============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 -11.444 13.393 9.323 -99.200 -91.000 TRP 9 1.040 -3.166 12.197 -2.129 -99.200 -91.000 TRP6 9 1.020 -2.425 11.373 -0.002 -99.200 -91.000 HIS 17 0.900 0.460 12.169 3.053 -99.200 -91.000 TYR 42 0.840 13.468 5.423 -1.650 -99.200 -91.000 TYR 54 0.840 18.330 3.092 1.525 -99.200 -91.000 PHE 58 1.000 9.941 2.194 0.284 -99.200 -91.000 PHE 59 1.000 5.084 -6.295 5.382 -99.200 -91.000 PHE 60 1.000 10.178 -3.752 -0.718 -99.200 -91.000 TYR 61 0.840 1.625 -6.678 -0.805 -99.200 -91.000 TYR 88 0.840 -8.121 -2.936 -8.250 -99.200 -91.000 HIS 91 0.900 -2.983 -9.925 -2.534 -99.200 -91.000 PHE 93 1.000 -9.638 -9.986 -2.791 -99.200 -91.000 TYR 122 0.840 -11.336 1.454 -2.581 -99.200 -91.000 TYR 125 0.840 -17.392 -0.407 -6.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzdA2 GLY -4 HA2 0.01 -0.06 0.13 -0.51 4.01 3.59 2jzdA2 GLY -4 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2jzdA2 SER -3 H 0.02 0.08 0.05 -0.55 8.46 8.06 2jzdA2 SER -3 HA 0.03 0.02 0.27 -0.75 4.49 4.06 2jzdA2 SER -3 HB2 -0.03 0.08 -0.19 -0.04 3.95 3.77 2jzdA2 SER -3 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2jzdA2 HIS -2 H 0.12 0.11 -0.03 -0.55 8.41 8.07 2jzdA2 HIS -2 HA 0.02 0.18 0.76 -0.75 4.63 4.83 2jzdA2 HIS -2 HB2 0.03 -0.03 0.04 -0.04 3.26 3.26 2jzdA2 HIS -2 HB3 0.04 -0.05 -0.05 -0.04 3.20 3.09 2jzdA2 HIS -2 HD2 0.01 0.03 0.10 -0.04 6.97 7.06 2jzdA2 HIS -2 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 2jzdA2 MET -1 H 0.15 0.37 0.11 -0.55 8.47 8.55 2jzdA2 MET -1 HA 0.06 0.04 0.24 -0.75 4.52 4.10 2jzdA2 MET -1 HB2 0.03 -0.03 -0.08 -0.04 2.15 2.03 2jzdA2 MET -1 HB3 0.08 0.09 -0.11 -0.04 2.03 2.05 2jzdA2 MET -1 HG2 0.02 0.12 -0.45 -0.04 2.63 2.28 2jzdA2 MET -1 HG3 0.03 -0.02 -0.58 -0.04 2.56 1.96 2jzdA2 MET -1 HE3 0.05 0.01 -0.40 -0.04 2.10 1.71 2jzdA2 GLY 527 H -0.05 0.30 0.26 -0.55 8.43 8.39 2jzdA2 GLY 527 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 2jzdA2 GLY 527 HA3 -0.02 0.09 0.42 -0.51 4.01 3.99 2jzdA2 THR 528 H -0.02 0.11 0.15 -0.55 8.28 7.97 2jzdA2 THR 528 HA -0.18 0.19 0.57 -0.75 4.39 4.22 2jzdA2 THR 528 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 2jzdA2 THR 528 HG23 -0.25 -0.01 -0.04 -0.04 1.22 0.88 2jzdA2 VAL 529 H -0.39 0.45 0.42 -0.55 8.24 8.16 2jzdA2 VAL 529 HA -0.31 0.14 0.57 -0.75 4.13 3.78 2jzdA2 VAL 529 HB -1.09 -0.11 0.09 -0.04 2.12 0.97 2jzdA2 VAL 529 HG13 -0.56 0.08 -0.20 -0.04 0.97 0.25 2jzdA2 VAL 529 HG23 -1.98 0.03 -0.03 -0.04 0.95 -1.07 2jzdA2 SER 530 H -0.26 0.23 -0.04 -0.55 8.46 7.84 2jzdA2 SER 530 HA -0.14 0.23 0.54 -0.75 4.49 4.37 2jzdA2 SER 530 HB2 -0.09 -0.03 -0.28 -0.04 3.95 3.51 2jzdA2 SER 530 HB3 -0.03 0.03 0.01 -0.04 3.93 3.91 2jzdA2 TRP 531 H -0.10 0.14 -0.08 -0.55 7.97 7.38 2jzdA2 TRP 531 HA -0.02 0.13 0.63 -0.75 4.62 4.60 2jzdA2 TRP 531 HB2 -0.04 0.05 -0.03 -0.04 3.23 3.18 2jzdA2 TRP 531 HB3 -0.02 -0.10 0.13 -0.04 3.23 3.20 2jzdA2 TRP 531 HD1 -0.04 0.03 -0.21 -0.04 7.22 6.97 2jzdA2 TRP 531 HE1 -0.06 0.05 -0.05 -0.04 10.20 10.10 2jzdA2 TRP 531 HE3 -0.12 -0.05 -0.13 -0.04 7.59 7.24 2jzdA2 TRP 531 HZ2 -0.17 0.05 -0.05 -0.04 7.44 7.23 2jzdA2 TRP 531 HZ3 -0.54 0.06 -0.07 -0.04 7.13 6.54 2jzdA2 TRP 531 HH2 -0.76 0.09 -0.04 -0.04 7.19 6.44 2jzdA2 ASN 532 H 0.20 0.10 0.19 -0.55 8.53 8.47 2jzdA2 ASN 532 HA 0.10 0.27 0.81 -0.75 4.76 5.18 2jzdA2 ASN 532 HB2 0.06 -0.03 0.14 -0.04 2.88 3.01 2jzdA2 ASN 532 HB3 0.07 0.15 0.10 -0.04 2.79 3.06 2jzdA2 ASN 532 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2jzdA2 ASN 532 HD22 0.01 0.15 0.01 -0.04 7.74 7.87 2jzdA2 LEU 533 H 0.08 0.25 0.11 -0.55 8.37 8.26 2jzdA2 LEU 533 HA 0.11 0.12 0.24 -0.75 4.35 4.07 2jzdA2 LEU 533 HB2 0.07 0.03 0.14 -0.04 1.64 1.84 2jzdA2 LEU 533 HB3 0.07 0.02 0.07 -0.04 1.64 1.76 2jzdA2 LEU 533 HG 0.09 0.02 0.01 -0.04 1.64 1.72 2jzdA2 LEU 533 HD13 0.07 0.02 -0.01 -0.04 0.93 0.96 2jzdA2 LEU 533 HD23 0.12 0.01 -0.10 -0.04 0.89 0.88 2jzdA2 ARG 534 H 0.06 0.08 -0.17 -0.55 8.46 7.87 2jzdA2 ARG 534 HA 0.06 0.13 0.33 -0.75 4.34 4.10 2jzdA2 ARG 534 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 2jzdA2 ARG 534 HB3 0.02 0.09 0.05 -0.04 1.80 1.92 2jzdA2 ARG 534 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 2jzdA2 ARG 534 HG3 0.03 -0.05 0.05 -0.04 1.67 1.67 2jzdA2 ARG 534 HD2 0.02 0.05 0.00 -0.04 3.22 3.25 2jzdA2 ARG 534 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2jzdA2 GLU 535 H 0.03 0.02 -0.28 -0.55 8.60 7.83 2jzdA2 GLU 535 HA -0.09 0.10 0.46 -0.75 4.29 4.01 2jzdA2 GLU 535 HB2 -0.00 -0.17 0.19 -0.04 2.09 2.07 2jzdA2 GLU 535 HB3 -0.29 0.06 0.02 -0.04 1.99 1.74 2jzdA2 GLU 535 HG2 -0.12 0.00 0.03 -0.04 2.34 2.21 2jzdA2 GLU 535 HG3 -0.17 -0.01 0.05 -0.04 2.34 2.18 2jzdA2 MET 536 H 0.16 0.51 -0.10 -0.55 8.47 8.49 2jzdA2 MET 536 HA 0.33 0.02 0.23 -0.75 4.52 4.34 2jzdA2 MET 536 HB2 0.18 0.04 0.05 -0.04 2.15 2.38 2jzdA2 MET 536 HB3 0.20 0.06 -0.15 -0.04 2.03 2.10 2jzdA2 MET 536 HG2 0.41 0.03 -0.13 -0.04 2.63 2.90 2jzdA2 MET 536 HG3 0.41 -0.07 -0.15 -0.04 2.56 2.71 2jzdA2 MET 536 HE3 0.09 0.02 -0.35 -0.04 2.10 1.82 2jzdA2 LEU 537 H 0.12 0.55 -0.19 -0.55 8.37 8.30 2jzdA2 LEU 537 HA 0.12 0.07 0.53 -0.75 4.35 4.32 2jzdA2 LEU 537 HB2 0.12 0.06 0.14 -0.04 1.64 1.92 2jzdA2 LEU 537 HB3 0.15 0.01 -0.03 -0.04 1.64 1.73 2jzdA2 LEU 537 HG 0.19 -0.02 -0.01 -0.04 1.64 1.75 2jzdA2 LEU 537 HD13 0.22 -0.02 -0.07 -0.04 0.93 1.03 2jzdA2 LEU 537 HD23 0.34 0.01 -0.02 -0.04 0.89 1.17 2jzdA2 ALA 538 H 0.04 0.56 -0.03 -0.55 8.40 8.43 2jzdA2 ALA 538 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2jzdA2 ALA 538 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 2jzdA2 HIS 539 H 0.06 0.63 -0.24 -0.55 8.41 8.31 2jzdA2 HIS 539 HA -0.11 0.01 0.52 -0.75 4.63 4.30 2jzdA2 HIS 539 HB2 -0.25 0.03 0.00 -0.04 3.26 3.00 2jzdA2 HIS 539 HB3 0.08 0.12 0.06 -0.04 3.20 3.41 2jzdA2 HIS 539 HD2 0.20 0.05 -0.16 -0.04 6.97 7.01 2jzdA2 HIS 539 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 2jzdA2 ALA 540 H 0.13 0.56 -0.02 -0.55 8.40 8.52 2jzdA2 ALA 540 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 2jzdA2 ALA 540 HB3 -0.02 0.04 0.13 -0.04 1.41 1.53 2jzdA2 GLU 541 H -0.02 0.59 -0.16 -0.55 8.60 8.46 2jzdA2 GLU 541 HA -0.06 0.06 0.49 -0.75 4.29 4.03 2jzdA2 GLU 541 HB2 -0.02 0.04 0.18 -0.04 2.09 2.25 2jzdA2 GLU 541 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.93 2jzdA2 GLU 541 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 2jzdA2 GLU 541 HG3 0.03 0.05 -0.03 -0.04 2.34 2.35 2jzdA2 GLU 542 H -0.08 0.55 -0.00 -0.55 8.60 8.52 2jzdA2 GLU 542 HA -0.07 -0.01 0.26 -0.75 4.29 3.71 2jzdA2 GLU 542 HB2 -0.11 0.11 0.22 -0.04 2.09 2.27 2jzdA2 GLU 542 HB3 -0.21 -0.00 0.18 -0.04 1.99 1.91 2jzdA2 GLU 542 HG2 -0.12 -0.02 -0.04 -0.04 2.34 2.12 2jzdA2 GLU 542 HG3 -0.08 -0.00 0.07 -0.04 2.34 2.29 2jzdA2 THR 543 H -0.17 0.66 -0.03 -0.55 8.28 8.18 2jzdA2 THR 543 HA -0.10 0.03 0.41 -0.75 4.39 3.97 2jzdA2 THR 543 HB -0.07 -0.02 -0.00 -0.04 4.32 4.18 2jzdA2 THR 543 HG23 -0.50 -0.02 -0.01 -0.04 1.22 0.65 2jzdA2 ARG 544 H -0.07 0.25 -0.51 -0.55 8.46 7.57 2jzdA2 ARG 544 HA -0.07 0.09 0.40 -0.75 4.34 4.01 2jzdA2 ARG 544 HB2 -0.04 0.09 0.20 -0.04 1.90 2.11 2jzdA2 ARG 544 HB3 -0.04 -0.11 0.17 -0.04 1.80 1.77 2jzdA2 ARG 544 HG2 -0.05 0.16 -0.14 -0.04 1.67 1.61 2jzdA2 ARG 544 HG3 -0.04 -0.11 -0.00 -0.04 1.67 1.48 2jzdA2 ARG 544 HD2 -0.06 -0.06 0.08 -0.04 3.22 3.14 2jzdA2 ARG 544 HD3 -0.05 0.22 0.13 -0.04 3.22 3.48 2jzdA2 LYS 545 H -0.04 0.28 0.10 -0.55 8.42 8.20 2jzdA2 LYS 545 HA -0.02 0.21 0.81 -0.75 4.32 4.56 2jzdA2 LYS 545 HB2 0.04 -0.12 -0.14 -0.04 1.87 1.62 2jzdA2 LYS 545 HB3 0.03 0.10 -0.20 -0.04 1.79 1.67 2jzdA2 LYS 545 HG2 0.01 0.09 -0.15 -0.04 1.46 1.37 2jzdA2 LYS 545 HG3 -0.00 0.02 -0.64 -0.04 1.46 0.79 2jzdA2 LYS 545 HD2 0.12 -0.09 -0.19 -0.04 1.69 1.48 2jzdA2 LYS 545 HD3 0.08 0.03 -0.26 -0.04 1.68 1.49 2jzdA2 LYS 545 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 2jzdA2 LYS 545 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94 2jzdA2 LEU 546 H -0.02 0.57 0.25 -0.55 8.37 8.63 2jzdA2 LEU 546 HA -0.06 0.14 0.49 -0.75 4.35 4.16 2jzdA2 LEU 546 HB2 -0.04 0.01 0.01 -0.04 1.64 1.59 2jzdA2 LEU 546 HB3 -0.03 0.07 0.01 -0.04 1.64 1.65 2jzdA2 LEU 546 HG -0.01 -0.06 -0.34 -0.04 1.64 1.20 2jzdA2 LEU 546 HD13 0.02 0.02 -0.27 -0.04 0.93 0.66 2jzdA2 LEU 546 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.58 2jzdA2 MET 547 H -0.06 0.74 0.33 -0.55 8.47 8.94 2jzdA2 MET 547 HA 0.07 0.24 0.95 -0.75 4.52 5.03 2jzdA2 MET 547 HB2 -0.00 0.04 -0.00 -0.04 2.15 2.14 2jzdA2 MET 547 HB3 -0.04 -0.05 0.19 -0.04 2.03 2.09 2jzdA2 MET 547 HG2 0.19 -0.08 -0.16 -0.04 2.63 2.53 2jzdA2 MET 547 HG3 0.12 0.25 0.14 -0.04 2.56 3.03 2jzdA2 MET 547 HE3 0.14 -0.02 -0.21 -0.04 2.10 1.96 2jzdA2 PRO 548 HA 0.26 0.14 0.82 -0.51 4.44 5.14 2jzdA2 PRO 548 HB2 0.42 -0.06 -0.08 -0.04 2.28 2.52 2jzdA2 PRO 548 HB3 0.39 0.04 0.05 -0.04 2.02 2.45 2jzdA2 PRO 548 HG2 0.14 -0.03 0.03 -0.04 2.03 2.13 2jzdA2 PRO 548 HG3 0.07 0.05 -0.04 -0.04 2.03 2.07 2jzdA2 PRO 548 HD2 0.08 0.17 0.14 -0.04 3.68 4.03 2jzdA2 PRO 548 HD3 0.07 0.15 -0.20 -0.04 3.65 3.63 2jzdA2 ILE 549 H 0.09 0.67 0.32 -0.55 8.25 8.78 2jzdA2 ILE 549 HA 0.05 0.09 0.74 -0.75 4.18 4.31 2jzdA2 ILE 549 HB -0.09 -0.02 -0.07 -0.04 1.89 1.66 2jzdA2 ILE 549 HG12 -0.00 -0.03 -0.14 -0.04 1.49 1.28 2jzdA2 ILE 549 HG13 0.07 0.19 -0.32 -0.04 1.21 1.11 2jzdA2 ILE 549 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 2jzdA2 ILE 549 HD13 -0.12 0.00 -0.18 -0.04 0.88 0.54 2jzdA2 CYS 550 H -0.21 0.18 0.11 -0.55 8.50 8.03 2jzdA2 CYS 550 HA -1.23 0.23 0.64 -0.75 4.58 3.47 2jzdA2 CYS 550 HB2 -0.21 0.10 0.11 -0.04 2.97 2.94 2jzdA2 CYS 550 HB3 -0.15 -0.05 0.25 -0.04 2.97 2.98 2jzdA2 MET 551 H -0.27 0.66 0.39 -0.55 8.47 8.70 2jzdA2 MET 551 HA -0.08 0.06 0.28 -0.75 4.52 4.02 2jzdA2 MET 551 HB2 -0.19 0.02 0.02 -0.04 2.15 1.96 2jzdA2 MET 551 HB3 -0.01 0.01 0.06 -0.04 2.03 2.04 2jzdA2 MET 551 HG2 -0.07 0.00 -0.21 -0.04 2.63 2.30 2jzdA2 MET 551 HG3 -0.12 -0.05 -0.08 -0.04 2.56 2.27 2jzdA2 MET 551 HE3 -0.13 0.02 -0.26 -0.04 2.10 1.69 2jzdA2 ASP 552 H -0.16 0.06 -0.44 -0.55 8.40 7.32 2jzdA2 ASP 552 HA -0.08 0.12 0.54 -0.75 4.63 4.46 2jzdA2 ASP 552 HB2 -0.12 -0.06 0.12 -0.04 2.71 2.61 2jzdA2 ASP 552 HB3 -0.08 0.08 -0.01 -0.04 2.70 2.65 2jzdA2 VAL 553 H -0.10 0.46 -0.20 -0.55 8.24 7.86 2jzdA2 