============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 1 0.840 33.432 12.335 44.587 -99.200 -91.000 HIS 3 0.900 35.962 16.536 45.962 -99.200 -91.000 HIS 4 0.900 37.184 9.309 47.816 -99.200 -91.000 TRP 6 1.040 45.574 5.460 46.183 -99.200 -91.000 TRP6 6 1.020 44.718 5.758 44.000 -99.200 -91.000 TYR 13 0.840 40.481 20.904 49.707 -99.200 -91.000 TYR 25 0.840 46.629 13.952 26.905 -99.200 -91.000 PHE 34 1.000 33.531 18.478 28.527 -99.200 -91.000 PHE 54 1.000 19.470 8.374 27.552 -99.200 -91.000 HIS 58 0.900 33.195 5.575 22.495 -99.200 -91.000 HIS 59 0.900 37.744 3.521 27.427 -99.200 -91.000 HIS 78 0.900 46.735 34.924 41.501 -99.200 -91.000 TYR 86 0.840 48.575 17.260 40.909 -99.200 -91.000 TRP 107 1.040 29.300 19.290 22.900 -99.200 -91.000 TRP6 107 1.020 31.603 18.763 22.832 -99.200 -91.000 PHE 113 1.000 26.641 9.974 31.060 -99.200 -91.000 PHE 122 1.000 40.901 14.623 43.378 -99.200 -91.000 PHE 128 1.000 51.647 13.384 41.253 -99.200 -91.000 HIS 155 0.900 45.164 24.160 24.958 -99.200 -91.000 TYR 163 0.840 40.758 29.320 27.638 -99.200 -91.000 PHE 166 1.000 35.985 31.668 28.471 -99.200 -91.000 PHE 167 1.000 33.261 28.069 32.528 -99.200 -91.000 PHE 196 1.000 47.244 9.733 39.633 -99.200 -91.000 HIS 199 0.900 49.681 6.144 43.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr9B1 TYR 2 HA 0.01 -0.12 0.15 -0.75 4.56 3.85 1nr9B1 TYR 2 HB2 0.00 -0.06 -0.24 -0.04 3.06 2.73 1nr9B1 TYR 2 HB3 -0.02 0.06 -0.16 -0.04 2.98 2.81 1nr9B1 TYR 2 HD2 -0.04 -0.08 -0.43 -0.04 7.15 6.56 1nr9B1 TYR 2 HE2 -0.27 0.02 -0.18 -0.04 6.85 6.38 1nr9B1 GLN 3 H -0.77 0.30 0.08 -0.55 8.47 7.54 1nr9B1 GLN 3 HA -0.31 0.10 0.55 -0.75 4.36 3.94 1nr9B1 GLN 3 HB2 -0.14 -0.06 -0.08 -0.04 2.15 1.83 1nr9B1 GLN 3 HB3 -0.10 0.05 0.00 -0.04 2.02 1.94 1nr9B1 GLN 3 HG2 -0.07 0.00 0.13 -0.04 2.40 2.42 1nr9B1 GLN 3 HG3 -0.07 0.14 -0.25 -0.04 2.39 2.17 1nr9B1 GLN 3 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.84 1nr9B1 GLN 3 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1nr9B1 HIS 4 H -0.19 0.20 0.11 -0.55 8.41 7.99 1nr9B1 HIS 4 HA -0.15 0.10 0.55 -0.75 4.63 4.37 1nr9B1 HIS 4 HB2 0.08 0.07 0.16 -0.04 3.26 3.53 1nr9B1 HIS 4 HB3 0.11 -0.06 0.01 -0.04 3.20 3.22 1nr9B1 HIS 4 HD2 0.10 0.34 -0.17 -0.04 6.97 7.20 1nr9B1 HIS 4 HE1 0.24 -0.04 -0.07 -0.04 7.75 7.83 1nr9B1 HIS 5 H -0.19 0.25 0.27 -0.55 8.41 8.19 1nr9B1 HIS 5 HA 0.09 0.13 0.85 -0.75 4.63 4.94 1nr9B1 HIS 5 HB2 0.01 -0.04 -0.14 -0.04 3.26 3.04 1nr9B1 HIS 5 HB3 -0.02 0.03 -0.24 -0.04 3.20 2.92 1nr9B1 HIS 5 HD2 -0.08 0.11 -0.09 -0.04 6.97 6.87 1nr9B1 HIS 5 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.61 1nr9B1 ASN 6 H 0.19 0.43 0.16 -0.55 8.53 8.76 1nr9B1 ASN 6 HA 0.25 0.34 0.80 -0.75 4.76 5.39 1nr9B1 ASN 6 HB2 0.21 0.06 0.26 -0.04 2.88 3.36 1nr9B1 ASN 6 HB3 0.17 0.04 0.09 -0.04 2.79 3.04 1nr9B1 ASN 6 HD21 0.11 -0.01 0.04 -0.04 7.03 7.13 1nr9B1 ASN 6 HD22 0.14 0.10 0.07 -0.04 7.74 8.01 1nr9B1 TRP 7 H 0.39 0.33 0.08 -0.55 7.97 8.22 1nr9B1 TRP 7 HA 0.06 0.06 0.28 -0.75 4.62 4.26 1nr9B1 TRP 7 HB2 -0.02 0.07 0.00 -0.04 3.23 3.24 1nr9B1 TRP 7 HB3 -0.01 -0.08 0.10 -0.04 3.23 3.20 1nr9B1 TRP 7 HD1 -0.02 -0.03 -0.12 -0.04 7.22 7.01 1nr9B1 TRP 7 HE1 0.03 0.01 0.03 -0.04 10.20 10.22 1nr9B1 TRP 7 HE3 0.04 0.17 -0.05 -0.04 7.59 7.70 1nr9B1 TRP 7 HZ2 0.08 0.29 0.02 -0.04 7.44 7.79 1nr9B1 TRP 7 HZ3 0.14 -0.05 0.04 -0.04 7.13 7.23 1nr9B1 TRP 7 HH2 0.15 -0.01 -0.19 -0.04 7.19 7.10 1nr9B1 GLN 8 H 0.25 0.04 -0.07 -0.55 8.47 8.14 1nr9B1 GLN 8 HA 0.09 0.08 0.37 -0.75 4.36 4.14 1nr9B1 GLN 8 HB2 0.14 0.02 0.12 -0.04 2.15 2.39 1nr9B1 GLN 8 HB3 0.10 -0.14 0.07 -0.04 2.02 2.01 1nr9B1 GLN 8 HG2 0.04 0.03 -0.14 -0.04 2.40 2.30 1nr9B1 GLN 8 HG3 0.07 0.03 0.06 -0.04 2.39 2.51 1nr9B1 GLN 8 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 1nr9B1 GLN 8 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 1nr9B1 GLY 9 H 0.09 0.03 -0.54 -0.55 8.43 7.47 1nr9B1 GLY 9 HA2 -0.01 0.11 0.25 -0.51 4.01 3.85 1nr9B1 GLY 9 HA3 -0.06 0.18 0.88 -0.51 4.01 4.50 1nr9B1 ALA 10 H 0.07 -0.08 -0.02 -0.55 8.40 7.82 1nr9B1 ALA 10 HA 0.03 0.11 0.45 -0.75 4.34 4.17 1nr9B1 ALA 10 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1nr9B1 LEU 11 H 0.03 0.08 0.18 -0.55 8.37 8.11 1nr9B1 LEU 11 HA 0.09 0.29 0.76 -0.75 4.35 4.74 1nr9B1 LEU 11 HB2 0.01 -0.10 0.14 -0.04 1.64 1.65 1nr9B1 LEU 11 HB3 0.02 0.13 0.00 -0.04 1.64 1.75 1nr9B1 LEU 11 HG -0.00 -0.05 0.06 -0.04 1.64 1.60 1nr9B1 LEU 11 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1nr9B1 LEU 11 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1nr9B1 LEU 12 H 0.12 0.61 0.16 -0.55 8.37 8.72 1nr9B1 LEU 12 HA 0.03 0.07 0.66 -0.75 4.35 4.36 1nr9B1 LEU 12 HB2 0.23 0.04 -0.06 -0.04 1.64 1.81 1nr9B1 LEU 12 HB3 0.21 -0.02 -0.04 -0.04 1.64 1.76 1nr9B1 LEU 12 HG 0.17 -0.03 -0.32 -0.04 1.64 1.42 1nr9B1 LEU 12 HD13 0.19 0.01 -0.22 -0.04 0.93 0.87 1nr9B1 LEU 12 HD23 0.14 0.00 -0.16 -0.04 0.89 0.83 1nr9B1 ASP 13 H -0.22 0.12 0.08 -0.55 8.40 7.83 1nr9B1 ASP 13 HA -0.09 0.15 0.48 -0.75 4.63 4.42 1nr9B1 ASP 13 HB2 -0.18 -0.03 0.14 -0.04 2.71 2.60 1nr9B1 ASP 13 HB3 -0.33 0.02 0.18 -0.04 2.70 2.53 1nr9B1 TYR 14 H 0.08 0.30 -0.63 -0.55 8.29 7.49 1nr9B1 TYR 14 HA 0.01 0.21 0.94 -0.75 4.56 4.97 1nr9B1 TYR 14 HB2 -0.07 -0.04 -0.01 -0.04 3.06 2.90 1nr9B1 TYR 14 HB3 -0.06 0.08 -0.09 -0.04 2.98 2.86 1nr9B1 TYR 14 HD2 -0.08 -0.01 -0.10 -0.04 7.15 6.91 1nr9B1 TYR 14 HE2 -0.07 0.06 -0.00 -0.04 6.85 6.80 1nr9B1 PRO 15 HA 0.10 0.05 0.42 -0.51 4.44 4.49 1nr9B1 PRO 15 HB2 0.08 0.05 -0.08 -0.04 2.28 2.29 1nr9B1 PRO 15 HB3 0.06 -0.01 0.11 -0.04 2.02 2.13 1nr9B1 PRO 15 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 1nr9B1 PRO 15 HG3 0.06 -0.00 0.04 -0.04 2.03 2.08 1nr9B1 PRO 15 HD2 0.14 0.39 0.02 -0.04 3.68 4.19 1nr9B1 PRO 15 HD3 0.13 0.13 0.18 -0.04 3.65 4.05 1nr9B1 VAL 16 H 0.07 0.20 0.19 -0.55 8.24 8.15 1nr9B1 VAL 16 HA 0.25 0.27 0.79 -0.75 4.13 4.69 1nr9B1 VAL 16 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 1nr9B1 VAL 16 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 1nr9B1 VAL 16 HG23 -0.27 0.03 -0.13 -0.04 0.95 0.53 1nr9B1 SER 17 H 0.09 0.21 -0.02 -0.55 8.46 8.20 1nr9B1 SER 17 HA 0.03 0.13 0.79 -0.75 4.49 4.69 1nr9B1 SER 17 HB2 0.04 0.05 -0.37 -0.04 3.95 3.63 1nr9B1 SER 17 HB3 0.02 -0.10 -0.00 -0.04 3.93 3.81 1nr9B1 LYS 18 H 0.01 0.13 0.16 -0.55 8.42 8.17 1nr9B1 LYS 18 HA -0.03 0.28 0.88 -0.75 4.32 4.69 1nr9B1 LYS 18 HB2 -0.09 0.01 0.07 -0.04 1.87 1.82 1nr9B1 LYS 18 HB3 -0.05 -0.01 -0.16 -0.04 1.79 1.53 1nr9B1 LYS 18 HG2 -0.03 -0.10 -0.03 -0.04 1.46 1.25 1nr9B1 LYS 18 HG3 -0.07 0.03 -0.27 -0.04 1.46 1.11 1nr9B1 LYS 18 HD2 -0.18 0.02 -0.14 -0.04 1.69 1.35 1nr9B1 LYS 18 HD3 -0.08 -0.02 -0.10 -0.04 1.68 1.44 1nr9B1 LYS 18 HE2 -0.04 -0.06 -0.07 -0.04 2.99 2.77 1nr9B1 LYS 18 HE3 -0.06 0.04 -0.13 -0.04 2.99 2.80 1nr9B1 VAL 19 H -0.07 0.34 0.18 -0.55 8.24 8.13 1nr9B1 VAL 19 HA -0.05 0.53 0.98 -0.75 4.13 4.84 1nr9B1 VAL 19 HB -0.04 -0.11 0.13 -0.04 2.12 2.06 1nr9B1 VAL 19 HG13 -0.04 -0.00 -0.27 -0.04 0.97 0.62 1nr9B1 VAL 19 HG23 -0.03 0.00 -0.33 -0.04 0.95 0.55 1nr9B1 VAL 20 H -0.09 0.40 0.30 -0.55 8.24 8.30 1nr9B1 VAL 20 HA -0.25 0.17 0.87 -0.75 4.13 4.16 1nr9B1 VAL 20 HB -0.06 -0.02 0.10 -0.04 2.12 2.09 1nr9B1 VAL 20 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 1nr9B1 VAL 20 HG23 -0.14 -0.01 -0.09 -0.04 0.95 0.66 1nr9B1 CYS 21 H -0.52 0.63 0.36 -0.55 8.50 8.42 1nr9B1 CYS 21 HA -0.21 0.23 1.06 -0.75 4.58 4.90 1nr9B1 CYS 21 HB2 -1.36 -0.01 -0.17 -0.04 2.97 1.39 1nr9B1 CYS 21 HB3 -0.20 0.03 0.01 -0.04 2.97 2.77 1nr9B1 VAL 22 H -0.11 0.36 0.15 -0.55 8.24 8.08 1nr9B1 VAL 22 HA -0.12 0.30 0.87 -0.75 4.13 4.43 1nr9B1 VAL 22 HB 0.04 0.21 0.09 -0.04 2.12 2.42 1nr9B1 VAL 22 HG13 0.01 -0.07 -0.02 -0.04 0.97 0.85 1nr9B1 VAL 22 HG23 -0.04 -0.01 0.07 -0.04 0.95 0.93 1nr9B1 GLY 23 H 0.08 0.18 0.21 -0.55 8.43 8.35 1nr9B1 GLY 23 HA2 0.58 0.10 0.46 -0.51 4.01 4.64 1nr9B1 GLY 23 HA3 0.31 -0.07 0.37 -0.51 4.01 4.11 1nr9B1 SER 24 H 0.16 0.11 0.19 -0.55 8.46 