============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 10 1.040 10.878 17.708 5.368 -99.200 -91.000 TRP6 10 1.020 11.522 19.977 5.822 -99.200 -91.000 TYR 15 0.840 0.341 18.769 22.076 -99.200 -91.000 PHE 17 1.000 10.559 22.724 24.602 -99.200 -91.000 TRP 42 1.040 16.197 15.985 25.557 -99.200 -91.000 TRP6 42 1.020 15.189 18.163 25.647 -99.200 -91.000 TRP 43 1.040 13.355 12.124 17.790 -99.200 -91.000 TRP6 43 1.020 12.107 11.563 15.820 -99.200 -91.000 TYR 54 0.840 20.778 17.762 20.429 -99.200 -91.000 TYR 57 0.840 9.359 10.508 21.981 -99.200 -91.000 TYR 63 0.840 3.616 17.321 6.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2mA9 GLY 473 HA2 0.01 -0.09 0.13 -0.51 4.01 3.56 2k2mA9 GLY 473 HA3 0.01 -0.01 0.16 -0.51 4.01 3.67 2k2mA9 PRO 474 HA 0.00 0.03 0.55 -0.51 4.44 4.52 2k2mA9 PRO 474 HB2 0.00 0.01 -0.02 -0.04 2.28 2.24 2k2mA9 PRO 474 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2k2mA9 PRO 474 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 2k2mA9 PRO 474 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2k2mA9 PRO 474 HD2 0.01 0.13 0.17 -0.04 3.68 3.94 2k2mA9 PRO 474 HD3 0.01 0.10 0.12 -0.04 3.65 3.83 2k2mA9 LEU 475 H 0.00 0.12 0.13 -0.55 8.37 8.07 2k2mA9 LEU 475 HA -0.00 -0.02 0.27 -0.75 4.35 3.85 2k2mA9 LEU 475 HB2 0.00 0.13 -0.16 -0.04 1.64 1.58 2k2mA9 LEU 475 HB3 0.00 -0.01 0.19 -0.04 1.64 1.79 2k2mA9 LEU 475 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2k2mA9 LEU 475 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2k2mA9 LEU 475 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2k2mA9 GLY 476 H 0.00 0.24 -0.59 -0.55 8.43 7.53 2k2mA9 GLY 476 HA2 0.00 -0.07 0.48 -0.51 4.01 3.91 2k2mA9 GLY 476 HA3 0.01 0.11 0.19 -0.51 4.01 3.81 2k2mA9 SER 477 H -0.00 0.09 0.06 -0.55 8.46 8.06 2k2mA9 SER 477 HA 0.00 0.22 0.38 -0.75 4.49 4.34 2k2mA9 SER 477 HB2 -0.01 0.03 0.20 -0.04 3.95 4.13 2k2mA9 SER 477 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 2k2mA9 GLY 478 H 0.02 0.60 -0.67 -0.55 8.43 7.84 2k2mA9 GLY 478 HA2 0.04 0.10 0.29 -0.51 4.01 3.93 2k2mA9 GLY 478 HA3 0.05 0.09 0.67 -0.51 4.01 4.30 2k2mA9 ALA 479 H 0.04 0.06 -0.21 -0.55 8.40 7.74 2k2mA9 ALA 479 HA 0.05 0.02 0.25 -0.75 4.34 3.91 2k2mA9 ALA 479 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 2k2mA9 LEU 480 H 0.13 -0.05 -0.45 -0.55 8.37 7.46 2k2mA9 LEU 480 HA 0.15 0.12 0.42 -0.75 4.35 4.28 2k2mA9 LEU 480 HB2 0.47 -0.02 -0.11 -0.04 1.64 1.93 2k2mA9 LEU 480 HB3 0.53 -0.02 0.00 -0.04 1.64 2.11 2k2mA9 LEU 480 HG 0.17 -0.07 -0.15 -0.04 1.64 1.54 2k2mA9 LEU 480 HD13 0.33 0.00 -0.04 -0.04 0.93 1.18 2k2mA9 LEU 480 HD23 0.15 0.02 -0.03 -0.04 0.89 0.99 2k2mA9 LYS 481 H 0.08 0.17 0.10 -0.55 8.42 8.21 2k2mA9 LYS 481 HA 0.17 0.13 0.84 -0.75 4.32 4.71 2k2mA9 LYS 481 HB2 0.03 0.04 -0.02 -0.04 1.87 1.88 