============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 1 0.900 56.979 79.503 0.337 -99.200 -91.000 TYR 2 0.840 63.393 71.476 5.387 -99.200 -91.000 HIS 4 0.900 66.298 67.350 5.712 -99.200 -91.000 HIS 5 0.900 68.514 74.561 4.891 -99.200 -91.000 TRP 7 1.040 74.840 78.320 10.345 -99.200 -91.000 TRP6 7 1.020 72.999 77.960 11.780 -99.200 -91.000 TYR 14 0.840 71.948 62.759 4.542 -99.200 -91.000 TYR 26 0.840 65.900 69.964 27.370 -99.200 -91.000 PHE 34 1.000 55.316 65.505 19.222 -99.200 -91.000 PHE 54 1.000 42.625 75.335 13.335 -99.200 -91.000 HIS 58 0.900 51.981 78.048 24.421 -99.200 -91.000 HIS 59 0.900 58.452 80.396 22.699 -99.200 -91.000 HIS 78 0.900 73.858 48.765 14.400 -99.200 -91.000 TYR 86 0.840 74.457 66.421 16.494 -99.200 -91.000 TRP 107 1.040 49.021 64.402 22.207 -99.200 -91.000 TRP6 107 1.020 51.007 64.865 23.399 -99.200 -91.000 PHE 113 1.000 50.829 73.725 13.985 -99.200 -91.000 PHE 122 1.000 69.237 69.224 10.300 -99.200 -91.000 PHE 128 1.000 77.245 70.701 17.766 -99.200 -91.000 HIS 155 0.900 63.343 59.558 28.777 -99.200 -91.000 TYR 163 0.840 61.186 54.300 23.942 -99.200 -91.000 PHE 166 1.000 57.421 52.169 20.710 -99.200 -91.000 PHE 167 1.000 56.951 55.681 15.895 -99.200 -91.000 PHE 196 1.000 72.636 74.928 16.507 -99.200 -91.000 HIS 199 0.900 77.056 77.598 14.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nr9C1 HIS 0 HA -0.00 -0.03 0.05 -0.75 4.63 3.90 1nr9C1 HIS 0 HB2 -0.00 -0.04 0.02 -0.04 3.26 3.20 1nr9C1 HIS 0 HB3 0.01 0.02 0.03 -0.04 3.20 3.21 1nr9C1 HIS 0 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1nr9C1 HIS 0 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 1nr9C1 TYR 2 HA 0.00 -0.10 -0.04 -0.75 4.56 3.67 1nr9C1 TYR 2 HB2 0.02 0.05 -0.11 -0.04 3.06 2.98 1nr9C1 TYR 2 HB3 -0.00 -0.00 -0.05 -0.04 2.98 2.89 1nr9C1 TYR 2 HD2 -0.00 -0.07 -0.36 -0.04 7.15 6.68 1nr9C1 TYR 2 HE2 0.01 0.01 -0.18 -0.04 6.85 6.64 1nr9C1 GLN 3 H -1.11 0.26 0.04 -0.55 8.47 7.12 1nr9C1 GLN 3 HA -0.44 0.09 0.59 -0.75 4.36 3.85 1nr9C1 GLN 3 HB2 -0.23 -0.05 -0.08 -0.04 2.15 1.74 1nr9C1 GLN 3 HB3 -0.15 0.03 0.03 -0.04 2.02 1.89 1nr9C1 GLN 3 HG2 -0.13 0.08 0.13 -0.04 2.40 2.44 1nr9C1 GLN 3 HG3 -0.13 0.04 -0.43 -0.04 2.39 1.82 1nr9C1 GLN 3 HE21 -0.04 -0.08 -0.00 -0.04 6.97 6.81 1nr9C1 GLN 3 HE22 -0.06 0.03 0.04 -0.04 7.69 7.66 1nr9C1 HIS 4 H -0.24 0.19 0.13 -0.55 8.41 7.94 1nr9C1 HIS 4 HA 0.16 0.10 0.52 -0.75 4.63 4.65 1nr9C1 HIS 4 HB2 0.11 0.04 0.14 -0.04 3.26 3.51 1nr9C1 HIS 4 HB3 0.15 -0.04 0.00 -0.04 3.20 3.27 1nr9C1 HIS 4 HD2 0.10 0.05 -0.08 -0.04 6.97 7.00 1nr9C1 HIS 4 HE1 0.28 -0.04 -0.07 -0.04 7.75 7.87 1nr9C1 HIS 5 H 0.09 0.26 0.26 -0.55 8.41 8.48 1nr9C1 HIS 5 HA 0.09 0.10 0.81 -0.75 4.63 4.88 1nr9C1 HIS 5 HB2 0.02 -0.02 -0.12 -0.04 3.26 3.10 1nr9C1 HIS 5 HB3 -0.01 0.03 -0.21 -0.04 3.20 2.97 1nr9C1 HIS 5 HD2 -0.08 0.10 -0.05 -0.04 6.97 6.89 1nr9C1 HIS 5 HE1 0.17 0.01 -0.07 -0.04 7.75 7.82 1nr9C1 ASN 6 H 0.17 0.36 0.11 -0.55 8.53 8.62 1nr9C1 ASN 6 HA 0.21 0.43 0.79 -0.75 4.76 5.43 1nr9C1 ASN 6 HB2 0.18 0.03 0.26 -0.04 2.88 3.31 1nr9C1 ASN 6 HB3 0.14 0.04 0.11 -0.04 2.79 3.03 1nr9C1 ASN 6 HD21 0.10 -0.05 0.02 -0.04 7.03 7.07 1nr9C1 ASN 6 HD22 0.11 0.09 0.05 -0.04 7.74 7.95 1nr9C1 TRP 7 H 0.36 0.26 0.02 -0.55 7.97 8.06 1nr9C1 TRP 7 HA 0.02 0.05 0.27 -0.75 4.62 4.20 1nr9C1 TRP 7 HB2 -0.00 0.06 0.00 -0.04 3.23 3.24 1nr9C1 TRP 7 HB3 0.03 -0.10 0.11 -0.04 3.23 3.23 1nr9C1 TRP 7 HD1 0.07 -0.03 -0.10 -0.04 7.22 7.13 1nr9C1 TRP 7 HE1 0.15 0.01 -0.00 -0.04 10.20 10.32 1nr9C1 TRP 7 HE3 -0.00 0.08 -0.18 -0.04 7.59 7.45 1nr9C1 TRP 7 HZ2 0.19 0.07 -0.06 -0.04 7.44 7.60 1nr9C1 TRP 7 HZ3 -0.12 0.01 -0.01 -0.04 7.13 6.96 1nr9C1 TRP 7 HH2 0.13 -0.01 -0.21 -0.04 7.19 7.05 1nr9C1 GLN 8 H 0.27 0.05 -0.05 -0.55 8.47 8.20 1nr9C1 GLN 8 HA 0.09 0.08 0.35 -0.75 4.36 4.12 1nr9C1 GLN 8 HB2 0.16 0.01 0.12 -0.04 2.15 2.39 1nr9C1 GLN 8 HB3 0.11 -0.12 0.05 -0.04 2.02 2.02 1nr9C1 GLN 8 HG2 0.06 0.05 -0.13 -0.04 2.40 2.33 1nr9C1 GLN 8 HG3 0.08 0.02 0.05 -0.04 2.39 2.51 1nr9C1 GLN 8 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 1nr9C1 GLN 8 HE22 0.05 0.02 -0.01 -0.04 7.69 7.70 1nr9C1 GLY 9 H 0.11 0.02 -0.50 -0.55 8.43 7.51 1nr9C1 GLY 9 HA2 0.08 0.11 0.23 -0.51 4.01 3.92 1nr9C1 GLY 9 HA3 0.00 0.18 0.85 -0.51 4.01 4.53 1nr9C1 ALA 10 H 0.08 -0.08 -0.02 -0.55 8.40 7.83 1nr9C1 ALA 10 HA 0.03 0.08 0.40 -0.75 4.34 4.09 1nr9C1 ALA 10 HB3 0.06 0.00 0.06 -0.04 1.41 1.48 1nr9C1 LEU 11 H 0.02 0.07 0.18 -0.55 8.37 8.09 1nr9C1 LEU 11 HA 0.08 0.29 0.74 -0.75 4.35 4.70 1nr9C1 LEU 11 HB2 -0.00 -0.11 0.11 -0.04 1.64 1.60 1nr9C1 LEU 11 HB3 0.00 0.12 0.02 -0.04 1.64 1.74 1nr9C1 LEU 11 HG -0.02 -0.07 0.07 -0.04 1.64 1.58 1nr9C1 LEU 11 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1nr9C1 LEU 11 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 1nr9C1 LEU 12 H 0.12 0.67 0.15 -0.55 8.37 8.77 1nr9C1 LEU 12 HA 0.01 0.05 0.64 -0.75 4.35 4.30 1nr9C1 LEU 12 HB2 0.22 0.02 -0.12 -0.04 1.64 1.73 1nr9C1 LEU 12 HB3 0.16 0.01 -0.12 -0.04 1.64 1.65 1nr9C1 LEU 12 HG 0.16 -0.07 -0.36 -0.04 1.64 1.33 1nr9C1 LEU 12 HD13 0.17 0.02 -0.23 -0.04 0.93 0.84 1nr9C1 LEU 12 HD23 0.09 0.01 -0.12 -0.04 0.89 0.83 1nr9C1 ASP 13 H -0.20 0.11 0.06 -0.55 8.40 7.83 1nr9C1 ASP 13 HA -0.08 0.15 0.52 -0.75 4.63 4.46 1nr9C1 ASP 13 HB2 -0.12 -0.00 0.09 -0.04 2.71 2.64 1nr9C1 ASP 13 HB3 -0.27 -0.02 0.20 -0.04 2.70 2.57 1nr9C1 TYR 14 H 0.09 0.60 -0.05 -0.55 8.29 8.38 1nr9C1 TYR 14 HA 0.02 0.15 0.77 -0.75 4.56 4.76 1nr9C1 TYR 14 HB2 0.12 -0.05 -0.06 -0.04 3.06 3.03 1nr9C1 TYR 14 HB3 0.06 0.09 -0.06 -0.04 2.98 3.03 1nr9C1 TYR 14 HD2 -0.04 -0.02 -0.10 -0.04 7.15 6.95 1nr9C1 TYR 14 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.78 1nr9C1 PRO 15 HA 0.05 0.06 0.46 -0.51 4.44 4.51 1nr9C1 PRO 15 HB2 0.06 0.06 -0.11 -0.04 2.28 2.25 1nr9C1 PRO 15 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1nr9C1 PRO 15 HG2 0.07 0.02 0.01 -0.04 2.03 2.09 1nr9C1 PRO 15 HG3 0.06 -0.01 0.01 -0.04 2.03 2.06 1nr9C1 PRO 15 HD2 0.16 0.31 -0.13 -0.04 3.68 3.97 1nr9C1 PRO 15 HD3 0.20 0.10 0.13 -0.04 3.65 4.03 1nr9C1 VAL 16 H 0.02 0.22 0.19 -0.55 8.24 8.13 1nr9C1 VAL 16 HA 0.10 0.23 0.79 -0.75 4.13 4.50 1nr9C1 VAL 16 HB -0.14 0.00 -0.03 -0.04 2.12 1.90 1nr9C1 VAL 16 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 1nr9C1 VAL 16 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1nr9C1 SER 17 H 0.07 0.17 0.01 -0.55 8.46 8.17 1nr9C1 SER 17 HA 0.02 0.13 0.75 -0.75 4.49 4.63 1nr9C1 SER 17 HB2 0.01 -0.02 -0.07 -0.04 3.95 3.82 1nr9C1 SER 17 HB3 0.02 0.06 -0.12 -0.04 3.93 3.86 1nr9C1 LYS 18 H 0.02 0.21 0.19 -0.55 8.42 8.28 1nr9C1 LYS 18 HA -0.02 0.20 0.63 -0.75 4.32 4.38 1nr9C1 LYS 18 HB2 -0.07 0.03 0.02 -0.04 1.87 1.81 1nr9C1 LYS 18 HB3 -0.04 0.02 -0.22 -0.04 1.79 1.51 1nr9C1 LYS 18 HG2 -0.02 -0.08 -0.10 -0.04 1.46 1.22 1nr9C1 LYS 18 HG3 -0.04 0.01 -0.28 -0.04 1.46 1.11 1nr9C1 LYS 18 HD2 -0.14 0.02 -0.18 -0.04 1.69 1.35 1nr9C1 LYS 18 HD3 -0.07 -0.02 -0.12 -0.04 1.68 1.43 1nr9C1 LYS 18 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 1nr9C1 LYS 18 HE3 -0.03 0.01 -0.13 -0.04 2.99 2.81 1nr9C1 VAL 19 H -0.06 0.54 0.22 -0.55 8.24 8.39 1nr9C1 VAL 19 HA -0.04 0.31 1.05 -0.75 4.13 4.69 1nr9C1 VAL 19 HB -0.06 -0.07 0.13 -0.04 2.12 2.08 1nr9C1 VAL 19 HG13 -0.05 0.00 -0.29 -0.04 0.97 0.59 1nr9C1 VAL 19 HG23 -0.03 0.00 -0.26 -0.04 0.95 0.63 1nr9C1 VAL 20 H -0.07 0.46 0.30 -0.55 8.24 8.38 1nr9C1 VAL 20 HA -0.20 0.12 0.86 -0.75 4.13 4.16 1nr9C1 VAL 20 HB -0.02 0.00 0.09 -0.04 2.12 2.15 1nr9C1 VAL 20 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1nr9C1 VAL 20 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.75 1nr9C1 CYS 21 H -0.44 0.71 0.42 -0.55 8.50 8.65 1nr9C1 CYS 21 HA -0.21 0.23 1.11 -0.75 4.58 4.96 1nr9C1 CYS 21 HB2 -1.95 -0.04 -0.09 -0.04 2.97 0.85 1nr9C1 CYS 21 HB3 -0.38 0.04 0.00 -0.04 2.97 2.60 1nr9C1 VAL 22 H -0.06 0.31 0.19 -0.55 8.24 8.13 1nr9C1 VAL 22 HA 0.01 0.38 0.72 -0.75 4.13 4.48 1nr9C1 VAL 22 HB 0.10 -0.11 -0.32 -0.04 2.12 1.75 1nr9C1 VAL 22 