============================================================================= 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 12.072 6.036 -0.513 -99.200 -91.000 PHE 16 1.000 6.525 10.385 -4.500 -99.200 -91.000 HIS 17 0.900 5.696 6.501 2.848 -99.200 -91.000 PHE 19 1.000 -5.793 1.972 2.097 -99.200 -91.000 PHE 36 1.000 1.010 -2.947 -4.347 -99.200 -91.000 PHE 39 1.000 2.059 -3.312 -10.946 -99.200 -91.000 TYR 59 0.840 -5.217 -1.036 8.046 -99.200 -91.000 PHE 61 1.000 0.322 1.941 6.118 -99.200 -91.000 PHE 64 1.000 5.476 1.005 -4.793 -99.200 -91.000 PHE 65 1.000 14.020 1.984 -3.788 -99.200 -91.000 TRP 68 1.040 8.219 8.346 -12.395 -99.200 -91.000 TRP6 68 1.020 7.205 10.465 -12.613 -99.200 -91.000 TRP 81 1.040 -9.879 -10.623 -7.845 -99.200 -91.000 TRP6 81 1.020 -11.138 -12.243 -6.680 -99.200 -91.000 TRP 91 1.040 -2.154 9.231 -4.555 -99.200 -91.000 TRP6 91 1.020 0.043 8.437 -4.886 -99.200 -91.000 TYR 103 0.840 -24.425 33.276 6.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgoA4 GLY 63 HA2 0.01 -0.08 0.23 -0.51 4.01 3.66 2dgoA4 GLY 63 HA3 0.01 -0.04 0.17 -0.51 4.01 3.64 2dgoA4 SER 64 H 0.01 0.21 0.14 -0.55 8.46 8.28 2dgoA4 SER 64 HA 0.01 0.10 0.58 -0.75 4.49 4.42 2dgoA4 SER 64 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 2dgoA4 SER 64 HB3 0.01 0.13 -0.15 -0.04 3.93 3.88 2dgoA4 SER 65 H 0.01 0.13 0.16 -0.55 8.46 8.22 2dgoA4 SER 65 HA 0.01 0.18 0.77 -0.75 4.49 4.70 2dgoA4 SER 65 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 2dgoA4 SER 65 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 2dgoA4 GLY 66 H 0.01 0.16 0.09 -0.55 8.43 8.15 2dgoA4 GLY 66 HA2 0.01 0.21 0.75 -0.51 4.01 4.47 2dgoA4 GLY 66 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 2dgoA4 SER 67 H 0.01 0.21 -0.53 -0.55 8.46 7.60 2dgoA4 SER 67 HA 0.01 0.14 0.76 -0.75 4.49 4.65 2dgoA4 SER 67 HB2 0.01 -0.01 -0.22 -0.04 3.95 3.69 2dgoA4 SER 67 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 2dgoA4 SER 68 H 0.01 0.18 0.09 -0.55 8.46 8.20 2dgoA4 SER 68 HA 0.02 0.13 0.81 -0.75 4.49 4.69 2dgoA4 SER 68 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 2dgoA4 SER 68 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 2dgoA4 GLY 69 H 0.02 0.14 0.01 -0.55 8.43 8.05 2dgoA4 GLY 69 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 2dgoA4 GLY 69 HA3 0.01 0.08 0.37 -0.51 4.01 3.97 2dgoA4 GLN 70 H 0.02 0.19 0.15 -0.55 8.47 8.28 2dgoA4 GLN 70 HA 0.01 0.22 0.97 -0.75 4.36 4.80 2dgoA4 GLN 70 HB2 0.03 0.01 0.05 -0.04 2.15 2.19 2dgoA4 GLN 70 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 2dgoA4 GLN 70 HG2 0.01 -0.18 -0.26 -0.04 2.40 1.92 2dgoA4 GLN 70 HG3 0.00 0.03 -0.04 -0.04 2.39 2.34 2dgoA4 GLN 70 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2dgoA4 GLN 70 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2dgoA4 LYS 71 H 0.00 0.21 0.07 -0.55 8.42 8.15 2dgoA4 LYS 71 HA 0.01 0.18 0.92 -0.75 4.32 4.68 2dgoA4 LYS 71 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 2dgoA4 LYS 71 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2dgoA4 LYS 71 HG2 0.01 0.04 -0.38 -0.04 1.46 1.09 2dgoA4 LYS 71 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.34 2dgoA4 LYS 71 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2dgoA4 LYS 71 HD3 0.01 0.05 0.10 -0.04 1.68 1.80 2dgoA4 LYS 71 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2dgoA4 LYS 71 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2dgoA4 LYS 72 H 0.01 0.25 0.09 -0.55 8.42 8.22 