8.38 1nr9B1 SER 24 HA 0.17 0.15 0.81 -0.75 4.49 4.86 1nr9B1 SER 24 HB2 0.13 0.02 0.05 -0.04 3.95 4.11 1nr9B1 SER 24 HB3 0.12 -0.02 0.15 -0.04 3.93 4.14 1nr9B1 ASN 25 H 0.21 0.10 0.15 -0.55 8.53 8.44 1nr9B1 ASN 25 HA 0.07 0.12 0.56 -0.75 4.76 4.76 1nr9B1 ASN 25 HB2 0.10 0.05 -0.43 -0.04 2.88 2.56 1nr9B1 ASN 25 HB3 0.09 -0.06 -0.17 -0.04 2.79 2.60 1nr9B1 ASN 25 HD21 -0.05 0.22 -0.03 -0.04 7.03 7.14 1nr9B1 ASN 25 HD22 -0.07 -0.09 -0.26 -0.04 7.74 7.28 1nr9B1 TYR 26 H 0.20 0.06 0.14 -0.55 8.29 8.14 1nr9B1 TYR 26 HA 0.02 0.51 0.87 -0.75 4.56 5.21 1nr9B1 TYR 26 HB2 0.04 0.11 -0.02 -0.04 3.06 3.16 1nr9B1 TYR 26 HB3 0.03 -0.09 -0.05 -0.04 2.98 2.83 1nr9B1 TYR 26 HD2 0.04 -0.11 -0.26 -0.04 7.15 6.78 1nr9B1 TYR 26 HE2 0.05 0.04 -0.43 -0.04 6.85 6.47 1nr9B1 ALA 27 H 0.13 0.30 0.15 -0.55 8.40 8.44 1nr9B1 ALA 27 HA 0.08 0.01 0.24 -0.75 4.34 3.92 1nr9B1 ALA 27 HB3 0.03 0.08 0.06 -0.04 1.41 1.54 1nr9B1 VAL 37 HA 0.00 -0.02 0.10 -0.75 4.13 3.47 1nr9B1 VAL 37 HB 0.01 -0.03 0.13 -0.04 2.12 2.18 1nr9B1 VAL 37 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1nr9B1 VAL 37 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 1nr9B1 PRO 38 HA 0.00 0.02 0.74 -0.51 4.44 4.70 1nr9B1 PRO 38 HB2 -0.06 0.10 0.02 -0.04 2.28 2.30 1nr9B1 PRO 38 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 1nr9B1 PRO 38 HG2 -0.09 0.02 0.04 -0.04 2.03 1.96 1nr9B1 PRO 38 HG3 -0.13 -0.00 0.04 -0.04 2.03 1.90 1nr9B1 PRO 38 HD2 -0.00 0.01 0.13 -0.04 3.68 3.77 1nr9B1 PRO 38 HD3 -0.03 0.23 0.14 -0.04 3.65 3.95 1nr9B1 GLU 39 H 0.03 0.05 0.14 -0.55 8.60 8.27 1nr9B1 GLU 39 HA 0.02 -0.04 0.35 -0.75 4.29 3.87 1nr9B1 GLU 39 HB2 0.03 -0.04 0.15 -0.04 2.09 2.18 1nr9B1 GLU 39 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 1nr9B1 GLU 39 HG2 0.00 0.11 0.01 -0.04 2.34 2.43 1nr9B1 GLU 39 HG3 0.02 -0.05 0.08 -0.04 2.34 2.34 1nr9B1 GLU 40 H -0.01 -0.02 0.15 -0.55 8.60 8.17 1nr9B1 GLU 40 HA -0.15 0.14 0.43 -0.75 4.29 3.95 1nr9B1 GLU 40 HB2 -0.46 0.06 0.15 -0.04 2.09 1.79 1nr9B1 GLU 40 HB3 -0.03 -0.05 0.14 -0.04 1.99 2.01 1nr9B1 GLU 40 HG2 0.01 -0.12 0.08 -0.04 2.34 2.27 1nr9B1 GLU 40 HG3 -0.03 0.15 -0.13 -0.04 2.34 2.28 1nr9B1 PRO 41 HA -0.33 0.03 0.50 -0.51 4.44 4.14 1nr9B1 PRO 41 HB2 -0.46 0.00 -0.01 -0.04 2.28 1.77 1nr9B1 PRO 41 HB3 -0.37 0.07 0.08 -0.04 2.02 1.76 1nr9B1 PRO 41 HG2 -0.83 0.02 0.09 -0.04 2.03 1.27 1nr9B1 PRO 41 HG3 -1.80 0.04 0.11 -0.04 2.03 0.34 1nr9B1 PRO 41 HD2 -1.73 0.06 0.20 -0.04 3.68 2.17 1nr9B1 PRO 41 HD3 -0.90 0.12 0.22 -0.04 3.65 3.05 1nr9B1 VAL 42 H -0.08 0.08 0.27 -0.55 8.24 7.96 1nr9B1 VAL 42 HA -0.11 0.11 0.63 -0.75 4.13 4.01 1nr9B1 VAL 42 HB 0.04 -0.25 0.28 -0.04 2.12 2.16 1nr9B1 VAL 42 HG13 -0.15 0.02 -0.08 -0.04 0.97 0.71 1nr9B1 VAL 42 HG23 0.01 0.03 0.08 -0.04 0.95 1.04 1nr9B1 LEU 43 H -0.14 0.16 0.15 -0.55 8.37 7.99 1nr9B1 LEU 43 HA -0.17 0.47 1.25 -0.75 4.35 5.14 1nr9B1 LEU 43 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.53 1nr9B1 LEU 43 HB3 0.03 0.03 -0.03 -0.04 1.64 1.62 1nr9B1 LEU 43 HG 0.02 0.08 -0.37 -0.04 1.64 1.32 1nr9B1 LEU 43 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.91 1nr9B1 LEU 43 HD23 -0.02 0.07 -0.28 -0.04 0.89 0.62 1nr9B1 PHE 44 H -0.56 0.54 0.27 -0.55 8.34 8.03 1nr9B1 PHE 44 HA -0.14 0.10 0.71 -0.75 4.62 4.53 1nr9B1 PHE 44 HB2 -0.02 -0.08 0.03 -0.04 3.15 3.04 1nr9B1 PHE 44 HB3 -0.21 0.01 -0.15 -0.04 3.06 2.67 1nr9B1 PHE 44 HD2 -0.02 -0.04 -0.40 -0.04 7.28 6.79 1nr9B1 PHE 44 HE2 0.12 0.05 -0.32 -0.04 7.38 7.18 1nr9B1 PHE 44 HZ 0.11 0.07 -0.18 -0.04 7.32 7.27 1nr9B1 ILE 45 H 0.12 0.15 0.14 -0.55 8.25 8.12 1nr9B1 ILE 45 HA -0.12 0.39 1.11 -0.75 4.18 4.81 1nr9B1 ILE 45 HB -0.15 -0.08 -0.01 -0.04 1.89 1.61 1nr9B1 ILE 45 HG12 -0.45 0.06 -0.13 -0.04 1.49 0.93 1nr9B1 ILE 45 HG13 -0.41 -0.14 -0.70 -0.04 1.21 -0.09 1nr9B1 ILE 45 HG23 -0.15 0.01 -0.23 -0.04 0.93 0.53 1nr9B1 ILE 45 HD13 -1.07 -0.01 -0.13 -0.04 0.88 -0.37 1nr9B1 LYS 46 H -0.03 0.63 0.31 -0.55 8.42 8.78 1nr9B1 LYS 46 HA 0.01 0.15 0.83 -0.75 4.32 4.56 1nr9B1 LYS 46 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 1nr9B1 LYS 46 HB3 -0.05 0.06 -0.03 -0.04 1.79 1.73 1nr9B1 LYS 46 HG2 0.05 0.27 -0.11 -0.04 1.46 1.62 1nr9B1 LYS 46 HG3 0.19 -0.13 -0.20 -0.04 1.46 1.28 1nr9B1 LYS 46 HD2 0.01 -0.12 -0.14 -0.04 1.69 1.40 1nr9B1 LYS 46 HD3 -0.07 0.00 -0.22 -0.04 1.68 1.36 1nr9B1 LYS 46 HE2 0.24 -0.14 -0.10 -0.04 2.99 2.95 1nr9B1 LYS 46 HE3 0.04 -0.08 -0.00 -0.04 2.99 2.91 1nr9B1 PRO 47 HA -0.03 0.14 0.60 -0.51 4.44 4.65 1nr9B1 PRO 47 HB2 -0.01 -0.08 0.10 -0.04 2.28 2.25 1nr9B1 PRO 47 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 1nr9B1 PRO 47 HG2 -0.03 -0.09 -0.06 -0.04 2.03 1.81 1nr9B1 PRO 47 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 1nr9B1 PRO 47 HD2 -0.04 0.19 0.27 -0.04 3.68 4.07 1nr9B1 PRO 47 HD3 -0.01 0.14 0.23 -0.04 3.65 3.96 1nr9B1 GLU 48 H -0.01 0.22 0.23 -0.55 8.60 8.49 1nr9B1 GLU 48 HA -0.02 0.06 0.25 -0.75 4.29 3.83 1nr9B1 GLU 48 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 1nr9B1 GLU 48 HB3 0.00 -0.09 0.15 -0.04 1.99 2.02 1nr9B1 GLU 48 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.00 1nr9B1 GLU 48 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1nr9B1 THR 49 H -0.01 0.03 -0.33 -0.55 8.28 7.42 1nr9B1 THR 49 HA -0.00 0.17 0.42 -0.75 4.39 4.23 1nr9B1 THR 49 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 1nr9B1 THR 49 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1nr9B1 ALA 50 H -0.06 0.60 -0.51 -0.55 8.40 7.88 1nr9B1 ALA 50 HA -0.10 -0.19 0.85 -0.75 4.34 4.14 1nr9B1 ALA 50 HB3 -0.13 0.04 -0.08 -0.04 1.41 1.20 1nr9B1 LEU 51 H -0.10 0.34 -0.14 -0.55 8.37 7.92 1nr9B1 LEU 51 HA -0.26 0.26 0.56 -0.75 4.35 4.15 1nr9B1 LEU 51 HB2 -0.17 0.18 0.13 -0.04 1.64 1.74 1nr9B1 LEU 51 HB3 -0.88 -0.03 -0.11 -0.04 1.64 0.58 1nr9B1 LEU 51 HG -0.15 -0.03 -0.16 -0.04 1.64 1.25 1nr9B1 LEU 51 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1nr9B1 LEU 51 HD23 -0.35 0.04 -0.10 -0.04 0.89 0.43 1nr9B1 CYS 52 H -0.23 0.46 0.25 -0.55 8.50 8.44 1nr9B1 CYS 52 HA 0.08 0.19 0.65 -0.75 4.58 4.74 1nr9B1 CYS 52 HB2 0.04 -0.05 0.08 -0.04 2.97 3.00 1nr9B1 CYS 52 HB3 0.00 0.06 -0.19 -0.04 2.97 2.80 1nr9B1 ASP 53 H 0.13 0.18 0.15 -0.55 8.40 8.30 1nr9B1 ASP 53 HA 0.28 0.23 0.72 -0.75 4.63 5.10 1nr9B1 ASP 53 HB2 0.13 0.07 0.13 -0.04 2.71 3.00 1nr9B1 ASP 53 HB3 0.06 -0.01 0.20 -0.04 2.70 2.91 1nr9B1 LEU 54 H 0.08 0.73 0.27 -0.55 8.37 8.90 1nr9B1 LEU 54 HA 0.02 0.16 0.38 -0.75 4.35 4.17 1nr9B1 LEU 54 HB2 0.01 -0.06 -0.37 -0.04 1.64 1.19 1nr9B1 LEU 54 HB3 0.01 -0.00 -0.33 -0.04 1.64 1.28 1nr9B1 LEU 54 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1nr9B1 LEU 54 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1nr9B1 LEU 54 HD23 0.03 -0.00 -0.30 -0.04 0.89 0.58 1nr9B1 ARG 55 H 0.00 0.04 -0.26 -0.55 8.46 7.69 1nr9B1 ARG 55 HA -0.04 0.09 0.46 -0.75 4.34 4.09 1nr9B1 ARG 55 HB2 -0.07 -0.02 0.01 -0.04 1.90 1.78 1nr9B1 ARG 55 HB3 -0.08 0.01 0.06 -0.04 1.80 1.74 1nr9B1 ARG 55 HG2 -0.19 0.01 0.06 -0.04 1.67 1.50 1nr9B1 ARG 55 HG3 -0.13 -0.08 0.04 -0.04 1.67 1.45 1nr9B1 ARG 55 HD2 -0.18 0.00 0.03 -0.04 3.22 3.04 1nr9B1 ARG 55 HD3 -0.27 0.05 0.04 -0.04 3.22 3.00 1nr9B1 GLN 56 H 0.00 0.19 -0.42 -0.55 8.47 7.70 1nr9B1 GLN 56 HA -0.01 0.13 0.76 -0.75 4.36 4.49 1nr9B1 GLN 56 HB2 0.01 0.12 0.08 -0.04 2.15 2.32 1nr9B1 GLN 56 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 1nr9B1 GLN 56 HG2 -0.02 0.00 -0.00 -0.04 2.40 2.34 1nr9B1 GLN 56 HG3 -0.02 -0.09 -0.04 -0.04 2.39 2.19 1nr9B1 GLN 56 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1nr9B1 GLN 56 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1nr9B1 PRO 57 HA 0.01 0.04 0.58 -0.51 4.44 4.56 1nr9B1 PRO 57 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.19 1nr9B1 PRO 57 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 1nr9B1 PRO 57 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1nr9B1 PRO 57 HG3 0.00 -0.00 0.07 -0.04 2.03 2.06 1nr9B1 PRO 57 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 1nr9B1 