============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 7 0.840 63.352 22.454 165.403 -99.200 -91.000 HIS 13 0.900 55.927 28.227 159.657 -99.200 -91.000 TRP 16 1.040 56.698 27.997 155.570 -99.200 -91.000 TRP6 16 1.020 58.088 29.170 157.068 -99.200 -91.000 PHE 28 1.000 57.619 12.136 148.917 -99.200 -91.000 PHE 69 1.000 71.521 22.703 159.534 -99.200 -91.000 TYR 87 0.840 84.832 11.538 152.278 -99.200 -91.000 TYR 93 0.840 99.429 11.365 152.066 -99.200 -91.000 TYR 111 0.840 77.576 20.079 139.915 -99.200 -91.000 PHE 119 1.000 85.016 23.504 153.827 -99.200 -91.000 TYR 127 0.840 93.863 18.804 151.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dioG1 SER 37 HA 0.01 -0.10 0.24 -0.75 4.49 3.89 1dioG1 SER 37 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.91 1dioG1 SER 37 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.91 1dioG1 ALA 38 H 0.09 0.18 0.13 -0.55 8.40 8.24 1dioG1 ALA 38 HA 0.25 0.17 0.84 -0.75 4.34 4.85 1dioG1 ALA 38 HB3 0.31 0.03 -0.05 -0.04 1.41 1.66 1dioG1 ARG 39 H 0.17 0.20 0.13 -0.55 8.46 8.41 1dioG1 ARG 39 HA 0.08 0.27 0.78 -0.75 4.34 4.72 1dioG1 ARG 39 HB2 0.10 0.04 -0.05 -0.04 1.90 1.95 1dioG1 ARG 39 HB3 0.07 -0.13 -0.04 -0.04 1.80 1.65 1dioG1 ARG 39 HG2 0.05 0.01 0.06 -0.04 1.67 1.75 1dioG1 ARG 39 HG3 0.07 0.14 -0.17 -0.04 1.67 1.66 1dioG1 ARG 39 HD2 0.05 0.04 -0.09 -0.04 3.22 3.18 1dioG1 ARG 39 HD3 0.07 0.01 -0.12 -0.04 3.22 3.14 1dioG1 VAL 40 H 0.05 0.26 0.12 -0.55 8.24 8.12 1dioG1 VAL 40 HA 0.07 0.03 0.10 -0.75 4.13 3.57 1dioG1 VAL 40 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1dioG1 VAL 40 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 1dioG1 VAL 40 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 1dioG1 SER 41 H 0.06 0.05 -0.21 -0.55 8.46 7.80 1dioG1 SER 41 HA 0.03 0.14 0.48 -0.75 4.49 4.39 1dioG1 SER 41 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1dioG1 SER 41 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 1dioG1 ASP 42 H 0.11 0.83 -0.22 -0.55 8.40 8.57 1dioG1 ASP 42 HA -0.07 0.17 0.76 -0.75 4.63 4.73 1dioG1 ASP 42 HB2 0.20 0.02 0.04 -0.04 2.71 2.93 1dioG1 ASP 42 HB3 0.20 -0.03 0.05 -0.04 2.70 2.88 1dioG1 TYR 43 H 0.15 0.43 -0.15 -0.55 8.29 8.17 1dioG1 TYR 43 HA -0.03 -0.12 0.64 -0.75 4.56 4.30 1dioG1 TYR 43 HB2 0.03 -0.07 0.00 -0.04 3.06 2.98 1dioG1 TYR 43 HB3 0.01 0.20 0.15 -0.04 2.98 3.29 1dioG1 TYR 43 HD2 0.01 0.02 -0.13 -0.04 7.15 7.01 1dioG1 TYR 43 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1dioG1 PRO 44 HA -1.21 0.02 0.43 -0.51 4.44 3.17 1dioG1 PRO 44 HB2 -0.40 -0.14 0.01 -0.04 2.28 1.71 1dioG1 PRO 44 HB3 -1.00 0.09 0.09 -0.04 2.02 1.15 1dioG1 PRO 44 HG2 -0.24 -0.01 0.10 -0.04 2.03 1.85 1dioG1 PRO 44 HG3 -0.29 0.09 0.08 -0.04 2.03 1.87 1dioG1 PRO 44 HD2 -0.22 0.00 0.19 -0.04 3.68 3.61 1dioG1 PRO 44 HD3 -0.14 0.25 0.51 -0.04 3.65 4.22 1dioG1 LEU 45 H -0.20 0.14 0.14 -0.55 8.37 7.90 1dioG1 LEU 45 HA -0.18 0.29 0.33 -0.75 4.35 4.03 1dioG1 LEU 45 HB2 -0.04 -0.05 -0.07 -0.04 1.64 1.45 1dioG1 LEU 45 HB3 -0.01 0.11 -0.05 -0.04 1.64 1.65 1dioG1 LEU 45 HG 0.08 -0.06 0.02 -0.04 1.64 1.63 1dioG1 LEU 45 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 1dioG1 LEU 45 HD23 0.13 0.06 -0.05 -0.04 0.89 0.98 1dioG1 ALA 46 H -0.17 0.04 -0.33 -0.55 8.40 7.39 1dioG1 ALA 46 HA -0.08 0.13 0.66 -0.75 4.34 4.29 1dioG1 ALA 46 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.29 1dioG1 ASN 47 H -0.19 0.13 -0.10 -0.55 8.53 7.83 1dioG1 ASN 47 HA -0.11 0.16 0.84 -0.75 4.76 4.88 1dioG1 ASN 47 HB2 -0.16 0.10 0.12 -0.04 2.88 2.89 1dioG1 ASN 47 HB3 -0.12 0.02 0.07 -0.04 2.79 2.73 1dioG1 ASN 47 HD21 -0.08 -0.02 -0.07 -0.04 7.03 6.83 1dioG1 ASN 47 HD22 -0.08 0.09 -0.00 -0.04 7.74 7.71 1dioG1 LYS 48 H -0.28 0.38 -0.06 -0.55 8.42 7.91 1dioG1 LYS 48 HA -0.31 0.15 0.45 -0.75 4.32 3.85 1dioG1 LYS 48 HB2 -0.61 0.13 -0.14 -0.04 1.87 1.22 1dioG1 LYS 48 HB3 -0.75 -0.03 -0.07 -0.04 1.79 0.90 1dioG1 LYS 48 HG2 -0.24 -0.08 -0.26 -0.04 1.46 0.84 1dioG1 LYS 48 HG3 -0.23 0.07 -0.57 -0.04 1.46 0.68 1dioG1 LYS 48 HD2 -0.24 -0.02 -0.07 -0.04 1.69 1.31 1dioG1 LYS 48 HD3 -0.17 -0.08 -0.20 -0.04 1.68 1.19 1dioG1 LYS 48 HE2 -0.11 0.11 -0.01 -0.04 2.99 2.93 1dioG1 LYS 48 HE3 -0.09 -0.10 -0.05 -0.04 2.99 2.71 1dioG1 HIS 49 H -0.34 0.29 -0.18 -0.55 8.41 7.64 1dioG1 HIS 49 HA -0.50 0.12 0.75 -0.75 4.63 4.25 1dioG1 HIS 49 HB2 -0.91 0.02 0.13 -0.04 3.26 2.46 1dioG1 HIS 49 HB3 -2.35 -0.11 0.22 -0.04 3.20 0.92 1dioG1 HIS 49 HD2 -0.91 -0.00 -0.00 -0.04 6.97 6.00 1dioG1 HIS 49 HE1 -0.11 -0.02 0.00 -0.04 7.75 7.58 1dioG1 PRO 50 HA -0.01 0.10 0.68 -0.51 4.44 4.69 1dioG1 PRO 50 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.24 1dioG1 PRO 50 HB3 -0.03 0.04 0.19 -0.04 2.02 2.18 1dioG1 PRO 50 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 1dioG1 PRO 50 HG3 -0.08 0.35 -0.05 -0.04 2.03 2.21 1dioG1 PRO 50 HD2 -0.09 0.10 -0.04 -0.04 3.68 3.61 1dioG1 PRO 50 HD3 -0.17 0.09 -0.47 -0.04 3.65 3.06 1dioG1 GLU 51 H 0.04 0.00 -0.12 -0.55 8.60 7.98 1dioG1 GLU 51 HA 0.10 0.05 0.46 -0.75 4.29 4.15 1dioG1 GLU 51 HB2 0.26 0.06 -0.13 -0.04 2.09 2.24 1dioG1 GLU 51 HB3 0.11 0.01 0.08 -0.04 1.99 2.15 1dioG1 GLU 51 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 1dioG1 GLU 51 HG3 0.04 0.00 0.08 -0.04 2.34 2.42 1dioG1 TRP 52 H 0.29 0.38 -0.52 -0.55 7.97 7.57 1dioG1 TRP 52 HA -0.01 0.08 0.59 -0.75 4.62 4.53 1dioG1 TRP 52 HB2 0.03 0.23 0.06 -0.04 3.23 3.52 1dioG1 TRP 52 HB3 -0.01 -0.09 0.05 -0.04 3.23 3.14 1dioG1 TRP 52 HD1 -0.02 -0.11 -0.25 -0.04 7.22 6.81 1dioG1 TRP 52 HE1 -0.16 -0.01 -0.01 -0.04 10.20 9.98 1dioG1 TRP 