============================================================================= 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. HIS 15 0.900 11.940 6.071 -0.287 -99.200 -91.000 PHE 16 1.000 7.109 10.102 -4.491 -99.200 -91.000 HIS 17 0.900 5.725 6.066 2.967 -99.200 -91.000 PHE 19 1.000 -5.837 1.738 1.985 -99.200 -91.000 PHE 36 1.000 1.020 -2.800 -4.465 -99.200 -91.000 PHE 39 1.000 1.980 -3.505 -10.999 -99.200 -91.000 TYR 59 0.840 -5.136 -1.232 8.341 -99.200 -91.000 PHE 61 1.000 0.270 2.012 6.053 -99.200 -91.000 PHE 64 1.000 5.454 1.068 -4.866 -99.200 -91.000 PHE 65 1.000 14.171 1.935 -3.982 -99.200 -91.000 TRP 68 1.040 7.877 8.688 -12.225 -99.200 -91.000 TRP6 68 1.020 6.754 10.751 -12.007 -99.200 -91.000 TRP 81 1.040 -9.955 -10.851 -7.844 -99.200 -91.000 TRP6 81 1.020 -11.130 -12.459 -6.579 -99.200 -91.000 TRP 91 1.040 -2.223 9.223 -4.503 -99.200 -91.000 TRP6 91 1.020 0.035 8.597 -4.782 -99.200 -91.000 TYR 103 0.840 -4.898 43.104 -0.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgoA3 GLY 63 HA2 0.11 -0.04 0.15 -0.51 4.01 3.73 2dgoA3 GLY 63 HA3 0.08 -0.09 0.22 -0.51 4.01 3.72 2dgoA3 SER 64 H 0.04 0.07 0.09 -0.55 8.46 8.11 2dgoA3 SER 64 HA 0.04 0.25 0.89 -0.75 4.49 4.92 2dgoA3 SER 64 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2dgoA3 SER 64 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 2dgoA3 SER 65 H 0.02 0.17 0.11 -0.55 8.46 8.21 2dgoA3 SER 65 HA 0.02 0.19 0.84 -0.75 4.49 4.79 2dgoA3 SER 65 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 2dgoA3 SER 65 HB3 0.03 0.05 0.03 -0.04 3.93 3.99 2dgoA3 GLY 66 H -0.00 0.31 -0.03 -0.55 8.43 8.16 2dgoA3 GLY 66 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2dgoA3 GLY 66 HA3 -0.00 0.19 0.76 -0.51 4.01 4.44 2dgoA3 SER 67 H -0.02 0.10 -0.26 -0.55 8.46 7.72 2dgoA3 SER 67 HA -0.05 0.01 0.34 -0.75 4.49 4.04 2dgoA3 SER 67 HB2 -0.08 0.04 -0.18 -0.04 3.95 3.70 2dgoA3 SER 67 HB3 -0.03 0.02 0.00 -0.04 3.93 3.88 2dgoA3 SER 68 H -0.07 0.12 0.23 -0.55 8.46 8.20 2dgoA3 SER 68 HA -0.13 0.10 0.44 -0.75 4.49 4.15 2dgoA3 SER 68 HB2 -0.04 0.04 0.18 -0.04 3.95 4.09 2dgoA3 SER 68 HB3 -0.05 -0.02 0.07 -0.04 3.93 3.89 2dgoA3 GLY 69 H -0.13 0.09 -0.08 -0.55 8.43 7.77 2dgoA3 GLY 69 HA2 -0.54 0.14 0.86 -0.51 4.01 3.96 2dgoA3 GLY 69 HA3 -0.08 0.09 0.26 -0.51 4.01 3.77 2dgoA3 GLN 70 H -0.16 0.19 0.06 -0.55 8.47 8.00 2dgoA3 GLN 70 HA -0.03 0.04 0.35 -0.75 4.36 3.97 2dgoA3 GLN 70 HB2 0.32 -0.04 0.15 -0.04 2.15 2.54 2dgoA3 GLN 70 HB3 0.09 0.01 -0.01 -0.04 2.02 2.07 2dgoA3 GLN 70 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.38 2dgoA3 GLN 70 HG3 0.08 0.14 0.07 -0.04 2.39 2.63 2dgoA3 GLN 70 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.96 2dgoA3 GLN 70 HE22 0.00 -0.05 0.00 -0.04 7.69 7.60 2dgoA3 LYS 71 H 0.09 0.07 -0.18 -0.55 8.42 7.85 2dgoA3 LYS 71 HA -0.06 0.29 0.79 -0.75 4.32 4.58 2dgoA3 LYS 71 HB2 -0.42 0.01 -0.11 -0.04 1.87 1.31 2dgoA3 LYS 71 HB3 -0.19 -0.29 0.05 -0.04 1.79 1.32 2dgoA3 LYS 71 HG2 -0.07 0.18 -0.34 -0.04 1.46 1.18 2dgoA3 LYS 71 HG3 -0.14 -0.27 -0.05 -0.04 1.46 0.96 2dgoA3 LYS 71 HD2 -0.08 -0.05 0.04 -0.04 1.69 1.56 2dgoA3 LYS 71 HD3 -0.07 0.02 0.14 -0.04 1.68 1.74 2dgoA3 LYS 71 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2dgoA3 LYS 71 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 2dgoA3 LYS 72 H -0.08 0.03 0.12 -0.55 8.42 7.93 2dgoA3 LYS 72 HA -0.02 0.29 0.91 -0.75 4.32 4.74 2dgoA3 LYS 72 HB2 -0.03 0.07 -0.02 -0.04 1.87 1.85 2dgoA3 LYS 72 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.77 2dgoA3 LYS 72 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 2dgoA3 LYS 72 HG3 -0.01 0.03 0.04 -0.04 1.46 1.49 2dgoA3 LYS 72 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2dgoA3 LYS 72 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2dgoA3 LYS 72 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2dgoA3 LYS 72 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2dgoA3 ASP 73 H -0.08 -0.00 0.07 -0.55 8.40 7.84 2dgoA3 ASP 73 HA -0.04 0.30 0.79 -0.75 4.63 4.93 2dgoA3 ASP 73 HB2 -0.05 -0.05 0.11 -0.04 2.71 2.68 2dgoA3 ASP 73 HB3 -0.04 0.08 0.15 -0.04 2.70 2.86 2dgoA3 THR 74 H -0.17 0.20 -0.64 -0.55 8.28 7.12 2dgoA3 THR 74 HA -0.71 -0.02 0.09 -0.75 4.39 2.99 2dgoA3 THR 74 HB 0.10 0.01 0.07 -0.04 4.32 4.46 2dgoA3 THR 74 HG23 0.14 0.01 -0.12 -0.04 1.22 1.21 2dgoA3 SER 75 H -0.21 -0.16 -0.50 -0.55 8.46 7.05 2dgoA3 SER 75 HA -0.07 0.20 0.41 -0.75 4.49 4.28 2dgoA3 SER 75 HB2 -0.09 -0.12 0.04 -0.04 3.95 3.73 2dgoA3 SER 75 HB3 -0.10 -0.04 0.05 -0.04 3.93 3.80 2dgoA3 ASN 76 H -0.17 -0.01 -0.15 -0.55 8.53 7.66 2dgoA3 ASN 76 HA -0.16 0.29 0.83 -0.75 4.76 