2k2mA9 LYS 481 HB3 -0.05 0.02 0.18 -0.04 1.79 1.89 2k2mA9 LYS 481 HG2 0.04 -0.02 -0.17 -0.04 1.46 1.27 2k2mA9 LYS 481 HG3 0.07 0.01 -0.00 -0.04 1.46 1.49 2k2mA9 LYS 481 HD2 -0.07 0.05 -0.06 -0.04 1.69 1.57 2k2mA9 LYS 481 HD3 -0.05 -0.05 -0.09 -0.04 1.68 1.46 2k2mA9 LYS 481 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2k2mA9 LYS 481 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2k2mA9 TRP 482 H 0.37 0.27 0.17 -0.55 7.97 8.23 2k2mA9 TRP 482 HA 0.11 0.12 0.94 -0.75 4.62 5.04 2k2mA9 TRP 482 HB2 0.22 0.01 -0.08 -0.04 3.23 3.34 2k2mA9 TRP 482 HB3 0.10 0.03 -0.03 -0.04 3.23 3.29 2k2mA9 TRP 482 HD1 0.09 -0.07 -0.55 -0.04 7.22 6.65 2k2mA9 TRP 482 HE1 0.05 -0.03 -0.12 -0.04 10.20 10.06 2k2mA9 TRP 482 HE3 0.02 0.01 -0.53 -0.04 7.59 7.05 2k2mA9 TRP 482 HZ2 0.03 -0.00 -0.06 -0.04 7.44 7.37 2k2mA9 TRP 482 HZ3 0.01 0.09 -0.15 -0.04 7.13 7.04 2k2mA9 TRP 482 HH2 0.02 -0.00 -0.06 -0.04 7.19 7.10 2k2mA9 VAL 483 H 0.35 0.73 0.34 -0.55 8.24 9.11 2k2mA9 VAL 483 HA 0.23 0.12 0.91 -0.75 4.13 4.63 2k2mA9 VAL 483 HB 0.09 0.06 -0.06 -0.04 2.12 2.18 2k2mA9 VAL 483 HG13 0.29 -0.02 -0.23 -0.04 0.97 0.96 2k2mA9 VAL 483 HG23 0.21 -0.05 -0.07 -0.04 0.95 1.01 2k2mA9 LEU 484 H 0.11 0.46 0.06 -0.55 8.37 8.46 2k2mA9 LEU 484 HA -0.10 -0.01 0.80 -0.75 4.35 4.29 2k2mA9 LEU 484 HB2 -0.16 -0.08 0.04 -0.04 1.64 1.40 2k2mA9 LEU 484 HB3 0.02 0.09 0.03 -0.04 1.64 1.74 2k2mA9 LEU 484 HG -0.10 0.28 -0.01 -0.04 1.64 1.77 2k2mA9 LEU 484 HD13 -0.41 -0.04 -0.09 -0.04 0.93 0.35 2k2mA9 LEU 484 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2k2mA9 CYS 485 H -0.04 0.22 0.12 -0.55 8.50 8.25 2k2mA9 CYS 485 HA -0.03 0.05 0.64 -0.75 4.58 4.48 2k2mA9 CYS 485 HB2 0.00 0.11 0.11 -0.04 2.97 3.15 2k2mA9 CYS 485 HB3 -0.03 -0.02 -0.12 -0.04 2.97 2.76 2k2mA9 ASN 486 H -0.07 0.45 0.31 -0.55 8.53 8.68 2k2mA9 ASN 486 HA -0.25 0.12 0.65 -0.75 4.76 4.53 2k2mA9 ASN 486 HB2 -0.13 0.13 -0.14 -0.04 2.88 2.70 2k2mA9 ASN 486 HB3 -0.55 -0.06 0.02 -0.04 2.79 2.15 2k2mA9 ASN 486 HD21 -0.10 0.44 -0.14 -0.04 7.03 7.19 2k2mA9 ASN 486 HD22 -0.08 -0.10 -0.01 -0.04 7.74 7.51 2k2mA9 TYR 487 H -0.01 0.21 0.19 -0.55 8.29 8.14 2k2mA9 TYR 487 HA -0.01 0.04 0.70 -0.75 4.56 4.54 2k2mA9 TYR 487 HB2 -0.05 -0.02 0.07 -0.04 3.06 3.02 2k2mA9 TYR 487 HB3 -0.01 0.02 0.06 -0.04 2.98 3.01 2k2mA9 TYR 487 HD2 -0.06 -0.02 0.02 -0.04 7.15 7.05 2k2mA9 TYR 487 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.76 2k2mA9 ASP 488 H 0.10 0.09 0.13 -0.55 8.40 8.18 2k2mA9 ASP 488 HA 0.10 0.12 0.45 -0.75 4.63 4.55 2k2mA9 ASP 488 HB2 0.06 0.10 0.19 -0.04 2.71 3.02 2k2mA9 ASP 488 HB3 0.05 -0.16 0.21 -0.04 2.70 2.75 2k2mA9 PHE 489 H 0.17 0.52 0.24 -0.55 8.34 8.73 2k2mA9 PHE 489 HA 0.03 0.05 0.70 -0.75 4.62 4.65 2k2mA9 PHE 489 HB2 0.02 0.13 -0.20 -0.04 3.15 3.06 2k2mA9 PHE 489 HB3 0.04 -0.02 0.05 -0.04 3.06 3.10 2k2mA9 PHE 489 HD2 0.06 0.02 -0.06 -0.04 7.28 7.26 2k2mA9 PHE 489 HE2 0.18 -0.02 -0.02 -0.04 7.38 7.47 2k2mA9 PHE 489 HZ 0.33 -0.06 -0.01 -0.04 7.32 7.54 2k2mA9 GLN 490 H -0.25 0.16 0.12 -0.55 8.47 7.96 2k2mA9 GLN 490 HA -0.11 0.04 0.66 -0.75 4.36 4.19 2k2mA9 GLN 490 HB2 -0.10 0.01 0.09 -0.04 2.15 2.12 2k2mA9 GLN 490 HB3 -0.20 0.01 0.13 -0.04 2.02 1.92 2k2mA9 GLN 490 HG2 -0.11 -0.03 -0.24 -0.04 2.40 1.98 2k2mA9 GLN 490 HG3 -0.07 0.01 -0.01 -0.04 2.39 2.29 2k2mA9 GLN 490 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.88 2k2mA9 GLN 490 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2k2mA9 ALA 491 H -0.08 0.20 0.12 -0.55 8.40 8.09 2k2mA9 ALA 491 HA -0.11 0.04 0.56 -0.75 4.34 4.07 2k2mA9 ALA 491 HB3 0.16 0.04 -0.33 -0.04 1.41 1.25 2k2mA9 ARG 492 H -0.01 0.08 0.06 -0.55 8.46 8.03 2k2mA9 ARG 492 HA 0.02 0.30 0.57 -0.75 4.34 4.47 2k2mA9 ARG 492 HB2 -0.01 -0.05 -0.02 -0.04 1.90 1.77 2k2mA9 ARG 492 HB3 -0.00 0.04 0.19 -0.04 1.80 1.99 2k2mA9 ARG 492 HG2 0.01 0.11 0.16 -0.04 1.67 1.90 2k2mA9 ARG 492 HG3 -0.01 -0.12 -0.35 -0.04 1.67 1.15 2k2mA9 ARG 492 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2k2mA9 ARG 492 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 2k2mA9 ASN 493 H 0.02 -0.04 0.07 -0.55 8.53 8.05 2k2mA9 ASN 493 HA -0.00 0.14 0.57 -0.75 4.76 4.72 2k2mA9 ASN 493 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2k2mA9 ASN 493 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 2k2mA9 ASN 493 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.92 2k2mA9 ASN 493 HD22 -0.04 0.07 0.05 -0.04 7.74 7.78 2k2mA9 SER 494 H -0.01 0.12 0.16 -0.55 8.46 8.19 2k2mA9 SER 494 HA 0.01 0.12 0.31 -0.75 4.49 4.17 2k2mA9 SER 494 HB2 -0.01 -0.00 0.16 -0.04 3.95 4.07 2k2mA9 SER 494 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.94 2k2mA9 SER 495 H 0.02 -0.06 -0.37 -0.55 8.46 7.50 2k2mA9 SER 495 HA 0.04 0.25 0.70 -0.75 4.49 4.73 2k2mA9 SER 495 HB2 0.11 -0.05 0.00 -0.04 3.95 3.97 2k2mA9 SER 495 HB3 0.24 -0.01 0.14 -0.04 3.93 4.26 2k2mA9 GLU 496 H 0.05 0.48 -0.12 -0.55 8.60 8.47 2k2mA9 GLU 496 HA 0.17 0.17 0.93 -0.75 4.29 4.81 2k2mA9 GLU 496 HB2 0.08 -0.30 0.02 -0.04 2.09 1.85 2k2mA9 GLU 496 HB3 0.23 0.11 0.02 -0.04 1.99 2.31 2k2mA9 GLU 496 HG2 0.12 0.22 -0.06 -0.04 2.34 2.58 2k2mA9 GLU 496 HG3 0.01 -0.17 -0.32 -0.04 2.34 1.82 2k2mA9 LEU 497 H 0.20 0.36 0.06 -0.55 8.37 8.44 2k2mA9 LEU 497 HA 0.07 0.19 0.75 -0.75 4.35 4.62 2k2mA9 LEU 497 HB2 0.05 0.12 -0.43 -0.04 1.64 1.34 2k2mA9 LEU 497 HB3 0.09 -0.02 -0.17 -0.04 1.64 1.50 2k2mA9 LEU 497 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 2k2mA9 LEU 497 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 2k2mA9 LEU 497 HD23 0.06 0.00 -0.20 -0.04 0.89 0.71 2k2mA9 SER 498 H 0.06 0.23 0.25 -0.55 8.46 8.46 