============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 1 1.000 41.774 -33.905 -27.830 -99.200 -91.000 TYR 34 0.840 50.738 -17.886 -35.538 -99.200 -91.000 PHE 45 1.000 31.704 -12.660 -24.929 -99.200 -91.000 TYR 49 0.840 46.721 -12.785 -29.065 -99.200 -91.000 PHE 71 1.000 27.429 -26.684 -22.872 -99.200 -91.000 HIS 84 0.900 27.649 -11.578 -48.417 -99.200 -91.000 TYR 92 0.840 44.474 -21.339 -41.806 -99.200 -91.000 PHE 93 1.000 38.145 -25.458 -36.731 -99.200 -91.000 PHE 94 1.000 45.802 -22.087 -33.832 -99.200 -91.000 TYR 95 0.840 39.653 -26.784 -30.603 -99.200 -91.000 TYR 105 0.840 42.811 -19.936 -23.500 -99.200 -91.000 TYR 112 0.840 44.878 -6.455 -39.957 -99.200 -91.000 TYR 118 0.840 34.433 3.103 -31.476 -99.200 -91.000 HIS 123 0.900 40.540 7.903 -37.334 -99.200 -91.000 TYR 124 0.840 35.473 11.218 -42.050 -99.200 -91.000 TYR 135 0.840 34.292 7.029 -48.701 -99.200 -91.000 TYR 139 0.840 32.237 2.695 -45.194 -99.200 -91.000 TYR 141 0.840 24.160 -2.684 -51.855 -99.200 -91.000 PHE 144 1.000 20.377 -2.084 -44.068 -99.200 -91.000 TYR 149 0.840 25.661 -15.903 -46.637 -99.200 -91.000 HIS 151 0.900 18.745 -10.997 -40.479 -99.200 -91.000 PHE 153 1.000 22.908 -19.812 -44.855 -99.200 -91.000 HIS 157 0.900 26.629 -9.698 -35.319 -99.200 -91.000 PHE 179 1.000 29.145 -13.675 -37.953 -99.200 -91.000 TYR 194 0.840 21.451 -12.408 -20.815 -99.200 -91.000 TYR 199 0.840 25.316 4.638 -26.358 -99.200 -91.000 TYR 200 0.840 25.271 1.074 -31.632 -99.200 -91.000 PHE 207 1.000 9.147 -1.309 -24.004 -99.200 -91.000 TYR 212 0.840 15.634 -11.734 -29.143 -99.200 -91.000 TRP 219 1.040 16.454 -0.250 -32.798 -99.200 -91.000 TRP6 219 1.020 14.531 1.141 -32.825 -99.200 -91.000 PHE 235 1.000 16.743 6.099 -31.347 -99.200 -91.000 TYR 266 0.840 9.619 -6.365 -19.279 -99.200 -91.000 PHE 269 1.000 1.155 -1.016 -20.998 -99.200 -91.000 PHE 271 1.000 9.042 5.854 -20.736 -99.200 -91.000 HIS 277 0.900 12.200 15.890 -33.534 -99.200 -91.000 TRP 279 1.040 12.102 9.663 -38.501 -99.200 -91.000 TRP6 279 1.020 14.058 8.820 -37.481 -99.200 -91.000 PHE 283 1.000 18.840 11.752 -39.479 -99.200 -91.000 TYR 301 0.840 8.088 3.235 -30.706 -99.200 -91.000 HIS 315 0.900 15.047 3.823 -48.996 -99.200 -91.000 PHE 317 1.000 21.460 6.585 -47.987 -99.200 -91.000 PHE 318 1.000 21.559 1.437 -49.198 -99.200 -91.000 PHE 338 1.000 25.562 -3.559 -58.455 -99.200 -91.000 PHE 340 1.000 22.295 -8.609 -54.120 -99.200 -91.000 HIS 359 0.900 26.110 -1.232 -63.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1bB1 PHE 523 HA 0.03 -0.11 0.15 -0.75 4.62 3.93 1j1bB1 PHE 523 HB2 -0.00 0.01 -0.01 -0.04 3.15 3.10 1j1bB1 PHE 523 HB3 -0.04 -0.02 0.03 -0.04 3.06 2.99 1j1bB1 PHE 523 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.16 1j1bB1 PHE 523 HE2 -0.04 -0.00 0.00 -0.04 7.38 7.30 1j1bB1 PHE 523 HZ -0.03 0.00 0.01 -0.04 7.32 7.26 1j1bB1 GLY 524 H 0.24 0.03 -0.06 -0.55 8.43 8.10 1j1bB1 GLY 524 HA2 -0.01 0.20 0.86 -0.51 4.01 4.55 1j1bB1 GLY 524 HA3 0.14 0.04 0.39 -0.51 4.01 4.07 1j1bB1 SER 525 H 0.03 0.26 0.29 -0.55 8.46 8.49 1j1bB1 SER 525 HA 0.07 0.03 0.78 -0.75 4.49 4.62 1j1bB1 SER 525 HB2 0.00 0.02 0.18 -0.04 3.95 4.12 1j1bB1 SER 525 HB3 0.02 0.07 -0.10 -0.04 3.93 3.87 1j1bB1 MET 526 H 0.00 0.13 0.23 -0.55 8.47 8.29 1j1bB1 MET 526 HA -0.10 0.28 1.08 -0.75 4.52 5.03 1j1bB1 MET 526 HB2 -0.04 -0.04 -0.03 -0.04 2.15 2.00 1j1bB1 MET 526 HB3 -0.12 0.00 0.04 -0.04 2.03 1.92 1j1bB1 MET 526 HG2 -0.03 0.08 -0.23 -0.04 2.63 2.41 1j1bB1 MET 526 HG3 0.06 -0.10 -0.14 -0.04 2.56 2.34 1j1bB1 MET 526 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1j1bB1 LYS 527 H -0.13 0.46 0.28 -0.55 8.42 8.48 1j1bB1 LYS 527 HA -0.06 0.12 0.87 -0.75 4.32 4.49 1j1bB1 LYS 527 HB2 -0.10 -0.02 0.17 -0.04 1.87 1.88 1j1bB1 LYS 527 HB3 -0.07 0.02 0.02 -0.04 1.79 1.72 1j1bB1 LYS 527 HG2 -0.06 0.22 -0.33 -0.04 1.46 1.25 1j1bB1 LYS 527 HG3 -0.07 -0.01 -0.20 -0.04 1.46 1.14 1j1bB1 LYS 527 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 1j1bB1 LYS 527 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1j1bB1 LYS 527 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1j1bB1 LYS 527 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1j1bB1 VAL 528 H -0.06 0.17 0.17 -0.55 8.24 7.97 1j1bB1 VAL 528 HA -0.11 0.33 1.09 -0.75 4.13 4.69 1j1bB1 VAL 528 HB -0.05 -0.01 0.09 -0.04 2.12 2.12 1j1bB1 VAL 528 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.86 1j1bB1 VAL 528 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.78 1j1bB1 SER 529 H -0.08 0.54 0.42 -0.55 8.46 8.80 1j1bB1 SER 529 HA -0.04 0.13 0.56 -0.75 4.49 4.39 1j1bB1 SER 529 HB2 -0.04 -0.07 0.11 -0.04 3.95 3.91 1j1bB1 SER 529 HB3 -0.05 0.10 -0.22 -0.04 3.93 3.71 1j1bB1 ARG 530 H -0.03 0.22 0.02 -0.55 8.46 8.12 1j1bB1 ARG 530 HA -0.03 0.44 0.88 -0.75 4.34 4.88 1j1bB1 ARG 530 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.86 1j1bB1 ARG 530 HB3 -0.02 -0.16 -0.22 -0.04 1.80 1.36 1j1bB1 ARG 530 HG2 -0.02 0.20 -0.36 -0.04 1.67 1.45 1j1bB1 ARG 530 HG3 -0.03 -0.06 -0.48 -0.04 1.67 1.06 1j1bB1 ARG 530 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.06 1j1bB1 ARG 530 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.04 1j1bB1 ASP 531 H -0.03 0.26 0.03 -0.55 8.40 8.11 1j1bB1 ASP 531 HA -0.03 0.02 0.33 -0.75 4.63 4.20 1j1bB1 ASP 531 HB2 -0.03 0.04 0.09 -0.04 2.71 2.78 1j1bB1 ASP 531 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 1j1bB1 LYS 532 H -0.02 0.24 -0.03 -0.55 8.42 8.06 1j1bB1 LYS 532 HA -0.01 0.09 0.39 -0.75 4.32 4.03 1j1bB1 LYS 532 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 1j1bB1 LYS 532 HB3 -0.01 0.27 0.07 -0.04 1.79 2.08 1j1bB1 LYS 532 HG2 -0.01 -0.01 -0.25 -0.04 1.46 1.14 1j1bB1 LYS 532 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1j1bB1 LYS 532 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.54 1j1bB1 LYS 532 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 1j1bB1 LYS 532 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1j1bB1 LYS 532 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.89 1j1bB1 ASP 533 H -0.01 0.23 0.14 -0.55 8.40 8.21 1j1bB1 ASP 533 HA -0.01 0.07 0.34 -0.75 4.63 4.28 1j1bB1 ASP 533 HB2 -0.01 0.14 0.27 -0.04 2.71 3.08 1j1bB1 ASP 533 HB3 -0.00 0.03 0.19 -0.04 2.70 2.87 1j1bB1 GLY 534 H -0.01 0.05 -0.42 -0.55 8.43 7.50 1j1bB1 GLY 534 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 1j1bB1 GLY 534 HA3 -0.01 0.16 0.52 -0.51 4.01 4.18 1j1bB1 SER 535 H -0.01 0.31 -0.64 -0.55 8.46 7.57 1j1bB1 SER 535 HA -0.01 0.02 0.36 -0.75 4.49 4.11 1j1bB1 SER 535 HB2 -0.01 0.16 0.13 -0.04 3.95 4.18 1j1bB1 SER 535 HB3 -0.02 -0.23 0.14 -0.04 3.93 3.79 1j1bB1 LYS 536 H -0.01 0.10 0.28 -0.55 8.42 8.23 1j1bB1 LYS 536 HA -0.04 0.32 0.76 -0.75 4.32 4.61 1j1bB1 LYS 536 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 1j1bB1 LYS 536 HB3 -0.02 -0.09 0.24 -0.04 1.79 1.87 1j1bB1 LYS 536 HG2 -0.06 -0.04 -0.31 -0.04 1.46 1.01 1j1bB1 LYS 536 HG3 -0.05 0.06 0.04 -0.04 1.46 1.47 1j1bB1 LYS 536 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1j1bB1 LYS 536 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 1j1bB1 LYS 536 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.82 1j1bB1 LYS 536 HE3 -0.06 -0.00 -0.09 -0.04 2.99 2.80 1j1bB1 VAL 537 H -0.07 0.68 0.34 -0.55 8.24 8.65 1j1bB1 VAL 537 HA -0.11 0.27 0.99 -0.75 4.13 4.53 1j1bB1 VAL 537 HB -0.08 -0.09 -0.01 -0.04 2.12 1.90 1j1bB1 VAL 537 HG13 -0.12 0.00 -0.25 -0.04 0.97 0.57 1j1bB1 VAL 537 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 1j1bB1 THR 538 H -0.36 0.64 0.35 -0.55 8.28 8.35 1j1bB1 THR 538 HA -0.24 0.21 1.03 -0.75 4.39 4.64 1j1bB1 THR 538 HB -1.16 0.00 0.13 -0.04 4.32 3.26 1j1bB1 THR 538 HG23 -0.28 -0.01 -0.22 -0.04 1.22 0.67 1j1bB1 THR 539 H -0.21 0.75 0.37 -0.55 8.28 8.63 1j1bB1 THR 539 HA -0.25 0.31 1.15 -0.75 4.39 4.85 1j1bB1 THR 539 HB -0.13 0.03 0.16 -0.04 4.32 4.33 1j1bB1 THR 539 HG23 -0.12 -0.01 -0.19 -0.04 1.22 0.85 1j1bB1 VAL 540 H -0.24 0.67 0.38 -0.55 8.24 8.50 1j1bB1 VAL 540 HA -0.23 0.21 0.95 -0.75 4.13 4.31 1j1bB1 VAL 540 HB -0.68 0.07 0.01 -0.04 2.12 1.48 1j1bB1 VAL 540 HG13 -0.45 -0.02 -0.30 -0.04 0.97 0.16 1j1bB1 VAL 540 HG23 -0.68 0.03 -0.19 -0.04 0.95 0.06 1j1bB1 VAL 541 H -0.17 0.29 0.19 -0.55 8.24 8.00 1j1bB1 VAL 541 HA -0.15 0.25 0.93 -0.75 4.13 4.41 1j1bB1 VAL 541 HB -0.07 -0.02 0.19 -0.04 2.12 2.19 1j1bB1 VAL 541 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.69 1j1bB1 VAL 541 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 1j1bB1 ALA 542 H -0.21 0.65 0.26 -0.55 8.40 8.56 1j1bB1 ALA 542 HA -0.04 0.22 1.05 -0.75 4.34 4.82 1j1bB1 ALA 542 HB3 -0.14 -0.02 -0.17 -0.04 1.41 1.04 1j1bB1 THR 543 H -0.35 0.59 0.33 -0.55 8.28 8.30 1j1bB1 THR 543 HA -0.13 0.13 0.68 -0.75 4.39 4.31 1j1bB1 THR 543 HB -1.41 -0.04 0.13 -0.04 4.32 2.96 1j1bB1 THR 543 HG23 -0.03 0.06 -0.15 -0.04 1.22 1.06 1j1bB1 PRO 544 HA 0.23 0.05 0.47 -0.51 4.44 4.69 1j1bB1 PRO 544 HB2 0.08 0.13 -0.17 -0.04 2.28 2.29 1j1bB1 PRO 544 HB3 0.11 -0.07 0.11 -0.04 2.02 2.13 1j1bB1 PRO 544 HG2 0.04 0.09 0.14 -0.04 2.03 2.26 1j1bB1 PRO 544 HG3 0.07 0.03 0.12 -0.04 2.03 2.20 1j1bB1 PRO 544 HD2 0.01 -0.02 0.05 -0.04 3.68 3.68 1j1bB1 PRO 544 HD3 -0.02 0.24 0.11 -0.04 3.65 3.93 1j1bB1 GLY 545 H 0.13 0.75 0.32 -0.55 8.43 9.09 1j1bB1 GLY 545 HA2 0.30 -0.03 0.32 -0.51 4.01 4.10 1j1bB1 GLY 545 HA3 0.11 0.18 0.08 -0.51 4.01 3.86 1j1bB1 GLN 546 H 0.06 -0.10 0.05 -0.55 8.47 7.94 1j1bB1 GLN 546 HA 0.04 0.38 1.05 -0.75 4.36 5.08 1j1bB1 GLN 546 HB2 0.01 0.04 0.02 -0.04 2.15 2.19 1j1bB1 GLN 546 HB3 0.02 -0.15 0.11 -0.04 2.02 1.97 1j1bB1 GLN 546 HG2 0.02 -0.11 -0.05 -0.04 2.40 2.22 1j1bB1 GLN 546 HG3 0.03 -0.03 -0.13 -0.04 2.39 2.22 1j1bB1 GLN 546 HE21 0.00 0.03 -0.12 -0.04 6.97 6.84 1j1bB1 GLN 546 HE22 0.03 -0.13 -0.04 -0.04 7.69 7.50 1j1bB1 GLY 547 H 0.05 -0.11 0.06 -0.55 8.43 7.89 1j1bB1 GLY 547 HA2 0.04 0.03 0.31 -0.51 4.01 3.87 1j1bB1 GLY 547 HA3 0.05 -0.02 0.36 -0.51 4.01 3.89 1j1bB1 PRO 548 HA 0.05 0.12 0.49 -0.51 4.44 4.59 1j1bB1 PRO 548 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 1j1bB1 PRO 548 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1j1bB1 PRO 548 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1j1bB1 PRO 548 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1j1bB1 PRO 548 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1j1bB1 PRO 548 HD3 0.03 0.12 0.17 -0.04 3.65 3.94 1j1bB1 ASP 549 H 0.05 0.10 0.09 -0.55 8.40 8.08 1j1bB1 ASP 549 HA 0.04 0.12 0.34 -0.75 4.63 4.38 1j1bB1 ASP 549 HB2 0.06 0.04 0.12 -0.04 2.71 2.89 1j1bB1 ASP 549 HB3 0.04 -0.04 0.22 -0.04 2.70 2.87 1j1bB1 ARG 550 H 0.02 0.47 0.28 -0.55 8.46 8.67 1j1bB1 ARG 550 HA 0.00 0.13 0.83 -0.75 4.34 4.55 1j1bB1 ARG 550 HB2 0.02 0.04 0.16 -0.04 1.90 2.07 1j1bB1 ARG 550 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 1j1bB1 ARG 550 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1j1bB1 ARG 550 HG3 0.02 -0.03 -0.33 -0.04 1.67 1.29 1j1bB1 ARG 550 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 1j1bB1 ARG 550 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1j1bB1 PRO 551 HA -0.06 0.26 0.49 -0.51 4.44 4.62 1j1bB1 PRO 551 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.12 1j1bB1 PRO 551 HB3 -0.05 0.02 -0.06 -0.04 2.02 1.88 1j1bB1 PRO 551 HG2 -0.02 -0.00 0.02 -0.04 2.03 1.99 1j1bB1 PRO 551 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 1j1bB1 PRO 551 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1j1bB1 PRO 551 HD3 -0.01 0.30 -0.05 -0.04 3.65 3.85 1j1bB1 GLN 552 H -0.11 0.60 0.40 -0.55 8.47 8.81 1j1bB1 GLN 552 HA -0.07 0.15 0.94 -0.75 4.36 4.63 1j1bB1 GLN 552 HB2 -0.10 0.00 0.01 -0.04 2.15 2.02 1j1bB1 GLN 552 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 1j1bB1 GLN 552 HG2 -0.06 0.18 0.09 -0.04 2.40 2.57 1j1bB1 GLN 552 HG3 -0.27 -0.11 -0.04 -0.04 2.39 1.93 1j1bB1 GLN 552 HE21 0.16 -0.04 -0.03 -0.04 6.97 7.02 1j1bB1 GLN 552 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 1j1bB1 GLU 553 H -0.09 0.15 0.18 -0.55 8.60 8.30 1j1bB1 GLU 553 HA -0.14 0.26 0.85 -0.75 4.29 4.51 1j1bB1 GLU 553 HB2 -0.07 -0.01 0.13 -0.04 2.09 2.10 1j1bB1 GLU 553 HB3 -0.08 -0.04 0.04 -0.04 1.99 1.87 1j1bB1 GLU 553 HG2 -0.10 -0.02 -0.08 -0.04 2.34 2.10 1j1bB1 GLU 553 HG3 -0.10 0.03 -0.06 -0.04 2.34 2.17 1j1bB1 VAL 554 H -0.19 0.75 0.38 -0.55 8.24 8.62 1j1bB1 VAL 554 HA -0.09 0.13 0.95 -0.75 4.13 4.37 1j1bB1 VAL 554 HB -0.19 -0.04 -0.00 -0.04 2.12 1.85 1j1bB1 VAL 554 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.83 1j1bB1 VAL 554 HG23 -0.66 0.03 -0.31 -0.04 0.95 -0.03 1j1bB1 SER 555 H -0.02 0.16 0.19 -0.55 8.46 8.24 1j1bB1 SER 555 HA -0.21 0.51 1.19 -0.75 4.49 5.23 1j1bB1 SER 555 HB2 -0.05 -0.09 0.10 -0.04 3.95 3.88 1j1bB1 SER 555 HB3 -0.10 0.01 -0.05 -0.04 3.93 3.76 1j1bB1 TYR 556 H -0.48 0.57 0.38 -0.55 8.29 8.21 1j1bB1 TYR 556 HA -0.01 0.14 0.97 -0.75 4.56 4.91 1j1bB1 TYR 556 HB2 0.01 0.04 -0.12 -0.04 3.06 2.95 1j1bB1 TYR 556 HB3 0.02 -0.03 -0.34 -0.04 2.98 2.59 1j1bB1 TYR 556 HD2 -0.02 0.00 -0.38 -0.04 7.15 6.71 1j1bB1 TYR 556 HE2 -0.10 -0.01 -0.18 -0.04 6.85 6.51 1j1bB1 THR 557 H 0.14 0.64 0.32 -0.55 8.28 8.84 1j1bB1 THR 557 HA 0.05 0.22 0.96 -0.75 4.39 4.85 1j1bB1 THR 557 HB 0.01 -0.08 0.21 -0.04 4.32 4.42 1j1bB1 THR 557 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 1j1bB1 ASP 558 H 0.03 0.17 0.19 -0.55 8.40 8.24 1j1bB1 ASP 558 HA 0.02 0.04 0.39 -0.75 4.63 4.33 1j1bB1 ASP 558 HB2 0.01 0.04 -0.04 -0.04 2.71 2.67 1j1bB1 ASP 558 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 1j1bB1 THR 559 H 0.05 -0.01 -0.06 -0.55 8.28 7.72 1j1bB1 THR 559 HA 0.05 0.47 0.71 -0.75 4.39 4.88 1j1bB1 THR 559 HB 0.04 -0.07 0.05 -0.04 4.32 4.30 1j1bB1 THR 559 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1j1bB1 LYS 560 H 0.14 0.35 0.32 -0.55 8.42 8.68 1j1bB1 LYS 560 HA 0.12 0.01 0.54 -0.75 4.32 4.23 1j1bB1 LYS 560 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 1j1bB1 LYS 560 HB3 0.04 0.11 -0.02 -0.04 1.79 1.88 1j1bB1 LYS 560 HG2 0.02 0.17 -0.20 -0.04 1.46 1.40 1j1bB1 LYS 560 HG3 0.03 -0.11 0.04 -0.04 1.46 1.38 1j1bB1 LYS 560 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1j1bB1 LYS 560 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.56 1j1bB1 LYS 560 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1j1bB1 LYS 560 HE3 0.02 0.03 -0.04 -0.04 2.99 2.95 1j1bB1 VAL 561 H 0.09 0.12 0.16 -0.55 8.24 8.06 1j1bB1 VAL 561 HA -0.16 0.07 0.60 -0.75 4.13 3.90 1j1bB1 VAL 561 HB -0.03 0.00 0.15 -0.04 2.12 2.20 1j1bB1 VAL 561 HG13 -0.16 0.01 0.01 -0.04 0.97 0.79 1j1bB1 VAL 561 HG23 -0.15 -0.01 0.04 -0.04 0.95 0.79 1j1bB1 ILE 562 H -0.08 0.75 0.56 -0.55 8.25 8.93 1j1bB1 ILE 562 HA 0.01 0.18 0.89 -0.75 4.18 4.51 1j1bB1 ILE 562 HB 0.08 -0.01 0.13 -0.04 1.89 2.05 1j1bB1 ILE 562 HG12 0.05 -0.05 -0.35 -0.04 1.49 1.10 1j1bB1 ILE 562 HG13 0.02 -0.02 -0.34 -0.04 1.21 0.83 1j1bB1 ILE 562 HG23 0.07 0.04 -0.16 -0.04 0.93 0.84 1j1bB1 ILE 562 HD13 0.19 -0.01 -0.17 -0.04 0.88 0.86 1j1bB1 GLY 563 H -0.11 0.23 0.36 -0.55 8.43 8.37 1j1bB1 GLY 563 HA2 -0.07 0.12 0.54 -0.51 4.01 4.10 1j1bB1 GLY 563 HA3 -0.07 0.05 0.38 -0.51 4.01 3.86 1j1bB1 ASN 564 H -0.09 0.31 0.25 -0.55 8.53 8.45 