52 HE3 -0.04 -0.06 -0.01 -0.04 7.59 7.44 1dioG1 TRP 52 HZ2 -0.58 -0.01 0.00 -0.04 7.44 6.82 1dioG1 TRP 52 HZ3 -0.05 -0.08 -0.06 -0.04 7.13 6.90 1dioG1 TRP 52 HH2 -0.26 0.03 0.02 -0.04 7.19 6.94 1dioG1 VAL 53 H 0.16 0.57 -0.28 -0.55 8.24 8.14 1dioG1 VAL 53 HA 0.11 0.07 0.90 -0.75 4.13 4.46 1dioG1 VAL 53 HB 0.07 0.04 0.20 -0.04 2.12 2.39 1dioG1 VAL 53 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1dioG1 VAL 53 HG23 0.09 0.00 -0.05 -0.04 0.95 0.94 1dioG1 LYS 54 H 0.06 0.16 0.26 -0.55 8.42 8.34 1dioG1 LYS 54 HA 0.08 0.31 0.98 -0.75 4.32 4.94 1dioG1 LYS 54 HB2 0.04 -0.06 -0.00 -0.04 1.87 1.80 1dioG1 LYS 54 HB3 0.04 0.02 0.02 -0.04 1.79 1.83 1dioG1 LYS 54 HG2 0.04 0.00 -0.18 -0.04 1.46 1.29 1dioG1 LYS 54 HG3 0.06 0.08 -0.49 -0.04 1.46 1.07 1dioG1 LYS 54 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1dioG1 LYS 54 HD3 0.04 0.04 -0.10 -0.04 1.68 1.61 1dioG1 LYS 54 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 1dioG1 LYS 54 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1dioG1 THR 55 H 0.10 0.54 0.27 -0.55 8.28 8.63 1dioG1 THR 55 HA 0.06 0.25 0.94 -0.75 4.39 4.88 1dioG1 THR 55 HB 0.11 0.14 0.40 -0.04 4.32 4.93 1dioG1 THR 55 HG23 0.27 0.02 -0.11 -0.04 1.22 1.35 1dioG1 ALA 56 H 0.04 0.38 0.24 -0.55 8.40 8.52 1dioG1 ALA 56 HA 0.02 0.05 0.48 -0.75 4.34 4.14 1dioG1 ALA 56 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1dioG1 THR 57 H 0.05 0.06 -0.32 -0.55 8.28 7.53 1dioG1 THR 57 HA 0.02 0.20 0.75 -0.75 4.39 4.60 1dioG1 THR 57 HB 0.02 0.03 0.14 -0.04 4.32 4.47 1dioG1 THR 57 HG23 0.04 0.01 -0.12 -0.04 1.22 1.10 1dioG1 ASN 58 H 0.03 0.37 -0.40 -0.55 8.53 7.98 1dioG1 ASN 58 HA 0.03 0.11 0.29 -0.75 4.76 4.43 1dioG1 ASN 58 HB2 0.01 0.00 -0.05 -0.04 2.88 2.80 1dioG1 ASN 58 HB3 0.01 0.08 -0.02 -0.04 2.79 2.82 1dioG1 ASN 58 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1dioG1 ASN 58 HD22 0.00 0.00 0.05 -0.04 7.74 7.76 1dioG1 LYS 59 H 0.06 -0.07 -0.24 -0.55 8.42 7.61 1dioG1 LYS 59 HA -0.03 0.25 0.94 -0.75 4.32 4.72 1dioG1 LYS 59 HB2 0.10 -0.04 -0.14 -0.04 1.87 1.76 1dioG1 LYS 59 HB3 -0.24 0.01 0.05 -0.04 1.79 1.57 1dioG1 LYS 59 HG2 0.02 0.05 -0.21 -0.04 1.46 1.28 1dioG1 LYS 59 HG3 0.11 -0.02 -0.01 -0.04 1.46 1.49 1dioG1 LYS 59 HD2 -0.03 0.01 0.02 -0.04 1.69 1.64 1dioG1 LYS 59 HD3 -0.21 -0.03 0.00 -0.04 1.68 1.39 1dioG1 LYS 59 HE2 -0.06 0.11 -0.06 -0.04 2.99 2.94 1dioG1 LYS 59 HE3 -0.08 0.07 0.02 -0.04 2.99 2.96 1dioG1 THR 60 H -0.05 0.15 0.16 -0.55 8.28 7.99 1dioG1 THR 60 HA 0.07 0.34 0.84 -0.75 4.39 4.88 1dioG1 THR 60 HB -0.02 -0.00 0.08 -0.04 4.32 4.33 1dioG1 THR 60 HG23 0.02 -0.06 -0.12 -0.04 1.22 1.03 1dioG1 LEU 61 H 0.09 0.37 0.16 -0.55 8.37 8.44 1dioG1 LEU 61 HA 0.26 0.07 0.28 -0.75 4.35 4.21 1dioG1 LEU 61 HB2 0.06 0.01 0.15 -0.04 1.64 1.81 1dioG1 LEU 61 HB3 0.06 0.03 -0.00 -0.04 1.64 1.69 1dioG1 LEU 61 HG 0.07 0.07 0.06 -0.04 1.64 1.79 1dioG1 LEU 61 HD13 0.01 0.00 0.06 -0.04 0.93 0.97 1dioG1 LEU 61 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1dioG1 ASP 62 H 0.04 0.10 -0.24 -0.55 8.40 7.75 1dioG1 ASP 62 HA 0.03 0.14 0.38 -0.75 4.63 4.42 1dioG1 ASP 62 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.67 1dioG1 ASP 62 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1dioG1 ASP 63 H -0.06 0.53 -0.48 -0.55 8.40 7.84 1dioG1 ASP 63 HA -0.14 0.07 0.66 -0.75 4.63 4.47 1dioG1 ASP 63 HB2 -0.42 0.22 0.06 -0.04 2.71 2.53 1dioG1 ASP 63 HB3 -0.39 -0.01 0.07 -0.04 2.70 2.33 1dioG1 PHE 64 H 0.10 0.58 -0.27 -0.55 8.34 8.20 1dioG1 PHE 64 HA -0.00 0.13 0.96 -0.75 4.62 4.95 1dioG1 PHE 64 HB2 -0.00 0.11 0.17 -0.04 3.15 3.38 1dioG1 PHE 64 HB3 -0.00 -0.04 0.01 -0.04 3.06 2.99 1dioG1 PHE 64 HD2 -0.00 0.04 -0.12 -0.04 7.28 7.16 1dioG1 PHE 64 HE2 0.00 -0.03 -0.25 -0.04 7.38 7.06 1dioG1 PHE 64 HZ -0.00 0.04 -0.42 -0.04 7.32 6.90 1dioG1 THR 65 H 0.02 0.27 -0.10 -0.55 8.28 7.92 1dioG1 THR 65 HA 0.05 0.28 0.86 -0.75 4.39 4.82 1dioG1 THR 65 HB 0.01 -0.07 0.12 -0.04 4.32 4.34 1dioG1 THR 65 HG23 0.00 0.05 -0.22 -0.04 1.22 1.01 1dioG1 LEU 66 H 0.02 0.21 0.12 -0.55 8.37 8.17 1dioG1 LEU 66 HA 0.03 0.14 0.46 -0.75 4.35 4.22 1dioG1 LEU 66 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 1dioG1 LEU 66 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1dioG1 LEU 66 HG 0.01 0.02 0.00 -0.04 1.64 1.64 1dioG1 LEU 66 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1dioG1 LEU 66 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1dioG1 GLU 67 H 0.01 0.12 -0.02 -0.55 8.60 8.16 1dioG1 GLU 67 HA 0.00 0.10 0.56 -0.75 4.29 4.20 1dioG1 GLU 67 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 1dioG1 GLU 67 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1dioG1 GLU 67 HG2 0.00 -0.03 0.07 -0.04 2.34 2.35 1dioG1 GLU 67 HG3 -0.00 0.06 0.04 -0.04 2.34 2.41 1dioG1 ASN 68 H -0.00 0.07 -0.22 -0.55 8.53 7.82 1dioG1 ASN 68 HA -0.02 0.01 0.16 -0.75 4.76 4.17 1dioG1 ASN 68 HB2 -0.04 -0.07 0.08 -0.04 2.88 2.82 1dioG1 ASN 68 HB3 -0.07 0.02 0.02 -0.04 2.79 2.72 1dioG1 ASN 68 HD21 -0.04 0.05 0.01 -0.04 7.03 7.01 1dioG1 ASN 68 HD22 -0.03 -0.13 0.02 -0.04 7.74 7.56 1dioG1 VAL 69 H 0.03 0.51 -0.37 -0.55 8.24 7.86 1dioG1 VAL 69 HA 0.05 0.13 0.77 -0.75 4.13 4.31 1dioG1 VAL 69 HB 0.04 0.09 0.18 -0.04 2.12 2.40 1dioG1 VAL 69 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 1dioG1 VAL 69 HG23 0.12 -0.02 -0.07 -0.04 0.95 0.93 1dioG1 LEU 70 H 0.01 0.56 0.11 -0.55 8.37 8.52 1dioG1 LEU 70 HA 0.01 0.05 0.62 -0.75 4.35 4.28 1dioG1 LEU 70 HB2 0.01 -0.01 0.32 -0.04 1.64 1.91 1dioG1 LEU 70 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 1dioG1 LEU 70 HG 