============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 9.792 22.037 -2.760 -99.200 -91.000 TRP 13 1.040 12.162 24.328 -5.892 -99.200 -91.000 TRP6 13 1.020 10.932 26.324 -5.609 -99.200 -91.000 TRP 29 1.040 10.340 22.875 1.382 -99.200 -91.000 TRP6 29 1.020 8.113 23.598 1.114 -99.200 -91.000 TYR 39 0.840 11.029 38.334 -8.814 -99.200 -91.000 TYR 42 0.840 1.865 31.779 -4.957 -99.200 -91.000 TYR 51 0.840 5.855 19.409 16.299 -99.200 -91.000 PHE 57 1.000 3.712 25.691 13.858 -99.200 -91.000 TYR 62 0.840 15.884 32.244 7.523 -99.200 -91.000 TYR 84 0.840 9.050 40.272 0.602 -99.200 -91.000 HIS 87 0.900 17.627 44.518 -6.120 -99.200 -91.000 PHE 96 1.000 8.552 23.656 6.038 -99.200 -91.000 HIS 100 0.900 8.488 14.078 11.343 -99.200 -91.000 TYR 108 0.840 0.553 26.135 -1.422 -99.200 -91.000 TRP 109 1.040 8.274 28.845 -0.728 -99.200 -91.000 TRP6 109 1.020 9.229 30.261 -2.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r30A1 PRO 57 HA 0.01 -0.04 0.16 -0.51 4.44 4.06 2r30A1 PRO 57 HB2 0.03 -0.02 -0.15 -0.04 2.28 2.09 2r30A1 PRO 57 HB3 0.03 0.00 -0.02 -0.04 2.02 1.99 2r30A1 PRO 57 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.96 2r30A1 PRO 57 HG3 0.01 0.00 0.00 -0.04 2.03 2.01 2r30A1 PRO 57 HD2 0.01 -0.01 -0.01 -0.04 3.68 3.63 2r30A1 PRO 57 HD3 0.01 -0.01 0.00 -0.04 3.65 3.61 2r30A1 CYS 58 H 0.03 0.20 0.12 -0.55 8.50 8.30 2r30A1 CYS 58 HA 0.04 0.40 0.88 -0.75 4.58 5.15 2r30A1 CYS 58 HB2 0.04 0.03 0.13 -0.04 2.97 3.13 2r30A1 CYS 58 HB3 0.07 -0.09 0.25 -0.04 2.97 3.16 2r30A1 MET 59 H 0.06 0.70 0.25 -0.55 8.47 8.93 2r30A1 MET 59 HA 0.15 0.13 0.56 -0.75 4.52 4.60 2r30A1 MET 59 HB2 0.17 0.05 0.13 -0.04 2.15 2.45 2r30A1 MET 59 HB3 0.15 0.01 0.33 -0.04 2.03 2.48 2r30A1 MET 59 HG2 0.07 -0.10 -0.20 -0.04 2.63 2.35 2r30A1 MET 59 HG3 0.07 -0.01 -0.02 -0.04 2.56 2.56 2r30A1 MET 59 HE3 0.17 0.01 -0.11 -0.04 2.10 2.13 2r30A1 ALA 60 H 0.15 0.46 0.39 -0.55 8.40 8.86 2r30A1 ALA 60 HA 0.08 0.27 0.97 -0.75 4.34 4.90 2r30A1 ALA 60 HB3 -0.05 -0.03 -0.00 -0.04 1.41 1.28 2r30A1 LYS 61 H 0.30 0.36 0.26 -0.55 8.42 8.78 2r30A1 LYS 61 HA -0.14 0.10 0.87 -0.75 4.32 4.40 2r30A1 LYS 61 HB2 0.10 0.04 -0.23 -0.04 1.87 1.75 2r30A1 LYS 61 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 2r30A1 LYS 61 HG2 -0.17 0.14 -0.39 -0.04 1.46 1.00 2r30A1 LYS 61 HG3 0.02 -0.10 -0.25 -0.04 1.46 1.09 2r30A1 LYS 61 HD2 -0.00 -0.08 -0.13 -0.04 1.69 1.43 2r30A1 LYS 61 HD3 -0.15 0.07 -0.10 -0.04 1.68 1.46 2r30A1 LYS 61 HE2 -0.42 0.06 -0.32 -0.04 2.99 2.26 2r30A1 LYS 61 HE3 -0.25 -0.11 -0.19 -0.04 2.99 2.40 2r30A1 PHE 62 H -1.03 0.37 0.30 -0.55 8.34 7.42 2r30A1 PHE 62 HA -0.99 0.19 0.83 -0.75 4.62 3.90 2r30A1 PHE 62 HB2 -4.18 -0.06 0.07 -0.04 3.15 -1.06 2r30A1 PHE 62 HB3 -1.87 0.04 0.17 -0.04 3.06 1.36 2r30A1 PHE 62 HD2 -2.89 0.05 -0.17 -0.04 7.28 4.22 2r30A1 PHE 62 HE2 -1.01 0.03 0.04 -0.04 7.38 6.40 2r30A1 PHE 62 HZ -0.54 0.06 0.07 -0.04 7.32 6.87 2r30A1 GLY 63 H -1.22 0.28 -0.02 -0.55 8.43 6.93 2r30A1 GLY 63 HA2 -0.61 0.08 0.18 -0.51 4.01 3.16 2r30A1 GLY 63 HA3 -0.32 0.14 0.74 -0.51 4.01 4.07 2r30A1 PRO 64 HA -0.05 0.05 0.49 -0.51 4.44 4.42 2r30A1 PRO 64 HB2 0.06 0.13 -0.05 -0.04 2.28 2.38 2r30A1 PRO 64 HB3 0.23 0.12 0.07 -0.04 2.02 2.39 2r30A1 PRO 64 HG2 -0.04 0.11 -0.10 -0.04 2.03 1.97 2r30A1 PRO 64 HG3 0.07 -0.03 -0.15 -0.04 2.03 1.87 2r30A1 PRO 64 HD2 -0.20 0.04 0.22 -0.04 3.68 3.70 2r30A1 PRO 64 HD3 -0.44 0.05 -0.09 -0.04 3.65 3.14 2r30A1 LEU 65 H -0.01 0.30 0.22 -0.55 8.37 8.33 2r30A1 LEU 65 HA -0.12 0.09 0.53 -0.75 4.35 4.09 2r30A1 LEU 65 HB2 0.00 -0.05 0.01 -0.04 1.64 1.57 2r30A1 LEU 65 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.55 2r30A1 LEU 65 HG -0.02 0.01 0.05 -0.04 1.64 1.65 2r30A1 LEU 65 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 2r30A1 LEU 65 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 2r30A1 PRO 66 HA -0.06 -0.00 0.28 -0.51 4.44 4.15 2r30A1 PRO 66 HB2 -0.05 0.00 0.11 -0.04 2.28 2.30 2r30A1 PRO 66 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.04 2r30A1 PRO 66 HG2 -0.06 0.02 -0.00 -0.04 2.03 1.95 2r30A1 PRO 66 HG3 -0.04 0.01 0.09 -0.04 2.03 2.04 2r30A1 PRO 66 HD2 -0.07 0.12 -0.07 -0.04 3.68 3.62 2r30A1 PRO 66 HD3 -0.04 0.13 0.51 -0.04 3.65 4.21 2r30A1 SER 67 H -0.16 0.58 0.36 -0.55 8.46 8.69 2r30A1 SER 67 HA -0.17 0.09 0.67 -0.75 4.49 4.32 2r30A1 SER 67 HB2 -0.16 -0.05 0.01 -0.04 3.95 3.71 2r30A1 SER 67 HB3 -0.28 0.16 -0.10 -0.04 3.93 3.67 2r30A1 LYS 68 H -0.30 0.15 0.03 -0.55 8.42 7.74 2r30A1 LYS 68 HA -1.43 0.13 0.63 -0.75 4.32 2.90 2r30A1 LYS 68 HB2 -0.21 0.09 0.19 -0.04 1.87 1.90 2r30A1 LYS 68 HB3 -0.38 -0.17 0.26 -0.04 1.79 1.46 2r30A1 LYS 68 HG2 -0.34 0.11 -0.02 -0.04 1.46 1.17 2r30A1 LYS 68 HG3 -0.18 0.06 -0.18 -0.04 1.46 1.12 2r30A1 LYS 68 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 2r30A1 LYS 68 HD3 0.09 -0.08 0.06 -0.04 1.68 1.71 2r30A1 LYS 68 