1j1bB1 ASN 564 HA -0.10 0.16 0.81 -0.75 4.76 4.88 1j1bB1 ASN 564 HB2 -0.08 -0.06 -0.23 -0.04 2.88 2.48 1j1bB1 ASN 564 HB3 -0.08 0.00 -0.05 -0.04 2.79 2.62 1j1bB1 ASN 564 HD21 -0.07 -0.02 0.04 -0.04 7.03 6.94 1j1bB1 ASN 564 HD22 -0.08 -0.04 -0.05 -0.04 7.74 7.53 1j1bB1 GLY 565 H -0.08 0.63 0.35 -0.55 8.43 8.78 1j1bB1 GLY 565 HA2 -0.19 0.09 0.48 -0.51 4.01 3.87 1j1bB1 GLY 565 HA3 -0.24 -0.00 0.39 -0.51 4.01 3.64 1j1bB1 SER 566 H -0.30 0.18 0.16 -0.55 8.46 7.95 1j1bB1 SER 566 HA -0.01 0.11 0.40 -0.75 4.49 4.24 1j1bB1 SER 566 HB2 0.12 0.06 0.08 -0.04 3.95 4.17 1j1bB1 SER 566 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1j1bB1 PHE 567 H -0.25 -0.11 -0.50 -0.55 8.34 6.93 1j1bB1 PHE 567 HA 0.02 0.16 0.66 -0.75 4.62 4.71 1j1bB1 PHE 567 HB2 0.01 -0.04 -0.03 -0.04 3.15 3.04 1j1bB1 PHE 567 HB3 0.02 0.02 0.03 -0.04 3.06 3.09 1j1bB1 PHE 567 HD2 0.01 -0.00 -0.24 -0.04 7.28 7.00 1j1bB1 PHE 567 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 1j1bB1 PHE 567 HZ 0.02 0.05 -0.05 -0.04 7.32 7.30 1j1bB1 GLY 568 H 0.05 0.02 -0.05 -0.55 8.43 7.90 1j1bB1 GLY 568 HA2 0.11 0.11 0.55 -0.51 4.01 4.27 1j1bB1 GLY 568 HA3 0.11 0.20 0.47 -0.51 4.01 4.28 1j1bB1 VAL 569 H 0.02 0.53 0.33 -0.55 8.24 8.57 1j1bB1 VAL 569 HA -0.13 0.16 0.95 -0.75 4.13 4.35 1j1bB1 VAL 569 HB -0.23 -0.04 0.08 -0.04 2.12 1.90 1j1bB1 VAL 569 HG13 -0.57 0.04 -0.00 -0.04 0.97 0.39 1j1bB1 VAL 569 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.72 1j1bB1 VAL 570 H -0.19 0.48 0.12 -0.55 8.24 8.10 1j1bB1 VAL 570 HA -0.04 0.29 1.06 -0.75 4.13 4.69 1j1bB1 VAL 570 HB -0.06 -0.06 0.01 -0.04 2.12 1.96 1j1bB1 VAL 570 HG13 0.02 0.02 -0.24 -0.04 0.97 0.74 1j1bB1 VAL 570 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 1j1bB1 TYR 571 H 0.18 0.61 0.30 -0.55 8.29 8.83 1j1bB1 TYR 571 HA 0.01 0.16 1.05 -0.75 4.56 5.03 1j1bB1 TYR 571 HB2 -0.02 -0.03 -0.03 -0.04 3.06 2.94 1j1bB1 TYR 571 HB3 -0.00 0.02 0.01 -0.04 2.98 2.96 1j1bB1 TYR 571 HD2 -0.00 0.08 -0.11 -0.04 7.15 7.08 1j1bB1 TYR 571 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 1j1bB1 GLN 572 H 0.12 0.67 0.41 -0.55 8.47 9.13 1j1bB1 GLN 572 HA 0.04 0.25 1.03 -0.75 4.36 4.93 1j1bB1 GLN 572 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 1j1bB1 GLN 572 HB3 -0.02 0.02 0.14 -0.04 2.02 2.11 1j1bB1 GLN 572 HG2 -0.21 0.05 0.01 -0.04 2.40 2.20 1j1bB1 GLN 572 HG3 -0.57 -0.02 0.06 -0.04 2.39 1.82 1j1bB1 GLN 572 HE21 -0.34 -0.01 -0.03 -0.04 6.97 6.54 1j1bB1 GLN 572 HE22 -1.61 -0.02 -0.05 -0.04 7.69 5.96 1j1bB1 ALA 573 H -0.06 0.58 0.35 -0.55 8.40 8.72 1j1bB1 ALA 573 HA 0.00 0.32 0.56 -0.75 4.34 4.46 1j1bB1 ALA 573 HB3 -0.13 -0.03 -0.22 -0.04 1.41 0.98 1j1bB1 LYS 574 H 0.06 0.67 0.20 -0.55 8.42 8.79 1j1bB1 LYS 574 HA 0.00 0.29 0.97 -0.75 4.32 4.83 1j1bB1 LYS 574 HB2 -0.01 0.02 -0.09 -0.04 1.87 1.75 1j1bB1 LYS 574 HB3 0.03 -0.15 -0.05 -0.04 1.79 1.58 1j1bB1 LYS 574 HG2 0.02 0.04 -0.34 -0.04 1.46 1.13 1j1bB1 LYS 574 HG3 -0.01 0.09 -0.15 -0.04 1.46 1.35 1j1bB1 LYS 574 HD2 0.01 -0.09 -0.18 -0.04 1.69 1.39 1j1bB1 LYS 574 HD3 0.00 0.05 -0.06 -0.04 1.68 1.64 1j1bB1 LYS 574 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.92 1j1bB1 LYS 574 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1j1bB1 LEU 575 H 0.04 0.99 0.16 -0.55 8.37 9.01 1j1bB1 LEU 575 HA 0.12 0.15 0.62 -0.75 4.35 4.49 1j1bB1 LEU 575 HB2 0.06 -0.11 0.16 -0.04 1.64 1.71 1j1bB1 LEU 575 HB3 0.08 -0.12 0.08 -0.04 1.64 1.63 1j1bB1 LEU 575 HG 0.08 0.16 -0.12 -0.04 1.64 1.72 1j1bB1 LEU 575 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.94 1j1bB1 LEU 575 HD23 0.17 -0.01 -0.15 -0.04 0.89 0.85 1j1bB1 CYS 576 H 0.06 0.64 0.33 -0.55 8.50 8.99 1j1bB1 CYS 576 HA 0.02 0.07 0.24 -0.75 4.58 4.16 1j1bB1 CYS 576 HB2 -0.00 -0.01 0.08 -0.04 2.97 2.99 1j1bB1 CYS 576 HB3 -0.01 0.02 -0.09 -0.04 2.97 2.85 1j1bB1 ASP 577 H 0.02 0.00 -0.15 -0.55 8.40 7.73 1j1bB1 ASP 577 HA 0.01 0.26 0.83 -0.75 4.63 4.97 1j1bB1 ASP 577 HB2 0.02 -0.07 0.14 -0.04 2.71 2.75 1j1bB1 ASP 577 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1j1bB1 SER 578 H 0.03 0.02 0.05 -0.55 8.46 8.01 1j1bB1 SER 578 HA 0.02 0.13 0.43 -0.75 4.49 4.31 1j1bB1 SER 578 HB2 0.03 0.07 0.11 -0.04 3.95 4.11 1j1bB1 SER 578 HB3 0.03 0.03 0.13 -0.04 3.93 4.08 1j1bB1 GLY 579 H 0.03 0.31 -0.38 -0.55 8.43 7.84 1j1bB1 GLY 579 HA2 0.02 0.10 0.18 -0.51 4.01 3.79 1j1bB1 GLY 579 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 1j1bB1 GLU 580 H 0.03 -0.15 -0.51 -0.55 8.60 7.43 1j1bB1 GLU 580 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1j1bB1 GLU 580 HB2 0.04 -0.12 0.05 -0.04 2.09 2.01 1j1bB1 GLU 580 HB3 0.04 0.04 -0.12 -0.04 1.99 1.90 1j1bB1 GLU 580 HG2 0.04 0.05 0.09 -0.04 2.34 2.48 1j1bB1 GLU 580 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1j1bB1 LEU 581 H 0.02 0.12 0.24 -0.55 8.37 8.20 1j1bB1 LEU 581 HA -0.05 0.27 0.90 -0.75 4.35 4.72 1j1bB1 LEU 581 HB2 -0.05 -0.05 0.16 -0.04 1.64 1.66 1j1bB1 LEU 581 HB3 -0.40 0.02 0.05 -0.04 1.64 1.28 1j1bB1 LEU 581 HG -0.08 0.04 0.00 -0.04 1.64 1.57 1j1bB1 LEU 581 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.62 1j1bB1 LEU 581 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.58 1j1bB1 VAL 582 H -0.04 0.64 0.44 -0.55 8.24 8.73 1j1bB1 VAL 582 HA 0.11 0.06 0.82 -0.75 4.13 4.37 1j1bB1 VAL 582 HB 0.03 0.15 0.07 -0.04 2.12 2.33 1j1bB1 VAL 582 HG13 0.04 -0.03 -0.29 -0.04 0.97 0.65 1j1bB1 VAL 582 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 1j1bB1 ALA 583 H 0.08 0.69 0.19 -0.55 8.40 8.81 1j1bB1 ALA 583 HA 0.11 0.35 1.06 -0.75 4.34 5.11 1j1bB1 ALA 583 HB3 0.12 -0.02 -0.04 -0.04 1.41 1.43 1j1bB1 ILE 584 H 0.10 0.66 0.23 -0.55 8.25 8.69 1j1bB1 ILE 584 HA 0.04 0.36 1.05 -0.75 4.18 4.88 1j1bB1 ILE 584 HB 0.08 -0.08 0.03 -0.04 1.89 1.88 1j1bB1 ILE 584 HG12 -0.01 0.04 -0.27 -0.04 1.49 1.21 1j1bB1 ILE 584 HG13 -0.07 -0.04 -0.58 -0.04 1.21 0.48 1j1bB1 ILE 584 HG23 0.01 -0.01 -0.35 -0.04 0.93 0.54 1j1bB1 ILE 584 HD13 -0.46 -0.01 -0.26 -0.04 0.88 0.11 1j1bB1 LYS 585 H 0.03 0.67 0.23 -0.55 8.42 8.80 1j1bB1 LYS 585 HA 0.04 0.13 0.81 -0.75 4.32 4.55 1j1bB1 LYS 585 HB2 0.03 -0.00 0.02 -0.04 1.87 1.88 1j1bB1 LYS 585 HB3 0.02 -0.03 0.18 -0.04 1.79 1.92 1j1bB1 LYS 585 HG2 0.05 0.00 -0.31 -0.04 1.46 1.15 1j1bB1 LYS 585 HG3 0.03 0.03 -0.19 -0.04 1.46 1.29 1j1bB1 LYS 585 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 1j1bB1 LYS 585 HD3 0.05 -0.02 -0.08 -0.04 1.68 1.58 1j1bB1 LYS 585 HE2 0.09 0.02 -0.16 -0.04 2.99 2.90 1j1bB1 LYS 585 HE3 0.05 0.02 -0.18 -0.04 2.99 2.84 1j1bB1 LYS 586 H 0.09 0.74 0.38 -0.55 8.42 9.08 1j1bB1 LYS 586 HA 0.06 0.27 0.93 -0.75 4.32 4.82 1j1bB1 LYS 586 HB2 0.19 -0.01 -0.02 -0.04 1.87 2.00 1j1bB1 LYS 586 HB3 0.19 -0.05 0.20 -0.04 1.79 2.10 1j1bB1 LYS 586 HG2 0.11 -0.03 -0.26 -0.04 1.46 1.24 1j1bB1 LYS 586 HG3 0.08 0.04 -0.15 -0.04 1.46 1.38 1j1bB1 LYS 586 HD2 0.02 0.00 -0.11 -0.04 1.69 1.56 1j1bB1 LYS 586 HD3 -0.07 -0.02 -0.09 -0.04 1.68 1.45 1j1bB1 LYS 586 HE2 -0.94 -0.02 -0.14 -0.04 2.99 1.85 1j1bB1 LYS 586 HE3 -0.09 0.02 -0.17 -0.04 2.99 2.71 1j1bB1 VAL 587 H 0.12 0.74 0.34 -0.55 8.24 8.89 1j1bB1 VAL 587 HA 0.18 0.22 0.96 -0.75 4.13 4.73 1j1bB1 VAL 587 HB 0.06 0.00 0.01 -0.04 2.12 2.15 1j1bB1 VAL 587 HG13 0.05 0.01 -0.17 -0.04 0.97 0.81 1j1bB1 VAL 587 HG23 0.12 -0.02 -0.34 -0.04 0.95 0.66 1j1bB1 LEU 588 H 0.10 0.30 0.23 -0.55 8.37 8.45 1j1bB1 LEU 588 HA -0.49 0.07 0.59 -0.75 4.35 3.76 1j1bB1 LEU 588 HB2 -0.09 0.02 0.17 -0.04 1.64 1.70 1j1bB1 LEU 588 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 1j1bB1 LEU 588 HG -0.26 0.13 -0.01 -0.04 1.64 1.45 1j1bB1 LEU 588 HD13 -0.63 -0.02 -0.03 -0.04 0.93 0.21 1j1bB1 LEU 588 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1j1bB1 GLN 589 H -0.14 0.80 0.51 -0.55 8.47 9.09 1j1bB1 GLN 589 HA 0.01 0.09 0.88 -0.75 4.36 4.59 1j1bB1 GLN 589 HB2 0.15 -0.08 -0.05 -0.04 2.15 2.13 1j1bB1 GLN 589 HB3 0.09 0.01 -0.05 -0.04 2.02 2.03 1j1bB1 GLN 589 HG2 0.35 -0.02 -0.12 -0.04 2.40 2.57 1j1bB1 GLN 589 HG3 0.05 0.07 -0.37 -0.04 2.39 2.10 1j1bB1 GLN 589 HE21 0.06 -0.11 -0.07 -0.04 6.97 6.81 1j1bB1 GLN 589 HE22 0.03 0.51 0.00 -0.04 7.69 8.19 1j1bB1 ASP 590 H 0.01 0.16 0.15 -0.55 8.40 8.17 1j1bB1 ASP 590 HA -0.07 0.08 0.66 -0.75 4.63 4.54 1j1bB1 ASP 590 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 1j1bB1 ASP 590 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 1j1bB1 LYS 591 H -0.11 0.18 0.22 -0.55 8.42 8.15 1j1bB1 LYS 591 HA -0.13 0.12 0.34 -0.75 4.32 3.89 1j1bB1 LYS 591 HB2 -0.13 -0.05 0.13 -0.04 1.87 1.78 1j1bB1 LYS 591 HB3 -0.15 0.03 0.09 -0.04 1.79 1.72 1j1bB1 LYS 591 HG2 -0.14 0.01 0.06 -0.04 1.46 1.36 1j1bB1 LYS 591 HG3 -0.15 0.03 0.03 -0.04 1.46 1.33 1j1bB1 LYS 591 HD2 -0.07 0.01 0.12 -0.04 1.69 1.70 1j1bB1 LYS 591 HD3 -0.09 0.04 0.19 -0.04 1.68 1.78 1j1bB1 LYS 591 HE2 -0.08 0.00 0.08 -0.04 2.99 2.96 1j1bB1 LYS 591 HE3 -0.06 0.08 0.14 -0.04 2.99 3.11 1j1bB1 ARG 592 H -0.26 -0.14 -0.59 -0.55 8.46 6.92 1j1bB1 ARG 592 HA -0.34 0.08 0.43 -0.75 4.34 3.76 1j1bB1 ARG 592 HB2 -0.48 -0.05 0.06 -0.04 1.90 1.40 1j1bB1 ARG 592 HB3 -1.08 -0.07 0.08 -0.04 1.80 0.68 1j1bB1 ARG 592 HG2 -0.89 -0.02 -0.02 -0.04 1.67 0.70 1j1bB1 ARG 592 HG3 -2.53 0.02 -0.19 -0.04 1.67 -1.07 1j1bB1 ARG 592 HD2 -0.36 0.06 0.07 -0.04 3.22 2.95 1j1bB1 ARG 592 HD3 -0.29 -0.03 0.01 -0.04 3.22 2.87 1j1bB1 PHE 593 H -0.33 0.06 -0.01 -0.55 8.34 7.51 1j1bB1 PHE 593 HA -0.03 0.25 0.90 -0.75 4.62 4.99 1j1bB1 PHE 593 HB2 -0.03 0.12 0.03 -0.04 3.15 3.24 1j1bB1 PHE 593 HB3 -0.02 -0.00 0.14 -0.04 3.06 3.13 1j1bB1 PHE 593 HD2 -0.03 0.04 -0.05 -0.04 7.28 7.21 1j1bB1 PHE 593 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 1j1bB1 PHE 593 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1j1bB1 LYS 594 H 0.15 0.11 0.12 -0.55 8.42 8.24 1j1bB1 LYS 594 HA 0.06 0.15 0.59 -0.75 4.32 4.36 1j1bB1 LYS 594 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.83 1j1bB1 LYS 594 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 1j1bB1 LYS 594 HG2 0.04 0.06 -0.07 -0.04 1.46 1.44 1j1bB1 LYS 594 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 1j1bB1 LYS 594 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1j1bB1 LYS 594 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1j1bB1 LYS 594 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1j1bB1 LYS 594 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1j1bB1 ASN 595 H 0.04 0.17 0.12 -0.55 8.53 8.30 1j1bB1 ASN 595 HA 0.02 0.11 0.59 -0.75 4.76 4.72 1j1bB1 ASN 595 HB2 0.03 0.11 0.12 -0.04 2.88 3.10 1j1bB1 ASN 595 HB3 -0.03 -0.03 0.17 -0.04 2.79 2.85 1j1bB1 ASN 595 HD21 -0.01 0.02 -0.01 -0.04 7.03 7.00 1j1bB1 ASN 595 HD22 0.01 0.09 0.03 -0.04 7.74 7.83 1j1bB1 ARG 596 H -0.02 0.25 0.21 -0.55 8.46 8.34 1j1bB1 ARG 596 HA -0.04 0.09 0.33 -0.75 4.34 3.97 1j1bB1 ARG 596 HB2 -0.05 0.05 0.13 -0.04 1.90 1.98 1j1bB1 ARG 596 HB3 -0.04 0.01 0.08 -0.04 1.80 1.82 1j1bB1 ARG 596 HG2 -0.03 0.03 -0.16 -0.04 1.67 1.48 1j1bB1 ARG 596 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1j1bB1 ARG 596 HD2 -0.04 0.07 -0.01 -0.04 3.22 3.19 1j1bB1 ARG 596 HD3 -0.03 0.01 0.09 -0.04 3.22 3.25 1j1bB1 GLU 597 H -0.03 0.06 -0.15 -0.55 8.60 7.94 1j1bB1 GLU 597 HA 0.02 0.24 0.35 -0.75 4.29 4.15 1j1bB1 GLU 597 HB2 0.01 0.08 -0.02 -0.04 2.09 2.12 1j1bB1 GLU 597 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.85 1j1bB1 GLU 597 HG2 0.03 0.04 -0.29 -0.04 2.34 2.08 1j1bB1 GLU 597 HG3 0.12 -0.04 -0.30 -0.04 2.34 2.07 1j1bB1 LEU 598 H -0.07 0.05 -0.30 -0.55 8.37 7.50 1j1bB1 LEU 598 HA -0.16 0.05 0.32 -0.75 4.35 3.80 1j1bB1 LEU 598 HB2 -0.20 -0.06 0.02 -0.04 1.64 1.35 1j1bB1 LEU 598 HB3 -0.15 0.08 0.10 -0.04 1.64 1.62 1j1bB1 LEU 598 HG -0.40 0.09 -0.32 -0.04 1.64 0.97 1j1bB1 LEU 598 HD13 -0.78 0.00 -0.07 -0.04 0.93 0.04 1j1bB1 LEU 598 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.18 1j1bB1 GLN 599 H -0.09 0.49 -0.13 -0.55 8.47 8.19 1j1bB1 GLN 599 HA -0.10 0.05 0.30 -0.75 4.36 3.86 1j1bB1 GLN 599 HB2 -0.06 0.07 0.05 -0.04 2.15 2.17 1j1bB1 GLN 599 HB3 -0.05 0.00 -0.01 -0.04 2.02 1.92 1j1bB1 GLN 599 HG2 -0.04 0.14 -0.18 -0.04 2.40 2.29 1j1bB1 GLN 599 HG3 -0.03 -0.03 -0.07 -0.04 2.39 2.22 1j1bB1 GLN 599 HE21 -0.07 0.01 -0.05 -0.04 6.97 6.82 1j1bB1 GLN 599 HE22 -0.04 -0.04 0.02 -0.04 7.69 7.59 1j1bB1 ILE 600 H -0.09 0.39 -0.42 -0.55 8.25 7.58 1j1bB1 ILE 600 HA -0.14 0.07 0.49 -0.75 4.18 3.85 1j1bB1 ILE 600 HB -0.07 0.09 0.14 -0.04 1.89 2.01 1j1bB1 ILE 600 HG12 -0.06 -0.03 -0.09 -0.04 1.49 1.27 1j1bB1 ILE 600 HG13 -0.05 0.00 -0.07 -0.04 1.21 1.05 1j1bB1 ILE 600 HG23 -0.19 -0.02 -0.22 -0.04 0.93 0.45 1j1bB1 ILE 600 HD13 0.02 -0.04 -0.25 -0.04 0.88 0.57 1j1bB1 MET 601 H -0.16 0.64 0.07 -0.55 8.47 8.47 1j1bB1 MET 601 HA -0.35 -0.03 0.33 -0.75 4.52 3.71 1j1bB1 MET 601 HB2 -0.13 0.07 0.11 -0.04 2.15 2.16 1j1bB1 MET 601 HB3 -0.12 -0.04 -0.02 -0.04 2.03 1.82 1j1bB1 MET 601 HG2 -0.14 0.02 0.06 -0.04 2.63 2.53 1j1bB1 MET 601 HG3 -0.03 -0.12 -0.13 -0.04 2.56 2.24 1j1bB1 MET 601 HE3 -0.00 0.01 -0.13 -0.04 2.10 1.94 1j1bB1 ARG 602 H -0.14 0.47 -0.42 -0.55 8.46 7.82 1j1bB1 ARG 602 HA -0.05 0.09 0.43 -0.75 4.34 4.06 1j1bB1 ARG 602 HB2 -0.09 0.06 0.05 -0.04 1.90 1.87 1j1bB1 ARG 602 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 1j1bB1 ARG 602 HG2 -0.07 0.06 0.04 -0.04 1.67 1.66 1j1bB1 ARG 602 HG3 -0.20 0.16 -0.01 -0.04 1.67 1.57 1j1bB1 ARG 602 HD2 -0.41 -0.17 -0.13 -0.04 3.22 2.47 1j1bB1 ARG 602 HD3 -0.11 -0.05 -0.10 -0.04 3.22 2.92 1j1bB1 LYS 603 H -0.15 0.37 -0.24 -0.55 8.42 7.84 1j1bB1 LYS 603 HA -0.08 0.19 0.83 -0.75 4.32 4.50 1j1bB1 LYS 603 HB2 -0.22 -0.08 0.16 -0.04 1.87 1.68 1j1bB1 LYS 603 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.66 1j1bB1 LYS 603 HG2 -0.22 0.24 0.17 -0.04 1.46 1.61 1j1bB1 LYS 603 HG3 -0.43 -0.07 -0.14 -0.04 1.46 0.78 1j1bB1 LYS 603 HD2 -0.25 -0.07 -0.01 -0.04 1.69 1.32 1j1bB1 LYS 603 HD3 -0.25 -0.05 0.02 -0.04 1.68 1.36 1j1bB1 LYS 603 HE2 -0.11 0.09 0.05 -0.04 2.99 2.98 1j1bB1 LYS 603 HE3 -0.11 -0.04 -0.06 -0.04 2.99 2.74 1j1bB1 LEU 604 H -0.14 0.35 -0.35 -0.55 8.37 7.69 1j1bB1 LEU 604 HA 0.05 0.09 0.76 -0.75 4.35 4.50 1j1bB1 LEU 604 HB2 -0.16 0.10 0.06 -0.04 1.64 1.59 1j1bB1 LEU 604 HB3 0.05 -0.12 -0.07 -0.04 1.64 1.46 1j1bB1 LEU 604 HG -0.29 0.37 -0.09 -0.04 1.64 1.59 1j1bB1 LEU 604 HD13 -0.59 -0.05 -0.14 -0.04 0.93 0.11 1j1bB1 LEU 604 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.44 1j1bB1 ASP 605 H 0.25 0.15 -0.01 -0.55 8.40 8.24 1j1bB1 ASP 605 HA -0.02 0.11 0.61 -0.75 4.63 4.58 1j1bB1 ASP 605 HB2 0.03 0.16 -0.25 -0.04 2.71 2.60 1j1bB1 ASP 605 HB3 0.08 -0.04 0.09 -0.04 2.70 2.79 1j1bB1 HIS 606 H -0.06 0.39 0.08 -0.55 8.41 8.28 1j1bB1 HIS 606 HA -0.32 0.14 0.70 -0.75 4.63 4.40 1j1bB1 HIS 606 HB2 -1.23 0.07 -0.25 -0.04 3.26 1.82 1j1bB1 HIS 606 HB3 -0.30 -0.01 -0.06 -0.04 3.20 2.78 1j1bB1 HIS 606 HD2 -0.47 0.02 0.02 -0.04 6.97 6.50 1j1bB1 HIS 606 HE1 -0.15 0.10 -0.11 -0.04 7.75 7.55 1j1bB1 CYS 607 H -0.67 0.20 0.12 -0.55 8.50 7.59 1j1bB1 CYS 607 HA -0.11 0.12 0.41 -0.75 4.58 4.24 1j1bB1 CYS 607 HB2 -0.14 0.02 0.12 -0.04 2.97 2.94 1j1bB1 CYS 607 HB3 -0.21 0.00 0.10 -0.04 2.97 2.83 1j1bB1 ASN 608 H 0.53 -0.01 -0.40 -0.55 8.53 8.11 1j1bB1 ASN 608 HA 0.03 0.42 1.00 -0.75 4.76 5.45 1j1bB1 ASN 608 HB2 0.19 -0.10 0.07 -0.04 2.88 3.00 1j1bB1 ASN 608 HB3 0.02 0.01 0.20 -0.04 2.79 2.99 1j1bB1 ASN 608 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1j1bB1 ASN 608 HD22 0.00 0.42 0.18 -0.04 7.74 8.31 1j1bB1 ILE 609 H 0.07 0.53 -0.26 -0.55 8.25 8.04 1j1bB1 ILE 609 HA 0.11 0.09 0.88 -0.75 4.18 4.50 1j1bB1 ILE 609 HB 0.05 -0.03 0.01 -0.04 1.89 1.88 1j1bB1 ILE 609 HG12 0.15 0.05 -0.02 -0.04 1.49 1.63 1j1bB1 ILE 609 HG13 -0.01 -0.17 -0.42 -0.04 1.21 0.58 1j1bB1 ILE 609 HG23 0.13 0.07 -0.13 -0.04 0.93 0.96 1j1bB1 ILE 609 HD13 0.19 0.02 -0.07 -0.04 0.88 0.98 1j1bB1 VAL 610 H 0.10 0.56 0.08 -0.55 8.24 8.43 1j1bB1 VAL 610 HA 0.01 -0.00 0.34 -0.75 4.13 3.72 1j1bB1 VAL 610 HB 0.03 0.03 -0.04 -0.04 2.12 2.09 1j1bB1 VAL 610 HG13 0.11 -0.00 -0.03 -0.04 0.97 1.00 1j1bB1 VAL 610 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1j1bB1 ARG 611 H -0.01 0.04 0.20 -0.55 8.46 8.13 1j1bB1 ARG 611 HA -0.02 0.23 0.68 -0.75 4.34 4.47 1j1bB1 ARG 611 HB2 -0.03 0.08 0.08 -0.04 1.90 1.99 1j1bB1 ARG 611 HB3 -0.03 -0.12 0.13 -0.04 1.80 1.74 1j1bB1 ARG 611 HG2 -0.05 -0.03 -0.58 -0.04 1.67 0.96 1j1bB1 ARG 611 HG3 -0.03 0.10 -0.02 -0.04 1.67 1.68 1j1bB1 ARG 611 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 1j1bB1 ARG 611 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1j1bB1 LEU 612 H -0.04 0.32 0.13 -0.55 8.37 8.24 1j1bB1 LEU 612 HA -0.03 0.09 0.71 -0.75 4.35 4.37 1j1bB1 LEU 612 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1j1bB1 LEU 612 HB3 -0.02 0.15 0.08 -0.04 1.64 1.81 1j1bB1 LEU 612 HG 0.08 -0.04 -0.37 -0.04 1.64 1.27 1j1bB1 LEU 612 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 1j1bB1 LEU 612 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 1j1bB1 ARG 613 H -0.14 0.60 0.34 -0.55 8.46 8.70 1j1bB1 ARG 613 HA -0.23 0.02 0.52 -0.75 4.34 3.90 1j1bB1 ARG 613 HB2 -0.67 0.05 0.09 -0.04 1.90 1.33 1j1bB1 ARG 613 HB3 -1.17 -0.05 -0.04 -0.04 1.80 0.50 1j1bB1 ARG 613 HG2 -0.18 -0.02 -0.07 -0.04 1.67 1.36 1j1bB1 ARG 613 HG3 -0.17 0.02 -0.14 -0.04 1.67 1.35 1j1bB1 ARG 613 HD2 -0.16 0.01 -0.17 -0.04 3.22 2.85 1j1bB1 ARG 613 HD3 -0.23 -0.03 -0.08 -0.04 3.22 2.85 1j1bB1 TYR 614 H -0.17 0.37 0.24 -0.55 8.29 8.18 1j1bB1 TYR 614 HA 0.15 0.21 0.37 -0.75 4.56 4.53 1j1bB1 TYR 614 HB2 0.03 -0.04 -0.16 -0.04 3.06 2.85 1j1bB1 TYR 614 HB3 0.01 0.04 -0.28 -0.04 2.98 2.71 1j1bB1 TYR 614 HD2 0.09 0.04 -0.22 -0.04 7.15 7.01 1j1bB1 TYR 614 HE2 0.06 -0.00 -0.14 -0.04 6.85 6.72 1j1bB1 PHE 615 H -0.05 0.57 0.26 -0.55 8.34 8.56 1j1bB1 PHE 615 HA 0.02 0.26 0.97 -0.75 4.62 5.12 1j1bB1 PHE 615 HB2 -0.16 -0.03 0.04 -0.04 3.15 2.97 1j1bB1 PHE 615 HB3 -0.03 -0.03 -0.11 -0.04 3.06 2.85 1j1bB1 PHE 615 HD2 -0.07 -0.05 -0.22 -0.04 7.28 6.90 1j1bB1 PHE 615 HE2 0.14 0.12 -0.11 -0.04 7.38 7.49 1j1bB1 PHE 615 HZ 0.10 0.02 -0.07 -0.04 7.32 7.32 1j1bB1 PHE 616 H -0.28 0.54 0.37 -0.55 8.34 8.42 1j1bB1 PHE 616 HA -0.04 0.12 0.67 -0.75 4.62 4.62 1j1bB1 PHE 616 HB2 0.03 0.11 0.11 -0.04 3.15 3.35 1j1bB1 PHE 616 HB3 -0.04 0.01 -0.17 -0.04 3.06 2.81 1j1bB1 PHE 616 HD2 0.07 0.09 -0.45 -0.04 7.28 6.96 1j1bB1 PHE 616 HE2 0.08 -0.02 -0.27 -0.04 7.38 7.13 1j1bB1 PHE 616 HZ 0.10 -0.02 -0.23 -0.04 7.32 7.14 1j1bB1 TYR 617 H 0.44 0.20 0.20 -0.55 8.29 8.58 1j1bB1 TYR 617 HA 0.13 0.37 1.09 -0.75 4.56 5.40 1j1bB1 TYR 617 HB2 0.21 -0.01 0.07 -0.04 3.06 3.29 1j1bB1 TYR 617 HB3 0.18 -0.01 0.04 -0.04 2.98 3.16 1j1bB1 TYR 617 HD2 0.16 -0.01 -0.14 -0.04 7.15 7.13 1j1bB1 TYR 617 HE2 0.21 -0.01 -0.10 -0.04 6.85 6.91 1j1bB1 SER 618 H 0.30 0.56 0.32 -0.55 8.46 9.10 1j1bB1 SER 618 HA 0.25 0.15 0.68 -0.75 4.49 4.81 1j1bB1 SER 618 HB2 0.19 0.01 -0.09 -0.04 3.95 4.03 1j1bB1 SER 618 HB3 0.39 0.04 -0.27 -0.04 3.93 4.05 1j1bB1 SER 619 H 0.16 0.21 0.13 -0.55 8.46 8.42 1j1bB1 SER 619 HA 0.19 0.10 0.67 -0.75 4.49 4.70 1j1bB1 SER 619 HB2 0.10 0.01 -0.03 -0.04 3.95 3.99 1j1bB1 SER 619 HB3 0.12 0.05 0.07 -0.04 3.93 4.13 1j1bB1 GLY 620 H 0.32 0.56 0.37 -0.55 8.43 9.13 1j1bB1 GLY 620 HA2 0.13 0.02 0.50 -0.51 4.01 4.15 1j1bB1 GLY 620 HA3 0.50 -0.00 0.37 -0.51 4.01 4.37 1j1bB1 GLU 621 H 0.06 0.19 0.22 -0.55 8.60 8.53 1j1bB1 GLU 621 HA 0.06 0.10 0.29 -0.75 4.29 3.99 1j1bB1 GLU 621 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1j1bB1 GLU 621 HB3 0.04 0.01 0.18 -0.04 1.99 2.17 1j1bB1 GLU 621 HG2 0.04 0.05 0.14 -0.04 2.34 2.53 1j1bB1 GLU 621 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 1j1bB1 LYS 622 H 0.12 0.03 -1.33 -0.55 8.42 6.69 1j1bB1 LYS 622 HA 0.06 0.15 0.69 -0.75 4.32 4.47 1j1bB1 LYS 622 HB2 0.15 -0.03 -0.01 -0.04 1.87 1.94 1j1bB1 LYS 622 HB3 0.08 -0.00 0.00 -0.04 1.79 1.84 1j1bB1 LYS 622 HG2 0.07 0.03 -0.04 -0.04 1.46 1.48 1j1bB1 LYS 622 HG3 0.07 -0.08 -0.18 -0.04 1.46 1.24 1j1bB1 LYS 622 HD2 0.20 -0.02 -0.05 -0.04 1.69 1.78 1j1bB1 LYS 622 HD3 0.11 0.02 -0.04 -0.04 1.68 1.73 1j1bB1 LYS 622 HE2 0.05 0.01 -0.06 -0.04 2.99 2.95 1j1bB1 LYS 622 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 1j1bB1 LYS 623 H 0.09 0.64 0.21 -0.55 8.42 8.80 1j1bB1 LYS 623 HA 0.04 0.11 0.32 -0.75 4.32 4.03 1j1bB1 LYS 623 HB2 0.04 0.18 -0.36 -0.04 1.87 1.69 1j1bB1 LYS 623 HB3 0.03 -0.10 0.04 -0.04 1.79 1.72 1j1bB1 LYS 623 HG2 0.02 -0.14 0.17 -0.04 1.46 1.48 1j1bB1 LYS 623 HG3 0.03 0.12 0.17 -0.04 1.46 1.73 1j1bB1 LYS 623 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1j1bB1 LYS 623 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1j1bB1 LYS 623 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 1j1bB1 LYS 623 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1j1bB1 ASP 624 H 0.02 0.17 0.10 -0.55 8.40 8.15 1j1bB1 ASP 624 HA 0.03 0.17 0.57 -0.75 4.63 4.66 1j1bB1 ASP 624 HB2 0.00 0.03 0.21 -0.04 2.71 2.91 1j1bB1 ASP 624 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1j1bB1 GLU 625 H 0.05 0.07 -0.93 -0.55 8.60 7.23 1j1bB1 GLU 625 HA -0.05 0.13 0.72 -0.75 4.29 4.34 1j1bB1 GLU 625 HB2 -0.19 0.05 0.00 -0.04 2.09 1.92 1j1bB1 GLU 625 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1j1bB1 GLU 625 HG2 0.11 0.06 0.08 -0.04 2.34 2.56 1j1bB1 GLU 625 HG3 0.25 -0.07 0.02 -0.04 2.34 2.50 1j1bB1 VAL 626 H -0.08 0.24 0.28 -0.55 8.24 8.13 1j1bB1 VAL 626 HA 0.14 0.15 0.98 -0.75 4.13 4.64 1j1bB1 VAL 626 HB 0.04 -0.00 0.05 -0.04 2.12 2.16 1j1bB1 VAL 626 HG13 0.19 0.03 -0.05 -0.04 0.97 1.11 1j1bB1 VAL 626 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1j1bB1 TYR 627 H 0.33 0.59 0.35 -0.55 8.29 9.01 1j1bB1 TYR 627 HA 0.09 0.15 1.16 -0.75 4.56 5.21 1j1bB1 TYR 627 HB2 0.09 0.07 0.10 -0.04 3.06 3.27 1j1bB1 TYR 627 HB3 0.05 0.03 -0.13 -0.04 2.98 2.88 1j1bB1 TYR 627 HD2 0.08 0.03 -0.27 -0.04 7.15 6.94 1j1bB1 TYR 627 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.79 1j1bB1 LEU 628 H 0.11 0.75 0.35 -0.55 8.37 9.02 1j1bB1 LEU 628 HA -0.34 0.15 0.80 -0.75 4.35 4.21 1j1bB1 LEU 628 HB2 0.00 0.00 0.02 -0.04 1.64 1.62 1j1bB1 LEU 628 HB3 -0.00 0.02 0.13 -0.04 1.64 1.75 1j1bB1 LEU 628 HG -0.14 -0.00 -0.37 -0.04 1.64 1.08 1j1bB1 LEU 628 HD13 -0.41 0.02 -0.09 -0.04 0.93 0.41 1j1bB1 LEU 628 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1j1bB1 ASN 629 H -0.42 0.68 0.32 -0.55 8.53 8.56 1j1bB1 ASN 629 HA -0.18 0.29 0.99 -0.75 4.76 5.10 1j1bB1 ASN 629 HB2 -1.86 0.01 0.10 -0.04 2.88 1.08 1j1bB1 ASN 629 HB3 -0.68 -0.03 -0.18 -0.04 2.79 1.86 1j1bB1 ASN 629 HD21 0.02 -0.08 -0.25 -0.04 7.03 6.68 1j1bB1 ASN 629 HD22 -0.35 0.37 -0.04 -0.04 7.74 7.68 1j1bB1 LEU 630 H -0.07 0.64 0.23 -0.55 8.37 8.62 1j1bB1 LEU 630 HA 0.04 0.19 0.91 -0.75 4.35 4.73 1j1bB1 LEU 630 HB2 0.00 -0.11 0.16 -0.04 1.64 1.65 1j1bB1 LEU 630 HB3 0.00 0.07 -0.02 -0.04 1.64 1.65 1j1bB1 LEU 630 HG -0.05 0.05 -0.10 -0.04 1.64 1.51 1j1bB1 LEU 630 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1j1bB1 LEU 630 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.62 1j1bB1 VAL 631 H 0.12 0.77 0.36 -0.55 8.24 8.94 1j1bB1 VAL 631 HA 0.06 0.21 0.89 -0.75 4.13 4.54 1j1bB1 VAL 631 HB 0.14 -0.13 0.18 -0.04 2.12 2.27 1j1bB1 VAL 631 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.90 1j1bB1 VAL 631 HG23 0.40 0.01 -0.21 -0.04 0.95 1.11 1j1bB1 LEU 632 H 0.03 0.83 0.40 -0.55 8.37 9.08 1j1bB1 LEU 632 HA -0.03 0.25 1.17 -0.75 4.35 4.98 1j1bB1 LEU 632 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.59 1j1bB1 LEU 632 HB3 0.01 0.05 0.06 -0.04 1.64 1.71 1j1bB1 LEU 632 HG 0.02 0.04 -0.24 -0.04 1.64 1.42 1j1bB1 LEU 632 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.80 1j1bB1 LEU 632 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 1j1bB1 ASP 633 H -0.01 0.35 0.26 -0.55 8.40 8.45 1j1bB1 ASP 633 HA 0.02 0.07 0.54 -0.75 4.63 4.51 1j1bB1 ASP 633 HB2 -0.01 -0.11 0.17 -0.04 2.71 2.72 1j1bB1 ASP 633 HB3 0.00 0.10 -0.03 -0.04 2.70 2.73 1j1bB1 TYR 634 H 0.15 0.26 0.21 -0.55 8.29 8.36 1j1bB1 TYR 634 HA -0.00 0.09 0.58 -0.75 4.56 4.47 1j1bB1 TYR 634 HB2 0.00 -0.10 -0.39 -0.04 3.06 2.53 1j1bB1 TYR 634 HB3 0.00 0.08 -0.15 -0.04 2.98 2.88 1j1bB1 TYR 634 HD2 0.00 -0.02 -0.20 -0.04 7.15 6.89 1j1bB1 TYR 634 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 1j1bB1 VAL 635 H -0.53 0.25 0.10 -0.55 8.24 7.51 1j1bB1 VAL 635 HA -0.24 0.16 0.74 -0.75 4.13 4.04 1j1bB1 VAL 635 HB -0.21 -0.01 0.03 -0.04 2.12 1.90 1j1bB1 VAL 635 HG13 -0.13 0.01 -0.29 -0.04 0.97 0.52 1j1bB1 VAL 635 HG23 -0.10 0.03 -0.30 -0.04 0.95 0.53 1j1bB1 PRO 636 HA -0.25 0.09 0.47 -0.51 4.44 4.25 1j1bB1 PRO 636 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1j1bB1 PRO 636 HB3 0.12 0.01 0.10 -0.04 2.02 2.21 1j1bB1 PRO 636 HG2 -0.05 0.08 0.26 -0.04 2.03 2.28 1j1bB1 PRO 636 HG3 0.01 -0.01 0.14 -0.04 2.03 2.12 1j1bB1 PRO 636 HD2 -0.13 0.10 0.19 -0.04 3.68 3.80 1j1bB1 PRO 636 HD3 -0.10 0.17 0.15 -0.04 3.65 3.83 1j1bB1 GLU 637 H -0.12 0.44 0.11 -0.55 8.60 8.48 1j1bB1 GLU 637 HA -0.04 0.24 1.06 -0.75 4.29 4.80 1j1bB1 GLU 637 HB2 -0.06 0.11 0.01 -0.04 2.09 2.10 1j1bB1 GLU 637 HB3 -0.05 -0.07 0.11 -0.04 1.99 1.94 1j1bB1 GLU 637 HG2 0.00 -0.00 -0.35 -0.04 2.34 1.96 1j1bB1 GLU 637 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.23 1j1bB1 THR 638 H -0.05 0.20 0.25 -0.55 8.28 8.14 1j1bB1 THR 638 HA -0.11 0.36 0.97 -0.75 4.39 4.86 1j1bB1 THR 638 HB -0.04 0.11 0.16 -0.04 4.32 4.51 1j1bB1 THR 638 HG23 -0.06 0.04 -0.17 -0.04 1.22 0.98 1j1bB1 VAL 639 H -0.12 0.78 0.30 -0.55 8.24 8.65 1j1bB1 VAL 639 HA -0.14 0.04 0.41 -0.75 4.13 3.69 1j1bB1 VAL 639 HB -0.09 0.08 0.24 -0.04 2.12 2.30 1j1bB1 VAL 639 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1j1bB1 VAL 639 HG23 -0.24 0.04 -0.05 -0.04 0.95 0.66 1j1bB1 TYR 640 H 0.06 0.31 -0.29 -0.55 8.29 7.82 1j1bB1 TYR 640 HA -0.04 0.09 0.28 -0.75 4.56 4.13 1j1bB1 TYR 640 HB2 -0.08 -0.14 -0.31 -0.04 3.06 2.49 1j1bB1 TYR 640 HB3 -0.08 -0.00 -0.06 -0.04 2.98 2.79 1j1bB1 TYR 640 HD2 -0.04 -0.03 -0.12 -0.04 7.15 6.93 1j1bB1 TYR 640 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.78 1j1bB1 ARG 641 H 0.05 0.09 -0.19 -0.55 8.46 7.85 1j1bB1 ARG 641 HA -0.29 0.09 0.42 -0.75 4.34 3.80 1j1bB1 ARG 641 HB2 -0.05 -0.06 0.18 -0.04 1.90 1.93 1j1bB1 ARG 641 HB3 -0.20 0.05 0.02 -0.04 1.80 1.63 1j1bB1 ARG 641 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1j1bB1 ARG 641 HG3 0.14 -0.07 0.04 -0.04 1.67 1.73 1j1bB1 ARG 641 HD2 0.03 0.04 0.03 -0.04 3.22 3.28 1j1bB1 ARG 641 HD3 0.01 -0.00 0.06 -0.04 3.22 3.25 1j1bB1 VAL 642 H -0.07 0.47 -0.11 -0.55 8.24 7.97 1j1bB1 VAL 642 HA 0.12 0.04 0.42 -0.75 4.13 3.96 1j1bB1 VAL 642 HB -0.01 0.06 0.14 -0.04 2.12 2.27 1j1bB1 VAL 642 HG13 0.16 0.00 -0.16 -0.04 0.97 0.93 1j1bB1 VAL 642 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 1j1bB1 ALA 643 H -0.05 0.69 -0.05 -0.55 8.40 8.45 1j1bB1 ALA 643 HA 0.05 0.01 0.38 -0.75 4.34 4.02 1j1bB1 ALA 643 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1j1bB1 ARG 644 H -0.23 0.40 -0.34 -0.55 8.46 7.73 1j1bB1 ARG 644 HA -0.11 0.06 0.48 -0.75 4.34 4.01 1j1bB1 ARG 644 HB2 -0.54 0.08 0.12 -0.04 1.90 1.53 1j1bB1 ARG 644 HB3 -0.35 0.09 0.12 -0.04 1.80 1.61 1j1bB1 ARG 644 HG2 -0.11 -0.02 -0.04 -0.04 1.67 1.46 1j1bB1 ARG 644 HG3 -0.16 -0.00 0.05 -0.04 1.67 1.51 1j1bB1 ARG 644 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 1j1bB1 ARG 644 HD3 -0.23 -0.03 -0.02 -0.04 3.22 2.90 1j1bB1 HIS 645 H -0.10 0.45 -0.16 -0.55 8.41 8.05 1j1bB1 HIS 645 HA -0.05 -0.00 0.44 -0.75 4.63 4.26 1j1bB1 HIS 645 HB2 0.01 0.20 0.23 -0.04 3.26 3.66 1j1bB1 HIS 645 HB3 -0.15 -0.05 -0.01 -0.04 3.20 2.96 1j1bB1 HIS 645 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.88 1j1bB1 HIS 645 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 1j1bB1 TYR 646 H 0.31 0.38 -0.18 -0.55 8.29 8.25 1j1bB1 TYR 646 HA 0.03 0.00 0.37 -0.75 4.56 4.21 1j1bB1 TYR 646 HB2 0.02 0.08 0.05 -0.04 3.06 3.17 1j1bB1 TYR 646 HB3 0.02 0.14 -0.40 -0.04 2.98 2.70 1j1bB1 TYR 646 HD2 0.03 0.17 -0.22 -0.04 7.15 7.09 1j1bB1 TYR 646 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1j1bB1 SER 647 H 0.11 0.45 -0.10 -0.55 8.46 8.37 1j1bB1 SER 647 HA 0.06 0.15 0.47 -0.75 4.49 4.42 1j1bB1 SER 647 HB2 0.02 0.15 0.23 -0.04 3.95 4.31 1j1bB1 SER 647 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 1j1bB1 ARG 648 H 0.03 0.62 -0.11 -0.55 8.46 8.44 1j1bB1 ARG 648 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1j1bB1 ARG 648 HB2 0.03 0.13 0.20 -0.04 1.90 2.22 1j1bB1 ARG 648 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1j1bB1 ARG 648 HG2 0.01 -0.06 0.07 -0.04 1.67 1.64 1j1bB1 ARG 648 HG3 -0.00 0.15 0.11 -0.04 1.67 1.89 1j1bB1 ARG 648 HD2 0.06 0.00 -0.00 -0.04 3.22 3.24 1j1bB1 ARG 648 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17 1j1bB1 ALA 649 H 0.00 0.42 -0.17 -0.55 8.40 8.11 1j1bB1 ALA 649 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 1j1bB1 ALA 649 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.42 1j1bB1 LYS 650 H 0.03 0.38 -1.25 -0.55 8.42 7.02 1j1bB1 LYS 650 HA 0.04 0.12 0.35 -0.75 4.32 4.07 1j1bB1 LYS 650 HB2 0.02 -0.01 -0.32 -0.04 1.87 1.52 1j1bB1 LYS 650 HB3 0.02 -0.10 0.27 -0.04 1.79 1.95 1j1bB1 LYS 650 HG2 0.02 0.02 0.11 -0.04 1.46 1.58 1j1bB1 LYS 650 HG3 0.02 0.08 0.06 -0.04 1.46 1.58 1j1bB1 LYS 650 HD2 0.01 -0.05 0.02 -0.04 1.69 1.64 1j1bB1 LYS 650 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 1j1bB1 LYS 650 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1j1bB1 LYS 650 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1j1bB1 GLN 651 H 0.08 0.69 -0.21 -0.55 8.47 8.48 1j1bB1 GLN 651 HA 0.08 0.13 0.81 -0.75 4.36 4.63 1j1bB1 GLN 651 HB2 0.22 -0.08 -0.09 -0.04 2.15 2.15 1j1bB1 GLN 651 HB3 0.15 -0.09 0.10 -0.04 2.02 2.14 1j1bB1 GLN 651 HG2 0.03 0.07 -0.14 -0.04 2.40 2.32 1j1bB1 GLN 651 HG3 0.01 0.05 -0.25 -0.04 2.39 2.16 1j1bB1 GLN 651 HE21 -0.05 -0.09 0.00 -0.04 6.97 6.79 1j1bB1 GLN 651 HE22 -0.03 0.10 0.03 -0.04 7.69 7.75 1j1bB1 THR 652 H 0.13 0.16 0.12 -0.55 8.28 8.14 1j1bB1 THR 652 HA 0.05 0.19 0.82 -0.75 4.39 4.70 1j1bB1 THR 652 HB 0.04 -0.05 -0.06 -0.04 4.32 4.22 1j1bB1 THR 652 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 1j1bB1 LEU 653 H -0.19 0.21 0.10 -0.55 8.37 7.95 1j1bB1 LEU 653 HA -0.87 0.07 0.45 -0.75 4.35 3.24 1j1bB1 LEU 653 HB2 -0.46 -0.00 0.08 -0.04 1.64 1.22 1j1bB1 LEU 653 HB3 -0.17 0.04 0.07 -0.04 1.64 1.54 1j1bB1 LEU 653 HG -0.10 0.06 -0.11 -0.04 1.64 1.45 1j1bB1 LEU 653 HD13 -0.48 -0.00 -0.03 -0.04 0.93 0.38 1j1bB1 LEU 653 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1j1bB1 PRO 654 HA 0.00 0.10 0.48 -0.51 4.44 4.52 1j1bB1 PRO 654 HB2 0.05 -0.15 0.09 -0.04 2.28 2.23 1j1bB1 PRO 654 HB3 0.02 0.06 0.15 -0.04 2.02 2.22 1j1bB1 PRO 654 HG2 0.31 0.02 0.12 -0.04 2.03 2.44 1j1bB1 PRO 654 HG3 0.14 0.12 0.14 -0.04 2.03 2.38 1j1bB1 PRO 654 HD2 0.03 0.02 0.21 -0.04 3.68 3.91 1j1bB1 PRO 654 HD3 -0.01 0.25 0.26 -0.04 3.65 4.12 1j1bB1 VAL 655 H -0.03 0.20 0.21 -0.55 8.24 8.08 1j1bB1 VAL 655 HA -0.00 0.11 0.35 -0.75 4.13 3.84 1j1bB1 VAL 655 HB -0.04 -0.01 0.12 -0.04 2.12 2.15 1j1bB1 VAL 655 HG13 0.07 -0.00 0.02 -0.04 0.97 1.03 1j1bB1 VAL 655 HG23 -0.00 0.04 0.13 -0.04 0.95 1.08 1j1bB1 ILE 656 H -0.15 0.10 -0.25 -0.55 8.25 7.41 1j1bB1 ILE 656 HA -0.21 0.08 0.37 -0.75 4.18 3.66 1j1bB1 ILE 656 HB -0.22 0.01 0.09 -0.04 1.89 1.73 1j1bB1 ILE 656 HG12 -0.28 0.12 -0.01 -0.04 1.49 1.27 1j1bB1 ILE 656 HG13 -0.37 -0.01 -0.16 -0.04 1.21 0.63 1j1bB1 ILE 656 HG23 -0.59 0.00 -0.04 -0.04 0.93 0.27 1j1bB1 ILE 656 HD13 -0.18 0.00 0.00 -0.04 0.88 0.67 1j1bB1 TYR 657 H -0.22 0.33 -0.26 -0.55 8.29 7.59 1j1bB1 TYR 657 HA -0.47 0.09 0.49 -0.75 4.56 3.91 1j1bB1 TYR 657 HB2 -0.28 0.18 0.06 -0.04 3.06 2.98 1j1bB1 TYR 657 HB3 -0.73 -0.03 -0.04 -0.04 2.98 2.14 1j1bB1 TYR 657 HD2 -0.21 0.03 0.04 -0.04 7.15 6.97 1j1bB1 TYR 657 HE2 0.00 0.04 0.01 -0.04 6.85 6.87 1j1bB1 VAL 658 H -0.07 0.33 -0.20 -0.55 8.24 7.76 1j1bB1 VAL 658 HA 0.04 -0.00 0.34 -0.75 4.13 3.74 1j1bB1 VAL 658 HB 0.10 0.10 0.12 -0.04 2.12 2.40 1j1bB1 VAL 658 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.95 1j1bB1 VAL 658 HG23 0.00 0.04 -0.14 -0.04 0.95 0.81 1j1bB1 LYS 659 H -0.09 0.64 -0.18 -0.55 8.42 8.24 1j1bB1 LYS 659 HA 0.11 -0.01 0.36 -0.75 4.32 4.03 1j1bB1 LYS 659 HB2 -0.21 0.10 0.17 -0.04 1.87 1.89 1j1bB1 LYS 659 HB3 -0.10 -0.01 -0.03 -0.04 1.79 1.60 1j1bB1 LYS 659 HG2 -1.58 0.02 -0.03 -0.04 1.46 -0.17 1j1bB1 LYS 659 HG3 -0.79 -0.01 0.01 -0.04 1.46 0.63 1j1bB1 LYS 659 HD2 -0.30 -0.04 -0.01 -0.04 1.69 1.30 1j1bB1 LYS 659 HD3 -0.43 0.00 0.08 -0.04 1.68 1.29 1j1bB1 LYS 659 HE2 -0.73 0.01 0.06 -0.04 2.99 2.28 1j1bB1 LYS 659 HE3 -0.27 -0.07 -0.07 -0.04 2.99 2.54 1j1bB1 LEU 660 H -0.12 0.52 -0.11 -0.55 8.37 8.12 1j1bB1 LEU 660 HA 0.00 0.04 0.40 -0.75 4.35 4.03 1j1bB1 LEU 660 HB2 -0.19 0.01 0.22 -0.04 1.64 1.64 1j1bB1 LEU 660 HB3 0.03 0.06 -0.00 -0.04 1.64 1.68 1j1bB1 LEU 660 HG -0.14 -0.01 0.05 -0.04 1.64 1.50 1j1bB1 LEU 660 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1j1bB1 LEU 660 HD23 -0.08 0.01 0.01 -0.04 0.89 0.78 1j1bB1 TYR 661 H -0.09 0.74 -0.09 -0.55 8.29 8.29 1j1bB1 TYR 661 HA 0.03 0.04 0.43 -0.75 4.56 4.31 1j1bB1 TYR 661 HB2 0.05 0.06 0.08 -0.04 3.06 3.21 1j1bB1 TYR 661 HB3 -0.00 -0.10 -0.07 -0.04 2.98 2.77 1j1bB1 TYR 661 HD2 0.03 0.00 -0.15 -0.04 7.15 6.99 1j1bB1 TYR 661 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.68 1j1bB1 MET 662 H 0.24 0.63 -0.09 -0.55 8.47 8.70 1j1bB1 MET 662 HA -0.03 -0.04 0.39 -0.75 4.52 4.08 1j1bB1 MET 662 HB2 0.55 0.18 0.11 -0.04 2.15 2.95 1j1bB1 MET 662 HB3 0.43 -0.06 -0.04 -0.04 2.03 2.31 1j1bB1 MET 662 HG2 0.18 0.13 0.07 -0.04 2.63 2.97 1j1bB1 MET 662 HG3 0.19 -0.04 -0.01 -0.04 2.56 2.65 1j1bB1 MET 662 HE3 -0.22 0.08 -0.01 -0.04 2.10 1.91 1j1bB1 TYR 663 H 0.24 0.63 -0.21 -0.55 8.29 8.40 1j1bB1 TYR 663 HA -0.59 -0.01 0.38 -0.75 4.56 3.59 1j1bB1 TYR 663 HB2 -0.68 0.05 0.12 -0.04 3.06 2.50 1j1bB1 TYR 663 HB3 -0.17 0.11 0.16 -0.04 2.98 3.03 1j1bB1 TYR 663 HD2 -0.54 0.01 -0.06 -0.04 7.15 6.53 1j1bB1 TYR 663 HE2 -0.07 0.09 0.04 -0.04 6.85 6.87 1j1bB1 GLN 664 H 0.12 0.53 -0.16 -0.55 8.47 8.41 1j1bB1 GLN 664 HA -0.05 0.01 0.46 -0.75 4.36 4.03 1j1bB1 GLN 664 HB2 0.07 0.12 0.21 -0.04 2.15 2.51 1j1bB1 GLN 664 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 1j1bB1 GLN 664 HG2 0.06 -0.03 0.08 -0.04 2.40 2.47 1j1bB1 GLN 664 HG3 0.15 0.10 0.12 -0.04 2.39 2.72 1j1bB1 GLN 664 HE21 0.17 0.52 0.17 -0.04 6.97 7.79 1j1bB1 GLN 664 HE22 0.18 0.27 -0.16 -0.04 7.69 7.93 1j1bB1 LEU 665 H -0.08 0.51 -0.24 -0.55 8.37 8.02 1j1bB1 LEU 665 HA -0.14 0.00 0.44 -0.75 4.35 3.90 1j1bB1 LEU 665 HB2 -0.17 -0.01 0.05 -0.04 1.64 1.47 1j1bB1 LEU 665 HB3 -0.31 0.16 0.17 -0.04 1.64 1.62 1j1bB1 LEU 665 HG -0.48 0.01 -0.27 -0.04 1.64 0.85 1j1bB1 LEU 665 HD13 -0.21 -0.04 0.00 -0.04 0.93 0.64 1j1bB1 LEU 665 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.50 1j1bB1 PHE 666 H -0.19 0.68 -0.10 -0.55 8.34 8.17 1j1bB1 PHE 666 HA -0.09 -0.07 0.41 -0.75 4.62 4.12 1j1bB1 PHE 666 HB2 -0.24 0.20 0.14 -0.04 3.15 3.22 1j1bB1 PHE 666 HB3 -0.10 0.05 0.04 -0.04 3.06 3.00 1j1bB1 PHE 666 HD2 0.04 -0.02 -0.09 -0.04 7.28 7.17 1j1bB1 PHE 666 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.38 1j1bB1 PHE 666 HZ 0.03 0.01 -0.15 -0.04 7.32 7.16 1j1bB1 ARG 667 H -0.16 0.53 -0.27 -0.55 8.46 8.01 1j1bB1 ARG 667 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1j1bB1 ARG 667 HB2 -0.13 0.16 0.20 -0.04 1.90 2.09 1j1bB1 ARG 667 HB3 0.02 -0.11 -0.05 -0.04 1.80 1.62 1j1bB1 ARG 667 HG2 -0.12 -0.07 -0.00 -0.04 1.67 1.43 1j1bB1 ARG 667 HG3 -0.69 0.16 0.01 -0.04 1.67 1.11 1j1bB1 ARG 667 HD2 -0.32 0.21 -0.03 -0.04 3.22 3.04 1j1bB1 ARG 667 HD3 -0.17 -0.00 -0.03 -0.04 3.22 2.97 1j1bB1 SER 668 H -0.12 0.61 -0.09 -0.55 8.46 8.31 1j1bB1 SER 668 HA -0.49 -0.05 0.37 -0.75 4.49 3.56 1j1bB1 SER 668 HB2 -0.06 -0.08 0.04 -0.04 3.95 3.81 1j1bB1 SER 668 HB3 -0.10 0.14 0.17 -0.04 3.93 4.10 1j1bB1 LEU 669 H -0.09 0.52 -0.27 -0.55 8.37 7.97 1j1bB1 LEU 669 HA -0.20 -0.02 0.49 -0.75 4.35 3.87 1j1bB1 LEU 669 HB2 -0.04 0.13 0.13 -0.04 1.64 1.82 1j1bB1 LEU 669 HB3 -0.44 -0.09 0.01 -0.04 1.64 1.09 1j1bB1 LEU 669 HG -0.14 0.27 0.00 -0.04 1.64 1.73 1j1bB1 LEU 669 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1j1bB1 LEU 669 HD23 -0.10 -0.04 -0.01 -0.04 0.89 0.70 1j1bB1 ALA 670 H -0.03 0.66 -0.07 -0.55 8.40 8.42 1j1bB1 ALA 670 HA 0.03 -0.07 0.47 -0.75 4.34 4.00 1j1bB1 ALA 670 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 1j1bB1 TYR 671 H 0.06 0.47 -0.30 -0.55 8.29 7.97 1j1bB1 TYR 671 HA 0.03 0.03 0.38 -0.75 4.56 4.24 1j1bB1 TYR 671 HB2 -0.15 -0.01 0.07 -0.04 3.06 2.94 1j1bB1 TYR 671 HB3 -0.24 0.13 0.14 -0.04 2.98 2.98 1j1bB1 TYR 671 HD2 0.11 -0.03 -0.08 -0.04 7.15 7.10 1j1bB1 TYR 671 HE2 0.15 -0.04 -0.04 -0.04 6.85 6.88 1j1bB1 ILE 672 H 0.13 0.53 0.04 -0.55 8.25 8.39 1j1bB1 ILE 672 HA 0.13 0.07 0.43 -0.75 4.18 4.05 1j1bB1 ILE 672 HB 0.23 -0.04 -0.03 -0.04 1.89 2.01 1j1bB1 ILE 672 HG12 0.07 0.18 0.20 -0.04 1.49 1.89 1j1bB1 ILE 672 HG13 0.18 0.12 0.06 -0.04 1.21 1.53 1j1bB1 ILE 672 HG23 0.30 0.02 -0.02 -0.04 0.93 1.19 1j1bB1 ILE 672 HD13 0.27 -0.05 -0.09 -0.04 0.88 0.97 1j1bB1 HIS 673 H 0.10 0.57 -0.19 -0.55 8.41 8.35 1j1bB1 HIS 673 HA 0.07 0.07 0.40 -0.75 4.63 4.42 1j1bB1 HIS 673 HB2 0.05 0.17 0.17 -0.04 3.26 3.62 1j1bB1 HIS 673 HB3 0.04 -0.09 0.04 -0.04 3.20 3.15 1j1bB1 HIS 673 HD2 0.11 0.33 0.09 -0.04 6.97 7.45 1j1bB1 HIS 673 HE1 0.11 -0.03 0.01 -0.04 7.75 7.80 1j1bB1 SER 674 H 0.00 0.43 -0.38 -0.55 8.46 7.97 1j1bB1 SER 674 HA -0.07 -0.01 0.42 -0.75 4.49 4.08 1j1bB1 SER 674 HB2 -0.21 -0.03 0.13 -0.04 3.95 3.80 1j1bB1 SER 674 HB3 -0.11 0.20 0.17 -0.04 3.93 4.15 1j1bB1 PHE 675 H 0.06 0.34 -0.61 -0.55 8.34 7.58 1j1bB1 PHE 675 HA -0.05 0.14 0.77 -0.75 4.62 4.72 1j1bB1 PHE 675 HB2 -0.09 0.12 0.11 -0.04 3.15 3.24 1j1bB1 PHE 675 HB3 -0.07 -0.05 0.12 -0.04 3.06 3.02 1j1bB1 PHE 675 HD2 -0.26 0.04 0.04 -0.04 7.28 7.05 1j1bB1 PHE 675 HE2 -0.80 -0.06 -0.04 -0.04 7.38 6.44 1j1bB1 PHE 675 HZ -0.06 -0.05 -0.00 -0.04 7.32 7.17 1j1bB1 GLY 676 H 0.07 0.56 -0.26 -0.55 8.43 8.25 1j1bB1 GLY 676 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 1j1bB1 GLY 676 HA3 0.04 0.10 0.57 -0.51 4.01 4.20 1j1bB1 ILE 677 H 0.15 0.35 -0.21 -0.55 8.25 8.00 1j1bB1 ILE 677 HA 0.08 0.12 0.56 -0.75 4.18 4.18 1j1bB1 ILE 677 HB 0.15 0.07 0.01 -0.04 1.89 2.08 1j1bB1 ILE 677 HG12 0.03 -0.06 -0.20 -0.04 1.49 1.22 1j1bB1 ILE 677 HG13 0.08 0.09 -0.27 -0.04 1.21 1.06 1j1bB1 ILE 677 HG23 0.14 -0.04 -0.37 -0.04 0.93 0.62 1j1bB1 ILE 677 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.68 1j1bB1 CYS 678 H 0.09 0.70 0.27 -0.55 8.50 9.02 1j1bB1 CYS 678 HA 0.21 0.07 0.80 -0.75 4.58 4.91 1j1bB1 CYS 678 HB2 0.03 0.02 0.00 -0.04 2.97 2.98 1j1bB1 CYS 678 HB3 0.10 0.14 0.10 -0.04 2.97 3.27 1j1bB1 HIS 679 H 0.31 0.13 0.11 -0.55 8.41 8.42 1j1bB1 HIS 679 HA 0.06 0.11 0.39 -0.75 4.63 4.43 1j1bB1 HIS 679 HB2 0.01 0.10 0.05 -0.04 3.26 3.38 1j1bB1 HIS 679 HB3 0.02 -0.11 0.10 -0.04 3.20 3.16 1j1bB1 HIS 679 HD2 -0.68 -0.00 -0.11 -0.04 6.97 6.13 1j1bB1 HIS 679 HE1 -0.20 0.09 -0.00 -0.04 7.75 7.60 1j1bB1 ARG 680 H 0.19 0.03 -0.08 -0.55 8.46 8.04 1j1bB1 ARG 680 HA 0.08 -0.00 0.18 -0.75 4.34 3.84 1j1bB1 ARG 680 HB2 0.01 0.29 -0.15 -0.04 1.90 2.01 1j1bB1 ARG 680 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 1j1bB1 ARG 680 HG2 0.12 -0.13 -0.23 -0.04 1.67 1.39 1j1bB1 ARG 680 HG3 0.08 0.18 -0.59 -0.04 1.67 1.29 1j1bB1 ARG 680 HD2 0.15 -0.04 -0.09 -0.04 3.22 3.20 1j1bB1 ARG 680 HD3 0.19 -0.00 -0.13 -0.04 3.22 3.24 1j1bB1 ASP 681 H 0.52 0.04 -0.57 -0.55 8.40 7.84 1j1bB1 ASP 681 HA 0.09 0.08 0.55 -0.75 4.63 4.59 1j1bB1 ASP 681 HB2 0.03 0.06 -0.24 -0.04 2.71 2.52 1j1bB1 ASP 681 HB3 0.11 0.08 0.05 -0.04 2.70 2.90 1j1bB1 ILE 682 H 0.07 0.07 -0.04 -0.55 8.25 7.80 1j1bB1 ILE 682 HA -0.33 0.11 0.51 -0.75 4.18 3.71 1j1bB1 ILE 682 HB -0.01 0.01 0.11 -0.04 1.89 1.95 1j1bB1 ILE 682 HG12 -0.04 -0.22 0.06 -0.04 1.49 1.24 1j1bB1 ILE 682 HG13 -0.07 0.09 0.06 -0.04 1.21 1.25 1j1bB1 ILE 682 HG23 -0.17 0.03 -0.24 -0.04 0.93 0.51 1j1bB1 ILE 682 HD13 -0.60 0.03 -0.04 -0.04 0.88 0.24 1j1bB1 LYS 683 H -0.26 0.31 0.22 -0.55 8.42 8.14 1j1bB1 LYS 683 HA -0.80 0.20 0.44 -0.75 4.32 3.40 1j1bB1 LYS 683 HB2 -0.61 0.03 0.06 -0.04 1.87 1.30 1j1bB1 LYS 683 HB3 -0.33 0.13 -0.29 -0.04 1.79 1.25 1j1bB1 LYS 683 HG2 -0.16 0.19 -0.07 -0.04 1.46 1.37 1j1bB1 LYS 683 HG3 -0.21 -0.32 -0.21 -0.04 1.46 0.67 1j1bB1 LYS 683 HD2 -0.12 0.02 -0.06 -0.04 1.69 1.49 1j1bB1 LYS 683 HD3 -0.07 -0.01 -0.10 -0.04 1.68 1.46 1j1bB1 LYS 683 HE2 -0.10 0.06 -0.07 -0.04 2.99 2.83 1j1bB1 LYS 683 HE3 -0.15 -0.04 -0.08 -0.04 2.99 2.68 1j1bB1 PRO 684 HA -0.11 0.10 0.40 -0.51 4.44 4.32 1j1bB1 PRO 684 HB2 0.17 0.01 0.01 -0.04 2.28 2.43 1j1bB1 PRO 684 HB3 0.04 0.05 -0.11 -0.04 2.02 1.96 1j1bB1 PRO 684 HG2 0.14 0.12 0.00 -0.04 2.03 2.26 1j1bB1 PRO 684 HG3 -0.03 0.10 0.01 -0.04 2.03 2.07 1j1bB1 PRO 684 HD2 -0.50 0.13 0.14 -0.04 3.68 3.41 1j1bB1 PRO 684 HD3 -0.88 0.21 0.12 -0.04 3.65 3.06 1j1bB1 GLN 685 H -0.16 0.18 -0.24 -0.55 8.47 7.70 1j1bB1 GLN 685 HA -0.08 0.01 0.48 -0.75 4.36 4.01 1j1bB1 GLN 685 HB2 -0.22 0.02 0.02 -0.04 2.15 1.92 1j1bB1 GLN 685 HB3 -0.21 0.06 0.05 -0.04 2.02 1.88 1j1bB1 GLN 685 HG2 -0.55 0.04 0.03 -0.04 2.40 1.88 1j1bB1 GLN 685 HG3 -0.63 -0.10 -0.02 -0.04 2.39 1.60 1j1bB1 GLN 685 HE21 -0.44 0.03 -0.01 -0.04 6.97 6.51 1j1bB1 GLN 685 HE22 -0.69 0.01 -0.01 -0.04 7.69 6.95 1j1bB1 ASN 686 H -0.16 0.43 -0.35 -0.55 8.53 7.91 1j1bB1 ASN 686 HA -0.10 0.15 0.76 -0.75 4.76 4.81 1j1bB1 ASN 686 HB2 -0.17 -0.01 0.19 -0.04 2.88 2.85 1j1bB1 ASN 686 HB3 -0.14 0.09 0.24 -0.04 2.79 2.94 1j1bB1 ASN 686 HD21 -0.01 -0.13 0.03 -0.04 7.03 6.88 1j1bB1 ASN 686 HD22 0.04 0.51 0.18 -0.04 7.74 8.43 1j1bB1 LEU 687 H -0.13 0.32 -0.31 -0.55 8.37 7.70 1j1bB1 LEU 687 HA -0.14 0.20 0.92 -0.75 4.35 4.58 1j1bB1 LEU 687 HB2 -0.14 -0.12 0.23 -0.04 1.64 1.57 1j1bB1 LEU 687 HB3 -0.16 0.07 -0.00 -0.04 1.64 1.51 1j1bB1 LEU 687 HG -0.18 0.11 -0.16 -0.04 1.64 1.36 1j1bB1 LEU 687 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1j1bB1 LEU 687 HD23 -0.20 0.04 -0.13 -0.04 0.89 0.56 1j1bB1 LEU 688 H -0.10 0.60 0.18 -0.55 8.37 8.50 1j1bB1 LEU 688 HA -0.12 0.20 0.81 -0.75 4.35 4.48 1j1bB1 LEU 688 HB2 -0.09 -0.03 0.06 -0.04 1.64 1.54 1j1bB1 LEU 688 HB3 -0.13 0.03 0.05 -0.04 1.64 1.55 1j1bB1 LEU 688 HG -0.08 0.01 -0.06 -0.04 1.64 1.47 1j1bB1 LEU 688 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1j1bB1 LEU 688 HD23 -0.10 0.00 -0.08 -0.04 0.89 0.67 1j1bB1 LEU 689 H -0.14 0.66 0.06 -0.55 8.37 8.41 1j1bB1 LEU 689 HA -0.16 0.41 0.94 -0.75 4.35 4.79 1j1bB1 LEU 689 HB2 -0.18 -0.14 -0.31 -0.04 1.64 0.97 1j1bB1 LEU 689 HB3 -0.22 0.01 -0.31 -0.04 1.64 1.08 1j1bB1 LEU 689 HG -0.35 -0.02 -0.55 -0.04 1.64 0.68 1j1bB1 LEU 689 HD13 -0.46 -0.01 -0.29 -0.04 0.93 0.13 1j1bB1 LEU 689 HD23 -0.87 0.04 -0.21 -0.04 0.89 -0.19 1j1bB1 ASP 690 H -0.06 0.66 0.09 -0.55 8.40 8.55 1j1bB1 ASP 690 HA -0.04 0.16 0.86 -0.75 4.63 4.86 1j1bB1 ASP 690 HB2 -0.03 0.10 0.04 -0.04 2.71 2.77 1j1bB1 ASP 690 HB3 -0.00 -0.14 0.23 -0.04 2.70 2.74 1j1bB1 PRO 691 HA 0.02 0.09 0.32 -0.51 4.44 4.36 1j1bB1 PRO 691 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 1j1bB1 PRO 691 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 1j1bB1 PRO 691 HG2 0.01 0.08 0.02 -0.04 2.03 2.09 1j1bB1 PRO 691 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.98 1j1bB1 PRO 691 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 1j1bB1 PRO 691 HD3 -0.04 0.35 -0.05 -0.04 3.65 3.88 1j1bB1 ASP 692 H 0.03 0.07 -0.18 -0.55 8.40 7.77 1j1bB1 ASP 692 HA 0.05 0.12 0.45 -0.75 4.63 4.50 1j1bB1 ASP 692 HB2 0.03 -0.06 0.07 -0.04 2.71 2.71 1j1bB1 ASP 692 HB3 0.03 0.07 -0.01 -0.04 2.70 2.74 1j1bB1 THR 693 H 0.04 0.02 -0.10 -0.55 8.28 7.69 1j1bB1 THR 693 HA 0.04 0.24 0.65 -0.75 4.39 4.56 1j1bB1 THR 693 HB 0.02 0.06 0.07 -0.04 4.32 4.43 1j1bB1 THR 693 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1j1bB1 ALA 694 H 0.09 0.31 -0.23 -0.55 8.40 8.03 1j1bB1 ALA 694 HA 0.27 -0.02 0.18 -0.75 4.34 4.01 1j1bB1 ALA 694 HB3 0.21 0.07 0.01 -0.04 1.41 1.65 1j1bB1 VAL 695 H 0.05 -0.02 -0.26 -0.55 8.24 7.47 1j1bB1 VAL 695 HA 0.04 0.18 0.58 -0.75 4.13 4.17 1j1bB1 VAL 695 HB -0.00 -0.14 0.05 -0.04 2.12 1.98 1j1bB1 VAL 695 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 1j1bB1 VAL 695 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1j1bB1 LEU 696 H 0.02 0.24 0.18 -0.55 8.37 8.26 1j1bB1 LEU 696 HA -0.11 0.32 0.98 -0.75 4.35 4.79 1j1bB1 LEU 696 HB2 -0.08 -0.02 -0.07 -0.04 1.64 1.43 1j1bB1 LEU 696 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 1j1bB1 LEU 696 HG -0.14 0.12 -0.09 -0.04 1.64 1.48 1j1bB1 LEU 696 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.71 1j1bB1 LEU 696 HD23 -0.08 -0.02 -0.43 -0.04 0.89 0.32 1j1bB1 LYS 697 H -0.08 0.60 0.13 -0.55 8.42 8.50 1j1bB1 LYS 697 HA -0.01 0.20 0.55 -0.75 4.32 4.31 1j1bB1 LYS 697 HB2 -0.05 -0.06 -0.12 -0.04 1.87 1.59 1j1bB1 LYS 697 HB3 -0.00 -0.05 -0.32 -0.04 1.79 1.38 1j1bB1 LYS 697 HG2 -0.01 0.07 -0.38 -0.04 1.46 1.10 1j1bB1 LYS 697 HG3 -0.03 0.04 -0.59 -0.04 1.46 0.83 1j1bB1 LYS 697 HD2 -0.04 -0.05 -0.25 -0.04 1.69 1.30 1j1bB1 LYS 697 HD3 -0.02 -0.08 -0.22 -0.04 1.68 1.32 1j1bB1 LYS 697 HE2 -0.03 -0.05 -0.15 -0.04 2.99 2.71 1j1bB1 LYS 697 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.77 1j1bB1 LEU 698 H 0.00 0.77 0.25 -0.55 8.37 8.85 1j1bB1 LEU 698 HA -0.10 0.12 0.71 -0.75 4.35 4.32 1j1bB1 LEU 698 HB2 -0.08 0.01 0.18 -0.04 1.64 1.71 1j1bB1 LEU 698 HB3 0.08 -0.01 0.25 -0.04 1.64 1.92 1j1bB1 LEU 698 HG -0.20 0.04 -0.15 -0.04 1.64 1.29 1j1bB1 LEU 698 HD13 -0.50 