2dgoA4 LYS 72 HA -0.03 0.19 0.85 -0.75 4.32 4.58 2dgoA4 LYS 72 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 2dgoA4 LYS 72 HB3 -0.02 0.01 -0.14 -0.04 1.79 1.60 2dgoA4 LYS 72 HG2 0.05 -0.05 -0.09 -0.04 1.46 1.33 2dgoA4 LYS 72 HG3 0.02 0.05 -0.30 -0.04 1.46 1.19 2dgoA4 LYS 72 HD2 0.01 0.03 -0.07 -0.04 1.69 1.63 2dgoA4 LYS 72 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 2dgoA4 LYS 72 HE2 0.41 -0.01 -0.14 -0.04 2.99 3.21 2dgoA4 LYS 72 HE3 -0.10 0.01 -0.09 -0.04 2.99 2.76 2dgoA4 ASP 73 H -0.07 0.14 0.17 -0.55 8.40 8.09 2dgoA4 ASP 73 HA -0.05 0.25 0.88 -0.75 4.63 4.96 2dgoA4 ASP 73 HB2 -0.04 0.06 -0.02 -0.04 2.71 2.67 2dgoA4 ASP 73 HB3 -0.07 -0.04 0.03 -0.04 2.70 2.58 2dgoA4 THR 74 H -0.06 0.21 0.05 -0.55 8.28 7.93 2dgoA4 THR 74 HA -0.45 0.15 0.55 -0.75 4.39 3.89 2dgoA4 THR 74 HB 0.17 0.05 0.15 -0.04 4.32 4.65 2dgoA4 THR 74 HG23 0.17 0.00 -0.09 -0.04 1.22 1.26 2dgoA4 SER 75 H -0.20 0.32 -0.58 -0.55 8.46 7.45 2dgoA4 SER 75 HA -0.07 0.12 0.45 -0.75 4.49 4.23 2dgoA4 SER 75 HB2 -0.07 0.05 -0.00 -0.04 3.95 3.89 2dgoA4 SER 75 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 2dgoA4 ASN 76 H -0.16 0.10 -0.05 -0.55 8.53 7.86 2dgoA4 ASN 76 HA -0.19 0.26 0.86 -0.75 4.76 4.94 2dgoA4 ASN 76 HB2 -0.08 -0.05 0.03 -0.04 2.88 2.74 2dgoA4 ASN 76 HB3 -0.05 0.01 0.21 -0.04 2.79 2.93 2dgoA4 ASN 76 HD21 -0.07 0.01 0.13 -0.04 7.03 7.06 2dgoA4 ASN 76 HD22 -0.06 -0.03 0.03 -0.04 7.74 7.65 2dgoA4 HIS 77 H -0.16 0.30 -0.49 -0.55 8.41 7.51 2dgoA4 HIS 77 HA -0.30 0.30 0.91 -0.75 4.63 4.79 2dgoA4 HIS 77 HB2 -0.18 -0.07 -0.08 -0.04 3.26 2.90 2dgoA4 HIS 77 HB3 -0.23 0.00 -0.09 -0.04 3.20 2.84 2dgoA4 HIS 77 HD2 -0.03 0.27 -0.31 -0.04 6.97 6.85 2dgoA4 HIS 77 HE1 0.37 -0.03 -0.17 -0.04 7.75 7.87 2dgoA4 PHE 78 H -0.06 0.39 0.09 -0.55 8.34 8.20 2dgoA4 PHE 78 HA -0.10 0.17 0.93 -0.75 4.62 4.87 2dgoA4 PHE 78 HB2 0.04 0.01 0.07 -0.04 3.15 3.23 2dgoA4 PHE 78 HB3 0.16 0.04 0.00 -0.04 3.06 3.22 2dgoA4 PHE 78 HD2 -0.16 0.03 -0.25 -0.04 7.28 6.86 2dgoA4 PHE 78 HE2 -0.21 -0.02 -0.04 -0.04 7.38 7.06 2dgoA4 PHE 78 HZ -0.18 0.01 -0.04 -0.04 7.32 7.07 2dgoA4 HIS 79 H 0.08 0.19 0.16 -0.55 8.41 8.30 2dgoA4 HIS 79 HA 0.22 0.14 0.76 -0.75 4.63 4.99 2dgoA4 HIS 79 HB2 0.13 0.02 0.04 -0.04 3.26 3.41 2dgoA4 HIS 79 HB3 0.09 -0.01 0.01 -0.04 3.20 3.25 2dgoA4 HIS 79 HD2 0.03 0.02 0.07 -0.04 6.97 7.05 2dgoA4 HIS 79 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.63 2dgoA4 VAL 80 H 0.30 0.47 0.33 -0.55 8.24 8.78 2dgoA4 VAL 80 HA 0.26 0.12 1.07 -0.75 4.13 4.82 2dgoA4 VAL 80 HB 0.10 0.06 0.18 -0.04 2.12 2.42 2dgoA4 VAL 80 HG13 -0.10 0.00 -0.10 -0.04 0.97 0.73 2dgoA4 VAL 80 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2dgoA4 PHE 81 H 0.25 0.73 0.35 -0.55 8.34 9.11 2dgoA4 PHE 81 HA 0.14 0.14 0.87 -0.75 4.62 5.02 2dgoA4 PHE 81 HB2 0.17 -0.03 -0.11 -0.04 3.15 3.13 2dgoA4 PHE 81 HB3 0.08 0.08 -0.14 -0.04 3.06 3.04 2dgoA4 PHE 81 HD2 -0.01 -0.04 -0.12 -0.04 7.28 7.07 2dgoA4 PHE 81 HE2 -0.13 -0.03 -0.15 -0.04 7.38 7.02 2dgoA4 PHE 81 HZ -0.10 -0.05 -0.14 -0.04 7.32 6.99 2dgoA4 VAL 82 H -0.43 0.42 0.37 -0.55 8.24 8.05 2dgoA4 VAL 82 HA -0.48 0.44 1.07 -0.75 4.13 4.41 2dgoA4 VAL 82 HB -0.21 -0.21 0.11 -0.04 2.12 1.77 2dgoA4 VAL 82 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 2dgoA4 VAL 82 HG23 -0.21 -0.03 -0.51 -0.04 0.95 0.15 2dgoA4 GLY 83 H -0.42 0.44 0.33 -0.55 8.43 8.23 2dgoA4 GLY 83 HA2 -0.12 0.13 0.88 -0.51 4.01 4.38 2dgoA4 GLY 83 HA3 -0.19 0.03 0.30 -0.51 4.01 3.64 2dgoA4 