4.96 2dgoA3 ASN 76 HB2 -0.09 -0.06 0.09 -0.04 2.88 2.78 2dgoA3 ASN 76 HB3 -0.14 0.04 0.17 -0.04 2.79 2.82 2dgoA3 ASN 76 HD21 -0.06 -0.05 -0.03 -0.04 7.03 6.85 2dgoA3 ASN 76 HD22 -0.04 0.03 -0.05 -0.04 7.74 7.64 2dgoA3 HIS 77 H -0.16 0.36 -0.54 -0.55 8.41 7.53 2dgoA3 HIS 77 HA -0.50 0.29 0.83 -0.75 4.63 4.51 2dgoA3 HIS 77 HB2 -0.23 0.05 -0.12 -0.04 3.26 2.92 2dgoA3 HIS 77 HB3 -0.31 -0.00 -0.11 -0.04 3.20 2.74 2dgoA3 HIS 77 HD2 -0.11 0.26 -0.28 -0.04 6.97 6.79 2dgoA3 HIS 77 HE1 0.26 0.06 -0.10 -0.04 7.75 7.92 2dgoA3 PHE 78 H -0.19 0.40 0.10 -0.55 8.34 8.10 2dgoA3 PHE 78 HA -0.04 0.16 0.97 -0.75 4.62 4.96 2dgoA3 PHE 78 HB2 0.05 0.06 0.15 -0.04 3.15 3.36 2dgoA3 PHE 78 HB3 0.18 0.03 0.06 -0.04 3.06 3.29 2dgoA3 PHE 78 HD2 -0.12 0.11 -0.42 -0.04 7.28 6.81 2dgoA3 PHE 78 HE2 -0.19 -0.03 -0.03 -0.04 7.38 7.09 2dgoA3 PHE 78 HZ -0.18 0.01 -0.01 -0.04 7.32 7.09 2dgoA3 HIS 79 H 0.11 0.16 0.15 -0.55 8.41 8.29 2dgoA3 HIS 79 HA 0.23 0.15 0.66 -0.75 4.63 4.91 2dgoA3 HIS 79 HB2 0.18 -0.08 0.04 -0.04 3.26 3.37 2dgoA3 HIS 79 HB3 0.17 0.00 0.01 -0.04 3.20 3.34 2dgoA3 HIS 79 HD2 0.04 0.01 0.03 -0.04 6.97 7.00 2dgoA3 HIS 79 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 2dgoA3 VAL 80 H 0.31 0.24 0.29 -0.55 8.24 8.53 2dgoA3 VAL 80 HA 0.23 0.08 1.07 -0.75 4.13 4.75 2dgoA3 VAL 80 HB 0.07 0.07 0.17 -0.04 2.12 2.39 2dgoA3 VAL 80 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.69 2dgoA3 VAL 80 HG23 -0.08 0.03 -0.12 -0.04 0.95 0.74 2dgoA3 PHE 81 H 0.23 0.71 0.38 -0.55 8.34 9.10 2dgoA3 PHE 81 HA -0.01 0.14 0.85 -0.75 4.62 4.85 2dgoA3 PHE 81 HB2 0.11 -0.02 -0.07 -0.04 3.15 3.13 2dgoA3 PHE 81 HB3 0.05 0.13 -0.10 -0.04 3.06 3.10 2dgoA3 PHE 81 HD2 -0.08 -0.03 -0.12 -0.04 7.28 7.01 2dgoA3 PHE 81 HE2 -0.10 -0.03 -0.15 -0.04 7.38 7.06 2dgoA3 PHE 81 HZ -0.08 -0.05 -0.09 -0.04 7.32 7.05 2dgoA3 VAL 82 H -0.50 0.44 0.32 -0.55 8.24 7.95 2dgoA3 VAL 82 HA -0.49 0.36 1.02 -0.75 4.13 4.27 2dgoA3 VAL 82 HB -0.23 -0.16 0.12 -0.04 2.12 1.81 2dgoA3 VAL 82 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 2dgoA3 VAL 82 HG23 -0.26 -0.01 -0.49 -0.04 0.95 0.16 2dgoA3 GLY 83 H -0.65 0.77 0.31 -0.55 8.43 8.32 2dgoA3 GLY 83 HA2 -0.17 0.13 0.97 -0.51 4.01 4.44 2dgoA3 GLY 83 HA3 -0.21 0.03 0.31 -0.51 4.01 3.63 2dgoA3 ASP 84 H -0.02 0.10 0.08 -0.55 8.40 8.01 2dgoA3 ASP 84 HA -0.06 0.01 0.31 -0.75 4.63 4.13 2dgoA3 ASP 84 HB2 -0.08 -0.11 -0.33 -0.04 2.71 2.14 2dgoA3 ASP 84 HB3 -0.14 0.14 0.30 -0.04 2.70 2.96 2dgoA3 LEU 85 H -0.06 0.14 0.04 -0.55 8.37 7.95 2dgoA3 LEU 85 HA -0.09 0.20 0.91 -0.75 4.35 4.62 2dgoA3 LEU 85 HB2 -0.07 0.17 0.09 -0.04 1.64 1.79 2dgoA3 LEU 85 HB3 -0.06 -0.10 -0.04 -0.04 1.64 1.41 2dgoA3 LEU 85 HG -0.11 -0.13 -0.40 -0.04 1.64 0.96 2dgoA3 LEU 85 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2dgoA3 LEU 85 HD23 -0.07 0.01 -0.22 -0.04 0.89 0.57 2dgoA3 SER 86 H -0.06 0.16 0.13 -0.55 8.46 8.14 2dgoA3 SER 86 HA -0.04 0.13 0.35 -0.75 4.49 4.17 2dgoA3 SER 86 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 2dgoA3 SER 86 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 2dgoA3 PRO 87 HA -0.03 0.19 0.43 -0.51 4.44 4.52 2dgoA3 PRO 87 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2dgoA3 PRO 87 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2dgoA3 PRO 87 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 2dgoA3 PRO 87 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2dgoA3 PRO 87 HD2 -0.02 0.05 0.21 -0.04 3.68 3.89 2dgoA3 PRO 87 HD3 -0.02 0.20 0.19 -0.04 3.65 3.97 2dgoA3 GLU 88 H -0.01 0.03 -0.39 -0.55 8.60 7.69 2dgoA3 GLU 88 HA -0.01 0.18 0.63 -0.75 4.29 4.35 2dgoA3 GLU 88 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 2dgoA3 GLU 88 HB3 0.00 -0.00 0.00 -0.04 1.99 1.95 2dgoA3 GLU 88 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.21 2dgoA3 GLU 88 HG3 0.00 0.03 -0.45 -0.04 2.34 1.87 2dgoA3 ILE 89 H -0.02 0.27 -0.50 -0.55 8.25 7.45 2dgoA3 ILE 89 HA -0.01 -0.01 0.50 -0.75 4.18 3.92 2dgoA3 ILE 89 HB -0.03 0.26 -0.04 -0.04 1.89 2.03 2dgoA3 ILE 89 HG12 -0.02 -0.13 -0.05 -0.04 1.49 1.25 2dgoA3 ILE 89 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.13 2dgoA3 ILE 89 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.66 2dgoA3 ILE 89 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 2dgoA3 THR 90 H -0.00 0.05 0.16 -0.55 8.28 7.94 2dgoA3 THR 90 HA -0.02 0.31 0.85 -0.75 4.39 4.78 2dgoA3 THR 90 HB -0.01 0.18 -0.06 -0.04 4.32 4.39 2dgoA3 THR 90 HG23 0.00 -0.07 -0.03 -0.04 1.22 1.08 2dgoA3 THR 91 H -0.01 0.23 0.12 -0.55 8.28 8.06 2dgoA3 THR 91 HA -0.02 0.05 0.21 -0.75 4.39 3.88 2dgoA3 THR 91 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 