0.01 0.05 0.05 -0.04 1.64 1.71 1dioG1 LEU 70 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 1dioG1 LEU 70 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1dioG1 SER 71 H 0.00 0.57 0.12 -0.55 8.46 8.60 1dioG1 SER 71 HA 0.00 0.08 0.48 -0.75 4.49 4.30 1dioG1 SER 71 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.81 1dioG1 SER 71 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 1dioG1 ASN 72 H 0.01 0.23 -0.67 -0.55 8.53 7.54 1dioG1 ASN 72 HA 0.01 0.21 0.28 -0.75 4.76 4.51 1dioG1 ASN 72 HB2 0.00 0.21 -0.45 -0.04 2.88 2.60 1dioG1 ASN 72 HB3 0.01 -0.10 0.14 -0.04 2.79 2.79 1dioG1 ASN 72 HD21 0.01 -0.07 0.05 -0.04 7.03 6.98 1dioG1 ASN 72 HD22 0.01 0.03 -0.19 -0.04 7.74 7.54 1dioG1 LYS 73 H -0.01 0.07 -0.26 -0.55 8.42 7.67 1dioG1 LYS 73 HA -0.02 0.08 0.59 -0.75 4.32 4.22 1dioG1 LYS 73 HB2 -0.04 -0.06 0.14 -0.04 1.87 1.87 1dioG1 LYS 73 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 1dioG1 LYS 73 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1dioG1 LYS 73 HG3 -0.02 0.06 -0.12 -0.04 1.46 1.35 1dioG1 LYS 73 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1dioG1 LYS 73 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1dioG1 LYS 73 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.85 1dioG1 LYS 73 HE3 -0.03 -0.09 -0.05 -0.04 2.99 2.78 1dioG1 VAL 74 H -0.02 0.47 0.02 -0.55 8.24 8.16 1dioG1 VAL 74 HA -0.03 0.03 0.70 -0.75 4.13 4.08 1dioG1 VAL 74 HB -0.06 -0.03 -0.15 -0.04 2.12 1.85 1dioG1 VAL 74 HG13 0.27 -0.02 -0.18 -0.04 0.97 1.00 1dioG1 VAL 74 HG23 -0.54 0.04 -0.10 -0.04 0.95 0.31 1dioG1 THR 75 H 0.10 0.11 0.14 -0.55 8.28 8.08 1dioG1 THR 75 HA 0.06 0.30 0.90 -0.75 4.39 4.89 1dioG1 THR 75 HB 0.05 -0.14 0.00 -0.04 4.32 4.19 1dioG1 THR 75 HG23 0.03 -0.02 0.11 -0.04 1.22 1.30 1dioG1 ALA 76 H 0.04 0.23 0.16 -0.55 8.40 8.29 1dioG1 ALA 76 HA 0.03 0.10 0.50 -0.75 4.34 4.21 1dioG1 ALA 76 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1dioG1 GLN 77 H 0.04 0.05 -0.21 -0.55 8.47 7.81 1dioG1 GLN 77 HA 0.03 0.12 0.42 -0.75 4.36 4.17 1dioG1 GLN 77 HB2 0.04 -0.07 -0.02 -0.04 2.15 2.06 1dioG1 GLN 77 HB3 0.03 0.07 -0.14 -0.04 2.02 1.94 1dioG1 GLN 77 HG2 0.02 -0.00 0.01 -0.04 2.40 2.39 1dioG1 GLN 77 HG3 0.02 -0.01 0.01 -0.04 2.39 2.38 1dioG1 GLN 77 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 1dioG1 GLN 77 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1dioG1 ASP 78 H 0.10 0.08 -0.36 -0.55 8.40 7.67 1dioG1 ASP 78 HA 0.12 0.03 0.67 -0.75 4.63 4.70 1dioG1 ASP 78 HB2 0.32 0.26 0.17 -0.04 2.71 3.42 1dioG1 ASP 78 HB3 0.36 -0.03 -0.03 -0.04 2.70 2.97 1dioG1 MET 79 H 0.06 0.30 -0.17 -0.55 8.47 8.12 1dioG1 MET 79 HA -0.23 0.03 0.44 -0.75 4.52 4.01 1dioG1 MET 79 HB2 -0.11 0.06 0.24 -0.04 2.15 2.30 1dioG1 MET 79 HB3 -0.29 -0.03 0.06 -0.04 2.03 1.72 1dioG1 MET 79 HG2 -0.84 -0.03 -0.10 -0.04 2.63 1.62 1dioG1 MET 79 HG3 -0.01 0.11 0.01 -0.04 2.56 2.63 1dioG1 MET 79 HE3 -0.52 -0.00 -0.08 -0.04 2.10 1.45 1dioG1 ARG 80 H 0.00 0.35 0.11 -0.55 8.46 8.38 1dioG1 ARG 80 HA -0.04 0.10 0.79 -0.75 4.34 4.44 1dioG1 ARG 80 HB2 0.00 0.06 -0.26 -0.04 1.90 1.66 1dioG1 ARG 80 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 1dioG1 ARG 80 HG2 -0.01 0.06 0.05 -0.04 1.67 1.73 1dioG1 ARG 80 HG3 -0.03 -0.05 0.17 -0.04 1.67 1.72 1dioG1 ARG 80 HD2 -0.01 0.08 -0.14 -0.04 3.22 3.12 1dioG1 ARG 80 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.16 1dioG1 ILE 81 H -0.04 0.15 0.11 -0.55 8.25 7.92 1dioG1 ILE 81 HA -0.02 0.02 0.59 -0.75 4.18 4.02 1dioG1 ILE 81 HB -0.05 -0.00 0.10 -0.04 1.89 1.89 1dioG1 ILE 81 HG12 -0.05 0.12 -0.05 -0.04 1.49 1.47 1dioG1 ILE 81 HG13 -0.04 -0.06 0.12 -0.04 1.21 1.20 1dioG1 ILE 81 HG23 -0.05 0.01 0.00 -0.04 0.93 0.85 1dioG1 ILE 81 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 1dioG1 THR 82 H -0.00 0.11 0.29 -0.55 8.28 8.13 1dioG1 THR 82 HA 0.00 0.26 0.66 -0.75 4.39 4.56 1dioG1 THR 82 HB 0.01 -0.03 0.13 -0.04 4.32 4.38 1dioG1 THR 82 HG23 0.02 0.06 -0.11 -0.04 1.22 1.15 1dioG1 PRO 83 HA -0.01 0.07 0.51 -0.51 4.44 4.50 1dioG1 PRO 83 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1dioG1 PRO 83 HB3 0.00 0.30 0.19 -0.04 2.02 2.46 1dioG1 PRO 83 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 1dioG1 PRO 83 HG3 0.01 0.13 0.14 -0.04 2.03 2.27 1dioG1 PRO 83 HD2 0.00 0.09 0.28 -0.04 3.68 4.01 1dioG1 PRO 83 HD3 0.00 0.25 0.25 -0.04 3.65 4.11 1dioG1 GLU 84 H -0.00 0.15 -0.14 -0.55 8.60 8.06 1dioG1 GLU 84 HA -0.01 0.10 0.36 -0.75 4.29 3.99 1dioG1 GLU 84 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1dioG1 GLU 84 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 1dioG1 GLU 84 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 1dioG1 GLU 84 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1dioG1 THR 85 H 0.01 0.09 -0.14 -0.55 8.28 7.70 1dioG1 THR 85 HA 0.06 0.08 0.54 -0.75 4.39 4.31 1dioG1 THR 85 HB -0.02 0.08 0.17 -0.04 4.32 4.52 1dioG1 THR 85 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 1dioG1 LEU 86 H -0.03 0.47 -0.15 -0.55 8.37 8.12 1dioG1 LEU 86 HA -0.18 -0.05 0.29 -0.75 4.35 3.66 1dioG1 LEU 86 HB2 -0.04 0.09 0.12 -0.04 1.64 1.77 1dioG1 LEU 86 HB3 -0.04 0.14 0.04 -0.04 1.64 1.75 1dioG1 LEU 86 HG -0.13 -0.08 -0.04 -0.04 1.64 1.35 1dioG1 LEU 86 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.61 1dioG1 LEU 86 HD23 -0.29 -0.01 0.00 -0.04 0.89 0.55 1dioG1 ARG 87 H 0.01 0.46 -0.33 -0.55 8.46 8.05 1dioG1 ARG 87 HA 0.06 0.03 0.64 -0.75 4.34 4.32 1dioG1 ARG 87 HB2 0.01 0.10 0.13 -0.04 1.90 2.09 1dioG1 ARG 87 HB3 0.02 -0.06 0.08 -0.04 1.80 1.80 1dioG1 ARG 87 HG2 0.02 -0.07 0.02 -0.04 