ASP 84 H -0.02 0.10 0.06 -0.55 8.40 7.99 2dgoA4 ASP 84 HA -0.06 0.02 0.30 -0.75 4.63 4.13 2dgoA4 ASP 84 HB2 -0.11 -0.07 -0.39 -0.04 2.71 2.10 2dgoA4 ASP 84 HB3 -0.15 0.16 0.12 -0.04 2.70 2.79 2dgoA4 LEU 85 H -0.06 0.20 -0.10 -0.55 8.37 7.86 2dgoA4 LEU 85 HA -0.09 0.18 0.82 -0.75 4.35 4.51 2dgoA4 LEU 85 HB2 -0.08 0.17 0.05 -0.04 1.64 1.74 2dgoA4 LEU 85 HB3 -0.06 -0.08 -0.07 -0.04 1.64 1.40 2dgoA4 LEU 85 HG -0.10 -0.07 -0.37 -0.04 1.64 1.05 2dgoA4 LEU 85 HD13 -0.10 -0.05 -0.19 -0.04 0.93 0.55 2dgoA4 LEU 85 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2dgoA4 SER 86 H -0.06 0.17 0.13 -0.55 8.46 8.15 2dgoA4 SER 86 HA -0.05 0.11 0.32 -0.75 4.49 4.11 2dgoA4 SER 86 HB2 -0.03 0.06 0.08 -0.04 3.95 4.02 2dgoA4 SER 86 HB3 -0.03 0.00 0.12 -0.04 3.93 3.99 2dgoA4 PRO 87 HA -0.03 0.18 0.46 -0.51 4.44 4.54 2dgoA4 PRO 87 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2dgoA4 PRO 87 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 2dgoA4 PRO 87 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.05 2dgoA4 PRO 87 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 2dgoA4 PRO 87 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 2dgoA4 PRO 87 HD3 -0.03 0.21 0.18 -0.04 3.65 3.96 2dgoA4 GLU 88 H -0.01 0.13 -0.08 -0.55 8.60 8.09 2dgoA4 GLU 88 HA -0.01 0.12 0.38 -0.75 4.29 4.02 2dgoA4 GLU 88 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2dgoA4 GLU 88 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 2dgoA4 GLU 88 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 2dgoA4 GLU 88 HG3 0.00 0.01 -0.35 -0.04 2.34 1.96 2dgoA4 ILE 89 H -0.02 0.14 -1.21 -0.55 8.25 6.61 2dgoA4 ILE 89 HA -0.01 -0.02 0.53 -0.75 4.18 3.93 2dgoA4 ILE 89 HB -0.03 0.34 -0.08 -0.04 1.89 2.07 2dgoA4 ILE 89 HG12 -0.02 -0.16 -0.20 -0.04 1.49 1.07 2dgoA4 ILE 89 HG13 -0.03 -0.03 -0.07 -0.04 1.21 1.04 2dgoA4 ILE 89 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.63 2dgoA4 ILE 89 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 2dgoA4 THR 90 H -0.00 0.05 0.16 -0.55 8.28 7.93 2dgoA4 THR 90 HA -0.02 0.33 0.86 -0.75 4.39 4.81 2dgoA4 THR 90 HB -0.01 0.19 -0.03 -0.04 4.32 4.43 2dgoA4 THR 90 HG23 0.00 -0.08 0.02 -0.04 1.22 1.12 2dgoA4 THR 91 H -0.01 0.24 0.14 -0.55 8.28 8.10 2dgoA4 THR 91 HA -0.01 0.06 0.26 -0.75 4.39 3.94 2dgoA4 THR 91 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 2dgoA4 THR 91 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 2dgoA4 GLU 92 H 0.00 0.07 -0.22 -0.55 8.60 7.91 2dgoA4 GLU 92 HA 0.01 0.12 0.36 -0.75 4.29 4.03 2dgoA4 GLU 92 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 2dgoA4 GLU 92 HB3 0.01 0.07 -0.00 -0.04 1.99 2.03 2dgoA4 GLU 92 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 2dgoA4 GLU 92 HG3 0.00 -0.07 0.05 -0.04 2.34 2.28 2dgoA4 ASP 93 H 0.01 0.02 -0.27 -0.55 8.40 7.62 2dgoA4 ASP 93 HA 0.02 0.07 0.31 -0.75 4.63 4.27 2dgoA4 ASP 93 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 2dgoA4 ASP 93 HB3 0.01 0.05 -0.08 -0.04 2.70 2.64 2dgoA4 ILE 94 H 0.02 0.38 -0.35 -0.55 8.25 7.75 2dgoA4 ILE 94 HA 0.13 0.03 0.28 -0.75 4.18 3.87 2dgoA4 ILE 94 HB 0.02 0.12 0.01 -0.04 1.89 2.00 2dgoA4 ILE 94 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.33 2dgoA4 ILE 94 HG13 -0.00 0.15 -0.14 -0.04 1.21 1.18 2dgoA4 ILE 94 HG23 0.08 -0.00 -0.23 -0.04 0.93 0.74 2dgoA4 ILE 94 HD13 -0.05 -0.00 -0.22 -0.04 0.88 0.57 2dgoA4 LYS 95 H 0.04 0.40 -0.15 -0.55 8.42 8.15 2dgoA4 LYS 95 HA 0.06 0.00 0.25 -0.75 4.32 3.88 2dgoA4 LYS 