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2r30A1 LYS 68 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 2r30A1 TRP 69 H -0.16 0.07 0.16 -0.55 7.97 7.50 2r30A1 TRP 69 HA -0.24 0.10 0.51 -0.75 4.62 4.24 2r30A1 TRP 69 HB2 -0.01 -0.03 0.15 -0.04 3.23 3.30 2r30A1 TRP 69 HB3 -0.05 0.03 -0.08 -0.04 3.23 3.08 2r30A1 TRP 69 HD1 0.09 -0.04 -0.11 -0.04 7.22 7.13 2r30A1 TRP 69 HE1 -0.10 0.60 0.12 -0.04 10.20 10.77 2r30A1 TRP 69 HE3 -0.17 0.07 -0.14 -0.04 7.59 7.30 2r30A1 TRP 69 HZ2 -0.01 0.04 -0.66 -0.04 7.44 6.77 2r30A1 TRP 69 HZ3 -0.49 0.00 -0.18 -0.04 7.13 6.42 2r30A1 TRP 69 HH2 -1.08 0.06 -0.20 -0.04 7.19 5.94 2r30A1 GLN 70 H 0.19 0.38 0.33 -0.55 8.47 8.82 2r30A1 GLN 70 HA 0.03 0.12 0.72 -0.75 4.36 4.47 2r30A1 GLN 70 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 2r30A1 GLN 70 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2r30A1 GLN 70 HG2 -0.10 -0.06 -0.16 -0.04 2.40 2.05 2r30A1 GLN 70 HG3 -0.13 0.09 -0.27 -0.04 2.39 2.04 2r30A1 GLN 70 HE21 -0.20 0.03 -0.03 -0.04 6.97 6.74 2r30A1 GLN 70 HE22 -0.29 0.21 0.09 -0.04 7.69 7.65 2r30A1 MET 71 H 0.01 0.24 0.19 -0.55 8.47 8.36 2r30A1 MET 71 HA 0.02 0.23 1.16 -0.75 4.52 5.18 2r30A1 MET 71 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.05 2r30A1 MET 71 HB3 -0.03 0.03 -0.11 -0.04 2.03 1.88 2r30A1 MET 71 HG2 -0.10 0.03 -0.04 -0.04 2.63 2.48 2r30A1 MET 71 HG3 -0.10 -0.08 -0.36 -0.04 2.56 1.98 2r30A1 MET 71 HE3 -0.05 0.04 -0.10 -0.04 2.10 1.95 2r30A1 ALA 72 H 0.02 0.67 0.33 -0.55 8.40 8.87 2r30A1 ALA 72 HA 0.01 0.09 0.81 -0.75 4.34 4.50 2r30A1 ALA 72 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2r30A1 SER 73 H 0.00 0.22 0.20 -0.55 8.46 8.33 2r30A1 SER 73 HA 0.02 0.37 0.98 -0.75 4.49 5.10 2r30A1 SER 73 HB2 0.01 0.00 0.29 -0.04 3.95 4.21 2r30A1 SER 73 HB3 0.01 -0.12 -0.09 -0.04 3.93 3.69 2r30A1 SER 74 H 0.01 0.12 0.13 -0.55 8.46 8.17 2r30A1 SER 74 HA 0.00 0.15 0.53 -0.75 4.49 4.43 2r30A1 SER 74 HB2 0.00 -0.06 0.18 -0.04 3.95 4.04 2r30A1 SER 74 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2r30A1 GLU 75 H 0.00 0.15 0.10 -0.55 8.60 8.30 2r30A1 GLU 75 HA 0.00 0.05 0.69 -0.75 4.29 4.28 2r30A1 GLU 75 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2r30A1 GLU 75 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 2r30A1 GLU 75 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 2r30A1 GLU 75 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 2r30A1 PRO 76 HA 0.00 0.02 0.39 -0.51 4.44 4.35 2r30A1 PRO 76 HB2 0.01 0.20 -0.09 -0.04 2.28 2.36 2r30A1 PRO 76 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 2r30A1 PRO 76 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2r30A1 PRO 76 HG3 0.01 -0.01 0.04 -0.04 2.03 2.02 2r30A1 PRO 76 HD2 0.01 0.05 0.12 -0.04 3.68 3.81 2r30A1 PRO 76 HD3 0.01 0.14 0.44 -0.04 3.65 4.19 2r30A1 PRO 77 HA 0.01 0.13 0.58 -0.51 4.44 4.64 2r30A1 PRO 77 HB2 -0.02 0.23 0.07 -0.04 2.28 2.52 2r30A1 PRO 77 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.05 2r30A1 PRO 77 HG2 -0.02 0.04 0.08 -0.04 2.03 2.08 2r30A1 PRO 77 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2r30A1 PRO 77 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2r30A1 PRO 77 HD3 -0.01 0.03 0.23 -0.04 3.65 3.87 2r30A1 CYS 78 H 0.03 0.08 0.20 -0.55 8.50 8.27 2r30A1 CYS 78 HA 0.06 0.18 0.54 -0.75 4.58 4.61 2r30A1 CYS 78 HB2 0.18 0.01 0.05 -0.04 2.97 3.17 2r30A1 CYS 78 HB3 0.08 0.06 0.08 -0.04 2.97 3.14 2r30A1 VAL 79 H 0.00 0.09 -0.02 -0.55 8.24 7.77 2r30A1 VAL 79 HA -0.04 0.17 0.94 -0.75 4.13 4.44 2r30A1 VAL 79 HB -0.14 -0.04 -0.03 -0.04 2.12 1.86 2r30A1 VAL 79 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.66 2r30A1 VAL 79 HG23 -0.01 -0.03 -0.19 -0.04 0.95 0.69 2r30A1 ASN 80 H -0.15 0.49 0.23 -0.55 8.53 8.55 2r30A1 ASN 80 HA -0.20 0.01 0.41 -0.75 4.76 4.22 2r30A1 ASN 80 HB2 -0.08 0.14 -0.12 -0.04 2.88 2.77 2r30A1 ASN 80 HB3 -0.09 -0.02 -0.10 -0.04 2.79 2.54 2r30A1 ASN 80 HD21 -0.07 -0.00 -0.04 -0.04 7.03 6.88 2r30A1 ASN 80 HD22 -0.07 -0.07 -0.11 -0.04 7.74 7.46 2r30A1 LYS 81 H -0.36 0.12 0.08 -0.55 8.42 7.70 2r30A1 LYS 81 HA -0.87 0.04 0.48 -0.75 4.32 3.23 2r30A1 LYS 81 HB2 -0.20 0.05 -0.04 -0.04 1.87 1.63 2r30A1 LYS 81 HB3 -0.77 -0.01 0.07 -0.04 1.79 1.04 2r30A1 LYS 81 HG2 -0.31 0.00 -0.04 -0.04 1.46 1.07 2r30A1 LYS 81 HG3 -0.50 -0.08 0.07 -0.04 1.46 0.91 2r30A1 LYS 81 HD2 -0.10 0.03 -0.02 -0.04 1.69 1.56 2r30A1 LYS 81 HD3 -0.15 -0.02 0.05 -0.04 1.68 1.52 2r30A1 LYS 81 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 2r30A1 LYS 81 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.84 2r30A1 VAL 82 H -0.10 0.44 0.36 -0.55 8.24 8.39 2r30A1 VAL 82 HA -0.03 0.23 0.95 -0.75 4.13 4.53 2r30A1 VAL 82 HB 0.03 -0.05 -0.21 -0.04 2.12 1.86 2r30A1 VAL 82 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.66 2r30A1 VAL 82 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 2r30A1 SER 83 H 0.21 0.47 0.30 -0.55 8.46 