1.67 1.60 1dioG1 ARG 87 HG3 0.01 0.33 0.09 -0.04 1.67 2.06 1dioG1 ARG 87 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1dioG1 ARG 87 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1dioG1 LEU 88 H 0.04 0.61 0.05 -0.55 8.37 8.54 1dioG1 LEU 88 HA 0.10 0.05 0.56 -0.75 4.35 4.30 1dioG1 LEU 88 HB2 0.11 0.15 0.28 -0.04 1.64 2.14 1dioG1 LEU 88 HB3 0.18 -0.07 0.01 -0.04 1.64 1.72 1dioG1 LEU 88 HG 0.47 -0.06 -0.02 -0.04 1.64 1.99 1dioG1 LEU 88 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1dioG1 LEU 88 HD23 0.19 0.00 -0.04 -0.04 0.89 1.01 1dioG1 GLN 89 H 0.05 0.63 -0.10 -0.55 8.47 8.50 1dioG1 GLN 89 HA 0.16 -0.03 0.28 -0.75 4.36 4.02 1dioG1 GLN 89 HB2 -0.26 0.15 0.11 -0.04 2.15 2.10 1dioG1 GLN 89 HB3 -0.13 -0.05 -0.02 -0.04 2.02 1.79 1dioG1 GLN 89 HG2 -0.02 0.15 0.01 -0.04 2.40 2.50 1dioG1 GLN 89 HG3 -0.17 -0.01 -0.04 -0.04 2.39 2.13 1dioG1 GLN 89 HE21 0.10 -0.15 0.01 -0.04 6.97 6.89 1dioG1 GLN 89 HE22 0.03 0.04 -0.02 -0.04 7.69 7.69 1dioG1 ALA 90 H 0.20 0.50 -0.32 -0.55 8.40 8.23 1dioG1 ALA 90 HA 0.33 -0.05 0.38 -0.75 4.34 4.24 1dioG1 ALA 90 HB3 0.15 0.07 0.08 -0.04 1.41 1.67 1dioG1 SER 91 H 0.12 0.46 -0.36 -0.55 8.46 8.13 1dioG1 SER 91 HA 0.05 0.01 0.72 -0.75 4.49 4.52 1dioG1 SER 91 HB2 0.05 -0.04 0.18 -0.04 3.95 4.09 1dioG1 SER 91 HB3 0.06 0.17 0.18 -0.04 3.93 4.31 1dioG1 ILE 92 H 0.14 0.52 -0.11 -0.55 8.25 8.25 1dioG1 ILE 92 HA 0.08 -0.04 0.14 -0.75 4.18 3.62 1dioG1 ILE 92 HB 0.16 0.12 0.11 -0.04 1.89 2.24 1dioG1 ILE 92 HG12 0.16 -0.03 -0.44 -0.04 1.49 1.14 1dioG1 ILE 92 HG13 0.18 0.08 -0.23 -0.04 1.21 1.20 1dioG1 ILE 92 HG23 0.06 -0.04 -0.18 -0.04 0.93 0.73 1dioG1 ILE 92 HD13 0.25 -0.02 -0.23 -0.04 0.88 0.85 1dioG1 ALA 93 H 0.12 0.66 -0.10 -0.55 8.40 8.53 1dioG1 ALA 93 HA -0.03 0.00 0.15 -0.75 4.34 3.71 1dioG1 ALA 93 HB3 -0.07 0.03 0.01 -0.04 1.41 1.35 1dioG1 LYS 94 H 0.02 0.52 -0.30 -0.55 8.42 8.10 1dioG1 LYS 94 HA -0.02 -0.10 0.30 -0.75 4.32 3.75 1dioG1 LYS 94 HB2 0.02 0.34 0.30 -0.04 1.87 2.48 1dioG1 LYS 94 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 1dioG1 LYS 94 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1dioG1 LYS 94 HG3 -0.01 -0.12 0.05 -0.04 1.46 1.34 1dioG1 LYS 94 HD2 0.00 0.06 0.04 -0.04 1.69 1.76 1dioG1 LYS 94 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1dioG1 LYS 94 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 1dioG1 LYS 94 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1dioG1 ASP 95 H 0.02 0.67 -0.15 -0.55 8.40 8.40 1dioG1 ASP 95 HA 0.01 0.03 0.41 -0.75 4.63 4.32 1dioG1 ASP 95 HB2 0.04 0.19 0.23 -0.04 2.71 3.13 1dioG1 ASP 95 HB3 0.03 0.05 0.11 -0.04 2.70 2.85 1dioG1 ALA 96 H -0.02 0.42 -0.49 -0.55 8.40 7.77 1dioG1 ALA 96 HA -0.02 0.09 0.78 -0.75 4.34 4.44 1dioG1 ALA 96 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 1dioG1 GLY 97 H -0.02 0.44 -0.21 -0.55 8.43 8.09 1dioG1 GLY 97 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1dioG1 GLY 97 HA3 -0.02 0.10 0.47 -0.51 4.01 4.04 1dioG1 ARG 98 H -0.04 0.50 -0.07 -0.55 8.46 8.29 1dioG1 ARG 98 HA -0.05 0.14 0.84 -0.75 4.34 4.52 1dioG1 ARG 98 HB2 -0.10 -0.01 0.14 -0.04 1.90 1.89 1dioG1 ARG 98 HB3 -0.09 -0.11 0.06 -0.04 1.80 1.62 1dioG1 ARG 98 HG2 -0.05 0.06 -0.21 -0.04 1.67 1.44 1dioG1 ARG 98 HG3 -0.06 0.11 -0.20 -0.04 1.67 1.48 1dioG1 ARG 98 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 1dioG1 ARG 98 HD3 -0.07 -0.06 -0.02 -0.04 3.22 3.04 1dioG1 ASP 99 H -0.04 0.40 0.05 -0.55 8.40 8.25 1dioG1 ASP 99 HA -0.05 0.10 0.28 -0.75 4.63 4.21 1dioG1 ASP 99 HB2 -0.03 0.00 0.11 -0.04 2.71 2.75 1dioG1 ASP 99 HB3 -0.03 0.01 -0.04 -0.04 2.70 2.61 1dioG1 ARG 100 H -0.06 0.16 -0.03 -0.55 8.46 7.97 1dioG1 ARG 100 HA -0.05 0.10 0.49 -0.75 4.34 4.13 1dioG1 ARG 100 HB2 -0.06 0.05 -0.05 -0.04 1.90 1.80 1dioG1 ARG 100 HB3 -0.04 0.06 0.08 -0.04 1.80 1.86 1dioG1 ARG 100 HG2 -0.04 -0.14 0.14 -0.04 1.67 1.59 1dioG1 ARG 100 HG3 -0.03 0.07 0.04 -0.04 1.67 1.71 1dioG1 ARG 100 HD2 -0.02 0.04 0.02 -0.04 3.22 3.23 1dioG1 ARG 100 HD3 -0.01 0.05 0.02 -0.04 3.22 3.24 1dioG1 LEU 101 H -0.14 0.09 -0.30 -0.55 8.37 7.48 1dioG1 LEU 101 HA -0.30 0.06 0.38 -0.75 4.35 3.73 1dioG1 LEU 101 HB2 -0.20 -0.03 0.06 -0.04 1.64 1.43 1dioG1 LEU 101 HB3 -0.30 0.17 0.06 -0.04 1.64 1.53 1dioG1 LEU 101 HG -1.15 -0.01 -0.14 -0.04 1.64 0.30 1dioG1 LEU 101 HD13 -0.26 -0.00 0.01 -0.04 0.93 0.64 1dioG1 LEU 101 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.70 1dioG1 ALA 102 H -0.20 0.42 -0.21 -0.55 8.40 7.86 1dioG1 ALA 102 HA -0.16 -0.03 0.43 -0.75 4.34 3.82 1dioG1 ALA 102 HB3 -0.04 0.04 0.15 -0.04 1.41 1.51 1dioG1 MET 103 H -0.08 0.49 -0.07 -0.55 8.47 8.26 1dioG1 MET 103 HA -0.03 -0.01 0.49 -0.75 4.52 4.22 1dioG1 MET 103 HB2 -0.03 0.04 0.16 -0.04 2.15 2.27 1dioG1 MET 103 HB3 -0.06 0.12 0.23 -0.04 2.03 2.28 1dioG1 MET 103 HG2 -0.06 -0.02 -0.17 -0.04 2.63 2.33 1dioG1 MET 103 HG3 -0.02 -0.03 0.04 -0.04 2.56 2.51 1dioG1 MET 103 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1dioG1 ASN 104 H -0.13 0.65 -0.09 -0.55 8.53 8.42 1dioG1 ASN 104 HA -0.08 -0.03 0.35 -0.75 4.76 4.24 1dioG1 ASN 104 HB2 -0.08 -0.03 0.11 -0.04 2.88 2.83 1dioG1 ASN 104 HB3 -0.17 0.21 0.23 -0.04 2.79 3.01 1dioG1 ASN 104 HD21 0.10 -0.02 -0.07 -0.04 7.03 7.00 1dioG1 ASN 104 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 1dioG1 PHE 105 H -0.11 0.61 -0.08 -0.55 8.34 8.22 1dioG1 PHE 105 HA -0.03 -0.02 0.43 -0.75 4.62 4.24 1dioG1 PHE 105 HB2 -0.01 0.08 0.15 -0.04 3.15 3.33 1dioG1 PHE 105 HB3 -0.00 0.10 0.08 -0.04 3.06 3.20 1dioG1 PHE 105 HD2 -0.00 -0.05 -0.28 -0.04 7.28 6.90 1dioG1 PHE 105 HE2 