95 HB2 0.02 0.10 0.15 -0.04 1.87 2.10 2dgoA4 LYS 95 HB3 0.02 -0.01 -0.08 -0.04 1.79 1.68 2dgoA4 LYS 95 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.30 2dgoA4 LYS 95 HG3 -0.04 -0.04 -0.02 -0.04 1.46 1.32 2dgoA4 LYS 95 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2dgoA4 LYS 95 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.58 2dgoA4 LYS 95 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.87 2dgoA4 LYS 95 HE3 -0.00 0.11 -0.25 -0.04 2.99 2.81 2dgoA4 ALA 96 H 0.05 0.53 -0.33 -0.55 8.40 8.11 2dgoA4 ALA 96 HA 0.06 -0.02 0.35 -0.75 4.34 3.97 2dgoA4 ALA 96 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 2dgoA4 ALA 97 H 0.08 0.44 -0.39 -0.55 8.40 7.99 2dgoA4 ALA 97 HA -0.02 0.05 0.50 -0.75 4.34 4.11 2dgoA4 ALA 97 HB3 -0.25 0.02 0.06 -0.04 1.41 1.21 2dgoA4 PHE 98 H 0.34 0.44 -0.01 -0.55 8.34 8.56 2dgoA4 PHE 98 HA 0.16 0.10 0.52 -0.75 4.62 4.64 2dgoA4 PHE 98 HB2 0.06 0.01 -0.07 -0.04 3.15 3.11 2dgoA4 PHE 98 HB3 0.53 0.01 0.02 -0.04 3.06 3.58 2dgoA4 PHE 98 HD2 -0.01 0.14 -0.06 -0.04 7.28 7.32 2dgoA4 PHE 98 HE2 -0.11 -0.03 -0.16 -0.04 7.38 7.04 2dgoA4 PHE 98 HZ -0.12 0.01 -0.18 -0.04 7.32 6.99 2dgoA4 ALA 99 H 0.20 0.14 -0.94 -0.55 8.40 7.25 2dgoA4 ALA 99 HA 0.12 -0.02 0.36 -0.75 4.34 4.04 2dgoA4 ALA 99 HB3 0.08 -0.02 0.02 -0.04 1.41 1.45 2dgoA4 PRO 100 HA 0.03 0.03 0.35 -0.51 4.44 4.34 2dgoA4 PRO 100 HB2 -0.18 0.01 0.03 -0.04 2.28 2.10 2dgoA4 PRO 100 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 2dgoA4 PRO 100 HG2 0.11 0.09 -0.04 -0.04 2.03 2.14 2dgoA4 PRO 100 HG3 0.05 0.02 0.06 -0.04 2.03 2.13 2dgoA4 PRO 100 HD2 0.24 0.20 -0.19 -0.04 3.68 3.89 2dgoA4 PRO 100 HD3 0.10 0.12 0.11 -0.04 3.65 3.94 2dgoA4 PHE 101 H 0.39 0.21 -1.26 -0.55 8.34 7.14 2dgoA4 PHE 101 HA 0.08 0.10 0.69 -0.75 4.62 4.74 2dgoA4 PHE 101 HB2 0.27 0.08 -0.00 -0.04 3.15 3.45 2dgoA4 PHE 101 HB3 0.10 0.08 0.16 -0.04 3.06 3.36 2dgoA4 PHE 101 HD2 0.00 0.04 -0.06 -0.04 7.28 7.22 2dgoA4 PHE 101 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 2dgoA4 PHE 101 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.14 2dgoA4 GLY 102 H 0.21 0.29 -0.42 -0.55 8.43 7.97 2dgoA4 GLY 102 HA2 0.18 -0.12 0.32 -0.51 4.01 3.88 2dgoA4 GLY 102 HA3 0.31 0.08 0.84 -0.51 4.01 4.73 2dgoA4 ARG 103 H 0.14 0.03 0.13 -0.55 8.46 8.20 2dgoA4 ARG 103 HA 0.00 0.06 0.42 -0.75 4.34 4.07 2dgoA4 ARG 103 HB2 0.25 -0.10 0.16 -0.04 1.90 2.17 2dgoA4 ARG 103 HB3 0.11 0.06 -0.04 -0.04 1.80 1.88 2dgoA4 ARG 103 HG2 0.15 0.04 0.05 -0.04 1.67 1.87 2dgoA4 ARG 103 HG3 0.12 0.02 0.09 -0.04 1.67 1.86 2dgoA4 ARG 103 HD2 0.22 -0.04 0.05 -0.04 3.22 3.41 2dgoA4 ARG 103 HD3 0.33 -0.01 0.02 -0.04 3.22 3.52 2dgoA4 ILE 104 H -0.16 0.11 0.22 -0.55 8.25 7.87 2dgoA4 ILE 104 HA -0.66 0.20 0.88 -0.75 4.18 3.85 2dgoA4 ILE 104 HB -0.21 -0.07 -0.00 -0.04 1.89 1.57 2dgoA4 ILE 104 HG12 -0.71 0.03 -0.18 -0.04 1.49 0.59 2dgoA4 ILE 104 HG13 -0.16 0.13 -0.00 -0.04 1.21 1.13 2dgoA4 ILE 104 HG23 -0.48 -0.03 -0.15 -0.04 0.93 0.23 2dgoA4 ILE 104 HD13 -0.01 -0.06 -0.30 -0.04 0.88 0.46 2dgoA4 SER 105 H -0.44 0.55 0.19 -0.55 8.46 8.22 2dgoA4 SER 105 HA -0.04 0.20 0.85 -0.75 4.49 4.75 2dgoA4 SER 105 HB2 -0.16 0.00 -0.13 -0.04 3.95 3.62 2dgoA4 SER 105 HB3 0.10 -0.09 -0.02 -0.04 3.93 3.89 2dgoA4 ASP 106 H -0.06 0.13 0.10 -0.55 8.40 8.02 2dgoA4 ASP 106 HA 0.01 0.20 0.83 -0.75 4.63 4.92 2dgoA4 ASP 106 HB2 0.09 0.01 -0.00 -0.04 2.71 2.77 2dgoA4 ASP 106 HB3 0.11 -0.07 0.16 -0.04 2.70 2.85 2dgoA4 ALA 107 H -0.02 0.31 0.10 -0.55 8.40 