2dgoA3 THR 91 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 2dgoA3 GLU 92 H -0.00 0.07 -0.24 -0.55 8.60 7.88 2dgoA3 GLU 92 HA 0.01 0.09 0.31 -0.75 4.29 3.95 2dgoA3 GLU 92 HB2 0.01 -0.08 0.06 -0.04 2.09 2.03 2dgoA3 GLU 92 HB3 0.01 0.08 -0.03 -0.04 1.99 2.00 2dgoA3 GLU 92 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2dgoA3 GLU 92 HG3 0.00 -0.06 0.04 -0.04 2.34 2.29 2dgoA3 ASP 93 H 0.01 0.03 -0.18 -0.55 8.40 7.72 2dgoA3 ASP 93 HA 0.03 0.04 0.30 -0.75 4.63 4.24 2dgoA3 ASP 93 HB2 0.01 0.13 0.16 -0.04 2.71 2.97 2dgoA3 ASP 93 HB3 0.02 0.05 -0.07 -0.04 2.70 2.65 2dgoA3 ILE 94 H 0.02 0.34 -0.34 -0.55 8.25 7.72 2dgoA3 ILE 94 HA 0.14 0.01 0.29 -0.75 4.18 3.87 2dgoA3 ILE 94 HB 0.01 0.13 0.07 -0.04 1.89 2.06 2dgoA3 ILE 94 HG12 0.03 -0.02 -0.11 -0.04 1.49 1.35 2dgoA3 ILE 94 HG13 -0.00 0.08 -0.16 -0.04 1.21 1.09 2dgoA3 ILE 94 HG23 0.04 -0.00 -0.23 -0.04 0.93 0.69 2dgoA3 ILE 94 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 2dgoA3 LYS 95 H 0.03 0.43 -0.02 -0.55 8.42 8.31 2dgoA3 LYS 95 HA 0.05 -0.01 0.28 -0.75 4.32 3.88 2dgoA3 LYS 95 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 2dgoA3 LYS 95 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 2dgoA3 LYS 95 HG2 -0.08 -0.01 -0.03 -0.04 1.46 1.30 2dgoA3 LYS 95 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.33 2dgoA3 LYS 95 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 2dgoA3 LYS 95 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.56 2dgoA3 LYS 95 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.85 2dgoA3 LYS 95 HE3 -0.01 0.01 -0.27 -0.04 2.99 2.68 2dgoA3 ALA 96 H 0.06 0.59 -0.40 -0.55 8.40 8.10 2dgoA3 ALA 96 HA 0.06 -0.03 0.38 -0.75 4.34 4.00 2dgoA3 ALA 96 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 2dgoA3 ALA 97 H 0.11 0.58 -0.17 -0.55 8.40 8.37 2dgoA3 ALA 97 HA 0.02 0.04 0.52 -0.75 4.34 4.16 2dgoA3 ALA 97 HB3 -0.18 0.02 0.07 -0.04 1.41 1.28 2dgoA3 PHE 98 H 0.39 0.44 -0.01 -0.55 8.34 8.61 2dgoA3 PHE 98 HA 0.21 0.10 0.55 -0.75 4.62 4.73 2dgoA3 PHE 98 HB2 0.06 0.00 -0.06 -0.04 3.15 3.11 2dgoA3 PHE 98 HB3 0.53 0.03 0.04 -0.04 3.06 3.61 2dgoA3 PHE 98 HD2 0.02 0.13 -0.06 -0.04 7.28 7.33 2dgoA3 PHE 98 HE2 -0.12 -0.03 -0.16 -0.04 7.38 7.03 2dgoA3 PHE 98 HZ -0.13 0.01 -0.19 -0.04 7.32 6.97 2dgoA3 ALA 99 H 0.21 0.14 -0.81 -0.55 8.40 7.39 2dgoA3 ALA 99 HA 0.11 -0.02 0.39 -0.75 4.34 4.07 2dgoA3 ALA 99 HB3 0.08 -0.04 0.07 -0.04 1.41 1.48 2dgoA3 PRO 100 HA 0.01 0.03 0.36 -0.51 4.44 4.32 2dgoA3 PRO 100 HB2 -0.22 0.01 0.04 -0.04 2.28 2.06 2dgoA3 PRO 100 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 2dgoA3 PRO 100 HG2 0.00 0.10 -0.04 -0.04 2.03 2.05 2dgoA3 PRO 100 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 2dgoA3 PRO 100 HD2 0.23 0.16 -0.26 -0.04 3.68 3.77 2dgoA3 PRO 100 HD3 0.09 0.12 0.12 -0.04 3.65 3.94 2dgoA3 PHE 101 H 0.36 0.20 -1.22 -0.55 8.34 7.12 2dgoA3 PHE 101 HA 0.07 0.09 0.71 -0.75 4.62 4.75 2dgoA3 PHE 101 HB2 0.24 0.09 0.03 -0.04 3.15 3.47 2dgoA3 PHE 101 HB3 0.11 0.04 0.13 -0.04 3.06 3.29 2dgoA3 PHE 101 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 2dgoA3 PHE 101 HE2 -0.07 0.03 -0.02 -0.04 7.38 7.27 2dgoA3 PHE 101 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.11 2dgoA3 GLY 102 H 0.24 0.39 -0.27 -0.55 8.43 8.24 2dgoA3 GLY 102 HA2 0.19 -0.12 0.32 -0.51 4.01 3.90 2dgoA3 GLY 102 HA3 0.34 0.07 0.71 -0.51 4.01 4.61 2dgoA3 ARG 103 H 0.15 0.05 0.15 -0.55 8.46 8.25 2dgoA3 ARG 103 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2dgoA3 ARG 103 HB2 0.28 -0.09 0.19 -0.04 1.90 2.24 2dgoA3 ARG 103 HB3 0.13 0.06 0.01 -0.04 1.80 1.97 2dgoA3 ARG 103 HG2 0.15 0.03 0.08 -0.04 1.67 1.89 2dgoA3 ARG 103 HG3 0.13 -0.00 0.12 -0.04 1.67 1.87 2dgoA3 ARG 103 HD2 0.29 -0.04 0.08 -0.04 3.22 3.51 2dgoA3 ARG 103 HD3 0.26 0.04 0.05 -0.04 3.22 3.53 2dgoA3 ILE 104 H -0.17 0.11 0.25 -0.55 8.25 7.89 2dgoA3 ILE 104 HA -0.65 0.22 0.95 -0.75 4.18 3.94 2dgoA3 ILE 104 HB -0.22 -0.07 0.03 -0.04 1.89 1.59 2dgoA3 ILE 104 HG12 -0.76 0.04 -0.15 -0.04 1.49 0.57 2dgoA3 ILE 104 HG13 -0.18 0.15 0.02 -0.04 1.21 1.16 2dgoA3 ILE 104 HG23 -0.45 -0.03 -0.11 -0.04 0.93 0.30 2dgoA3 ILE 104 HD13 -0.03 -0.07 -0.24 -0.04 0.88 0.51 2dgoA3 SER 105 H -0.45 0.38 0.14 -0.55 8.46 7.98 2dgoA3 SER 105 HA -0.08 0.23 0.89 -0.75 4.49 4.77 2dgoA3 SER 105 HB2 0.16 0.01 -0.05 -0.04 3.95 4.04 2dgoA3 SER 105 HB3 -0.08 0.03 -0.06 -0.04 3.93 3.78 2dgoA3 ASP 106 H -0.07 0.09 0.08 -0.55 8.40 7.94 2dgoA3 ASP 106 HA 0.01 0.21 0.83 -0.75 4.63 4.92 2dgoA3 ASP 106 HB2 0.10 0.01 -0.03 -0.04 2.71 2.75 2dgoA3 ASP 106 HB3 0.13 -0.08 0.14 -0.04 2.70 2.85 2dgoA3 ALA 107 H -0.02 0.32 0.10 -0.55 