0.00 0.00 -0.11 -0.04 7.38 7.24 1dioG1 PHE 105 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1dioG1 GLU 106 H 0.06 0.52 -0.20 -0.55 8.60 8.43 1dioG1 GLU 106 HA 0.05 0.06 0.65 -0.75 4.29 4.29 1dioG1 GLU 106 HB2 0.01 0.10 0.18 -0.04 2.09 2.35 1dioG1 GLU 106 HB3 0.00 -0.08 -0.03 -0.04 1.99 1.85 1dioG1 GLU 106 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1dioG1 GLU 106 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 1dioG1 ARG 107 H -0.03 0.66 0.08 -0.55 8.46 8.62 1dioG1 ARG 107 HA -0.06 -0.09 0.54 -0.75 4.34 3.98 1dioG1 ARG 107 HB2 -0.13 0.16 0.21 -0.04 1.90 2.10 1dioG1 ARG 107 HB3 -0.15 0.01 0.01 -0.04 1.80 1.63 1dioG1 ARG 107 HG2 -0.28 -0.05 -0.03 -0.04 1.67 1.27 1dioG1 ARG 107 HG3 -0.15 -0.09 -0.03 -0.04 1.67 1.35 1dioG1 ARG 107 HD2 -0.93 -0.02 -0.06 -0.04 3.22 2.18 1dioG1 ARG 107 HD3 -0.28 0.00 -0.07 -0.04 3.22 2.82 1dioG1 ALA 108 H 0.02 0.50 -0.28 -0.55 8.40 8.09 1dioG1 ALA 108 HA -0.02 0.01 0.08 -0.75 4.34 3.64 1dioG1 ALA 108 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1dioG1 ALA 109 H 0.02 0.41 -0.24 -0.55 8.40 8.05 1dioG1 ALA 109 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 1dioG1 ALA 109 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1dioG1 GLU 110 H -0.00 0.39 -0.18 -0.55 8.60 8.26 1dioG1 GLU 110 HA 0.01 0.07 0.50 -0.75 4.29 4.11 1dioG1 GLU 110 HB2 -0.01 0.22 0.12 -0.04 2.09 2.38 1dioG1 GLU 110 HB3 0.01 -0.08 0.02 -0.04 1.99 1.89 1dioG1 GLU 110 HG2 0.01 0.09 0.12 -0.04 2.34 2.52 1dioG1 GLU 110 HG3 0.00 0.23 0.14 -0.04 2.34 2.67 1dioG1 LEU 111 H -0.03 0.54 -0.34 -0.55 8.37 8.00 1dioG1 LEU 111 HA -0.07 -0.01 0.05 -0.75 4.35 3.57 1dioG1 LEU 111 HB2 -0.04 0.09 0.07 -0.04 1.64 1.71 1dioG1 LEU 111 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 1dioG1 LEU 111 HG -0.05 0.08 -0.04 -0.04 1.64 1.59 1dioG1 LEU 111 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.72 1dioG1 LEU 111 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1dioG1 THR 112 H -0.03 0.33 -0.21 -0.55 8.28 7.83 1dioG1 THR 112 HA -0.03 0.01 0.51 -0.75 4.39 4.13 1dioG1 THR 112 HB -0.01 0.01 0.09 -0.04 4.32 4.37 1dioG1 THR 112 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 1dioG1 ALA 113 H -0.00 0.32 -0.21 -0.55 8.40 7.96 1dioG1 ALA 113 HA 0.04 -0.04 0.24 -0.75 4.34 3.83 1dioG1 ALA 113 HB3 0.11 -0.00 0.11 -0.04 1.41 1.59 1dioG1 VAL 114 H -0.13 0.19 -0.44 -0.55 8.24 7.30 1dioG1 VAL 114 HA -0.62 0.04 0.46 -0.75 4.13 3.26 1dioG1 VAL 114 HB -0.23 0.09 0.11 -0.04 2.12 2.05 1dioG1 VAL 114 HG13 -0.38 -0.02 -0.09 -0.04 0.97 0.43 1dioG1 VAL 114 HG23 -0.73 -0.00 -0.03 -0.04 0.95 0.15 1dioG1 PRO 115 HA -0.02 0.16 0.74 -0.51 4.44 4.81 1dioG1 PRO 115 HB2 0.01 -0.23 -0.02 -0.04 2.28 2.00 1dioG1 PRO 115 HB3 0.02 0.06 0.13 -0.04 2.02 2.20 1dioG1 PRO 115 HG2 0.09 -0.04 0.11 -0.04 2.03 2.15 1dioG1 PRO 115 HG3 0.10 0.12 0.11 -0.04 2.03 2.32 1dioG1 PRO 115 HD2 -0.29 0.01 0.24 -0.04 3.68 3.60 1dioG1 PRO 115 HD3 0.04 0.48 0.30 -0.04 3.65 4.43 1dioG1 ASP 116 H -0.01 0.20 0.20 -0.55 8.40 8.24 1dioG1 ASP 116 HA -0.02 0.13 0.21 -0.75 4.63 4.19 1dioG1 ASP 116 HB2 0.00 -0.09 0.20 -0.04 2.71 2.78 1dioG1 ASP 116 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.68 1dioG1 ASP 117 H 0.01 0.10 -0.03 -0.55 8.40 7.93 1dioG1 ASP 117 HA 0.02 0.06 0.45 -0.75 4.63 4.40 1dioG1 ASP 117 HB2 0.02 -0.03 -0.00 -0.04 2.71 2.66 1dioG1 ASP 117 HB3 0.02 0.04 -0.06 -0.04 2.70 2.66 1dioG1 ARG 118 H 0.00 0.10 -0.27 -0.55 8.46 7.74 1dioG1 ARG 118 HA 0.02 0.01 0.62 -0.75 4.34 4.23 1dioG1 ARG 118 HB2 0.02 -0.06 0.09 -0.04 1.90 1.92 1dioG1 ARG 118 HB3 -0.08 0.14 0.10 -0.04 1.80 1.93 1dioG1 ARG 118 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 1dioG1 ARG 118 HG3 -0.05 -0.00 -0.11 -0.04 1.67 1.46 1dioG1 ARG 118 HD2 0.03 -0.05 0.07 -0.04 3.22 3.24 1dioG1 ARG 118 HD3 0.07 -0.00 0.01 -0.04 3.22 3.26 1dioG1 ILE 119 H -0.04 0.80 -0.10 -0.55 8.25 8.36 1dioG1 ILE 119 HA -0.01 -0.01 0.49 -0.75 4.18 3.89 1dioG1 ILE 119 HB -0.01 0.14 0.10 -0.04 1.89 2.08 1dioG1 ILE 119 HG12 -0.07 0.07 -0.25 -0.04 1.49 1.19 1dioG1 ILE 119 HG13 -0.05 0.04 -0.10 -0.04 1.21 1.07 1dioG1 ILE 119 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 1dioG1 ILE 119 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 1dioG1 LEU 120 H 0.03 0.55 -0.11 -0.55 8.37 8.29 1dioG1 LEU 120 HA 0.13 -0.01 0.28 -0.75 4.35 4.00 1dioG1 LEU 120 HB2 0.04 0.11 0.17 -0.04 1.64 1.91 1dioG1 LEU 120 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 1dioG1 LEU 120 HG 0.03 0.05 0.05 -0.04 1.64 1.73 1dioG1 LEU 120 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1dioG1 LEU 120 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 1dioG1 GLU 121 H 0.03 0.46 -0.15 -0.55 8.60 8.40 1dioG1 GLU 121 HA 0.02 -0.03 0.47 -0.75 4.29 4.00 1dioG1 GLU 121 HB2 0.03 0.23 0.29 -0.04 2.09 2.59 1dioG1 GLU 121 HB3 0.03 0.06 0.10 -0.04 1.99 2.13 1dioG1 GLU 121 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1dioG1 GLU 121 HG3 0.02 -0.02 0.04 -0.04 2.34 2.33 1dioG1 ILE 122 H 0.04 0.80 -0.05 -0.55 8.25 8.49 1dioG1 ILE 122 HA 0.03 -0.02 0.37 -0.75 4.18 3.80 1dioG1 ILE 122 HB 0.04 0.07 0.15 -0.04 1.89 2.11 1dioG1 ILE 122 HG12 0.03 -0.07 -0.01 -0.04 1.49 1.40 1dioG1 ILE 122 HG13 0.02 0.11 0.02 -0.04 1.21 1.31 1dioG1 ILE 122 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 1dioG1 ILE 122 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1dioG1 TYR 123 H 0.16 0.79 -0.05 -0.55 8.29 8.64 1dioG1 TYR 123 HA 0.04 -0.02 0.34 -0.75 4.56 4.16 1dioG1 TYR 123 HB2 0.02 -0.05 0.04 -0.04 3.06 3.02 1dioG1 TYR 123 HB3 0.01 0.06 0.11 -0.04 2.98 