8.25 2dgoA4 ALA 107 HA -0.03 0.43 1.04 -0.75 4.34 5.02 2dgoA4 ALA 107 HB3 -0.08 0.01 -0.05 -0.04 1.41 1.25 2dgoA4 ARG 108 H 0.03 0.60 0.33 -0.55 8.46 8.86 2dgoA4 ARG 108 HA -0.00 0.03 0.59 -0.75 4.34 4.21 2dgoA4 ARG 108 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 2dgoA4 ARG 108 HB3 0.03 0.09 -0.30 -0.04 1.80 1.59 2dgoA4 ARG 108 HG2 0.14 -0.02 -0.13 -0.04 1.67 1.62 2dgoA4 ARG 108 HG3 0.10 -0.05 -0.43 -0.04 1.67 1.25 2dgoA4 ARG 108 HD2 0.05 0.02 -0.10 -0.04 3.22 3.15 2dgoA4 ARG 108 HD3 0.13 -0.01 -0.12 -0.04 3.22 3.18 2dgoA4 VAL 109 H -0.03 0.15 0.13 -0.55 8.24 7.94 2dgoA4 VAL 109 HA -0.11 0.10 0.92 -0.75 4.13 4.28 2dgoA4 VAL 109 HB -0.06 -0.04 0.07 -0.04 2.12 2.05 2dgoA4 VAL 109 HG13 -0.12 0.08 -0.20 -0.04 0.97 0.69 2dgoA4 VAL 109 HG23 -0.04 -0.05 -0.43 -0.04 0.95 0.38 2dgoA4 VAL 110 H -0.27 0.34 0.39 -0.55 8.24 8.16 2dgoA4 VAL 110 HA -0.12 -0.00 0.39 -0.75 4.13 3.65 2dgoA4 VAL 110 HB -0.97 0.05 0.23 -0.04 2.12 1.39 2dgoA4 VAL 110 HG13 -0.37 -0.01 -0.07 -0.04 0.97 0.48 2dgoA4 VAL 110 HG23 -0.31 -0.00 -0.02 -0.04 0.95 0.58 2dgoA4 LYS 111 H -0.09 0.20 0.23 -0.55 8.42 8.20 2dgoA4 LYS 111 HA -0.11 0.06 0.95 -0.75 4.32 4.47 2dgoA4 LYS 111 HB2 -0.04 -0.02 -0.07 -0.04 1.87 1.69 2dgoA4 LYS 111 HB3 -0.04 -0.04 -0.36 -0.04 1.79 1.31 2dgoA4 LYS 111 HG2 -0.06 -0.11 -0.78 -0.04 1.46 0.47 2dgoA4 LYS 111 HG3 -0.08 0.12 -0.50 -0.04 1.46 0.96 2dgoA4 LYS 111 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 2dgoA4 LYS 111 HD3 -0.03 0.20 -0.10 -0.04 1.68 1.71 2dgoA4 LYS 111 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2dgoA4 LYS 111 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2dgoA4 ASP 112 H -0.04 0.71 0.23 -0.55 8.40 8.75 2dgoA4 ASP 112 HA -0.01 0.09 0.54 -0.75 4.63 4.50 2dgoA4 ASP 112 HB2 -0.01 0.20 0.17 -0.04 2.71 3.03 2dgoA4 ASP 112 HB3 -0.01 -0.27 0.31 -0.04 2.70 2.69 2dgoA4 MET 113 H 0.01 0.21 0.27 -0.55 8.47 8.40 2dgoA4 MET 113 HA 0.00 0.15 0.37 -0.75 4.52 4.28 2dgoA4 MET 113 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 2dgoA4 MET 113 HB3 0.01 0.04 0.15 -0.04 2.03 2.19 2dgoA4 MET 113 HG2 0.02 -0.13 0.08 -0.04 2.63 2.55 2dgoA4 MET 113 HG3 0.01 0.05 -0.18 -0.04 2.56 2.39 2dgoA4 MET 113 HE3 0.04 0.00 0.05 -0.04 2.10 2.15 2dgoA4 ALA 114 H 0.00 -0.14 -0.52 -0.55 8.40 7.20 2dgoA4 ALA 114 HA 0.00 0.19 0.60 -0.75 4.34 4.38 2dgoA4 ALA 114 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 2dgoA4 THR 115 H -0.00 -0.13 0.02 -0.55 8.28 7.62 2dgoA4 THR 115 HA -0.00 0.26 0.84 -0.75 4.39 4.73 2dgoA4 THR 115 HB -0.00 0.07 0.04 -0.04 4.32 4.38 2dgoA4 THR 115 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 2dgoA4 GLY 116 H -0.01 -0.01 0.19 -0.55 8.43 8.05 2dgoA4 GLY 116 HA2 -0.01 0.12 0.22 -0.51 4.01 3.82 2dgoA4 GLY 116 HA3 -0.01 0.17 0.70 -0.51 4.01 4.36 2dgoA4 LYS 117 H -0.02 -0.10 0.12 -0.55 8.42 7.87 2dgoA4 LYS 117 HA -0.02 0.23 0.75 -0.75 4.32 4.53 2dgoA4 LYS 117 HB2 -0.02 -0.08 0.05 -0.04 1.87 1.77 2dgoA4 LYS 117 HB3 -0.02 0.10 0.04 -0.04 1.79 1.87 2dgoA4 LYS 117 HG2 -0.01 0.08 -0.08 -0.04 1.46 1.41 2dgoA4 LYS 117 HG3 -0.01 -0.07 -0.17 -0.04 1.46 1.17 2dgoA4 LYS 117 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 2dgoA4 LYS 117 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2dgoA4 LYS 117 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dgoA4 LYS 117 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.88 2dgoA4 SER 118 H -0.04 0.16 0.15 -0.55 8.46 8.18 2dgoA4 SER 118 HA -0.08 0.11 0.44 -0.75 4.49 