8.40 8.25 2dgoA3 ALA 107 HA -0.03 0.39 1.05 -0.75 4.34 5.01 2dgoA3 ALA 107 HB3 -0.09 0.01 -0.04 -0.04 1.41 1.25 2dgoA3 ARG 108 H 0.03 0.61 0.34 -0.55 8.46 8.89 2dgoA3 ARG 108 HA -0.00 0.05 0.59 -0.75 4.34 4.23 2dgoA3 ARG 108 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 2dgoA3 ARG 108 HB3 0.02 0.10 -0.27 -0.04 1.80 1.62 2dgoA3 ARG 108 HG2 0.10 -0.01 -0.15 -0.04 1.67 1.57 2dgoA3 ARG 108 HG3 0.14 -0.08 -0.31 -0.04 1.67 1.38 2dgoA3 ARG 108 HD2 0.07 0.01 -0.20 -0.04 3.22 3.05 2dgoA3 ARG 108 HD3 0.03 0.04 -0.10 -0.04 3.22 3.14 2dgoA3 VAL 109 H -0.02 0.17 0.12 -0.55 8.24 7.96 2dgoA3 VAL 109 HA -0.09 0.11 1.01 -0.75 4.13 4.41 2dgoA3 VAL 109 HB -0.05 -0.05 0.08 -0.04 2.12 2.06 2dgoA3 VAL 109 HG13 -0.11 0.08 -0.25 -0.04 0.97 0.65 2dgoA3 VAL 109 HG23 -0.04 -0.05 -0.42 -0.04 0.95 0.39 2dgoA3 VAL 110 H -0.20 0.30 0.36 -0.55 8.24 8.15 2dgoA3 VAL 110 HA -0.07 -0.01 0.36 -0.75 4.13 3.66 2dgoA3 VAL 110 HB -1.01 0.02 0.18 -0.04 2.12 1.27 2dgoA3 VAL 110 HG13 -0.22 -0.01 -0.08 -0.04 0.97 0.62 2dgoA3 VAL 110 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 2dgoA3 LYS 111 H -0.07 0.20 0.21 -0.55 8.42 8.20 2dgoA3 LYS 111 HA -0.10 0.05 0.89 -0.75 4.32 4.40 2dgoA3 LYS 111 HB2 -0.04 -0.02 -0.04 -0.04 1.87 1.73 2dgoA3 LYS 111 HB3 -0.03 -0.02 -0.33 -0.04 1.79 1.36 2dgoA3 LYS 111 HG2 -0.05 -0.10 -0.73 -0.04 1.46 0.54 2dgoA3 LYS 111 HG3 -0.07 0.16 -0.41 -0.04 1.46 1.10 2dgoA3 LYS 111 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.52 2dgoA3 LYS 111 HD3 -0.03 0.20 -0.06 -0.04 1.68 1.75 2dgoA3 LYS 111 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 2dgoA3 LYS 111 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2dgoA3 ASP 112 H -0.04 0.60 0.19 -0.55 8.40 8.61 2dgoA3 ASP 112 HA 0.00 0.09 0.49 -0.75 4.63 4.46 2dgoA3 ASP 112 HB2 -0.00 0.22 0.19 -0.04 2.71 3.07 2dgoA3 ASP 112 HB3 -0.01 -0.25 0.29 -0.04 2.70 2.69 2dgoA3 MET 113 H 0.01 0.20 0.25 -0.55 8.47 8.38 2dgoA3 MET 113 HA 0.00 0.18 0.50 -0.75 4.52 4.46 2dgoA3 MET 113 HB2 0.01 0.05 0.17 -0.04 2.15 2.33 2dgoA3 MET 113 HB3 0.01 0.04 0.15 -0.04 2.03 2.19 2dgoA3 MET 113 HG2 0.02 -0.08 0.09 -0.04 2.63 2.62 2dgoA3 MET 113 HG3 0.01 0.04 -0.20 -0.04 2.56 2.37 2dgoA3 MET 113 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2dgoA3 ALA 114 H 0.00 -0.18 -0.49 -0.55 8.40 7.19 2dgoA3 ALA 114 HA 0.00 0.26 0.83 -0.75 4.34 4.68 2dgoA3 ALA 114 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 2dgoA3 THR 115 H -0.00 -0.19 0.01 -0.55 8.28 7.55 2dgoA3 THR 115 HA -0.00 0.29 0.90 -0.75 4.39 4.82 2dgoA3 THR 115 HB -0.00 0.07 0.05 -0.04 4.32 4.40 2dgoA3 THR 115 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.03 2dgoA3 GLY 116 H -0.01 -0.03 0.14 -0.55 8.43 7.99 2dgoA3 GLY 116 HA2 -0.01 0.18 0.27 -0.51 4.01 3.93 2dgoA3 GLY 116 HA3 -0.01 0.14 0.57 -0.51 4.01 4.19 2dgoA3 LYS 117 H -0.01 -0.10 -0.01 -0.55 8.42 7.74 2dgoA3 LYS 117 HA -0.02 0.21 0.73 -0.75 4.32 4.48 2dgoA3 LYS 117 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.77 2dgoA3 LYS 117 HB3 -0.02 0.10 0.03 -0.04 1.79 1.87 2dgoA3 LYS 117 HG2 -0.01 -0.07 -0.27 -0.04 1.46 1.08 2dgoA3 LYS 117 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.38 2dgoA3 LYS 117 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2dgoA3 LYS 117 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 2dgoA3 LYS 117 HE2 -0.01 0.10 -0.11 -0.04 2.99 2.94 2dgoA3 LYS 117 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2dgoA3 SER 118 H -0.03 0.17 0.16 -0.55 8.46 8.21 2dgoA3 SER 118 HA -0.07 0.08 0.40 -0.75 4.49 4.14 2dgoA3 SER 118 HB2 -0.04 0.02 0.17 -0.04 3.95 4.06 2dgoA3 SER 118 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 2dgoA3 LYS 119 H -0.14 0.56 0.49 -0.55 8.42 8.77 2dgoA3 LYS 119 HA -0.05 0.02 0.46 -0.75 4.32 4.00 2dgoA3 LYS 119 HB2 -0.42 0.19 -0.14 -0.04 1.87 1.46 2dgoA3 LYS 119 HB3 -0.30 -0.05 -0.06 -0.04 1.79 1.34 2dgoA3 LYS 119 HG2 -0.03 -0.00 0.00 -0.04 1.46 1.39 2dgoA3 LYS 119 HG3 -0.10 -0.18 -0.38 -0.04 1.46 0.76 2dgoA3 LYS 119 HD2 -0.10 0.01 -0.13 -0.04 1.69 1.43 2dgoA3 LYS 119 HD3 0.16 0.03 -0.05 -0.04 1.68 1.77 2dgoA3 LYS 119 HE2 0.04 -0.10 -0.05 -0.04 2.99 2.83 2dgoA3 LYS 119 HE3 0.02 0.10 -0.23 -0.04 2.99 2.85 2dgoA3 GLY 120 H -0.23 0.23 -0.05 -0.55 8.43 7.83 2dgoA3 GLY 120 HA2 -0.05 0.19 0.26 -0.51 4.01 3.90 2dgoA3 GLY 120 HA3 0.03 0.12 0.70 -0.51 4.01 4.35 2dgoA3 TYR 121 H -0.33 0.07 0.08 -0.55 8.29 7.56 2dgoA3 TYR 121 HA -0.18 0.36 1.08 -0.75 4.56 5.07 2dgoA3 TYR 121 HB2 -0.09 0.08 0.08 -0.04 3.06 3.08 2dgoA3 TYR 121 HB3 0.03 -0.07 0.09 -0.04 2.98 2.99 2dgoA3 TYR 121 HD2 -0.11 0.02 -0.09 -0.04 7.15 6.93 2dgoA3 TYR 121 HE2 0.05 0.03 -0.05 -0.04 6.85 6.83 2dgoA3 GLY 122 H -0.23 0.78 0.47 -0.55 8.43 8.90 2dgoA3 GLY 122 HA2 -0.25 -0.11 1.07 -0.51 4.01 4.21 2dgoA3 GLY 122 HA3 -0.16 0.06 0.42 -0.51 4.01 3.81 2dgoA3 PHE 123 H 0.02 0.64 0.42 -0.55 8.34 8.86 2dgoA3 PHE 123 HA 0.02 0.37 1.15 -0.75 4.62 5.42 2dgoA3 PHE 123 HB2 0.00 -0.05 0.08 -0.04 3.15 3.14 2dgoA3 PHE 123 HB3 0.04 -0.02 0.01 -0.04 3.06 3.05 2dgoA3 PHE 123 HD2 0.08 0.00 -0.07 -0.04 7.28 7.25 2dgoA3 PHE 123 HE2 0.14 0.00 -0.08 -0.04 7.38 7.39 2dgoA3 PHE 123 HZ 0.15 0.02 -0.08 -0.04 7.32 7.37 2dgoA3 VAL 124 H 0.14 0.47 0.33 -0.55 8.24 8.63 2dgoA3 VAL 124 HA -0.12 0.22 1.05 -0.75 4.13 4.53 2dgoA3 VAL 124 HB -0.38 -0.01 0.07 -0.04 2.12 1.75 2dgoA3 VAL 124 HG13 -0.64 0.03 -0.19 -0.04 0.97 0.13 2dgoA3 VAL 124 HG23 -0.44 -0.03 -0.35 -0.04 0.95 0.10 2dgoA3 SER 125 H -0.11 0.63 0.28 -0.55 8.46 8.71 2dgoA3 SER 125 HA 0.19 0.35 1.02 -0.75 4.49 5.29 2dgoA3 SER 125 HB2 0.32 0.01 -0.01 -0.04 3.95 4.22 2dgoA3 SER 125 HB3 0.02 -0.28 0.13 -0.04 3.93 3.75 2dgoA3 PHE 126 H 0.24 0.51 0.27 -0.55 8.34 8.81 2dgoA3 PHE 126 HA -0.33 0.24 1.01 -0.75 4.62 4.79 2dgoA3 PHE 126 HB2 0.02 0.13 0.06 -0.04 3.15 3.32 2dgoA3 PHE 126 HB3 -0.05 -0.07 0.00 -0.04 3.06 2.90 2dgoA3 PHE 126 HD2 0.01 0.02 -0.22 -0.04 7.28 7.05 2dgoA3 PHE 126 HE2 0.00 0.13 -0.16 -0.04 7.38 7.31 2dgoA3 PHE 126 HZ -0.13 -0.07 -0.11 -0.04 7.32 6.96 2dgoA3 PHE 127 H -0.37 0.41 0.19 -0.55 8.34 8.01 2dgoA3 PHE 127 HA -0.51 -0.04 0.43 -0.75 4.62 3.74 2dgoA3 PHE 127 HB2 0.03 0.00 0.17 -0.04 3.15 3.30 2dgoA3 PHE 127 HB3 -0.01 -0.02 0.07 -0.04 3.06 3.06 2dgoA3 PHE 127 HD2 -0.06 -0.07 0.05 -0.04 7.28 7.16 2dgoA3 PHE 127 HE2 0.06 -0.05 0.00 -0.04 7.38 7.35 2dgoA3 PHE 127 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2dgoA3 ASN 128 H 0.20 0.07 -0.08 -0.55 8.53 8.17 2dgoA3 ASN 128 HA 0.16 0.27 0.93 -0.75 4.76 5.36 2dgoA3 ASN 128 HB2 0.07 -0.10 0.01 -0.04 2.88 2.82 2dgoA3 ASN 128 HB3 -0.21 -0.06 0.14 -0.04 2.79 2.62 2dgoA3 ASN 128 HD21 0.25 -0.10 0.02 -0.04 7.03 7.16 2dgoA3 ASN 128 HD22 0.19 0.14 -0.01 -0.04 7.74 8.02 2dgoA3 LYS 129 H -0.66 0.18 0.15 -0.55 8.42 7.54 2dgoA3 LYS 129 HA -0.90 0.16 0.50 -0.75 4.32 3.33 2dgoA3 LYS 129 HB2 -2.33 0.09 0.12 -0.04 1.87 -0.30 2dgoA3 LYS 129 HB3 -1.86 -0.06 0.20 -0.04 1.79 0.03 2dgoA3 LYS 129 HG2 -0.62 0.04 -0.01 -0.04 1.46 0.83 2dgoA3 LYS 129 HG3 -0.35 -0.06 -0.24 -0.04 1.46 0.77 2dgoA3 LYS 129 HD2 -0.49 -0.02 0.04 -0.04 1.69 1.18 2dgoA3 LYS 129 HD3 -1.58 0.04 0.01 -0.04 1.68 0.10 2dgoA3 LYS 129 HE2 -0.31 0.02 -0.01 -0.04 2.99 2.66 2dgoA3 LYS 129 HE3 0.20 -0.02 -0.01 -0.04 2.99 3.11 2dgoA3 TRP 130 H -1.61 0.14 0.07 -0.55 7.97 6.03 2dgoA3 TRP 130 HA -0.04 0.04 0.36 -0.75 4.62 4.23 2dgoA3 TRP 130 HB2 0.02 0.07 0.03 -0.04 3.23 3.31 2dgoA3 TRP 130 HB3 0.00 0.07 0.07 -0.04 3.23 3.33 2dgoA3 TRP 130 HD1 0.05 0.07 0.04 -0.04 7.22 7.34 2dgoA3 TRP 130 HE1 0.05 0.11 0.06 -0.04 10.20 10.38 2dgoA3 TRP 130 HE3 -0.03 -0.01 0.03 -0.04 7.59 7.55 2dgoA3 TRP 130 HZ2 0.02 0.05 0.05 -0.04 7.44 7.52 2dgoA3 TRP 130 HZ3 -0.03 0.03 0.02 -0.04 7.13 7.11 2dgoA3 TRP 130 HH2 -0.01 0.04 0.03 -0.04 7.19 7.21 2dgoA3 ASP 131 H 0.16 0.02 -0.29 -0.55 8.40 7.74 2dgoA3 ASP 131 HA 0.15 0.19 0.38 -0.75 4.63 4.59 2dgoA3 ASP 131 HB2 0.14 -0.01 -0.04 -0.04 2.71 2.76 2dgoA3 ASP 131 HB3 0.32 0.12 -0.01 -0.04 2.70 3.09 2dgoA3 ALA 132 H -0.24 0.32 -0.62 -0.55 8.40 7.31 2dgoA3 ALA 132 HA -1.41 0.09 0.55 -0.75 4.34 2.82 2dgoA3 ALA 132 HB3 -0.39 0.03 0.08 -0.04 1.41 1.09 2dgoA3 GLU 133 H -0.13 0.45 0.14 -0.55 8.60 8.51 2dgoA3 GLU 133 HA -0.35 -0.02 0.34 -0.75 4.29 3.51 2dgoA3 GLU 133 HB2 0.13 -0.02 0.14 -0.04 2.09 2.30 2dgoA3 GLU 133 HB3 0.08 0.01 -0.04 -0.04 1.99 2.00 2dgoA3 GLU 133 HG2 0.21 0.00 0.03 -0.04 2.34 2.53 2dgoA3 GLU 133 HG3 0.34 -0.01 -0.03 -0.04 2.34 2.59 2dgoA3 ASN 134 H 0.03 0.61 -0.11 -0.55 8.53 8.52 2dgoA3 ASN 134 HA 0.05 -0.04 0.31 -0.75 4.76 4.33 2dgoA3 ASN 134 HB2 0.12 -0.05 -0.01 -0.04 2.88 2.90 2dgoA3 ASN 134 HB3 0.18 0.19 -0.03 -0.04 2.79 3.09 2dgoA3 ASN 134 HD21 0.18 0.12 -0.02 -0.04 7.03 7.27 2dgoA3 ASN 134 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.71 2dgoA3 ALA 135 H -0.09 0.41 -0.48 -0.55 8.40 7.69 2dgoA3 ALA 135 HA -0.47 -0.06 0.54 -0.75 4.34 3.59 2dgoA3 ALA 135 HB3 -0.22 0.05 0.10 -0.04 1.41 1.30 2dgoA3 ILE 136 H -0.24 0.59 0.07 -0.55 8.25 8.12 2dgoA3 ILE 136 HA -0.16 -0.07 0.21 -0.75 4.18 3.40 2dgoA3 ILE 136 HB -0.40 0.11 0.08 -0.04 1.89 1.64 2dgoA3 ILE 136 HG12 -0.41 -0.06 -0.11 -0.04 1.49 0.88 2dgoA3 ILE 136 HG13 -0.48 0.17 -0.12 -0.04 1.21 0.74 2dgoA3 ILE 136 HG23 -0.39 -0.00 -0.20 -0.04 0.93 0.29 2dgoA3 ILE 136 HD13 -1.62 -0.04 -0.14 -0.04 0.88 -0.97 2dgoA3 