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 1nr9C1 VAL 22 HG23 0.04 0.02 -0.04 -0.04 0.95 0.92 1nr9C1 GLY 23 H 0.16 0.16 0.20 -0.55 8.43 8.41 1nr9C1 GLY 23 HA2 0.56 0.14 0.46 -0.51 4.01 4.66 1nr9C1 GLY 23 HA3 0.35 -0.02 0.28 -0.51 4.01 4.12 1nr9C1 SER 24 H 0.16 0.14 0.06 -0.55 8.46 8.28 1nr9C1 SER 24 HA 0.17 0.13 0.74 -0.75 4.49 4.77 1nr9C1 SER 24 HB2 0.14 0.07 -0.09 -0.04 3.95 4.03 1nr9C1 SER 24 HB3 0.13 -0.04 0.11 -0.04 3.93 4.08 1nr9C1 ASN 25 H 0.19 0.14 0.06 -0.55 8.53 8.37 1nr9C1 ASN 25 HA 0.03 0.16 0.85 -0.75 4.76 5.05 1nr9C1 ASN 25 HB2 0.09 -0.16 -0.35 -0.04 2.88 2.42 1nr9C1 ASN 25 HB3 -0.01 0.14 -0.03 -0.04 2.79 2.84 1nr9C1 ASN 25 HD21 -0.03 0.50 0.07 -0.04 7.03 7.53 1nr9C1 ASN 25 HD22 -0.14 0.13 0.01 -0.04 7.74 7.70 1nr9C1 TYR 26 H 0.17 0.05 0.07 -0.55 8.29 8.03 1nr9C1 TYR 26 HA 0.01 0.54 0.98 -0.75 4.56 5.34 1nr9C1 TYR 26 HB2 0.04 0.18 0.01 -0.04 3.06 3.25 1nr9C1 TYR 26 HB3 0.03 -0.20 0.04 -0.04 2.98 2.81 1nr9C1 TYR 26 HD2 0.04 -0.15 -0.26 -0.04 7.15 6.74 1nr9C1 TYR 26 HE2 0.04 0.21 -0.38 -0.04 6.85 6.68 1nr9C1 ALA 27 H 0.19 0.22 0.17 -0.55 8.40 8.43 1nr9C1 ALA 27 HA 0.04 0.16 0.47 -0.75 4.34 4.26 1nr9C1 ALA 27 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 1nr9C1 PRO 38 HA 0.01 -0.10 0.15 -0.51 4.44 3.98 1nr9C1 PRO 38 HB2 0.01 -0.19 0.14 -0.04 2.28 2.20 1nr9C1 PRO 38 HB3 -0.04 -0.04 0.16 -0.04 2.02 2.07 1nr9C1 PRO 38 HG2 -0.03 0.20 -0.09 -0.04 2.03 2.08 1nr9C1 PRO 38 HG3 -0.27 -0.02 0.02 -0.04 2.03 1.72 1nr9C1 PRO 38 HD2 -0.08 -0.01 -0.01 -0.04 3.68 3.54 1nr9C1 PRO 38 HD3 -0.10 -0.04 0.04 -0.04 3.65 3.50 1nr9C1 GLU 39 H 0.04 0.03 0.06 -0.55 8.60 8.19 1nr9C1 GLU 39 HA 0.03 0.04 0.42 -0.75 4.29 4.02 1nr9C1 GLU 39 HB2 0.05 0.06 -0.02 -0.04 2.09 2.14 1nr9C1 GLU 39 HB3 0.02 -0.03 0.16 -0.04 1.99 2.10 1nr9C1 GLU 39 HG2 0.02 -0.00 0.04 -0.04 2.34 2.37 1nr9C1 GLU 39 HG3 0.03 -0.09 0.06 -0.04 2.34 2.30 1nr9C1 GLU 40 H -0.01 0.06 0.14 -0.55 8.60 8.24 1nr9C1 GLU 40 HA -0.25 0.21 0.76 -0.75 4.29 4.25 1nr9C1 GLU 40 HB2 0.01 -0.08 0.14 -0.04 2.09 2.12 1nr9C1 GLU 40 HB3 -0.11 0.09 0.04 -0.04 1.99 1.98 1nr9C1 GLU 40 HG2 -0.06 0.04 0.04 -0.04 2.34 2.32 1nr9C1 GLU 40 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.23 1nr9C1 PRO 41 HA -0.22 -0.02 0.38 -0.51 4.44 4.07 1nr9C1 PRO 41 HB2 -0.47 0.01 -0.00 -0.04 2.28 1.77 1nr9C1 PRO 41 HB3 -0.29 0.06 0.05 -0.04 2.02 1.79 1nr9C1 PRO 41 HG2 -0.91 0.05 0.09 -0.04 2.03 1.21 1nr9C1 PRO 41 HG3 -1.72 0.04 0.11 -0.04 2.03 0.42 1nr9C1 PRO 41 HD2 -1.44 0.06 0.19 -0.04 3.68 2.45 1nr9C1 PRO 41 HD3 -0.95 0.21 0.24 -0.04 3.65 3.12 1nr9C1 VAL 42 H -0.01 0.02 0.23 -0.55 8.24 7.93 1nr9C1 VAL 42 HA -0.08 0.15 0.73 -0.75 4.13 4.18 1nr9C1 VAL 42 HB 0.09 -0.27 0.26 -0.04 2.12 2.15 1nr9C1 VAL 42 HG13 -0.11 0.02 -0.15 -0.04 0.97 0.69 1nr9C1 VAL 42 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1nr9C1 LEU 43 H -0.10 0.17 0.16 -0.55 8.37 8.06 1nr9C1 LEU 43 HA -0.02 0.46 1.20 -0.75 4.35 5.24 1nr9C1 LEU 43 HB2 -0.08 -0.03 0.06 -0.04 1.64 1.54 1nr9C1 LEU 43 HB3 0.16 -0.04 -0.11 -0.04 1.64 1.61 1nr9C1 LEU 43 HG 0.14 0.01 -0.13 -0.04 1.64 1.62 1nr9C1 LEU 43 HD13 0.04 0.08 -0.50 -0.04 0.93 0.51 1nr9C1 LEU 43 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 1nr9C1 PHE 44 H -0.24 0.66 0.34 -0.55 8.34 8.55 1nr9C1 PHE 44 HA -0.11 0.09 0.72 -0.75 4.62 4.57 1nr9C1 PHE 44 HB2 0.04 -0.09 0.05 -0.04 3.15 3.10 1nr9C1 PHE 44 HB3 -0.11 0.02 -0.22 -0.04 3.06 2.71 1nr9C1 PHE 44 HD2 0.09 -0.03 -0.38 -0.04 7.28 6.91 1nr9C1 PHE 44 HE2 0.13 0.11 -0.28 -0.04 7.38 7.30 1nr9C1 PHE 44 HZ 0.10 0.05 -0.14 -0.04 7.32 7.29 1nr9C1 ILE 45 H 0.11 0.13 0.13 -0.55 8.25 8.07 1nr9C1 ILE 45 HA -0.17 0.36 1.23 -0.75 4.18 4.84 1nr9C1 ILE 45 HB -0.17 -0.07 0.00 -0.04 1.89 1.62 1nr9C1 ILE 45 HG12 -0.38 0.07 -0.19 -0.04 1.49 0.95 1nr9C1 ILE 45 HG13 -0.43 -0.12 -0.43 -0.04 1.21 0.20 1nr9C1 ILE 45 HG23 -0.15 0.00 -0.31 -0.04 0.93 0.43 1nr9C1 ILE 45 HD13 -1.04 -0.00 -0.14 -0.04 0.88 -0.34 1nr9C1 LYS 46 H -0.07 0.80 0.33 -0.55 8.42 8.93 1nr9C1 LYS 46 HA 0.02 0.16 0.83 -0.75 4.32 4.58 1nr9C1 LYS 46 HB2 -0.04 -0.08 0.10 -0.04 1.87 1.81 1nr9C1 LYS 46 HB3 -0.05 0.07 -0.05 -0.04 1.79 1.72 1nr9C1 LYS 46 HG2 0.08 0.22 -0.13 -0.04 1.46 1.59 1nr9C1 LYS 46 HG3 0.15 -0.12 -0.20 -0.04 1.46 1.25 1nr9C1 LYS 46 HD2 -0.02 -0.12 -0.12 -0.04 1.69 1.39 1nr9C1 LYS 46 HD3 -0.07 0.02 -0.20 -0.04 1.68 1.39 1nr9C1 LYS 46 HE2 0.25 -0.15 -0.08 -0.04 2.99 2.97 1nr9C1 LYS 46 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 1nr9C1 PRO 47 HA -0.03 0.11 0.54 -0.51 4.44 4.55 1nr9C1 PRO 47 HB2 -0.01 -0.09 0.08 -0.04 2.28 2.21 1nr9C1 PRO 47 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1nr9C1 PRO 47 HG2 -0.03 -0.04 -0.14 -0.04 2.03 1.79 1nr9C1 PRO 47 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 1nr9C1 PRO 47 HD2 -0.03 0.20 0.23 -0.04 3.68 4.03 1nr9C1 PRO 47 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 1nr9C1 GLU 48 H -0.01 0.26 0.23 -0.55 8.60 8.54 1nr9C1 GLU 48 HA -0.01 0.04 0.22 -0.75 4.29 3.79 1nr9C1 GLU 48 HB2 0.01 0.25 0.13 -0.04 2.09 2.44 1nr9C1 GLU 48 HB3 0.01 -0.08 0.09 -0.04 1.99 1.97 1nr9C1 GLU 48 HG2 0.03 0.03 -0.12 -0.04 2.34 2.23 1nr9C1 GLU 48 HG3 0.04 -0.07 -0.19 -0.04 2.34 2.08 1nr9C1 THR 49 H -0.01 0.02 -0.39 -0.55 8.28 7.34 1nr9C1 THR 49 HA 0.01 0.15 0.38 -0.75 4.39 4.18 1nr9C1 THR 49 HB 0.00 -0.06 0.06 -0.04 4.32 4.27 1nr9C1 THR 49 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1nr9C1 ALA 50 H -0.05 0.26 -0.85 -0.55 8.40 7.22 1nr9C1 ALA 50 HA -0.08 -0.08 0.96 -0.75 4.34 4.38 1nr9C1 ALA 50 HB3 -0.12 0.06 -0.13 -0.04 1.41 1.17 1nr9C1 LEU 51 H -0.08 0.24 -0.01 -0.55 8.37 7.97 1nr9C1 LEU 51 HA -0.22 0.27 0.59 -0.75 4.35 4.23 1nr9C1 LEU 51 HB2 -0.22 0.07 0.07 -0.04 1.64 1.52 1nr9C1 LEU 51 HB3 -1.02 0.01 -0.02 -0.04 1.64 0.56 1nr9C1 LEU 51 HG -0.12 -0.04 -0.10 -0.04 1.64 1.34 1nr9C1 LEU 51 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1nr9C1 LEU 51 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 1nr9C1 CYS 52 H -0.21 0.44 0.24 -0.55 8.50 8.43 1nr9C1 CYS 52 HA 0.11 0.21 0.63 -0.75 4.58 4.77 1nr9C1 CYS 52 HB2 0.05 -0.02 0.08 -0.04 2.97 3.04 1nr9C1 CYS 52 HB3 0.03 0.07 -0.17 -0.04 2.97 2.86 1nr9C1 ASP 53 H 0.11 0.22 0.13 -0.55 8.40 8.32 1nr9C1 ASP 53 HA 0.23 0.21 0.69 -0.75 4.63 5.01 1nr9C1 ASP 53 HB2 0.05 0.10 0.10 -0.04 2.71 2.92 1nr9C1 ASP 53 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.81 1nr9C1 LEU 54 H 0.06 0.81 0.29 -0.55 8.37 8.98 1nr9C1 LEU 54 HA -0.00 0.13 0.33 -0.75 4.35 4.05 1nr9C1 LEU 54 HB2 -0.03 -0.06 -0.58 -0.04 1.64 0.93 1nr9C1 LEU 54 HB3 -0.04 0.05 -0.56 -0.04 1.64 1.06 1nr9C1 LEU 54 HG -0.03 -0.05 -0.19 -0.04 1.64 1.32 1nr9C1 LEU 54 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1nr9C1 LEU 54 HD23 -0.05 0.03 -0.29 -0.04 0.89 0.54 1nr9C1 ARG 55 H -0.01 0.02 -0.50 -0.55 8.46 7.41 1nr9C1 ARG 55 HA -0.06 0.11 0.63 -0.75 4.34 4.26 1nr9C1 ARG 55 HB2 -0.07 -0.00 -0.00 -0.04 1.90 1.78 1nr9C1 ARG 55 HB3 -0.09 0.01 0.07 -0.04 1.80 1.75 1nr9C1 ARG 55 HG2 -0.18 -0.00 0.02 -0.04 1.67 1.46 1nr9C1 ARG 55 HG3 -0.12 -0.07 -0.04 -0.04 1.67 1.39 1nr9C1 ARG 55 HD2 -0.16 0.00 0.02 -0.04 3.22 3.04 1nr9C1 ARG 55 HD3 -0.27 0.02 0.02 -0.04 3.22 2.96 1nr9C1 GLN 56 H -0.03 0.29 -0.25 -0.55 8.47 7.95 1nr9C1 GLN 56 HA -0.04 0.15 0.84 -0.75 4.36 4.56 1nr9C1 GLN 56 HB2 -0.05 0.09 0.08 -0.04 2.15 2.22 1nr9C1 GLN 56 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1nr9C1 GLN 56 HG2 -0.08 -0.10 -0.08 -0.04 2.40 2.09 1nr9C1 GLN 56 HG3 -0.13 0.02 0.02 -0.04 2.39 2.26 1nr9C1 GLN 56 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.80 1nr9C1 GLN 56 HE22 -0.08 -0.09 -0.21 -0.04 7.69 7.27 1nr9C1 PRO 57 HA 0.00 0.11 0.58 -0.51 4.44 4.62 1nr9C1 PRO 57 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 1nr9C1 PRO 57 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 1nr9C1 PRO 57 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1nr9C1 PRO 57 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1nr9C1 PRO 57 HD2 -0.03 0.08 0.21 -0.04 3.68 3.89 1nr9C1 PRO 57 HD3 -0.03 0.15 0.23 -0.04 3.65 3.96 1nr9C1 