4.20 2dgoA4 SER 118 HB2 -0.05 0.03 0.18 -0.04 3.95 4.08 2dgoA4 SER 118 HB3 -0.05 -0.02 0.16 -0.04 3.93 3.98 2dgoA4 LYS 119 H -0.16 0.60 0.47 -0.55 8.42 8.77 2dgoA4 LYS 119 HA -0.07 0.02 0.43 -0.75 4.32 3.94 2dgoA4 LYS 119 HB2 -0.44 0.13 -0.16 -0.04 1.87 1.37 2dgoA4 LYS 119 HB3 -0.34 -0.05 -0.06 -0.04 1.79 1.30 2dgoA4 LYS 119 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.31 2dgoA4 LYS 119 HG3 -0.12 -0.15 -0.48 -0.04 1.46 0.66 2dgoA4 LYS 119 HD2 -0.13 0.01 -0.12 -0.04 1.69 1.41 2dgoA4 LYS 119 HD3 0.13 0.02 -0.06 -0.04 1.68 1.73 2dgoA4 LYS 119 HE2 0.10 0.03 -0.03 -0.04 2.99 3.05 2dgoA4 LYS 119 HE3 0.02 -0.13 -0.07 -0.04 2.99 2.77 2dgoA4 GLY 120 H -0.26 0.23 -0.03 -0.55 8.43 7.83 2dgoA4 GLY 120 HA2 -0.06 0.19 0.26 -0.51 4.01 3.89 2dgoA4 GLY 120 HA3 0.02 0.11 0.66 -0.51 4.01 4.28 2dgoA4 TYR 121 H -0.39 0.07 0.10 -0.55 8.29 7.52 2dgoA4 TYR 121 HA -0.20 0.19 0.99 -0.75 4.56 4.78 2dgoA4 TYR 121 HB2 -0.15 0.16 0.22 -0.04 3.06 3.24 2dgoA4 TYR 121 HB3 -0.02 -0.12 0.17 -0.04 2.98 2.97 2dgoA4 TYR 121 HD2 -0.16 0.02 -0.07 -0.04 7.15 6.89 2dgoA4 TYR 121 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 2dgoA4 GLY 122 H -0.22 0.61 0.39 -0.55 8.43 8.67 2dgoA4 GLY 122 HA2 -0.30 -0.06 1.09 -0.51 4.01 4.23 2dgoA4 GLY 122 HA3 -0.17 0.04 0.36 -0.51 4.01 3.73 2dgoA4 PHE 123 H -0.03 0.61 0.40 -0.55 8.34 8.77 2dgoA4 PHE 123 HA 0.03 0.36 1.14 -0.75 4.62 5.39 2dgoA4 PHE 123 HB2 0.01 -0.05 0.11 -0.04 3.15 3.18 2dgoA4 PHE 123 HB3 0.05 0.00 0.00 -0.04 3.06 3.07 2dgoA4 PHE 123 HD2 0.09 0.06 -0.01 -0.04 7.28 7.38 2dgoA4 PHE 123 HE2 0.15 -0.01 -0.06 -0.04 7.38 7.43 2dgoA4 PHE 123 HZ 0.16 0.00 -0.06 -0.04 7.32 7.38 2dgoA4 VAL 124 H 0.16 0.49 0.30 -0.55 8.24 8.64 2dgoA4 VAL 124 HA -0.14 0.24 1.03 -0.75 4.13 4.51 2dgoA4 VAL 124 HB -0.38 -0.02 0.06 -0.04 2.12 1.75 2dgoA4 VAL 124 HG13 -0.70 0.01 -0.22 -0.04 0.97 0.02 2dgoA4 VAL 124 HG23 -0.43 0.00 -0.33 -0.04 0.95 0.15 2dgoA4 SER 125 H -0.14 0.69 0.29 -0.55 8.46 8.76 2dgoA4 SER 125 HA 0.16 0.32 1.07 -0.75 4.49 5.28 2dgoA4 SER 125 HB2 0.25 0.01 0.02 -0.04 3.95 4.19 2dgoA4 SER 125 HB3 0.03 -0.30 0.14 -0.04 3.93 3.76 2dgoA4 PHE 126 H 0.29 0.55 0.29 -0.55 8.34 8.91 2dgoA4 PHE 126 HA -0.37 0.25 1.01 -0.75 4.62 4.76 2dgoA4 PHE 126 HB2 -0.00 0.09 0.08 -0.04 3.15 3.27 2dgoA4 PHE 126 HB3 -0.08 -0.07 0.08 -0.04 3.06 2.94 2dgoA4 PHE 126 HD2 0.00 0.06 -0.15 -0.04 7.28 7.15 2dgoA4 PHE 126 HE2 0.01 0.15 -0.16 -0.04 7.38 7.34 2dgoA4 PHE 126 HZ -0.15 -0.05 -0.12 -0.04 7.32 6.95 2dgoA4 PHE 127 H -0.28 0.34 0.18 -0.55 8.34 8.04 2dgoA4 PHE 127 HA -0.63 0.08 0.51 -0.75 4.62 3.83 2dgoA4 PHE 127 HB2 0.03 -0.05 0.14 -0.04 3.15 3.23 2dgoA4 PHE 127 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 2dgoA4 PHE 127 HD2 -0.16 -0.02 -0.04 -0.04 7.28 7.02 2dgoA4 PHE 127 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.28 2dgoA4 PHE 127 HZ 0.03 0.03 -0.15 -0.04 7.32 7.19 2dgoA4 ASN 128 H 0.19 0.07 0.04 -0.55 8.53 8.29 2dgoA4 ASN 128 HA 0.10 0.29 0.93 -0.75 4.76 5.32 2dgoA4 ASN 128 HB2 0.17 -0.06 0.02 -0.04 2.88 2.97 2dgoA4 ASN 128 HB3 -0.08 -0.06 0.11 -0.04 2.79 2.71 2dgoA4 ASN 128 HD21 0.27 -0.02 0.01 -0.04 7.03 7.26 2dgoA4 ASN 128 HD22 0.22 0.06 -0.02 -0.04 7.74 7.97 2dgoA4 LYS 129 H -0.52 0.18 0.14 -0.55 8.42 7.67 2dgoA4 LYS 129 HA -0.49 0.15 0.47 -0.75 4.32 3.70 2dgoA4 LYS 129 HB2 -1.47 0.09 0.11 -0.04 1.87 0.57 2dgoA4 LYS 129 HB3 -1.47 -0.08 0.18 -0.04 1.79 0.38 2dgoA4 LYS 129 HG2 -0.71 0.05 -0.01 -0.04 1.46 0.74 2dgoA4 LYS 129 HG3 -0.39 -0.05 -0.18 -0.04 1.46 0.79 2dgoA4 LYS 129 HD2 -0.67 -0.03 0.02 -0.04 1.69 0.97 2dgoA4 LYS 129 HD3 -3.22 0.04 -0.01 -0.04 1.68 -1.55 2dgoA4 LYS 129 HE2 -0.64 0.03 -0.02 -0.04 2.99 2.32 2dgoA4 LYS 129 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 2dgoA4 TRP 130 H -1.54 0.12 0.05 -0.55 7.97 6.05 2dgoA4 TRP 130 HA -0.01 0.05 0.33 -0.75 4.62 4.23 2dgoA4 TRP 130 HB2 0.02 0.05 0.01 -0.04 3.23 3.28 2dgoA4 TRP 130 HB3 0.01 0.08 0.06 -0.04 3.23 3.34 2dgoA4 TRP 130 HD1 0.06 0.03 0.02 -0.04 7.22 7.28 2dgoA4 TRP 130 HE1 0.06 0.06 0.04 -0.04 10.20 10.32 2dgoA4 TRP 130 HE3 -0.01 0.01 0.04 -0.04 7.59 7.59 2dgoA4 TRP 130 HZ2 0.04 0.04 0.04 -0.04 7.44 7.52 2dgoA4 TRP 130 HZ3 -0.01 0.04 0.02 -0.04 7.13 7.14 2dgoA4 TRP 130 HH2 0.01 0.04 0.02 -0.04 7.19 7.23 2dgoA4 ASP 131 H 0.20 -0.03 -0.36 -0.55 8.40 7.67 2dgoA4 ASP 131 HA 0.14 0.09 0.36 -0.75 4.63 4.47 2dgoA4 ASP 131 HB2 0.10 -0.04 0.05 -0.04 2.71 2.78 2dgoA4 ASP 131 HB3 0.20 0.25 0.13 -0.04 2.70 3.24 2dgoA4 ALA 132 H -0.27 0.24 -0.20 -0.55 8.40 7.62 2dgoA4 ALA 132 HA -1.20 0.05 0.43 -0.75 4.34 2.87 2dgoA4 ALA 132 HB3 -0.35 0.01 0.08 -0.04 1.41 1.11 2dgoA4 GLU 133 H -0.11 0.49 0.00 -0.55 8.60 8.43 2dgoA4 GLU 133 HA -0.29 -0.02 0.31 -0.75 4.29 3.53 2dgoA4 GLU 133 HB2 0.09 0.00 0.04 -0.04 2.09 2.18 2dgoA4 GLU 133 HB3 0.08 0.02 -0.06 -0.04 1.99 1.99 2dgoA4 GLU 133 HG2 0.42 -0.01 -0.01 -0.04 2.34 2.69 2dgoA4 GLU 133 HG3 0.16 -0.06 -0.07 -0.04 2.34 2.33 2dgoA4 ASN 134 H 0.05 0.69 -0.06 -0.55 8.53 8.67 2dgoA4 ASN 134 HA 0.06 -0.05 0.33 -0.75 4.76 4.35 2dgoA4 ASN 134 HB2 0.13 -0.04 0.04 -0.04 2.88 2.97 2dgoA4 ASN 134 HB3 0.20 0.18 0.04 -0.04 2.79 3.17 2dgoA4 ASN 134 HD21 0.08 0.07 -0.03 -0.04 7.03 7.10 2dgoA4 ASN 134 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 2dgoA4 ALA 135 H -0.02 0.47 -0.37 -0.55 8.40 7.94 2dgoA4 ALA 135 HA -0.35 -0.08 0.50 -0.75 4.34 3.65 2dgoA4 ALA 135 HB3 -0.23 0.06 0.13 -0.04 1.41 1.33 2dgoA4 ILE 136 H -0.22 0.70 0.08 -0.55 8.25 8.26 2dgoA4 ILE 136 HA -0.16 -0.08 0.23 -0.75 4.18 3.41 2dgoA4 ILE 136 HB -0.41 0.11 0.06 -0.04 1.89 1.61 2dgoA4 ILE 136 HG12 -0.45 -0.06 -0.11 -0.04 1.49 0.83 2dgoA4 ILE 136 HG13 -0.44 0.21 -0.08 -0.04 1.21 0.85 2dgoA4 ILE 136 HG23 -0.42 -0.02 -0.23 -0.04 0.93 0.22 2dgoA4 ILE 136 HD13 -1.65 -0.05 -0.18 -0.04 0.88 -1.04 2dgoA4 GLN 137 H -0.11 0.41 -0.60 -0.55 8.47 7.62 2dgoA4 GLN 137 HA -0.06 0.06 0.55 -0.75 4.36 4.15 2dgoA4 GLN 137 HB2 0.00 0.04 0.16 -0.04 2.15 2.32 2dgoA4 GLN 137 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 2dgoA4 GLN 137 HG2 -0.04 -0.05 -0.04 -0.04 2.40 2.23 2dgoA4 GLN 137 HG3 -0.07 0.25 -0.04 -0.04 2.39 2.50 2dgoA4 GLN 137 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.87 2dgoA4 GLN 137 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2dgoA4 GLN 138 H 0.01 0.48 0.18 -0.55 8.47 8.58 2dgoA4 GLN 138 HA 0.02 0.03 0.43 -0.75 4.36 4.09 2dgoA4 GLN 138 HB2 0.19 -0.06 0.20 -0.04 2.15 2.44 2dgoA4 GLN 138 HB3 0.15 -0.05 0.02 -0.04 2.02 2.10 2dgoA4 GLN 138 HG2 0.07 -0.06 0.06 -0.04 2.40 2.43 2dgoA4 GLN 138 HG3 0.15 0.27 0.17 -0.04 2.39 2.94 2dgoA4 GLN 138 HE21 0.14 0.02 -0.01 -0.04 6.97 7.08 2dgoA4 GLN 138 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2dgoA4 MET 139 H -0.25 0.28 0.15 -0.55 8.47 8.10 2dgoA4 MET 139 HA -0.26 -0.05 0.27 -0.75 4.52 3.72 2dgoA4 MET 139 HB2 -0.28 0.11 -0.26 -0.04 2.15 1.68 2dgoA4 MET 139 HB3 -0.50 -0.10 -0.12 -0.04 2.03 1.26 2dgoA4 MET 139 HG2 -1.29 -0.01 0.09 -0.04 2.63 1.38 2dgoA4 