0.02 0.08 -0.04 0.93 0.49 1j1bB1 LEU 698 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1j1bB1 CYS 699 H -0.10 0.61 0.39 -0.55 8.50 8.84 1j1bB1 CYS 699 HA 0.16 0.15 0.76 -0.75 4.58 4.90 1j1bB1 CYS 699 HB2 0.04 -0.13 0.14 -0.04 2.97 2.97 1j1bB1 CYS 699 HB3 -0.00 0.06 -0.17 -0.04 2.97 2.82 1j1bB1 ASP 700 H 0.06 0.11 0.09 -0.55 8.40 8.13 1j1bB1 ASP 700 HA 0.02 -0.04 0.38 -0.75 4.63 4.24 1j1bB1 ASP 700 HB2 -0.04 0.02 -0.07 -0.04 2.71 2.59 1j1bB1 ASP 700 HB3 -0.03 0.24 0.15 -0.04 2.70 3.02 1j1bB1 PHE 701 H 0.22 0.15 0.02 -0.55 8.34 8.17 1j1bB1 PHE 701 HA -0.25 0.23 0.74 -0.75 4.62 4.58 1j1bB1 PHE 701 HB2 -0.04 0.01 0.07 -0.04 3.15 3.15 1j1bB1 PHE 701 HB3 -0.06 0.05 0.15 -0.04 3.06 3.15 1j1bB1 PHE 701 HD2 -0.00 -0.06 -0.13 -0.04 7.28 7.04 1j1bB1 PHE 701 HE2 0.09 0.05 -0.17 -0.04 7.38 7.30 1j1bB1 PHE 701 HZ 0.09 0.01 -0.15 -0.04 7.32 7.24 1j1bB1 GLY 702 H -0.00 0.11 -0.54 -0.55 8.43 7.45 1j1bB1 GLY 702 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 1j1bB1 GLY 702 HA3 0.14 0.01 0.23 -0.51 4.01 3.88 1j1bB1 SER 703 H -0.11 0.07 -0.32 -0.55 8.46 7.55 1j1bB1 SER 703 HA -0.00 0.17 0.81 -0.75 4.49 4.72 1j1bB1 SER 703 HB2 -0.08 0.07 -0.10 -0.04 3.95 3.80 1j1bB1 SER 703 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 1j1bB1 ALA 704 H -0.09 -0.11 -0.25 -0.55 8.40 7.40 1j1bB1 ALA 704 HA -0.01 0.29 0.48 -0.75 4.34 4.34 1j1bB1 ALA 704 HB3 0.10 -0.02 0.02 -0.04 1.41 1.47 1j1bB1 LYS 705 H 0.06 0.49 0.25 -0.55 8.42 8.66 1j1bB1 LYS 705 HA 0.00 0.04 0.52 -0.75 4.32 4.13 1j1bB1 LYS 705 HB2 -0.01 0.14 -0.30 -0.04 1.87 1.66 1j1bB1 LYS 705 HB3 0.01 -0.04 -0.11 -0.04 1.79 1.62 1j1bB1 LYS 705 HG2 -0.02 0.18 -0.23 -0.04 1.46 1.34 1j1bB1 LYS 705 HG3 -0.03 -0.06 0.06 -0.04 1.46 1.39 1j1bB1 LYS 705 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 1j1bB1 LYS 705 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 1j1bB1 LYS 705 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.87 1j1bB1 LYS 705 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 1j1bB1 GLN 706 H -0.01 0.14 0.09 -0.55 8.47 8.14 1j1bB1 GLN 706 HA 0.03 0.20 0.58 -0.75 4.36 4.41 1j1bB1 GLN 706 HB2 0.01 0.02 -0.02 -0.04 2.15 2.12 1j1bB1 GLN 706 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.03 1j1bB1 GLN 706 HG2 -0.01 -0.09 -0.26 -0.04 2.40 2.00 1j1bB1 GLN 706 HG3 0.01 0.17 -0.23 -0.04 2.39 2.30 1j1bB1 GLN 706 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1j1bB1 GLN 706 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1j1bB1 LEU 707 H -0.00 0.52 0.35 -0.55 8.37 8.70 1j1bB1 LEU 707 HA -0.06 0.11 0.66 -0.75 4.35 4.31 1j1bB1 LEU 707 HB2 -0.04 -0.06 0.17 -0.04 1.64 1.68 1j1bB1 LEU 707 HB3 -0.08 0.08 -0.03 -0.04 1.64 1.56 1j1bB1 LEU 707 HG 0.02 0.02 0.04 -0.04 1.64 1.68 1j1bB1 LEU 707 HD13 0.04 0.00 -0.22 -0.04 0.93 0.71 1j1bB1 LEU 707 HD23 -0.05 0.02 -0.23 -0.04 0.89 0.59 1j1bB1 VAL 708 H -0.06 0.25 0.15 -0.55 8.24 8.03 1j1bB1 VAL 708 HA -0.03 0.13 0.92 -0.75 4.13 4.39 1j1bB1 VAL 708 HB -0.04 -0.02 0.12 -0.04 2.12 2.14 1j1bB1 VAL 708 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.92 1j1bB1 VAL 708 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 1j1bB1 ARG 709 H -0.03 0.13 0.13 -0.55 8.46 8.14 1j1bB1 ARG 709 HA -0.05 0.06 0.38 -0.75 4.34 3.98 1j1bB1 ARG 709 HB2 -0.02 0.02 0.15 -0.04 1.90 2.00 1j1bB1 ARG 709 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 1j1bB1 ARG 709 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 1j1bB1 ARG 709 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 1j1bB1 ARG 709 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1j1bB1 ARG 709 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1j1bB1 GLY 710 H -0.04 0.14 0.16 -0.55 8.43 8.15 1j1bB1 GLY 710 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 1j1bB1 GLY 710 HA3 -0.03 0.10 0.58 -0.51 4.01 4.15 1j1bB1 GLU 711 H -0.06 0.57 -0.32 -0.55 8.60 8.24 1j1bB1 GLU 711 HA -0.05 0.12 0.85 -0.75 4.29 4.45 1j1bB1 GLU 711 HB2 -0.06 0.21 0.21 -0.04 2.09 2.40 1j1bB1 GLU 711 HB3 -0.06 0.03 0.02 -0.04 1.99 1.93 1j1bB1 GLU 711 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 1j1bB1 GLU 711 HG3 -0.04 0.01 -0.11 -0.04 2.34 2.16 1j1bB1 PRO 712 HA -0.10 0.29 0.64 -0.51 4.44 4.76 1j1bB1 PRO 712 HB2 -0.03 -0.02 -0.01 -0.04 2.28 2.18 1j1bB1 PRO 712 HB3 -0.03 -0.01 0.06 -0.04 2.02 1.99 1j1bB1 PRO 712 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 1j1bB1 PRO 712 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1j1bB1 PRO 712 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 1j1bB1 PRO 712 HD3 -0.04 0.23 0.27 -0.04 3.65 4.07 1j1bB1 ASN 713 H -0.17 0.60 0.41 -0.55 8.53 8.82 1j1bB1 ASN 713 HA -0.09 0.09 0.82 -0.75 4.76 4.82 1j1bB1 ASN 713 HB2 -0.64 0.02 -0.00 -0.04 2.88 2.21 1j1bB1 ASN 713 HB3 -0.10 -0.02 0.01 -0.04 2.79 2.63 1j1bB1 ASN 713 HD21 -0.16 -0.09 -0.12 -0.04 7.03 6.61 1j1bB1 ASN 713 HD22 -0.37 0.07 -0.12 -0.04 7.74 7.27 1j1bB1 VAL 714 H -0.08 0.10 0.12 -0.55 8.24 7.84 1j1bB1 VAL 714 HA -0.05 0.07 0.43 -0.75 4.13 3.82 1j1bB1 VAL 714 HB -1.09 -0.11 0.07 -0.04 2.12 0.95 1j1bB1 VAL 714 HG13 -0.09 0.02 0.05 -0.04 0.97 0.91 1j1bB1 VAL 714 HG23 -0.39 0.00 -0.00 -0.04 0.95 0.52 1j1bB1 SER 715 H 0.01 0.12 0.17 -0.55 8.46 8.21 1j1bB1 SER 715 HA -0.03 0.20 0.90 -0.75 4.49 4.81 1j1bB1 SER 715 HB2 -0.01 0.00 0.24 -0.04 3.95 4.14 1j1bB1 SER 715 HB3 0.10 0.42 -0.06 -0.04 3.93 4.36 1j1bB1 TYR 716 H -0.44 0.00 -0.20 -0.55 8.29 7.10 1j1bB1 TYR 716 HA 0.01 0.30 0.90 -0.75 4.56 5.02 1j1bB1 TYR 716 HB2 0.03 0.00 0.18 -0.04 3.06 3.23 1j1bB1 TYR 716 HB3 0.03 -0.00 0.04 -0.04 2.98 3.01 1j1bB1 TYR 716 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 1j1bB1 TYR 716 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1j1bB1 ILE 717 H -0.11 0.09 -0.42 -0.55 8.25 7.26 1j1bB1 ILE 717 HA 0.07 0.09 0.65 -0.75 4.18 4.23 1j1bB1 ILE 717 HB -0.01 0.09 0.09 -0.04 1.89 2.02 1j1bB1 ILE 717 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 1j1bB1 ILE 717 HG13 -0.13 -0.06 -0.08 -0.04 1.21 0.90 1j1bB1 ILE 717 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.81 1j1bB1 ILE 717 HD13 -0.24 -0.00 -0.16 -0.04 0.88 0.44 1j1bB1 CYS 718 H 0.04 0.06 0.11 -0.55 8.50 8.16 1j1bB1 CYS 718 HA 0.06 -0.05 0.44 -0.75 4.58 4.27 1j1bB1 CYS 718 HB2 -0.01 -0.04 -0.36 -0.04 2.97 2.52 1j1bB1 CYS 718 HB3 0.02 0.11 0.09 -0.04 2.97 3.15 1j1bB1 SER 719 H 0.09 0.07 0.01 -0.55 8.46 8.08 1j1bB1 SER 719 HA 0.05 0.10 0.50 -0.75 4.49 4.38 1j1bB1 SER 719 HB2 0.18 -0.01 0.01 -0.04 3.95 4.09 1j1bB1 SER 719 HB3 0.06 0.07 0.02 -0.04 3.93 4.04 1j1bB1 ARG 720 H 0.01 0.11 0.14 -0.55 8.46 8.16 1j1bB1 ARG 720 HA 0.08 0.04 0.37 -0.75 4.34 4.08 1j1bB1 ARG 720 HB2 0.12 0.08 0.04 -0.04 1.90 2.09 1j1bB1 ARG 720 HB3 0.02 0.03 0.11 -0.04 1.80 1.92 1j1bB1 ARG 720 HG2 -0.15 -0.06 0.08 -0.04 1.67 1.50 1j1bB1 ARG 720 HG3 -0.52 -0.00 -0.13 -0.04 1.67 0.97 1j1bB1 ARG 720 HD2 0.12 0.18 0.01 -0.04 3.22 3.48 1j1bB1 ARG 720 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1j1bB1 TYR 721 H 0.20 0.17 0.10 -0.55 8.29 8.22 1j1bB1 TYR 721 HA -0.07 0.27 0.34 -0.75 4.56 4.33 1j1bB1 TYR 721 HB2 -0.64 0.24 0.47 -0.04 3.06 3.09 1j1bB1 TYR 721 HB3 -0.64 -0.09 -0.01 -0.04 2.98 2.20 1j1bB1 TYR 721 HD2 -0.06 -0.05 -0.18 -0.04 7.15 6.82 1j1bB1 TYR 721 HE2 0.02 0.05 -0.04 -0.04 6.85 6.84 1j1bB1 TYR 722 H 0.10 0.46 -0.52 -0.55 8.29 7.78 1j1bB1 TYR 722 HA 0.29 0.18 0.76 -0.75 4.56 5.03 1j1bB1 TYR 722 HB2 0.11 0.03 -0.00 -0.04 3.06 3.15 1j1bB1 TYR 722 HB3 0.13 -0.02 0.16 -0.04 2.98 3.21 1j1bB1 TYR 722 HD2 0.07 0.05 -0.12 -0.04 7.15 7.11 1j1bB1 TYR 722 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 1j1bB1 ARG 723 H 0.19 -0.02 -0.19 -0.55 8.46 7.88 1j1bB1 ARG 723 HA 0.09 0.02 0.42 -0.75 4.34 4.12 1j1bB1 ARG 723 HB2 0.03 -0.10 -0.03 -0.04 1.90 1.75 1j1bB1 ARG 723 HB3 -0.07 0.05 -0.14 -0.04 1.80 1.59 1j1bB1 ARG 723 HG2 0.00 0.17 -0.12 -0.04 1.67 1.68 1j1bB1 ARG 723 HG3 0.08 0.03 -0.47 -0.04 1.67 1.26 1j1bB1 ARG 723 HD2 0.04 0.13 -0.22 -0.04 3.22 3.13 1j1bB1 ARG 723 HD3 0.04 -0.19 -0.14 -0.04 3.22 2.89 1j1bB1 ALA 724 H -0.12 0.08 0.17 -0.55 8.40 7.99 1j1bB1 ALA 724 HA -1.93 0.20 0.42 -0.75 4.34 2.28 1j1bB1 ALA 724 HB3 -0.26 0.01 0.17 -0.04 1.41 1.29 1j1bB1 PRO 725 HA -0.48 0.07 0.39 -0.51 4.44 3.91 1j1bB1 PRO 725 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.17 1j1bB1 PRO 725 HB3 -0.35 0.07 0.07 -0.04 2.02 1.77 1j1bB1 PRO 725 HG2 -0.38 0.10 0.11 -0.04 2.03 1.82 1j1bB1 PRO 725 HG3 -0.75 0.10 0.01 -0.04 2.03 1.35 1j1bB1 PRO 725 HD2 -1.54 0.10 0.23 -0.04 3.68 2.43 1j1bB1 PRO 725 HD3 -3.00 0.22 0.15 -0.04 3.65 0.98 1j1bB1 GLU 726 H -0.23 0.16 -0.23 -0.55 8.60 7.75 1j1bB1 GLU 726 HA 0.11 0.10 0.37 -0.75 4.29 4.12 1j1bB1 GLU 726 HB2 0.03 0.18 0.06 -0.04 2.09 2.32 1j1bB1 GLU 726 HB3 0.00 0.04 0.13 -0.04 1.99 2.12 1j1bB1 GLU 726 HG2 -0.11 -0.04 -0.10 -0.04 2.34 2.05 1j1bB1 GLU 726 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 1j1bB1 LEU 727 H -0.22 0.26 -0.33 -0.55 8.37 7.54 1j1bB1 LEU 727 HA -0.14 0.13 0.56 -0.75 4.35 4.15 1j1bB1 LEU 727 HB2 -0.19 0.11 0.08 -0.04 1.64 1.60 1j1bB1 LEU 727 HB3 -0.16 0.19 0.03 -0.04 1.64 1.67 1j1bB1 LEU 727 HG -0.29 -0.15 0.04 -0.04 1.64 1.19 1j1bB1 LEU 727 HD13 -0.21 -0.00 -0.03 -0.04 0.93 0.65 1j1bB1 LEU 727 HD23 -0.72 0.01 -0.02 -0.04 0.89 0.12 1j1bB1 ILE 728 H -0.25 0.32 -0.15 -0.55 8.25 7.62 1j1bB1 ILE 728 HA -0.14 0.03 0.38 -0.75 4.18 3.70 1j1bB1 ILE 728 HB -0.51 0.15 0.10 -0.04 1.89 1.59 1j1bB1 ILE 728 HG12 -0.13 -0.07 -0.04 -0.04 1.49 1.20 1j1bB1 ILE 728 HG13 -0.23 0.13 -0.14 -0.04 1.21 0.93 1j1bB1 ILE 728 HG23 -0.26 -0.02 -0.06 -0.04 0.93 0.54 1j1bB1 ILE 728 HD13 -0.22 -0.00 -0.12 -0.04 0.88 0.50 1j1bB1 PHE 729 H -0.19 0.41 -0.34 -0.55 8.34 7.66 1j1bB1 PHE 729 HA -0.33 0.03 0.45 -0.75 4.62 4.02 1j1bB1 PHE 729 HB2 -0.21 0.03 0.06 -0.04 3.15 2.99 1j1bB1 PHE 729 HB3 -0.30 -0.06 0.11 -0.04 3.06 2.77 1j1bB1 PHE 729 HD2 -0.06 -0.05 -0.10 -0.04 7.28 7.03 1j1bB1 PHE 729 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1j1bB1 PHE 729 HZ -0.11 0.01 -0.05 -0.04 7.32 7.12 1j1bB1 GLY 730 H -0.18 0.47 -0.82 -0.55 8.43 7.36 1j1bB1 GLY 730 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 1j1bB1 GLY 730 HA3 -0.28 -0.03 0.37 -0.51 4.01 3.56 1j1bB1 ALA 731 H -0.05 0.63 0.02 -0.55 8.40 8.45 1j1bB1 ALA 731 HA 0.05 0.02 0.51 -0.75 4.34 4.16 1j1bB1 ALA 731 HB3 0.07 -0.04 0.04 -0.04 1.41 1.44 1j1bB1 THR 732 H 0.06 0.10 0.22 -0.55 8.28 8.12 1j1bB1 THR 732 HA 0.11 0.41 0.95 -0.75 4.39 5.11 1j1bB1 THR 732 HB -0.02 -0.10 0.22 -0.04 4.32 4.39 1j1bB1 THR 732 HG23 0.07 0.02 -0.08 -0.04 1.22 1.20 1j1bB1 ASP 733 H 0.02 0.05 0.05 -0.55 8.40 7.97 1j1bB1 ASP 733 HA -0.14 0.29 0.82 -0.75 4.63 4.84 1j1bB1 ASP 733 HB2 -0.04 -0.00 0.16 -0.04 2.71 2.79 1j1bB1 ASP 733 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.62 1j1bB1 TYR 734 H -0.22 0.09 -0.39 -0.55 8.29 7.22 1j1bB1 TYR 734 HA -0.01 0.11 0.47 -0.75 4.56 4.37 1j1bB1 TYR 734 HB2 -0.01 -0.08 0.06 -0.04 3.06 2.99 1j1bB1 TYR 734 HB3 -0.02 0.01 -0.05 -0.04 2.98 2.89 1j1bB1 TYR 734 HD2 -0.02 0.08 -0.33 -0.04 7.15 6.84 1j1bB1 TYR 734 HE2 -0.04 0.07 -0.26 -0.04 6.85 6.58 1j1bB1 THR 735 H 0.16 0.05 0.14 -0.55 8.28 8.08 1j1bB1 THR 735 HA 0.01 0.33 0.83 -0.75 4.39 4.80 1j1bB1 THR 735 HB -0.00 -0.05 0.19 -0.04 4.32 4.42 1j1bB1 THR 735 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 1j1bB1 SER 736 H -0.05 0.28 0.15 -0.55 8.46 8.30 1j1bB1 SER 736 HA -0.05 0.06 0.46 -0.75 4.49 4.21 1j1bB1 SER 736 HB2 -0.33 0.07 0.11 -0.04 3.95 3.76 1j1bB1 SER 736 HB3 -1.34 -0.01 0.11 -0.04 3.93 2.65 1j1bB1 SER 737 H 0.04 0.10 -0.40 -0.55 8.46 7.66 1j1bB1 SER 737 HA 0.15 0.10 0.43 -0.75 4.49 4.42 1j1bB1 SER 737 HB2 0.13 0.18 0.15 -0.04 3.95 4.37 1j1bB1 SER 737 HB3 0.08 0.05 0.05 -0.04 3.93 4.07 1j1bB1 ILE 738 H 0.11 0.39 -0.49 -0.55 8.25 7.70 1j1bB1 ILE 738 HA 0.12 0.10 0.58 -0.75 4.18 4.23 1j1bB1 ILE 738 HB -0.04 -0.04 0.09 -0.04 1.89 1.85 1j1bB1 ILE 738 HG12 0.10 0.27 0.07 -0.04 1.49 1.90 1j1bB1 ILE 738 HG13 0.09 -0.09 -0.14 -0.04 1.21 1.03 1j1bB1 ILE 738 HG23 -0.09 0.03 0.03 -0.04 0.93 0.86 1j1bB1 ILE 738 HD13 -0.19 0.01 -0.08 -0.04 0.88 0.58 1j1bB1 ASP 739 H 0.18 0.51 -0.09 -0.55 8.40 8.45 1j1bB1 ASP 739 HA 0.16 -0.01 0.47 -0.75 4.63 4.50 1j1bB1 ASP 739 HB2 0.41 0.29 0.21 -0.04 2.71 3.58 1j1bB1 ASP 739 HB3 0.19 0.01 0.04 -0.04 2.70 2.90 1j1bB1 VAL 740 H 0.25 0.18 -0.29 -0.55 8.24 7.83 1j1bB1 VAL 740 HA 0.29 0.02 0.45 -0.75 4.13 4.13 1j1bB1 VAL 740 HB 0.22 0.16 0.16 -0.04 2.12 2.62 1j1bB1 VAL 740 HG13 0.17 0.08 -0.07 -0.04 0.97 1.12 1j1bB1 VAL 740 HG23 0.25 0.01 0.01 -0.04 0.95 1.18 1j1bB1 TRP 741 H 0.37 0.33 -0.14 -0.55 7.97 7.97 1j1bB1 TRP 741 HA 0.12 0.18 0.37 -0.75 4.62 4.53 1j1bB1 TRP 741 HB2 0.08 0.08 0.18 -0.04 3.23 3.52 1j1bB1 TRP 741 HB3 0.08 0.03 0.20 -0.04 3.23 3.50 1j1bB1 TRP 741 HD1 0.12 0.17 -0.56 -0.04 7.22 6.90 1j1bB1 TRP 741 HE1 0.13 0.10 -0.32 -0.04 10.20 10.07 1j1bB1 TRP 741 HE3 0.06 0.13 0.08 -0.04 7.59 7.82 1j1bB1 TRP 741 HZ2 -0.46 0.02 -0.07 -0.04 7.44 6.89 1j1bB1 TRP 741 HZ3 -0.08 -0.00 -0.55 -0.04 7.13 6.45 1j1bB1 TRP 741 HH2 -0.34 0.02 -0.13 -0.04 7.19 6.70 1j1bB1 SER 742 H 0.35 0.38 -0.18 -0.55 8.46 8.46 1j1bB1 SER 742 HA 0.32 0.11 0.39 -0.75 4.49 4.56 1j1bB1 SER 742 HB2 0.12 -0.02 0.14 -0.04 3.95 4.14 1j1bB1 SER 742 HB3 0.15 0.11 0.06 -0.04 3.93 4.21 1j1bB1 ALA 743 H 0.09 0.54 -0.21 -0.55 8.40 8.27 1j1bB1 ALA 743 HA -0.10 -0.05 0.37 -0.75 4.34 3.80 1j1bB1 ALA 743 HB3 -0.18 0.03 0.06 -0.04 1.41 1.28 1j1bB1 GLY 744 H 0.03 0.57 -0.34 -0.55 8.43 8.14 1j1bB1 GLY 744 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.86 1j1bB1 GLY 744 HA3 -0.13 0.12 0.26 -0.51 4.01 3.74 1j1bB1 CYS 745 H -0.08 0.47 -0.22 -0.55 8.50 8.13 1j1bB1 CYS 745 HA -0.12 0.02 0.47 -0.75 4.58 4.19 1j1bB1 CYS 745 HB2 0.28 0.17 0.16 -0.04 2.97 3.54 1j1bB1 CYS 745 HB3 0.13 -0.10 0.00 -0.04 2.97 2.96 1j1bB1 VAL 746 H 0.05 0.46 -0.25 -0.55 8.24 7.95 1j1bB1 VAL 746 HA 0.13 -0.00 0.43 -0.75 4.13 3.93 1j1bB1 VAL 746 HB -0.06 0.17 0.12 -0.04 2.12 2.31 1j1bB1 VAL 746 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 1j1bB1 VAL 746 HG23 -0.11 0.03 -0.12 -0.04 0.95 0.71 1j1bB1 LEU 747 H -0.02 0.58 -0.11 -0.55 8.37 8.27 1j1bB1 LEU 747 HA -0.00 -0.00 0.37 -0.75 4.35 3.96 1j1bB1 LEU 747 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 1j1bB1 LEU 747 HB3 -0.06 0.12 0.17 -0.04 1.64 1.83 1j1bB1 LEU 747 HG -0.25 0.04 -0.34 -0.04 1.64 1.04 1j1bB1 LEU 747 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 1j1bB1 LEU 747 HD23 -0.27 0.00 -0.07 -0.04 0.89 0.51 1j1bB1 ALA 748 H -0.04 0.63 -0.11 -0.55 8.40 8.33 1j1bB1 ALA 748 HA 0.10 0.01 0.36 -0.75 4.34 4.05 1j1bB1 ALA 748 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 1j1bB1 GLU 749 H 0.03 0.43 -0.39 -0.55 8.60 8.12 1j1bB1 GLU 749 HA 0.03 0.24 0.37 -0.75 4.29 4.17 1j1bB1 GLU 749 HB2 0.08 -0.02 0.08 -0.04 2.09 2.20 1j1bB1 GLU 749 HB3 0.10 0.10 0.11 -0.04 1.99 2.26 1j1bB1 GLU 749 HG2 0.07 -0.00 -0.35 -0.04 2.34 2.02 1j1bB1 GLU 749 HG3 0.06 -0.04 -0.53 -0.04 2.34 1.79 1j1bB1 LEU 750 H 0.03 0.56 -0.14 -0.55 8.37 8.27 1j1bB1 LEU 750 HA 0.02 -0.01 0.42 -0.75 4.35 4.02 1j1bB1 LEU 750 HB2 0.02 0.13 0.13 -0.04 1.64 1.87 1j1bB1 LEU 750 HB3 0.02 -0.08 0.02 -0.04 1.64 1.56 