PRO 57 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 1nr9B1 LEU 58 H 0.02 0.60 0.42 -0.55 8.37 8.87 1nr9B1 LEU 58 HA 0.03 0.13 0.59 -0.75 4.35 4.34 1nr9B1 LEU 58 HB2 0.04 -0.11 0.00 -0.04 1.64 1.53 1nr9B1 LEU 58 HB3 0.05 0.07 -0.05 -0.04 1.64 1.67 1nr9B1 LEU 58 HG 0.03 0.05 0.05 -0.04 1.64 1.73 1nr9B1 LEU 58 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1nr9B1 LEU 58 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 1nr9B1 ALA 59 H 0.05 0.28 0.15 -0.55 8.40 8.34 1nr9B1 ALA 59 HA 0.04 0.04 0.92 -0.75 4.34 4.59 1nr9B1 ALA 59 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 1nr9B1 ILE 60 H 0.04 0.15 0.09 -0.55 8.25 7.98 1nr9B1 ILE 60 HA 0.14 0.32 0.86 -0.75 4.18 4.75 1nr9B1 ILE 60 HB 0.05 0.09 -0.01 -0.04 1.89 1.98 1nr9B1 ILE 60 HG12 0.04 -0.09 -0.08 -0.04 1.49 1.32 1nr9B1 ILE 60 HG13 0.01 0.00 -0.26 -0.04 1.21 0.93 1nr9B1 ILE 60 HG23 0.11 -0.00 -0.31 -0.04 0.93 0.69 1nr9B1 ILE 60 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.65 1nr9B1 PRO 61 HA -0.05 0.03 0.50 -0.51 4.44 4.41 1nr9B1 PRO 61 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.15 1nr9B1 PRO 61 HB3 0.04 -0.01 0.05 -0.04 2.02 2.06 1nr9B1 PRO 61 HG2 -0.63 0.07 -0.01 -0.04 2.03 1.42 1nr9B1 PRO 61 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.03 1nr9B1 PRO 61 HD2 -0.19 0.10 0.10 -0.04 3.68 3.65 1nr9B1 PRO 61 HD3 0.05 0.26 0.14 -0.04 3.65 4.06 1nr9B1 SER 62 H -0.14 0.09 0.19 -0.55 8.46 8.05 1nr9B1 SER 62 HA -0.07 0.31 0.96 -0.75 4.49 4.93 1nr9B1 SER 62 HB2 -0.06 -0.02 0.15 -0.04 3.95 3.98 1nr9B1 SER 62 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 1nr9B1 ASP 63 H -0.34 0.06 0.01 -0.55 8.40 7.58 1nr9B1 ASP 63 HA -0.18 0.24 0.94 -0.75 4.63 4.87 1nr9B1 ASP 63 HB2 -0.56 -0.01 0.10 -0.04 2.71 2.21 1nr9B1 ASP 63 HB3 -0.34 0.04 0.22 -0.04 2.70 2.57 1nr9B1 PHE 64 H -0.08 0.20 -0.29 -0.55 8.34 7.62 1nr9B1 PHE 64 HA -0.08 0.20 0.78 -0.75 4.62 4.76 1nr9B1 PHE 64 HB2 -0.19 0.04 -0.08 -0.04 3.15 2.88 1nr9B1 PHE 64 HB3 -0.15 0.00 0.14 -0.04 3.06 3.01 1nr9B1 PHE 64 HD2 -0.14 0.03 0.04 -0.04 7.28 7.17 1nr9B1 PHE 64 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.28 1nr9B1 PHE 64 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.22 1nr9B1 GLY 65 H -0.01 0.07 -0.08 -0.55 8.43 7.86 1nr9B1 GLY 65 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1nr9B1 GLY 65 HA3 -0.02 0.09 0.64 -0.51 4.01 4.21 1nr9B1 SER 66 H -0.05 0.03 0.16 -0.55 8.46 8.05 1nr9B1 SER 66 HA -0.00 0.10 0.40 -0.75 4.49 4.23 1nr9B1 SER 66 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 1nr9B1 SER 66 HB3 -0.14 -0.15 0.10 -0.04 3.93 3.70 1nr9B1 VAL 67 H 0.07 0.15 0.18 -0.55 8.24 8.09 1nr9B1 VAL 67 HA -0.02 0.22 0.98 -0.75 4.13 4.56 1nr9B1 VAL 67 HB 0.05 0.07 0.24 -0.04 2.12 2.43 1nr9B1 VAL 67 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.87 1nr9B1 VAL 67 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 1nr9B1 HIS 68 H 0.06 0.64 0.32 -0.55 8.41 8.88 1nr9B1 HIS 68 HA -0.08 0.25 1.00 -0.75 4.63 5.04 1nr9B1 HIS 68 HB2 -0.07 -0.01 0.03 -0.04 3.26 3.17 1nr9B1 HIS 68 HB3 -0.17 0.10 -0.01 -0.04 3.20 3.08 1nr9B1 HIS 68 HD2 -0.05 -0.09 -0.56 -0.04 6.97 6.22 1nr9B1 HIS 68 HE1 -0.06 0.03 -0.10 -0.04 7.75 7.57 1nr9B1 HIS 69 H -0.50 0.46 0.29 -0.55 8.41 8.11 1nr9B1 HIS 69 HA 0.07 0.16 0.71 -0.75 4.63 4.81 1nr9B1 HIS 69 HB2 0.03 -0.05 -0.12 -0.04 3.26 3.08 1nr9B1 HIS 69 HB3 0.04 0.03 -0.13 -0.04 3.20 3.09 1nr9B1 HIS 69 HD2 -0.02 0.15 -0.24 -0.04 6.97 6.82 1nr9B1 HIS 69 HE1 -0.04 0.13 -0.16 -0.04 7.75 7.65 1nr9B1 GLU 70 H 0.14 0.17 -0.12 -0.55 8.60 8.25 1nr9B1 GLU 70 HA 0.10 0.10 0.68 -0.75 4.29 4.42 1nr9B1 GLU 70 HB2 0.09 0.33 0.04 -0.04 2.09 2.51 1nr9B1 GLU 70 HB3 0.09 -0.01 -0.07 -0.04 1.99 1.96 1nr9B1 GLU 70 HG2 0.06 -0.01 0.01 -0.04 2.34 2.36 1nr9B1 GLU 70 HG3 0.05 -0.01 -0.24 -0.04 2.34 2.10 1nr9B1 VAL 71 H 0.09 0.12 -0.01 -0.55 8.24 7.89 1nr9B1 VAL 71 HA 0.05 0.25 0.73 -0.75 4.13 4.40 1nr9B1 VAL 71 HB 0.04 -0.06 -0.04 -0.04 2.12 2.01 1nr9B1 VAL 71 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1nr9B1 VAL 71 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 1nr9B1 GLU 72 H 0.03 0.52 0.38 -0.55 8.60 8.98 1nr9B1 GLU 72 HA 0.05 0.23 0.79 -0.75 4.29 4.61 1nr9B1 GLU 72 HB2 0.05 -0.01 -0.21 -0.04 2.09 1.87 1nr9B1 GLU 72 HB3 0.07 -0.12 -0.04 -0.04 1.99 1.86 1nr9B1 GLU 72 HG2 0.09 0.30 -0.74 -0.04 2.34 1.95 1nr9B1 GLU 72 HG3 0.07 -0.04 -0.93 -0.04 2.34 1.40 1nr9B1 LEU 73 H 0.08 0.17 0.22 -0.55 8.37 8.30 1nr9B1 LEU 73 HA -0.11 0.19 0.88 -0.75 4.35 4.55 1nr9B1 LEU 73 HB2 0.09 -0.01 0.09 -0.04 1.64 1.78 1nr9B1 LEU 73 HB3 0.09 -0.06 0.21 -0.04 1.64 1.84 1nr9B1 LEU 73 HG 0.06 0.09 -0.23 -0.04 1.64 1.53 1nr9B1 LEU 73 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 1nr9B1 LEU 73 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 1nr9B1 ALA 74 H -0.15 1.03 0.41 -0.55 8.40 9.15 1nr9B1 ALA 74 HA 0.03 0.24 0.78 -0.75 4.34 4.64 1nr9B1 ALA 74 HB3 0.03 -0.03 -0.24 -0.04 1.41 1.13 1nr9B1 VAL 75 H 0.01 0.57 0.30 -0.55 8.24 8.57 1nr9B1 VAL 75 HA -0.21 0.26 1.07 -0.75 4.13 4.49 1nr9B1 VAL 75 HB -0.10 -0.01 0.17 -0.04 2.12 2.13 1nr9B1 VAL 75 HG13 -0.35 -0.00 -0.07 -0.04 0.97 0.51 1nr9B1 VAL 75 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 1nr9B1 LEU 76 H -0.47 0.45 0.09 -0.55 8.37 7.89 1nr9B1 LEU 76 HA -0.57 0.21 0.70 -0.75 4.35 3.93 1nr9B1 LEU 76 HB2 -2.23 0.03 -0.14 -0.04 1.64 -0.74 1nr9B1 LEU 76 HB3 -0.86 -0.13 -0.03 -0.04 1.64 0.59 1nr9B1 LEU 76 HG -0.86 -0.04 -0.45 -0.04 1.64 0.25 1nr9B1 LEU 76 HD13 -0.91 0.04 -0.13 -0.04 0.93 -0.11 1nr9B1 LEU 76 HD23 -0.65 -0.02 -0.20 -0.04 0.89 -0.01 1nr9B1 ILE 77 H -0.33 0.66 0.30 -0.55 8.25 8.34 1nr9B1 ILE 77 HA -0.25 0.01 0.54 -0.75 4.18 3.72 1nr9B1 ILE 77 HB -0.18 0.22 0.15 -0.04 1.89 2.05 1nr9B1 ILE 77 HG12 -0.09 -0.01 -0.08 -0.04 1.49 1.27 1nr9B1 ILE 77 HG13 -0.11 -0.00 -0.09 -0.04 1.21 0.97 1nr9B1 ILE 77 HG23 -0.12 -0.06 -0.40 -0.04 0.93 0.31 1nr9B1 ILE 77 HD13 -0.15 -0.01 -0.17 -0.04 0.88 0.50 1nr9B1 GLY 78 H -0.21 0.71 0.33 -0.55 8.43 8.72 1nr9B1 GLY 78 HA2 -0.52 0.08 0.86 -0.51 4.01 3.93 1nr9B1 GLY 78 HA3 -0.19 0.05 0.34 -0.51 4.01 3.70 1nr9B1 ALA 79 H -0.09 0.22 -0.02 -0.55 8.40 7.96 1nr9B1 ALA 79 HA -0.00 0.01 0.52 -0.75 4.34 4.12 1nr9B1 ALA 79 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 1nr9B1 THR 80 H -0.02 0.07 0.12 -0.55 8.28 7.90 1nr9B1 THR 80 HA -0.03 0.28 0.45 -0.75 4.39 4.35 1nr9B1 THR 80 HB -0.04 -0.04 0.09 -0.04 4.32 4.30 1nr9B1 THR 80 HG23 -0.04 0.00 -0.22 -0.04 1.22 0.93 1nr9B1 LEU 81 H -0.03 0.65 0.35 -0.55 8.37 8.80 1nr9B1 LEU 81 HA -0.06 0.07 0.79 -0.75 4.35 4.40 1nr9B1 LEU 81 HB2 -0.02 0.01 0.17 -0.04 1.64 1.75 1nr9B1 LEU 81 HB3 -0.01 0.05 -0.00 -0.04 1.64 1.63 1nr9B1 LEU 81 HG 0.01 -0.11 -0.15 -0.04 1.64 1.36 1nr9B1 LEU 81 HD13 -0.02 0.14 -0.33 -0.04 0.93 0.67 1nr9B1 LEU 81 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1nr9B1 ARG 82 H -0.08 0.23 0.03 -0.55 8.46 8.09 1nr9B1 ARG 82 HA -0.05 0.25 0.73 -0.75 4.34 4.52 1nr9B1 ARG 82 HB2 -0.05 -0.01 -0.26 -0.04 1.90 1.55 1nr9B1 ARG 82 HB3 -0.07 -0.03 0.01 -0.04 1.80 1.67 1nr9B1 ARG 82 HG2 -0.06 0.14 -0.01 -0.04 1.67 1.70 1nr9B1 ARG 82 HG3 -0.04 -0.05 -0.02 -0.04 1.67 1.52 1nr9B1 ARG 82 HD2 -0.05 -0.06 -0.07 -0.04 3.22 3.00 1nr9B1 ARG 82 HD3 -0.06 0.00 -0.22 -0.04 3.22 2.90 1nr9B1 GLN 83 H -0.08 0.61 -0.05 -0.55 8.47 8.41 1nr9B1 GLN 83 HA -0.09 0.11 0.17 -0.75 4.36 3.79 1nr9B1 GLN 83 HB2 -0.06 0.10 -0.08 -0.04 2.15 2.07 1nr9B1 GLN 83 HB3 -0.07 -0.05 0.16 -0.04 2.02 2.02 1nr9B1 GLN 83 HG2 -0.10 -0.01 -0.16 -0.04 2.40 2.09 1nr9B1 GLN 83 HG3 -0.09 -0.06 -0.08 -0.04 2.39 2.13 1nr9B1 GLN 83 HE21 -0.19 0.03 0.06 -0.04 6.97 6.82 1nr9B1 GLN 83 HE22 -0.12 -0.08 0.01 -0.04 7.69 7.46 1nr9B1 ALA 84 H -0.02 -0.00 -0.62 -0.55 8.40 7.21 1nr9B1 ALA 84 HA 0.12 0.06 0.41 -0.75 4.34 4.18 1nr9B1 ALA 84 HB3 0.06 -0.04 -0.00 -0.04 1.41 1.38 1nr9B1 THR 85 H 0.59 0.02 0.18 -0.55 8.28 8.52 1nr9B1 THR 85 HA 0.02 0.25 0.56 -0.75 4.39 4.47 1nr9B1 THR 85 HB -0.08 -0.02 0.19 -0.04 4.32 4.36 1nr9B1 THR 