GLN 137 H -0.12 0.37 -0.69 -0.55 8.47 7.48 2dgoA3 GLN 137 HA -0.07 0.08 0.63 -0.75 4.36 4.25 2dgoA3 GLN 137 HB2 -0.01 0.04 0.11 -0.04 2.15 2.24 2dgoA3 GLN 137 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.94 2dgoA3 GLN 137 HG2 -0.03 -0.05 -0.05 -0.04 2.40 2.22 2dgoA3 GLN 137 HG3 -0.08 0.14 -0.05 -0.04 2.39 2.35 2dgoA3 GLN 137 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.85 2dgoA3 GLN 137 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2dgoA3 GLN 138 H -0.04 0.45 0.17 -0.55 8.47 8.51 2dgoA3 GLN 138 HA 0.01 0.04 0.48 -0.75 4.36 4.14 2dgoA3 GLN 138 HB2 0.13 -0.07 0.22 -0.04 2.15 2.39 2dgoA3 GLN 138 HB3 0.18 -0.05 0.03 -0.04 2.02 2.14 2dgoA3 GLN 138 HG2 0.07 0.05 0.20 -0.04 2.40 2.68 2dgoA3 GLN 138 HG3 0.25 -0.05 0.06 -0.04 2.39 2.60 2dgoA3 GLN 138 HE21 0.07 -0.01 0.01 -0.04 6.97 7.00 2dgoA3 GLN 138 HE22 0.04 -0.04 -0.00 -0.04 7.69 7.65 2dgoA3 MET 139 H -0.36 0.21 0.20 -0.55 8.47 7.97 2dgoA3 MET 139 HA -0.33 -0.03 0.26 -0.75 4.52 3.66 2dgoA3 MET 139 HB2 -0.39 0.06 -0.25 -0.04 2.15 1.53 2dgoA3 MET 139 HB3 -0.64 -0.09 -0.14 -0.04 2.03 1.12 2dgoA3 MET 139 HG2 -1.60 -0.02 0.07 -0.04 2.63 1.04 2dgoA3 MET 139 HG3 -1.63 -0.04 -0.12 -0.04 2.56 0.72 2dgoA3 MET 139 HE3 -0.58 -0.03 -0.09 -0.04 2.10 1.36 2dgoA3 GLY 140 H -0.14 0.28 -0.90 -0.55 8.43 7.13 2dgoA3 GLY 140 HA2 -0.08 -0.27 0.47 -0.51 4.01 3.62 2dgoA3 GLY 140 HA3 -0.07 0.24 0.37 -0.51 4.01 4.04 2dgoA3 GLY 141 H -0.07 0.30 0.47 -0.55 8.43 8.58 2dgoA3 GLY 141 HA2 -0.04 -0.05 0.47 -0.51 4.01 3.88 2dgoA3 GLY 141 HA3 -0.00 0.14 0.87 -0.51 4.01 4.51 2dgoA3 GLN 142 H -0.06 0.39 0.18 -0.55 8.47 8.44 2dgoA3 GLN 142 HA 0.14 0.13 0.70 -0.75 4.36 4.58 2dgoA3 GLN 142 HB2 -0.09 0.10 0.08 -0.04 2.15 2.20 2dgoA3 GLN 142 HB3 0.02 -0.10 0.00 -0.04 2.02 1.91 2dgoA3 GLN 142 HG2 -0.02 0.28 -0.23 -0.04 2.40 2.38 2dgoA3 GLN 142 HG3 -0.07 -0.11 -0.14 -0.04 2.39 2.03 2dgoA3 GLN 142 HE21 0.03 0.24 -0.10 -0.04 6.97 7.11 2dgoA3 GLN 142 HE22 0.05 -0.10 -0.05 -0.04 7.69 7.55 2dgoA3 TRP 143 H 0.29 0.17 0.07 -0.55 7.97 7.96 2dgoA3 TRP 143 HA -0.03 0.20 0.67 -0.75 4.62 4.70 2dgoA3 TRP 143 HB2 -0.02 -0.01 0.08 -0.04 3.23 3.24 2dgoA3 TRP 143 HB3 -0.02 -0.02 -0.23 -0.04 3.23 2.93 2dgoA3 TRP 143 HD1 -0.02 0.06 -0.16 -0.04 7.22 7.05 2dgoA3 TRP 143 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 2dgoA3 TRP 143 HE3 -0.01 -0.03 -0.46 -0.04 7.59 7.04 2dgoA3 TRP 143 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 2dgoA3 TRP 143 HZ3 -0.01 0.16 -0.09 -0.04 7.13 7.15 2dgoA3 TRP 143 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 2dgoA3 LEU 144 H -0.06 0.61 0.17 -0.55 8.37 8.55 2dgoA3 LEU 144 HA 0.04 0.13 0.79 -0.75 4.35 4.55 2dgoA3 LEU 144 HB2 -0.04 0.04 -0.08 -0.04 1.64 1.52 2dgoA3 LEU 144 HB3 -0.05 0.09 0.09 -0.04 1.64 1.73 2dgoA3 LEU 144 HG 0.00 -0.08 -0.28 -0.04 1.64 1.24 2dgoA3 LEU 144 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2dgoA3 LEU 144 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 2dgoA3 GLY 145 H 0.05 0.22 0.08 -0.55 8.43 8.24 2dgoA3 GLY 145 HA2 0.04 0.03 0.38 -0.51 4.01 3.96 2dgoA3 GLY 145 HA3 0.03 0.01 0.44 -0.51 4.01 3.98 2dgoA3 GLY 146 H 0.05 0.41 0.36 -0.55 8.43 8.70 2dgoA3 GLY 146 HA2 0.23 0.14 0.48 -0.51 4.01 4.35 2dgoA3 GLY 146 HA3 0.11 -0.02 0.30 -0.51 4.01 3.89 2dgoA3 ARG 147 H 0.01 0.41 0.16 -0.55 8.46 8.49 2dgoA3 ARG 147 HA -0.73 0.10 0.67 -0.75 4.34 3.62 2dgoA3 ARG 147 HB2 -0.14 -0.15 0.01 -0.04 1.90 1.58 2dgoA3 ARG 147 HB3 -0.30 0.17 0.06 -0.04 1.80 1.69 2dgoA3 ARG 147 HG2 -0.21 -0.02 0.13 -0.04 1.67 1.54 2dgoA3 ARG 147 HG3 -0.05 0.16 -0.17 -0.04 1.67 1.57 2dgoA3 ARG 147 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2dgoA3 ARG 147 HD3 -0.07 -0.11 -0.06 -0.04 3.22 2.94 2dgoA3 GLN 148 H -1.20 0.05 0.16 -0.55 8.47 6.93 2dgoA3 GLN 148 HA -0.81 0.19 0.50 -0.75 4.36 3.48 2dgoA3 GLN 148 HB2 -0.60 -0.09 0.12 -0.04 2.15 1.54 2dgoA3 GLN 148 HB3 -0.36 0.06 0.05 -0.04 2.02 1.73 2dgoA3 GLN 148 HG2 -0.71 0.11 -0.16 -0.04 2.40 1.60 2dgoA3 GLN 148 HG3 -1.39 -0.09 0.00 -0.04 2.39 0.87 2dgoA3 GLN 148 HE21 0.09 0.31 -0.00 -0.04 6.97 7.32 2dgoA3 GLN 148 HE22 0.07 -0.05 0.05 -0.04 7.69 7.71 2dgoA3 ILE 149 H -0.22 0.35 0.34 -0.55 8.25 8.17 2dgoA3 ILE 149 HA -0.16 0.38 0.98 -0.75 4.18 4.62 2dgoA3 ILE 149 HB -0.11 -0.05 0.02 -0.04 1.89 1.71 2dgoA3 ILE 149 HG12 -0.12 0.16 0.06 -0.04 1.49 1.56 2dgoA3 ILE 149 HG13 -0.12 -0.13 -0.09 -0.04 1.21 0.84 2dgoA3 ILE 149 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.65 2dgoA3 ILE 149 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 2dgoA3 ARG 150 H -0.16 0.77 0.27 -0.55 8.46 8.79 2dgoA3 ARG 150 HA -0.07 0.15 1.05 -0.75 4.34 