2k2mA9 SER 498 HA 0.11 0.17 0.57 -0.75 4.49 4.58 2k2mA9 SER 498 HB2 0.02 -0.04 0.25 -0.04 3.95 4.13 2k2mA9 SER 498 HB3 0.04 -0.01 0.09 -0.04 3.93 4.01 2k2mA9 VAL 499 H 0.14 0.46 0.36 -0.55 8.24 8.66 2k2mA9 VAL 499 HA 0.08 0.11 0.66 -0.75 4.13 4.23 2k2mA9 VAL 499 HB 0.08 0.03 0.04 -0.04 2.12 2.22 2k2mA9 VAL 499 HG13 0.12 0.05 -0.23 -0.04 0.97 0.86 2k2mA9 VAL 499 HG23 0.16 0.00 -0.08 -0.04 0.95 0.99 2k2mA9 LYS 500 H 0.05 0.29 0.15 -0.55 8.42 8.36 2k2mA9 LYS 500 HA 0.04 0.08 0.81 -0.75 4.32 4.49 2k2mA9 LYS 500 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 2k2mA9 LYS 500 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 2k2mA9 LYS 500 HG2 0.03 0.06 -0.20 -0.04 1.46 1.31 2k2mA9 LYS 500 HG3 0.03 -0.01 -0.30 -0.04 1.46 1.14 2k2mA9 LYS 500 HD2 0.01 0.03 -0.09 -0.04 1.69 1.60 2k2mA9 LYS 500 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 2k2mA9 LYS 500 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2k2mA9 LYS 500 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 2k2mA9 GLN 501 H 0.01 0.14 0.04 -0.55 8.47 8.11 2k2mA9 GLN 501 HA -0.05 0.06 -0.09 -0.75 4.36 3.52 2k2mA9 GLN 501 HB2 -0.04 -0.10 -0.06 -0.04 2.15 1.91 2k2mA9 GLN 501 HB3 -0.04 -0.03 0.00 -0.04 2.02 1.92 2k2mA9 GLN 501 HG2 -0.09 0.03 -0.17 -0.04 2.40 2.14 2k2mA9 GLN 501 HG3 -0.16 0.08 -0.22 -0.04 2.39 2.04 2k2mA9 GLN 501 HE21 -0.11 0.02 -0.01 -0.04 6.97 6.83 2k2mA9 GLN 501 HE22 -0.09 -0.04 0.01 -0.04 7.69 7.53 2k2mA9 ARG 502 H -0.02 -0.04 -0.46 -0.55 8.46 7.39 2k2mA9 ARG 502 HA -0.06 0.24 0.64 -0.75 4.34 4.41 2k2mA9 ARG 502 HB2 -0.03 0.04 0.13 -0.04 1.90 1.99 2k2mA9 ARG 502 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.67 2k2mA9 ARG 502 HG2 -0.02 -0.10 -0.05 -0.04 1.67 1.46 2k2mA9 ARG 502 HG3 -0.02 0.03 -0.17 -0.04 1.67 1.47 2k2mA9 ARG 502 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 2k2mA9 ARG 502 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 2k2mA9 ASP 503 H -0.03 0.44 -0.26 -0.55 8.40 8.00 2k2mA9 ASP 503 HA -0.03 0.12 0.87 -0.75 4.63 4.84 2k2mA9 ASP 503 HB2 0.01 -0.07 -0.09 -0.04 2.71 2.52 2k2mA9 ASP 503 HB3 0.02 -0.06 0.16 -0.04 2.70 2.78 2k2mA9 VAL 504 H -0.06 0.14 0.14 -0.55 8.24 7.91 2k2mA9 VAL 504 HA -0.01 0.17 0.86 -0.75 4.13 4.39 2k2mA9 VAL 504 HB -0.34 -0.01 0.04 -0.04 2.12 1.77 2k2mA9 VAL 504 HG13 -0.26 -0.01 -0.04 -0.04 0.97 0.62 2k2mA9 VAL 504 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.61 2k2mA9 LEU 505 H 0.22 0.71 0.36 -0.55 8.37 9.12 2k2mA9 LEU 505 HA 0.25 0.18 0.83 -0.75 4.35 4.86 2k2mA9 LEU 505 HB2 0.13 0.06 0.01 -0.04 1.64 1.80 2k2mA9 LEU 505 HB3 0.10 -0.04 -0.16 -0.04 1.64 1.49 2k2mA9 LEU 505 HG 0.09 -0.01 -0.17 -0.04 1.64 1.51 2k2mA9 LEU 505 HD13 0.09 0.01 -0.17 -0.04 0.93 0.82 2k2mA9 LEU 505 HD23 0.09 0.02 -0.34 -0.04 0.89 0.61 2k2mA9 GLU 506 H -0.13 0.44 0.21 -0.55 8.60 8.58 2k2mA9 GLU 506 HA -0.69 0.15 0.93 -0.75 4.29 3.93 2k2mA9 GLU 506 HB2 -2.00 -0.01 0.06 -0.04 2.09 0.09 2k2mA9 GLU 506 HB3 -0.54 -0.01 0.26 -0.04 1.99 1.66 2k2mA9 GLU 506 HG2 -0.45 0.07 -0.11 -0.04 2.34 1.80 2k2mA9 GLU 506 HG3 -1.02 0.16 0.12 -0.04 2.34 1.56 2k2mA9 VAL 507 H -0.10 0.18 0.15 -0.55 8.24 7.92 2k2mA9 VAL 507 HA 0.01 0.13 0.65 -0.75 4.13 4.17 2k2mA9 VAL 507 HB 0.26 -0.01 -0.01 -0.04 2.12 2.32 2k2mA9 VAL 507 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.80 2k2mA9 VAL 507 HG23 -0.31 0.01 -0.14 -0.04 0.95 0.47 2k2mA9 LEU 508 H -0.08 0.61 0.40 -0.55 8.37 8.75 2k2mA9 LEU 508 HA -0.12 0.16 0.77 -0.75 4.35 4.40 2k2mA9 LEU 508 HB2 -0.09 -0.04 -0.09 -0.04 1.64 1.37 2k2mA9 LEU 508 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.47 2k2mA9 LEU 508 HG -0.11 0.08 -0.21 -0.04 1.64 1.35 2k2mA9 LEU 508 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.58 2k2mA9 LEU 508 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.66 2k2mA9 ASP 509 H -0.13 0.30 0.32 -0.55 8.40 8.35 2k2mA9 ASP 509 HA -0.18 0.12 0.60 -0.75 4.63 4.42 2k2mA9 ASP 509 HB2 -0.05 0.14 -0.11 -0.04 2.71 2.66 2k2mA9 ASP 509 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 2k2mA9 ASP 510 H -0.31 0.18 0.13 -0.55 8.40 7.85 2k2mA9 ASP 510 HA -1.07 0.20 0.75 -0.75 4.63 3.75 2k2mA9 ASP 510 HB2 -1.28 0.05 0.09 -0.04 2.71 1.54 2k2mA9 ASP 510 HB3 -1.82 0.03 -0.17 -0.04 2.70 0.70 2k2mA9 SER 511 H -0.13 0.06 0.06 -0.55 8.46 7.90 2k2mA9 SER 511 HA -0.07 0.08 0.33 -0.75 4.49 4.08 2k2mA9 SER 511 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.97 2k2mA9 SER 511 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 2k2mA9 ARG 512 H 0.05 0.11 -0.32 -0.55 8.46 7.75 2k2mA9 ARG 512 HA 0.06 0.18 0.67 -0.75 4.34 4.49 2k2mA9 ARG 512 HB2 0.14 0.05 -0.07 -0.04 1.90 1.98 2k2mA9 ARG 512 HB3 0.14 -0.10 0.07 -0.04 1.80 1.88 2k2mA9 ARG 512 HG2 0.04 0.11 -0.09 -0.04 1.67 1.69 2k2mA9 ARG 512 HG3 0.03 -0.08 -0.41 -0.04 1.67 1.17 2k2mA9 ARG 512 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.19 2k2mA9 ARG 512 HD3 0.02 0.03 -0.05 -0.04 3.22 3.17 2k2mA9 LYS 513 H 0.09 0.16 0.09 -0.55 8.42 8.20 2k2mA9 LYS 513 HA -0.01 0.10 0.38 -0.75 4.32 4.05 2k2mA9 LYS 513 HB2 0.07 -0.04 0.12 -0.04 1.87 1.99 2k2mA9 LYS 513 HB3 0.02 0.06 0.13 -0.04 1.79 1.95 2k2mA9 LYS 513 HG2 0.07 0.04 0.06 -0.04 1.46 1.59 2k2mA9 LYS 513 HG3 0.06 -0.08 0.00 -0.04 1.46 1.41 2k2mA9 LYS 513 HD2 -0.13 0.02 -0.06 -0.04 1.69 1.48 2k2mA9 LYS 513 HD3 -0.41 -0.05 -0.08 -0.04 1.68 1.10 2k2mA9 LYS 513 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 2k2mA9 LYS 513 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2k2mA9 TRP 514 H 0.33 0.02 -0.42 -0.55 7.97 7.36 2k2mA9 TRP 514 HA 0.18 0.18 0.58 -0.75 4.62 4.81 2k2mA9 TRP 514 HB2 -0.03 -0.04 0.05 -0.04 3.23 