3.11 1dioG1 TYR 123 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.11 1dioG1 TYR 123 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1dioG1 ASN 124 H -0.06 0.60 0.01 -0.55 8.53 8.53 1dioG1 ASN 124 HA -0.40 -0.00 0.35 -0.75 4.76 3.95 1dioG1 ASN 124 HB2 -0.05 0.07 0.15 -0.04 2.88 3.01 1dioG1 ASN 124 HB3 -0.08 -0.03 0.05 -0.04 2.79 2.69 1dioG1 ASN 124 HD21 0.05 -0.08 0.01 -0.04 7.03 6.96 1dioG1 ASN 124 HD22 0.02 0.18 0.01 -0.04 7.74 7.91 1dioG1 ALA 125 H -0.03 0.51 -0.16 -0.55 8.40 8.17 1dioG1 ALA 125 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1dioG1 ALA 125 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1dioG1 LEU 126 H -0.03 0.54 -0.24 -0.55 8.37 8.10 1dioG1 LEU 126 HA 0.13 0.00 0.59 -0.75 4.35 4.32 1dioG1 LEU 126 HB2 0.08 0.24 0.16 -0.04 1.64 2.07 1dioG1 LEU 126 HB3 0.14 -0.08 0.10 -0.04 1.64 1.76 1dioG1 LEU 126 HG 0.08 -0.08 0.00 -0.04 1.64 1.60 1dioG1 LEU 126 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1dioG1 LEU 126 HD23 0.12 0.03 -0.07 -0.04 0.89 0.92 1dioG1 ARG 127 H -0.09 0.49 -0.36 -0.55 8.46 7.94 1dioG1 ARG 127 HA -0.11 0.01 0.26 -0.75 4.34 3.75 1dioG1 ARG 127 HB2 -0.15 0.13 0.16 -0.04 1.90 1.99 1dioG1 ARG 127 HB3 -0.13 -0.02 0.13 -0.04 1.80 1.73 1dioG1 ARG 127 HG2 -0.23 -0.05 -0.05 -0.04 1.67 1.30 1dioG1 ARG 127 HG3 -0.49 0.12 -0.05 -0.04 1.67 1.22 1dioG1 ARG 127 HD2 -0.94 -0.06 -0.13 -0.04 3.22 2.04 1dioG1 ARG 127 HD3 -0.28 0.01 0.03 -0.04 3.22 2.94 1dioG1 PRO 128 HA -0.53 0.13 0.44 -0.51 4.44 3.97 1dioG1 PRO 128 HB2 -0.80 0.01 -0.06 -0.04 2.28 1.39 1dioG1 PRO 128 HB3 -0.72 0.04 0.11 -0.04 2.02 1.41 1dioG1 PRO 128 HG2 -0.19 -0.00 0.09 -0.04 2.03 1.88 1dioG1 PRO 128 HG3 -0.25 0.03 0.08 -0.04 2.03 1.85 1dioG1 PRO 128 HD2 -0.14 0.05 0.21 -0.04 3.68 3.76 1dioG1 PRO 128 HD3 -0.21 0.17 0.13 -0.04 3.65 3.70 1dioG1 TYR 129 H -0.45 0.58 0.13 -0.55 8.29 8.01 1dioG1 TYR 129 HA -0.02 -0.06 -0.34 -0.75 4.56 3.39 1dioG1 TYR 129 HB2 -0.03 0.14 -0.06 -0.04 3.06 3.07 1dioG1 TYR 129 HB3 -0.02 -0.20 0.07 -0.04 2.98 2.79 1dioG1 TYR 129 HD2 -0.04 0.13 -0.25 -0.04 7.15 6.95 1dioG1 TYR 129 HE2 -0.04 0.17 -0.07 -0.04 6.85 6.86 1dioG1 ARG 130 H -0.00 0.48 -0.39 -0.55 8.46 7.99 1dioG1 ARG 130 HA 0.04 0.07 0.79 -0.75 4.34 4.48 1dioG1 ARG 130 HB2 -0.02 0.37 0.06 -0.04 1.90 2.27 1dioG1 ARG 130 HB3 0.00 -0.12 0.03 -0.04 1.80 1.67 1dioG1 ARG 130 HG2 -0.05 0.29 0.01 -0.04 1.67 1.87 1dioG1 ARG 130 HG3 -0.01 -0.16 -0.03 -0.04 1.67 1.43 1dioG1 ARG 130 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.06 1dioG1 ARG 130 HD3 -0.01 0.26 -0.23 -0.04 3.22 3.20 1dioG1 SER 131 H 0.06 0.21 0.12 -0.55 8.46 8.30 1dioG1 SER 131 HA 0.04 0.13 0.72 -0.75 4.49 4.62 1dioG1 SER 131 HB2 0.06 0.07 0.07 -0.04 3.95 4.12 1dioG1 SER 131 HB3 0.03 -0.09 0.10 -0.04 3.93 3.92 1dioG1 THR 132 H 0.03 0.08 0.19 -0.55 8.28 8.03 1dioG1 THR 132 HA 0.04 0.28 0.90 -0.75 4.39 4.85 1dioG1 THR 132 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 1dioG1 THR 132 HG23 0.02 0.06 0.04 -0.04 1.22 1.30 1dioG1 LYS 133 H 0.03 0.23 0.13 -0.55 8.42 8.25 1dioG1 LYS 133 HA 0.00 0.15 0.35 -0.75 4.32 4.07 1dioG1 LYS 133 HB2 0.02 0.10 0.13 -0.04 1.87 2.08 1dioG1 LYS 133 HB3 0.01 -0.04 0.15 -0.04 1.79 1.88 1dioG1 LYS 133 HG2 -0.01 -0.07 -0.19 -0.04 1.46 1.16 1dioG1 LYS 133 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 1dioG1 LYS 133 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1dioG1 LYS 133 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 1dioG1 LYS 133 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1dioG1 LYS 133 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.85 1dioG1 GLU 134 H 0.01 0.12 -0.07 -0.55 8.60 8.12 1dioG1 GLU 134 HA 0.00 0.07 0.31 -0.75 4.29 3.92 1dioG1 GLU 134 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1dioG1 GLU 134 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 1dioG1 GLU 134 HG2 0.01 0.09 0.04 -0.04 2.34 2.43 1dioG1 GLU 134 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1dioG1 GLU 135 H 0.01 0.04 -0.19 -0.55 8.60 7.92 1dioG1 GLU 135 HA 0.01 0.07 0.49 -0.75 4.29 4.10 1dioG1 GLU 135 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 1dioG1 GLU 135 HB3 0.02 0.08 0.06 -0.04 1.99 2.10 1dioG1 GLU 135 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 1dioG1 GLU 135 HG3 0.02 -0.12 0.07 -0.04 2.34 2.26 1dioG1 LEU 136 H 0.00 0.37 -0.27 -0.55 8.37 7.92 1dioG1 LEU 136 HA -0.01 0.05 0.63 -0.75 4.35 4.26 1dioG1 LEU 136 HB2 -0.03 0.11 0.23 -0.04 1.64 1.90 1dioG1 LEU 136 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.49 1dioG1 LEU 136 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 1dioG1 LEU 136 HD13 -0.17 0.01 -0.08 -0.04 0.93 0.65 1dioG1 LEU 136 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1dioG1 LEU 137 H -0.01 0.66 0.14 -0.55 8.37 8.61 1dioG1 LEU 137 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1dioG1 LEU 137 HB2 -0.00 -0.00 0.15 -0.04 1.64 1.75 1dioG1 LEU 137 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 1dioG1 LEU 137 HG -0.02 0.16 0.03 -0.04 1.64 1.76 1dioG1 LEU 137 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1dioG1 LEU 137 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 1dioG1 ALA 138 H 0.01 0.95 -0.03 -0.55 8.40 8.78 1dioG1 ALA 138 HA 0.01 -0.04 0.48 -0.75 4.34 4.04 1dioG1 ALA 138 HB3 0.01 -0.00 0.08 -0.04 1.41 1.47 1dioG1 ILE 139 H 0.02 0.68 -0.06 -0.55 8.25 8.34 1dioG1 ILE 139 HA 0.05 -0.01 0.61 -0.75 4.18 4.07 1dioG1 ILE 139 HB 0.02 0.15 0.18 -0.04 1.89 2.20 1dioG1 ILE 139 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 1dioG1 ILE 139 HG13 0.03 0.00 