VAL 553 HA -0.05 0.12 0.49 -0.75 4.13 3.93 2jzdA2 VAL 553 HB -0.05 0.10 0.27 -0.04 2.12 2.40 2jzdA2 VAL 553 HG13 -0.02 -0.04 0.05 -0.04 0.97 0.92 2jzdA2 VAL 553 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 2jzdA2 ARG 554 H -0.05 0.47 0.24 -0.55 8.46 8.57 2jzdA2 ARG 554 HA -0.06 0.09 0.17 -0.75 4.34 3.78 2jzdA2 ARG 554 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 2jzdA2 ARG 554 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2jzdA2 ARG 554 HG2 -0.06 0.17 0.04 -0.04 1.67 1.78 2jzdA2 ARG 554 HG3 -0.05 0.01 0.06 -0.04 1.67 1.66 2jzdA2 ARG 554 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 2jzdA2 ARG 554 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.03 2jzdA2 ALA 555 H -0.03 0.07 -0.36 -0.55 8.40 7.54 2jzdA2 ALA 555 HA -0.01 0.12 0.41 -0.75 4.34 4.10 2jzdA2 ALA 555 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 2jzdA2 ILE 556 H -0.01 0.24 -0.08 -0.55 8.25 7.85 2jzdA2 ILE 556 HA 0.02 0.06 0.45 -0.75 4.18 3.95 2jzdA2 ILE 556 HB -0.00 0.15 0.16 -0.04 1.89 2.16 2jzdA2 ILE 556 HG12 0.03 0.01 0.04 -0.04 1.49 1.53 2jzdA2 ILE 556 HG13 0.01 -0.08 0.08 -0.04 1.21 1.17 2jzdA2 ILE 556 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.85 2jzdA2 ILE 556 HD13 0.02 0.01 0.07 -0.04 0.88 0.93 2jzdA2 MET 557 H -0.02 0.35 -0.17 -0.55 8.47 8.09 2jzdA2 MET 557 HA -0.02 0.00 0.28 -0.75 4.52 4.02 2jzdA2 MET 557 HB2 -0.06 0.11 0.07 -0.04 2.15 2.22 2jzdA2 MET 557 HB3 -0.11 0.02 -0.02 -0.04 2.03 1.88 2jzdA2 MET 557 HG2 -0.05 0.12 -0.16 -0.04 2.63 2.50 2jzdA2 MET 557 HG3 -0.11 0.13 -0.12 -0.04 2.56 2.42 2jzdA2 MET 557 HE3 -0.60 0.02 -0.03 -0.04 2.10 1.44 2jzdA2 ALA 558 H -0.02 0.57 -0.25 -0.55 8.40 8.15 2jzdA2 ALA 558 HA -0.02 0.03 0.30 -0.75 4.34 3.89 2jzdA2 ALA 558 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2jzdA2 THR 559 H 0.01 0.41 -0.44 -0.55 8.28 7.72 2jzdA2 THR 559 HA 0.02 0.09 0.66 -0.75 4.39 4.41 2jzdA2 THR 559 HB 0.03 0.11 0.17 -0.04 4.32 4.58 2jzdA2 THR 559 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.16 2jzdA2 ILE 560 H 0.03 0.36 0.01 -0.55 8.25 8.11 2jzdA2 ILE 560 HA 0.20 0.03 0.45 -0.75 4.18 4.11 2jzdA2 ILE 560 HB -0.02 0.05 0.14 -0.04 1.89 2.01 2jzdA2 ILE 560 HG12 -0.04 0.00 -0.03 -0.04 1.49 1.38 2jzdA2 ILE 560 HG13 0.02 0.07 -0.00 -0.04 1.21 1.26 2jzdA2 ILE 560 HG23 -0.34 0.02 -0.10 -0.04 0.93 0.47 2jzdA2 ILE 560 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.63 2jzdA2 GLN 561 H 0.01 0.67 -0.00 -0.55 8.47 8.61 2jzdA2 GLN 561 HA 0.06 0.27 0.13 -0.75 4.36 4.07 2jzdA2 GLN 561 HB2 -0.02 0.01 -0.03 -0.04 2.15 2.07 2jzdA2 GLN 561 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 2jzdA2 GLN 561 HG2 -0.08 0.07 -0.02 -0.04 2.40 2.34 2jzdA2 GLN 561 HG3 -0.09 -0.03 0.03 -0.04 2.39 2.26 2jzdA2 GLN 561 HE21 -0.06 0.07 -0.01 -0.04 6.97 6.92 2jzdA2 GLN 561 HE22 -0.09 -0.05 -0.03 -0.04 7.69 7.48 2jzdA2 ARG 562 H 0.03 0.09 -0.87 -0.55 8.46 7.16 2jzdA2 ARG 562 HA 0.01 0.03 0.58 -0.75 4.34 4.20 2jzdA2 ARG 562 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2jzdA2 ARG 562 HB3 0.02 0.09 0.23 -0.04 1.80 2.09 2jzdA2 ARG 562 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.60 2jzdA2 ARG 562 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2jzdA2 ARG 562 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2jzdA2 ARG 562 HD3 0.01 -0.04 0.06 -0.04 3.22 3.21 2jzdA2 LYS 563 H 0.02 0.47 -0.01 -0.55 8.42 8.34 2jzdA2 LYS 563 HA -0.13 0.01 0.25 -0.75 4.32 3.70 2jzdA2 LYS 563 HB2 -0.09 -0.00 0.14 -0.04 1.87 1.87 2jzdA2 LYS 563 HB3 -0.33 0.04 0.10 -0.04 1.79 1.55 2jzdA2 LYS 563 HG2 -0.21 -0.03 0.06 -0.04 1.46 1.24 2jzdA2 LYS 563 HG3 -0.21 -0.06 0.01 -0.04 1.46 1.16 2jzdA2 LYS 563 HD2 -1.80 0.04 -0.21 -0.04 1.69 -0.32 2jzdA2 LYS 563 HD3 -0.49 -0.01 0.03 -0.04 1.68 1.17 2jzdA2 LYS 563 HE2 -0.21 -0.03 -0.05 -0.04 2.99 2.67 2jzdA2 LYS 563 HE3 -0.34 0.01 -0.05 -0.04 2.99 2.57 2jzdA2 TYR 564 H 0.15 0.74 -0.20 -0.55 8.29 8.43 2jzdA2 TYR 564 HA 0.25 0.06 0.71 -0.75 4.56 4.83 2jzdA2 TYR 564 HB2 0.18 0.02 0.05 -0.04 3.06 3.26 2jzdA2 TYR 564 HB3 0.46 -0.03 0.01 -0.04 2.98 3.38 2jzdA2 TYR 564 HD2 -0.05 0.02 -0.01 -0.04 7.15 7.07 2jzdA2 TYR 564 HE2 0.11 -0.05 -0.05 -0.04 6.85 6.81 2jzdA2 LYS 565 H 0.16 0.24 -0.13 -0.55 8.42 8.13 2jzdA2 LYS 565 HA 0.07 0.20 0.87 -0.75 4.32 4.72 2jzdA2 LYS 565 HB2 0.05 0.25 0.14 -0.04 1.87 2.27 2jzdA2 LYS 565 HB3 0.05 -0.10 0.07 -0.04 1.79 1.77 2jzdA2 LYS 565 HG2 0.01 -0.07 0.02 -0.04 1.46 1.37 2jzdA2 LYS 565 HG3 0.01 0.03 0.18 -0.04 1.46 1.63 2jzdA2 LYS 565 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2jzdA2 LYS 565 HD3 -0.00 -0.09 0.02 -0.04 1.68 1.57 2jzdA2 LYS 565 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 2jzdA2 LYS 565 HE3 0.01 0.19 0.09 -0.04 2.99 3.24 2jzdA2 GLY 566 H 0.22 0.08 -0.03 -0.55 8.43 8.14 2jzdA2 GLY 566 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 2jzdA2 GLY 566 HA3 -0.14 -0.02 0.28 -0.51 4.01 3.62 2jzdA2 ILE 567 H -0.08 0.15 -0.98 -0.55 8.25 6.79 2jzdA2 ILE 567 HA -0.24 0.12 0.73 -0.75 4.18 4.04 2jzdA2 ILE 567 HB -0.20 -0.02 -0.11 -0.04 1.89 1.51 2jzdA2 ILE 567 HG12 0.04 -0.06 0.03 -0.04 1.49 1.46 2jzdA2 ILE 567 HG13 0.23 -0.04 -0.10 -0.04 1.21 1.25 