8.88 2r30A1 SER 83 HA 0.16 0.03 0.28 -0.75 4.49 4.21 2r30A1 SER 83 HB2 0.09 -0.07 0.16 -0.04 3.95 4.09 2r30A1 SER 83 HB3 0.07 0.22 0.31 -0.04 3.93 4.49 2r30A1 ASP 84 H 0.08 0.15 0.15 -0.55 8.40 8.24 2r30A1 ASP 84 HA -0.74 -0.06 0.46 -0.75 4.63 3.54 2r30A1 ASP 84 HB2 0.03 0.02 0.19 -0.04 2.71 2.91 2r30A1 ASP 84 HB3 -0.27 0.06 0.05 -0.04 2.70 2.50 2r30A1 TRP 85 H -2.47 0.07 0.24 -0.55 7.97 5.26 2r30A1 TRP 85 HA -0.74 -0.02 0.40 -0.75 4.62 3.50 2r30A1 TRP 85 HB2 -0.22 0.38 0.08 -0.04 3.23 3.43 2r30A1 TRP 85 HB3 -0.07 -0.06 0.23 -0.04 3.23 3.29 2r30A1 TRP 85 HD1 -0.16 0.05 -0.18 -0.04 7.22 6.89 2r30A1 TRP 85 HE1 0.20 -0.01 -0.03 -0.04 10.20 10.32 2r30A1 TRP 85 HE3 0.22 -0.04 0.04 -0.04 7.59 7.78 2r30A1 TRP 85 HZ2 0.23 -0.02 -0.02 -0.04 7.44 7.59 2r30A1 TRP 85 HZ3 0.31 -0.09 -0.06 -0.04 7.13 7.25 2r30A1 TRP 85 HH2 0.25 0.18 -0.29 -0.04 7.19 7.29 2r30A1 LYS 86 H 0.31 0.59 -0.58 -0.55 8.42 8.19 2r30A1 LYS 86 HA 0.44 0.44 1.16 -0.75 4.32 5.61 2r30A1 LYS 86 HB2 0.18 0.07 -0.09 -0.04 1.87 1.99 2r30A1 LYS 86 HB3 0.18 -0.15 -0.06 -0.04 1.79 1.73 2r30A1 LYS 86 HG2 0.14 -0.04 0.04 -0.04 1.46 1.55 2r30A1 LYS 86 HG3 0.12 0.02 -0.06 -0.04 1.46 1.50 2r30A1 LYS 86 HD2 0.04 0.01 -0.11 -0.04 1.69 1.60 2r30A1 LYS 86 HD3 0.07 -0.05 -0.17 -0.04 1.68 1.49 2r30A1 LYS 86 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.85 2r30A1 LYS 86 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2r30A1 LEU 87 H 0.27 0.44 0.39 -0.55 8.37 8.92 2r30A1 LEU 87 HA -0.19 0.04 0.87 -0.75 4.35 4.31 2r30A1 LEU 87 HB2 0.18 -0.01 -0.31 -0.04 1.64 1.46 2r30A1 LEU 87 HB3 0.31 0.01 -0.07 -0.04 1.64 1.86 2r30A1 LEU 87 HG -0.20 0.05 -0.17 -0.04 1.64 1.27 2r30A1 LEU 87 HD13 -1.20 -0.02 -0.25 -0.04 0.93 -0.58 2r30A1 LEU 87 HD23 0.10 -0.00 -0.22 -0.04 0.89 0.72 2r30A1 GLU 88 H -0.14 0.69 0.25 -0.55 8.60 8.86 2r30A1 GLU 88 HA -0.03 0.32 1.17 -0.75 4.29 4.99 2r30A1 GLU 88 HB2 -0.03 -0.03 -0.09 -0.04 2.09 1.90 2r30A1 GLU 88 HB3 -0.06 0.03 0.01 -0.04 1.99 1.93 2r30A1 GLU 88 HG2 -0.03 0.04 -0.27 -0.04 2.34 2.04 2r30A1 GLU 88 HG3 -0.02 0.07 -0.15 -0.04 2.34 2.20 2r30A1 ILE 89 H -0.05 0.91 0.21 -0.55 8.25 8.77 2r30A1 ILE 89 HA -0.09 0.08 0.74 -0.75 4.18 4.16 2r30A1 ILE 89 HB -0.06 0.04 0.07 -0.04 1.89 1.91 2r30A1 ILE 89 HG12 -0.10 0.20 -0.13 -0.04 1.49 1.42 2r30A1 ILE 89 HG13 -0.18 -0.07 -0.14 -0.04 1.21 0.78 2r30A1 ILE 89 HG23 -0.15 -0.05 -0.27 -0.04 0.93 0.41 2r30A1 ILE 89 HD13 -0.37 -0.01 -0.25 -0.04 0.88 0.21 2r30A1 LEU 90 H 0.01 0.79 0.39 -0.55 8.37 9.01 2r30A1 LEU 90 HA 0.01 0.03 0.70 -0.75 4.35 4.33 2r30A1 LEU 90 HB2 0.02 0.14 -0.28 -0.04 1.64 1.48 2r30A1 LEU 90 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 2r30A1 LEU 90 HG -0.03 -0.04 -0.41 -0.04 1.64 1.12 2r30A1 LEU 90 HD13 -0.03 0.01 -0.31 -0.04 0.93 0.56 2r30A1 LEU 90 HD23 -0.02 -0.01 -0.36 -0.04 0.89 0.45 2r30A1 GLN 91 H 0.10 0.23 0.08 -0.55 8.47 8.34 2r30A1 GLN 91 HA 0.08 0.11 0.86 -0.75 4.36 4.65 2r30A1 GLN 91 HB2 0.15 -0.08 0.12 -0.04 2.15 2.30 2r30A1 GLN 91 HB3 0.09 0.10 0.00 -0.04 2.02 2.18 2r30A1 GLN 91 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 2r30A1 GLN 91 HG3 0.05 0.06 -0.32 -0.04 2.39 2.15 2r30A1 GLN 91 HE21 0.02 0.07 -0.20 -0.04 6.97 6.82 2r30A1 GLN 91 HE22 0.03 0.02 -0.25 -0.04 7.69 7.45 2r30A1 ASN 92 H 0.11 0.09 0.11 -0.55 8.53 8.30 2r30A1 ASN 92 HA 0.19 0.21 0.66 -0.75 4.76 5.07 2r30A1 ASN 92 HB2 0.13 -0.00 0.12 -0.04 2.88 3.09 2r30A1 ASN 92 HB3 0.29 0.05 0.14 -0.04 2.79 3.22 2r30A1 ASN 92 HD21 0.07 0.02 0.07 -0.04 7.03 7.15 2r30A1 ASN 92 HD22 0.08 0.04 0.12 -0.04 7.74 7.94 2r30A1 GLY 93 H 0.14 0.51 0.37 -0.55 8.43 8.90 2r30A1 GLY 93 HA2 0.02 -0.06 0.29 -0.51 4.01 3.74 2r30A1 GLY 93 HA3 -0.08 0.23 0.79 -0.51 4.01 4.44 2r30A1 LEU 94 H -0.12 0.40 0.24 -0.55 8.37 8.33 2r30A1 LEU 94 HA 0.05 0.19 0.92 -0.75 4.35 4.75 2r30A1 LEU 94 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 2r30A1 LEU 94 HB3 -0.05 -0.12 0.19 -0.04 1.64 1.62 2r30A1 LEU 94 HG 0.01 -0.00 -0.21 -0.04 1.64 1.40 2r30A1 LEU 94 HD13 0.04 0.04 -0.19 -0.04 0.93 0.77 2r30A1 LEU 94 HD23 0.00 0.01 -0.07 -0.04 0.89 0.78 2r30A1 TYR 95 H 0.26 0.94 0.47 -0.55 8.29 9.41 2r30A1 TYR 95 HA 0.09 0.29 1.22 -0.75 4.56 5.42 2r30A1 TYR 95 HB2 0.10 0.06 0.16 -0.04 3.06 3.34 2r30A1 TYR 95 HB3 0.13 0.00 -0.14 -0.04 2.98 2.93 2r30A1 TYR 95 HD2 0.07 0.04 -0.21 -0.04 7.15 7.00 2r30A1 TYR 95 HE2 0.03 0.04 -0.17 -0.04 6.85 6.72 2r30A1 LEU 96 H 0.18 0.40 0.33 -0.55 8.37 8.73 2r30A1 LEU 96 HA 0.22 0.18 1.01 -0.75 4.35 5.00 2r30A1 LEU 96 HB2 0.13 -0.03 0.16 -0.04 1.64 1.86 2r30A1 LEU 96 HB3 0.21 -0.03 0.10 -0.04 1.64 1.88 2r30A1 LEU 96 HG 0.17 0.12 -0.04 -0.04 1.64 1.85 2r30A1 LEU 96 HD13 0.10 0.00 -0.07 -0.04 0.93 0.92 2r30A1 LEU 96 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2r30A1 ILE 97 H 0.28 0.69 0.35 -0.55 8.25 9.03 2r30A1 ILE 97 HA 0.32 0.28 1.16 -0.75 4.18 5.18 2r30A1 ILE 97 HB 0.06 -0.05 0.06 -0.04 1.89 1.92 2r30A1 ILE 97 HG12 -0.09 -0.00 -0.05 -0.04 1.49 1.31 2r30A1 ILE 97 HG13 0.13 -0.04 -0.10 -0.04 1.21 1.17 2r30A1 ILE 97 HG23 -0.04 0.03 -0.11 -0.04 0.93 0.78 2r30A1 ILE 97 HD13 -0.33 0.00 -0.12 -0.04 0.88 0.38 2r30A1 TYR 98 H 0.13 0.62 0.39 -0.55 8.29 8.89 2r30A1 TYR 98 HA 0.15 0.28 0.81 -0.75 4.56 5.04 2r30A1 TYR 98 HB2 0.16 -0.02 0.10 -0.04 3.06 3.25 2r30A1 TYR 98 HB3 0.16 0.04 -0.31 -0.04 2.98 2.84 2r30A1 TYR 98 HD2 0.25 0.03 -0.34 -0.04 7.15 7.04 2r30A1 TYR 98 HE2 0.23 0.03 -0.24 -0.04 6.85 6.82 2r30A1 GLY 99 H 0.27 0.29 0.32 -0.55 8.43 8.76 2r30A1 GLY 99 HA2 0.13 0.01 0.28 -0.51 4.01 3.92 2r30A1 GLY 99 HA3 0.10 0.14 0.83 -0.51 4.01 4.57 2r30A1 GLN 100 H -0.74 0.34 0.23 -0.55 8.47 7.76 2r30A1 GLN 100 HA -0.05 0.21 1.07 -0.75 4.36 4.83 2r30A1 GLN 100 HB2 -0.03 0.06 -0.11 -0.04 2.15 2.02 2r30A1 GLN 100 HB3 -0.01 -0.04 -0.13 -0.04 2.02 1.79 2r30A1 GLN 100 HG2 -0.05 -0.05 -0.09 -0.04 2.40 2.17 2r30A1 GLN 100 HG3 -0.62 -0.04 0.10 -0.04 2.39 1.79 2r30A1 GLN 100 HE21 0.11 -0.01 -0.06 -0.04 6.97 6.97 2r30A1 GLN 100 HE22 0.13 -0.04 -0.10 -0.04 7.69 7.64 2r30A1 VAL 101 H -0.01 0.71 0.24 -0.55 8.24 8.63 2r30A1 VAL 101 HA 0.00 0.11 1.03 -0.75 4.13 4.51 2r30A1 VAL 101 HB 0.03 0.00 0.09 -0.04 2.12 2.20 2r30A1 VAL 101 HG13 0.07 -0.00 -0.27 -0.04 0.97 0.72 2r30A1 VAL 101 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 2r30A1 ALA 102 H 0.02 0.24 0.05 -0.55 8.40 8.17 2r30A1 ALA 102 HA 0.04 0.14 0.90 -0.75 4.34 4.66 2r30A1 ALA 102 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2r30A1 PRO 103 HA 0.20 0.02 0.37 -0.51 4.44 4.52 2r30A1 PRO 103 HB2 -0.04 0.10 -0.20 -0.04 2.28 2.10 2r30A1 PRO 103 HB3 -0.03 0.05 0.02 -0.04 2.02 2.02 2r30A1 PRO 103 HG2 -0.10 -0.07 -0.59 -0.04 2.03 1.23 2r30A1 PRO 103 HG3 0.13 0.05 -0.09 -0.04 2.03 2.07 2r30A1 PRO 103 HD2 0.01 0.04 -0.14 -0.04 3.68 3.55 2r30A1 PRO 103 HD3 0.05 0.35 0.25 -0.04 3.65 4.26 2r30A1 ASN 104 H 0.10 0.72 0.28 -0.55 8.53 9.08 2r30A1 ASN 104 HA 0.04 0.10 0.72 -0.75 4.76 4.86 2r30A1 ASN 104 HB2 0.03 -0.01 -0.43 -0.04 2.88 2.43 2r30A1 ASN 104 HB3 0.06 0.13 -0.38 -0.04 2.79 2.56 2r30A1 ASN 104 HD21 0.10 -0.08 -0.13 -0.04 7.03 6.88 2r30A1 ASN 104 HD22 0.16 0.35 -0.07 -0.04 7.74 8.14 2r30A1 ALA 105 H 0.04 0.10 0.12 -0.55 8.40 8.11 2r30A1 ALA 105 HA 0.03 0.15 0.15 -0.75 4.34 3.91 2r30A1 ALA 105 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2r30A1 ALA 106 H 0.05 0.00 -0.10 -0.55 8.40 7.81 2r30A1 ALA 106 HA 0.03 0.12 0.16 -0.75 4.34 3.89 2r30A1 ALA 106 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2r30A1 TYR 107 H 0.19 0.23 -0.52 -0.55 8.29 7.65 2r30A1 TYR 107 HA 0.04 -0.13 0.12 -0.75 4.56 3.84 2r30A1 TYR 107 HB2 0.08 0.08 0.11 -0.04 3.06 3.30 2r30A1 TYR 107 HB3 0.09 0.14 0.13 -0.04 2.98 3.29 2r30A1 TYR 107 HD2 0.13 0.05 -0.09 -0.04 7.15 7.20 2r30A1 TYR 107 HE2 0.09 0.03 -0.13 -0.04 6.85 6.80 2r30A1 ASN 108 H -0.16 0.03 -0.01 -0.55 8.53 7.83 2r30A1 ASN 108 HA -0.38 0.23 0.74 -0.75 4.76 4.60 2r30A1 ASN 108 HB2 -0.09 0.21 -0.05 -0.04 2.88 2.92 2r30A1 ASN 108 HB3 -0.10 -0.10 0.24 -0.04 2.79 2.79 2r30A1 ASN 108 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.92 2r30A1 ASN 108 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.65 2r30A1 ASP 109 H -1.14 0.19 -0.04 -0.55 8.40 6.86 2r30A1 ASP 109 HA -0.11 0.20 0.73 -0.75 4.63 4.69 2r30A1 ASP 109 HB2 0.06 0.02 -0.01 -0.04 2.71 2.74 2r30A1 ASP 109 HB3 0.03 -0.08 0.18 -0.04 2.70 2.79 2r30A1 VAL 110 H -0.00 0.06 0.13 -0.55 8.24 7.88 2r30A1 VAL 110 HA -0.02 0.15 0.29 -0.75 4.13 3.79 2r30A1 VAL 110 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 2r30A1 VAL 110 HG13 0.00 0.01 -0.01 -0.04 0.97 0.94 2r30A1 VAL 110 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.97 2r30A1 ALA 111 H 0.08 -0.09 -0.04 -0.55 8.40 7.80 2r30A1 ALA 111 HA 0.07 0.07 0.25 -0.75 4.34 3.97 2r30A1 ALA 111 HB3 0.12 -0.01 -0.01 -0.04 1.41 1.47 2r30A1 PRO 112 HA 0.15 0.11 0.51 -0.51 4.44 4.69 2r30A1 PRO 112 HB2 0.08 0.09 -0.06 -0.04 2.28 2.35 2r30A1 PRO 112 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2r30A1 PRO 112 HG2 0.04 0.00 -0.00 -0.04 2.03 2.02 2r30A1 PRO 112 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 2r30A1 PRO 112 HD2 0.05 0.01 0.17 -0.04 3.68 3.87 2r30A1 PRO 112 HD3 0.05 0.15 0.14 -0.04 3.65 3.95 2r30A1 PHE 113 H 0.27 0.13 0.18 -0.55 8.34 8.37 2r30A1 PHE 113 HA -0.01 -0.02 0.61 -0.75 4.62 4.44 2r30A1 PHE 113 HB2 0.09 0.03 0.15 -0.04 3.15 3.38 2r30A1 PHE 113 HB3 0.03 0.02 0.21 -0.04 3.06 3.29 2r30A1 PHE 113 HD2 -0.04 0.05 -0.16 -0.04 7.28 7.09 2r30A1 PHE 113 HE2 -0.06 0.06 -0.18 -0.04 7.38 7.16 2r30A1 PHE 113 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.07 2r30A1 GLU 114 H -0.34 0.17 0.23 -0.55 8.60 8.11 2r30A1 GLU 114 HA -0.03 0.35 0.36 -0.75 4.29 4.21 2r30A1 GLU 114 HB2 0.00 0.06 0.18 -0.04 2.09 2.30 2r30A1 GLU 114 HB3 -0.04 -0.02 -0.10 -0.04 1.99 1.78 2r30A1 GLU 