4.71 2dgoA3 ARG 150 HB2 0.02 0.06 -0.00 -0.04 1.90 1.93 2dgoA3 ARG 150 HB3 -0.05 0.01 -0.11 -0.04 1.80 1.60 2dgoA3 ARG 150 HG2 -0.24 -0.18 0.21 -0.04 1.67 1.41 2dgoA3 ARG 150 HG3 0.05 0.05 -0.16 -0.04 1.67 1.56 2dgoA3 ARG 150 HD2 0.05 0.04 -0.12 -0.04 3.22 3.15 2dgoA3 ARG 150 HD3 0.23 -0.10 -0.06 -0.04 3.22 3.25 2dgoA3 THR 151 H -0.06 0.19 0.18 -0.55 8.28 8.04 2dgoA3 THR 151 HA -0.11 0.46 1.08 -0.75 4.39 5.06 2dgoA3 THR 151 HB -0.04 -0.05 -0.03 -0.04 4.32 4.17 2dgoA3 THR 151 HG23 0.09 0.01 -0.34 -0.04 1.22 0.94 2dgoA3 ASN 152 H 0.07 0.51 0.35 -0.55 8.53 8.91 2dgoA3 ASN 152 HA -0.10 0.13 0.57 -0.75 4.76 4.61 2dgoA3 ASN 152 HB2 0.20 0.06 -0.38 -0.04 2.88 2.72 2dgoA3 ASN 152 HB3 0.31 0.01 -0.14 -0.04 2.79 2.93 2dgoA3 ASN 152 HD21 0.05 0.07 -0.04 -0.04 7.03 7.08 2dgoA3 ASN 152 HD22 0.10 -0.01 0.04 -0.04 7.74 7.82 2dgoA3 TRP 153 H 0.10 0.16 0.15 -0.55 7.97 7.83 2dgoA3 TRP 153 HA 0.10 0.02 0.57 -0.75 4.62 4.56 2dgoA3 TRP 153 HB2 0.04 -0.01 0.18 -0.04 3.23 3.40 2dgoA3 TRP 153 HB3 0.06 0.20 0.01 -0.04 3.23 3.46 2dgoA3 TRP 153 HD1 0.02 0.01 0.05 -0.04 7.22 7.27 2dgoA3 TRP 153 HE1 0.01 -0.00 0.01 -0.04 10.20 10.17 2dgoA3 TRP 153 HE3 0.08 0.01 0.17 -0.04 7.59 7.81 2dgoA3 TRP 153 HZ2 -0.06 -0.03 -0.01 -0.04 7.44 7.31 2dgoA3 TRP 153 HZ3 0.02 0.04 -0.01 -0.04 7.13 7.14 2dgoA3 TRP 153 HH2 -0.21 -0.06 0.00 -0.04 7.19 6.88 2dgoA3 ALA 154 H 0.51 0.19 0.24 -0.55 8.40 8.80 2dgoA3 ALA 154 HA 0.27 0.11 0.48 -0.75 4.34 4.44 2dgoA3 ALA 154 HB3 0.42 0.01 -0.21 -0.04 1.41 1.59 2dgoA3 THR 155 H 0.30 0.03 0.07 -0.55 8.28 8.13 2dgoA3 THR 155 HA 0.08 0.10 0.50 -0.75 4.39 4.31 2dgoA3 THR 155 HB 0.17 -0.03 0.11 -0.04 4.32 4.53 2dgoA3 THR 155 HG23 0.07 -0.01 0.04 -0.04 1.22 1.28 2dgoA3 ARG 156 H 0.02 0.23 0.19 -0.55 8.46 8.35 2dgoA3 ARG 156 HA -0.04 0.04 0.45 -0.75 4.34 4.04 2dgoA3 ARG 156 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2dgoA3 ARG 156 HB3 0.03 0.20 -0.23 -0.04 1.80 1.77 2dgoA3 ARG 156 HG2 0.02 0.06 -0.16 -0.04 1.67 1.56 2dgoA3 ARG 156 HG3 0.00 -0.03 -0.20 -0.04 1.67 1.40 2dgoA3 ARG 156 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2dgoA3 ARG 156 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 2dgoA3 LYS 157 H -0.03 0.21 0.15 -0.55 8.42 8.20 2dgoA3 LYS 157 HA -0.01 0.19 0.86 -0.75 4.32 4.59 2dgoA3 LYS 157 HB2 -0.03 -0.07 -0.00 -0.04 1.87 1.73 2dgoA3 LYS 157 HB3 -0.02 0.13 0.04 -0.04 1.79 1.90 2dgoA3 LYS 157 HG2 -0.02 -0.05 -0.42 -0.04 1.46 0.93 2dgoA3 LYS 157 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 2dgoA3 LYS 157 HD2 -0.01 0.07 0.19 -0.04 1.69 1.89 2dgoA3 LYS 157 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2dgoA3 LYS 157 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.90 2dgoA3 LYS 157 HE3 -0.01 0.07 0.04 -0.04 2.99 3.05 2dgoA3 PRO 158 HA -0.01 0.07 0.46 -0.51 4.44 4.45 2dgoA3 PRO 158 HB2 -0.01 0.15 0.00 -0.04 2.28 2.38 2dgoA3 PRO 158 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.06 2dgoA3 PRO 158 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2dgoA3 PRO 158 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2dgoA3 PRO 158 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2dgoA3 PRO 158 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 2dgoA3 PRO 159 HA -0.01 0.04 0.44 -0.51 4.44 4.40 2dgoA3 PRO 159 HB2 -0.00 0.12 0.01 -0.04 2.28 2.37 2dgoA3 PRO 159 HB3 -0.00 0.00 0.13 -0.04 2.02 2.11 2dgoA3 PRO 159 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 2dgoA3 PRO 159 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2dgoA3 PRO 159 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 2dgoA3 PRO 159 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 2dgoA3 ALA 160 H -0.00 0.05 0.14 -0.55 8.40 8.04 2dgoA3 ALA 160 HA -0.00 0.16 0.56 -0.75 4.34 4.30 2dgoA3 ALA 160 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 2dgoA3 PRO 161 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2dgoA3 PRO 161 HB2 0.01 0.05 -0.08 -0.04 2.28 2.22 2dgoA3 PRO 161 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dgoA3 PRO 161 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2dgoA3 PRO 161 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2dgoA3 PRO 161 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2dgoA3 PRO 161 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 2dgoA3 LYS 162 H 0.00 0.12 0.17 -0.55 8.42 8.16 2dgoA3 LYS 162 HA 0.01 0.05 0.46 -0.75 4.32 4.09 2dgoA3 LYS 162 HB2 0.00 -0.02 0.20 -0.04 1.87 2.01 2dgoA3 LYS 162 HB3 0.01 -0.01 0.00 -0.04 1.79 1.75 2dgoA3 LYS 162 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 2dgoA3 LYS 162 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2dgoA3 