LEU 58 H 0.02 0.36 0.28 -0.55 8.37 8.48 1nr9C1 LEU 58 HA 0.04 0.12 0.46 -0.75 4.35 4.21 1nr9C1 LEU 58 HB2 0.04 -0.12 0.01 -0.04 1.64 1.52 1nr9C1 LEU 58 HB3 0.05 0.07 -0.09 -0.04 1.64 1.64 1nr9C1 LEU 58 HG 0.02 0.03 -0.03 -0.04 1.64 1.61 1nr9C1 LEU 58 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.77 1nr9C1 LEU 58 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 1nr9C1 ALA 59 H 0.06 0.27 0.15 -0.55 8.40 8.34 1nr9C1 ALA 59 HA 0.06 0.03 0.83 -0.75 4.34 4.51 1nr9C1 ALA 59 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1nr9C1 ILE 60 H 0.06 0.14 0.05 -0.55 8.25 7.95 1nr9C1 ILE 60 HA 0.14 0.32 0.86 -0.75 4.18 4.76 1nr9C1 ILE 60 HB 0.07 0.05 0.00 -0.04 1.89 1.98 1nr9C1 ILE 60 HG12 0.05 -0.06 -0.08 -0.04 1.49 1.36 1nr9C1 ILE 60 HG13 0.04 0.11 -0.31 -0.04 1.21 1.00 1nr9C1 ILE 60 HG23 0.10 0.01 -0.31 -0.04 0.93 0.69 1nr9C1 ILE 60 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1nr9C1 PRO 61 HA 0.06 -0.00 0.45 -0.51 4.44 4.44 1nr9C1 PRO 61 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.17 1nr9C1 PRO 61 HB3 0.18 -0.05 0.05 -0.04 2.02 2.16 1nr9C1 PRO 61 HG2 -0.80 0.07 0.01 -0.04 2.03 1.26 1nr9C1 PRO 61 HG3 -0.04 0.07 -0.01 -0.04 2.03 2.01 1nr9C1 PRO 61 HD2 -0.13 0.08 0.11 -0.04 3.68 3.70 1nr9C1 PRO 61 HD3 0.15 0.28 0.13 -0.04 3.65 4.17 1nr9C1 SER 62 H 0.02 0.05 0.20 -0.55 8.46 8.19 1nr9C1 SER 62 HA -0.01 0.28 0.90 -0.75 4.49 4.90 1nr9C1 SER 62 HB2 0.00 0.09 0.02 -0.04 3.95 4.01 1nr9C1 SER 62 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.92 1nr9C1 ASP 63 H -0.10 0.03 0.06 -0.55 8.40 7.84 1nr9C1 ASP 63 HA -0.19 0.27 1.01 -0.75 4.63 4.97 1nr9C1 ASP 63 HB2 -0.57 0.02 0.09 -0.04 2.71 2.21 1nr9C1 ASP 63 HB3 -0.37 0.03 0.19 -0.04 2.70 2.51 1nr9C1 PHE 64 H -0.01 0.20 -0.30 -0.55 8.34 7.67 1nr9C1 PHE 64 HA -0.08 0.25 0.96 -0.75 4.62 4.99 1nr9C1 PHE 64 HB2 -0.19 0.03 0.00 -0.04 3.15 2.95 1nr9C1 PHE 64 HB3 -0.15 0.01 0.19 -0.04 3.06 3.06 1nr9C1 PHE 64 HD2 -0.10 -0.04 -0.03 -0.04 7.28 7.06 1nr9C1 PHE 64 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.26 1nr9C1 PHE 64 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1nr9C1 GLY 65 H -0.04 0.09 -0.17 -0.55 8.43 7.76 1nr9C1 GLY 65 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 1nr9C1 GLY 65 HA3 -0.03 0.05 0.49 -0.51 4.01 4.01 1nr9C1 SER 66 H -0.05 0.05 0.14 -0.55 8.46 8.06 1nr9C1 SER 66 HA 0.01 0.07 0.40 -0.75 4.49 4.22 1nr9C1 SER 66 HB2 -0.01 0.01 0.13 -0.04 3.95 4.03 1nr9C1 SER 66 HB3 -0.15 -0.12 0.08 -0.04 3.93 3.70 1nr9C1 VAL 67 H 0.06 0.21 0.24 -0.55 8.24 8.20 1nr9C1 VAL 67 HA -0.03 0.14 0.90 -0.75 4.13 4.39 1nr9C1 VAL 67 HB 0.06 0.03 0.21 -0.04 2.12 2.37 1nr9C1 VAL 67 HG13 0.09 0.00 -0.12 -0.04 0.97 0.90 1nr9C1 VAL 67 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 1nr9C1 HIS 68 H 0.06 0.50 0.28 -0.55 8.41 8.71 1nr9C1 HIS 68 HA -0.07 0.26 1.22 -0.75 4.63 5.28 1nr9C1 HIS 68 HB2 -0.07 0.03 0.10 -0.04 3.26 3.28 1nr9C1 HIS 68 HB3 -0.16 0.05 0.03 -0.04 3.20 3.08 1nr9C1 HIS 68 HD2 -0.05 -0.07 -0.62 -0.04 6.97 6.18 1nr9C1 HIS 68 HE1 -0.07 0.01 -0.10 -0.04 7.75 7.54 1nr9C1 HIS 69 H -0.45 0.48 0.27 -0.55 8.41 8.17 1nr9C1 HIS 69 HA 0.07 0.16 0.77 -0.75 4.63 4.87 1nr9C1 HIS 69 HB2 0.02 -0.03 -0.15 -0.04 3.26 3.06 1nr9C1 HIS 69 HB3 0.03 0.02 -0.17 -0.04 3.20 3.03 1nr9C1 HIS 69 HD2 -0.01 0.07 -0.37 -0.04 6.97 6.61 1nr9C1 HIS 69 HE1 -0.04 0.27 -0.03 -0.04 7.75 7.90 1nr9C1 GLU 70 H 0.13 0.19 -0.16 -0.55 8.60 8.21 1nr9C1 GLU 70 HA 0.09 0.14 0.72 -0.75 4.29 4.49 1nr9C1 GLU 70 HB2 0.10 -0.01 0.09 -0.04 2.09 2.23 1nr9C1 GLU 70 HB3 0.09 0.00 -0.08 -0.04 1.99 1.96 1nr9C1 GLU 70 HG2 0.05 0.01 -0.13 -0.04 2.34 2.22 1nr9C1 GLU 70 HG3 0.07 0.04 -0.39 -0.04 2.34 2.02 1nr9C1 VAL 71 H 0.08 0.14 -0.05 -0.55 8.24 7.85 1nr9C1 VAL 71 HA 0.03 0.40 0.80 -0.75 4.13 4.61 1nr9C1 VAL 71 HB 0.01 -0.05 -0.04 -0.04 2.12 2.00 1nr9C1 VAL 71 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 1nr9C1 VAL 71 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 1nr9C1 GLU 72 H 0.01 0.48 0.25 -0.55 8.60 8.80 1nr9C1 GLU 72 HA 0.07 0.28 0.79 -0.75 4.29 4.68 1nr9C1 GLU 72 HB2 0.05 -0.05 -0.19 -0.04 2.09 1.86 1nr9C1 GLU 72 HB3 0.10 -0.09 -0.10 -0.04 1.99 1.87 1nr9C1 GLU 72 HG2 0.10 0.27 -1.06 -0.04 2.34 1.61 1nr9C1 GLU 72 HG3 0.07 0.00 -0.92 -0.04 2.34 1.46 1nr9C1 LEU 73 H 0.13 0.23 0.08 -0.55 8.37 8.27 1nr9C1 LEU 73 HA 0.07 0.12 0.65 -0.75 4.35 4.43 1nr9C1 LEU 73 HB2 0.14 -0.01 0.09 -0.04 1.64 1.82 1nr9C1 LEU 73 HB3 0.13 -0.02 0.15 -0.04 1.64 1.86 1nr9C1 LEU 73 HG 0.17 0.01 -0.32 -0.04 1.64 1.46 1nr9C1 LEU 73 HD13 0.16 0.04 0.05 -0.04 0.93 1.13 1nr9C1 LEU 73 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1nr9C1 ALA 74 H 0.01 0.85 0.41 -0.55 8.40 9.11 1nr9C1 ALA 74 HA 0.08 0.31 0.91 -0.75 4.34 4.88 1nr9C1 ALA 74 HB3 0.01 -0.04 -0.24 -0.04 1.41 1.10 1nr9C1 VAL 75 H 0.09 0.65 0.35 -0.55 8.24 8.77 1nr9C1 VAL 75 HA -0.05 0.28 1.02 -0.75 4.13 4.63 1nr9C1 VAL 75 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 1nr9C1 VAL 75 HG13 -0.18 0.00 -0.07 -0.04 0.97 0.68 1nr9C1 VAL 75 HG23 0.16 0.03 -0.14 -0.04 0.95 0.97 1nr9C1 LEU 76 H -0.36 0.42 0.19 -0.55 8.37 8.07 1nr9C1 LEU 76 HA -0.49 0.30 0.88 -0.75 4.35 4.29 1nr9C1 LEU 76 HB2 -1.97 0.03 -0.16 -0.04 1.64 -0.50 1nr9C1 LEU 76 HB3 -0.74 -0.16 -0.03 -0.04 1.64 0.67 1nr9C1 LEU 76 HG -0.78 0.02 -0.37 -0.04 1.64 0.47 1nr9C1 LEU 76 HD13 -0.93 0.05 -0.11 -0.04 0.93 -0.11 1nr9C1 LEU 76 HD23 -0.62 -0.02 -0.20 -0.04 0.89 0.01 1nr9C1 ILE 77 H -0.32 0.76 0.20 -0.55 8.25 8.34 1nr9C1 ILE 77 HA -0.23 0.04 0.57 -0.75 4.18 3.81 1nr9C1 ILE 77 HB -0.17 0.15 0.06 -0.04 1.89 1.89 1nr9C1 ILE 77 HG12 -0.07 0.00 -0.15 -0.04 1.49 1.23 1nr9C1 ILE 77 HG13 -0.09 -0.01 -0.12 -0.04 1.21 0.94 1nr9C1 ILE 77 HG23 -0.12 -0.07 -0.45 -0.04 0.93 0.25 1nr9C1 ILE 77 HD13 -0.12 0.01 -0.33 -0.04 0.88 0.40 1nr9C1 GLY 78 H -0.20 0.65 0.24 -0.55 8.43 8.58 1nr9C1 GLY 78 HA2 -0.57 0.05 0.73 -0.51 4.01 3.71 1nr9C1 GLY 78 HA3 -0.15 0.13 0.35 -0.51 4.01 3.83 1nr9C1 ALA 79 H -0.10 0.21 0.04 -0.55 8.40 8.01 1nr9C1 ALA 79 HA -0.01 0.08 0.67 -0.75 4.34 4.32 1nr9C1 ALA 79 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1nr9C1 THR 80 H -0.02 0.07 0.14 -0.55 8.28 7.92 1nr9C1 THR 80 HA -0.02 0.33 0.53 -0.75 4.39 4.47 1nr9C1 THR 80 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1nr9C1 THR 80 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.96 1nr9C1 LEU 81 H -0.01 0.36 0.16 -0.55 8.37 8.34 1nr9C1 LEU 81 HA 0.00 0.08 0.73 -0.75 4.35 4.42 1nr9C1 LEU 81 HB2 0.00 0.00 0.20 -0.04 1.64 1.80 1nr9C1 LEU 81 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1nr9C1 LEU 81 HG -0.02 0.18 -0.42 -0.04 1.64 1.34 1nr9C1 LEU 81 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1nr9C1 LEU 81 HD23 0.01 0.04 -0.17 -0.04 0.89 0.72 1nr9C1 ARG 82 H 0.01 0.24 -0.01 -0.55 8.46 8.15 1nr9C1 ARG 82 HA -0.01 0.24 0.90 -0.75 4.34 4.71 1nr9C1 ARG 82 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 1nr9C1 ARG 82 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.77 1nr9C1 ARG 82 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.49 1nr9C1 ARG 82 HG3 -0.03 0.03 -0.24 -0.04 1.67 1.39 1nr9C1 ARG 82 HD2 -0.05 0.18 0.02 -0.04 3.22 3.33 1nr9C1 ARG 82 HD3 -0.02 -0.09 -0.04 -0.04 3.22 3.02 1nr9C1 GLN 83 H -0.06 0.95 0.13 -0.55 8.47 8.95 1nr9C1 GLN 83 HA -0.08 0.13 0.10 -0.75 4.36 3.76 1nr9C1 GLN 83 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1nr9C1 GLN 83 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.96 1nr9C1 GLN 83 HG2 -0.11 0.26 0.08 -0.04 2.40 2.58 1nr9C1 GLN 83 HG3 -0.06 -0.11 -0.25 -0.04 2.39 1.93 1nr9C1 GLN 83 HE21 -0.09 -0.03 -0.01 -0.04 6.97 6.80 1nr9C1 GLN 83 HE22 -0.06 -0.05 -0.05 -0.04 7.69 7.49 1nr9C1 ALA 84 H 0.00 0.08 -0.50 -0.55 8.40 7.43 1nr9C1 ALA 84 HA 0.09 0.09 0.47 -0.75 4.34 4.24 1nr9C1 ALA 84 HB3 0.09 -0.04 -0.06 -0.04 1.41 1.36 1nr9C1 THR 85 H -0.14 0.05 0.17 -0.55 8.28 7.81 1nr9C1 THR 85 HA -0.08 0.23 0.54 -0.75 4.39 4.33 1nr9C1 THR 85 HB -0.15 -0.00 0.16 -0.04 4.32 4.28 1nr9C1 THR 85 HG23 -0.32 0.06 0.07 -0.04 1.22 1.00 1nr9C1 GLU 86 H -0.03 