114 HG2 -0.08 -0.03 -0.14 -0.04 2.34 2.05 2r30A1 GLU 114 HG3 -0.12 0.03 -0.48 -0.04 2.34 1.72 2r30A1 VAL 115 H -0.14 0.53 0.30 -0.55 8.24 8.37 2r30A1 VAL 115 HA -0.23 0.28 0.95 -0.75 4.13 4.37 2r30A1 VAL 115 HB -0.11 -0.01 0.06 -0.04 2.12 2.02 2r30A1 VAL 115 HG13 -0.24 -0.01 -0.29 -0.04 0.97 0.39 2r30A1 VAL 115 HG23 -0.20 -0.01 -0.13 -0.04 0.95 0.57 2r30A1 ARG 116 H -0.30 0.47 0.17 -0.55 8.46 8.24 2r30A1 ARG 116 HA -0.29 0.30 1.17 -0.75 4.34 4.77 2r30A1 ARG 116 HB2 -0.25 0.05 0.09 -0.04 1.90 1.74 2r30A1 ARG 116 HB3 -0.71 0.01 -0.05 -0.04 1.80 1.01 2r30A1 ARG 116 HG2 -0.21 0.02 -0.05 -0.04 1.67 1.39 2r30A1 ARG 116 HG3 -0.16 -0.08 -0.38 -0.04 1.67 1.00 2r30A1 ARG 116 HD2 -0.10 -0.02 -0.07 -0.04 3.22 3.00 2r30A1 ARG 116 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 2r30A1 LEU 117 H -0.34 0.62 0.31 -0.55 8.37 8.42 2r30A1 LEU 117 HA -0.38 0.38 1.11 -0.75 4.35 4.72 2r30A1 LEU 117 HB2 -0.33 -0.03 -0.01 -0.04 1.64 1.23 2r30A1 LEU 117 HB3 -0.29 -0.09 0.11 -0.04 1.64 1.33 2r30A1 LEU 117 HG -0.40 0.04 -0.29 -0.04 1.64 0.95 2r30A1 LEU 117 HD13 -0.70 0.06 -0.22 -0.04 0.93 0.03 2r30A1 LEU 117 HD23 -0.40 -0.01 -0.15 -0.04 0.89 0.29 2r30A1 TYR 118 H -0.16 0.80 0.37 -0.55 8.29 8.75 2r30A1 TYR 118 HA -0.13 0.15 0.90 -0.75 4.56 4.72 2r30A1 TYR 118 HB2 -0.12 -0.07 0.04 -0.04 3.06 2.87 2r30A1 TYR 118 HB3 -0.09 0.29 -0.31 -0.04 2.98 2.82 2r30A1 TYR 118 HD2 -0.11 -0.02 -0.72 -0.04 7.15 6.25 2r30A1 TYR 118 HE2 -0.10 -0.03 -0.13 -0.04 6.85 6.56 2r30A1 LYS 119 H -0.01 0.69 0.17 -0.55 8.42 8.73 2r30A1 LYS 119 HA -0.10 0.25 0.91 -0.75 4.32 4.63 2r30A1 LYS 119 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.74 2r30A1 LYS 119 HB3 -0.03 -0.00 0.18 -0.04 1.79 1.90 2r30A1 LYS 119 HG2 -0.02 -0.06 -0.16 -0.04 1.46 1.18 2r30A1 LYS 119 HG3 -0.08 0.04 0.03 -0.04 1.46 1.41 2r30A1 LYS 119 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 2r30A1 LYS 119 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2r30A1 LYS 119 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2r30A1 LYS 119 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 2r30A1 ASN 120 H -0.02 0.65 -0.08 -0.55 8.53 8.53 2r30A1 ASN 120 HA -0.02 -0.01 0.30 -0.75 4.76 4.27 2r30A1 ASN 120 HB2 0.00 0.29 0.36 -0.04 2.88 3.49 2r30A1 ASN 120 HB3 -0.01 -0.03 0.29 -0.04 2.79 2.99 2r30A1 ASN 120 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2r30A1 ASN 120 HD22 0.01 0.06 -0.05 -0.04 7.74 7.72 2r30A1 LYS 121 H -0.01 0.16 0.21 -0.55 8.42 8.23 2r30A1 LYS 121 HA -0.18 0.16 0.41 -0.75 4.32 3.96 2r30A1 LYS 121 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 2r30A1 LYS 121 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 2r30A1 LYS 121 HG2 -0.11 0.04 -0.05 -0.04 1.46 1.29 2r30A1 LYS 121 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.26 2r30A1 LYS 121 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.61 2r30A1 LYS 121 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2r30A1 LYS 121 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2r30A1 LYS 121 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2r30A1 ASP 122 H 0.05 0.40 -0.18 -0.55 8.40 8.13 2r30A1 ASP 122 HA 0.12 0.12 0.83 -0.75 4.63 4.94 2r30A1 ASP 122 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 2r30A1 ASP 122 HB3 0.04 0.10 -0.10 -0.04 2.70 2.70 2r30A1 MET 123 H 0.16 0.15 0.12 -0.55 8.47 8.35 2r30A1 MET 123 HA -0.48 0.15 0.66 -0.75 4.52 4.10 2r30A1 MET 123 HB2 -0.16 0.01 0.08 -0.04 2.15 2.04 2r30A1 MET 123 HB3 -0.08 -0.02 0.10 -0.04 2.03 1.99 2r30A1 MET 123 HG2 -0.36 -0.02 0.06 -0.04 2.63 2.27 2r30A1 MET 123 HG3 -0.41 -0.00 -0.04 -0.04 2.56 2.07 2r30A1 MET 123 HE3 -0.07 -0.01 -0.46 -0.04 2.10 1.51 2r30A1 ILE 124 H -0.23 0.66 0.46 -0.55 8.25 8.60 2r30A1 ILE 124 HA -0.02 0.20 0.98 -0.75 4.18 4.59 2r30A1 ILE 124 HB 0.06 -0.01 0.09 -0.04 1.89 1.99 2r30A1 ILE 124 HG12 -0.24 0.02 -0.36 -0.04 1.49 0.86 2r30A1 ILE 124 HG13 -0.20 0.01 -0.30 -0.04 1.21 0.68 2r30A1 ILE 124 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2r30A1 ILE 124 HD13 -0.59 -0.01 -0.19 -0.04 0.88 0.05 2r30A1 GLN 125 H -0.23 0.36 0.24 -0.55 8.47 8.29 2r30A1 GLN 125 HA -0.08 0.11 0.63 -0.75 4.36 4.27 2r30A1 GLN 125 HB2 -0.08 0.11 -0.33 -0.04 2.15 1.81 2r30A1 GLN 125 HB3 -0.17 -0.13 0.01 -0.04 2.02 1.69 2r30A1 GLN 125 HG2 -0.06 0.02 0.07 -0.04 2.40 2.39 2r30A1 GLN 125 HG3 -0.02 0.08 0.13 -0.04 2.39 2.53 2r30A1 GLN 125 HE21 -0.04 0.08 0.06 -0.04 6.97 7.03 2r30A1 GLN 125 HE22 -0.04 0.07 -0.06 -0.04 7.69 7.62 2r30A1 THR 126 H -0.07 0.25 0.21 -0.55 8.28 8.12 2r30A1 THR 126 HA -0.14 0.28 1.11 -0.75 4.39 4.89 2r30A1 THR 126 HB -0.06 -0.03 0.07 -0.04 4.32 4.26 2r30A1 THR 126 HG23 -0.02 -0.02 -0.33 -0.04 1.22 0.81 2r30A1 LEU 127 H -0.07 0.69 0.32 -0.55 8.37 8.76 2r30A1 LEU 127 HA 0.02 0.14 1.09 -0.75 4.35 4.84 2r30A1 LEU 127 HB2 -0.01 -0.10 0.16 -0.04 1.64 1.65 2r30A1 LEU 127 HB3 0.09 0.07 -0.00 -0.04 1.64 