85 HG23 0.02 0.06 0.07 -0.04 1.22 1.32 1nr9B1 GLU 86 H -0.02 0.21 0.14 -0.55 8.60 8.38 1nr9B1 GLU 86 HA 0.01 0.21 0.40 -0.75 4.29 4.16 1nr9B1 GLU 86 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 1nr9B1 GLU 86 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 1nr9B1 GLU 86 HG2 0.02 0.10 -0.10 -0.04 2.34 2.32 1nr9B1 GLU 86 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1nr9B1 GLU 87 H -0.12 0.02 -0.28 -0.55 8.60 7.67 1nr9B1 GLU 87 HA -0.04 0.15 0.56 -0.75 4.29 4.20 1nr9B1 GLU 87 HB2 -0.27 0.01 -0.01 -0.04 2.09 1.77 1nr9B1 GLU 87 HB3 -0.09 0.07 0.01 -0.04 1.99 1.94 1nr9B1 GLU 87 HG2 -0.06 0.05 -0.04 -0.04 2.34 2.25 1nr9B1 GLU 87 HG3 -0.11 -0.11 0.03 -0.04 2.34 2.12 1nr9B1 HIS 88 H -0.22 0.02 -0.21 -0.55 8.41 7.45 1nr9B1 HIS 88 HA -0.01 0.09 0.31 -0.75 4.63 4.27 1nr9B1 HIS 88 HB2 -0.01 0.11 0.06 -0.04 3.26 3.39 1nr9B1 HIS 88 HB3 -0.01 0.12 -0.03 -0.04 3.20 3.24 1nr9B1 HIS 88 HD2 -0.01 0.06 -0.03 -0.04 6.97 6.95 1nr9B1 HIS 88 HE1 -0.01 0.07 0.04 -0.04 7.75 7.80 1nr9B1 VAL 89 H 0.07 0.28 -0.35 -0.55 8.24 7.70 1nr9B1 VAL 89 HA 0.02 0.08 0.23 -0.75 4.13 3.72 1nr9B1 VAL 89 HB 0.02 0.00 0.07 -0.04 2.12 2.17 1nr9B1 VAL 89 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1nr9B1 VAL 89 HG23 0.04 0.11 -0.13 -0.04 0.95 0.93 1nr9B1 ARG 90 H 0.02 0.36 -0.18 -0.55 8.46 8.10 1nr9B1 ARG 90 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 1nr9B1 ARG 90 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 1nr9B1 ARG 90 HB3 0.03 -0.01 0.02 -0.04 1.80 1.79 1nr9B1 ARG 90 HG2 0.03 -0.07 0.07 -0.04 1.67 1.66 1nr9B1 ARG 90 HG3 0.01 0.34 0.20 -0.04 1.67 2.17 1nr9B1 ARG 90 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1nr9B1 ARG 90 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1nr9B1 LYS 91 H 0.02 0.47 -0.24 -0.55 8.42 8.11 1nr9B1 LYS 91 HA 0.02 0.03 0.44 -0.75 4.32 4.06 1nr9B1 LYS 91 HB2 0.05 0.07 0.04 -0.04 1.87 1.98 1nr9B1 LYS 91 HB3 0.03 -0.06 0.13 -0.04 1.79 1.85 1nr9B1 LYS 91 HG2 0.02 -0.04 0.01 -0.04 1.46 1.40 1nr9B1 LYS 91 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 1nr9B1 LYS 91 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 1nr9B1 LYS 91 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 1nr9B1 LYS 91 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nr9B1 LYS 91 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nr9B1 ALA 92 H 0.00 0.43 -0.74 -0.55 8.40 7.54 1nr9B1 ALA 92 HA -0.02 0.14 0.98 -0.75 4.34 4.69 1nr9B1 ALA 92 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1nr9B1 ILE 93 H -0.05 0.33 0.13 -0.55 8.25 8.10 1nr9B1 ILE 93 HA -0.21 0.00 0.61 -0.75 4.18 3.83 1nr9B1 ILE 93 HB -0.30 -0.01 0.03 -0.04 1.89 1.56 1nr9B1 ILE 93 HG12 -0.04 0.13 0.11 -0.04 1.49 1.65 1nr9B1 ILE 93 HG13 -0.26 -0.08 -0.23 -0.04 1.21 0.60 1nr9B1 ILE 93 HG23 -0.07 0.05 -0.02 -0.04 0.93 0.84 1nr9B1 ILE 93 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1nr9B1 ALA 94 H -0.34 0.85 0.43 -0.55 8.40 8.80 1nr9B1 ALA 94 HA -0.08 0.18 0.95 -0.75 4.34 4.63 1nr9B1 ALA 94 HB3 -0.25 0.01 0.00 -0.04 1.41 1.13 1nr9B1 GLY 95 H -0.44 0.27 0.17 -0.55 8.43 7.88 1nr9B1 GLY 95 HA2 0.02 0.15 0.35 -0.51 4.01 4.02 1nr9B1 GLY 95 HA3 -0.03 0.02 0.25 -0.51 4.01 3.74 1nr9B1 TYR 96 H 0.35 0.33 0.27 -0.55 8.29 8.69 1nr9B1 TYR 96 HA 0.11 0.37 1.06 -0.75 4.56 5.35 1nr9B1 TYR 96 HB2 -0.21 -0.03 0.03 -0.04 3.06 2.81 1nr9B1 TYR 96 HB3 -0.22 0.06 0.11 -0.04 2.98 2.90 1nr9B1 TYR 96 HD2 -0.18 0.07 -0.09 -0.04 7.15 6.91 1nr9B1 TYR 96 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 1nr9B1 GLY 97 H -0.10 0.73 0.41 -0.55 8.43 8.92 1nr9B1 GLY 97 HA2 -0.40 0.12 0.63 -0.51 4.01 3.85 1nr9B1 GLY 97 HA3 -0.54 0.13 0.23 -0.51 4.01 3.31 1nr9B1 VAL 98 H -0.17 0.16 0.19 -0.55 8.24 7.87 1nr9B1 VAL 98 HA -0.24 0.32 1.13 -0.75 4.13 4.59 1nr9B1 VAL 98 HB 0.05 0.01 -0.16 -0.04 2.12 1.98 1nr9B1 VAL 98 HG13 0.05 0.01 -0.05 -0.04 0.97 0.93 1nr9B1 VAL 98 HG23 0.22 -0.01 -0.04 -0.04 0.95 1.07 1nr9B1 ALA 99 H -0.03 0.52 0.35 -0.55 8.40 8.69 1nr9B1 ALA 99 HA -0.03 0.23 0.79 -0.75 4.34 4.58 1nr9B1 ALA 99 HB3 -0.03 0.01 -0.21 -0.04 1.41 1.14 1nr9B1 LEU 100 H 0.00 0.65 0.16 -0.55 8.37 8.63 1nr9B1 LEU 100 HA 0.06 0.17 0.74 -0.75 4.35 4.57 1nr9B1 LEU 100 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1nr9B1 LEU 100 HB3 0.06 0.04 -0.02 -0.04 1.64 1.67 1nr9B1 LEU 100 HG 0.10 -0.06 -0.13 -0.04 1.64 1.50 1nr9B1 LEU 100 HD13 0.04 0.00 -0.23 -0.04 0.93 0.70 1nr9B1 LEU 100 HD23 0.04 0.00 -0.14 -0.04 0.89 0.74 1nr9B1 ASP 101 H 0.07 0.72 0.11 -0.55 8.40 8.76 1nr9B1 ASP 101 HA 0.05 0.19 0.64 -0.75 4.63 4.76 1nr9B1 ASP 101 HB2 0.11 -0.05 -0.08 -0.04 2.71 2.65 1nr9B1 ASP 101 HB3 0.11 -0.07 0.08 -0.04 2.70 2.78 1nr9B1 LEU 102 H 0.02 0.49 -0.10 -0.55 8.37 8.23 1nr9B1 LEU 102 HA 0.13 0.13 0.50 -0.75 4.35 4.35 1nr9B1 LEU 102 HB2 0.01 0.13 0.02 -0.04 1.64 1.76 1nr9B1 LEU 102 HB3 0.30 -0.06 -0.11 -0.04 1.64 1.73 1nr9B1 LEU 102 HG 0.18 -0.02 -0.11 -0.04 1.64 1.65 1nr9B1 LEU 102 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1nr9B1 LEU 102 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 1nr9B1 THR 103 H 0.14 0.42 0.29 -0.55 8.28 8.57 1nr9B1 THR 103 HA 0.25 0.35 0.96 -0.75 4.39 5.20 1nr9B1 THR 103 HB -0.04 0.10 -0.01 -0.04 4.32 4.32 1nr9B1 THR 103 HG23 0.04 0.03 -0.32 -0.04 1.22 0.93 1nr9B1 LEU 104 H 0.04 0.62 0.25 -0.55 8.37 8.73 1nr9B1 LEU 104 HA -0.13 0.29 0.88 -0.75 4.35 4.64 1nr9B1 LEU 104 HB2 -0.16 -0.04 0.31 -0.04 1.64 1.71 1nr9B1 LEU 104 HB3 -0.17 -0.06 0.15 -0.04 1.64 1.51 1nr9B1 LEU 104 HG -0.51 0.05 -0.03 -0.04 1.64 1.11 1nr9B1 LEU 104 HD13 -0.44 0.04 0.08 -0.04 0.93 0.57 1nr9B1 LEU 104 HD23 -0.28 0.01 -0.09 -0.04 0.89 0.50 1nr9B1 ARG 105 H -0.30 0.24 -0.03 -0.55 8.46 7.82 1nr9B1 ARG 105 HA -0.28 0.11 0.27 -0.75 4.34 3.68 1nr9B1 ARG 105 HB2 -0.67 -0.06 0.02 -0.04 1.90 1.16 1nr9B1 ARG 105 HB3 -0.35 0.02 -0.10 -0.04 1.80 1.33 1nr9B1 ARG 105 HG2 -0.56 0.04 -0.08 -0.04 1.67 1.03 1nr9B1 ARG 105 HG3 -1.16 0.02 -0.09 -0.04 1.67 0.40 1nr9B1 ARG 105 HD2 -0.10 0.02 -0.07 -0.04 3.22 3.03 1nr9B1 ARG 105 HD3 -0.23 -0.04 -0.02 -0.04 3.22 2.90 1nr9B1 ASP 106 H -0.18 0.15 -0.12 -0.55 8.40 7.71 1nr9B1 ASP 106 HA -0.12 0.07 0.41 -0.75 4.63 4.23 1nr9B1 ASP 106 HB2 -0.08 0.13 0.17 -0.04 2.71 2.89 1nr9B1 ASP 106 HB3 -0.07 0.05 0.03 -0.04 2.70 2.67 1nr9B1 VAL 107 H -0.15 0.16 -0.18 -0.55 8.24 7.52 1nr9B1 VAL 107 HA -0.13 0.02 0.38 -0.75 4.13 3.65 1nr9B1 VAL 107 HB -0.18 0.10 0.09 -0.04 2.12 2.09 1nr9B1 VAL 107 HG13 -0.18 0.00 -0.23 -0.04 0.97 0.53 1nr9B1 VAL 107 HG23 -0.17 0.02 0.05 -0.04 0.95 0.81 1nr9B1 GLN 108 H -0.24 0.53 -0.18 -0.55 8.47 8.04 1nr9B1 GLN 108 HA -0.45 0.03 0.44 -0.75 4.36 3.62 1nr9B1 GLN 108 HB2 -0.38 0.01 -0.01 -0.04 2.15 1.72 1nr9B1 GLN 108 HB3 -0.36 0.00 0.04 -0.04 2.02 1.66 1nr9B1 GLN 108 HG2 -0.88 0.04 -0.14 -0.04 2.40 1.38 1nr9B1 GLN 108 HG3 -1.22 -0.04 -0.02 -0.04 2.39 1.07 1nr9B1 GLN 108 HE21 -0.36 0.01 -0.11 -0.04 6.97 6.47 1nr9B1 GLN 108 HE22 -1.64 -0.01 -0.09 -0.04 7.69 5.90 1nr9B1 GLY 109 H -0.22 0.63 -0.06 -0.55 8.43 8.24 1nr9B1 GLY 109 HA2 -0.17 -0.00 0.41 -0.51 4.01 3.74 1nr9B1 GLY 109 HA3 -0.13 -0.04 0.30 -0.51 4.01 3.62 1nr9B1 LYS 110 H -0.13 0.46 -0.22 -0.55 8.42 7.98 1nr9B1 LYS 110 HA -0.06 -0.05 0.22 -0.75 4.32 3.68 1nr9B1 LYS 110 HB2 -0.07 0.02 0.10 -0.04 1.87 1.88 1nr9B1 LYS 110 HB3 -0.09 0.20 0.13 -0.04 1.79 2.00 1nr9B1 LYS 110 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1nr9B1 LYS 110 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.37 1nr9B1 LYS 110 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.56 1nr9B1 LYS 110 HD3 -0.06 0.03 0.02 -0.04 1.68 1.63 1nr9B1 LYS 110 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1nr9B1 LYS 110 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 1nr9B1 LYS 112 HA 0.18 -0.10 0.38 -0.75 4.32 4.02 1nr9B1 LYS 112 HB2 -0.11 0.15 0.13 -0.04 1.87 2.01 1nr9B1 LYS 112 HB3 0.02 -0.09 -0.07 -0.04 1.79 1.60 1nr9B1 LYS 112 HG2 0.22 -0.08 0.04 -0.04 1.46 1.59 1nr9B1 LYS 112 HG3 -0.23 0.02 0.08 -0.04 1.46 1.29 1nr9B1 LYS 112 