0.22 0.14 -0.55 8.60 8.38 1nr9C1 GLU 86 HA 0.02 0.16 0.28 -0.75 4.29 4.00 1nr9C1 GLU 86 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 1nr9C1 GLU 86 HB3 -0.00 -0.01 0.00 -0.04 1.99 1.94 1nr9C1 GLU 86 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 1nr9C1 GLU 86 HG3 0.03 0.02 -0.16 -0.04 2.34 2.19 1nr9C1 GLU 87 H -0.04 -0.00 -0.36 -0.55 8.60 7.65 1nr9C1 GLU 87 HA 0.02 0.15 0.47 -0.75 4.29 4.18 1nr9C1 GLU 87 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 1nr9C1 GLU 87 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.89 1nr9C1 GLU 87 HG2 0.05 -0.01 -0.11 -0.04 2.34 2.23 1nr9C1 GLU 87 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1nr9C1 HIS 88 H -0.01 0.01 -0.13 -0.55 8.41 7.73 1nr9C1 HIS 88 HA -0.00 0.06 0.36 -0.75 4.63 4.29 1nr9C1 HIS 88 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.36 1nr9C1 HIS 88 HB3 -0.01 0.11 -0.03 -0.04 3.20 3.23 1nr9C1 HIS 88 HD2 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1nr9C1 HIS 88 HE1 -0.01 0.05 0.03 -0.04 7.75 7.78 1nr9C1 VAL 89 H 0.08 0.44 -0.43 -0.55 8.24 7.79 1nr9C1 VAL 89 HA 0.03 0.05 0.24 -0.75 4.13 3.71 1nr9C1 VAL 89 HB 0.04 0.16 0.01 -0.04 2.12 2.29 1nr9C1 VAL 89 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1nr9C1 VAL 89 HG23 0.04 0.09 -0.16 -0.04 0.95 0.87 1nr9C1 ARG 90 H 0.05 0.30 -0.31 -0.55 8.46 7.94 1nr9C1 ARG 90 HA 0.04 0.01 0.42 -0.75 4.34 4.05 1nr9C1 ARG 90 HB2 0.04 0.10 0.15 -0.04 1.90 2.15 1nr9C1 ARG 90 HB3 0.05 -0.02 0.04 -0.04 1.80 1.82 1nr9C1 ARG 90 HG2 0.05 -0.08 0.05 -0.04 1.67 1.65 1nr9C1 ARG 90 HG3 0.04 0.19 0.16 -0.04 1.67 2.02 1nr9C1 ARG 90 HD2 0.04 -0.01 0.02 -0.04 3.22 3.22 1nr9C1 ARG 90 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1nr9C1 LYS 91 H 0.05 0.32 -0.11 -0.55 8.42 8.12 1nr9C1 LYS 91 HA 0.02 0.04 0.42 -0.75 4.32 4.05 1nr9C1 LYS 91 HB2 0.02 0.09 0.06 -0.04 1.87 2.00 1nr9C1 LYS 91 HB3 0.01 -0.03 0.06 -0.04 1.79 1.78 1nr9C1 LYS 91 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1nr9C1 LYS 91 HG3 0.05 0.06 0.03 -0.04 1.46 1.57 1nr9C1 LYS 91 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.67 1nr9C1 LYS 91 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1nr9C1 LYS 91 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 1nr9C1 LYS 91 HE3 0.08 -0.03 -0.08 -0.04 2.99 2.91 1nr9C1 ALA 92 H 0.00 0.28 -0.48 -0.55 8.40 7.65 1nr9C1 ALA 92 HA -0.04 0.02 0.46 -0.75 4.34 4.03 1nr9C1 ALA 92 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 1nr9C1 ILE 93 H -0.04 0.35 -0.05 -0.55 8.25 7.96 1nr9C1 ILE 93 HA -0.18 0.01 0.46 -0.75 4.18 3.72 1nr9C1 ILE 93 HB -0.03 0.12 0.16 -0.04 1.89 2.10 1nr9C1 ILE 93 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.33 1nr9C1 ILE 93 HG13 -0.03 0.23 0.10 -0.04 1.21 1.47 1nr9C1 ILE 93 HG23 -0.35 -0.03 -0.08 -0.04 0.93 0.43 1nr9C1 ILE 93 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.86 1nr9C1 ALA 94 H -0.30 0.81 0.47 -0.55 8.40 8.84 1nr9C1 ALA 94 HA -0.09 0.18 0.97 -0.75 4.34 4.65 1nr9C1 ALA 94 HB3 -0.23 -0.01 -0.06 -0.04 1.41 1.07 1nr9C1 GLY 95 H -0.43 0.26 0.27 -0.55 8.43 7.99 1nr9C1 GLY 95 HA2 -0.13 0.10 0.31 -0.51 4.01 3.78 1nr9C1 GLY 95 HA3 -0.06 0.03 0.21 -0.51 4.01 3.67 1nr9C1 TYR 96 H 0.20 0.38 0.18 -0.55 8.29 8.50 1nr9C1 TYR 96 HA 0.15 0.38 1.09 -0.75 4.56 5.42 1nr9C1 TYR 96 HB2 -0.46 -0.00 0.10 -0.04 3.06 2.66 1nr9C1 TYR 96 HB3 -0.22 0.06 0.07 -0.04 2.98 2.85 1nr9C1 TYR 96 HD2 -0.16 0.08 -0.06 -0.04 7.15 6.97 1nr9C1 TYR 96 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1nr9C1 GLY 97 H 0.13 0.80 0.40 -0.55 8.43 9.22 1nr9C1 GLY 97 HA2 -0.16 0.12 0.73 -0.51 4.01 4.20 1nr9C1 GLY 97 HA3 -0.61 0.15 0.29 -0.51 4.01 3.33 1nr9C1 VAL 98 H -0.47 0.18 0.20 -0.55 8.24 7.60 1nr9C1 VAL 98 HA -0.28 0.24 1.07 -0.75 4.13 4.42 1nr9C1 VAL 98 HB -0.22 -0.02 -0.12 -0.04 2.12 1.71 1nr9C1 VAL 98 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.75 1nr9C1 VAL 98 HG23 -1.16 0.00 -0.13 -0.04 0.95 -0.38 1nr9C1 ALA 99 H -0.08 0.45 0.33 -0.55 8.40 8.55 1nr9C1 ALA 99 HA -0.08 0.32 0.91 -0.75 4.34 4.73 1nr9C1 ALA 99 HB3 -0.04 0.00 -0.17 -0.04 1.41 1.16 1nr9C1 LEU 100 H -0.02 0.54 0.13 -0.55 8.37 8.47 1nr9C1 LEU 100 HA 0.04 0.22 0.76 -0.75 4.35 4.61 1nr9C1 LEU 100 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1nr9C1 LEU 100 HB3 0.06 -0.05 -0.09 -0.04 1.64 1.52 1nr9C1 LEU 100 HG -0.00 0.02 -0.25 -0.04 1.64 1.37 1nr9C1 LEU 100 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.76 1nr9C1 LEU 100 HD23 0.02 0.03 -0.21 -0.04 0.89 0.69 1nr9C1 ASP 101 H 0.07 0.71 0.10 -0.55 8.40 8.74 1nr9C1 ASP 101 HA 0.05 0.19 0.69 -0.75 4.63 4.82 1nr9C1 ASP 101 HB2 0.11 -0.08 -0.02 -0.04 2.71 2.69 1nr9C1 ASP 101 HB3 0.12 -0.06 0.10 -0.04 2.70 2.82 1nr9C1 LEU 102 H 0.02 0.52 -0.12 -0.55 8.37 8.23 1nr9C1 LEU 102 HA 0.14 0.12 0.46 -0.75 4.35 4.31 1nr9C1 LEU 102 HB2 -0.02 0.16 0.13 -0.04 1.64 1.87 1nr9C1 LEU 102 HB3 0.34 -0.10 -0.02 -0.04 1.64 1.82 1nr9C1 LEU 102 HG 0.05 0.06 -0.08 -0.04 1.64 1.62 1nr9C1 LEU 102 HD13 0.14 0.01 -0.05 -0.04 0.93 0.99 1nr9C1 LEU 102 HD23 0.13 -0.05 -0.10 -0.04 0.89 0.82 1nr9C1 THR 103 H 0.17 0.25 0.24 -0.55 8.28 8.39 1nr9C1 THR 103 HA 0.30 0.28 0.76 -0.75 4.39 4.98 1nr9C1 THR 103 HB 0.01 0.15 -0.08 -0.04 4.32 4.35 1nr9C1 THR 103 HG23 0.05 0.09 -0.14 -0.04 1.22 1.18 1nr9C1 LEU 104 H 0.10 0.52 0.22 -0.55 8.37 8.66 1nr9C1 LEU 104 HA -0.17 0.24 0.70 -0.75 4.35 4.36 1nr9C1 LEU 104 HB2 -0.23 0.10 0.34 -0.04 1.64 1.81 1nr9C1 LEU 104 HB3 -0.19 -0.21 0.28 -0.04 1.64 1.48 1nr9C1 LEU 104 HG -0.42 -0.02 0.09 -0.04 1.64 1.25 1nr9C1 LEU 104 HD13 -0.14 0.08 -0.11 -0.04 0.93 0.71 1nr9C1 LEU 104 HD23 -1.23 -0.01 -0.01 -0.04 0.89 -0.40 1nr9C1 ARG 105 H -0.30 0.44 0.24 -0.55 8.46 8.29 1nr9C1 ARG 105 HA -0.28 0.06 0.23 -0.75 4.34 3.60 1nr9C1 ARG 105 HB2 -0.83 0.09 0.07 -0.04 1.90 1.19 1nr9C1 ARG 105 HB3 -0.65 -0.07 -0.01 -0.04 1.80 1.03 1nr9C1 ARG 105 HG2 -0.31 0.01 -0.07 -0.04 1.67 1.26 1nr9C1 ARG 105 HG3 -0.23 -0.04 -0.11 -0.04 1.67 1.25 1nr9C1 ARG 105 HD2 -0.12 0.01 -0.04 -0.04 3.22 3.03 1nr9C1 ARG 105 HD3 -0.23 -0.02 -0.01 -0.04 3.22 2.93 1nr9C1 ASP 106 H -0.19 0.22 -0.22 -0.55 8.40 7.66 1nr9C1 ASP 106 HA -0.12 0.06 0.46 -0.75 4.63 4.28 1nr9C1 ASP 106 HB2 -0.08 0.16 0.14 -0.04 2.71 2.88 1nr9C1 ASP 106 HB3 -0.06 0.02 0.01 -0.04 2.70 2.62 1nr9C1 VAL 107 H -0.13 0.24 -0.07 -0.55 8.24 7.73 1nr9C1 VAL 107 HA -0.08 -0.01 0.42 -0.75 4.13 3.71 1nr9C1 VAL 107 HB -0.15 0.15 0.14 -0.04 2.12 2.21 1nr9C1 VAL 107 HG13 -0.11 0.00 -0.26 -0.04 0.97 0.56 1nr9C1 VAL 107 HG23 -0.06 0.01 0.05 -0.04 0.95 0.92 1nr9C1 GLN 108 H -0.23 0.55 -0.16 -0.55 8.47 8.09 1nr9C1 GLN 108 HA -0.44 0.00 0.28 -0.75 4.36 3.44 1nr9C1 GLN 108 HB2 -0.39 -0.02 -0.11 -0.04 2.15 1.59 1nr9C1 GLN 108 HB3 -0.34 0.10 0.03 -0.04 2.02 1.76 1nr9C1 GLN 108 HG2 -0.76 0.04 -0.14 -0.04 2.40 1.49 1nr9C1 GLN 108 HG3 -1.21 -0.04 -0.04 -0.04 2.39 1.05 1nr9C1 GLN 108 HE21 -0.42 0.02 -0.08 -0.04 6.97 6.46 1nr9C1 GLN 108 HE22 -1.61 -0.03 -0.08 -0.04 7.69 5.94 1nr9C1 GLY 109 H -0.19 0.41 -0.34 -0.55 8.43 7.77 1nr9C1 GLY 109 HA2 -0.13 -0.03 0.36 -0.51 4.01 3.70 1nr9C1 GLY 109 HA3 -0.11 -0.02 0.30 -0.51 4.01 3.67 1nr9C1 LYS 110 H -0.09 0.36 -0.11 -0.55 8.42 8.03 1nr9C1 LYS 110 HA -0.03 -0.05 0.26 -0.75 4.32 3.75 1nr9C1 LYS 110 HB2 -0.05 0.16 0.15 -0.04 1.87 2.09 1nr9C1 LYS 110 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 1nr9C1 LYS 110 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1nr9C1 LYS 110 HG3 -0.04 0.10 0.06 -0.04 1.46 1.54 1nr9C1 LYS 110 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 1nr9C1 LYS 110 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1nr9C1 LYS 110 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1nr9C1 LYS 110 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1nr9C1 LYS 112 HA 0.20 -0.09 0.34 -0.75 4.32 4.01 1nr9C1 LYS 112 HB2 -0.04 0.12 0.14 -0.04 1.87 2.05 1nr9C1 LYS 112 HB3 0.06 -0.10 -0.01 -0.04 1.79 1.69 1nr9C1 LYS 112 HG2 0.17 -0.09 0.05 -0.04 1.46 1.55 1nr9C1 LYS 112 HG3 -0.31 0.32 0.08 -0.04 1.46 1.51 1nr9C1 LYS 112 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1nr9C1 