1j1bB1 LEU 750 HG 0.04 0.21 0.03 -0.04 1.64 1.88 1j1bB1 LEU 750 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.89 1j1bB1 LEU 750 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.82 1j1bB1 LEU 751 H -0.01 0.40 -0.32 -0.55 8.37 7.90 1j1bB1 LEU 751 HA -0.04 0.04 0.56 -0.75 4.35 4.15 1j1bB1 LEU 751 HB2 -0.12 0.13 0.11 -0.04 1.64 1.72 1j1bB1 LEU 751 HB3 -0.24 -0.06 0.00 -0.04 1.64 1.30 1j1bB1 LEU 751 HG -0.20 0.11 -0.03 -0.04 1.64 1.48 1j1bB1 LEU 751 HD13 -0.74 -0.03 -0.13 -0.04 0.93 -0.02 1j1bB1 LEU 751 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 1j1bB1 LEU 752 H 0.11 0.46 -0.03 -0.55 8.37 8.37 1j1bB1 LEU 752 HA 0.13 0.06 0.64 -0.75 4.35 4.43 1j1bB1 LEU 752 HB2 0.05 0.10 0.17 -0.04 1.64 1.92 1j1bB1 LEU 752 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1j1bB1 LEU 752 HG 0.34 -0.05 0.00 -0.04 1.64 1.89 1j1bB1 LEU 752 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.62 1j1bB1 LEU 752 HD23 -0.10 0.00 0.02 -0.04 0.89 0.77 1j1bB1 GLY 753 H 0.04 0.62 -0.02 -0.55 8.43 8.52 1j1bB1 GLY 753 HA2 0.03 -0.04 0.30 -0.51 4.01 3.79 1j1bB1 GLY 753 HA3 0.03 0.17 0.68 -0.51 4.01 4.38 1j1bB1 GLN 754 H 0.02 0.23 -0.15 -0.55 8.47 8.02 1j1bB1 GLN 754 HA 0.02 0.05 0.51 -0.75 4.36 4.19 1j1bB1 GLN 754 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.11 1j1bB1 GLN 754 HB3 0.00 0.08 -0.14 -0.04 2.02 1.92 1j1bB1 GLN 754 HG2 -0.01 0.05 -0.27 -0.04 2.40 2.13 1j1bB1 GLN 754 HG3 -0.05 0.07 -0.28 -0.04 2.39 2.09 1j1bB1 GLN 754 HE21 -0.04 -0.07 -0.04 -0.04 6.97 6.78 1j1bB1 GLN 754 HE22 -0.06 0.04 -0.07 -0.04 7.69 7.56 1j1bB1 PRO 755 HA -0.03 0.00 0.42 -0.51 4.44 4.32 1j1bB1 PRO 755 HB2 -0.32 0.01 -0.09 -0.04 2.28 1.84 1j1bB1 PRO 755 HB3 -0.08 0.00 0.00 -0.04 2.02 1.91 1j1bB1 PRO 755 HG2 0.14 0.01 0.03 -0.04 2.03 2.16 1j1bB1 PRO 755 HG3 0.23 0.01 0.03 -0.04 2.03 2.25 1j1bB1 PRO 755 HD2 -0.00 0.12 0.15 -0.04 3.68 3.91 1j1bB1 PRO 755 HD3 0.07 0.14 0.14 -0.04 3.65 3.95 1j1bB1 ILE 756 H -0.21 0.09 0.15 -0.55 8.25 7.72 1j1bB1 ILE 756 HA -0.28 0.22 0.56 -0.75 4.18 3.93 1j1bB1 ILE 756 HB -0.29 0.01 0.01 -0.04 1.89 1.57 1j1bB1 ILE 756 HG12 -1.44 0.01 -0.19 -0.04 1.49 -0.17 1j1bB1 ILE 756 HG13 -0.46 0.06 0.06 -0.04 1.21 0.83 1j1bB1 ILE 756 HG23 -0.78 0.00 0.05 -0.04 0.93 0.16 1j1bB1 ILE 756 HD13 -0.27 -0.01 -0.03 -0.04 0.88 0.53 1j1bB1 PHE 757 H -0.23 0.02 -0.10 -0.55 8.34 7.47 1j1bB1 PHE 757 HA -0.10 0.28 0.92 -0.75 4.62 4.97 1j1bB1 PHE 757 HB2 0.02 0.06 0.17 -0.04 3.15 3.36 1j1bB1 PHE 757 HB3 0.02 0.00 0.11 -0.04 3.06 3.16 1j1bB1 PHE 757 HD2 0.05 0.07 -0.19 -0.04 7.28 7.17 1j1bB1 PHE 757 HE2 -0.26 0.04 -0.06 -0.04 7.38 7.05 1j1bB1 PHE 757 HZ -0.02 0.03 -0.04 -0.04 7.32 7.24 1j1bB1 PRO 758 HA -1.00 0.04 0.48 -0.51 4.44 3.45 1j1bB1 PRO 758 HB2 -0.30 -0.06 -0.04 -0.04 2.28 1.84 1j1bB1 PRO 758 HB3 -0.66 0.01 -0.00 -0.04 2.02 1.33 1j1bB1 PRO 758 HG2 -0.13 -0.02 -0.08 -0.04 2.03 1.76 1j1bB1 PRO 758 HG3 -0.18 0.12 -0.07 -0.04 2.03 1.86 1j1bB1 PRO 758 HD2 -0.09 0.22 -0.08 -0.04 3.68 3.69 1j1bB1 PRO 758 HD3 -0.21 0.24 -0.65 -0.04 3.65 2.98 1j1bB1 GLY 759 H -0.07 0.15 0.03 -0.55 8.43 8.00 1j1bB1 GLY 759 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 1j1bB1 GLY 759 HA3 0.03 0.12 0.37 -0.51 4.01 4.02 1j1bB1 ASP 760 H 0.05 0.14 0.14 -0.55 8.40 8.18 1j1bB1 ASP 760 HA 0.10 0.18 0.64 -0.75 4.63 4.80 1j1bB1 ASP 760 HB2 0.04 -0.03 0.11 -0.04 2.71 2.80 1j1bB1 ASP 760 HB3 0.05 0.03 0.08 -0.04 2.70 2.81 1j1bB1 SER 761 H 0.05 0.03 -0.03 -0.55 8.46 7.96 1j1bB1 SER 761 HA 0.04 0.30 0.84 -0.75 4.49 4.92 1j1bB1 SER 761 HB2 0.04 0.05 0.15 -0.04 3.95 4.14 1j1bB1 SER 761 HB3 0.03 0.09 -0.07 -0.04 3.93 3.94 1j1bB1 GLY 762 H 0.03 0.24 0.14 -0.55 8.43 8.30 1j1bB1 GLY 762 HA2 -0.01 0.14 0.41 -0.51 4.01 4.04 1j1bB1 GLY 762 HA3 -0.01 0.17 0.33 -0.51 4.01 4.00 1j1bB1 VAL 763 H 0.06 0.08 -0.12 -0.55 8.24 7.70 1j1bB1 VAL 763 HA 0.20 0.15 0.39 -0.75 4.13 4.12 1j1bB1 VAL 763 HB 0.15 0.09 0.02 -0.04 2.12 2.33 1j1bB1 VAL 763 HG13 0.08 0.01 0.03 -0.04 0.97 1.05 1j1bB1 VAL 763 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.90 1j1bB1 ASP 764 H 0.05 0.01 -0.31 -0.55 8.40 7.61 1j1bB1 ASP 764 HA 0.06 0.10 0.40 -0.75 4.63 4.44 1j1bB1 ASP 764 HB2 0.04 -0.08 0.15 -0.04 2.71 2.78 1j1bB1 ASP 764 HB3 0.03 0.12 0.07 -0.04 2.70 2.88 1j1bB1 GLN 765 H 0.02 0.30 -0.26 -0.55 8.47 7.99 1j1bB1 GLN 765 HA 0.01 0.27 0.35 -0.75 4.36 4.24 1j1bB1 GLN 765 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 1j1bB1 GLN 765 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.93 1j1bB1 GLN 765 HG2 0.07 0.21 -0.15 -0.04 2.40 2.49 1j1bB1 GLN 765 HG3 0.05 -0.11 -0.17 -0.04 2.39 2.12 1j1bB1 GLN 765 HE21 0.09 -0.08 -0.12 -0.04 6.97 6.82 1j1bB1 GLN 765 HE22 0.14 0.34 -0.17 -0.04 7.69 7.96 1j1bB1 LEU 766 H -0.07 0.55 -0.09 -0.55 8.37 8.22 1j1bB1 LEU 766 HA -0.24 0.03 0.38 -0.75 4.35 3.77 1j1bB1 LEU 766 HB2 -0.09 0.05 0.15 -0.04 1.64 1.71 1j1bB1 LEU 766 HB3 -0.53 -0.01 -0.03 -0.04 1.64 1.03 1j1bB1 LEU 766 HG -0.29 0.06 0.01 -0.04 1.64 1.39 1j1bB1 LEU 766 HD13 -0.28 -0.02 -0.10 -0.04 0.93 0.49 1j1bB1 LEU 766 HD23 -0.54 0.00 -0.01 -0.04 0.89 0.31 1j1bB1 VAL 767 H -0.01 0.43 -0.33 -0.55 8.24 7.78 1j1bB1 VAL 767 HA -0.07 0.02 0.40 -0.75 4.13 3.72 1j1bB1 VAL 767 HB 0.06 0.12 0.17 -0.04 2.12 2.43 1j1bB1 VAL 767 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1j1bB1 VAL 767 HG23 0.28 0.02 0.02 -0.04 0.95 1.23 1j1bB1 GLU 768 H -0.00 0.46 -0.14 -0.55 8.60 8.37 1j1bB1 GLU 768 HA 0.03 0.01 0.47 -0.75 4.29 4.06 1j1bB1 GLU 768 HB2 0.12 0.09 0.16 -0.04 2.09 2.42 1j1bB1 GLU 768 HB3 0.20 0.09 0.12 -0.04 1.99 2.36 1j1bB1 GLU 768 HG2 0.02 0.16 0.13 -0.04 2.34 2.61 1j1bB1 GLU 768 HG3 0.01 0.14 0.03 -0.04 2.34 2.47 1j1bB1 ILE 769 H -0.14 0.46 -0.22 -0.55 8.25 7.80 1j1bB1 ILE 769 HA -0.59 0.05 0.42 -0.75 4.18 3.31 1j1bB1 ILE 769 HB -0.23 0.10 0.16 -0.04 1.89 1.87 1j1bB1 ILE 769 HG12 -1.56 -0.03 -0.02 -0.04 1.49 -0.16 1j1bB1 ILE 769 HG13 -0.54 0.19 0.04 -0.04 1.21 0.86 1j1bB1 ILE 769 HG23 -0.17 -0.02 -0.15 -0.04 0.93 0.55 1j1bB1 ILE 769 HD13 -0.25 -0.03 -0.10 -0.04 0.88 0.46 1j1bB1 ILE 770 H -0.11 0.64 -0.08 -0.55 8.25 8.14 1j1bB1 ILE 770 HA 0.06 0.16 0.24 -0.75 4.18 3.89 1j1bB1 ILE 770 HB -0.11 0.06 0.09 -0.04 1.89 1.89 1j1bB1 ILE 770 HG12 -0.07 0.02 -0.05 -0.04 1.49 1.36 1j1bB1 ILE 770 HG13 -0.19 0.14 0.06 -0.04 1.21 1.17 1j1bB1 ILE 770 HG23 -0.02 -0.00 -0.32 -0.04 0.93 0.54 1j1bB1 ILE 770 HD13 -0.62 -0.03 -0.11 -0.04 0.88 0.09 1j1bB1 LYS 771 H -0.03 0.47 -0.37 -0.55 8.42 7.94 1j1bB1 LYS 771 HA -0.05 -0.04 0.31 -0.75 4.32 3.78 1j1bB1 LYS 771 HB2 -0.01 0.20 0.16 -0.04 1.87 2.19 1j1bB1 LYS 771 HB3 -0.06 -0.03 -0.03 -0.04 1.79 1.63 1j1bB1 LYS 771 HG2 -0.05 -0.09 0.02 -0.04 1.46 1.30 1j1bB1 LYS 771 HG3 -0.02 0.16 0.03 -0.04 1.46 1.59 1j1bB1 LYS 771 HD2 -0.03 0.06 0.01 -0.04 1.69 1.68 1j1bB1 LYS 771 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 1j1bB1 LYS 771 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1j1bB1 LYS 771 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.84 1j1bB1 VAL 772 H -0.03 0.31 -0.37 -0.55 8.24 7.61 1j1bB1 VAL 772 HA -0.13 0.09 0.71 -0.75 4.13 4.04 1j1bB1 VAL 772 HB -0.07 0.05 0.17 -0.04 2.12 2.22 1j1bB1 VAL 772 HG13 -1.30 -0.02 -0.09 -0.04 0.97 -0.48 1j1bB1 VAL 772 HG23 -0.11 0.03 0.01 -0.04 0.95 0.83 1j1bB1 LEU 773 H -0.10 0.78 0.19 -0.55 8.37 8.70 1j1bB1 LEU 773 HA -0.10 0.06 0.62 -0.75 4.35 4.18 1j1bB1 LEU 773 HB2 -0.20 0.10 -0.02 -0.04 1.64 1.48 1j1bB1 LEU 773 HB3 -0.22 -0.13 0.08 -0.04 1.64 1.33 1j1bB1 LEU 773 HG -0.11 0.04 0.03 -0.04 1.64 1.56 1j1bB1 LEU 773 HD13 -0.42 -0.05 -0.11 -0.04 0.93 0.32 1j1bB1 LEU 773 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.94 1j1bB1 GLY 774 H 0.00 0.46 -0.27 -0.55 8.43 8.08 1j1bB1 GLY 774 HA2 0.02 0.13 -0.03 -0.51 4.01 3.63 1j1bB1 GLY 774 HA3 0.06 -0.03 0.41 -0.51 4.01 3.94 1j1bB1 THR 775 H 0.02 0.45 0.17 -0.55 8.28 8.38 1j1bB1 THR 775 HA -0.03 0.07 0.43 -0.75 4.39 4.11 1j1bB1 THR 775 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 1j1bB1 THR 775 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 1j1bB1 PRO 776 HA -0.29 0.01 0.53 -0.51 4.44 4.17 1j1bB1 PRO 776 HB2 -0.54 -0.02 -0.07 -0.04 2.28 1.60 1j1bB1 PRO 776 HB3 -1.80 0.02 0.03 -0.04 2.02 0.23 1j1bB1 PRO 776 HG2 -0.29 0.02 0.06 -0.04 2.03 1.78 1j1bB1 PRO 776 HG3 -0.41 0.03 0.02 -0.04 2.03 1.63 1j1bB1 PRO 776 HD2 -0.17 0.08 0.17 -0.04 3.68 3.72 1j1bB1 PRO 776 HD3 -0.22 0.21 0.18 -0.04 3.65 3.78 1j1bB1 THR 777 H -0.10 0.09 0.19 -0.55 8.28 7.91 1j1bB1 THR 777 HA -0.10 0.17 0.40 -0.75 4.39 4.11 1j1bB1 THR 777 HB -0.05 -0.02 0.18 -0.04 4.32 4.38 1j1bB1 THR 777 HG23 -0.01 0.06 0.11 -0.04 1.22 1.34 1j1bB1 ARG 778 H -0.12 0.18 0.18 -0.55 8.46 8.15 1j1bB1 ARG 778 HA -0.34 0.19 0.40 -0.75 4.34 3.83 1j1bB1 ARG 778 HB2 -0.16 0.07 0.15 -0.04 1.90 1.92 1j1bB1 ARG 778 HB3 -0.09 -0.06 0.12 -0.04 1.80 1.73 1j1bB1 ARG 778 HG2 -0.07 -0.01 -0.17 -0.04 1.67 1.38 1j1bB1 ARG 778 HG3 -0.18 0.06 0.06 -0.04 1.67 1.57 1j1bB1 ARG 778 HD2 -0.02 0.02 0.02 -0.04 3.22 3.19 1j1bB1 ARG 778 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1j1bB1 GLU 779 H -0.08 0.03 -0.23 -0.55 8.60 7.77 1j1bB1 GLU 779 HA -0.05 0.15 0.43 -0.75 4.29 4.07 1j1bB1 GLU 779 HB2 -0.03 0.01 0.06 -0.04 2.09 2.09 1j1bB1 GLU 779 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 1j1bB1 GLU 779 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 1j1bB1 GLU 779 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 1j1bB1 GLN 780 H -0.08 0.05 -0.24 -0.55 8.47 7.65 1j1bB1 GLN 780 HA -0.02 0.04 0.35 -0.75 4.36 3.97 1j1bB1 GLN 780 HB2 -0.13 0.03 0.09 -0.04 2.15 2.10 1j1bB1 GLN 780 HB3 -0.12 0.06 -0.10 -0.04 2.02 1.82 1j1bB1 GLN 780 HG2 0.11 -0.07 0.03 -0.04 2.40 2.43 1j1bB1 GLN 780 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 1j1bB1 GLN 780 HE21 0.22 0.15 0.05 -0.04 6.97 7.34 1j1bB1 GLN 780 HE22 0.17 -0.05 0.05 -0.04 7.69 7.82 1j1bB1 ILE 781 H -0.21 0.48 -0.38 -0.55 8.25 7.60 1j1bB1 ILE 781 HA -0.29 0.01 0.33 -0.75 4.18 3.48 1j1bB1 ILE 781 HB -0.35 0.11 0.08 -0.04 1.89 1.69 1j1bB1 ILE 781 HG12 -0.39 -0.06 -0.03 -0.04 1.49 0.97 1j1bB1 ILE 781 HG13 -0.34 0.16 -0.14 -0.04 1.21 0.84 1j1bB1 ILE 781 HG23 -0.36 0.01 -0.12 -0.04 0.93 0.42 1j1bB1 ILE 781 HD13 -0.54 -0.00 -0.04 -0.04 0.88 0.25 1j1bB1 ARG 782 H -0.11 0.31 -0.35 -0.55 8.46 7.76 1j1bB1 ARG 782 HA -0.03 0.04 0.22 -0.75 4.34 3.82 1j1bB1 ARG 782 HB2 -0.03 0.04 0.11 -0.04 1.90 1.98 1j1bB1 ARG 782 HB3 -0.03 0.15 0.13 -0.04 1.80 2.01 1j1bB1 ARG 782 HG2 -0.00 0.01 -0.15 -0.04 1.67 1.49 1j1bB1 ARG 782 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 1j1bB1 ARG 782 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1j1bB1 ARG 782 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1j1bB1 GLU 783 H -0.04 0.27 -0.49 -0.55 8.60 7.79 1j1bB1 GLU 783 HA 0.00 0.03 0.40 -0.75 4.29 3.96 1j1bB1 GLU 783 HB2 0.01 0.16 0.09 -0.04 2.09 2.31 1j1bB1 GLU 783 HB3 0.02 -0.13 0.05 -0.04 1.99 1.89 1j1bB1 GLU 783 HG2 -0.01 0.28 0.04 -0.04 2.34 2.61 1j1bB1 GLU 783 HG3 0.01 -0.15 -0.03 -0.04 2.34 2.13 1j1bB1 MET 784 H -0.04 0.35 -0.18 -0.55 8.47 8.06 1j1bB1 MET 784 HA 0.02 -0.02 0.56 -0.75 4.52 4.33 1j1bB1 MET 784 HB2 -0.05 0.10 0.14 -0.04 2.15 2.29 1j1bB1 MET 784 HB3 0.08 -0.17 -0.03 -0.04 2.03 1.88 1j1bB1 MET 784 HG2 0.04 -0.01 0.05 -0.04 2.63 2.67 1j1bB1 MET 784 HG3 0.02 0.07 -0.00 -0.04 2.56 2.61 1j1bB1 MET 784 HE3 0.27 -0.06 0.04 -0.04 2.10 2.31 1j1bB1 ASN 785 H -0.09 0.55 -0.01 -0.55 8.53 8.43 1j1bB1 ASN 785 HA 0.01 0.15 0.59 -0.75 4.76 4.75 1j1bB1 ASN 785 HB2 -0.01 0.04 -0.18 -0.04 2.88 2.68 1j1bB1 ASN 785 HB3 -0.09 -0.02 0.08 -0.04 2.79 2.71 1j1bB1 ASN 785 HD21 0.11 -0.01 -0.12 -0.04 7.03 6.96 1j1bB1 ASN 785 HD22 0.04 0.05 0.06 -0.04 7.74 7.86 1j1bB1 PRO 786 HA 0.03 0.13 0.63 -0.51 4.44 4.72 1j1bB1 PRO 786 HB2 0.02 -0.03 0.23 -0.04 2.28 2.46 1j1bB1 PRO 786 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1j1bB1 PRO 786 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1j1bB1 PRO 786 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1j1bB1 PRO 786 HD2 0.03 0.01 0.04 -0.04 3.68 3.72 1j1bB1 PRO 786 HD3 0.01 0.23 -0.04 -0.04 3.65 3.82 1j1bB1 ASN 787 H 0.09 0.23 -0.29 -0.55 8.53 8.01 1j1bB1 ASN 787 HA 0.03 0.11 0.55 -0.75 4.76 4.70 1j1bB1 ASN 787 HB2 0.22 0.00 -0.13 -0.04 2.88 2.93 1j1bB1 ASN 787 HB3 0.08 -0.05 -0.02 -0.04 2.79 2.76 1j1bB1 ASN 787 HD21 0.03 -0.08 0.02 -0.04 7.03 6.96 1j1bB1 ASN 787 HD22 0.02 -0.07 0.17 -0.04 7.74 7.82 1j1bB1 TYR 788 H 0.30 0.09 0.06 -0.55 8.29 8.19 1j1bB1 TYR 788 HA -0.00 0.02 0.50 -0.75 4.56 4.32 1j1bB1 TYR 788 HB2 -0.00 0.05 0.15 -0.04 3.06 3.22 1j1bB1 TYR 788 HB3 0.09 -0.04 -0.04 -0.04 2.98 2.95 1j1bB1 TYR 788 HD2 0.12 -0.16 -0.03 -0.04 7.15 7.03 1j1bB1 TYR 788 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.81 1j1bB1 THR 789 H -0.16 0.03 0.16 -0.55 8.28 7.76 1j1bB1 THR 789 HA -0.32 0.19 0.51 -0.75 4.39 4.01 1j1bB1 THR 789 HB -0.11 -0.08 0.10 -0.04 4.32 4.19 1j1bB1 THR 789 HG23 -0.17 0.01 -0.00 -0.04 1.22 1.01 1j1bB1 GLU 790 H 0.02 0.03 0.07 -0.55 8.60 8.18 1j1bB1 GLU 790 HA 0.03 -0.10 0.35 -0.75 4.29 3.81 1j1bB1 GLU 790 HB2 0.09 -0.03 0.14 -0.04 2.09 2.25 1j1bB1 GLU 790 HB3 0.25 0.06 0.05 -0.04 1.99 2.31 1j1bB1 GLU 790 HG2 0.05 -0.16 -0.02 -0.04 2.34 2.17 1j1bB1 GLU 790 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1j1bB1 PHE 791 H 0.16 -0.04 0.24 -0.55 8.34 8.15 1j1bB1 PHE 791 HA 0.06 0.22 0.74 -0.75 4.62 4.89 1j1bB1 PHE 791 HB2 0.00 -0.06 0.08 -0.04 3.15 3.14 1j1bB1 PHE 791 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 1j1bB1 PHE 791 HD2 -0.01 0.10 -0.12 -0.04 7.28 7.21 1j1bB1 PHE 791 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 1j1bB1 PHE 791 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 1j1bB1 LYS 792 H 0.12 -0.11 0.08 -0.55 8.42 7.96 1j1bB1 LYS 792 HA 0.07 0.10 0.53 -0.75 4.32 4.27 1j1bB1 LYS 792 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1j1bB1 LYS 792 HB3 -0.02 -0.07 0.19 -0.04 1.79 1.85 1j1bB1 LYS 792 HG2 -0.12 0.04 -0.18 -0.04 1.46 1.16 1j1bB1 LYS 792 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.33 1j1bB1 LYS 792 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.61 1j1bB1 LYS 792 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1j1bB1 LYS 792 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1j1bB1 LYS 792 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.87 1j1bB1 PHE 793 H 0.15 0.36 0.13 -0.55 8.34 8.43 1j1bB1 PHE 793 HA 0.03 0.10 0.61 -0.75 4.62 4.61 1j1bB1 PHE 793 HB2 0.05 -0.01 -0.34 -0.04 3.15 2.81 1j1bB1 PHE 793 HB3 0.02 0.08 -0.09 -0.04 3.06 3.03 1j1bB1 PHE 793 HD2 0.08 0.03 -0.13 -0.04 7.28 7.22 1j1bB1 PHE 793 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.29 1j1bB1 PHE 793 HZ 0.01 -0.07 0.02 -0.04 7.32 7.25 1j1bB1 PRO 794 HA 0.07 -0.05 0.35 -0.51 4.44 4.30 1j1bB1 PRO 794 HB2 0.11 0.04 -0.03 -0.04 2.28 2.35 1j1bB1 PRO 794 HB3 0.06 0.03 0.02 -0.04 2.02 2.08 1j1bB1 PRO 794 HG2 0.17 0.05 0.04 -0.04 2.03 2.25 1j1bB1 PRO 794 HG3 0.06 0.03 0.04 -0.04 2.03 2.12 1j1bB1 PRO 794 HD2 0.29 0.13 0.17 -0.04 3.68 4.23 1j1bB1 PRO 794 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 1j1bB1 GLN 795 H 0.04 0.07 0.12 -0.55 8.47 8.15 1j1bB1 GLN 795 HA 0.03 0.18 0.71 -0.75 4.36 4.52 1j1bB1 GLN 795 HB2 0.01 -0.03 0.21 -0.04 2.15 2.31 1j1bB1 GLN 795 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 1j1bB1 GLN 795 HG2 0.03 -0.10 0.16 -0.04 2.40 2.45 1j1bB1 GLN 795 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 1j1bB1 GLN 795 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1j1bB1 GLN 795 HE22 0.03 -0.07 -0.02 -0.04 7.69 7.59 1j1bB1 ILE 796 H 0.02 0.33 0.11 -0.55 8.25 8.16 1j1bB1 ILE 796 HA -0.00 0.07 0.67 -0.75 4.18 4.17 1j1bB1 ILE 796 HB 0.00 0.01 -0.05 -0.04 1.89 1.82 1j1bB1 ILE 796 HG12 -0.03 0.05 -0.06 -0.04 1.49 1.42 1j1bB1 ILE 796 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 1j1bB1 ILE 796 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.64 1j1bB1 ILE 796 HD13 0.03 -0.04 -0.23 -0.04 0.88 0.60 1j1bB1 LYS 797 H -0.01 0.09 0.14 -0.55 8.42 8.08 1j1bB1 LYS 797 HA 0.01 0.07 0.63 -0.75 4.32 4.27 1j1bB1 LYS 797 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 1j1bB1 LYS 797 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 1j1bB1 LYS 797 HG2 -0.02 0.11 -0.12 -0.04 1.46 1.39 1j1bB1 LYS 797 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1j1bB1 LYS 797 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1j1bB1 LYS 797 HD3 -0.01 -0.08 0.16 -0.04 1.68 1.70 1j1bB1 LYS 797 HE2 -0.06 0.08 0.02 -0.04 2.99 2.99 1j1bB1 LYS 797 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1j1bB1 ALA 798 H 0.02 0.02 0.11 -0.55 8.40 8.01 1j1bB1 ALA 798 HA 0.00 0.13 0.02 -0.75 4.34 3.74 1j1bB1 ALA 798 HB3 0.03 -0.01 0.03 -0.04 1.41 1.43 1j1bB1 HIS 799 H -0.05 0.48 0.08 -0.55 8.41 8.38 1j1bB1 HIS 799 HA -0.10 0.06 0.67 -0.75 4.63 4.50 1j1bB1 HIS 799 HB2 -0.16 0.54 0.36 -0.04 3.26 3.96 1j1bB1 HIS 799 HB3 -0.34 -0.07 0.35 -0.04 3.20 3.10 1j1bB1 HIS 799 HD2 -0.22 -0.03 -0.14 -0.04 6.97 6.54 1j1bB1 HIS 799 HE1 -0.08 -0.07 -0.07 -0.04 7.75 7.49 1j1bB1 PRO 800 HA 0.01 -0.01 0.40 -0.51 4.44 4.33 1j1bB1 PRO 800 HB2 -0.00 -0.14 0.11 -0.04 2.28 2.20 1j1bB1 PRO 800 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1j1bB1 PRO 800 HG2 0.10 0.02 0.12 -0.04 2.03 2.23 1j1bB1 PRO 800 HG3 0.07 0.03 0.11 -0.04 2.03 2.20 1j1bB1 PRO 800 HD2 0.42 0.12 0.26 -0.04 3.68 4.44 1j1bB1 PRO 800 HD3 0.09 0.22 0.23 -0.04 3.65 4.15 1j1bB1 TRP 801 H 0.16 0.17 0.26 -0.55 7.97 8.00 1j1bB1 TRP 801 HA -0.21 0.16 0.39 -0.75 4.62 4.20 1j1bB1 TRP 801 HB2 -0.01 -0.08 0.14 -0.04 3.23 3.24 1j1bB1 TRP 801 HB3 0.06 -0.02 -0.01 -0.04 3.23 3.22 1j1bB1 TRP 801 HD1 -0.01 -0.06 0.07 -0.04 7.22 7.18 1j1bB1 TRP 801 HE1 -0.01 0.05 0.05 -0.04 10.20 10.25 1j1bB1 TRP 801 HE3 -0.05 -0.06 0.04 -0.04 7.59 7.48 1j1bB1 TRP 801 HZ2 -0.03 0.12 -0.01 -0.04 7.44 7.48 1j1bB1 TRP 801 HZ3 -0.13 -0.02 -0.03 -0.04 7.13 6.91 1j1bB1 TRP 801 HH2 -0.06 -0.02 -0.05 -0.04 7.19 7.01 1j1bB1 THR 802 H 0.13 0.03 -0.33 -0.55 8.28 7.57 1j1bB1 THR 802 HA 0.17 0.07 0.38 -0.75 4.39 4.26 1j1bB1 THR 802 HB 0.05 -0.02 0.00 -0.04 4.32 4.32 1j1bB1 THR 802 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 1j1bB1 LYS 803 H -0.09 0.45 -0.28 -0.55 8.42 7.95 1j1bB1 LYS 803 HA -0.01 0.08 0.51 -0.75 4.32 4.14 1j1bB1 LYS 803 HB2 0.01 -0.14 0.07 -0.04 1.87 1.77 1j1bB1 LYS 803 HB3 -0.18 0.18 0.04 -0.04 1.79 1.79 1j1bB1 LYS 803 HG2 0.15 0.05 -0.06 -0.04 1.46 1.56 1j1bB1 LYS 803 HG3 0.05 -0.02 0.09 -0.04 1.46 1.53 1j1bB1 LYS 803 HD2 0.08 -0.06 0.02 -0.04 1.69 1.68 1j1bB1 LYS 803 HD3 0.26 0.01 0.01 -0.04 1.68 1.92 1j1bB1 LYS 803 HE2 0.13 0.05 -0.03 -0.04 2.99 3.11 1j1bB1 LYS 803 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1j1bB1 VAL 804 H -0.23 0.27 -0.46 -0.55 8.24 7.26 1j1bB1 VAL 804 HA -0.31 0.05 0.47 -0.75 4.13 3.58 1j1bB1 VAL 804 HB -0.49 0.19 0.17 -0.04 2.12 1.94 1j1bB1 VAL 804 HG13 -0.77 -0.03 -0.11 -0.04 0.97 0.03 1j1bB1 VAL 804 HG23 -0.76 -0.00 -0.09 -0.04 0.95 0.06 1j1bB1 PHE 805 H 0.01 0.17 -0.13 -0.55 8.34 7.84 1j1bB1 PHE 805 HA -0.01 0.18 0.81 -0.75 4.62 4.85 1j1bB1 PHE 805 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 1j1bB1 PHE 805 HB3 -0.02 -0.02 0.04 -0.04 3.06 3.02 1j1bB1 PHE 805 HD2 0.02 0.06 -0.09 -0.04 7.28 7.22 1j1bB1 PHE 805 HE2 0.05 0.02 0.01 -0.04 7.38 7.42 1j1bB1 PHE 805 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 1j1bB1 ARG 806 H 0.17 0.12 0.10 -0.55 8.46 8.30 1j1bB1 ARG 806 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1j1bB1 ARG 806 HB2 0.04 0.00 0.11 -0.04 1.90 2.02 1j1bB1 ARG 806 HB3 0.06 0.05 0.14 -0.04 1.80 2.01 1j1bB1 ARG 806 HG2 0.07 -0.02 0.02 -0.04 1.67 1.69 1j1bB1 ARG 806 HG3 0.04 0.04 -0.36 -0.04 1.67 1.35 1j1bB1 ARG 806 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1j1bB1 ARG 806 HD3 0.04 0.06 -0.00 -0.04 3.22 3.28 1j1bB1 PRO 807 HA 0.04 0.04 0.50 -0.51 4.44 4.51 1j1bB1 PRO 807 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 1j1bB1 PRO 807 HB3 0.02 0.02 0.13 -0.04 2.02 2.16 1j1bB1 PRO 807 HG2 0.02 0.01 0.09 -0.04 2.03 2.12 1j1bB1 PRO 807 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1j1bB1 PRO 807 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1j1bB1 PRO 807 HD3 0.03 0.18 0.19 -0.04 3.65 4.00 1j1bB1 ARG 808 H 0.02 0.12 0.17 -0.55 8.46 8.22 1j1bB1 ARG 808 HA 0.01 -0.04 0.29 -0.75 4.34 3.84 1j1bB1 ARG 808 HB2 0.01 0.51 0.24 -0.04 1.90 2.63 1j1bB1 ARG 808 HB3 0.01 -0.07 0.18 -0.04 1.80 1.88 1j1bB1 ARG 808 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 1j1bB1 ARG 808 HG3 0.01 -0.05 -0.22 -0.04 1.67 1.37 1j1bB1 ARG 808 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1j1bB1 ARG 808 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1j1bB1 THR 809 H 0.02 0.30 -0.22 -0.55 8.28 7.84 1j1bB1 THR 809 HA -0.04 0.08 0.43 -0.75 4.39 4.11 1j1bB1 THR 809 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1j1bB1 THR 809 HG23 -0.32 -0.01 -0.16 -0.04 1.22 0.69 1j1bB1 PRO 810 HA -0.01 0.15 0.42 -0.51 4.44 4.48 1j1bB1 PRO 810 HB2 0.05 -0.20 0.13 -0.04 2.28 2.22 1j1bB1 PRO 810 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 1j1bB1 PRO 810 HG2 0.10 0.00 0.13 -0.04 2.03 2.22 1j1bB1 PRO 810 HG3 0.02 0.10 0.15 -0.04 2.03 2.25 1j1bB1 PRO 810 HD2 -0.08 0.06 0.20 -0.04 3.68 3.82 1j1bB1 PRO 810 HD3 -0.02 0.27 0.30 -0.04 3.65 4.16 1j1bB1 PRO 811 HA -0.05 0.12 0.43 -0.51 4.44 4.44 1j1bB1 PRO 811 HB2 -0.01 -0.00 0.02 -0.04 2.28 2.25 1j1bB1 PRO 811 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1j1bB1 PRO 811 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 1j1bB1 PRO 811 HG3 -0.00 0.11 0.10 -0.04 2.03 2.19 1j1bB1 PRO 811 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 1j1bB1 PRO 811 HD3 -0.01 0.26 0.18 -0.04 3.65 4.04 1j1bB1 GLU 812 H -0.00 0.16 -0.24 -0.55 8.60 7.97 1j1bB1 GLU 812 HA 0.04 0.08 0.40 -0.75 4.29 4.06 1j1bB1 GLU 812 HB2 0.17 0.05 -0.02 -0.04 2.09 2.25 1j1bB1 GLU 812 HB3 0.20 -0.07 -0.13 -0.04 1.99 1.95 1j1bB1 GLU 812 HG2 0.05 0.11 -0.13 -0.04 2.34 2.32 1j1bB1 GLU 812 HG3 0.03 0.01 -0.05 -0.04 2.34 2.28 1j1bB1 ALA 813 H -0.20 0.26 -0.32 -0.55 8.40 7.59 1j1bB1 ALA 813 HA -1.34 0.03 0.41 -0.75 4.34 2.69 1j1bB1 ALA 813 HB3 -0.66 0.07 0.04 -0.04 1.41 0.81 1j1bB1 ILE 814 H -0.31 0.35 -0.23 -0.55 8.25 7.51 1j1bB1 ILE 814 HA -0.40 0.08 0.36 -0.75 4.18 3.46 1j1bB1 ILE 814 HB -0.09 0.10 0.07 -0.04 1.89 1.93 1j1bB1 ILE 814 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 1j1bB1 ILE 814 HG13 -0.24 0.08 -0.10 -0.04 1.21 0.90 1j1bB1 ILE 814 HG23 0.13 -0.01 -0.20 -0.04 0.93 0.81 1j1bB1 ILE 814 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.80 1j1bB1 ALA 815 H -0.20 0.45 -0.21 -0.55 8.40 7.90 1j1bB1 ALA 815 HA -0.19 0.04 0.40 -0.75 4.34 3.84 1j1bB1 ALA 815 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1j1bB1 LEU 816 H -0.43 0.56 -0.12 -0.55 8.37 7.83 1j1bB1 LEU 816 HA -0.58 0.01 0.37 -0.75 4.35 3.39 1j1bB1 LEU 816 HB2 -1.22 -0.08 0.11 -0.04 1.64 0.41 1j1bB1 LEU 816 HB3 -0.69 0.13 0.15 -0.04 1.64 1.18 1j1bB1 LEU 816 HG -0.29 0.02 -0.24 -0.04 1.64 1.09 1j1bB1 LEU 816 HD13 -0.36 -0.02 -0.00 -0.04 0.93 0.51 1j1bB1 LEU 816 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.53 1j1bB1 CYS 817 H -0.53 0.55 -0.22 -0.55 8.50 7.74 1j1bB1 CYS 817 HA -0.38 -0.03 0.37 -0.75 4.58 3.79 1j1bB1 CYS 817 HB2 -0.65 0.13 0.18 -0.04 2.97 2.59 1j1bB1 CYS 817 HB3 -0.96 0.00 -0.04 -0.04 2.97 1.93 1j1bB1 SER 818 H -0.77 0.49 -0.21 -0.55 8.46 7.43 1j1bB1 SER 818 HA -0.69 0.08 0.40 -0.75 4.49 3.52 1j1bB1 SER 818 HB2 -0.22 -0.04 0.10 -0.04 3.95 3.74 1j1bB1 SER 818 HB3 -1.10 0.01 0.13 -0.04 3.93 2.94 1j1bB1 ARG 819 H -0.26 0.41 -0.42 -0.55 8.46 7.63 1j1bB1 ARG 819 HA -0.04 0.13 0.63 -0.75 4.34 4.31 1j1bB1 ARG 819 HB2 -0.10 0.05 0.08 -0.04 1.90 1.89 1j1bB1 ARG 819 HB3 -0.02 -0.08 0.12 -0.04 1.80 1.78 1j1bB1 ARG 819 HG2 -0.08 0.16 -0.04 -0.04 1.67 1.66 1j1bB1 ARG 819 HG3 0.02 -0.10 -0.04 -0.04 1.67 1.51 1j1bB1 ARG 819 HD2 -0.00 0.07 -0.07 -0.04 3.22 3.18 1j1bB1 ARG 819 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1j1bB1 LEU 820 H -0.18 0.38 -0.25 -0.55 8.37 7.77 1j1bB1 LEU 820 HA 0.01 0.05 0.81 -0.75 4.35 4.47 1j1bB1 LEU 820 HB2 -0.14 0.08 0.16 -0.04 1.64 1.71 1j1bB1 LEU 820 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 1j1bB1 LEU 820 HG -0.14 0.23 -0.09 -0.04 1.64 1.60 1j1bB1 LEU 820 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.86 1j1bB1 LEU 820 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.69 1j1bB1 LEU 821 H -0.16 0.57 0.06 -0.55 8.37 8.29 1j1bB1 LEU 821 HA -0.38 0.07 0.65 -0.75 4.35 3.94 1j1bB1 LEU 821 HB2 0.06 0.07 0.17 -0.04 1.64 1.89 1j1bB1 LEU 821 HB3 -0.35 -0.03 0.06 -0.04 1.64 1.28 1j1bB1 LEU 821 HG -0.29 -0.00 0.01 -0.04 1.64 1.32 1j1bB1 LEU 821 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1j1bB1 LEU 821 HD23 -1.14 -0.02 -0.13 -0.04 0.89 -0.45 1j1bB1 GLU 822 H 0.33 0.38 -0.18 -0.55 8.60 8.58 1j1bB1 GLU 822 HA 0.17 0.18 0.80 -0.75 4.29 4.69 1j1bB1 GLU 822 HB2 0.17 0.04 -0.22 -0.04 2.09 2.04 1j1bB1 GLU 822 HB3 0.15 -0.15 -0.10 -0.04 1.99 1.85 1j1bB1 GLU 822 HG2 0.09 0.03 -0.62 -0.04 2.34 1.79 1j1bB1 GLU 822 HG3 0.08 0.11 -0.38 -0.04 2.34 2.12 1j1bB1 TYR 823 H 0.17 0.15 0.07 -0.55 8.29 8.13 1j1bB1 TYR 823 HA 0.04 0.07 0.38 -0.75 4.56 4.30 1j1bB1 TYR 823 HB2 0.07 -0.08 0.14 -0.04 3.06 3.14 1j1bB1 TYR 823 HB3 0.02 -0.01 -0.08 -0.04 2.98 2.88 1j1bB1 TYR 823 HD2 0.00 -0.05 -0.02 -0.04 7.15 7.05 1j1bB1 TYR 823 HE2 -0.04 0.13 -0.19 -0.04 6.85 6.70 1j1bB1 THR 824 H 0.20 0.05 -0.06 -0.55 8.28 7.92 1j1bB1 THR 824 HA 0.09 0.16 0.43 -0.75 4.39 4.31 1j1bB1 THR 824 HB 0.10 0.00 0.10 -0.04 4.32 4.48 1j1bB1 THR 824 HG23 0.05 -0.04 -0.11 -0.04 1.22 1.09 1j1bB1 PRO 825 HA 0.12 0.13 0.35 -0.51 4.44 4.53 1j1bB1 PRO 825 HB2 0.06 0.01 0.07 -0.04 2.28 2.38 1j1bB1 PRO 825 HB3 0.07 -0.09 0.06 -0.04 2.02 2.03 1j1bB1 PRO 825 HG2 0.05 0.18 0.06 -0.04 2.03 2.27 1j1bB1 PRO 825 HG3 0.04 0.00 0.11 -0.04 2.03 2.14 1j1bB1 PRO 825 HD2 0.05 0.05 0.09 -0.04 3.68 3.83 1j1bB1 PRO 825 HD3 0.06 0.37 0.29 -0.04 3.65 4.33 1j1bB1 THR 826 H 0.06 0.12 -0.15 -0.55 8.28 7.75 1j1bB1 THR 826 HA 0.05 0.09 0.42 -0.75 4.39 4.20 1j1bB1 THR 826 HB 0.03 0.04 0.06 -0.04 4.32 4.41 1j1bB1 THR 826 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1j1bB1 ALA 827 H 0.08 0.28 -0.56 -0.55 8.40 7.64 1j1bB1 ALA 827 HA 0.05 0.06 0.50 -0.75 4.34 4.20 1j1bB1 ALA 827 HB3 0.08 -0.00 0.02 -0.04 1.41 1.47 1j1bB1 ARG 828 H 0.10 0.24 -0.23 -0.55 8.46 8.01 1j1bB1 ARG 828 HA 0.07 0.21 0.46 -0.75 4.34 4.33 1j1bB1 ARG 828 HB2 0.13 -0.04 0.09 -0.04 1.90 2.03 1j1bB1 ARG 828 HB3 0.12 0.01 0.14 -0.04 1.80 2.04 1j1bB1 ARG 828 HG2 0.20 -0.07 -0.05 -0.04 1.67 1.71 1j1bB1 ARG 828 HG3 0.17 0.01 0.01 -0.04 1.67 1.81 1j1bB1 ARG 828 HD2 0.22 -0.09 0.11 -0.04 3.22 3.42 1j1bB1 ARG 828 HD3 0.34 0.06 0.11 -0.04 3.22 3.69 1j1bB1 LEU 829 H 0.02 0.41 0.25 -0.55 8.37 8.50 1j1bB1 LEU 829 HA 0.01 0.03 0.42 -0.75 4.35 4.05 1j1bB1 LEU 829 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.47 1j1bB1 LEU 829 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 1j1bB1 LEU 829 HG -0.01 0.17 0.05 -0.04 1.64 1.81 1j1bB1 LEU 829 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 1j1bB1 LEU 829 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1j1bB1 THR 830 H 0.01 0.04 0.17 -0.55 8.28 7.95 1j1bB1 THR 830 HA 0.08 0.20 0.60 -0.75 4.39 4.51 1j1bB1 THR 830 HB 0.07 0.02 0.14 -0.04 4.32 4.50 1j1bB1 THR 830 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 1j1bB1 PRO 831 HA -0.05 0.09 0.43 -0.51 4.44 4.40 1j1bB1 PRO 831 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1j1bB1 PRO 831 HB3 0.15 0.11 0.12 -0.04 2.02 2.35 1j1bB1 PRO 831 HG2 0.02 0.12 -0.17 -0.04 2.03 1.97 1j1bB1 PRO 831 HG3 0.16 0.03 -0.01 -0.04 2.03 2.16 1j1bB1 PRO 831 HD2 0.15 0.11 0.17 -0.04 3.68 4.08 1j1bB1 PRO 831 HD3 0.20 0.18 0.17 -0.04 3.65 4.16 1j1bB1 LEU 832 H 0.02 0.15 -0.13 -0.55 8.37 7.86 1j1bB1 LEU 832 HA 0.00 0.13 0.36 -0.75 4.35 4.09 1j1bB1 LEU 832 HB2 0.02 0.03 0.09 -0.04 1.64 1.73 1j1bB1 LEU 832 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1j1bB1 LEU 832 HG -0.08 -0.01 -0.09 -0.04 1.64 1.42 1j1bB1 LEU 832 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1j1bB1 LEU 832 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1j1bB1 GLU 833 H -0.02 0.03 -0.33 -0.55 8.60 7.73 1j1bB1 GLU 833 HA -0.01 0.09 0.37 -0.75 4.29 3.98 1j1bB1 GLU 833 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 1j1bB1 GLU 833 HB3 -0.00 0.05 -0.03 -0.04 1.99 1.96 1j1bB1 GLU 833 HG2 -0.00 0.05 0.01 -0.04 2.34 2.35 1j1bB1 GLU 833 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.25 1j1bB1 ALA 834 H -0.16 0.46 -0.29 -0.55 8.40 7.87 1j1bB1 ALA 834 HA -0.10 -0.01 0.38 -0.75 4.34 3.85 1j1bB1 ALA 834 HB3 -1.01 0.04 0.02 -0.04 1.41 0.41 1j1bB1 CYS 835 H -0.10 0.47 -0.20 -0.55 8.50 8.13 1j1bB1 CYS 835 HA -0.14 -0.01 0.34 -0.75 4.58 4.01 1j1bB1 CYS 835 HB2 -0.01 0.16 0.11 -0.04 2.97 3.19 1j1bB1 CYS 835 HB3 0.04 0.02 -0.03 -0.04 2.97 2.96 1j1bB1 ALA 836 H 0.08 0.24 -0.54 -0.55 8.40 7.64 1j1bB1 ALA 836 HA 0.17 0.14 0.48 -0.75 4.34 4.37 1j1bB1 ALA 836 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1j1bB1 HIS 837 H 0.34 0.47 -0.44 -0.55 8.41 8.24 1j1bB1 HIS 837 HA 0.05 0.02 0.41 -0.75 4.63 4.36 1j1bB1 HIS 837 HB2 0.05 0.13 0.18 -0.04 3.26 3.58 1j1bB1 HIS 837 HB3 0.11 -0.02 0.06 -0.04 3.20 3.31 1j1bB1 HIS 837 HD2 -0.05 0.08 -0.01 -0.04 6.97 6.95 1j1bB1 HIS 837 HE1 -0.09 0.03 0.08 -0.04 7.75 7.73 1j1bB1 SER 838 H -0.64 0.14 0.16 -0.55 8.46 7.57 1j1bB1 SER 838 HA 0.01 0.19 0.41 -0.75 4.49 4.34 1j1bB1 SER 838 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.95 1j1bB1 SER 838 HB3 -0.14 0.08 0.12 -0.04 3.93 3.95 1j1bB1 PHE 839 H 0.72 0.12 -0.35 -0.55 8.34 8.28 1j1bB1 PHE 839 HA -0.10 -0.02 0.35 -0.75 4.62 4.10 1j1bB1 PHE 839 HB2 -0.23 0.05 -0.18 -0.04 3.15 2.75 1j1bB1 PHE 839 HB3 -0.61 0.09 -0.07 -0.04 3.06 2.42 1j1bB1 PHE 839 HD2 -0.66 -0.03 -0.11 -0.04 7.28 6.45 1j1bB1 PHE 839 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.13 1j1bB1 PHE 839 HZ -0.14 0.01 -0.08 -0.04 7.32 7.07 1j1bB1 PHE 840 H 0.08 0.45 -0.46 -0.55 8.34 7.86 1j1bB1 PHE 840 HA -0.22 0.09 0.70 -0.75 4.62 4.44 1j1bB1 PHE 840 HB2 0.17 0.34 0.02 -0.04 3.15 3.64 1j1bB1 PHE 840 HB3 0.04 -0.04 0.13 -0.04 3.06 3.15 1j1bB1 PHE 840 HD2 0.10 0.09 -0.03 -0.04 7.28 7.40 1j1bB1 PHE 840 HE2 0.20 0.05 -0.08 -0.04 7.38 