HD2 -0.21 -0.06 -0.05 -0.04 1.69 1.33 1nr9B1 LYS 112 HD3 -0.32 0.04 -0.13 -0.04 1.68 1.23 1nr9B1 LYS 112 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.92 1nr9B1 LYS 112 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1nr9B1 LYS 113 H -0.03 0.66 -0.44 -0.55 8.42 8.06 1nr9B1 LYS 113 HA 0.02 0.00 0.53 -0.75 4.32 4.11 1nr9B1 LYS 113 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1nr9B1 LYS 113 HB3 -0.00 -0.11 0.11 -0.04 1.79 1.74 1nr9B1 LYS 113 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 1nr9B1 LYS 113 HG3 -0.03 0.29 0.03 -0.04 1.46 1.70 1nr9B1 LYS 113 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1nr9B1 LYS 113 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 1nr9B1 LYS 113 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1nr9B1 LYS 113 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1nr9B1 ALA 114 H 0.01 0.49 0.10 -0.55 8.40 8.45 1nr9B1 ALA 114 HA 0.02 0.14 0.77 -0.75 4.34 4.51 1nr9B1 ALA 114 HB3 0.01 -0.02 0.05 -0.04 1.41 1.40 1nr9B1 GLY 115 H 0.06 0.37 -0.36 -0.55 8.43 7.95 1nr9B1 GLY 115 HA2 0.09 0.07 0.27 -0.51 4.01 3.92 1nr9B1 GLY 115 HA3 0.05 -0.01 0.34 -0.51 4.01 3.87 1nr9B1 GLN 116 H 0.10 0.10 -0.27 -0.55 8.47 7.85 1nr9B1 GLN 116 HA 0.06 0.16 0.79 -0.75 4.36 4.61 1nr9B1 GLN 116 HB2 0.06 0.05 -0.09 -0.04 2.15 2.12 1nr9B1 GLN 116 HB3 0.04 -0.06 0.07 -0.04 2.02 2.03 1nr9B1 GLN 116 HG2 0.03 0.11 -0.26 -0.04 2.40 2.24 1nr9B1 GLN 116 HG3 0.03 -0.08 -0.37 -0.04 2.39 1.93 1nr9B1 GLN 116 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1nr9B1 GLN 116 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1nr9B1 PRO 117 HA 0.07 0.10 0.40 -0.51 4.44 4.50 1nr9B1 PRO 117 HB2 0.07 -0.09 0.01 -0.04 2.28 2.22 1nr9B1 PRO 117 HB3 0.04 0.01 0.15 -0.04 2.02 2.19 1nr9B1 PRO 117 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1nr9B1 PRO 117 HG3 0.03 0.09 0.10 -0.04 2.03 2.20 1nr9B1 PRO 117 HD2 0.05 0.07 0.14 -0.04 3.68 3.90 1nr9B1 PRO 117 HD3 0.04 0.18 0.23 -0.04 3.65 4.05 1nr9B1 TRP 118 H 0.20 0.12 0.17 -0.55 7.97 7.91 1nr9B1 TRP 118 HA -0.08 0.31 0.80 -0.75 4.62 4.89 1nr9B1 TRP 118 HB2 -0.11 -0.01 0.02 -0.04 3.23 3.09 1nr9B1 TRP 118 HB3 -0.22 -0.02 0.02 -0.04 3.23 2.97 1nr9B1 TRP 118 HD1 -0.05 0.14 -0.50 -0.04 7.22 6.77 1nr9B1 TRP 118 HE1 -0.03 0.06 -0.01 -0.04 10.20 10.19 1nr9B1 TRP 118 HE3 -0.56 -0.02 -0.12 -0.04 7.59 6.85 1nr9B1 TRP 118 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1nr9B1 TRP 118 HZ3 -0.07 0.01 -0.10 -0.04 7.13 6.93 1nr9B1 TRP 118 HH2 0.01 -0.04 -0.05 -0.04 7.19 7.08 1nr9B1 GLU 119 H 0.12 0.09 -0.03 -0.55 8.60 8.23 1nr9B1 GLU 119 HA 0.07 0.11 0.37 -0.75 4.29 4.09 1nr9B1 GLU 119 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1nr9B1 GLU 119 HB3 0.03 0.06 -0.06 -0.04 1.99 1.98 1nr9B1 GLU 119 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 1nr9B1 GLU 119 HG3 0.04 0.11 0.10 -0.04 2.34 2.55 1nr9B1 LYS 120 H 0.01 0.15 -0.30 -0.55 8.42 7.72 1nr9B1 LYS 120 HA -0.04 0.05 0.31 -0.75 4.32 3.88 1nr9B1 LYS 120 HB2 -0.07 0.06 -0.04 -0.04 1.87 1.79 1nr9B1 LYS 120 HB3 -0.18 0.03 -0.06 -0.04 1.79 1.54 1nr9B1 LYS 120 HG2 -0.12 -0.00 0.01 -0.04 1.46 1.31 1nr9B1 LYS 120 HG3 -0.04 -0.06 -0.02 -0.04 1.46 1.30 1nr9B1 LYS 120 HD2 -0.06 0.06 -0.04 -0.04 1.69 1.61 1nr9B1 LYS 120 HD3 -0.13 0.01 -0.02 -0.04 1.68 1.49 1nr9B1 LYS 120 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 1nr9B1 LYS 120 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1nr9B1 ALA 121 H -0.03 0.36 -0.37 -0.55 8.40 7.82 1nr9B1 ALA 121 HA -0.04 0.13 0.87 -0.75 4.34 4.54 1nr9B1 ALA 121 HB3 -0.21 0.01 -0.06 -0.04 1.41 1.11 1nr9B1 LYS 122 H 0.04 0.21 -0.04 -0.55 8.42 8.08 1nr9B1 LYS 122 HA -0.01 0.32 1.02 -0.75 4.32 4.90 1nr9B1 LYS 122 HB2 -0.11 -0.07 -0.13 -0.04 1.87 1.52 1nr9B1 LYS 122 HB3 -0.18 0.03 -0.09 -0.04 1.79 1.51 1nr9B1 LYS 122 HG2 -0.22 -0.10 -0.48 -0.04 1.46 0.62 1nr9B1 LYS 122 HG3 -0.52 -0.06 -0.18 -0.04 1.46 0.67 1nr9B1 LYS 122 HD2 -0.17 0.06 -0.10 -0.04 1.69 1.44 1nr9B1 LYS 122 HD3 -0.12 0.06 -0.07 -0.04 1.68 1.51 1nr9B1 LYS 122 HE2 -0.28 -0.06 -0.14 -0.04 2.99 2.46 1nr9B1 LYS 122 HE3 -0.53 -0.01 -0.15 -0.04 2.99 2.26 1nr9B1 ALA 123 H 0.04 0.60 0.24 -0.55 8.40 8.73 1nr9B1 ALA 123 HA -0.09 0.25 0.96 -0.75 4.34 4.70 1nr9B1 ALA 123 HB3 0.02 -0.01 0.18 -0.04 1.41 1.55 1nr9B1 PHE 124 H 0.10 0.08 -0.27 -0.55 8.34 7.70 1nr9B1 PHE 124 HA -0.01 -0.00 0.33 -0.75 4.62 4.19 1nr9B1 PHE 124 HB2 0.03 -0.10 0.09 -0.04 3.15 3.12 1nr9B1 PHE 124 HB3 -0.05 0.07 0.06 -0.04 3.06 3.11 1nr9B1 PHE 124 HD2 -0.01 0.07 -0.29 -0.04 7.28 7.01 1nr9B1 PHE 124 HE2 -0.00 0.07 -0.21 -0.04 7.38 7.19 1nr9B1 PHE 124 HZ 0.01 -0.05 -0.33 -0.04 7.32 6.91 1nr9B1 ASP 125 H 0.25 0.02 0.08 -0.55 8.40 8.21 1nr9B1 ASP 125 HA 0.01 0.21 0.41 -0.75 4.63 4.50 1nr9B1 ASP 125 HB2 0.15 -0.09 0.10 -0.04 2.71 2.83 1nr9B1 ASP 125 HB3 0.08 0.07 -0.03 -0.04 2.70 2.77 1nr9B1 ASN 126 H -0.04 0.44 0.37 -0.55 8.53 8.75 1nr9B1 ASN 126 HA -0.05 0.15 0.09 -0.75 4.76 4.21 1nr9B1 ASN 126 HB2 0.09 0.27 0.08 -0.04 2.88 3.28 1nr9B1 ASN 126 HB3 0.03 -0.10 0.14 -0.04 2.79 2.82 1nr9B1 ASN 126 HD21 0.05 -0.06 -0.13 -0.04 7.03 6.86 1nr9B1 ASN 126 HD22 0.09 0.09 -0.27 -0.04 7.74 7.61 1nr9B1 SER 127 H -0.32 0.24 -0.32 -0.55 8.46 7.51 1nr9B1 SER 127 HA -0.49 0.01 0.32 -0.75 4.49 3.58 1nr9B1 SER 127 HB2 -1.08 0.14 0.01 -0.04 3.95 2.99 1nr9B1 SER 127 HB3 -2.17 -0.14 -0.29 -0.04 3.93 1.29 1nr9B1 CYS 128 H -0.13 0.28 -0.80 -0.55 8.50 7.30 1nr9B1 CYS 128 HA -0.06 0.33 0.82 -0.75 4.58 4.92 1nr9B1 CYS 128 HB2 -0.10 0.02 -0.41 -0.04 2.97 2.44 1nr9B1 CYS 128 HB3 -0.13 -0.06 -0.27 -0.04 2.97 2.46 1nr9B1 PRO 129 HA -0.04 0.07 0.42 -0.51 4.44 4.38 1nr9B1 PRO 129 HB2 0.01 -0.13 0.03 -0.04 2.28 2.15 1nr9B1 PRO 129 HB3 0.01 0.04 -0.07 -0.04 2.02 1.96 1nr9B1 PRO 129 HG2 0.03 -0.04 -0.02 -0.04 2.03 1.97 1nr9B1 PRO 129 HG3 0.01 0.11 -0.03 -0.04 2.03 2.08 1nr9B1 PRO 129 HD2 0.01 0.17 0.18 -0.04 3.68 4.00 1nr9B1 PRO 129 HD3 -0.02 0.22 -0.17 -0.04 3.65 3.63 1nr9B1 LEU 130 H -0.02 0.55 0.37 -0.55 8.37 8.72 1nr9B1 LEU 130 HA -0.07 0.16 1.05 -0.75 4.35 4.74 1nr9B1 LEU 130 HB2 -0.20 0.09 -0.08 -0.04 1.64 1.40 1nr9B1 LEU 130 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1nr9B1 LEU 130 HG -0.15 0.09 -0.09 -0.04 1.64 1.44 1nr9B1 LEU 130 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.69 1nr9B1 LEU 130 HD23 0.15 -0.02 -0.14 -0.04 0.89 0.84 1nr9B1 SER 131 H -0.13 0.54 0.26 -0.55 8.46 8.59 1nr9B1 SER 131 HA -0.04 -0.00 0.63 -0.75 4.49 4.32 1nr9B1 SER 131 HB2 0.08 -0.04 0.18 -0.04 3.95 4.13 1nr9B1 SER 131 HB3 0.07 -0.00 0.08 -0.04 3.93 4.04 1nr9B1 GLY 132 H -0.21 0.06 0.12 -0.55 8.43 7.85 1nr9B1 GLY 132 HA2 -0.40 0.18 0.51 -0.51 4.01 3.79 1nr9B1 GLY 132 HA3 0.01 0.10 -0.09 -0.51 4.01 3.52 1nr9B1 PHE 133 H 0.24 0.69 0.36 -0.55 8.34 9.08 1nr9B1 PHE 133 HA 0.19 0.34 0.79 -0.75 4.62 5.18 1nr9B1 PHE 133 HB2 0.04 0.00 -0.04 -0.04 3.15 3.11 1nr9B1 PHE 133 HB3 0.03 -0.11 -0.20 -0.04 3.06 2.74 1nr9B1 PHE 133 HD2 -0.04 -0.04 -0.32 -0.04 7.28 6.84 1nr9B1 PHE 133 HE2 0.04 -0.01 -0.38 -0.04 7.38 6.99 1nr9B1 PHE 133 HZ -0.03 0.01 -0.27 -0.04 7.32 7.00 1nr9B1 ILE 134 H 0.40 0.68 0.34 -0.55 8.25 9.13 1nr9B1 ILE 134 HA 0.27 0.07 0.89 -0.75 4.18 4.65 1nr9B1 ILE 134 HB 0.50 -0.00 0.20 -0.04 1.89 2.55 1nr9B1 ILE 134 HG12 0.03 -0.07 -0.00 -0.04 1.49 1.41 1nr9B1 ILE 134 HG13 0.27 0.06 -0.02 -0.04 1.21 1.48 1nr9B1 ILE 134 HG23 0.32 0.03 -0.23 -0.04 0.93 1.01 1nr9B1 ILE 134 HD13 -0.11 0.01 0.00 -0.04 0.88 0.74 1nr9B1 PRO 135 HA 0.13 0.36 0.56 -0.51 4.44 4.99 1nr9B1 PRO 135 HB2 0.14 -0.18 0.14 -0.04 2.28 2.34 1nr9B1 PRO 135 HB3 0.12 0.09 0.16 -0.04 2.02 2.35 1nr9B1 PRO 135 HG2 0.13 0.02 0.12 -0.04 2.03 2.26 1nr9B1 PRO 135 HG3 0.15 0.09 0.11 -0.04 2.03 2.34 1nr9B1 PRO 135 HD2 0.18 0.07 0.23 -0.04 3.68 4.12 1nr9B1 PRO 135 HD3 0.21 0.26 0.32 -0.04 3.65 4.40 1nr9B1 ALA 136 H 0.10 0.49 -0.06 -0.55 8.40 8.38 1nr9B1 ALA 136 HA 0.42 0.06 0.29 -0.75 4.34 4.35 1nr9B1 ALA 136 HB3 0.11 -0.00 -0.07 -0.04 1.41 1.41 1nr9B1 ALA 137 H 0.13 0.01 -0.36 -0.55 8.40 