LYS 112 HD3 -0.22 -0.04 -0.06 -0.04 1.68 1.31 1nr9C1 LYS 112 HE2 -0.21 0.00 -0.28 -0.04 2.99 2.45 1nr9C1 LYS 112 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.89 1nr9C1 LYS 113 H -0.01 0.72 -0.45 -0.55 8.42 8.12 1nr9C1 LYS 113 HA 0.02 -0.05 0.39 -0.75 4.32 3.92 1nr9C1 LYS 113 HB2 -0.00 0.11 0.16 -0.04 1.87 2.09 1nr9C1 LYS 113 HB3 0.00 -0.11 0.04 -0.04 1.79 1.68 1nr9C1 LYS 113 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 1nr9C1 LYS 113 HG3 -0.02 0.38 0.01 -0.04 1.46 1.79 1nr9C1 LYS 113 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 1nr9C1 LYS 113 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1nr9C1 LYS 113 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1nr9C1 LYS 113 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1nr9C1 ALA 114 H 0.02 0.64 0.19 -0.55 8.40 8.70 1nr9C1 ALA 114 HA 0.02 0.09 0.65 -0.75 4.34 4.35 1nr9C1 ALA 114 HB3 0.02 -0.02 0.08 -0.04 1.41 1.44 1nr9C1 GLY 115 H 0.06 0.57 -0.58 -0.55 8.43 7.93 1nr9C1 GLY 115 HA2 0.10 0.07 0.31 -0.51 4.01 3.98 1nr9C1 GLY 115 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1nr9C1 GLN 116 H 0.11 0.09 -0.38 -0.55 8.47 7.74 1nr9C1 GLN 116 HA 0.06 0.17 0.75 -0.75 4.36 4.59 1nr9C1 GLN 116 HB2 0.07 0.03 -0.15 -0.04 2.15 2.06 1nr9C1 GLN 116 HB3 0.06 -0.05 0.07 -0.04 2.02 2.06 1nr9C1 GLN 116 HG2 0.04 0.15 -0.23 -0.04 2.40 2.32 1nr9C1 GLN 116 HG3 0.04 -0.10 -0.29 -0.04 2.39 2.00 1nr9C1 GLN 116 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 1nr9C1 GLN 116 HE22 0.02 0.07 -0.01 -0.04 7.69 7.73 1nr9C1 PRO 117 HA 0.09 0.06 0.46 -0.51 4.44 4.54 1nr9C1 PRO 117 HB2 0.07 -0.06 0.04 -0.04 2.28 2.28 1nr9C1 PRO 117 HB3 0.05 -0.00 0.11 -0.04 2.02 2.14 1nr9C1 PRO 117 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 1nr9C1 PRO 117 HG3 0.03 0.08 0.08 -0.04 2.03 2.19 1nr9C1 PRO 117 HD2 0.06 0.07 0.16 -0.04 3.68 3.93 1nr9C1 PRO 117 HD3 0.05 0.18 0.20 -0.04 3.65 4.05 1nr9C1 TRP 118 H 0.23 0.15 0.17 -0.55 7.97 7.97 1nr9C1 TRP 118 HA -0.08 0.26 0.54 -0.75 4.62 4.59 1nr9C1 TRP 118 HB2 -0.11 -0.02 0.08 -0.04 3.23 3.14 1nr9C1 TRP 118 HB3 -0.25 -0.01 -0.01 -0.04 3.23 2.91 1nr9C1 TRP 118 HD1 -0.05 0.12 -0.30 -0.04 7.22 6.94 1nr9C1 TRP 118 HE1 -0.03 0.06 -0.01 -0.04 10.20 10.18 1nr9C1 TRP 118 HE3 -0.65 -0.02 -0.11 -0.04 7.59 6.76 1nr9C1 TRP 118 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1nr9C1 TRP 118 HZ3 -0.10 0.01 -0.10 -0.04 7.13 6.90 1nr9C1 TRP 118 HH2 -0.00 -0.03 -0.06 -0.04 7.19 7.06 1nr9C1 GLU 119 H 0.13 0.10 -0.11 -0.55 8.60 8.17 1nr9C1 GLU 119 HA 0.08 0.06 0.36 -0.75 4.29 4.04 1nr9C1 GLU 119 HB2 0.05 -0.01 0.05 -0.04 2.09 2.13 1nr9C1 GLU 119 HB3 0.03 0.06 -0.05 -0.04 1.99 1.99 1nr9C1 GLU 119 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1nr9C1 GLU 119 HG3 0.06 0.10 0.09 -0.04 2.34 2.55 1nr9C1 LYS 120 H 0.03 0.18 -0.26 -0.55 8.42 7.81 1nr9C1 LYS 120 HA -0.04 0.01 0.29 -0.75 4.32 3.83 1nr9C1 LYS 120 HB2 -0.03 0.09 -0.01 -0.04 1.87 1.88 1nr9C1 LYS 120 HB3 -0.11 0.02 -0.05 -0.04 1.79 1.61 1nr9C1 LYS 120 HG2 -0.08 -0.01 0.03 -0.04 1.46 1.36 1nr9C1 LYS 120 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.36 1nr9C1 LYS 120 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.68 1nr9C1 LYS 120 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1nr9C1 LYS 120 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1nr9C1 LYS 120 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1nr9C1 ALA 121 H -0.02 0.56 -0.47 -0.55 8.40 7.93 1nr9C1 ALA 121 HA -0.06 0.12 0.97 -0.75 4.34 4.61 1nr9C1 ALA 121 HB3 -0.20 -0.01 -0.08 -0.04 1.41 1.08 1nr9C1 LYS 122 H 0.04 0.23 0.08 -0.55 8.42 8.22 1nr9C1 LYS 122 HA 0.03 0.33 1.14 -0.75 4.32 5.06 1nr9C1 LYS 122 HB2 -0.04 -0.12 -0.16 -0.04 1.87 1.51 1nr9C1 LYS 122 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 1nr9C1 LYS 122 HG2 -0.30 -0.06 -0.34 -0.04 1.46 0.71 1nr9C1 LYS 122 HG3 -0.82 -0.06 -0.16 -0.04 1.46 0.38 1nr9C1 LYS 122 HD2 -0.20 0.03 -0.08 -0.04 1.69 1.40 1nr9C1 LYS 122 HD3 -0.13 0.11 -0.05 -0.04 1.68 1.58 1nr9C1 LYS 122 HE2 -0.40 -0.06 -0.14 -0.04 2.99 2.35 1nr9C1 LYS 122 HE3 -0.59 -0.04 -0.12 -0.04 2.99 2.19 1nr9C1 ALA 123 H 0.06 0.50 0.20 -0.55 8.40 8.61 1nr9C1 ALA 123 HA -0.08 0.29 0.92 -0.75 4.34 4.70 1nr9C1 ALA 123 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1nr9C1 PHE 124 H 0.20 0.09 -0.27 -0.55 8.34 7.81 1nr9C1 PHE 124 HA -0.06 -0.06 0.28 -0.75 4.62 4.02 1nr9C1 PHE 124 HB2 -0.08 -0.04 0.04 -0.04 3.15 3.03 1nr9C1 PHE 124 HB3 -0.15 0.03 0.06 -0.04 3.06 2.95 1nr9C1 PHE 124 HD2 -0.05 0.07 -0.28 -0.04 7.28 6.98 1nr9C1 PHE 124 HE2 -0.03 0.06 -0.10 -0.04 7.38 7.26 1nr9C1 PHE 124 HZ -0.01 -0.11 -0.33 -0.04 7.32 6.84 1nr9C1 ASP 125 H 0.12 -0.03 0.12 -0.55 8.40 8.06 1nr9C1 ASP 125 HA -0.01 0.31 0.46 -0.75 4.63 4.63 1nr9C1 ASP 125 HB2 0.09 -0.09 0.06 -0.04 2.71 2.73 1nr9C1 ASP 125 HB3 0.04 0.06 0.08 -0.04 2.70 2.84 1nr9C1 ASN 126 H -0.02 0.29 0.20 -0.55 8.53 8.46 1nr9C1 ASN 126 HA -0.03 0.11 0.05 -0.75 4.76 4.14 1nr9C1 ASN 126 HB2 0.08 0.20 -0.02 -0.04 2.88 3.10 1nr9C1 ASN 126 HB3 0.05 -0.09 0.13 -0.04 2.79 2.83 1nr9C1 ASN 126 HD21 0.06 -0.04 -0.10 -0.04 7.03 6.90 1nr9C1 ASN 126 HD22 0.08 0.05 -0.26 -0.04 7.74 7.57 1nr9C1 SER 127 H -0.27 0.21 -0.34 -0.55 8.46 7.51 1nr9C1 SER 127 HA -0.28 0.03 0.55 -0.75 4.49 4.03 1nr9C1 SER 127 HB2 -1.16 0.03 0.03 -0.04 3.95 2.82 1nr9C1 SER 127 HB3 -2.47 -0.08 -0.20 -0.04 3.93 1.14 1nr9C1 CYS 128 H -0.12 0.35 -0.53 -0.55 8.50 7.65 1nr9C1 CYS 128 HA -0.07 0.36 0.88 -0.75 4.58 5.00 1nr9C1 CYS 128 HB2 -0.10 0.03 -0.31 -0.04 2.97 2.54 1nr9C1 CYS 128 HB3 -0.13 -0.08 -0.18 -0.04 2.97 2.54 1nr9C1 PRO 129 HA -0.04 0.06 0.33 -0.51 4.44 4.28 1nr9C1 PRO 129 HB2 -0.01 -0.09 0.03 -0.04 2.28 2.17 1nr9C1 PRO 129 HB3 -0.00 0.05 -0.08 -0.04 2.02 1.94 1nr9C1 PRO 129 HG2 0.02 -0.04 -0.04 -0.04 2.03 1.94 1nr9C1 PRO 129 HG3 0.01 0.13 -0.05 -0.04 2.03 2.08 1nr9C1 PRO 129 HD2 -0.01 0.16 0.15 -0.04 3.68 3.94 1nr9C1 PRO 129 HD3 -0.04 0.16 -0.39 -0.04 3.65 3.35 1nr9C1 LEU 130 H -0.04 0.59 0.39 -0.55 8.37 8.76 1nr9C1 LEU 130 HA -0.11 0.21 1.05 -0.75 4.35 4.75 1nr9C1 LEU 130 HB2 -0.17 0.09 -0.00 -0.04 1.64 1.52 1nr9C1 LEU 130 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.64 1nr9C1 LEU 130 HG -0.21 0.13 -0.08 -0.04 1.64 1.44 1nr9C1 LEU 130 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 1nr9C1 LEU 130 HD23 0.17 -0.02 -0.12 -0.04 0.89 0.88 1nr9C1 SER 131 H -0.21 0.50 0.30 -0.55 8.46 8.50 1nr9C1 SER 131 HA -0.12 0.02 0.64 -0.75 4.49 4.27 1nr9C1 SER 131 HB2 -0.11 -0.05 0.13 -0.04 3.95 3.87 1nr9C1 SER 131 HB3 -0.10 0.01 0.08 -0.04 3.93 3.88 1nr9C1 GLY 132 H -0.36 0.04 0.10 -0.55 8.43 7.66 1nr9C1 GLY 132 HA2 -0.74 0.14 0.34 -0.51 4.01 3.24 1nr9C1 GLY 132 HA3 -0.21 0.10 -0.06 -0.51 4.01 3.33 1nr9C1 PHE 133 H 0.15 0.79 0.41 -0.55 8.34 9.13 1nr9C1 PHE 133 HA 0.13 0.30 0.84 -0.75 4.62 5.14 1nr9C1 PHE 133 HB2 0.01 0.02 -0.01 -0.04 3.15 3.12 1nr9C1 PHE 133 HB3 -0.00 -0.10 -0.26 -0.04 3.06 2.66 1nr9C1 PHE 133 HD2 -0.05 -0.06 -0.32 -0.04 7.28 6.81 1nr9C1 PHE 133 HE2 -0.02 0.00 -0.39 -0.04 7.38 6.93 1nr9C1 PHE 133 HZ -0.08 0.01 -0.27 -0.04 7.32 6.93 1nr9C1 ILE 134 H 0.30 0.86 0.30 -0.55 8.25 9.16 1nr9C1 ILE 134 HA 0.20 0.02 0.84 -0.75 4.18 4.48 1nr9C1 ILE 134 HB 0.24 0.06 0.24 -0.04 1.89 2.39 1nr9C1 ILE 134 HG12 -0.09 -0.12 -0.01 -0.04 1.49 1.23 1nr9C1 ILE 134 HG13 0.13 0.05 -0.01 -0.04 1.21 1.35 1nr9C1 ILE 134 HG23 0.14 0.02 -0.15 -0.04 0.93 0.90 1nr9C1 ILE 134 HD13 -0.88 0.01 0.01 -0.04 0.88 -0.02 1nr9C1 PRO 135 HA 0.09 0.28 0.55 -0.51 4.44 4.85 1nr9C1 PRO 135 HB2 0.10 -0.08 0.06 -0.04 2.28 2.32 1nr9C1 PRO 135 HB3 0.09 0.06 0.13 -0.04 2.02 2.25 1nr9C1 PRO 135 HG2 0.10 0.00 0.11 -0.04 2.03 2.20 1nr9C1 PRO 135 HG3 0.11 0.09 0.11 -0.04 2.03 2.30 1nr9C1 PRO 135 HD2 0.14 0.03 0.27 -0.04 3.68 4.08 1nr9C1 PRO 135 HD3 0.17 0.35 0.33 -0.04 3.65 4.46 1nr9C1 ALA 136 H 0.04 0.55 0.10 -0.55 8.40 8.55 1nr9C1 ALA 136 HA 0.30 0.10 0.39 -0.75 4.34 4.37 1nr9C1 ALA 136 HB3 0.05 -0.00 -0.09 -0.04 1.41 1.32 1nr9C1 ALA 137 H 0.09 0.09 -0.18 -0.55 8.40 7.86 