2jzdA2 ILE 567 HG23 0.28 -0.04 -0.19 -0.04 0.93 0.94 2jzdA2 ILE 567 HD13 0.12 0.00 -0.39 -0.04 0.88 0.57 2jzdA2 LYS 568 H -0.05 0.20 0.09 -0.55 8.42 8.10 2jzdA2 LYS 568 HA -0.09 0.14 0.78 -0.75 4.32 4.40 2jzdA2 LYS 568 HB2 -0.06 0.04 -0.01 -0.04 1.87 1.80 2jzdA2 LYS 568 HB3 -0.06 0.04 -0.05 -0.04 1.79 1.68 2jzdA2 LYS 568 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.33 2jzdA2 LYS 568 HG3 -0.03 -0.00 -0.05 -0.04 1.46 1.34 2jzdA2 LYS 568 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 2jzdA2 LYS 568 HD3 -0.07 -0.03 0.04 -0.04 1.68 1.58 2jzdA2 LYS 568 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 2jzdA2 LYS 568 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 2jzdA2 ILE 569 H -0.17 0.14 0.09 -0.55 8.25 7.76 2jzdA2 ILE 569 HA -0.46 0.09 0.61 -0.75 4.18 3.66 2jzdA2 ILE 569 HB -0.28 -0.01 0.07 -0.04 1.89 1.63 2jzdA2 ILE 569 HG12 -0.27 0.05 0.01 -0.04 1.49 1.24 2jzdA2 ILE 569 HG13 -0.42 -0.03 -0.02 -0.04 1.21 0.70 2jzdA2 ILE 569 HG23 -0.73 -0.01 -0.11 -0.04 0.93 0.03 2jzdA2 ILE 569 HD13 -0.79 0.00 -0.18 -0.04 0.88 -0.13 2jzdA2 GLN 570 H -0.15 0.34 0.19 -0.55 8.47 8.31 2jzdA2 GLN 570 HA -0.07 0.06 0.45 -0.75 4.36 4.04 2jzdA2 GLN 570 HB2 -0.00 0.02 -0.06 -0.04 2.15 2.08 2jzdA2 GLN 570 HB3 -0.02 0.07 -0.23 -0.04 2.02 1.80 2jzdA2 GLN 570 HG2 0.10 -0.07 -0.12 -0.04 2.40 2.28 2jzdA2 GLN 570 HG3 0.06 0.02 -0.41 -0.04 2.39 2.01 2jzdA2 GLN 570 HE21 0.04 0.29 0.01 -0.04 6.97 7.27 2jzdA2 GLN 570 HE22 0.05 -0.08 -0.01 -0.04 7.69 7.61 2jzdA2 GLU 571 H -0.03 0.16 0.06 -0.55 8.60 8.24 2jzdA2 GLU 571 HA -0.07 0.22 0.81 -0.75 4.29 4.50 2jzdA2 GLU 571 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 2jzdA2 GLU 571 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 2jzdA2 GLU 571 HG2 -0.05 0.08 -0.02 -0.04 2.34 2.31 2jzdA2 GLU 571 HG3 -0.05 -0.04 -0.11 -0.04 2.34 2.10 2jzdA2 GLY 572 H -0.23 0.36 0.29 -0.55 8.43 8.30 2jzdA2 GLY 572 HA2 0.11 0.00 0.27 -0.51 4.01 3.88 2jzdA2 GLY 572 HA3 0.07 0.14 0.53 -0.51 4.01 4.25 2jzdA2 ILE 573 H 0.22 0.13 0.14 -0.55 8.25 8.19 2jzdA2 ILE 573 HA 0.33 0.17 0.72 -0.75 4.18 4.65 2jzdA2 ILE 573 HB 0.14 -0.03 0.12 -0.04 1.89 2.07 2jzdA2 ILE 573 HG12 0.33 -0.12 0.02 -0.04 1.49 1.68 2jzdA2 ILE 573 HG13 0.09 0.03 0.01 -0.04 1.21 1.29 2jzdA2 ILE 573 HG23 0.09 0.02 -0.17 -0.04 0.93 0.82 2jzdA2 ILE 573 HD13 0.02 0.03 -0.06 -0.04 0.88 0.82 2jzdA2 VAL 574 H 0.15 0.74 0.37 -0.55 8.24 8.96 2jzdA2 VAL 574 HA 0.15 0.11 0.80 -0.75 4.13 4.44 2jzdA2 VAL 574 HB 0.20 -0.03 0.05 -0.04 2.12 2.30 2jzdA2 VAL 574 HG13 0.35 -0.01 -0.15 -0.04 0.97 1.11 2jzdA2 VAL 574 HG23 0.32 0.03 -0.20 -0.04 0.95 1.06 2jzdA2 ASP 575 H 0.13 0.23 0.03 -0.55 8.40 8.25 2jzdA2 ASP 575 HA 0.05 0.18 0.88 -0.75 4.63 4.98 2jzdA2 ASP 575 HB2 0.06 0.00 -0.14 -0.04 2.71 2.58 2jzdA2 ASP 575 HB3 0.07 -0.00 0.15 -0.04 2.70 2.88 2jzdA2 TYR 576 H 0.11 0.59 -0.02 -0.55 8.29 8.42 2jzdA2 TYR 576 HA 0.06 0.04 0.30 -0.75 4.56 4.21 2jzdA2 TYR 576 HB2 0.09 0.16 0.08 -0.04 3.06 3.35 2jzdA2 TYR 576 HB3 0.14 -0.05 -0.02 -0.04 2.98 3.00 2jzdA2 TYR 576 HD2 0.16 0.02 -0.04 -0.04 7.15 7.24 2jzdA2 TYR 576 HE2 0.17 -0.07 -0.10 -0.04 6.85 6.81 2jzdA2 GLY 577 H -0.07 0.17 -0.03 -0.55 8.43 7.94 2jzdA2 GLY 577 HA2 -0.08 0.02 0.37 -0.51 4.01 3.81 2jzdA2 GLY 577 HA3 -0.04 0.08 0.41 -0.51 4.01 3.96 2jzdA2 VAL 578 H -0.35 0.67 -0.21 -0.55 8.24 7.80 2jzdA2 VAL 578 HA -0.30 0.21 0.54 -0.75 4.13 3.82 2jzdA2 VAL 578 HB -1.19 -0.03 -0.02 -0.04 2.12 0.84 2jzdA2 VAL 578 HG13 -0.98 0.01 -0.12 -0.04 0.97 -0.16 2jzdA2 VAL 578 HG23 -0.11 -0.00 -0.18 -0.04 0.95 0.62 2jzdA2 ARG 579 H -0.37 0.31 0.04 -0.55 8.46 7.89 2jzdA2 ARG 579 HA -0.13 0.22 1.04 -0.75 4.34 4.71 2jzdA2 ARG 579 HB2 -0.11 0.00 -0.02 -0.04 1.90 1.73 2jzdA2 ARG 579 HB3 -0.11 0.01 0.03 -0.04 1.80 1.68 2jzdA2 ARG 579 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 2jzdA2 ARG 579 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2jzdA2 ARG 579 HD2 -0.03 -0.00 -0.08 -0.04 3.22 3.06 2jzdA2 ARG 579 HD3 -0.04 0.03 -0.13 -0.04 3.22 3.04 2jzdA2 PHE 580 H 0.01 0.51 0.23 -0.55 8.34 8.54 2jzdA2 PHE 580 HA -0.15 0.35 0.96 -0.75 4.62 5.02 2jzdA2 PHE 580 HB2 -0.32 -0.03 0.02 -0.04 3.15 2.78 2jzdA2 PHE 580 HB3 -0.81 -0.07 0.04 -0.04 3.06 2.18 2jzdA2 PHE 580 HD2 -0.14 0.09 -0.06 -0.04 7.28 7.13 2jzdA2 PHE 580 HE2 -0.54 0.03 -0.04 -0.04 7.38 6.80 2jzdA2 PHE 580 HZ -0.51 -0.02 -0.06 -0.04 7.32 6.69 2jzdA2 PHE 581 H -0.03 0.44 0.18 -0.55 8.34 8.37 2jzdA2 PHE 581 HA -0.04 0.30 0.72 -0.75 4.62 4.84 2jzdA2 PHE 581 HB2 0.00 0.08 -0.18 -0.04 3.15 3.01 2jzdA2 PHE 581 HB3 0.03 -0.06 -0.02 -0.04 3.06 2.96 2jzdA2 PHE 581 HD2 0.09 -0.04 -0.24 -0.04 7.28 7.05 2jzdA2 PHE 581 HE2 0.06 -0.05 -0.12 -0.04 7.38 7.24 2jzdA2 PHE 581 HZ 0.06 -0.03 -0.09 -0.04 7.32 7.22 2jzdA2 PHE 582 H -0.24 0.43 0.24 -0.55 8.34 8.22 2jzdA2 PHE 582 HA -0.17 0.18 0.81 -0.75 4.62 4.68 2jzdA2 PHE 582 HB2 -0.18 0.28 0.35 -0.04 3.15 3.55 2jzdA2 PHE 582 HB3 -0.18 -0.09 0.04 -0.04 3.06 2.79 2jzdA2 PHE 582 HD2 -0.11 0.08 0.01 -0.04 7.28 7.22 2jzdA2 PHE 582 HE2 -0.14 0.01 -0.09 -0.04 7.38 7.12 2jzdA2 PHE 582 HZ -0.41 0.05 -0.10 -0.04 7.32 6.82 2jzdA2 TYR 583 H -0.27 0.60 0.51 -0.55 8.29 8.59 2jzdA2 