7.63 1nr9B1 ALA 137 HA 0.11 0.14 0.50 -0.75 4.34 4.34 1nr9B1 ALA 137 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1nr9B1 GLU 138 H 0.15 0.06 -0.17 -0.55 8.60 8.09 1nr9B1 GLU 138 HA 0.08 0.09 0.45 -0.75 4.29 4.15 1nr9B1 GLU 138 HB2 0.15 0.04 0.02 -0.04 2.09 2.26 1nr9B1 GLU 138 HB3 0.09 -0.03 0.13 -0.04 1.99 2.14 1nr9B1 GLU 138 HG2 0.08 0.02 -0.01 -0.04 2.34 2.38 1nr9B1 GLU 138 HG3 0.10 -0.08 0.04 -0.04 2.34 2.36 1nr9B1 PHE 139 H 0.28 0.25 -0.73 -0.55 8.34 7.59 1nr9B1 PHE 139 HA 0.04 -0.01 0.46 -0.75 4.62 4.36 1nr9B1 PHE 139 HB2 0.16 0.05 -0.07 -0.04 3.15 3.26 1nr9B1 PHE 139 HB3 0.01 0.10 0.08 -0.04 3.06 3.21 1nr9B1 PHE 139 HD2 -0.05 0.03 -0.15 -0.04 7.28 7.07 1nr9B1 PHE 139 HE2 -0.11 -0.07 -0.40 -0.04 7.38 6.76 1nr9B1 PHE 139 HZ -0.01 -0.03 -0.21 -0.04 7.32 7.03 1nr9B1 THR 140 H -0.36 0.19 0.14 -0.55 8.28 7.70 1nr9B1 THR 140 HA -0.16 0.18 0.87 -0.75 4.39 4.53 1nr9B1 THR 140 HB -0.16 -0.05 0.07 -0.04 4.32 4.14 1nr9B1 THR 140 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 1nr9B1 GLY 141 H -0.20 0.49 0.11 -0.55 8.43 8.28 1nr9B1 GLY 141 HA2 -0.18 0.00 0.25 -0.51 4.01 3.57 1nr9B1 GLY 141 HA3 -0.41 0.11 0.52 -0.51 4.01 3.72 1nr9B1 ASP 142 H -0.01 0.25 0.02 -0.55 8.40 8.12 1nr9B1 ASP 142 HA 0.09 0.32 1.00 -0.75 4.63 5.29 1nr9B1 ASP 142 HB2 0.01 0.03 -0.05 -0.04 2.71 2.67 1nr9B1 ASP 142 HB3 0.04 0.01 0.07 -0.04 2.70 2.77 1nr9B1 PRO 143 HA -0.11 0.09 0.32 -0.51 4.44 4.23 1nr9B1 PRO 143 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.25 1nr9B1 PRO 143 HB3 -0.31 0.07 0.04 -0.04 2.02 1.78 1nr9B1 PRO 143 HG2 -0.18 0.07 0.05 -0.04 2.03 1.93 1nr9B1 PRO 143 HG3 -1.14 0.08 -0.01 -0.04 2.03 0.92 1nr9B1 PRO 143 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 1nr9B1 PRO 143 HD3 0.17 0.36 0.10 -0.04 3.65 4.24 1nr9B1 GLN 144 H 0.04 0.11 -0.23 -0.55 8.47 7.84 1nr9B1 GLN 144 HA 0.05 0.14 0.33 -0.75 4.36 4.12 1nr9B1 GLN 144 HB2 0.04 -0.07 0.09 -0.04 2.15 2.17 1nr9B1 GLN 144 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 1nr9B1 GLN 144 HG2 0.01 -0.03 0.08 -0.04 2.40 2.42 1nr9B1 GLN 144 HG3 0.01 0.09 0.15 -0.04 2.39 2.60 1nr9B1 GLN 144 HE21 -0.02 0.02 0.08 -0.04 6.97 7.01 1nr9B1 GLN 144 HE22 -0.01 0.27 0.19 -0.04 7.69 8.10 1nr9B1 ASN 145 H 0.07 0.58 -0.85 -0.55 8.53 7.78 1nr9B1 ASN 145 HA 0.05 0.02 0.56 -0.75 4.76 4.64 1nr9B1 ASN 145 HB2 0.03 0.05 -0.18 -0.04 2.88 2.74 1nr9B1 ASN 145 HB3 0.03 -0.04 0.11 -0.04 2.79 2.85 1nr9B1 ASN 145 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1nr9B1 ASN 145 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1nr9B1 THR 146 H 0.10 0.16 0.09 -0.55 8.28 8.08 1nr9B1 THR 146 HA 0.07 0.14 1.00 -0.75 4.39 4.85 1nr9B1 THR 146 HB 0.19 0.13 0.13 -0.04 4.32 4.74 1nr9B1 THR 146 HG23 0.30 -0.02 -0.12 -0.04 1.22 1.33 1nr9B1 THR 147 H 0.04 0.08 0.23 -0.55 8.28 8.09 1nr9B1 THR 147 HA 0.06 0.29 0.81 -0.75 4.39 4.80 1nr9B1 THR 147 HB 0.01 -0.19 0.12 -0.04 4.32 4.22 1nr9B1 THR 147 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 1nr9B1 LEU 148 H 0.05 0.54 0.31 -0.55 8.37 8.73 1nr9B1 LEU 148 HA 0.12 0.36 0.93 -0.75 4.35 5.00 1nr9B1 LEU 148 HB2 0.02 -0.11 -0.06 -0.04 1.64 1.44 1nr9B1 LEU 148 HB3 0.04 0.03 -0.11 -0.04 1.64 1.55 1nr9B1 LEU 148 HG 0.14 -0.01 -0.55 -0.04 1.64 1.18 1nr9B1 LEU 148 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.80 1nr9B1 LEU 148 HD23 0.15 0.02 -0.01 -0.04 0.89 1.01 1nr9B1 SER 149 H 0.07 0.64 0.40 -0.55 8.46 9.02 1nr9B1 SER 149 HA 0.01 0.39 0.85 -0.75 4.49 4.99 1nr9B1 SER 149 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 1nr9B1 SER 149 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.79 1nr9B1 LEU 150 H -0.01 0.51 0.40 -0.55 8.37 8.73 1nr9B1 LEU 150 HA -0.02 0.21 0.98 -0.75 4.35 4.77 1nr9B1 LEU 150 HB2 -0.02 -0.00 -0.10 -0.04 1.64 1.47 1nr9B1 LEU 150 HB3 -0.09 -0.06 0.10 -0.04 1.64 1.55 1nr9B1 LEU 150 HG -0.11 0.04 -0.09 -0.04 1.64 1.43 1nr9B1 LEU 150 HD13 -0.09 0.00 -0.19 -0.04 0.93 0.60 1nr9B1 LEU 150 HD23 -0.51 0.01 -0.45 -0.04 0.89 -0.10 1nr9B1 SER 151 H -0.03 0.77 0.33 -0.55 8.46 8.98 1nr9B1 SER 151 HA -0.04 0.23 1.08 -0.75 4.49 5.00 1nr9B1 SER 151 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 1nr9B1 SER 151 HB3 -0.01 0.05 -0.24 -0.04 3.93 3.68 1nr9B1 VAL 152 H -0.04 0.55 0.17 -0.55 8.24 8.36 1nr9B1 VAL 152 HA -0.04 0.26 1.06 -0.75 4.13 4.66 1nr9B1 VAL 152 HB -0.02 0.02 0.14 -0.04 2.12 2.22 1nr9B1 VAL 152 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 1nr9B1 VAL 152 HG23 -0.16 0.02 -0.17 -0.04 0.95 0.59 1nr9B1 ASN 153 H -0.01 0.89 0.35 -0.55 8.53 9.22 1nr9B1 ASN 153 HA -0.00 0.02 0.43 -0.75 4.76 4.46 1nr9B1 ASN 153 HB2 -0.00 0.20 0.04 -0.04 2.88 3.07 1nr9B1 ASN 153 HB3 0.00 -0.00 0.28 -0.04 2.79 3.03 1nr9B1 ASN 153 HD21 0.01 0.00 -0.01 -0.04 7.03 6.98 1nr9B1 ASN 153 HD22 0.01 0.06 -0.05 -0.04 7.74 7.72 1nr9B1 GLY 154 H -0.00 0.10 -0.24 -0.55 8.43 7.74 1nr9B1 GLY 154 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 1nr9B1 GLY 154 HA3 0.00 0.12 0.45 -0.51 4.01 4.07 1nr9B1 GLU 155 H -0.00 0.39 -0.57 -0.55 8.60 7.87 1nr9B1 GLU 155 HA -0.00 0.10 0.76 -0.75 4.29 4.39 1nr9B1 GLU 155 HB2 0.00 0.05 0.01 -0.04 2.09 2.12 1nr9B1 GLU 155 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1nr9B1 GLU 155 HG2 -0.00 0.29 0.13 -0.04 2.34 2.72 1nr9B1 GLU 155 HG3 -0.00 -0.08 -0.02 -0.04 2.34 2.20 1nr9B1 GLN 156 H -0.00 0.12 0.16 -0.55 8.47 8.20 1nr9B1 GLN 156 HA -0.01 0.03 0.52 -0.75 4.36 4.15 1nr9B1 GLN 156 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.21 1nr9B1 GLN 156 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1nr9B1 GLN 156 HG2 0.00 -0.02 -0.07 -0.04 2.40 2.27 1nr9B1 GLN 156 HG3 0.00 0.02 -0.25 -0.04 2.39 2.12 1nr9B1 GLN 156 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1nr9B1 GLN 156 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 1nr9B1 ARG 157 H -0.02 0.41 0.43 -0.55 8.46 8.72 1nr9B1 ARG 157 HA 0.02 0.17 0.95 -0.75 4.34 4.73 1nr9B1 ARG 157 HB2 -0.07 0.14 0.18 -0.04 1.90 2.10 1nr9B1 ARG 157 HB3 0.13 0.08 -0.02 -0.04 1.80 1.94 1nr9B1 ARG 157 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.50 1nr9B1 ARG 157 HG3 -0.06 -0.04 -0.05 -0.04 1.67 1.48 1nr9B1 ARG 157 HD2 0.12 0.07 0.02 -0.04 3.22 3.39 1nr9B1 ARG 157 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1nr9B1 GLN 158 H -0.01 0.28 0.36 -0.55 8.47 8.56 1nr9B1 GLN 158 HA 0.01 0.29 0.92 -0.75 4.36 4.82 1nr9B1 GLN 158 HB2 0.01 -0.17 0.05 -0.04 2.15 2.00 1nr9B1 GLN 158 HB3 -0.01 0.07 -0.07 -0.04 2.02 1.97 1nr9B1 GLN 158 HG2 0.08 0.14 -0.47 -0.04 2.40 2.12 1nr9B1 GLN 158 HG3 0.14 -0.05 -0.28 -0.04 2.39 2.16 1nr9B1 GLN 158 HE21 0.02 0.00 -0.10 -0.04 6.97 6.85 1nr9B1 GLN 158 HE22 -0.01 0.18 -0.44 -0.04 7.69 7.38 1nr9B1 GLN 159 H -0.01 0.31 0.08 -0.55 8.47 8.31 1nr9B1 GLN 159 HA 0.00 0.20 0.97 -0.75 4.36 4.78 1nr9B1 GLN 159 HB2 0.00 -0.01 -0.07 -0.04 2.15 2.04 1nr9B1 GLN 159 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 1nr9B1 GLN 159 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.32 1nr9B1 GLN 159 HG3 0.01 0.02 -0.21 -0.04 2.39 2.16 1nr9B1 GLN 159 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.83 1nr9B1 GLN 159 HE22 0.01 0.08 -0.06 -0.04 7.69 7.68 1nr9B1 GLY 160 H 0.00 0.74 0.39 -0.55 8.43 9.01 1nr9B1 GLY 160 HA2 0.01 0.16 0.82 -0.51 4.01 4.49 1nr9B1 GLY 160 HA3 -0.03 0.01 0.39 -0.51 4.01 3.87 1nr9B1 THR 161 H 0.10 0.27 0.26 -0.55 8.28 8.35 1nr9B1 THR 161 HA 0.09 0.35 0.90 -0.75 4.39 4.97 1nr9B1 THR 161 HB 0.05 0.07 -0.12 -0.04 4.32 4.28 1nr9B1 THR 161 HG23 0.08 -0.04 0.04 -0.04 1.22 1.26 1nr9B1 THR 162 H 0.14 0.58 0.26 -0.55 8.28 8.71 1nr9B1 THR 162 HA 0.32 0.11 0.38 -0.75 4.39 4.45 1nr9B1 THR 162 HB 0.10 0.02 0.14 -0.04 4.32 4.54 1nr9B1 THR 162 HG23 0.20 0.05 0.04 -0.04 1.22 1.47 1nr9B1 ALA 163 H 0.10 -0.11 -0.65 -0.55 8.40 7.18 1nr9B1 ALA 163 HA 0.02 0.30 0.61 -0.75 4.34 4.52 1nr9B1 ALA 163 HB3 0.04 -0.03 0.07 -0.04 1.41 1.44 1nr9B1 ASP 164 H 0.12 0.26 -0.17 -0.55 8.40 8.06 1nr9B1 ASP 164 HA 0.01 0.12 0.40 -0.75 4.63 4.41 1nr9B1 ASP 164 HB2 0.33 0.09 0.19 -0.04 2.71 3.28 