LYS 162 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2dgoA3 LYS 162 HD3 0.00 0.03 0.11 -0.04 1.68 1.78 2dgoA3 LYS 162 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2dgoA3 LYS 162 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 2dgoA3 SER 163 H 0.01 0.26 0.24 -0.55 8.46 8.42 2dgoA3 SER 163 HA 0.02 0.09 0.77 -0.75 4.49 4.62 2dgoA3 SER 163 HB2 0.03 -0.00 -0.01 -0.04 3.95 3.93 2dgoA3 SER 163 HB3 0.02 0.04 -0.20 -0.04 3.93 3.75 2dgoA3 THR 164 H 0.03 0.22 0.17 -0.55 8.28 8.16 2dgoA3 THR 164 HA 0.06 0.20 0.84 -0.75 4.39 4.74 2dgoA3 THR 164 HB 0.03 0.03 -0.15 -0.04 4.32 4.19 2dgoA3 THR 164 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 2dgoA3 TYR 165 H 0.14 0.18 0.10 -0.55 8.29 8.16 2dgoA3 TYR 165 HA -0.00 0.18 0.94 -0.75 4.56 4.93 2dgoA3 TYR 165 HB2 0.00 -0.01 0.05 -0.04 3.06 3.07 2dgoA3 TYR 165 HB3 0.00 0.00 0.20 -0.04 2.98 3.15 2dgoA3 TYR 165 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.08 2dgoA3 TYR 165 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.79 2dgoA3 GLU 166 H -0.17 0.34 0.09 -0.55 8.60 8.32 2dgoA3 GLU 166 HA -0.10 0.06 0.45 -0.75 4.29 3.94 2dgoA3 GLU 166 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.02 2dgoA3 GLU 166 HB3 0.00 0.18 -0.13 -0.04 1.99 2.00 2dgoA3 GLU 166 HG2 -0.01 -0.08 -0.32 -0.04 2.34 1.90 2dgoA3 GLU 166 HG3 -0.03 0.02 -0.17 -0.04 2.34 2.11 2dgoA3 SER 167 H -0.08 0.22 0.07 -0.55 8.46 8.13 2dgoA3 SER 167 HA -0.06 0.11 0.69 -0.75 4.49 4.48 2dgoA3 SER 167 HB2 -0.07 0.01 -0.01 -0.04 3.95 3.85 2dgoA3 SER 167 HB3 -0.12 0.09 -0.10 -0.04 3.93 3.76 2dgoA3 ASN 168 H -0.03 0.26 0.08 -0.55 8.53 8.30 2dgoA3 ASN 168 HA -0.02 0.11 0.66 -0.75 4.76 4.75 2dgoA3 ASN 168 HB2 -0.02 0.01 -0.27 -0.04 2.88 2.56 2dgoA3 ASN 168 HB3 -0.01 -0.01 -0.00 -0.04 2.79 2.73 2dgoA3 ASN 168 HD21 -0.01 -0.02 -0.28 -0.04 7.03 6.69 2dgoA3 ASN 168 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 2dgoA3 THR 169 H -0.01 0.29 0.16 -0.55 8.28 8.17 2dgoA3 THR 169 HA -0.01 0.07 0.48 -0.75 4.39 4.18 2dgoA3 THR 169 HB -0.01 0.16 -0.12 -0.04 4.32 4.30 2dgoA3 THR 169 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 2dgoA3 LYS 170 H -0.01 0.20 0.13 -0.55 8.42 8.18 2dgoA3 LYS 170 HA -0.01 0.20 0.99 -0.75 4.32 4.74 2dgoA3 LYS 170 HB2 -0.00 0.00 0.15 -0.04 1.87 1.98 2dgoA3 LYS 170 HB3 -0.00 0.02 0.02 -0.04 1.79 1.78 2dgoA3 LYS 170 HG2 -0.01 -0.12 -0.28 -0.04 1.46 1.02 2dgoA3 LYS 170 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 2dgoA3 LYS 170 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2dgoA3 LYS 170 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 2dgoA3 LYS 170 HE2 -0.01 0.17 -0.10 -0.04 2.99 3.01 2dgoA3 LYS 170 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2dgoA3 GLN 171 H -0.01 0.33 0.13 -0.55 8.47 8.37 2dgoA3 GLN 171 HA -0.00 0.10 0.70 -0.75 4.36 4.40 2dgoA3 GLN 171 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 2dgoA3 GLN 171 HB3 -0.01 0.04 -0.28 -0.04 2.02 1.74 2dgoA3 GLN 171 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 2dgoA3 GLN 171 HG3 -0.01 0.05 -0.24 -0.04 2.39 2.15 2dgoA3 GLN 171 HE21 -0.01 0.00 -0.08 -0.04 6.97 6.85 2dgoA3 GLN 171 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.59 2dgoA3 SER 172 H -0.00 0.14 0.12 -0.55 8.46 8.18 2dgoA3 SER 172 HA -0.00 0.03 0.33 -0.75 4.49 4.09 2dgoA3 SER 172 HB2 -0.00 0.17 -0.06 -0.04 3.95 4.01 2dgoA3 SER 172 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 2dgoA3 GLY 173 H -0.00 -0.07 -0.33 -0.55 8.43 7.47 2dgoA3 GLY 173 HA2 -0.00 0.12 0.36 -0.51 4.01 3.98 2dgoA3 GLY 173 HA3 -0.00 0.00 0.25 -0.51 4.01 3.75 2dgoA3 PRO 174 HA -0.00 0.06 0.47 -0.51 4.44 4.46 2dgoA3 PRO 174 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 2dgoA3 PRO 174 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2dgoA3 PRO 174 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 2dgoA3 PRO 174 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 2dgoA3 PRO 174 HD2 -0.00 0.05 0.17 -0.04 3.68 3.85 2dgoA3 PRO 174 HD3 -0.00 0.14 0.16 -0.04 3.65 3.90 2dgoA3 SER 175 H -0.00 0.19 0.22 -0.55 8.46 8.32 2dgoA3 SER 175 HA -0.00 0.18 0.92 -0.75 4.49 4.84 2dgoA3 SER 175 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 2dgoA3 SER 175 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2dgoA3 SER 176 H -0.00 0.29 0.19 -0.55 8.46 8.39 2dgoA3 SER 176 HA -0.00 0.08 0.43 -0.75 4.49 4.25 2dgoA3 SER 176 HB2 -0.00 0.17 -0.29 -0.04 3.95 3.79 2dgoA3 SER 176 HB3 -0.00 0.00 -0.15 -0.04 3.93 3.74 2dgoA3 GLY 177 H -0.00 0.17 0.05 -0.55 8.43 8.11 2dgoA3 GLY 177 HA2 -0.00 0.05 0.21 -0.51 4.01 3.76 2dgoA3 GLY 177 HA3 -0.00 0.13 0.25 -0.51 4.01 3.88