3.17 2k2mA9 TRP 514 HB3 0.09 0.04 -0.05 -0.04 3.23 3.27 2k2mA9 TRP 514 HD1 0.00 -0.04 -0.05 -0.04 7.22 7.09 2k2mA9 TRP 514 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 2k2mA9 TRP 514 HE3 0.15 0.01 -0.44 -0.04 7.59 7.28 2k2mA9 TRP 514 HZ2 0.06 0.00 -0.04 -0.04 7.44 7.41 2k2mA9 TRP 514 HZ3 0.19 0.09 -0.10 -0.04 7.13 7.27 2k2mA9 TRP 514 HH2 0.21 0.01 -0.03 -0.04 7.19 7.34 2k2mA9 TRP 515 H 0.47 0.38 0.22 -0.55 7.97 8.50 2k2mA9 TRP 515 HA 0.16 0.10 0.71 -0.75 4.62 4.84 2k2mA9 TRP 515 HB2 0.10 0.02 0.05 -0.04 3.23 3.36 2k2mA9 TRP 515 HB3 0.08 0.03 0.00 -0.04 3.23 3.30 2k2mA9 TRP 515 HD1 0.05 0.09 -0.16 -0.04 7.22 7.16 2k2mA9 TRP 515 HE1 -0.13 0.04 -0.05 -0.04 10.20 10.01 2k2mA9 TRP 515 HE3 0.05 -0.01 -0.09 -0.04 7.59 7.49 2k2mA9 TRP 515 HZ2 -0.02 0.00 -0.03 -0.04 7.44 7.35 2k2mA9 TRP 515 HZ3 0.05 -0.00 -0.13 -0.04 7.13 7.01 2k2mA9 TRP 515 HH2 0.04 -0.00 -0.07 -0.04 7.19 7.12 2k2mA9 LYS 516 H 0.15 0.54 0.38 -0.55 8.42 8.93 2k2mA9 LYS 516 HA -0.02 0.24 0.86 -0.75 4.32 4.64 2k2mA9 LYS 516 HB2 -0.02 0.01 0.04 -0.04 1.87 1.86 2k2mA9 LYS 516 HB3 -0.05 -0.15 0.14 -0.04 1.79 1.69 2k2mA9 LYS 516 HG2 -0.17 0.06 -0.17 -0.04 1.46 1.13 2k2mA9 LYS 516 HG3 -0.55 0.02 -0.09 -0.04 1.46 0.80 2k2mA9 LYS 516 HD2 -0.27 -0.01 -0.07 -0.04 1.69 1.30 2k2mA9 LYS 516 HD3 -0.11 -0.02 -0.11 -0.04 1.68 1.40 2k2mA9 LYS 516 HE2 -0.14 0.04 -0.11 -0.04 2.99 2.73 2k2mA9 LYS 516 HE3 -0.25 -0.01 -0.10 -0.04 2.99 2.59 2k2mA9 VAL 517 H -0.02 0.50 0.27 -0.55 8.24 8.44 2k2mA9 VAL 517 HA -0.02 0.24 0.85 -0.75 4.13 4.44 2k2mA9 VAL 517 HB 0.03 -0.02 -0.19 -0.04 2.12 1.91 2k2mA9 VAL 517 HG13 0.16 -0.01 -0.42 -0.04 0.97 0.66 2k2mA9 VAL 517 HG23 0.09 0.02 -0.18 -0.04 0.95 0.84 2k2mA9 ARG 518 H -0.09 0.63 0.28 -0.55 8.46 8.72 2k2mA9 ARG 518 HA -0.04 0.23 0.99 -0.75 4.34 4.76 2k2mA9 ARG 518 HB2 -0.11 -0.02 0.07 -0.04 1.90 1.80 2k2mA9 ARG 518 HB3 -0.13 -0.05 0.12 -0.04 1.80 1.71 2k2mA9 ARG 518 HG2 -0.02 0.11 0.05 -0.04 1.67 1.76 2k2mA9 ARG 518 HG3 -0.05 0.02 -0.00 -0.04 1.67 1.60 2k2mA9 ARG 518 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 2k2mA9 ARG 518 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.08 2k2mA9 ASP 519 H 0.01 0.33 0.10 -0.55 8.40 8.29 2k2mA9 ASP 519 HA 0.07 0.20 0.72 -0.75 4.63 4.87 2k2mA9 ASP 519 HB2 0.05 -0.01 0.09 -0.04 2.71 2.80 2k2mA9 ASP 519 HB3 0.05 0.10 0.01 -0.04 2.70 2.82 2k2mA9 PRO 520 HA 0.10 0.16 0.42 -0.51 4.44 4.61 2k2mA9 PRO 520 HB2 0.07 0.04 0.06 -0.04 2.28 2.41 2k2mA9 PRO 520 HB3 0.14 0.07 0.12 -0.04 2.02 2.30 2k2mA9 PRO 520 HG2 0.06 0.00 0.06 -0.04 2.03 2.10 2k2mA9 PRO 520 HG3 0.08 0.07 0.09 -0.04 2.03 2.24 2k2mA9 PRO 520 HD2 0.08 0.07 0.24 -0.04 3.68 4.02 2k2mA9 PRO 520 HD3 0.15 0.26 0.22 -0.04 3.65 4.24 2k2mA9 ALA 521 H 0.04 0.02 -0.35 -0.55 8.40 7.56 2k2mA9 ALA 521 HA 0.03 0.15 0.64 -0.75 