TYR 583 HA -0.12 0.15 0.79 -0.75 4.56 4.62 2jzdA2 TYR 583 HB2 0.08 -0.03 0.09 -0.04 3.06 3.15 2jzdA2 TYR 583 HB3 0.01 0.10 -0.18 -0.04 2.98 2.87 2jzdA2 TYR 583 HD2 0.13 0.18 -0.22 -0.04 7.15 7.20 2jzdA2 TYR 583 HE2 0.13 0.04 -0.32 -0.04 6.85 6.66 2jzdA2 THR 584 H 0.24 0.24 0.17 -0.55 8.28 8.39 2jzdA2 THR 584 HA -0.05 0.05 0.81 -0.75 4.39 4.45 2jzdA2 THR 584 HB 0.00 -0.07 0.08 -0.04 4.32 4.29 2jzdA2 THR 584 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.06 2jzdA2 SER 585 H -0.08 0.13 0.17 -0.55 8.46 8.13 2jzdA2 SER 585 HA -0.48 0.12 0.28 -0.75 4.49 3.65 2jzdA2 SER 585 HB2 -0.26 0.30 -0.10 -0.04 3.95 3.85 2jzdA2 SER 585 HB3 -0.14 -0.14 0.08 -0.04 3.93 3.69 2jzdA2 LYS 586 H -0.05 -0.07 -0.15 -0.55 8.42 7.60 2jzdA2 LYS 586 HA -0.01 0.13 0.36 -0.75 4.32 4.04 2jzdA2 LYS 586 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 2jzdA2 LYS 586 HB3 0.01 0.05 0.02 -0.04 1.79 1.84 2jzdA2 LYS 586 HG2 -0.02 0.07 0.00 -0.04 1.46 1.48 2jzdA2 LYS 586 HG3 -0.03 -0.13 0.06 -0.04 1.46 1.32 2jzdA2 LYS 586 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 2jzdA2 LYS 586 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2jzdA2 LYS 586 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 2jzdA2 LYS 586 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 2jzdA2 GLU 587 H 0.06 -0.10 -0.30 -0.55 8.60 7.72 2jzdA2 GLU 587 HA 0.07 0.04 0.23 -0.75 4.29 3.88 2jzdA2 GLU 587 HB2 0.12 -0.13 0.06 -0.04 2.09 2.09 2jzdA2 GLU 587 HB3 0.19 0.07 -0.04 -0.04 1.99 2.16 2jzdA2 GLU 587 HG2 0.09 -0.00 -0.08 -0.04 2.34 2.31 2jzdA2 GLU 587 HG3 0.07 0.04 0.04 -0.04 2.34 2.44 2jzdA2 PRO 588 HA 0.06 0.16 0.41 -0.51 4.44 4.56 2jzdA2 PRO 588 HB2 0.01 -0.22 0.07 -0.04 2.28 2.10 2jzdA2 PRO 588 HB3 0.04 0.13 0.15 -0.04 2.02 2.30 2jzdA2 PRO 588 HG2 0.03 -0.04 0.12 -0.04 2.03 2.10 2jzdA2 PRO 588 HG3 0.04 0.12 0.11 -0.04 2.03 2.26 2jzdA2 PRO 588 HD2 0.05 0.05 0.16 -0.04 3.68 3.89 2jzdA2 PRO 588 HD3 0.05 0.18 0.19 -0.04 3.65 4.03 2jzdA2 VAL 589 H -0.12 0.24 0.21 -0.55 8.24 8.01 2jzdA2 VAL 589 HA -0.50 0.09 0.37 -0.75 4.13 3.34 2jzdA2 VAL 589 HB -0.31 0.00 0.11 -0.04 2.12 1.88 2jzdA2 VAL 589 HG13 -0.41 0.01 -0.02 -0.04 0.97 0.51 2jzdA2 VAL 589 HG23 -1.34 0.03 0.09 -0.04 0.95 -0.31 2jzdA2 ALA 590 H -0.04 0.07 -0.23 -0.55 8.40 7.66 2jzdA2 ALA 590 HA -0.03 0.13 0.34 -0.75 4.34 4.03 2jzdA2 ALA 590 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2jzdA2 SER 591 H -0.01 0.10 -0.16 -0.55 8.46 7.85 2jzdA2 SER 591 HA -0.01 0.07 0.36 -0.75 4.49 4.16 2jzdA2 SER 591 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 2jzdA2 SER 591 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 2jzdA2 ILE 592 H -0.04 0.64 -0.14 -0.55 8.25 8.16 2jzdA2 ILE 592 HA 0.01 0.02 0.39 -0.75 4.18 3.84 2jzdA2 ILE 592 HB -0.04 0.17 -0.13 -0.04 1.89 1.85 2jzdA2 ILE 592 HG12 0.10 -0.05 -0.04 -0.04 1.49 1.46 2jzdA2 ILE 592 HG13 0.08 0.05 -0.07 -0.04 1.21 1.22 2jzdA2 ILE 592 HG23 -0.32 0.02 -0.14 -0.04 0.93 0.44 2jzdA2 ILE 592 HD13 -0.15 -0.01 -0.04 -0.04 0.88 0.65 2jzdA2 ILE 593 H -0.11 0.58 -0.27 -0.55 8.25 7.90 2jzdA2 ILE 593 HA -0.10 0.01 0.58 -0.75 4.18 3.92 2jzdA2 ILE 593 HB -0.07 0.16 0.12 -0.04 1.89 2.06 2jzdA2 ILE 593 HG12 -0.10 -0.04 -0.03 -0.04 1.49 1.28 2jzdA2 ILE 593 HG13 -0.17 -0.04 -0.02 -0.04 1.21 0.94 2jzdA2 ILE 593 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.66 2jzdA2 ILE 593 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 2jzdA2 THR 594 H -0.04 0.60 0.03 -0.55 8.28 8.32 2jzdA2 THR 594 HA -0.03 0.03 0.42 -0.75 4.39 4.05 2jzdA2 THR 594 HB -0.01 0.09 0.20 -0.04 4.32 4.56 2jzdA2 THR 594 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 2jzdA2 LYS 595 H -0.04 0.53 -0.25 -0.55 8.42 8.11 2jzdA2 LYS 595 HA -0.06 0.02 0.46 -0.75 4.32 3.99 2jzdA2 LYS 595 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 2jzdA2 LYS 595 HB3 -0.14 -0.02 0.02 -0.04 1.79 1.61 2jzdA2 LYS 595 HG2 0.03 -0.01 0.00 -0.04 1.46 1.43 2jzdA2 LYS 595 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.36 2jzdA2 LYS 595 HD2 0.07 0.09 -0.09 -0.04 1.69 1.72 2jzdA2 LYS 595 HD3 0.17 -0.04 -0.04 -0.04 1.68 1.74 2jzdA2 LYS 595 HE2 0.08 -0.06 -0.07 -0.04 2.99 2.90 2jzdA2 LYS 595 HE3 0.08 0.00 -0.04 -0.04 2.99 2.99 2jzdA2 LEU 596 H -0.12 0.33 -0.18 -0.55 8.37 7.86 2jzdA2 LEU 596 HA -0.16 -0.00 0.38 -0.75 4.35 3.81 2jzdA2 LEU 596 HB2 -0.08 0.16 0.13 -0.04 1.64 1.81 2jzdA2 LEU 596 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.52 2jzdA2 LEU 596 HG -0.13 0.19 0.13 -0.04 1.64 1.79 2jzdA2 LEU 596 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.73 2jzdA2 LEU 596 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.59 2jzdA2 ASN 597 H -0.06 0.35 -0.39 -0.55 8.53 7.88 2jzdA2 ASN 597 HA -0.04 -0.00 0.45 -0.75 4.76 4.41 2jzdA2 ASN 597 HB2 -0.03 0.12 0.13 -0.04 2.88 3.05 2jzdA2 ASN 597 HB3 -0.03 0.00 -0.04 -0.04 2.79 2.68 2jzdA2 ASN 597 HD21 -0.05 0.44 -0.16 -0.04 7.03 7.22 2jzdA2 ASN 597 HD22 -0.03 0.02 -0.22 -0.04 7.74 7.46 2jzdA2 SER 598 H -0.05 0.58 -0.02 -0.55 8.46 8.43 2jzdA2 SER 598 HA -0.03 0.02 0.26 -0.75 4.49 3.99 2jzdA2 SER 598 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 2jzdA2 SER 598 HB3 -0.03 0.05 0.12 -0.04 