1.76 2r30A1 LEU 127 HG -0.07 -0.05 -0.41 -0.04 1.64 1.08 2r30A1 LEU 127 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2r30A1 LEU 127 HD23 -0.00 0.08 -0.02 -0.04 0.89 0.90 2r30A1 THR 128 H 0.06 0.05 0.17 -0.55 8.28 8.01 2r30A1 THR 128 HA 0.18 0.28 0.69 -0.75 4.39 4.79 2r30A1 THR 128 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 2r30A1 THR 128 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 2r30A1 ASN 129 H 0.03 -0.04 0.15 -0.55 8.53 8.13 2r30A1 ASN 129 HA -0.07 0.03 0.50 -0.75 4.76 4.46 2r30A1 ASN 129 HB2 -0.01 0.01 0.19 -0.04 2.88 3.03 2r30A1 ASN 129 HB3 -0.02 0.08 0.18 -0.04 2.79 2.99 2r30A1 ASN 129 HD21 -0.03 0.02 0.04 -0.04 7.03 7.03 2r30A1 ASN 129 HD22 -0.02 0.04 0.07 -0.04 7.74 7.78 2r30A1 LYS 130 H -0.26 0.11 0.22 -0.55 8.42 7.94 2r30A1 LYS 130 HA -1.23 0.22 0.66 -0.75 4.32 3.22 2r30A1 LYS 130 HB2 -0.65 0.05 0.20 -0.04 1.87 1.43 2r30A1 LYS 130 HB3 -1.55 0.03 0.07 -0.04 1.79 0.29 2r30A1 LYS 130 HG2 -0.23 0.01 0.17 -0.04 1.46 1.36 2r30A1 LYS 130 HG3 -0.21 -0.03 0.01 -0.04 1.46 1.19 2r30A1 LYS 130 HD2 -0.07 0.05 0.05 -0.04 1.69 1.68 2r30A1 LYS 130 HD3 -0.05 -0.02 0.09 -0.04 1.68 1.66 2r30A1 LYS 130 HE2 -0.04 -0.01 0.07 -0.04 2.99 2.97 2r30A1 LYS 130 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2r30A1 SER 131 H -0.17 -0.13 -0.21 -0.55 8.46 7.41 2r30A1 SER 131 HA -0.10 0.27 0.86 -0.75 4.49 4.77 2r30A1 SER 131 HB2 -0.05 0.01 -0.06 -0.04 3.95 3.81 2r30A1 SER 131 HB3 -0.07 0.08 -0.03 -0.04 3.93 3.87 2r30A1 LYS 132 H -0.06 -0.09 0.00 -0.55 8.42 7.72 2r30A1 LYS 132 HA -0.02 0.11 0.77 -0.75 4.32 4.43 2r30A1 LYS 132 HB2 -0.02 -0.13 0.10 -0.04 1.87 1.77 2r30A1 LYS 132 HB3 -0.00 0.10 -0.20 -0.04 1.79 1.64 2r30A1 LYS 132 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 2r30A1 LYS 132 HG3 -0.00 0.05 0.07 -0.04 1.46 1.54 2r30A1 LYS 132 HD2 -0.02 -0.11 -0.00 -0.04 1.69 1.52 2r30A1 LYS 132 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2r30A1 LYS 132 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2r30A1 LYS 132 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 2r30A1 ILE 133 H 0.00 0.15 0.14 -0.55 8.25 7.99 2r30A1 ILE 133 HA 0.02 0.25 0.82 -0.75 4.18 4.51 2r30A1 ILE 133 HB 0.02 -0.07 0.14 -0.04 1.89 1.95 2r30A1 ILE 133 HG12 0.02 0.02 0.14 -0.04 1.49 1.64 2r30A1 ILE 133 HG13 0.02 -0.01 0.11 -0.04 1.21 1.29 2r30A1 ILE 133 HG23 0.03 -0.01 -0.29 -0.04 0.93 0.62 2r30A1 ILE 133 HD13 0.04 0.00 0.01 -0.04 0.88 0.89 2r30A1 GLN 134 H 0.03 0.65 0.30 -0.55 8.47 8.90 2r30A1 GLN 134 HA 0.02 0.14 0.86 -0.75 4.36 4.63 2r30A1 GLN 134 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 2r30A1 GLN 134 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 2r30A1 GLN 134 HG2 0.01 -0.07 0.01 -0.04 2.40 2.32 2r30A1 GLN 134 HG3 0.01 0.15 -0.26 -0.04 2.39 2.26 2r30A1 GLN 134 HE21 0.04 -0.42 0.16 -0.04 6.97 6.71 2r30A1 GLN 134 HE22 0.02 0.05 0.11 -0.04 7.69 7.82 2r30A1 ASN 135 H 0.02 0.13 0.19 -0.55 8.53 8.32 2r30A1 ASN 135 HA 0.03 0.22 0.96 -0.75 4.76 5.21 2r30A1 ASN 135 HB2 0.04 -0.06 0.15 -0.04 2.88 2.97 2r30A1 ASN 135 HB3 0.06 0.04 -0.07 -0.04 2.79 2.78 2r30A1 ASN 135 HD21 0.08 -0.02 -0.02 -0.04 7.03 7.04 2r30A1 ASN 135 HD22 0.09 0.01 -0.01 -0.04 7.74 7.79 2r30A1 VAL 136 H 0.03 0.94 0.33 -0.55 8.24 8.99 2r30A1 VAL 136 HA -0.02 0.15 0.78 -0.75 4.13 4.28 2r30A1 VAL 136 HB -0.11 -0.03 -0.09 -0.04 2.12 1.85 2r30A1 VAL 136 HG13 -0.02 0.03 -0.43 -0.04 0.97 0.51 2r30A1 VAL 136 HG23 -0.04 -0.02 -0.44 -0.04 0.95 0.42 2r30A1 GLY 137 H -0.01 0.24 0.06 -0.55 8.43 8.17 2r30A1 GLY 137 HA2 -0.01 -0.03 0.02 -0.51 4.01 3.48 2r30A1 GLY 137 HA3 0.13 0.27 0.62 -0.51 4.01 4.51 2r30A1 GLY 138 H 0.20 0.60 0.26 -0.55 8.43 8.94 2r30A1 GLY 138 HA2 0.10 -0.00 0.37 -0.51 4.01 3.97 2r30A1 GLY 138 HA3 0.21 0.20 0.76 -0.51 4.01 4.67 2r30A1 THR 139 H -0.07 0.15 0.19 -0.55 8.28 8.01 2r30A1 THR 139 HA 0.13 0.19 0.88 -0.75 4.39 4.84 2r30A1 THR 139 HB -0.07 -0.01 0.18 -0.04 4.32 4.37 2r30A1 THR 139 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2r30A1 TYR 140 H 0.25 0.89 0.39 -0.55 8.29 9.28 2r30A1 TYR 140 HA 0.02 0.14 0.98 -0.75 4.56 4.94 2r30A1 TYR 140 HB2 0.05 0.03 0.04 -0.04 3.06 3.13 2r30A1 TYR 140 HB3 0.00 0.01 -0.15 -0.04 2.98 2.80 2r30A1 TYR 140 HD2 0.00 0.08 -0.33 -0.04 7.15 6.86 2r30A1 TYR 140 HE2 -0.03 0.04 -0.25 -0.04 6.85 6.56 2r30A1 GLU 141 H 0.05 0.18 0.16 -0.55 8.60 8.44 2r30A1 GLU 141 HA 0.10 0.36 1.13 -0.75 4.29 5.12 2r30A1 GLU 141 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 2r30A1 GLU 141 HB3 0.01 -0.01 0.21 -0.04 1.99 2.15 2r30A1 GLU 141 HG2 -0.16 0.03 -0.22 -0.04 2.34 1.94 2r30A1 GLU 141 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 2r30A1 LEU 142 H 0.16 0.44 0.30 -0.55 8.37 8.72 2r30A1 LEU 142 HA -0.18 0.17 0.86 -0.75 4.35 4.44 2r30A1 LEU 142 HB2 -0.18 0.03 -0.03 -0.04 1.64 1.42 2r30A1 LEU 142 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.50 2r30A1 LEU 