1nr9B1 ASP 164 HB3 0.13 -0.20 0.19 -0.04 2.70 2.78 1nr9B1 ILE 166 HA -0.17 -0.09 -0.09 -0.75 4.18 3.08 1nr9B1 ILE 166 HB -0.19 -0.07 0.17 -0.04 1.89 1.76 1nr9B1 ILE 166 HG12 -0.11 -0.06 -0.02 -0.04 1.49 1.25 1nr9B1 ILE 166 HG13 -0.11 0.12 0.20 -0.04 1.21 1.37 1nr9B1 ILE 166 HG23 -0.51 -0.01 -0.13 -0.04 0.93 0.24 1nr9B1 ILE 166 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1nr9B1 HIS 167 H -0.17 0.14 0.11 -0.55 8.41 7.95 1nr9B1 HIS 167 HA -0.06 -0.04 0.53 -0.75 4.63 4.30 1nr9B1 HIS 167 HB2 -0.08 0.03 0.19 -0.04 3.26 3.37 1nr9B1 HIS 167 HB3 -0.07 -0.06 0.07 -0.04 3.20 3.10 1nr9B1 HIS 167 HD2 -0.10 -0.06 0.01 -0.04 6.97 6.77 1nr9B1 HIS 167 HE1 -0.08 0.17 -0.09 -0.04 7.75 7.70 1nr9B1 LYS 168 H -0.01 0.08 0.26 -0.55 8.42 8.20 1nr9B1 LYS 168 HA -0.01 0.18 0.38 -0.75 4.32 4.11 1nr9B1 LYS 168 HB2 0.01 -0.10 0.13 -0.04 1.87 1.88 1nr9B1 LYS 168 HB3 0.01 -0.13 0.16 -0.04 1.79 1.79 1nr9B1 LYS 168 HG2 -0.03 0.08 0.18 -0.04 1.46 1.65 1nr9B1 LYS 168 HG3 -0.01 -0.07 0.10 -0.04 1.46 1.44 1nr9B1 LYS 168 HD2 -0.01 -0.08 0.11 -0.04 1.69 1.66 1nr9B1 LYS 168 HD3 -0.05 0.13 -0.02 -0.04 1.68 1.70 1nr9B1 LYS 168 HE2 -0.05 0.10 0.08 -0.04 2.99 3.07 1nr9B1 LYS 168 HE3 -0.02 -0.13 0.07 -0.04 2.99 2.86 1nr9B1 ILE 169 H 0.03 0.13 0.15 -0.55 8.25 8.01 1nr9B1 ILE 169 HA 0.04 0.17 0.34 -0.75 4.18 3.97 1nr9B1 ILE 169 HB 0.07 -0.09 0.07 -0.04 1.89 1.90 1nr9B1 ILE 169 HG12 0.06 0.08 0.01 -0.04 1.49 1.60 1nr9B1 ILE 169 HG13 0.05 0.01 0.07 -0.04 1.21 1.30 1nr9B1 ILE 169 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 1nr9B1 ILE 169 HD13 0.12 -0.00 -0.12 -0.04 0.88 0.84 1nr9B1 VAL 170 H 0.04 0.04 -0.16 -0.55 8.24 7.61 1nr9B1 VAL 170 HA 0.03 0.14 0.49 -0.75 4.13 4.04 1nr9B1 VAL 170 HB 0.03 -0.00 0.06 -0.04 2.12 2.17 1nr9B1 VAL 170 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 1nr9B1 VAL 170 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.91 1nr9B1 PRO 171 HA 0.06 0.03 0.36 -0.51 4.44 4.38 1nr9B1 PRO 171 HB2 0.07 0.10 -0.00 -0.04 2.28 2.41 1nr9B1 PRO 171 HB3 0.06 0.04 0.05 -0.04 2.02 2.12 1nr9B1 PRO 171 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1nr9B1 PRO 171 HG3 0.03 0.01 0.05 -0.04 2.03 2.07 1nr9B1 PRO 171 HD2 0.04 0.44 -0.35 -0.04 3.68 3.77 1nr9B1 PRO 171 HD3 0.03 -0.09 0.02 -0.04 3.65 3.57 1nr9B1 LEU 172 H 0.06 0.60 -0.26 -0.55 8.37 8.22 1nr9B1 LEU 172 HA 0.04 0.00 0.34 -0.75 4.35 3.97 1nr9B1 LEU 172 HB2 0.06 0.10 -0.06 -0.04 1.64 1.70 1nr9B1 LEU 172 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1nr9B1 LEU 172 HG 0.02 -0.01 -0.31 -0.04 1.64 1.30 1nr9B1 LEU 172 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.77 1nr9B1 LEU 172 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1nr9B1 ILE 173 H 0.05 0.37 -0.25 -0.55 8.25 7.86 1nr9B1 ILE 173 HA 0.05 0.05 0.30 -0.75 4.18 3.83 1nr9B1 ILE 173 HB 0.02 0.04 0.07 -0.04 1.89 1.98 1nr9B1 ILE 173 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 1nr9B1 ILE 173 HG13 0.02 0.21 0.11 -0.04 1.21 1.51 1nr9B1 ILE 173 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1nr9B1 ILE 173 HD13 -0.03 -0.05 -0.05 -0.04 0.88 0.71 1nr9B1 ALA 174 H 0.06 0.30 -0.43 -0.55 8.40 7.79 1nr9B1 ALA 174 HA 0.04 -0.05 0.27 -0.75 4.34 3.84 1nr9B1 ALA 174 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1nr9B1 TYR 175 H 0.18 0.66 -0.15 -0.55 8.29 8.43 1nr9B1 TYR 175 HA 0.01 -0.07 0.22 -0.75 4.56 3.96 1nr9B1 TYR 175 HB2 0.01 -0.07 0.08 -0.04 3.06 3.04 1nr9B1 TYR 175 HB3 -0.01 0.29 0.23 -0.04 2.98 3.46 1nr9B1 TYR 175 HD2 0.01 0.03 0.03 -0.04 7.15 7.18 1nr9B1 TYR 175 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.77 1nr9B1 SER 177 HA 0.02 0.23 0.31 -0.75 4.49 4.29 1nr9B1 SER 177 HB2 -0.03 -0.22 -0.18 -0.04 3.95 3.48 1nr9B1 SER 177 HB3 0.00 0.07 0.03 -0.04 3.93 4.00 1nr9B1 LYS 178 H -0.18 0.96 0.78 -0.55 8.42 9.42 1nr9B1 LYS 178 HA -0.28 -0.08 0.54 -0.75 4.32 3.74 1nr9B1 LYS 178 HB2 -0.69 0.12 0.21 -0.04 1.87 1.46 1nr9B1 LYS 178 HB3 -0.63 -0.14 0.11 -0.04 1.79 1.09 1nr9B1 LYS 178 HG2 -0.20 0.36 0.07 -0.04 1.46 1.65 1nr9B1 LYS 178 HG3 -0.29 -0.13 0.04 -0.04 1.46 1.04 1nr9B1 LYS 178 HD2 -0.20 -0.09 0.01 -0.04 1.69 1.37 1nr9B1 LYS 178 HD3 -0.18 -0.09 -0.01 -0.04 1.68 1.35 1nr9B1 LYS 178 HE2 -0.05 -0.06 -0.14 -0.04 2.99 2.70 1nr9B1 LYS 178 HE3 -0.07 -0.08 -0.10 -0.04 2.99 2.70 1nr9B1 PHE 179 H -0.24 0.16 -0.10 -0.55 8.34 7.61 1nr9B1 PHE 179 HA -0.41 0.18 0.91 -0.75 4.62 4.54 1nr9B1 PHE 179 HB2 -1.55 0.01 0.01 -0.04 3.15 1.57 1nr9B1 PHE 179 HB3 -1.15 -0.04 -0.05 -0.04 3.06 1.77 1nr9B1 PHE 179 HD2 -0.45 0.05 -0.01 -0.04 7.28 6.83 1nr9B1 PHE 179 HE2 -0.62 -0.01 -0.01 -0.04 7.38 6.70 1nr9B1 PHE 179 HZ -0.13 -0.03 -0.01 -0.04 7.32 7.10 1nr9B1 PHE 180 H -0.30 0.20 -0.04 -0.55 8.34 7.65 1nr9B1 PHE 180 HA 0.01 0.13 0.86 -0.75 4.62 4.87 1nr9B1 PHE 180 HB2 -0.00 0.06 -0.14 -0.04 3.15 3.03 1nr9B1 PHE 180 HB3 0.01 -0.01 0.01 -0.04 3.06 3.02 1nr9B1 PHE 180 HD2 0.02 0.05 -0.11 -0.04 7.28 7.19 1nr9B1 PHE 180 HE2 -0.05 0.02 -0.12 -0.04 7.38 7.20 1nr9B1 PHE 180 HZ -0.17 0.05 -0.14 -0.04 7.32 7.02 1nr9B1 THR 181 H 0.07 0.06 0.08 -0.55 8.28 7.95 1nr9B1 THR 181 HA 0.01 0.21 0.67 -0.75 4.39 4.52 1nr9B1 THR 181 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 1nr9B1 THR 181 HG23 0.01 -0.02 0.05 -0.04 1.22 1.23 1nr9B1 LEU 182 H 0.01 0.52 0.41 -0.55 8.37 8.76 1nr9B1 LEU 182 HA 0.01 0.08 0.73 -0.75 4.35 4.41 1nr9B1 LEU 182 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.67 1nr9B1 LEU 182 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.57 1nr9B1 LEU 182 HG 0.04 0.13 0.09 -0.04 1.64 1.86 1nr9B1 LEU 182 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1nr9B1 LEU 182 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 1nr9B1 LYS 183 H -0.02 0.13 0.07 -0.55 8.42 8.05 1nr9B1 LYS 183 HA -0.02 0.14 0.79 -0.75 4.32 4.48 1nr9B1 LYS 183 HB2 -0.00 -0.01 -0.06 -0.04 1.87 1.76 1nr9B1 LYS 183 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 1nr9B1 LYS 183 HG2 -0.00 0.01 -0.18 -0.04 1.46 1.25 1nr9B1 LYS 183 HG3 0.00 0.05 -0.31 -0.04 1.46 1.16 1nr9B1 LYS 183 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 1nr9B1 LYS 183 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1nr9B1 LYS 183 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1nr9B1 LYS 183 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1nr9B1 ALA 184 H -0.00 0.08 -0.03 -0.55 8.40 7.90 1nr9B1 ALA 184 HA -0.10 0.11 0.11 -0.75 4.34 3.70 1nr9B1 ALA 184 HB3 0.10 0.01 -0.05 -0.04 1.41 1.44 1nr9B1 GLY 185 H -0.28 0.69 0.25 -0.55 8.43 8.55 1nr9B1 GLY 185 HA2 -0.17 -0.05 0.30 -0.51 4.01 3.58 1nr9B1 GLY 185 HA3 0.08 0.26 0.72 -0.51 4.01 4.55 1nr9B1 ASP 186 H -0.07 0.43 -0.26 -0.55 8.40 7.95 1nr9B1 ASP 186 HA -0.00 -0.01 0.56 -0.75 4.63 4.43 1nr9B1 ASP 186 HB2 -0.06 0.22 0.16 -0.04 2.71 2.99 1nr9B1 ASP 186 HB3 -0.05 0.05 -0.02 -0.04 2.70 2.64 1nr9B1 VAL 187 H -0.02 0.54 0.41 -0.55 8.24 8.62 1nr9B1 VAL 187 HA -0.13 0.22 1.06 -0.75 4.13 4.52 1nr9B1 VAL 187 HB 0.05 0.03 0.09 -0.04 2.12 2.26 1nr9B1 VAL 187 HG13 0.10 -0.02 -0.28 -0.04 0.97 0.72 1nr9B1 VAL 187 HG23 0.05 0.03 -0.18 -0.04 0.95 0.80 1nr9B1 VAL 188 H -0.06 0.45 0.32 -0.55 8.24 8.40 1nr9B1 VAL 188 HA -0.06 0.33 1.10 -0.75 4.13 4.75 1nr9B1 VAL 188 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 1nr9B1 VAL 188 HG13 -0.06 -0.04 0.04 -0.04 0.97 0.87 1nr9B1 VAL 188 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.61 1nr9B1 LEU 189 H -0.06 0.46 0.22 -0.55 8.37 8.45 1nr9B1 LEU 189 HA 0.01 0.16 0.74 -0.75 4.35 4.51 1nr9B1 LEU 189 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 1nr9B1 LEU 189 HB3 0.04 -0.01 -0.15 -0.04 1.64 1.47 1nr9B1 LEU 189 HG -0.01 -0.02 -0.25 -0.04 1.64 1.32 1nr9B1 LEU 189 HD13 0.04 0.02 -0.21 -0.04 0.93 0.74 1nr9B1 LEU 189 HD23 0.01 -0.00 -0.33 -0.04 0.89 0.52 1nr9B1 THR 190 H 0.05 0.39 0.22 -0.55 8.28 8.40 1nr9B1 THR 190 HA 0.03 0.08 0.44 -0.75 4.39 4.19 1nr9B1 THR 190 HB 0.06 0.07 0.02 -0.04 4.32 4.43 1nr9B1 THR 190 HG23 0.06 0.05 0.06 -0.04 1.22 1.34 1nr9B1 GLY 191 H 0.20 0.24 0.19 -0.55 8.43 8.51 