1nr9C1 ALA 137 HA 0.09 0.12 0.38 -0.75 4.34 4.18 1nr9C1 ALA 137 HB3 0.06 -0.00 0.05 -0.04 1.41 1.48 1nr9C1 GLU 138 H 0.14 0.40 -0.65 -0.55 8.60 7.95 1nr9C1 GLU 138 HA 0.06 0.17 0.86 -0.75 4.29 4.62 1nr9C1 GLU 138 HB2 0.11 0.05 -0.04 -0.04 2.09 2.17 1nr9C1 GLU 138 HB3 0.06 -0.05 0.12 -0.04 1.99 2.08 1nr9C1 GLU 138 HG2 0.06 0.06 -0.17 -0.04 2.34 2.25 1nr9C1 GLU 138 HG3 0.08 -0.10 -0.21 -0.04 2.34 2.06 1nr9C1 PHE 139 H 0.26 0.34 -0.16 -0.55 8.34 8.23 1nr9C1 PHE 139 HA -0.01 0.01 0.58 -0.75 4.62 4.45 1nr9C1 PHE 139 HB2 0.18 0.07 0.06 -0.04 3.15 3.42 1nr9C1 PHE 139 HB3 0.12 0.05 0.21 -0.04 3.06 3.39 1nr9C1 PHE 139 HD2 -0.14 -0.04 -0.05 -0.04 7.28 7.01 1nr9C1 PHE 139 HE2 -0.38 -0.08 -0.37 -0.04 7.38 6.52 1nr9C1 PHE 139 HZ -0.21 -0.07 -0.16 -0.04 7.32 6.85 1nr9C1 THR 140 H -0.24 0.20 0.21 -0.55 8.28 7.90 1nr9C1 THR 140 HA -0.18 0.02 0.39 -0.75 4.39 3.87 1nr9C1 THR 140 HB -0.18 -0.08 0.07 -0.04 4.32 4.10 1nr9C1 THR 140 HG23 -0.09 0.04 0.06 -0.04 1.22 1.18 1nr9C1 GLY 141 H -0.19 0.02 0.16 -0.55 8.43 7.87 1nr9C1 GLY 141 HA2 -0.17 -0.06 0.35 -0.51 4.01 3.61 1nr9C1 GLY 141 HA3 -0.38 0.19 0.69 -0.51 4.01 4.00 1nr9C1 ASP 142 H -0.07 0.22 0.14 -0.55 8.40 8.14 1nr9C1 ASP 142 HA 0.04 0.28 0.86 -0.75 4.63 5.05 1nr9C1 ASP 142 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 1nr9C1 ASP 142 HB3 0.00 0.03 0.16 -0.04 2.70 2.86 1nr9C1 PRO 143 HA -0.12 0.14 0.38 -0.51 4.44 4.32 1nr9C1 PRO 143 HB2 -0.18 -0.06 0.03 -0.04 2.28 2.03 1nr9C1 PRO 143 HB3 -0.86 0.07 0.05 -0.04 2.02 1.23 1nr9C1 PRO 143 HG2 -0.32 0.04 0.06 -0.04 2.03 1.76 1nr9C1 PRO 143 HG3 -0.71 0.13 -0.01 -0.04 2.03 1.39 1nr9C1 PRO 143 HD2 0.01 0.00 0.22 -0.04 3.68 3.87 1nr9C1 PRO 143 HD3 0.13 0.45 0.23 -0.04 3.65 4.42 1nr9C1 GLN 144 H -0.00 0.08 -0.24 -0.55 8.47 7.76 1nr9C1 GLN 144 HA 0.01 0.21 0.52 -0.75 4.36 4.35 1nr9C1 GLN 144 HB2 0.01 -0.05 0.01 -0.04 2.15 2.08 1nr9C1 GLN 144 HB3 0.01 0.07 0.00 -0.04 2.02 2.06 1nr9C1 GLN 144 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1nr9C1 GLN 144 HG3 0.01 -0.01 0.05 -0.04 2.39 2.41 1nr9C1 GLN 144 HE21 -0.02 0.14 0.16 -0.04 6.97 7.21 1nr9C1 GLN 144 HE22 0.00 0.02 0.17 -0.04 7.69 7.84 1nr9C1 ASN 145 H 0.02 0.14 -0.58 -0.55 8.53 7.57 1nr9C1 ASN 145 HA 0.03 0.07 0.73 -0.75 4.76 4.84 1nr9C1 ASN 145 HB2 0.01 0.02 -0.09 -0.04 2.88 2.78 1nr9C1 ASN 145 HB3 0.00 -0.05 0.19 -0.04 2.79 2.90 1nr9C1 ASN 145 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1nr9C1 ASN 145 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1nr9C1 THR 146 H 0.06 0.10 -0.07 -0.55 8.28 7.83 1nr9C1 THR 146 HA 0.03 0.08 0.81 -0.75 4.39 4.56 1nr9C1 THR 146 HB 0.12 0.26 -0.11 -0.04 4.32 4.55 1nr9C1 THR 146 HG23 0.13 -0.00 -0.18 -0.04 1.22 1.13 1nr9C1 THR 147 H 0.02 0.11 0.15 -0.55 8.28 8.02 1nr9C1 THR 147 HA 0.06 0.30 1.06 -0.75 4.39 5.06 1nr9C1 THR 147 HB 0.02 -0.13 0.13 -0.04 4.32 4.29 1nr9C1 THR 147 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 1nr9C1 LEU 148 H 0.05 0.52 0.33 -0.55 8.37 8.72 1nr9C1 LEU 148 HA 0.12 0.35 1.13 -0.75 4.35 5.19 1nr9C1 LEU 148 HB2 -0.00 -0.07 -0.01 -0.04 1.64 1.51 1nr9C1 LEU 148 HB3 0.04 0.04 -0.11 -0.04 1.64 1.57 1nr9C1 LEU 148 HG 0.11 -0.04 -0.28 -0.04 1.64 1.39 1nr9C1 LEU 148 HD13 0.06 -0.00 -0.18 -0.04 0.93 0.77 1nr9C1 LEU 148 HD23 0.18 0.04 -0.16 -0.04 0.89 0.91 1nr9C1 SER 149 H 0.07 0.71 0.43 -0.55 8.46 9.11 1nr9C1 SER 149 HA 0.01 0.47 1.04 -0.75 4.49 5.25 1nr9C1 SER 149 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 1nr9C1 SER 149 HB3 0.03 -0.08 -0.11 -0.04 3.93 3.72 1nr9C1 LEU 150 H -0.01 0.45 0.38 -0.55 8.37 8.64 1nr9C1 LEU 150 HA -0.03 0.31 0.96 -0.75 4.35 4.84 1nr9C1 LEU 150 HB2 -0.03 0.02 -0.18 -0.04 1.64 1.41 1nr9C1 LEU 150 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 1nr9C1 LEU 150 HG -0.12 0.03 -0.09 -0.04 1.64 1.42 1nr9C1 LEU 150 HD13 -0.08 0.01 -0.20 -0.04 0.93 0.62 1nr9C1 LEU 150 HD23 -0.43 0.02 -0.38 -0.04 0.89 0.06 1nr9C1 SER 151 H -0.05 0.59 0.35 -0.55 8.46 8.80 1nr9C1 SER 151 HA -0.05 0.25 0.94 -0.75 4.49 4.87 1nr9C1 SER 151 HB2 -0.02 -0.33 -0.29 -0.04 3.95 3.27 1nr9C1 SER 151 HB3 -0.01 0.01 -0.15 -0.04 3.93 3.73 1nr9C1 VAL 152 H -0.04 0.58 0.09 -0.55 8.24 8.32 1nr9C1 VAL 152 HA -0.05 0.23 1.04 -0.75 4.13 4.59 1nr9C1 VAL 152 HB -0.02 0.07 0.12 -0.04 2.12 2.24 1nr9C1 VAL 152 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1nr9C1 VAL 152 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.56 1nr9C1 ASN 153 H -0.01 0.89 0.33 -0.55 8.53 9.19 1nr9C1 ASN 153 HA -0.00 -0.00 0.39 -0.75 4.76 4.39 1nr9C1 ASN 153 HB2 -0.00 0.20 0.17 -0.04 2.88 3.21 1nr9C1 ASN 153 HB3 -0.00 -0.01 0.17 -0.04 2.79 2.91 1nr9C1 ASN 153 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.94 1nr9C1 ASN 153 HD22 0.00 0.11 -0.13 -0.04 7.74 7.68 1nr9C1 GLY 154 H -0.01 0.06 -0.14 -0.55 8.43 7.79 1nr9C1 GLY 154 HA2 -0.00 -0.08 0.23 -0.51 4.01 3.65 1nr9C1 GLY 154 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1nr9C1 GLU 155 H -0.01 -0.07 -0.29 -0.55 8.60 7.69 1nr9C1 GLU 155 HA -0.00 0.02 0.48 -0.75 4.29 4.03 1nr9C1 GLU 155 HB2 -0.00 0.26 0.01 -0.04 2.09 2.32 1nr9C1 GLU 155 HB3 -0.01 0.24 -0.15 -0.04 1.99 2.03 1nr9C1 GLU 155 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.15 1nr9C1 GLU 155 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1nr9C1 GLN 156 H -0.00 0.11 0.09 -0.55 8.47 8.12 1nr9C1 GLN 156 HA -0.01 0.01 0.49 -0.75 4.36 4.09 1nr9C1 GLN 156 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 1nr9C1 GLN 156 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1nr9C1 GLN 156 HG2 -0.00 0.01 -0.22 -0.04 2.40 2.14 1nr9C1 GLN 156 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.38 1nr9C1 GLN 156 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.87 1nr9C1 GLN 156 HE22 0.00 0.02 -0.08 -0.04 7.69 7.59 1nr9C1 ARG 157 H -0.02 0.66 0.60 -0.55 8.46 9.14 1nr9C1 ARG 157 HA 0.02 0.16 0.98 -0.75 4.34 4.74 1nr9C1 ARG 157 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 1nr9C1 ARG 157 HB3 0.13 0.13 0.15 -0.04 1.80 2.17 1nr9C1 ARG 157 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 1nr9C1 ARG 157 HG3 -0.01 0.06 0.01 -0.04 1.67 1.69 1nr9C1 ARG 157 HD2 0.12 -0.03 -0.01 -0.04 3.22 3.25 1nr9C1 ARG 157 HD3 0.12 0.02 0.05 -0.04 3.22 3.36 1nr9C1 GLN 158 H -0.01 0.15 0.32 -0.55 8.47 8.38 1nr9C1 GLN 158 HA -0.00 0.28 0.79 -0.75 4.36 4.68 1nr9C1 GLN 158 HB2 0.00 -0.16 0.05 -0.04 2.15 2.00 1nr9C1 GLN 158 HB3 -0.02 0.03 -0.06 -0.04 2.02 1.93 1nr9C1 GLN 158 HG2 0.03 0.28 0.10 -0.04 2.40 2.76 1nr9C1 GLN 158 HG3 0.12 0.00 -0.53 -0.04 2.39 1.94 1nr9C1 GLN 158 HE21 0.02 -0.04 -0.13 -0.04 6.97 6.78 1nr9C1 GLN 158 HE22 -0.01 0.14 -0.60 -0.04 7.69 7.18 1nr9C1 GLN 159 H -0.02 0.37 0.20 -0.55 8.47 8.48 1nr9C1 GLN 159 HA -0.00 0.26 0.92 -0.75 4.36 4.78 1nr9C1 GLN 159 HB2 0.00 -0.00 -0.03 -0.04 2.15 2.07 1nr9C1 GLN 159 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1nr9C1 GLN 159 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.30 1nr9C1 GLN 159 HG3 0.00 0.00 -0.26 -0.04 2.39 2.10 1nr9C1 GLN 159 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1nr9C1 GLN 159 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1nr9C1 GLY 160 H 0.00 0.37 0.36 -0.55 8.43 8.61 1nr9C1 GLY 160 HA2 0.02 0.03 0.43 -0.51 4.01 3.98 1nr9C1 GLY 160 HA3 -0.03 0.09 0.54 -0.51 4.01 4.11 1nr9C1 THR 161 H 0.11 0.21 0.29 -0.55 8.28 8.33 1nr9C1 THR 161 HA 0.09 0.42 1.01 -0.75 4.39 5.16 1nr9C1 THR 161 HB 0.07 -0.03 0.10 -0.04 4.32 4.42 1nr9C1 THR 161 HG23 0.06 -0.20 -0.02 -0.04 1.22 1.01 1nr9C1 THR 162 H 0.12 0.46 0.24 -0.55 8.28 8.55 1nr9C1 THR 162 HA 0.24 0.12 0.42 -0.75 4.39 4.42 1nr9C1 THR 162 HB 0.06 -0.02 0.24 -0.04 4.32 4.56 1nr9C1 THR 162 HG23 0.15 0.03 0.05 -0.04 1.22 1.42 1nr9C1 ALA 163 H 0.09 -0.26 -0.88 -0.55 8.40 6.80 1nr9C1 ALA 163 HA 0.01 0.22 0.68 -0.75 4.34 4.49 1nr9C1 ALA 163 HB3 0.03 -0.05 0.08 -0.04 1.41 1.43 1nr9C1 ASP 164 H 0.11 0.25 -0.04 -0.55 8.40 8.17 1nr9C1 ASP 164 HA 0.01 0.13 0.43 -0.75 4.63 4.44 1nr9C1 ASP 164 HB2 0.28 0.03 0.23 -0.04 2.71 3.21 1nr9C1 ASP 164 HB3 0.10 -0.07 0.19 -0.04 2.70 