4.34 4.40 2k2mA9 ALA 521 HB3 0.02 -0.00 0.05 -0.04 1.41 1.43 2k2mA9 GLY 522 H 0.03 0.25 -0.28 -0.55 8.43 7.88 2k2mA9 GLY 522 HA2 0.01 0.09 0.28 -0.51 4.01 3.87 2k2mA9 GLY 522 HA3 0.01 0.11 0.56 -0.51 4.01 4.19 2k2mA9 GLN 523 H 0.01 -0.11 -0.09 -0.55 8.47 7.74 2k2mA9 GLN 523 HA -0.01 0.20 0.73 -0.75 4.36 4.53 2k2mA9 GLN 523 HB2 0.01 -0.04 0.01 -0.04 2.15 2.09 2k2mA9 GLN 523 HB3 0.00 0.03 0.16 -0.04 2.02 2.17 2k2mA9 GLN 523 HG2 0.01 0.08 -0.19 -0.04 2.40 2.25 2k2mA9 GLN 523 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.17 2k2mA9 GLN 523 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2k2mA9 GLN 523 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 2k2mA9 GLU 524 H -0.02 0.24 0.17 -0.55 8.60 8.46 2k2mA9 GLU 524 HA -0.04 0.25 0.83 -0.75 4.29 4.58 2k2mA9 GLU 524 HB2 -0.07 -0.04 -0.02 -0.04 2.09 1.92 2k2mA9 GLU 524 HB3 -0.13 -0.02 -0.02 -0.04 1.99 1.78 2k2mA9 GLU 524 HG2 -0.09 -0.02 -0.10 -0.04 2.34 2.09 2k2mA9 GLU 524 HG3 -0.05 0.16 -0.18 -0.04 2.34 2.22 2k2mA9 GLY 525 H -0.06 0.47 0.25 -0.55 8.43 8.53 2k2mA9 GLY 525 HA2 -0.06 0.14 0.14 -0.51 4.01 3.72 2k2mA9 GLY 525 HA3 0.05 -0.02 0.20 -0.51 4.01 3.72 2k2mA9 TYR 526 H 0.12 0.65 0.39 -0.55 8.29 8.89 2k2mA9 TYR 526 HA 0.24 0.28 0.81 -0.75 4.56 5.13 2k2mA9 TYR 526 HB2 0.04 -0.01 0.10 -0.04 3.06 3.15 2k2mA9 TYR 526 HB3 0.34 -0.05 -0.07 -0.04 2.98 3.16 2k2mA9 TYR 526 HD2 0.10 0.12 -0.17 -0.04 7.15 7.16 2k2mA9 TYR 526 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 2k2mA9 VAL 527 H 0.51 0.67 0.25 -0.55 8.24 9.12 2k2mA9 VAL 527 HA 0.40 0.06 0.59 -0.75 4.13 4.43 2k2mA9 VAL 527 HB -0.03 0.05 -0.06 -0.04 2.12 2.03 2k2mA9 VAL 527 HG13 0.29 -0.02 -0.12 -0.04 0.97 1.08 2k2mA9 VAL 527 HG23 0.17 0.00 -0.19 -0.04 0.95 0.89 2k2mA9 PRO 528 HA -0.62 0.19 0.57 -0.51 4.44 4.07 2k2mA9 PRO 528 HB2 -0.59 -0.09 0.05 -0.04 2.28 1.61 2k2mA9 PRO 528 HB3 -1.05 0.03 0.09 -0.04 2.02 1.05 2k2mA9 PRO 528 HG2 -0.69 -0.02 0.11 -0.04 2.03 1.39 2k2mA9 PRO 528 HG3 -0.92 0.07 0.07 -0.04 2.03 1.21 2k2mA9 PRO 528 HD2 -0.77 0.15 0.19 -0.04 3.68 3.21 2k2mA9 PRO 528 HD3 -0.86 0.12 0.14 -0.04 3.65 3.01 2k2mA9 TYR 529 H -0.09 0.71 0.45 -0.55 8.29 8.81 2k2mA9 TYR 529 HA -0.70 0.07 0.41 -0.75 4.56 3.59 2k2mA9 TYR 529 HB2 -1.44 0.02 0.10 -0.04 3.06 1.70 2k2mA9 TYR 529 HB3 -0.93 0.09 0.21 -0.04 2.98 2.31 2k2mA9 TYR 529 HD2 -0.33 0.05 0.07 -0.04 7.15 6.89 2k2mA9 TYR 529 HE2 -0.12 -0.01 -0.01 -0.04 6.85 6.66 2k2mA9 ASN 530 H -0.77 0.00 -0.28 -0.55 8.53 6.94 2k2mA9 ASN 530 HA -0.79 0.11 0.34 -0.75 4.76 3.66 2k2mA9 ASN 530 HB2 -0.68 -0.04 0.08 -0.04 2.88 2.20 2k2mA9 ASN 530 HB3 -0.47 -0.05 0.03 -0.04 2.79 2.27 2k2mA9 ASN 530 HD21 -0.31 -0.03 -0.11 -0.04 7.03 6.55 2k2mA9 ASN 530 HD22 -0.28 -0.00 -0.07 -0.04 7.74 7.35 2k2mA9 ILE 531 H -0.35 0.16 -0.21 -0.55 8.25 7.30 2k2mA9 ILE 