3.93 4.02 2jzdA2 LEU 599 H -0.08 0.50 -0.08 -0.55 8.37 8.16 2jzdA2 LEU 599 HA -0.05 0.01 0.42 -0.75 4.35 3.97 2jzdA2 LEU 599 HB2 -0.12 0.04 0.08 -0.04 1.64 1.60 2jzdA2 LEU 599 HB3 -0.09 -0.04 -0.00 -0.04 1.64 1.47 2jzdA2 LEU 599 HG -0.13 0.11 0.06 -0.04 1.64 1.64 2jzdA2 LEU 599 HD13 -0.32 -0.04 -0.13 -0.04 0.93 0.40 2jzdA2 LEU 599 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2jzdA2 ASN 600 H -0.06 0.29 -0.38 -0.55 8.53 7.84 2jzdA2 ASN 600 HA -0.03 0.03 0.30 -0.75 4.76 4.30 2jzdA2 ASN 600 HB2 -0.03 0.18 -0.04 -0.04 2.88 2.95 2jzdA2 ASN 600 HB3 -0.02 0.05 0.04 -0.04 2.79 2.82 2jzdA2 ASN 600 HD21 -0.02 -0.03 0.06 -0.04 7.03 7.01 2jzdA2 ASN 600 HD22 -0.01 -0.06 0.08 -0.04 7.74 7.71 2jzdA2 GLU 601 H -0.05 0.03 -0.22 -0.55 8.60 7.81 2jzdA2 GLU 601 HA -0.02 0.20 0.70 -0.75 4.29 4.41 2jzdA2 GLU 601 HB2 -0.06 -0.12 -0.06 -0.04 2.09 1.81 2jzdA2 GLU 601 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 2jzdA2 GLU 601 HG2 -0.04 0.21 -0.23 -0.04 2.34 2.24 2jzdA2 GLU 601 HG3 -0.05 -0.10 -0.06 -0.04 2.34 2.09 2jzdA2 PRO 602 HA 0.01 0.19 0.61 -0.51 4.44 4.73 2jzdA2 PRO 602 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 2jzdA2 PRO 602 HB3 0.01 0.00 0.14 -0.04 2.02 2.14 2jzdA2 PRO 602 HG2 -0.00 0.01 0.18 -0.04 2.03 2.18 2jzdA2 PRO 602 HG3 0.00 0.04 0.13 -0.04 2.03 2.16 2jzdA2 PRO 602 HD2 -0.02 0.04 0.26 -0.04 3.68 3.93 2jzdA2 PRO 602 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 2jzdA2 LEU 603 H 0.02 0.60 0.24 -0.55 8.37 8.69 2jzdA2 LEU 603 HA 0.02 0.34 0.92 -0.75 4.35 4.87 2jzdA2 LEU 603 HB2 0.01 -0.12 -0.11 -0.04 1.64 1.37 2jzdA2 LEU 603 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 2jzdA2 LEU 603 HG -0.02 0.07 -0.70 -0.04 1.64 0.95 2jzdA2 LEU 603 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.63 2jzdA2 LEU 603 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.62 2jzdA2 VAL 604 H 0.06 0.51 0.14 -0.55 8.24 8.40 2jzdA2 VAL 604 HA 0.05 0.14 0.65 -0.75 4.13 4.21 2jzdA2 VAL 604 HB 0.22 0.09 -0.01 -0.04 2.12 2.38 2jzdA2 VAL 604 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 2jzdA2 VAL 604 HG23 0.27 -0.04 -0.09 -0.04 0.95 1.06 2jzdA2 THR 605 H 0.01 0.61 0.20 -0.55 8.28 8.56 2jzdA2 THR 605 HA 0.08 0.06 0.45 -0.75 4.39 4.23 2jzdA2 THR 605 HB 0.09 0.10 -0.12 -0.04 4.32 4.35 2jzdA2 THR 605 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 2jzdA2 MET 606 H 0.08 0.20 0.16 -0.55 8.47 8.37 2jzdA2 MET 606 HA -0.03 0.25 0.85 -0.75 4.52 4.84 2jzdA2 MET 606 HB2 0.10 -0.03 0.05 -0.04 2.15 2.23 2jzdA2 MET 606 HB3 0.08 -0.01 0.11 -0.04 2.03 2.17 2jzdA2 MET 606 HG2 0.03 0.15 -0.01 -0.04 2.63 2.76 2jzdA2 MET 606 HG3 0.07 -0.04 0.00 -0.04 2.56 2.55 2jzdA2 MET 606 HE3 0.08 -0.00 0.02 -0.04 2.10 2.15 2jzdA2 PRO 607 HA 0.04 0.12 0.17 -0.51 4.44 4.27 2jzdA2 PRO 607 HB2 0.14 0.01 -0.20 -0.04 2.28 2.19 2jzdA2 PRO 607 HB3 0.04 0.10 -0.04 -0.04 2.02 2.08 2jzdA2 PRO 607 HG2 0.08 -0.07 0.02 -0.04 2.03 2.02 2jzdA2 PRO 607 HG3 -0.34 0.03 -0.00 -0.04 2.03 1.68 2jzdA2 PRO 607 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 2jzdA2 PRO 607 HD3 -0.15 0.22 0.14 -0.04 3.65 3.82 2jzdA2 ILE 608 H 0.03 0.15 0.06 -0.55 8.25 7.94 2jzdA2 ILE 608 HA 0.15 0.11 0.43 -0.75 4.18 4.12 2jzdA2 ILE 608 HB -0.14 -0.03 0.07 -0.04 1.89 1.75 2jzdA2 ILE 608 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 2jzdA2 ILE 608 HG13 -0.10 0.07 -0.07 -0.04 1.21 1.06 2jzdA2 ILE 608 HG23 -0.48 0.00 -0.18 -0.04 0.93 0.23 2jzdA2 ILE 608 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 2jzdA2 GLY 609 H -0.11 0.13 -0.02 -0.55 8.43 7.88 2jzdA2 GLY 609 HA2 -0.53 0.15 0.69 -0.51 4.01 3.81 2jzdA2 GLY 609 HA3 -0.57 0.05 0.36 -0.51 4.01 3.33 2jzdA2 TYR 610 H 0.19 0.36 -0.27 -0.55 8.29 8.03 2jzdA2 TYR 610 HA 0.24 0.18 0.14 -0.75 4.56 4.38 2jzdA2 TYR 610 HB2 0.14 0.04 -0.23 -0.04 3.06 2.97 2jzdA2 TYR 610 HB3 0.10 0.11 -0.09 -0.04 2.98 3.06 2jzdA2 TYR 610 HD2 0.11 0.13 -0.22 -0.04 7.15 7.13 2jzdA2 TYR 610 HE2 0.07 -0.05 0.01 -0.04 6.85 6.83 2jzdA2 VAL 611 H -1.20 0.19 0.04 -0.55 8.24 6.72 2jzdA2 VAL 611 HA -0.23 0.13 0.35 -0.75 4.13 3.62 2jzdA2 VAL 611 HB -0.20 0.06 -0.00 -0.04 2.12 1.95 2jzdA2 VAL 611 HG13 -0.83 0.01 0.07 -0.04 0.97 0.19 2jzdA2 VAL 611 HG23 -0.20 -0.00 0.05 -0.04 0.95 0.76 2jzdA2 THR 612 H 0.01 0.11 -0.22 -0.55 8.28 7.63 2jzdA2 THR 612 HA -0.03 0.04 0.41 -0.75 4.39 4.06 2jzdA2 THR 612 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 2jzdA2 THR 612 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 2jzdA2 HIS 613 H 0.16 0.16 -0.03 -0.55 8.41 8.16 2jzdA2 HIS 613 HA 0.00 0.22 0.58 -0.75 4.63 4.68 2jzdA2 HIS 613 HB2 -0.18 -0.13 0.22 -0.04 3.26 3.13 2jzdA2 HIS 613 HB3 -0.30 -0.05 0.16 -0.04 3.20 2.97 2jzdA2 HIS 613 HD2 -0.10 -0.03 0.06 -0.04 6.97 6.85 2jzdA2 HIS 613 HE1 -0.01 -0.08 -0.14 -0.04 7.75 7.47 2jzdA2 GLY 614 H 0.06 0.39 -0.69 -0.55 8.43 7.64 2jzdA2 GLY 614 HA2 0.06 0.02 0.23 -0.51 4.01 3.81 2jzdA2 GLY 614 HA3 0.11 0.04 0.39 -0.51 4.01 4.04 2jzdA2 PHE 615 H 0.31 0.30 -0.63 -0.55 8.34 7.77 2jzdA2 PHE 615 HA 0.08 0.09 0.47 -0.75 4.62 4.50 2jzdA2 PHE 615 HB2 0.18 -0.11 -0.65 -0.04 3.15 2.53 2jzdA2 PHE 615 HB3 0.17 0.10 -0.29 -0.04 3.06 3.00 2jzdA2 PHE 615 HD2 