1nr9B1 GLY 191 HA2 0.18 0.19 0.21 -0.51 4.01 4.08 1nr9B1 GLY 191 HA3 0.29 0.04 0.21 -0.51 4.01 4.04 1nr9B1 THR 192 H 0.22 0.21 0.11 -0.55 8.28 8.28 1nr9B1 THR 192 HA -0.14 0.29 1.04 -0.75 4.39 4.82 1nr9B1 THR 192 HB 0.06 -0.05 -0.22 -0.04 4.32 4.08 1nr9B1 THR 192 HG23 0.05 0.07 -0.00 -0.04 1.22 1.31 1nr9B1 PRO 193 HA -0.40 0.03 0.40 -0.51 4.44 3.96 1nr9B1 PRO 193 HB2 -0.15 0.14 -0.01 -0.04 2.28 2.22 1nr9B1 PRO 193 HB3 -0.19 -0.03 0.13 -0.04 2.02 1.88 1nr9B1 PRO 193 HG2 -0.22 -0.02 -0.06 -0.04 2.03 1.69 1nr9B1 PRO 193 HG3 -0.78 0.02 -0.04 -0.04 2.03 1.19 1nr9B1 PRO 193 HD2 -0.20 0.08 0.08 -0.04 3.68 3.61 1nr9B1 PRO 193 HD3 -0.46 0.22 0.14 -0.04 3.65 3.51 1nr9B1 ASP 194 H -0.03 0.06 0.15 -0.55 8.40 8.03 1nr9B1 ASP 194 HA 0.00 0.15 0.66 -0.75 4.63 4.69 1nr9B1 ASP 194 HB2 0.01 -0.03 0.17 -0.04 2.71 2.81 1nr9B1 ASP 194 HB3 0.03 0.04 0.11 -0.04 2.70 2.83 1nr9B1 GLY 195 H -0.00 0.13 0.19 -0.55 8.43 8.20 1nr9B1 GLY 195 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1nr9B1 GLY 195 HA3 0.02 0.31 0.96 -0.51 4.01 4.79 1nr9B1 VAL 196 H -0.02 -0.01 0.01 -0.55 8.24 7.67 1nr9B1 VAL 196 HA -0.20 0.10 0.41 -0.75 4.13 3.69 1nr9B1 VAL 196 HB -0.03 -0.11 0.14 -0.04 2.12 2.08 1nr9B1 VAL 196 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.74 1nr9B1 VAL 196 HG23 0.00 0.06 0.09 -0.04 0.95 1.06 1nr9B1 GLY 197 H -1.16 0.19 0.31 -0.55 8.43 7.23 1nr9B1 GLY 197 HA2 -0.63 0.09 0.70 -0.51 4.01 3.66 1nr9B1 GLY 197 HA3 -0.26 0.09 0.37 -0.51 4.01 3.70 1nr9B1 PRO 198 HA 0.07 0.24 0.55 -0.51 4.44 4.79 1nr9B1 PRO 198 HB2 0.02 0.01 -0.03 -0.04 2.28 2.23 1nr9B1 PRO 198 HB3 0.09 -0.04 0.08 -0.04 2.02 2.10 1nr9B1 PRO 198 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 1nr9B1 PRO 198 HG3 0.12 -0.01 -0.01 -0.04 2.03 2.10 1nr9B1 PRO 198 HD2 -0.09 0.12 0.20 -0.04 3.68 3.86 1nr9B1 PRO 198 HD3 -0.31 0.14 0.23 -0.04 3.65 3.67 1nr9B1 LEU 199 H 0.09 0.41 0.27 -0.55 8.37 8.59 1nr9B1 LEU 199 HA 0.08 0.06 0.71 -0.75 4.35 4.44 1nr9B1 LEU 199 HB2 0.11 0.13 0.04 -0.04 1.64 1.89 1nr9B1 LEU 199 HB3 0.08 0.00 -0.12 -0.04 1.64 1.56 1nr9B1 LEU 199 HG 0.26 0.00 -0.25 -0.04 1.64 1.61 1nr9B1 LEU 199 HD13 0.11 0.00 -0.21 -0.04 0.93 0.80 1nr9B1 LEU 199 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1nr9B1 GLN 200 H 0.04 0.13 0.10 -0.55 8.47 8.19 1nr9B1 GLN 200 HA 0.02 0.22 0.91 -0.75 4.36 4.76 1nr9B1 GLN 200 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 1nr9B1 GLN 200 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1nr9B1 GLN 200 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 1nr9B1 GLN 200 HG3 0.02 0.07 -0.14 -0.04 2.39 2.31 1nr9B1 GLN 200 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1nr9B1 GLN 200 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1nr9B1 SER 201 H 0.01 0.08 0.13 -0.55 8.46 8.13 1nr9B1 SER 201 HA 0.01 0.20 0.34 -0.75 4.49 4.29 1nr9B1 SER 201 HB2 0.00 -0.10 0.11 -0.04 3.95 3.92 1nr9B1 SER 201 HB3 0.00 -0.05 0.03 -0.04 3.93 3.88 1nr9B1 GLY 202 H 0.01 0.65 0.27 -0.55 8.43 8.82 1nr9B1 GLY 202 HA2 0.01 -0.01 0.42 -0.51 4.01 3.91 1nr9B1 GLY 202 HA3 0.01 0.08 0.58 -0.51 4.01 4.16 1nr9B1 ASP 203 H 0.02 0.41 -0.33 -0.55 8.40 7.95 1nr9B1 ASP 203 HA 0.01 0.01 0.40 -0.75 4.63 4.29 1nr9B1 ASP 203 HB2 0.02 0.03 0.08 -0.04 2.71 2.79 1nr9B1 ASP 203 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 1nr9B1 GLU 204 H 0.00 0.10 0.27 -0.55 8.60 8.42 1nr9B1 GLU 204 HA 0.01 0.20 0.89 -0.75 4.29 4.63 1nr9B1 GLU 204 HB2 0.00 -0.04 0.25 -0.04 2.09 2.26 1nr9B1 GLU 204 HB3 0.00 -0.07 0.08 -0.04 1.99 1.97 1nr9B1 GLU 204 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1nr9B1 GLU 204 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1nr9B1 LEU 205 H 0.01 0.86 0.42 -0.55 8.37 9.10 1nr9B1 LEU 205 HA -0.02 0.27 1.18 -0.75 4.35 5.02 1nr9B1 LEU 205 HB2 -0.01 -0.05 -0.20 -0.04 1.64 1.34 1nr9B1 LEU 205 HB3 0.00 0.01 -0.10 -0.04 1.64 1.51 1nr9B1 LEU 205 HG -0.01 -0.04 -0.30 -0.04 1.64 1.25 1nr9B1 LEU 205 HD13 -0.11 0.06 -0.06 -0.04 0.93 0.78 1nr9B1 LEU 205 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.67 1nr9B1 THR 206 H -0.02 0.68 0.32 -0.55 8.28 8.72 1nr9B1 THR 206 HA 0.03 0.26 1.17 -0.75 4.39 5.10 1nr9B1 THR 206 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 1nr9B1 THR 206 HG23 0.00 -0.04 0.04 -0.04 1.22 1.19 1nr9B1 VAL 207 H 0.06 0.37 0.21 -0.55 8.24 8.33 1nr9B1 VAL 207 HA 0.04 0.16 1.11 -0.75 4.13 4.68 1nr9B1 VAL 207 HB 0.03 -0.03 -0.04 -0.04 2.12 2.04 1nr9B1 VAL 207 HG13 0.11 0.00 -0.11 -0.04 0.97 0.93 1nr9B1 VAL 207 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 1nr9B1 THR 208 H 0.09 0.78 0.43 -0.55 8.28 9.02 1nr9B1 THR 208 HA 0.18 0.27 1.10 -0.75 4.39 5.18 1nr9B1 THR 208 HB 0.06 -0.08 0.03 -0.04 4.32 4.28 1nr9B1 THR 208 HG23 0.03 0.05 -0.32 -0.04 1.22 0.93 1nr9B1 PHE 209 H 0.19 0.68 0.14 -0.55 8.34 8.80 1nr9B1 PHE 209 HA 0.05 0.30 0.91 -0.75 4.62 5.13 1nr9B1 PHE 209 HB2 0.08 0.06 0.02 -0.04 3.15 3.27 1nr9B1 PHE 209 HB3 0.10 -0.07 -0.12 -0.04 3.06 2.92 1nr9B1 PHE 209 HD2 0.09 0.01 -0.06 -0.04 7.28 7.28 1nr9B1 PHE 209 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 1nr9B1 PHE 209 HZ 0.21 0.04 -0.17 -0.04 7.32 7.35 1nr9B1 ASP 210 H 0.04 0.34 0.04 -0.55 8.40 8.27 1nr9B1 ASP 210 HA -0.11 -0.09 0.42 -0.75 4.63 4.10 1nr9B1 ASP 210 HB2 0.02 -0.04 0.19 -0.04 2.71 2.85 1nr9B1 ASP 210 HB3 -0.19 0.12 0.11 -0.04 2.70 2.69 1nr9B1 GLY 211 H -0.18 0.07 0.02 -0.55 8.43 7.79 1nr9B1 GLY 211 HA2 -0.26 -0.03 0.36 -0.51 4.01 3.56 1nr9B1 GLY 211 HA3 -0.48 0.16 0.55 -0.51 4.01 3.72 1nr9B1 HIS 212 H -0.35 0.35 -0.66 -0.55 8.41 7.21 1nr9B1 HIS 212 HA -0.23 0.14 0.98 -0.75 4.63 4.76 1nr9B1 HIS 212 HB2 -0.76 0.13 0.12 -0.04 3.26 2.72 1nr9B1 HIS 212 HB3 -1.07 0.00 0.01 -0.04 3.20 2.10 1nr9B1 HIS 212 HD2 -0.88 0.07 0.02 -0.04 6.97 6.13 1nr9B1 HIS 212 HE1 -0.33 -0.05 0.01 -0.04 7.75 7.34 1nr9B1 SER 213 H 0.21 0.21 0.17 -0.55 8.46 8.50 1nr9B1 SER 213 HA 0.19 0.22 0.99 -0.75 4.49 5.14 1nr9B1 SER 213 HB2 0.07 -0.05 -0.15 -0.04 3.95 3.79 1nr9B1 SER 213 HB3 0.12 -0.01 -0.01 -0.04 3.93 3.99 1nr9B1 LEU 214 H 0.17 0.45 0.26 -0.55 8.37 8.70 1nr9B1 LEU 214 HA 0.15 0.06 0.64 -0.75 4.35 4.44 1nr9B1 LEU 214 HB2 0.37 0.05 -0.32 -0.04 1.64 1.70 1nr9B1 LEU 214 HB3 0.20 -0.01 -0.03 -0.04 1.64 1.76 1nr9B1 LEU 214 HG -0.04 0.02 0.07 -0.04 1.64 1.65 1nr9B1 LEU 214 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.59 1nr9B1 LEU 214 HD23 0.02 0.02 -0.34 -0.04 0.89 0.56 1nr9B1 THR 215 H 0.05 0.25 0.24 -0.55 8.28 8.26 1nr9B1 THR 215 HA 0.04 0.21 1.24 -0.75 4.39 5.12 1nr9B1 THR 215 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 1nr9B1 THR 215 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 1nr9B1 THR 216 H 0.02 1.00 0.49 -0.55 8.28 9.23 1nr9B1 THR 216 HA 0.01 0.07 0.48 -0.75 4.39 4.19 1nr9B1 THR 216 HB 0.01 0.18 -0.16 -0.04 4.32 4.30 1nr9B1 THR 216 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1nr9B1 ARG 217 H 0.01 0.26 0.19 -0.55 8.46 8.37 1nr9B1 ARG 217 HA 0.01 0.10 0.87 -0.75 4.34 4.57 1nr9B1 ARG 217 HB2 0.01 0.13 0.10 -0.04 1.90 2.10 1nr9B1 ARG 217 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.67 1nr9B1 ARG 217 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 1nr9B1 ARG 217 HG3 0.01 -0.05 -0.20 -0.04 1.67 1.39 1nr9B1 ARG 217 HD2 0.01 0.06 -0.11 -0.04 3.22 3.14 1nr9B1 ARG 217 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 1nr9B1 VAL 218 H 0.02 0.49 0.19 -0.55 8.24 8.38 1nr9B1 VAL 218 HA 0.03 0.25 0.87 -0.75 4.13 4.52 1nr9B1 VAL 218 HB 0.02 -0.11 0.15 -0.04 2.12 2.14 1nr9B1 VAL 218 HG13 0.04 0.04 -0.25 -0.04 0.97 0.76 1nr9B1 VAL 218 HG23 0.03 0.01 -0.13 -0.04 0.95 0.83 1nr9B1 LEU 219 H 0.02 0.70 0.16 -0.55 8.37 8.70 1nr9B1 LEU 219 HA 0.01 0.08 0.19 -0.75 4.35 3.87 1nr9B1 LEU 219 HB2 0.02 -0.00 0.11 -0.04 1.64 1.72 1nr9B1 LEU 219 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1nr9B1 LEU 219 HG 0.02 0.20 -0.23 -0.04 1.64 1.59 1nr9B1 LEU 219 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 1nr9B1 LEU 219 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77