2.88 1nr9C1 ILE 166 HA -0.17 -0.10 0.07 -0.75 4.18 3.23 1nr9C1 ILE 166 HB -0.30 -0.14 0.16 -0.04 1.89 1.58 1nr9C1 ILE 166 HG12 -0.12 -0.06 0.00 -0.04 1.49 1.27 1nr9C1 ILE 166 HG13 -0.13 0.10 -0.05 -0.04 1.21 1.08 1nr9C1 ILE 166 HG23 -0.52 -0.01 -0.08 -0.04 0.93 0.28 1nr9C1 ILE 166 HD13 -0.08 0.01 -0.28 -0.04 0.88 0.49 1nr9C1 HIS 167 H -0.24 0.13 0.10 -0.55 8.41 7.86 1nr9C1 HIS 167 HA -0.06 -0.04 0.53 -0.75 4.63 4.30 1nr9C1 HIS 167 HB2 -0.07 0.01 0.22 -0.04 3.26 3.38 1nr9C1 HIS 167 HB3 -0.08 -0.00 0.06 -0.04 3.20 3.14 1nr9C1 HIS 167 HD2 -0.09 -0.03 -0.00 -0.04 6.97 6.80 1nr9C1 HIS 167 HE1 -0.08 -0.01 -0.20 -0.04 7.75 7.42 1nr9C1 LYS 168 H 0.01 0.09 0.24 -0.55 8.42 8.20 1nr9C1 LYS 168 HA -0.02 0.18 0.30 -0.75 4.32 4.02 1nr9C1 LYS 168 HB2 0.02 -0.07 0.11 -0.04 1.87 1.89 1nr9C1 LYS 168 HB3 0.01 -0.17 0.13 -0.04 1.79 1.72 1nr9C1 LYS 168 HG2 -0.02 0.12 0.12 -0.04 1.46 1.64 1nr9C1 LYS 168 HG3 -0.02 0.15 0.15 -0.04 1.46 1.70 1nr9C1 LYS 168 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1nr9C1 LYS 168 HD3 0.00 -0.09 0.07 -0.04 1.68 1.62 1nr9C1 LYS 168 HE2 -0.01 0.07 0.08 -0.04 2.99 3.08 1nr9C1 LYS 168 HE3 -0.01 0.07 0.07 -0.04 2.99 3.07 1nr9C1 ILE 169 H 0.02 0.09 0.14 -0.55 8.25 7.95 1nr9C1 ILE 169 HA 0.04 0.21 0.38 -0.75 4.18 4.06 1nr9C1 ILE 169 HB 0.06 -0.15 0.18 -0.04 1.89 1.93 1nr9C1 ILE 169 HG12 0.06 0.10 0.02 -0.04 1.49 1.62 1nr9C1 ILE 169 HG13 0.03 0.02 0.10 -0.04 1.21 1.32 1nr9C1 ILE 169 HG23 0.12 0.02 -0.14 -0.04 0.93 0.89 1nr9C1 ILE 169 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 1nr9C1 VAL 170 H 0.05 0.10 0.06 -0.55 8.24 7.90 1nr9C1 VAL 170 HA 0.05 0.08 0.34 -0.75 4.13 3.84 1nr9C1 VAL 170 HB 0.05 0.04 0.03 -0.04 2.12 2.21 1nr9C1 VAL 170 HG13 0.04 0.00 0.06 -0.04 0.97 1.03 1nr9C1 VAL 170 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 1nr9C1 PRO 171 HA 0.04 -0.00 0.38 -0.51 4.44 4.36 1nr9C1 PRO 171 HB2 0.04 0.15 -0.12 -0.04 2.28 2.31 1nr9C1 PRO 171 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 1nr9C1 PRO 171 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 1nr9C1 PRO 171 HG3 0.03 -0.00 -0.02 -0.04 2.03 2.00 1nr9C1 PRO 171 HD2 0.03 0.06 -0.68 -0.04 3.68 3.05 1nr9C1 PRO 171 HD3 0.04 0.01 -0.02 -0.04 3.65 3.64 1nr9C1 LEU 172 H 0.05 0.47 -0.49 -0.55 8.37 7.85 1nr9C1 LEU 172 HA 0.03 -0.01 0.51 -0.75 4.35 4.12 1nr9C1 LEU 172 HB2 0.04 0.09 0.01 -0.04 1.64 1.74 1nr9C1 LEU 172 HB3 0.04 0.20 0.20 -0.04 1.64 2.04 1nr9C1 LEU 172 HG 0.04 -0.05 -0.29 -0.04 1.64 1.31 1nr9C1 LEU 172 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 1nr9C1 LEU 172 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1nr9C1 ILE 173 H 0.05 0.28 -0.15 -0.55 8.25 7.88 1nr9C1 ILE 173 HA 0.06 0.10 0.44 -0.75 4.18 4.03 1nr9C1 ILE 173 HB 0.04 -0.01 0.09 -0.04 1.89 1.96 1nr9C1 ILE 173 HG12 0.02 0.02 -0.10 -0.04 1.49 1.39 1nr9C1 ILE 173 HG13 0.04 0.15 -0.15 -0.04 1.21 1.21 1nr9C1 ILE 173 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.73 1nr9C1 ILE 173 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 1nr9C1 ALA 174 H 0.06 0.44 -0.15 -0.55 8.40 8.21 1nr9C1 ALA 174 HA 0.03 -0.02 0.28 -0.75 4.34 3.87 1nr9C1 ALA 174 HB3 0.03 0.01 -0.12 -0.04 1.41 1.30 1nr9C1 TYR 175 H 0.16 0.31 -0.39 -0.55 8.29 7.82 1nr9C1 TYR 175 HA -0.00 -0.03 0.16 -0.75 4.56 3.94 1nr9C1 TYR 175 HB2 -0.02 0.02 0.11 -0.04 3.06 3.13 1nr9C1 TYR 175 HB3 -0.01 0.20 0.10 -0.04 2.98 3.22 1nr9C1 TYR 175 HD2 -0.00 0.03 0.01 -0.04 7.15 7.15 1nr9C1 TYR 175 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 1nr9C1 SER 177 HA 0.02 0.31 0.29 -0.75 4.49 4.35 1nr9C1 SER 177 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 1nr9C1 SER 177 HB3 0.02 0.09 0.09 -0.04 3.93 4.08 1nr9C1 LYS 178 H -0.17 0.56 1.85 -0.55 8.42 10.11 1nr9C1 LYS 178 HA -0.28 -0.01 0.69 -0.75 4.32 3.97 1nr9C1 LYS 178 HB2 -0.36 0.18 0.12 -0.04 1.87 1.78 1nr9C1 LYS 178 HB3 -0.82 -0.00 0.13 -0.04 1.79 1.06 1nr9C1 LYS 178 HG2 -0.64 -0.06 0.02 -0.04 1.46 0.74 1nr9C1 LYS 178 HG3 -0.33 -0.06 0.09 -0.04 1.46 1.12 1nr9C1 LYS 178 HD2 -0.35 0.01 0.01 -0.04 1.69 1.32 1nr9C1 LYS 178 HD3 -0.22 -0.08 -0.00 -0.04 1.68 1.33 1nr9C1 LYS 178 HE2 -0.15 -0.04 -0.08 -0.04 2.99 2.67 1nr9C1 LYS 178 HE3 -0.17 0.21 -0.10 -0.04 2.99 2.88 1nr9C1 PHE 179 H -0.23 0.11 0.13 -0.55 8.34 7.79 1nr9C1 PHE 179 HA -0.40 0.19 0.89 -0.75 4.62 4.55 1nr9C1 PHE 179 HB2 -1.80 0.01 0.02 -0.04 3.15 1.34 1nr9C1 PHE 179 HB3 -1.08 -0.03 0.01 -0.04 3.06 1.91 1nr9C1 PHE 179 HD2 -0.44 0.04 0.01 -0.04 7.28 6.85 1nr9C1 PHE 179 HE2 -0.67 0.01 -0.00 -0.04 7.38 6.67 1nr9C1 PHE 179 HZ -0.16 -0.03 -0.01 -0.04 7.32 7.08 1nr9C1 PHE 180 H -0.23 0.13 -0.04 -0.55 8.34 7.65 1nr9C1 PHE 180 HA 0.02 0.14 0.86 -0.75 4.62 4.88 1nr9C1 PHE 180 HB2 0.01 0.04 -0.09 -0.04 3.15 3.06 1nr9C1 PHE 180 HB3 0.01 0.02 -0.05 -0.04 3.06 2.99 1nr9C1 PHE 180 HD2 0.03 0.08 -0.17 -0.04 7.28 7.18 1nr9C1 PHE 180 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.19 1nr9C1 PHE 180 HZ -0.14 0.04 -0.12 -0.04 7.32 7.06 1nr9C1 THR 181 H 0.09 0.08 0.06 -0.55 8.28 7.96 1nr9C1 THR 181 HA 0.03 0.31 0.60 -0.75 4.39 4.58 1nr9C1 THR 181 HB 0.01 -0.04 -0.14 -0.04 4.32 4.11 1nr9C1 THR 181 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1nr9C1 LEU 182 H 0.02 0.46 0.32 -0.55 8.37 8.63 1nr9C1 LEU 182 HA 0.02 0.10 0.76 -0.75 4.35 4.48 1nr9C1 LEU 182 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.69 1nr9C1 LEU 182 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 1nr9C1 LEU 182 HG 0.05 0.13 0.15 -0.04 1.64 1.92 1nr9C1 LEU 182 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 1nr9C1 LEU 182 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.75 1nr9C1 LYS 183 H -0.00 0.16 0.04 -0.55 8.42 8.07 1nr9C1 LYS 183 HA -0.01 0.05 0.62 -0.75 4.32 4.22 1nr9C1 LYS 183 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 1nr9C1 LYS 183 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 1nr9C1 LYS 183 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.28 1nr9C1 LYS 183 HG3 0.01 0.02 -0.19 -0.04 1.46 1.26 1nr9C1 LYS 183 HD2 0.01 0.02 -0.06 -0.04 1.69 1.61 1nr9C1 LYS 183 HD3 0.01 0.02 -0.05 -0.04 1.68 1.63 1nr9C1 LYS 183 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1nr9C1 LYS 183 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1nr9C1 ALA 184 H -0.01 0.02 -0.09 -0.55 8.40 7.78 1nr9C1 ALA 184 HA -0.15 0.14 0.04 -0.75 4.34 3.62 1nr9C1 ALA 184 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 1nr9C1 GLY 185 H -0.35 0.64 0.24 -0.55 8.43 8.41 1nr9C1 GLY 185 HA2 -0.05 -0.06 0.34 -0.51 4.01 3.73 1nr9C1 GLY 185 HA3 0.10 0.31 0.73 -0.51 4.01 4.65 1nr9C1 ASP 186 H -0.07 0.51 -0.28 -0.55 8.40 8.01 1nr9C1 ASP 186 HA 0.01 0.02 0.57 -0.75 4.63 4.47 1nr9C1 ASP 186 HB2 -0.06 0.16 0.07 -0.04 2.71 2.84 1nr9C1 ASP 186 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.62 1nr9C1 VAL 187 H -0.02 0.50 0.46 -0.55 8.24 8.63 1nr9C1 VAL 187 HA -0.11 0.29 1.16 -0.75 4.13 4.71 1nr9C1 VAL 187 HB 0.03 -0.03 0.07 -0.04 2.12 2.14 1nr9C1 VAL 187 HG13 0.11 -0.01 -0.25 -0.04 0.97 0.78 1nr9C1 VAL 187 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1nr9C1 VAL 188 H -0.02 0.62 0.35 -0.55 8.24 8.64 1nr9C1 VAL 188 HA -0.03 0.35 1.16 -0.75 4.13 4.85 1nr9C1 VAL 188 HB -0.00 -0.10 0.09 -0.04 2.12 2.07 1nr9C1 VAL 188 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 1nr9C1 VAL 188 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1nr9C1 LEU 189 H -0.05 0.64 0.28 -0.55 8.37 8.69 1nr9C1 LEU 189 HA 0.03 0.15 0.74 -0.75 4.35 4.52 1nr9C1 LEU 189 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 1nr9C1 LEU 189 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.49 1nr9C1 LEU 189 HG -0.03 0.01 -0.25 -0.04 1.64 1.32 1nr9C1 LEU 189 HD13 0.01 0.02 -0.18 -0.04 0.93 0.73 1nr9C1 LEU 189 HD23 0.01 0.01 -0.29 -0.04 0.89 0.58 1nr9C1 THR 190 H 0.08 0.42 0.09 -0.55 8.28 8.32 1nr9C1 THR 190 HA 0.05 0.20 0.85 -0.75 4.39 4.73 1nr9C1 THR 190 HB 0.06 0.04 0.14 -0.04 4.32 4.52 1nr9C1 THR 190 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 1nr9C1 GLY 191 H 0.12 0.05 -0.33 -0.55 8.43 7.73 1nr9C1 