142 HG 0.09 -0.10 -0.47 -0.04 1.64 1.13 2r30A1 LEU 142 HD13 -0.24 0.00 -0.11 -0.04 0.93 0.54 2r30A1 LEU 142 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.65 2r30A1 HIS 143 H -0.05 0.17 0.16 -0.55 8.41 8.15 2r30A1 HIS 143 HA 0.06 0.13 0.93 -0.75 4.63 5.00 2r30A1 HIS 143 HB2 0.02 0.03 0.01 -0.04 3.26 3.29 2r30A1 HIS 143 HB3 0.03 -0.00 0.09 -0.04 3.20 3.27 2r30A1 HIS 143 HD2 0.03 0.01 -0.03 -0.04 6.97 6.94 2r30A1 HIS 143 HE1 0.04 -0.02 -0.08 -0.04 7.75 7.65 2r30A1 VAL 144 H 0.15 0.08 0.05 -0.55 8.24 7.96 2r30A1 VAL 144 HA 0.05 0.26 0.15 -0.75 4.13 3.83 2r30A1 VAL 144 HB 0.05 -0.04 0.08 -0.04 2.12 2.17 2r30A1 VAL 144 HG13 0.02 0.02 -0.05 -0.04 0.97 0.93 2r30A1 VAL 144 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.76 2r30A1 GLY 145 H 0.01 0.74 0.33 -0.55 8.43 8.96 2r30A1 GLY 145 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 2r30A1 GLY 145 HA3 0.01 0.09 0.64 -0.51 4.01 4.24 2r30A1 ASP 146 H 0.01 0.48 -0.29 -0.55 8.40 8.06 2r30A1 ASP 146 HA -0.00 -0.02 0.49 -0.75 4.63 4.35 2r30A1 ASP 146 HB2 -0.04 0.20 0.20 -0.04 2.71 3.03 2r30A1 ASP 146 HB3 -0.06 0.01 -0.00 -0.04 2.70 2.61 2r30A1 THR 147 H -0.02 0.06 0.28 -0.55 8.28 8.06 2r30A1 THR 147 HA -0.01 0.37 1.16 -0.75 4.39 5.16 2r30A1 THR 147 HB 0.02 0.04 0.16 -0.04 4.32 4.50 2r30A1 THR 147 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2r30A1 ILE 148 H 0.08 0.42 0.34 -0.55 8.25 8.54 2r30A1 ILE 148 HA -0.09 0.39 0.95 -0.75 4.18 4.68 2r30A1 ILE 148 HB 0.12 -0.06 -0.01 -0.04 1.89 1.90 2r30A1 ILE 148 HG12 -0.11 -0.04 -0.54 -0.04 1.49 0.76 2r30A1 ILE 148 HG13 -0.19 -0.04 -0.15 -0.04 1.21 0.80 2r30A1 ILE 148 HG23 -0.60 0.01 -0.20 -0.04 0.93 0.09 2r30A1 ILE 148 HD13 -0.28 0.02 0.18 -0.04 0.88 0.77 2r30A1 ASP 149 H -0.12 0.48 0.31 -0.55 8.40 8.52 2r30A1 ASP 149 HA 0.18 0.33 1.05 -0.75 4.63 5.44 2r30A1 ASP 149 HB2 0.06 -0.06 -0.32 -0.04 2.71 2.35 2r30A1 ASP 149 HB3 0.11 -0.03 -0.06 -0.04 2.70 2.69 2r30A1 LEU 150 H 0.16 0.36 0.21 -0.55 8.37 8.55 2r30A1 LEU 150 HA -0.38 0.26 0.96 -0.75 4.35 4.43 2r30A1 LEU 150 HB2 -0.25 -0.00 0.02 -0.04 1.64 1.37 2r30A1 LEU 150 HB3 -0.28 -0.01 0.08 -0.04 1.64 1.38 2r30A1 LEU 150 HG -0.78 -0.04 -0.21 -0.04 1.64 0.56 2r30A1 LEU 150 HD13 -0.33 0.03 -0.22 -0.04 0.93 0.36 2r30A1 LEU 150 HD23 -0.02 -0.00 -0.19 -0.04 0.89 0.64 2r30A1 ILE 151 H -0.52 0.34 0.12 -0.55 8.25 7.64 2r30A1 ILE 151 HA -0.55 0.15 0.85 -0.75 4.18 3.88 2r30A1 ILE 151 HB -0.08 -0.01 0.14 -0.04 1.89 1.90 2r30A1 ILE 151 HG12 -0.06 -0.13 -0.79 -0.04 1.49 0.47 2r30A1 ILE 151 HG13 0.26 -0.00 -0.20 -0.04 1.21 1.22 2r30A1 ILE 151 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 2r30A1 ILE 151 HD13 -0.08 0.02 -0.15 -0.04 0.88 0.63 2r30A1 PHE 152 H -0.84 0.16 0.10 -0.55 8.34 7.21 2r30A1 PHE 152 HA -0.31 0.06 0.70 -0.75 4.62 4.32 2r30A1 PHE 152 HB2 -0.29 0.25 0.07 -0.04 3.15 3.14 2r30A1 PHE 152 HB3 -0.36 -0.07 0.05 -0.04 3.06 2.64 2r30A1 PHE 152 HD2 -0.36 0.01 -0.04 -0.04 7.28 6.85 2r30A1 PHE 152 HE2 -0.84 0.00 -0.10 -0.04 7.38 6.41 2r30A1 PHE 152 HZ -2.71 0.02 -0.12 -0.04 7.32 4.47 2r30A1 ASN 153 H -0.19 0.35 0.34 -0.55 8.53 8.48 2r30A1 ASN 153 HA -0.08 0.04 0.34 -0.75 4.76 4.31 2r30A1 ASN 153 HB2 -0.18 -0.09 0.32 -0.04 2.88 2.89 2r30A1 ASN 153 HB3 -0.06 -0.01 0.01 -0.04 2.79 2.68 2r30A1 ASN 153 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.82 2r30A1 ASN 153 HD22 -0.02 0.40 -0.06 -0.04 7.74 8.02 2r30A1 SER 154 H -0.20 0.05 0.02 -0.55 8.46 7.78 2r30A1 SER 154 HA -0.06 0.23 0.78 -0.75 4.49 4.68 2r30A1 SER 154 HB2 0.08 0.07 0.06 -0.04 3.95 4.12 2r30A1 SER 154 HB3 -0.27 0.06 -0.03 -0.04 3.93 3.65 2r30A1 GLU 155 H -0.22 0.15 0.12 -0.55 8.60 8.10 2r30A1 GLU 155 HA -0.14 0.22 0.78 -0.75 4.29 4.39 2r30A1 GLU 155 HB2 -0.39 -0.02 0.13 -0.04 2.09 1.76 2r30A1 GLU 155 HB3 -0.16 0.02 0.07 -0.04 1.99 1.88 2r30A1 GLU 155 HG2 -0.08 0.02 -0.04 -0.04 2.34 2.21 2r30A1 GLU 155 HG3 -0.05 0.01 0.02 -0.04 2.34 2.29 2r30A1 HIS 156 H -0.23 0.04 -0.02 -0.55 8.41 7.65 2r30A1 HIS 156 HA -0.06 0.23 0.44 -0.75 4.63 4.48 2r30A1 HIS 156 HB2 0.15 -0.01 0.03 -0.04 3.26 3.39 2r30A1 HIS 156 HB3 0.09 0.04 0.13 -0.04 3.20 3.42 2r30A1 HIS 156 HD2 0.01 0.07 -0.10 -0.04 6.97 6.89 2r30A1 HIS 156 HE1 0.04 0.04 0.01 -0.04 7.75 7.79 2r30A1 GLN 157 H -0.30 0.18 -0.86 -0.55 8.47 6.94 2r30A1 GLN 157 HA -0.82 0.15 0.53 -0.75 4.36 3.47 2r30A1 GLN 157 HB2 -0.46 0.09 -0.07 -0.04 2.15 1.67 2r30A1 GLN 157 HB3 -0.62 0.04 0.03 -0.04 2.02 1.43 2r30A1 GLN 157 HG2 -1.59 0.11 -0.09 -0.04 2.40 0.79 2r30A1 GLN 157 HG3 -0.51 -0.20 -0.06 -0.04 2.39 1.58 2r30A1 GLN 157 HE21 -0.07 0.66 -0.02 -0.04 6.97 7.50 2r30A1 GLN 157 HE22 -0.01 0.04 -0.25 -0.04 7.69 7.44 2r30A1 VAL 158 H -0.20 0.22 -0.31 -0.55 8.24 7.40 2r30A1 VAL 158 HA -0.06 0.14 0.64 -0.75 4.13 4.09 2r30A1 VAL 158 HB -0.62 -0.00 -0.10 -0.04 2.12 1.36 2r30A1 VAL 158 HG13 -0.45 0.01 -0.36 -0.04 0.97 0.13 2r30A1 VAL 158 HG23 -0.21 0.02 -0.28 -0.04 0.95 0.43 2r30A1 LEU 159 H -0.03 0.73 0.09 -0.55 8.37 8.62 2r30A1 LEU 159 HA -0.00 0.08 0.89 -0.75 4.35 4.57 2r30A1 LEU 159 HB2 0.03 0.19 0.11 -0.04 1.64 1.93 2r30A1 LEU 159 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 2r30A1 LEU 159 HG 0.02 0.01 -0.27 -0.04 1.64 1.36 2r30A1 LEU 159 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2r30A1 LEU 159 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2r30A1 LYS 160 H 0.01 0.27 0.13 -0.55 8.42 8.27 2r30A1 LYS 160 HA 0.10 0.13 0.44 -0.75 4.32 4.24 2r30A1 LYS 160 HB2 0.06 0.01 0.10 -0.04 1.87 2.01 2r30A1 LYS 160 HB3 0.16 0.01 0.15 -0.04 1.79 2.07 2r30A1 LYS 160 HG2 -0.12 -0.02 -0.09 -0.04 1.46 1.19 2r30A1 LYS 160 HG3 -0.04 0.10 0.04 -0.04 1.46 1.53 2r30A1 LYS 160 HD2 0.08 -0.01 0.03 -0.04 1.69 1.76 2r30A1 LYS 160 HD3 0.26 -0.01 0.03 -0.04 1.68 1.92 2r30A1 LYS 160 HE2 -0.40 -0.02 -0.00 -0.04 2.99 2.52 2r30A1 LYS 160 HE3 -0.18 0.13 0.07 -0.04 2.99 2.98 2r30A1 ASN 161 H 0.04 0.05 -0.16 -0.55 8.53 7.91 2r30A1 ASN 161 HA 0.03 0.18 0.56 -0.75 4.76 4.78 2r30A1 ASN 161 HB2 0.03 -0.09 0.10 -0.04 2.88 2.88 2r30A1 ASN 161 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 2r30A1 ASN 161 HD21 0.00 -0.01 0.09 -0.04 7.03 7.07 2r30A1 ASN 161 HD22 0.02 0.02 0.22 -0.04 7.74 7.96 2r30A1 ASN 162 H 0.09 0.08 -0.78 -0.55 8.53 7.38 2r30A1 ASN 162 HA 0.15 0.16 0.63 -0.75 4.76 4.94 2r30A1 ASN 162 HB2 0.07 0.07 -0.30 -0.04 2.88 2.68 2r30A1 ASN 162 HB3 0.07 -0.05 -0.09 -0.04 2.79 2.68 2r30A1 ASN 162 HD21 0.12 -0.04 0.02 -0.04 7.03 7.09 2r30A1 ASN 162 HD22 0.10 0.08 0.06 -0.04 7.74 7.94 2r30A1 THR 163 H 0.21 0.15 0.21 -0.55 8.28 8.30 2r30A1 THR 163 HA 0.08 0.32 1.04 -0.75 4.39 5.07 2r30A1 THR 163 HB 0.09 -0.09 0.00 -0.04 4.32 4.29 2r30A1 THR 163 HG23 0.06 0.03 0.07 -0.04 1.22 1.34 2r30A1 TYR 164 H 0.04 0.51 0.34 -0.55 8.29 8.63 2r30A1 TYR 164 HA 0.72 0.08 0.65 -0.75 4.56 5.25 2r30A1 TYR 164 HB2 -0.02 0.20 -0.08 -0.04 3.06 3.12 2r30A1 TYR 164 HB3 0.09 0.08 -0.36 -0.04 2.98 2.75 2r30A1 TYR 164 HD2 0.09 0.00 -0.50 -0.04 7.15 6.70 2r30A1 TYR 164 HE2 0.20 0.02 -0.17 -0.04 6.85 6.86 2r30A1 TRP 165 H 0.16 0.61 0.32 -0.55 7.97 8.51 2r30A1 TRP 165 HA -0.01 0.03 0.64 -0.75 4.62 4.53 2r30A1 TRP 165 HB2 -0.03 0.10 0.13 -0.04 3.23 3.38 2r30A1 TRP 165 HB3 0.07 0.05 -0.15 -0.04 3.23 3.16 2r30A1 TRP 165 HD1 0.46 -0.03 -0.14 -0.04 7.22 7.47 2r30A1 TRP 165 HE1 0.29 0.16 0.12 -0.04 10.20 10.72 2r30A1 TRP 165 HE3 -0.03 0.21 -0.07 -0.04 7.59 7.66 2r30A1 TRP 165 HZ2 0.36 0.20 -0.15 -0.04 7.44 7.80 2r30A1 TRP 165 HZ3 0.11 0.00 -0.33 -0.04 7.13 6.88 2r30A1 TRP 165 HH2 0.20 -0.04 -0.19 -0.04 7.19 7.13 2r30A1 GLY 166 H 0.08 0.87 0.49 -0.55 8.43 9.32 2r30A1 GLY 166 HA2 -0.23 0.04 1.00 -0.51 4.01 4.31 2r30A1 GLY 166 HA3 -0.38 0.05 0.30 -0.51 4.01 3.47 2r30A1 ILE 167 H 0.24 0.65 0.42 -0.55 8.25 9.00 2r30A1 ILE 167 HA 0.41 0.34 1.14 -0.75 4.18 5.31 2r30A1 ILE 167 HB 0.60 -0.04 -0.35 -0.04 1.89 2.06 2r30A1 ILE 167 HG12 0.43 -0.00 -0.13 -0.04 1.49 1.75 2r30A1 ILE 167 HG13 0.31 0.08 -0.08 -0.04 1.21 1.49 2r30A1 ILE 167 HG23 0.22 -0.02 -0.19 -0.04 0.93 0.90 2r30A1 ILE 167 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 2r30A1 ILE 168 H 0.36 0.57 0.32 -0.55 8.25 8.94 2r30A1 ILE 168 HA 0.20 0.29 1.09 -0.75 4.18 5.01 2r30A1 ILE 168 HB 0.19 0.02 -0.07 -0.04 1.89 1.99 2r30A1 ILE 168 HG12 0.06 0.00 -0.40 -0.04 1.49 1.12 2r30A1 ILE 168 HG13 0.08 0.04 0.03 -0.04 1.21 1.31 2r30A1 ILE 168 HG23 0.20 -0.02 0.07 -0.04 0.93 1.14 2r30A1 ILE 168 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 2r30A1 LEU 169 H 0.09 0.63 0.34 -0.55 8.37 8.88 2r30A1 LEU 169 HA -0.57 0.08 0.76 -0.75 4.35 3.87 2r30A1 LEU 169 HB2 -0.05 0.01 0.17 -0.04 1.64 1.73 2r30A1 LEU 169 HB3 -0.08 -0.07 0.17 -0.04 1.64 1.61 2r30A1 LEU 169 HG -0.65 0.03 -0.05 -0.04 1.64 0.92 2r30A1 LEU 169 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 2r30A1 LEU 169 HD23 -0.30 0.08 -0.05 -0.04 0.89 0.58 2r30A1 LEU 170 H -0.19 1.13 0.56 -0.55 8.37 9.32 2r30A1 LEU 170 HA -0.03 0.16 0.89 -0.75 4.35 4.61 2r30A1 LEU 170 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 2r30A1 LEU 170 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 2r30A1 LEU 170 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 2r30A1 LEU 170 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.78 2r30A1 LEU 170 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2r30A1 ALA 171 H -0.15 0.19 0.28 -0.55 8.40 8.17 2r30A1 ALA 171 HA -0.05 0.16 0.53 -0.75 4.34 4.22 2r30A1 ALA 171 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.32 2r30A1 ASN 172 H -0.02 0.19 0.07 -0.55 8.53 8.23 2r30A1 ASN 172 HA -0.01 0.19 0.50 -0.75 4.76 4.69 2r30A1 ASN 172 HB2 -0.00 0.00 0.08 -0.04 2.88 2.93 2r30A1 ASN 172 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 2r30A1 ASN 172 HD21 -0.02 0.06 -0.16 -0.04 7.03 6.86 2r30A1 ASN 172 HD22 -0.02 -0.05 -0.10 -0.04 7.74 7.53