0.07 0.15 -0.31 -0.04 7.28 7.15 2jzdA2 PHE 615 HE2 0.02 0.05 -0.03 -0.04 7.38 7.37 2jzdA2 PHE 615 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2jzdA2 ASN 616 H 0.01 0.12 0.11 -0.55 8.53 8.23 2jzdA2 ASN 616 HA 0.25 0.21 0.70 -0.75 4.76 5.16 2jzdA2 ASN 616 HB2 0.02 -0.05 0.17 -0.04 2.88 2.98 2jzdA2 ASN 616 HB3 0.01 0.16 0.10 -0.04 2.79 3.03 2jzdA2 ASN 616 HD21 -0.17 0.01 0.04 -0.04 7.03 6.86 2jzdA2 ASN 616 HD22 -0.18 0.15 0.04 -0.04 7.74 7.71 2jzdA2 LEU 617 H 0.18 0.21 0.16 -0.55 8.37 8.37 2jzdA2 LEU 617 HA -0.30 0.10 0.27 -0.75 4.35 3.67 2jzdA2 LEU 617 HB2 0.05 0.02 0.13 -0.04 1.64 1.80 2jzdA2 LEU 617 HB3 0.18 0.02 0.11 -0.04 1.64 1.91 2jzdA2 LEU 617 HG 0.33 0.04 -0.07 -0.04 1.64 1.90 2jzdA2 LEU 617 HD13 -0.54 -0.00 0.06 -0.04 0.93 0.41 2jzdA2 LEU 617 HD23 0.13 0.03 0.04 -0.04 0.89 1.04 2jzdA2 GLU 618 H -0.20 0.02 -0.11 -0.55 8.60 7.76 2jzdA2 GLU 618 HA -0.19 0.16 0.63 -0.75 4.29 4.14 2jzdA2 GLU 618 HB2 -1.52 0.05 0.10 -0.04 2.09 0.68 2jzdA2 GLU 618 HB3 -0.47 -0.07 0.12 -0.04 1.99 1.52 2jzdA2 GLU 618 HG2 -0.22 0.04 -0.13 -0.04 2.34 1.99 2jzdA2 GLU 618 HG3 -0.38 0.09 0.02 -0.04 2.34 2.02 2jzdA2 GLU 619 H -0.14 0.03 -0.12 -0.55 8.60 7.82 2jzdA2 GLU 619 HA -0.11 0.10 0.34 -0.75 4.29 3.86 2jzdA2 GLU 619 HB2 -0.28 -0.14 0.13 -0.04 2.09 1.76 2jzdA2 GLU 619 HB3 -0.73 0.07 0.00 -0.04 1.99 1.29 2jzdA2 GLU 619 HG2 -0.21 -0.04 0.04 -0.04 2.34 2.09 2jzdA2 GLU 619 HG3 -0.37 0.02 0.05 -0.04 2.34 2.00 2jzdA2 ALA 620 H 0.17 0.50 -0.28 -0.55 8.40 8.25 2jzdA2 ALA 620 HA 0.33 0.13 0.56 -0.75 4.34 4.61 2jzdA2 ALA 620 HB3 0.24 -0.02 0.04 -0.04 1.41 1.63 2jzdA2 ALA 621 H -0.02 0.39 -0.20 -0.55 8.40 8.03 2jzdA2 ALA 621 HA -0.45 -0.01 0.48 -0.75 4.34 3.60 2jzdA2 ALA 621 HB3 -0.58 0.03 0.12 -0.04 1.41 0.94 2jzdA2 ARG 622 H -0.07 0.50 -0.07 -0.55 8.46 8.27 2jzdA2 ARG 622 HA -0.05 0.13 0.36 -0.75 4.34 4.02 2jzdA2 ARG 622 HB2 -0.04 -0.03 0.11 -0.04 1.90 1.90 2jzdA2 ARG 622 HB3 -0.04 0.01 0.05 -0.04 1.80 1.79 2jzdA2 ARG 622 HG2 -0.06 0.16 -0.01 -0.04 1.67 1.72 2jzdA2 ARG 622 HG3 -0.09 0.08 -0.10 -0.04 1.67 1.52 2jzdA2 ARG 622 HD2 -0.09 -0.01 -0.06 -0.04 3.22 3.02 2jzdA2 ARG 622 HD3 -0.09 -0.11 -0.07 -0.04 3.22 2.91 2jzdA2 CYS 623 H 0.08 0.61 -0.13 -0.55 8.50 8.52 2jzdA2 CYS 623 HA 0.05 0.05 0.51 -0.75 4.58 4.44 2jzdA2 CYS 623 HB2 0.28 0.21 0.18 -0.04 2.97 3.60 2jzdA2 CYS 623 HB3 0.06 -0.07 0.00 -0.04 2.97 2.93 2jzdA2 MET 624 H 0.05 0.47 -0.20 -0.55 8.47 8.23 2jzdA2 MET 624 HA 0.02 -0.02 0.55 -0.75 4.52 4.32 2jzdA2 MET 624 HB2 0.09 0.09 0.21 -0.04 2.15 2.51 2jzdA2 MET 624 HB3 0.07 0.01 0.03 -0.04 2.03 2.10 2jzdA2 MET 624 HG2 0.10 -0.02 0.05 -0.04 2.63 2.72 2jzdA2 MET 624 HG3 0.17 -0.08 -0.03 -0.04 2.56 2.57 2jzdA2 MET 624 HE3 0.02 -0.09 -0.11 -0.04 2.10 1.88 2jzdA2 ARG 625 H -0.02 0.46 -0.16 -0.55 8.46 8.19 2jzdA2 ARG 625 HA -0.01 0.06 0.56 -0.75 4.34 4.19 2jzdA2 ARG 625 HB2 -0.03 0.13 0.16 -0.04 1.90 2.12 2jzdA2 ARG 625 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.79 2jzdA2 ARG 625 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 2jzdA2 ARG 625 HG3 -0.06 0.04 0.05 -0.04 1.67 1.65 2jzdA2 ARG 625 HD2 -0.06 0.09 0.07 -0.04 3.22 3.29 2jzdA2 ARG 625 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.18 2jzdA2 SER 626 H -0.00 0.21 -0.50 -0.55 8.46 7.62 2jzdA2 SER 626 HA -0.01 0.02 0.48 -0.75 4.49 4.23 2jzdA2 SER 626 HB2 0.01 -0.03 0.17 -0.04 3.95 4.05 2jzdA2 SER 626 HB3 -0.00 0.04 0.06 -0.04 3.93 3.98 2jzdA2 LEU 627 H -0.01 0.29 -0.37 -0.55 8.37 7.73 2jzdA2 LEU 627 HA -0.03 -0.05 0.42 -0.75 4.35 3.95 2jzdA2 LEU 627 HB2 -0.02 -0.11 0.11 -0.04 1.64 1.58 2jzdA2 LEU 627 HB3 -0.01 0.22 0.12 -0.04 1.64 1.94 2jzdA2 LEU 627 HG -0.02 -0.11 -0.04 -0.04 1.64 1.43 2jzdA2 LEU 627 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.76 2jzdA2 LEU 627 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 2jzdA2 LYS 628 H -0.02 0.06 0.10 -0.55 8.42 8.00 2jzdA2 LYS 628 HA -0.01 0.19 0.68 -0.75 4.32 4.42 2jzdA2 LYS 628 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2jzdA2 LYS 628 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 2jzdA2 LYS 628 HG2 -0.02 0.08 -0.09 -0.04 1.46 1.40 2jzdA2 LYS 628 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.31 2jzdA2 LYS 628 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 2jzdA2 LYS 628 HD3 -0.01 0.30 -0.46 -0.04 1.68 1.46 2jzdA2 LYS 628 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jzdA2 LYS 628 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 2jzdA2 ALA 629 H -0.02 0.20 -0.06 -0.55 8.40 7.98 2jzdA2 ALA 629 HA -0.02 0.23 0.71 -0.75 4.34 4.51 2jzdA2 ALA 629 HB3 -0.03 0.04 -0.08 -0.04 1.41 1.29 2jzdA2 PRO 630 HA 0.01 0.09 0.12 -0.51 4.44 4.14 2jzdA2 PRO 630 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2jzdA2 PRO 630 HB3 0.01 0.06 -0.04 -0.04 2.02 2.00 2jzdA2 PRO 630 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 2jzdA2 PRO 630 HG3 0.00 0.06 0.00 -0.04 2.03 2.06 2jzdA2 PRO 630 HD2 -0.01 0.22 -0.37 -0.04 3.68 3.47 2jzdA2 PRO 630 HD3 -0.01 0.18 0.05 -0.04 3.65 3.83 2jzdA2 ALA 631 H 0.00 0.34 0.27 -0.55 8.40 8.46 2jzdA2 ALA 631 HA 0.01 0.08 0.53 -0.75 4.34 4.21 2jzdA2 ALA 631 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.25 