0.10 -0.04 1.21 1.30 1dioG1 ILE 139 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1dioG1 ILE 139 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 1dioG1 ALA 140 H 0.02 0.51 -0.14 -0.55 8.40 8.24 1dioG1 ALA 140 HA 0.04 -0.04 0.45 -0.75 4.34 4.03 1dioG1 ALA 140 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1dioG1 ASP 141 H 0.02 0.84 0.05 -0.55 8.40 8.76 1dioG1 ASP 141 HA 0.02 -0.06 0.37 -0.75 4.63 4.21 1dioG1 ASP 141 HB2 0.01 0.12 0.22 -0.04 2.71 3.01 1dioG1 ASP 141 HB3 0.01 -0.05 0.05 -0.04 2.70 2.66 1dioG1 ASP 142 H 0.04 0.74 -0.13 -0.55 8.40 8.50 1dioG1 ASP 142 HA 0.02 -0.07 0.45 -0.75 4.63 4.27 1dioG1 ASP 142 HB2 0.05 0.05 0.14 -0.04 2.71 2.91 1dioG1 ASP 142 HB3 0.10 0.12 0.20 -0.04 2.70 3.08 1dioG1 LEU 143 H 0.09 0.68 -0.01 -0.55 8.37 8.59 1dioG1 LEU 143 HA 0.31 -0.02 0.52 -0.75 4.35 4.41 1dioG1 LEU 143 HB2 0.08 0.08 0.12 -0.04 1.64 1.87 1dioG1 LEU 143 HB3 0.09 -0.09 0.03 -0.04 1.64 1.63 1dioG1 LEU 143 HG 0.09 0.07 -0.00 -0.04 1.64 1.76 1dioG1 LEU 143 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 1dioG1 LEU 143 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1dioG1 GLU 144 H 0.05 0.74 -0.05 -0.55 8.60 8.80 1dioG1 GLU 144 HA 0.04 -0.08 0.46 -0.75 4.29 3.96 1dioG1 GLU 144 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 1dioG1 GLU 144 HB3 0.02 0.03 0.05 -0.04 1.99 2.04 1dioG1 GLU 144 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 1dioG1 GLU 144 HG3 0.03 -0.08 -0.06 -0.04 2.34 2.18 1dioG1 SER 145 H 0.00 0.42 0.01 -0.55 8.46 8.34 1dioG1 SER 145 HA -0.01 0.26 0.77 -0.75 4.49 4.75 1dioG1 SER 145 HB2 -0.03 0.01 0.01 -0.04 3.95 3.90 1dioG1 SER 145 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.83 1dioG1 ARG 146 H -0.09 0.38 0.15 -0.55 8.46 8.34 1dioG1 ARG 146 HA -0.24 0.06 0.72 -0.75 4.34 4.12 1dioG1 ARG 146 HB2 -0.25 -0.03 0.24 -0.04 1.90 1.81 1dioG1 ARG 146 HB3 -0.94 0.04 0.10 -0.04 1.80 0.97 1dioG1 ARG 146 HG2 -0.88 0.01 -0.00 -0.04 1.67 0.76 1dioG1 ARG 146 HG3 -0.30 -0.01 0.09 -0.04 1.67 1.41 1dioG1 ARG 146 HD2 -0.21 -0.01 0.01 -0.04 3.22 2.97 1dioG1 ARG 146 HD3 -0.17 -0.02 0.02 -0.04 3.22 3.01 1dioG1 TYR 147 H 0.01 0.17 -0.17 -0.55 8.29 7.75 1dioG1 TYR 147 HA 0.00 0.20 0.56 -0.75 4.56 4.57 1dioG1 TYR 147 HB2 0.01 -0.00 0.03 -0.04 3.06 3.05 1dioG1 TYR 147 HB3 0.01 0.01 0.02 -0.04 2.98 2.97 1dioG1 TYR 147 HD2 0.01 0.08 -0.14 -0.04 7.15 7.05 1dioG1 TYR 147 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 1dioG1 GLN 148 H 0.04 0.07 -0.29 -0.55 8.47 7.74 1dioG1 GLN 148 HA 0.03 0.41 0.45 -0.75 4.36 4.50 1dioG1 GLN 148 HB2 0.03 0.15 0.04 -0.04 2.15 2.33 1dioG1 GLN 148 HB3 0.02 -0.13 0.28 -0.04 2.02 2.15 1dioG1 GLN 148 HG2 0.00 0.08 -0.15 -0.04 2.40 2.29 1dioG1 GLN 148 HG3 0.01 -0.07 0.00 -0.04 2.39 2.29 1dioG1 GLN 148 HE21 0.01 -0.07 0.01 -0.04 6.97 6.87 1dioG1 GLN 148 HE22 0.01 -0.07 0.06 -0.04 7.69 7.64 1dioG1 ALA 149 H 0.08 0.87 0.09 -0.55 8.40 8.90 1dioG1 ALA 149 HA 0.04 0.09 0.49 -0.75 4.34 4.20 1dioG1 ALA 149 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1dioG1 LYS 150 H 0.03 0.40 0.16 -0.55 8.42 8.46 1dioG1 LYS 150 HA 0.03 0.07 0.31 -0.75 4.32 3.97 1dioG1 LYS 150 HB2 0.02 0.13 0.03 -0.04 1.87 2.02 1dioG1 LYS 150 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 1dioG1 LYS 150 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1dioG1 LYS 150 HG3 0.02 -0.07 0.02 -0.04 1.46 1.40 1dioG1 LYS 150 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1dioG1 LYS 150 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1dioG1 LYS 150 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1dioG1 LYS 150 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1dioG1 ILE 151 H 0.02 0.17 0.05 -0.55 8.25 7.93 1dioG1 ILE 151 HA 0.03 0.11 0.33 -0.75 4.18 3.90 1dioG1 ILE 151 HB -0.02 0.03 0.02 -0.04 1.89 1.88 1dioG1 ILE 151 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 1dioG1 ILE 151 HG13 0.01 -0.04 0.04 -0.04 1.21 1.18 1dioG1 ILE 151 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1dioG1 ILE 151 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 1dioG1 CYS 152 H 0.01 0.11 -0.29 -0.55 8.50 7.78 1dioG1 CYS 152 HA 0.04 0.05 0.29 -0.75 4.58 4.20 1dioG1 CYS 152 HB2 0.02 0.09 -0.06 -0.04 2.97 2.98 1dioG1 CYS 152 HB3 0.03 -0.00 0.06 -0.04 2.97 3.01 1dioG1 ALA 153 H 0.05 0.50 -0.28 -0.55 8.40 8.12 1dioG1 ALA 153 HA 0.06 -0.01 0.53 -0.75 4.34 4.17 1dioG1 ALA 153 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1dioG1 ALA 154 H 0.06 0.56 -0.03 -0.55 8.40 8.44 1dioG1 ALA 154 HA 0.03 0.00 0.70 -0.75 4.34 4.32 1dioG1 ALA 154 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 1dioG1 PHE 155 H 0.23 0.55 -0.09 -0.55 8.34 8.48 1dioG1 PHE 155 HA -0.02 -0.01 0.53 -0.75 4.62 4.36 1dioG1 PHE 155 HB2 -0.00 0.04 0.15 -0.04 3.15 3.30 1dioG1 PHE 155 HB3 -0.00 0.15 0.17 -0.04 3.06 3.33 1dioG1 PHE 155 HD2 0.00 0.01 -0.04 -0.04 7.28 7.22 1dioG1 PHE 155 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1dioG1 PHE 155 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1dioG1 VAL 156 H 0.12 0.48 -0.04 -0.55 8.24 8.26 1dioG1 VAL 156 HA -0.09 0.02 0.30 -0.75 4.13 3.61 1dioG1 VAL 156 HB 0.01 0.02 0.09 -0.04 2.12 2.20 1dioG1 VAL 156 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 1dioG1 VAL 156 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 1dioG1 ARG 157 H -0.01 0.50 -0.32 -0.55 8.46 8.08 1dioG1 ARG 157 HA -0.06 -0.07 0.44 -0.75 4.34 3.90 1dioG1 ARG 157 HB2 -0.00 0.54 0.34 -0.04 1.90 2.74 1dioG1 ARG 157 HB3 -0.02 0.01 0.14 -0.04 1.80 1.89 1dioG1 ARG 157 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1dioG1 