GLY 191 HA2 0.20 0.07 0.17 -0.51 4.01 3.94 1nr9C1 GLY 191 HA3 0.26 0.17 0.57 -0.51 4.01 4.49 1nr9C1 THR 192 H 0.23 0.13 0.06 -0.55 8.28 8.16 1nr9C1 THR 192 HA -0.09 0.37 0.97 -0.75 4.39 4.89 1nr9C1 THR 192 HB 0.02 0.10 -0.06 -0.04 4.32 4.34 1nr9C1 THR 192 HG23 0.01 0.06 -0.08 -0.04 1.22 1.17 1nr9C1 PRO 193 HA -0.32 0.03 0.45 -0.51 4.44 4.09 1nr9C1 PRO 193 HB2 -0.19 0.14 0.02 -0.04 2.28 2.22 1nr9C1 PRO 193 HB3 -0.27 -0.07 0.15 -0.04 2.02 1.79 1nr9C1 PRO 193 HG2 -0.31 0.00 -0.12 -0.04 2.03 1.56 1nr9C1 PRO 193 HG3 -1.27 0.04 -0.09 -0.04 2.03 0.67 1nr9C1 PRO 193 HD2 -0.21 0.08 0.05 -0.04 3.68 3.56 1nr9C1 PRO 193 HD3 -0.43 0.30 0.18 -0.04 3.65 3.66 1nr9C1 ASP 194 H -0.04 0.05 0.18 -0.55 8.40 8.04 1nr9C1 ASP 194 HA 0.00 0.08 0.54 -0.75 4.63 4.50 1nr9C1 ASP 194 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 1nr9C1 ASP 194 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1nr9C1 GLY 195 H -0.01 0.08 0.22 -0.55 8.43 8.17 1nr9C1 GLY 195 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1nr9C1 GLY 195 HA3 0.02 0.40 1.13 -0.51 4.01 5.05 1nr9C1 VAL 196 H -0.03 0.05 0.10 -0.55 8.24 7.80 1nr9C1 VAL 196 HA -0.21 0.22 0.50 -0.75 4.13 3.88 1nr9C1 VAL 196 HB -0.03 -0.10 0.17 -0.04 2.12 2.12 1nr9C1 VAL 196 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 1nr9C1 VAL 196 HG23 0.01 0.05 0.07 -0.04 0.95 1.04 1nr9C1 GLY 197 H -1.35 0.13 0.34 -0.55 8.43 7.01 1nr9C1 GLY 197 HA2 -0.52 0.15 0.89 -0.51 4.01 4.01 1nr9C1 GLY 197 HA3 -0.27 0.08 0.40 -0.51 4.01 3.71 1nr9C1 PRO 198 HA 0.05 0.29 0.78 -0.51 4.44 5.05 1nr9C1 PRO 198 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 1nr9C1 PRO 198 HB3 0.08 -0.06 0.04 -0.04 2.02 2.04 1nr9C1 PRO 198 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 1nr9C1 PRO 198 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 1nr9C1 PRO 198 HD2 -0.10 0.12 0.25 -0.04 3.68 3.90 1nr9C1 PRO 198 HD3 -0.25 0.12 0.18 -0.04 3.65 3.65 1nr9C1 LEU 199 H 0.11 0.69 0.42 -0.55 8.37 9.04 1nr9C1 LEU 199 HA 0.10 0.12 0.82 -0.75 4.35 4.63 1nr9C1 LEU 199 HB2 0.11 0.05 -0.04 -0.04 1.64 1.72 1nr9C1 LEU 199 HB3 0.08 -0.02 -0.10 -0.04 1.64 1.56 1nr9C1 LEU 199 HG 0.26 -0.01 -0.34 -0.04 1.64 1.50 1nr9C1 LEU 199 HD13 0.10 -0.00 -0.20 -0.04 0.93 0.78 1nr9C1 LEU 199 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 1nr9C1 GLN 200 H 0.04 0.24 0.15 -0.55 8.47 8.35 1nr9C1 GLN 200 HA 0.03 0.13 0.68 -0.75 4.36 4.45 1nr9C1 GLN 200 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.05 1nr9C1 GLN 200 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1nr9C1 GLN 200 HG2 0.02 -0.02 0.09 -0.04 2.40 2.44 1nr9C1 GLN 200 HG3 0.03 0.25 -0.17 -0.04 2.39 2.46 1nr9C1 GLN 200 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 1nr9C1 GLN 200 HE22 0.03 0.00 -0.09 -0.04 7.69 7.60 1nr9C1 SER 201 H 0.02 0.10 0.11 -0.55 8.46 8.14 1nr9C1 SER 201 HA 0.02 0.32 0.29 -0.75 4.49 4.37 1nr9C1 SER 201 HB2 0.01 -0.08 0.09 -0.04 3.95 3.92 1nr9C1 SER 201 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1nr9C1 GLY 202 H 0.02 0.84 0.37 -0.55 8.43 9.11 1nr9C1 GLY 202 HA2 0.01 -0.05 0.44 -0.51 4.01 3.90 1nr9C1 GLY 202 HA3 0.01 0.05 0.55 -0.51 4.01 4.11 1nr9C1 ASP 203 H 0.02 0.63 -0.44 -0.55 8.40 8.06 1nr9C1 ASP 203 HA 0.01 -0.02 0.37 -0.75 4.63 4.24 1nr9C1 ASP 203 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1nr9C1 ASP 203 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.59 1nr9C1 GLU 204 H -0.00 0.12 0.24 -0.55 8.60 8.41 1nr9C1 GLU 204 HA 0.00 0.24 1.09 -0.75 4.29 4.86 1nr9C1 GLU 204 HB2 0.00 0.08 0.05 -0.04 2.09 2.18 1nr9C1 GLU 204 HB3 -0.00 -0.13 0.22 -0.04 1.99 2.04 1nr9C1 GLU 204 HG2 0.00 -0.10 -0.28 -0.04 2.34 1.92 1nr9C1 GLU 204 HG3 0.00 0.15 -0.12 -0.04 2.34 2.34 1nr9C1 LEU 205 H -0.01 0.64 0.33 -0.55 8.37 8.79 1nr9C1 LEU 205 HA -0.04 0.31 1.25 -0.75 4.35 5.12 1nr9C1 LEU 205 HB2 -0.06 -0.01 -0.10 -0.04 1.64 1.44 1nr9C1 LEU 205 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.47 1nr9C1 LEU 205 HG -0.01 -0.05 -0.12 -0.04 1.64 1.43 1nr9C1 LEU 205 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1nr9C1 LEU 205 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.67 1nr9C1 THR 206 H -0.02 0.41 0.34 -0.55 8.28 8.46 1nr9C1 THR 206 HA 0.02 0.46 1.19 -0.75 4.39 5.30 1nr9C1 THR 206 HB 0.03 0.12 0.11 -0.04 4.32 4.54 1nr9C1 THR 206 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.07 1nr9C1 VAL 207 H 0.04 0.33 0.19 -0.55 8.24 8.25 1nr9C1 VAL 207 HA 0.02 0.28 1.08 -0.75 4.13 4.75 1nr9C1 VAL 207 HB -0.00 -0.01 -0.08 -0.04 2.12 1.99 1nr9C1 VAL 207 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 1nr9C1 VAL 207 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.85 1nr9C1 THR 208 H 0.07 0.74 0.42 -0.55 8.28 8.97 1nr9C1 THR 208 HA 0.23 0.28 1.19 -0.75 4.39 5.33 1nr9C1 THR 208 HB 0.08 -0.09 0.02 -0.04 4.32 4.30 1nr9C1 THR 208 HG23 0.10 -0.00 -0.22 -0.04 1.22 1.06 1nr9C1 PHE 209 H 0.54 0.64 0.18 -0.55 8.34 9.14 1nr9C1 PHE 209 HA 0.04 0.44 0.97 -0.75 4.62 5.31 1nr9C1 PHE 209 HB2 0.07 0.05 0.07 -0.04 3.15 3.29 1nr9C1 PHE 209 HB3 0.06 -0.04 -0.14 -0.04 3.06 2.89 1nr9C1 PHE 209 HD2 0.04 0.05 -0.02 -0.04 7.28 7.32 1nr9C1 PHE 209 HE2 -0.39 -0.02 -0.20 -0.04 7.38 6.73 1nr9C1 PHE 209 HZ -0.24 0.04 0.00 -0.04 7.32 7.08 1nr9C1 ASP 210 H 0.04 0.12 0.01 -0.55 8.40 8.02 1nr9C1 ASP 210 HA -0.09 -0.09 0.43 -0.75 4.63 4.13 1nr9C1 ASP 210 HB2 -0.06 0.04 -0.14 -0.04 2.71 2.51 1nr9C1 ASP 210 HB3 -0.20 0.11 0.21 -0.04 2.70 2.78 1nr9C1 GLY 211 H -0.16 0.07 0.03 -0.55 8.43 7.83 1nr9C1 GLY 211 HA2 -0.29 -0.02 0.34 -0.51 4.01 3.53 1nr9C1 GLY 211 HA3 -0.58 0.23 0.70 -0.51 4.01 3.84 1nr9C1 HIS 212 H -0.21 0.14 -0.63 -0.55 8.41 7.17 1nr9C1 HIS 212 HA -0.02 0.18 0.92 -0.75 4.63 4.96 1nr9C1 HIS 212 HB2 -0.17 -0.00 -0.04 -0.04 3.26 3.01 1nr9C1 HIS 212 HB3 -0.86 0.02 -0.01 -0.04 3.20 2.31 1nr9C1 HIS 212 HD2 -0.88 0.24 -0.00 -0.04 6.97 6.28 1nr9C1 HIS 212 HE1 -0.31 -0.04 -0.01 -0.04 7.75 7.34 1nr9C1 SER 213 H 0.36 0.27 0.18 -0.55 8.46 8.73 1nr9C1 SER 213 HA 0.30 0.29 1.01 -0.75 4.49 5.33 1nr9C1 SER 213 HB2 0.13 0.07 -0.02 -0.04 3.95 4.09 1nr9C1 SER 213 HB3 0.13 -0.10 -0.22 -0.04 3.93 3.70 1nr9C1 LEU 214 H 0.16 0.64 0.39 -0.55 8.37 9.01 1nr9C1 LEU 214 HA 0.11 0.18 0.95 -0.75 4.35 4.84 1nr9C1 LEU 214 HB2 0.09 -0.03 0.04 -0.04 1.64 1.69 1nr9C1 LEU 214 HB3 0.02 0.11 -0.03 -0.04 1.64 1.70 1nr9C1 LEU 214 HG 0.12 -0.06 -0.21 -0.04 1.64 1.45 1nr9C1 LEU 214 HD13 -0.11 0.02 -0.19 -0.04 0.93 0.61 1nr9C1 LEU 214 HD23 -0.15 0.05 0.09 -0.04 0.89 0.84 1nr9C1 THR 215 H 0.02 0.31 0.19 -0.55 8.28 8.26 1nr9C1 THR 215 HA 0.02 0.36 0.96 -0.75 4.39 4.97 1nr9C1 THR 215 HB 0.02 -0.03 0.05 -0.04 4.32 4.31 1nr9C1 THR 215 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1nr9C1 THR 216 H 0.00 0.63 0.38 -0.55 8.28 8.74 1nr9C1 THR 216 HA -0.00 0.11 0.57 -0.75 4.39 4.31 1nr9C1 THR 216 HB -0.00 -0.02 -0.03 -0.04 4.32 4.23 1nr9C1 THR 216 HG23 -0.02 0.04 -0.42 -0.04 1.22 0.78 1nr9C1 ARG 217 H 0.00 0.16 0.16 -0.55 8.46 8.23 1nr9C1 ARG 217 HA 0.01 0.21 1.13 -0.75 4.34 4.93 1nr9C1 ARG 217 HB2 0.01 0.28 0.02 -0.04 1.90 2.17 1nr9C1 ARG 217 HB3 0.00 -0.09 -0.05 -0.04 1.80 1.63 1nr9C1 ARG 217 HG2 0.01 -0.03 -0.38 -0.04 1.67 1.23 1nr9C1 ARG 217 HG3 0.01 0.00 -0.08 -0.04 1.67 1.56 1nr9C1 ARG 217 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1nr9C1 ARG 217 HD3 0.00 -0.06 0.05 -0.04 3.22 3.18 1nr9C1 VAL 218 H 0.01 0.57 0.11 -0.55 8.24 8.38 1nr9C1 VAL 218 HA 0.03 0.19 0.84 -0.75 4.13 4.44 1nr9C1 VAL 218 HB 0.03 -0.06 -0.02 -0.04 2.12 2.03 1nr9C1 VAL 218 HG13 0.04 0.07 -0.27 -0.04 0.97 0.78 1nr9C1 VAL 218 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1nr9C1 LEU 219 H 0.03 0.62 0.05 -0.55 8.37 8.52 1nr9C1 LEU 219 HA 0.02 0.05 0.15 -0.75 4.35 3.82 1nr9C1 LEU 219 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1nr9C1 LEU 219 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1nr9C1 LEU 219 HG 0.03 0.09 -0.29 -0.04 1.64 1.42 1nr9C1 LEU 219 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.85 1nr9C1 LEU 219 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81