7.52 1j1bB1 PHE 840 HZ 0.52 -0.06 -0.24 -0.04 7.32 7.51 1j1bB1 ASP 841 H 0.03 0.42 -0.45 -0.55 8.40 7.84 1j1bB1 ASP 841 HA 0.06 0.14 0.31 -0.75 4.63 4.38 1j1bB1 ASP 841 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 1j1bB1 ASP 841 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 1j1bB1 GLU 842 H -0.07 0.17 -0.28 -0.55 8.60 7.87 1j1bB1 GLU 842 HA -0.04 0.04 0.36 -0.75 4.29 3.89 1j1bB1 GLU 842 HB2 -0.09 -0.02 0.07 -0.04 2.09 2.01 1j1bB1 GLU 842 HB3 -0.13 0.03 0.02 -0.04 1.99 1.87 1j1bB1 GLU 842 HG2 -0.09 0.06 -0.22 -0.04 2.34 2.05 1j1bB1 GLU 842 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.27 1j1bB1 LEU 843 H -0.03 0.29 -0.35 -0.55 8.37 7.73 1j1bB1 LEU 843 HA -0.05 0.03 0.41 -0.75 4.35 3.98 1j1bB1 LEU 843 HB2 -0.13 0.23 0.05 -0.04 1.64 1.76 1j1bB1 LEU 843 HB3 -0.26 -0.01 0.03 -0.04 1.64 1.37 1j1bB1 LEU 843 HG -0.04 -0.07 0.01 -0.04 1.64 1.50 1j1bB1 LEU 843 HD13 -0.28 0.02 -0.14 -0.04 0.93 0.48 1j1bB1 LEU 843 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.61 1j1bB1 ARG 844 H 0.06 0.35 -0.38 -0.55 8.46 7.93 1j1bB1 ARG 844 HA 0.23 0.12 0.59 -0.75 4.34 4.53 1j1bB1 ARG 844 HB2 0.05 0.09 0.10 -0.04 1.90 2.09 1j1bB1 ARG 844 HB3 -0.01 -0.10 0.12 -0.04 1.80 1.76 1j1bB1 ARG 844 HG2 0.09 0.04 -0.02 -0.04 1.67 1.74 1j1bB1 ARG 844 HG3 0.17 -0.02 -0.09 -0.04 1.67 1.69 1j1bB1 ARG 844 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1j1bB1 ARG 844 HD3 0.12 0.11 -0.06 -0.04 3.22 3.35 1j1bB1 ASP 845 H 0.03 0.33 -0.42 -0.55 8.40 7.78 1j1bB1 ASP 845 HA -0.03 0.06 0.55 -0.75 4.63 4.45 1j1bB1 ASP 845 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 1j1bB1 ASP 845 HB3 -0.04 0.07 0.15 -0.04 2.70 2.84 1j1bB1 PRO 846 HA -0.87 0.15 0.37 -0.51 4.44 3.59 1j1bB1 PRO 846 HB2 -0.26 0.02 0.02 -0.04 2.28 2.02 1j1bB1 PRO 846 HB3 -0.57 -0.02 0.13 -0.04 2.02 1.52 1j1bB1 PRO 846 HG2 -0.12 -0.01 0.08 -0.04 2.03 1.94 1j1bB1 PRO 846 HG3 -0.10 0.01 0.10 -0.04 2.03 2.00 1j1bB1 PRO 846 HD2 -0.08 0.03 0.25 -0.04 3.68 3.84 1j1bB1 PRO 846 HD3 -0.07 0.21 0.28 -0.04 3.65 4.02 1j1bB1 ASN 847 H -0.11 0.01 -0.33 -0.55 8.53 7.55 1j1bB1 ASN 847 HA -0.08 0.26 0.82 -0.75 4.76 5.00 1j1bB1 ASN 847 HB2 -0.06 -0.04 -0.02 -0.04 2.88 2.73 1j1bB1 ASN 847 HB3 -0.05 0.00 0.10 -0.04 2.79 2.81 1j1bB1 ASN 847 HD21 -0.06 -0.03 -0.11 -0.04 7.03 6.79 1j1bB1 ASN 847 HD22 -0.07 0.17 -0.16 -0.04 7.74 7.64 1j1bB1 VAL 848 H -0.07 0.36 -0.31 -0.55 8.24 7.68 1j1bB1 VAL 848 HA -0.06 -0.06 0.41 -0.75 4.13 3.67 1j1bB1 VAL 848 HB -0.04 0.07 0.16 -0.04 2.12 2.27 1j1bB1 VAL 848 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 1j1bB1 VAL 848 HG23 -0.08 -0.04 -0.06 -0.04 0.95 0.73 1j1bB1 LYS 849 H -0.06 0.17 0.21 -0.55 8.42 8.18 1j1bB1 LYS 849 HA -0.04 0.09 0.66 -0.75 4.32 4.28 1j1bB1 LYS 849 HB2 -0.04 -0.10 -0.05 -0.04 1.87 1.64 1j1bB1 LYS 849 HB3 -0.03 0.14 -0.08 -0.04 1.79 1.78 1j1bB1 LYS 849 HG2 -0.04 0.15 -0.73 -0.04 1.46 0.80 1j1bB1 LYS 849 HG3 -0.03 -0.08 -0.11 -0.04 1.46 1.19 1j1bB1 LYS 849 HD2 -0.01 0.07 -0.15 -0.04 1.69 1.55 1j1bB1 LYS 849 HD3 -0.02 -0.05 0.06 -0.04 1.68 1.63 1j1bB1 LYS 849 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1j1bB1 LYS 849 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1j1bB1 LEU 850 H -0.03 0.79 0.05 -0.55 8.37 8.63 1j1bB1 LEU 850 HA -0.13 0.07 0.44 -0.75 4.35 3.98 1j1bB1 LEU 850 HB2 0.01 -0.05 -0.08 -0.04 1.64 1.48 1j1bB1 LEU 850 HB3 0.04 -0.11 -0.00 -0.04 1.64 1.53 1j1bB1 LEU 850 HG -0.00 0.15 -0.47 -0.04 1.64 1.27 1j1bB1 LEU 850 HD13 0.08 0.01 -0.16 -0.04 0.93 0.81 1j1bB1 LEU 850 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.69 1j1bB1 PRO 851 HA -0.04 0.11 0.44 -0.51 4.44 4.44 1j1bB1 PRO 851 HB2 0.09 0.02 0.04 -0.04 2.28 2.39 1j1bB1 PRO 851 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1j1bB1 PRO 851 HG2 -0.18 0.01 0.09 -0.04 2.03 1.90 1j1bB1 PRO 851 HG3 -0.22 0.03 0.10 -0.04 2.03 1.89 1j1bB1 PRO 851 HD2 -0.08 0.10 0.17 -0.04 3.68 3.83 1j1bB1 PRO 851 HD3 -0.37 0.16 0.20 -0.04 3.65 3.60 1j1bB1 ASN 852 H 0.06 0.12 -0.32 -0.55 8.53 7.85 1j1bB1 ASN 852 HA 0.03 0.12 0.46 -0.75 4.76 4.62 1j1bB1 ASN 852 HB2 0.04 0.01 0.18 -0.04 2.88 3.07 1j1bB1 ASN 852 HB3 0.07 -0.00 0.08 -0.04 2.79 2.89 1j1bB1 ASN 852 HD21 0.06 0.32 0.09 -0.04 7.03 7.46 1j1bB1 ASN 852 HD22 0.06 -0.07 0.07 -0.04 7.74 7.76 1j1bB1 GLY 853 H 0.00 0.41 -0.99 -0.55 8.43 7.30 1j1bB1 GLY 853 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1j1bB1 GLY 853 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 1j1bB1 ARG 854 H 0.01 -0.03 -0.92 -0.55 8.46 6.98 1j1bB1 ARG 854 HA 0.01 0.06 0.45 -0.75 4.34 4.10 1j1bB1 ARG 854 HB2 0.02 0.01 0.03 -0.04 1.90 1.93 1j1bB1 ARG 854 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.75 1j1bB1 ARG 854 HG2 0.01 0.25 0.06 -0.04 1.67 1.94 1j1bB1 ARG 854 HG3 0.01 -0.08 0.10 -0.04 1.67 1.65 1j1bB1 ARG 854 HD2 0.03 0.15 -0.01 -0.04 3.22 3.34 1j1bB1 ARG 854 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.09 1j1bB1 ASP 855 H 0.00 0.04 0.15 -0.55 8.40 8.05 1j1bB1 ASP 855 HA -0.01 0.12 0.55 -0.75 4.63 4.54 1j1bB1 ASP 855 HB2 0.00 -0.11 0.16 -0.04 2.71 2.72 1j1bB1 ASP 855 HB3 0.00 0.22 -0.02 -0.04 2.70 2.86 1j1bB1 THR 856 H -0.02 0.16 0.15 -0.55 8.28 8.02 1j1bB1 THR 856 HA -0.03 0.07 0.41 -0.75 4.39 4.09 1j1bB1 THR 856 HB -0.08 0.06 0.05 -0.04 4.32 4.30 1j1bB1 THR 856 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1j1bB1 PRO 857 HA -0.03 0.06 0.49 -0.51 4.44 4.44 1j1bB1 PRO 857 HB2 -0.05 0.08 -0.03 -0.04 2.28 2.24 1j1bB1 PRO 857 HB3 -0.02 -0.07 0.07 -0.04 2.02 1.96 1j1bB1 PRO 857 HG2 0.02 0.05 -0.10 -0.04 2.03 1.95 1j1bB1 PRO 857 HG3 0.02 0.40 -0.05 -0.04 2.03 2.36 1j1bB1 PRO 857 HD2 -0.05 0.06 0.09 -0.04 3.68 3.73 1j1bB1 PRO 857 HD3 -0.01 0.12 0.18 -0.04 3.65 3.91 1j1bB1 ALA 858 H -0.07 0.06 0.12 -0.55 8.40 7.95 1j1bB1 ALA 858 HA -0.12 0.04 0.44 -0.75 4.34 3.95 1j1bB1 ALA 858 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.35 1j1bB1 LEU 859 H -0.42 0.02 0.24 -0.55 8.37 7.67 1j1bB1 LEU 859 HA -0.23 0.19 0.91 -0.75 4.35 4.46 1j1bB1 LEU 859 HB2 -1.70 0.05 0.01 -0.04 1.64 -0.05 1j1bB1 LEU 859 HB3 -0.80 0.00 0.04 -0.04 1.64 0.84 1j1bB1 LEU 859 HG -0.32 0.33 -0.41 -0.04 1.64 1.19 1j1bB1 LEU 859 HD13 -0.36 -0.01 -0.04 -0.04 0.93 0.48 1j1bB1 LEU 859 HD23 -0.19 0.00 -0.10 -0.04 0.89 0.56 1j1bB1 PHE 860 H -0.28 -0.05 0.14 -0.55 8.34 7.60 1j1bB1 PHE 860 HA 0.11 0.33 1.05 -0.75 4.62 5.35 1j1bB1 PHE 860 HB2 0.03 -0.00 0.09 -0.04 3.15 3.22 1j1bB1 PHE 860 HB3 0.16 0.07 0.20 -0.04 3.06 3.44 1j1bB1 PHE 860 HD2 0.11 0.10 0.00 -0.04 7.28 7.45 1j1bB1 PHE 860 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 1j1bB1 PHE 860 HZ 0.00 0.34 -0.01 -0.04 7.32 7.62 1j1bB1 ASN 861 H -0.14 0.05 -0.15 -0.55 8.53 7.74 1j1bB1 ASN 861 HA 0.05 0.23 0.60 -0.75 4.76 4.89 1j1bB1 ASN 861 HB2 -0.05 0.02 0.13 -0.04 2.88 2.94 1j1bB1 ASN 861 HB3 -0.03 0.02 0.07 -0.04 2.79 2.81 1j1bB1 ASN 861 HD21 -0.18 -0.02 -0.01 -0.04 7.03 6.78 1j1bB1 ASN 861 HD22 -0.11 0.04 0.03 -0.04 7.74 7.65 1j1bB1 PHE 862 H 0.28 0.52 -0.47 -0.55 8.34 8.12 1j1bB1 PHE 862 HA 0.05 -0.03 0.35 -0.75 4.62 4.23 1j1bB1 PHE 862 HB2 0.07 0.07 0.01 -0.04 3.15 3.26 1j1bB1 PHE 862 HB3 0.06 0.01 -0.13 -0.04 3.06 2.96 1j1bB1 PHE 862 HD2 0.11 0.03 -0.10 -0.04 7.28 7.28 1j1bB1 PHE 862 HE2 0.17 0.09 -0.03 -0.04 7.38 7.56 1j1bB1 PHE 862 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 1j1bB1 THR 863 H 0.19 0.04 0.16 -0.55 8.28 8.12 1j1bB1 THR 863 HA 0.10 0.28 0.80 -0.75 4.39 4.82 1j1bB1 THR 863 HB 0.10 -0.06 0.18 -0.04 4.32 4.49 1j1bB1 THR 863 HG23 0.05 0.06 0.01 -0.04 1.22 1.30 1j1bB1 THR 864 H 0.07 0.20 0.14 -0.55 8.28 8.15 1j1bB1 THR 864 HA 0.05 0.13 0.36 -0.75 4.39 4.17 1j1bB1 THR 864 HB 0.04 -0.03 0.13 -0.04 4.32 4.41 1j1bB1 THR 864 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1j1bB1 GLN 865 H 0.07 0.07 -0.10 -0.55 8.47 7.97 1j1bB1 GLN 865 HA -0.06 0.12 0.38 -0.75 4.36 4.05 1j1bB1 GLN 865 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 1j1bB1 GLN 865 HB3 0.15 -0.11 0.09 -0.04 2.02 2.12 1j1bB1 GLN 865 HG2 -0.13 0.04 -0.03 -0.04 2.40 2.25 1j1bB1 GLN 865 HG3 -0.32 0.04 -0.23 -0.04 2.39 1.85 1j1bB1 GLN 865 HE21 -0.78 0.12 -0.08 -0.04 6.97 6.18 1j1bB1 GLN 865 HE22 -1.51 -0.01 -0.23 -0.04 7.69 5.90 1j1bB1 GLU 866 H 0.18 -0.01 -0.23 -0.55 8.60 7.99 1j1bB1 GLU 866 HA 0.17 0.09 0.26 -0.75 4.29 4.06 1j1bB1 GLU 866 HB2 0.30 -0.09 0.12 -0.04 2.09 2.37 1j1bB1 GLU 866 HB3 0.33 0.10 0.03 -0.04 1.99 2.40 1j1bB1 GLU 866 HG2 0.37 0.03 -0.08 -0.04 2.34 2.62 1j1bB1 GLU 866 HG3 0.31 -0.00 -0.01 -0.04 2.34 2.59 1j1bB1 LEU 867 H 0.10 0.36 -0.43 -0.55 8.37 7.85 1j1bB1 LEU 867 HA 0.01 0.09 0.59 -0.75 4.35 4.29 1j1bB1 LEU 867 HB2 0.02 0.06 -0.01 -0.04 1.64 1.68 1j1bB1 LEU 867 HB3 -0.03 -0.08 0.00 -0.04 1.64 1.49 1j1bB1 LEU 867 HG 0.13 -0.02 -0.16 -0.04 1.64 1.55 1j1bB1 LEU 867 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 1j1bB1 LEU 867 HD23 -0.33 -0.00 -0.11 -0.04 0.89 0.41 1j1bB1 SER 868 H 0.00 0.46 -0.23 -0.55 8.46 8.15 1j1bB1 SER 868 HA -0.01 -0.04 0.31 -0.75 4.49 3.99 1j1bB1 SER 868 HB2 -0.05 -0.06 0.07 -0.04 3.95 3.87 1j1bB1 SER 868 HB3 -0.05 -0.03 0.18 -0.04 3.93 3.99 1j1bB1 SER 869 H -0.01 0.16 -0.33 -0.55 8.46 7.73 1j1bB1 SER 869 HA -0.01 0.06 0.38 -0.75 4.49 4.17 1j1bB1 SER 869 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1j1bB1 SER 869 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1j1bB1 ASN 870 H -0.02 0.59 -0.37 -0.55 8.53 8.19 1j1bB1 ASN 870 HA -0.01 0.09 0.47 -0.75 4.76 4.55 1j1bB1 ASN 870 HB2 -0.01 0.14 -0.28 -0.04 2.88 2.69 1j1bB1 ASN 870 HB3 -0.02 -0.09 0.04 -0.04 2.79 2.67 1j1bB1 ASN 870 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 1j1bB1 ASN 870 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1j1bB1 PRO 871 HA -0.03 0.04 0.40 -0.51 4.44 4.33 1j1bB1 PRO 871 HB2 -0.02 0.01 0.04 -0.04 2.28 2.28 1j1bB1 PRO 871 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1j1bB1 PRO 871 HG2 -0.01 0.01 0.05 -0.04 2.03 2.03 1j1bB1 PRO 871 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 1j1bB1 PRO 871 HD2 -0.01 0.06 0.12 -0.04 3.68 3.80 1j1bB1 PRO 871 HD3 -0.01 0.39 -0.00 -0.04 3.65 3.98 1j1bB1 PRO 872 HA -0.03 0.07 0.42 -0.51 4.44 4.39 1j1bB1 PRO 872 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.20 1j1bB1 PRO 872 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1j1bB1 PRO 872 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 1j1bB1 PRO 872 HG3 -0.02 0.03 0.02 -0.04 2.03 2.03 1j1bB1 PRO 872 HD2 -0.02 0.07 -0.29 -0.04 3.68 3.41 1j1bB1 PRO 872 HD3 -0.02 0.13 0.04 -0.04 3.65 3.76 1j1bB1 LEU 873 H -0.05 0.62 -0.36 -0.55 8.37 8.03 1j1bB1 LEU 873 HA -0.05 0.05 0.41 -0.75 4.35 4.01 1j1bB1 LEU 873 HB2 -0.08 0.22 0.06 -0.04 1.64 1.80 1j1bB1 LEU 873 HB3 -0.09 -0.03 -0.01 -0.04 1.64 1.47 1j1bB1 LEU 873 HG -0.03 0.01 -0.00 -0.04 1.64 1.57 1j1bB1 LEU 873 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 1j1bB1 LEU 873 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1j1bB1 ALA 874 H -0.08 0.57 -0.29 -0.55 8.40 8.05 1j1bB1 ALA 874 HA -0.19 -0.01 0.37 -0.75 4.34 3.76 1j1bB1 ALA 874 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1j1bB1 THR 875 H -0.05 0.43 -0.42 -0.55 8.28 7.69 1j1bB1 THR 875 HA -0.04 0.08 0.35 -0.75 4.39 4.02 1j1bB1 THR 875 HB -0.03 -0.04 0.09 -0.04 4.32 4.29 1j1bB1 THR 875 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.19 1j1bB1 ILE 876 H -0.05 0.37 -0.42 -0.55 8.25 7.60 1j1bB1 ILE 876 HA -0.03 0.13 0.78 -0.75 4.18 4.32 1j1bB1 ILE 876 HB -0.02 0.06 0.13 -0.04 1.89 2.02 1j1bB1 ILE 876 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.39 1j1bB1 ILE 876 HG13 -0.03 -0.07 -0.18 -0.04 1.21 0.89 1j1bB1 ILE 876 HG23 0.02 0.01 -0.14 -0.04 0.93 0.79 1j1bB1 ILE 876 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 1j1bB1 LEU 877 H -0.08 0.42 0.12 -0.55 8.37 8.28 1j1bB1 LEU 877 HA 0.10 0.07 0.28 -0.75 4.35 4.04 1j1bB1 LEU 877 HB2 -0.34 -0.07 0.03 -0.04 1.64 1.22 1j1bB1 LEU 877 HB3 -0.51 -0.02 -0.06 -0.04 1.64 1.01 1j1bB1 LEU 877 HG -0.13 0.08 -0.05 -0.04 1.64 1.51 1j1bB1 LEU 877 HD13 -0.54 -0.03 -0.16 -0.04 0.93 0.15 1j1bB1 LEU 877 HD23 0.08 0.02 -0.19 -0.04 0.89 0.75 1j1bB1 ILE 878 H -0.06 0.52 -0.18 -0.55 8.25 7.98 1j1bB1 ILE 878 HA -0.05 0.13 0.85 -0.75 4.18 4.35 1j1bB1 ILE 878 HB -0.04 0.03 0.10 -0.04 1.89 1.94 1j1bB1 ILE 878 HG12 0.25 0.07 -0.01 -0.04 1.49 1.76 1j1bB1 ILE 878 HG13 -0.02 -0.12 -0.02 -0.04 1.21 1.01 1j1bB1 ILE 878 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1j1bB1 ILE 878 HD13 0.06 -0.02 -0.01 -0.04 0.88 0.86 1j1bB1 PRO 879 HA -0.16 0.19 0.48 -0.51 4.44 4.44 1j1bB1 PRO 879 HB2 -0.21 -0.11 0.06 -0.04 2.28 1.99 1j1bB1 PRO 879 HB3 -0.22 0.11 0.13 -0.04 2.02 2.00 1j1bB1 PRO 879 HG2 -1.25 -0.17 0.05 -0.04 2.03 0.62 1j1bB1 PRO 879 HG3 -1.15 0.11 0.08 -0.04 2.03 1.03 1j1bB1 PRO 879 HD2 -1.03 -0.01 0.25 -0.04 3.68 2.85 1j1bB1 PRO 879 HD3 -0.68 0.44 0.12 -0.04 3.65 3.49 1j1bB1 PRO 880 HA -0.07 0.10 0.37 -0.51 4.44 4.32 1j1bB1 PRO 880 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 1j1bB1 PRO 880 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 1j1bB1 PRO 880 HG2 -0.02 0.01 0.12 -0.04 2.03 2.10 1j1bB1 PRO 880 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1j1bB1 PRO 880 HD2 -0.04 0.11 0.23 -0.04 3.68 3.94 1j1bB1 PRO 880 HD3 -0.07 0.27 0.24 -0.04 3.65 4.05 1j1bB1 HIS 881 H 0.05 0.18 -0.14 -0.55 8.41 7.96 1j1bB1 HIS 881 HA -0.04 0.01 0.38 -0.75 4.63 4.23 1j1bB1 HIS 881 HB2 -0.03 0.01 0.11 -0.04 3.26 3.31 1j1bB1 HIS 881 HB3 -0.05 -0.04 0.12 -0.04 3.20 3.19 1j1bB1 HIS 881 HD2 -0.12 0.01 0.01 -0.04 6.97 6.82 1j1bB1 HIS 881 HE1 0.11 0.02 -0.09 -0.04 7.75 7.75 1j1bB1 ALA 882 H -0.57 0.45 -0.51 -0.55 8.40 7.23 1j1bB1 ALA 882 HA -0.16 0.07 0.55 -0.75 4.34 4.04 1j1bB1 ALA 882 HB3 -0.41 0.03 0.06 -0.04 1.41 1.04 1j1bB1 ARG 883 H -0.11 0.57 -0.35 -0.55 8.46 8.01 1j1bB1 ARG 883 HA -0.03 0.16 0.78 -0.75 4.34 4.50 1j1bB1 ARG 883 HB2 -0.05 0.04 0.04 -0.04 1.90 1.89 1j1bB1 ARG 883 HB3 -0.03 -0.11 0.10 -0.04 1.80 1.72 1j1bB1 ARG 883 HG2 -0.05 -0.01 -0.19 -0.04 1.67 1.37 1j1bB1 ARG 883 HG3 -0.11 0.19 -0.28 -0.04 1.67 1.43 1j1bB1 ARG 883 HD2 -0.05 -0.08 -0.06 -0.04 3.22 2.99 1j1bB1 ARG 883 HD3 -0.04 -0.09 -0.06 -0.04 3.22 2.99 1j1bB1 ILE 884 H -0.02 0.26 -0.30 -0.55 8.25 7.64 1j1bB1 ILE 884 HA -0.00 -0.04 0.47 -0.75 4.18 3.85 1j1bB1 ILE 884 HB 0.02 0.18 0.09 -0.04 1.89 2.14 1j1bB1 ILE 884 HG12 0.01 -0.07 0.01 -0.04 1.49 1.39 1j1bB1 ILE 884 HG13 0.01 0.10 0.03 -0.04 1.21 1.30 1j1bB1 ILE 884 HG23 0.01 -0.04 -0.21 -0.04 0.93 0.66 1j1bB1 ILE 884 HD13 0.04 0.01 0.05 -0.04 0.88 0.94 1j1bB1 GLN 885 H 0.00 0.06 0.17 -0.55 8.47 8.16 1j1bB1 GLN 885 HA 0.00 0.13 0.38 -0.75 4.36 4.12 1j1bB1 GLN 885 HB2 0.00 -0.02 0.19 -0.04 2.15 2.28 1j1bB1 GLN 885 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 1j1bB1 GLN 885 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 1j1bB1 GLN 885 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 1j1bB1 GLN 885 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1j1bB1 GLN 885 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1j1bB1 ALA 886 H 0.01 0.04 -0.08 -0.55 8.40 7.82 1j1bB1 ALA 886 HA 0.01 -0.00 0.14 -0.75 4.34 3.73 1j1bB1 ALA 886 HB3 0.01 0.09 -0.10 -0.04 1.41 1.37