ARG 157 HG3 -0.02 -0.08 0.07 -0.04 1.67 1.60 1dioG1 ARG 157 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.13 1dioG1 ARG 157 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1dioG1 GLU 158 H -0.08 0.76 -0.03 -0.55 8.60 8.70 1dioG1 GLU 158 HA -0.08 -0.04 0.48 -0.75 4.29 3.89 1dioG1 GLU 158 HB2 -0.14 0.14 0.19 -0.04 2.09 2.24 1dioG1 GLU 158 HB3 -0.26 0.03 -0.02 -0.04 1.99 1.70 1dioG1 GLU 158 HG2 -0.09 -0.05 -0.01 -0.04 2.34 2.15 1dioG1 GLU 158 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 1dioG1 ALA 159 H -0.28 0.57 -0.10 -0.55 8.40 8.04 1dioG1 ALA 159 HA -0.28 -0.03 0.39 -0.75 4.34 3.66 1dioG1 ALA 159 HB3 -0.58 0.03 0.10 -0.04 1.41 0.92 1dioG1 ALA 160 H -0.26 0.87 -0.09 -0.55 8.40 8.38 1dioG1 ALA 160 HA -0.25 -0.03 0.35 -0.75 4.34 3.66 1dioG1 ALA 160 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1dioG1 THR 161 H -0.09 0.50 -0.06 -0.55 8.28 8.08 1dioG1 THR 161 HA -0.02 -0.02 0.41 -0.75 4.39 4.01 1dioG1 THR 161 HB -0.05 0.13 0.18 -0.04 4.32 4.55 1dioG1 THR 161 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1dioG1 LEU 162 H -0.06 0.64 -0.04 -0.55 8.37 8.36 1dioG1 LEU 162 HA 0.02 -0.01 0.54 -0.75 4.35 4.15 1dioG1 LEU 162 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 1dioG1 LEU 162 HB3 0.06 -0.04 0.07 -0.04 1.64 1.68 1dioG1 LEU 162 HG -0.03 0.06 0.07 -0.04 1.64 1.70 1dioG1 LEU 162 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1dioG1 LEU 162 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1dioG1 TYR 163 H 0.05 1.18 0.03 -0.55 8.29 9.00 1dioG1 TYR 163 HA -0.03 0.02 0.21 -0.75 4.56 3.99 1dioG1 TYR 163 HB2 -0.03 0.08 -0.02 -0.04 3.06 3.05 1dioG1 TYR 163 HB3 -0.03 -0.22 -0.16 -0.04 2.98 2.53 1dioG1 TYR 163 HD2 -0.05 -0.10 -0.12 -0.04 7.15 6.84 1dioG1 TYR 163 HE2 -0.07 0.05 -0.04 -0.04 6.85 6.76 1dioG1 VAL 164 H 0.07 0.55 -0.27 -0.55 8.24 8.04 1dioG1 VAL 164 HA 0.06 -0.04 0.61 -0.75 4.13 4.01 1dioG1 VAL 164 HB 0.02 0.28 0.24 -0.04 2.12 2.63 1dioG1 VAL 164 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1dioG1 VAL 164 HG23 0.02 0.02 0.08 -0.04 0.95 1.03 1dioG1 GLU 165 H 0.04 0.46 -0.05 -0.55 8.60 8.51 1dioG1 GLU 165 HA 0.02 -0.00 0.39 -0.75 4.29 3.94 1dioG1 GLU 165 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 1dioG1 GLU 165 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1dioG1 GLU 165 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1dioG1 GLU 165 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1dioG1 ARG 166 H 0.05 0.75 -0.00 -0.55 8.46 8.71 1dioG1 ARG 166 HA 0.01 0.10 0.58 -0.75 4.34 4.28 1dioG1 ARG 166 HB2 0.02 0.05 0.00 -0.04 1.90 1.93 1dioG1 ARG 166 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.78 1dioG1 ARG 166 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1dioG1 ARG 166 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 1dioG1 ARG 166 HD2 0.01 0.08 -0.21 -0.04 3.22 3.07 1dioG1 ARG 166 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 1dioG1 LYS 167 H 0.04 0.27 -0.54 -0.55 8.42 7.64 1dioG1 LYS 167 HA 0.05 0.05 0.42 -0.75 4.32 4.09 1dioG1 LYS 167 HB2 0.05 0.05 0.31 -0.04 1.87 2.24 1dioG1 LYS 167 HB3 0.05 -0.09 0.14 -0.04 1.79 1.85 1dioG1 LYS 167 HG2 0.03 0.16 -0.21 -0.04 1.46 1.39 1dioG1 LYS 167 HG3 0.02 0.03 -0.27 -0.04 1.46 1.20 1dioG1 LYS 167 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1dioG1 LYS 167 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1dioG1 LYS 167 HE2 0.01 -0.05 0.03 -0.04 2.99 2.95 1dioG1 LYS 167 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 1dioG1 LYS 168 H 0.01 0.40 0.14 -0.55 8.42 8.43 1dioG1 LYS 168 HA -0.16 0.20 0.84 -0.75 4.32 4.44 1dioG1 LYS 168 HB2 -0.62 -0.03 0.03 -0.04 1.87 1.21 1dioG1 LYS 168 HB3 -0.68 -0.07 0.17 -0.04 1.79 1.16 1dioG1 LYS 168 HG2 -0.16 0.22 -0.69 -0.04 1.46 0.79 1dioG1 LYS 168 HG3 -0.27 -0.04 -0.21 -0.04 1.46 0.89 1dioG1 LYS 168 HD2 -0.40 -0.03 -0.03 -0.04 1.69 1.19 1dioG1 LYS 168 HD3 -0.48 -0.07 0.02 -0.04 1.68 1.11 1dioG1 LYS 168 HE2 -0.13 -0.01 -0.06 -0.04 2.99 2.74 1dioG1 LYS 168 HE3 -0.16 -0.06 -0.02 -0.04 2.99 2.71 1dioG1 LEU 169 H 0.10 0.14 -0.08 -0.55 8.37 7.98 1dioG1 LEU 169 HA 0.11 0.16 0.79 -0.75 4.35 4.66 1dioG1 LEU 169 HB2 0.08 0.02 0.03 -0.04 1.64 1.73 1dioG1 LEU 169 HB3 0.08 0.10 0.19 -0.04 1.64 1.97 1dioG1 LEU 169 HG 0.15 -0.05 -0.27 -0.04 1.64 1.43 1dioG1 LEU 169 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 1dioG1 LEU 169 HD23 0.15 -0.01 -0.29 -0.04 0.89 0.71 1dioG1 LYS 170 H 0.09 0.78 0.12 -0.55 8.42 8.86 1dioG1 LYS 170 HA 0.11 0.16 0.39 -0.75 4.32 4.22 1dioG1 LYS 170 HB2 0.06 0.10 -0.49 -0.04 1.87 1.50 1dioG1 LYS 170 HB3 0.05 -0.12 -0.17 -0.04 1.79 1.51 1dioG1 LYS 170 HG2 0.02 -0.05 -0.20 -0.04 1.46 1.20 1dioG1 LYS 170 HG3 0.03 0.08 -0.01 -0.04 1.46 1.53 1dioG1 LYS 170 HD2 0.03 -0.14 -0.11 -0.04 1.69 1.42 1dioG1 LYS 170 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.55 1dioG1 LYS 170 HE2 0.03 0.45 0.08 -0.04 2.99 3.50 1dioG1 LYS 170 HE3 0.02 -0.11 0.02 -0.04 2.99 2.88 1dioG1 GLY 171 H 0.00 0.15 0.17 -0.55 8.43 8.20 1dioG1 GLY 171 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 1dioG1 GLY 171 HA3 -0.00 0.12 0.63 -0.51 4.01 4.25 1dioG1 ASP 172 H 0.05 0.59 -0.12 -0.55 8.40 8.37 1dioG1 ASP 172 HA -0.01 0.11 0.44 -0.75 4.63 4.41 1dioG1 ASP 172 HB2 0.26 0.17 -0.06 -0.04 2.71 3.05 1dioG1 ASP 172 HB3 0.15 0.25 0.01 -0.04 2.70 3.06 1dioG1 ASP 173 H -0.51 -0.01 -0.22 -0.55 8.40 7.12 1dioG1 ASP 173 HA -0.57 0.16 0.31 -0.75 4.63 3.78 1dioG1 ASP 173 HB2 -0.37 0.01 0.03 -0.04 2.71 2.34 1dioG1 ASP 173 HB3 -1.28 0.04 0.01 -0.04 2.70 1.43