531 HA 0.07 0.09 0.60 -0.75 4.18 4.19 2k2mA9 ILE 531 HB 0.04 0.05 0.13 -0.04 1.89 2.07 2k2mA9 ILE 531 HG12 -0.31 0.15 0.04 -0.04 1.49 1.34 2k2mA9 ILE 531 HG13 -0.11 0.01 -0.26 -0.04 1.21 0.80 2k2mA9 ILE 531 HG23 -0.19 -0.02 -0.04 -0.04 0.93 0.64 2k2mA9 ILE 531 HD13 -0.21 0.00 -0.07 -0.04 0.88 0.56 2k2mA9 LEU 532 H -0.25 0.14 -0.39 -0.55 8.37 7.32 2k2mA9 LEU 532 HA -0.08 0.05 0.64 -0.75 4.35 4.21 2k2mA9 LEU 532 HB2 -0.33 0.06 -0.01 -0.04 1.64 1.32 2k2mA9 LEU 532 HB3 -0.11 -0.01 -0.06 -0.04 1.64 1.42 2k2mA9 LEU 532 HG -0.15 0.06 -0.12 -0.04 1.64 1.39 2k2mA9 LEU 532 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.68 2k2mA9 LEU 532 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 2k2mA9 THR 533 H -0.04 0.45 0.19 -0.55 8.28 8.33 2k2mA9 THR 533 HA -0.07 0.08 0.57 -0.75 4.39 4.22 2k2mA9 THR 533 HB 0.01 0.04 0.08 -0.04 4.32 4.42 2k2mA9 THR 533 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 2k2mA9 PRO 534 HA 0.17 0.11 0.65 -0.51 4.44 4.86 2k2mA9 PRO 534 HB2 0.11 0.02 0.02 -0.04 2.28 2.38 2k2mA9 PRO 534 HB3 0.14 0.01 0.13 -0.04 2.02 2.26 2k2mA9 PRO 534 HG2 0.06 0.04 0.08 -0.04 2.03 2.16 2k2mA9 PRO 534 HG3 0.07 0.02 0.08 -0.04 2.03 2.15 2k2mA9 PRO 534 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 2k2mA9 PRO 534 HD3 0.02 0.12 0.15 -0.04 3.65 3.90 2k2mA9 TYR 535 H 0.25 0.27 0.16 -0.55 8.29 8.41 2k2mA9 TYR 535 HA 0.04 0.23 0.85 -0.75 4.56 4.92 2k2mA9 TYR 535 HB2 0.10 -0.09 -0.15 -0.04 3.06 2.87 2k2mA9 TYR 535 HB3 0.14 -0.01 -0.02 -0.04 2.98 3.05 2k2mA9 TYR 535 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 2k2mA9 TYR 535 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.64 2k2mA9 PRO 536 HA -0.05 0.06 0.52 -0.51 4.44 4.46 2k2mA9 PRO 536 HB2 -0.03 0.01 -0.05 -0.04 2.28 2.16 2k2mA9 PRO 536 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2k2mA9 PRO 536 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 2k2mA9 PRO 536 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 2k2mA9 PRO 536 HD2 0.06 0.20 0.06 -0.04 3.68 3.96 2k2mA9 PRO 536 HD3 0.07 0.03 -0.35 -0.04 3.65 3.35 2k2mA9 ALA 537 H -0.09 0.24 0.22 -0.55 8.40 8.21 2k2mA9 ALA 537 HA -0.14 0.10 0.55 -0.75 4.34 4.10 2k2mA9 ALA 537 HB3 -0.22 0.04 -0.10 -0.04 1.41 1.09 2k2mA9 ALA 538 H -0.07 0.21 0.11 -0.55 8.40 8.10 2k2mA9 ALA 538 HA -0.03 0.13 0.83 -0.75 4.34 4.51 2k2mA9 ALA 538 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 2k2mA9 ALA 539 H -0.02 0.22 0.13 -0.55 8.40 8.18 2k2mA9 ALA 539 HA -0.02 0.09 0.42 -0.75 4.34 4.08 2k2mA9 ALA 539 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 2k2mA9 SER 540 H -0.01 0.13 -0.30 -0.55 8.46 7.73 2k2mA9 SER 540 HA -0.01 0.19 0.32 -0.75 4.49 4.24 2k2mA9 SER 540 HB2 -0.01 0.06 -0.24 -0.04 3.95 3.73 2k2mA9 SER 540 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84