2jzdA2 VAL 632 H 0.02 0.70 0.23 -0.55 8.24 8.64 2jzdA2 VAL 632 HA -0.10 0.15 0.88 -0.75 4.13 4.30 2jzdA2 VAL 632 HB 0.00 0.02 0.29 -0.04 2.12 2.39 2jzdA2 VAL 632 HG13 -0.60 -0.01 -0.13 -0.04 0.97 0.19 2jzdA2 VAL 632 HG23 0.02 0.00 0.10 -0.04 0.95 1.04 2jzdA2 VAL 633 H -0.15 0.41 -0.03 -0.55 8.24 7.91 2jzdA2 VAL 633 HA -0.09 0.35 0.73 -0.75 4.13 4.36 2jzdA2 VAL 633 HB -0.12 -0.13 -0.07 -0.04 2.12 1.76 2jzdA2 VAL 633 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.60 2jzdA2 VAL 633 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2jzdA2 SER 634 H -0.15 0.52 0.30 -0.55 8.46 8.59 2jzdA2 SER 634 HA -0.34 0.15 0.77 -0.75 4.49 4.31 2jzdA2 SER 634 HB2 -0.32 0.01 -0.16 -0.04 3.95 3.44 2jzdA2 SER 634 HB3 -0.08 -0.02 -0.09 -0.04 3.93 3.70 2jzdA2 VAL 635 H -0.23 0.50 0.27 -0.55 8.24 8.22 2jzdA2 VAL 635 HA -0.13 0.16 0.83 -0.75 4.13 4.23 2jzdA2 VAL 635 HB -0.10 -0.16 0.20 -0.04 2.12 2.02 2jzdA2 VAL 635 HG13 -0.35 0.03 -0.10 -0.04 0.97 0.51 2jzdA2 VAL 635 HG23 -0.12 0.02 -0.02 -0.04 0.95 0.79 2jzdA2 SER 636 H -0.01 0.09 0.15 -0.55 8.46 8.15 2jzdA2 SER 636 HA 0.02 0.29 0.80 -0.75 4.49 4.85 2jzdA2 SER 636 HB2 0.04 -0.02 0.11 -0.04 3.95 4.03 2jzdA2 SER 636 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 2jzdA2 SER 637 H -0.03 0.07 -0.06 -0.55 8.46 7.89 2jzdA2 SER 637 HA 0.01 0.33 0.87 -0.75 4.49 4.95 2jzdA2 SER 637 HB2 0.00 -0.15 -0.02 -0.04 3.95 3.75 2jzdA2 SER 637 HB3 0.01 0.19 -0.01 -0.04 3.93 4.08 2jzdA2 PRO 638 HA -0.03 0.08 0.10 -0.51 4.44 4.08 2jzdA2 PRO 638 HB2 -0.00 0.08 0.06 -0.04 2.28 2.37 2jzdA2 PRO 638 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 2jzdA2 PRO 638 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 2jzdA2 PRO 638 HG3 0.01 0.13 0.09 -0.04 2.03 2.23 2jzdA2 PRO 638 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 2jzdA2 PRO 638 HD3 0.01 0.27 0.23 -0.04 3.65 4.13 2jzdA2 ASP 639 H -0.01 0.14 -0.20 -0.55 8.40 7.78 2jzdA2 ASP 639 HA -0.02 0.18 0.70 -0.75 4.63 4.73 2jzdA2 ASP 639 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 2jzdA2 ASP 639 HB3 -0.00 -0.01 0.05 -0.04 2.70 2.70 2jzdA2 ALA 640 H -0.02 0.19 -0.19 -0.55 8.40 7.83 2jzdA2 ALA 640 HA -0.02 0.09 0.37 -0.75 4.34 4.03 2jzdA2 ALA 640 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 2jzdA2 VAL 641 H -0.06 0.33 -0.23 -0.55 8.24 7.74 2jzdA2 VAL 641 HA -0.09 0.05 0.43 -0.75 4.13 3.76 2jzdA2 VAL 641 HB -0.08 0.00 -0.04 -0.04 2.12 1.96 2jzdA2 VAL 641 HG13 -0.06 0.07 -0.13 -0.04 0.97 0.81 2jzdA2 VAL 641 HG23 -0.14 -0.02 -0.21 -0.04 0.95 0.55 2jzdA2 THR 642 H -0.05 0.33 -0.19 -0.55 8.28 7.83 2jzdA2 THR 642 HA -0.05 0.07 0.21 -0.75 4.39 3.87 2jzdA2 THR 642 HB -0.04 0.16 0.24 -0.04 4.32 4.63 2jzdA2 THR 642 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.14 2jzdA2 THR 643 H -0.09 0.42 -0.30 -0.55 8.28 7.76 2jzdA2 THR 643 HA -0.28 0.06 0.55 -0.75 4.39 3.97 2jzdA2 THR 643 HB -0.11 0.06 0.17 -0.04 4.32 4.39 2jzdA2 THR 643 HG23 -0.29 -0.02 -0.05 -0.04 1.22 0.81 2jzdA2 TYR 644 H -0.04 0.60 -0.05 -0.55 8.29 8.25 2jzdA2 TYR 644 HA -0.10 -0.03 0.35 -0.75 4.56 4.02 2jzdA2 TYR 644 HB2 -0.09 -0.04 0.17 -0.04 3.06 3.06 2jzdA2 TYR 644 HB3 -0.11 0.10 0.30 -0.04 2.98 3.22 2jzdA2 TYR 644 HD2 -0.07 0.03 -0.02 -0.04 7.15 7.05 2jzdA2 TYR 644 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.58 2jzdA2 ASN 645 H 0.03 0.78 -0.04 -0.55 8.53 8.76 2jzdA2 ASN 645 HA -0.08 0.05 0.44 -0.75 4.76 4.41 2jzdA2 ASN 645 HB2 -0.04 0.06 0.03 -0.04 2.88 2.89 2jzdA2 ASN 645 HB3 -0.03 -0.01 0.00 -0.04 2.79 2.71 2jzdA2 ASN 645 HD21 -0.02 -0.05 -0.27 -0.04 7.03 6.65 2jzdA2 ASN 645 HD22 -0.01 -0.06 -0.18 -0.04 7.74 7.45 2jzdA2 GLY 646 H -0.15 0.27 -0.41 -0.55 8.43 7.59 2jzdA2 GLY 646 HA2 -0.08 -0.10 0.64 -0.51 4.01 3.96 2jzdA2 GLY 646 HA3 -0.19 0.15 0.37 -0.51 4.01 3.83 2jzdA2 TYR 647 H -0.39 0.45 -0.03 -0.55 8.29 7.78 2jzdA2 TYR 647 HA -0.08 0.01 0.27 -0.75 4.56 4.01 2jzdA2 TYR 647 HB2 -0.22 0.14 0.17 -0.04 3.06 3.12 2jzdA2 TYR 647 HB3 -0.12 -0.08 0.11 -0.04 2.98 2.85 2jzdA2 TYR 647 HD2 -0.05 0.06 -0.11 -0.04 7.15 7.01 2jzdA2 TYR 647 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 2jzdA2 LEU 648 H -0.14 0.37 -0.21 -0.55 8.37 7.84 2jzdA2 LEU 648 HA -0.12 -0.00 0.42 -0.75 4.35 3.89 2jzdA2 LEU 648 HB2 -0.14 -0.04 0.25 -0.04 1.64 1.67 2jzdA2 LEU 648 HB3 -0.08 0.02 0.00 -0.04 1.64 1.54 2jzdA2 LEU 648 HG -0.23 0.01 0.00 -0.04 1.64 1.39 2jzdA2 LEU 648 HD13 -0.36 -0.01 -0.05 -0.04 0.93 0.48 2jzdA2 LEU 648 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2jzdA2 THR 649 H -0.05 0.35 0.02 -0.55 8.28 8.05 2jzdA2 THR 649 HA -0.02 0.19 0.80 -0.75 4.39 4.60 2jzdA2 THR 649 HB -0.03 0.03 -0.45 -0.04 4.32 3.83 2jzdA2 THR 649 HG23 -0.03 -0.03 -0.12 -0.04 1.22 1.00 2jzdA2 SER 650 H -0.03 0.43 0.29 -0.55 8.46 8.60 2jzdA2 SER 650 HA -0.03 -0.10 0.43 -0.75 4.49 4.04 2jzdA2 SER 650 HB2 -0.01 0.11 0.13 -0.04 3.95 4.14 2jzdA2 SER 650 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 2jzdA2 SER 651 H -0.03 0.07 -0.08 -0.55 8.46 7.88 2jzdA2 SER 651 HA -0.02 0.01 0.12 -0.75 4.49 3.85 2jzdA2 SER 651 HB2 -0.02 -0.07 -0.14 -0.04 3.95 3.68 2jzdA2 SER 651 HB3 -0.01 0.20 0.08 -0.04 3.93 4.15