MET 139 HG3 -1.30 -0.05 -0.11 -0.04 2.56 1.07 2dgoA4 MET 139 HE3 -0.64 -0.03 -0.11 -0.04 2.10 1.28 2dgoA4 GLY 140 H -0.11 0.28 -0.87 -0.55 8.43 7.19 2dgoA4 GLY 140 HA2 -0.07 -0.29 0.46 -0.51 4.01 3.59 2dgoA4 GLY 140 HA3 -0.06 0.26 0.44 -0.51 4.01 4.14 2dgoA4 GLY 141 H -0.07 0.22 0.49 -0.55 8.43 8.53 2dgoA4 GLY 141 HA2 -0.04 -0.04 0.49 -0.51 4.01 3.91 2dgoA4 GLY 141 HA3 0.00 0.16 0.98 -0.51 4.01 4.65 2dgoA4 GLN 142 H -0.05 0.63 0.22 -0.55 8.47 8.71 2dgoA4 GLN 142 HA 0.15 0.09 0.55 -0.75 4.36 4.40 2dgoA4 GLN 142 HB2 -0.10 0.11 0.13 -0.04 2.15 2.26 2dgoA4 GLN 142 HB3 0.01 -0.08 0.01 -0.04 2.02 1.92 2dgoA4 GLN 142 HG2 -0.01 0.34 -0.14 -0.04 2.40 2.54 2dgoA4 GLN 142 HG3 -0.04 -0.09 -0.13 -0.04 2.39 2.08 2dgoA4 GLN 142 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 2dgoA4 GLN 142 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 2dgoA4 TRP 143 H 0.28 0.15 0.09 -0.55 7.97 7.94 2dgoA4 TRP 143 HA -0.04 0.22 0.75 -0.75 4.62 4.79 2dgoA4 TRP 143 HB2 -0.03 -0.02 0.07 -0.04 3.23 3.22 2dgoA4 TRP 143 HB3 -0.02 -0.02 -0.24 -0.04 3.23 2.91 2dgoA4 TRP 143 HD1 -0.03 0.05 -0.17 -0.04 7.22 7.03 2dgoA4 TRP 143 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 2dgoA4 TRP 143 HE3 -0.02 -0.02 -0.43 -0.04 7.59 7.08 2dgoA4 TRP 143 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.39 2dgoA4 TRP 143 HZ3 -0.01 0.14 -0.08 -0.04 7.13 7.14 2dgoA4 TRP 143 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 2dgoA4 LEU 144 H -0.06 0.63 0.19 -0.55 8.37 8.59 2dgoA4 LEU 144 HA 0.03 0.14 0.84 -0.75 4.35 4.61 2dgoA4 LEU 144 HB2 -0.06 0.03 -0.09 -0.04 1.64 1.48 2dgoA4 LEU 144 HB3 -0.05 0.09 0.08 -0.04 1.64 1.72 2dgoA4 LEU 144 HG -0.00 -0.08 -0.29 -0.04 1.64 1.23 2dgoA4 LEU 144 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2dgoA4 LEU 144 HD23 0.01 0.00 -0.14 -0.04 0.89 0.73 2dgoA4 GLY 145 H 0.04 0.21 0.07 -0.55 8.43 8.21 2dgoA4 GLY 145 HA2 0.04 0.03 0.37 -0.51 4.01 3.94 2dgoA4 GLY 145 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 2dgoA4 GLY 146 H 0.04 0.39 0.37 -0.55 8.43 8.68 2dgoA4 GLY 146 HA2 0.20 0.14 0.49 -0.51 4.01 4.34 2dgoA4 GLY 146 HA3 0.10 -0.03 0.30 -0.51 4.01 3.87 2dgoA4 ARG 147 H 0.00 0.41 0.18 -0.55 8.46 8.50 2dgoA4 ARG 147 HA -0.70 0.10 0.65 -0.75 4.34 3.64 2dgoA4 ARG 147 HB2 -0.15 -0.12 0.01 -0.04 1.90 1.59 2dgoA4 ARG 147 HB3 -0.32 0.14 0.10 -0.04 1.80 1.68 2dgoA4 ARG 147 HG2 -0.19 0.01 0.17 -0.04 1.67 1.61 2dgoA4 ARG 147 HG3 -0.05 0.03 -0.24 -0.04 1.67 1.37 2dgoA4 ARG 147 HD2 -0.09 -0.03 -0.08 -0.04 3.22 2.98 2dgoA4 ARG 147 HD3 -0.13 0.01 -0.00 -0.04 3.22 3.05 2dgoA4 GLN 148 H -1.18 0.04 0.17 -0.55 8.47 6.95 2dgoA4 GLN 148 HA -0.85 0.19 0.53 -0.75 4.36 3.48 2dgoA4 GLN 148 HB2 -0.61 -0.10 0.13 -0.04 2.15 1.54 2dgoA4 GLN 148 HB3 -0.36 0.06 0.08 -0.04 2.02 1.75 2dgoA4 GLN 148 HG2 -0.79 0.14 -0.10 -0.04 2.40 1.61 2dgoA4 GLN 148 HG3 -1.26 -0.10 0.03 -0.04 2.39 1.01 2dgoA4 GLN 148 HE21 0.18 0.38 0.11 -0.04 6.97 7.59 2dgoA4 GLN 148 HE22 0.09 -0.08 0.09 -0.04 7.69 7.74 2dgoA4 ILE 149 H -0.23 0.36 0.29 -0.55 8.25 8.12 2dgoA4 ILE 149 HA -0.16 0.36 0.86 -0.75 4.18 4.49 2dgoA4 ILE 149 HB -0.10 -0.05 0.06 -0.04 1.89 1.77 2dgoA4 ILE 149 HG12 -0.12 0.17 0.07 -0.04 1.49 1.57 2dgoA4 ILE 149 HG13 -0.10 -0.10 -0.33 -0.04 1.21 0.64 2dgoA4 ILE 149 HG23 -0.12 -0.03 -0.23 -0.04 0.93 0.51 2dgoA4 ILE 149 HD13 -0.14 -0.04 -0.16 -0.04 0.88 0.50 2dgoA4 ARG 150 H -0.15 0.42 0.17 -0.55 8.46 8.35 2dgoA4 ARG 150 HA -0.07 0.19 1.01 -0.75 4.34 4.72 2dgoA4 ARG 150 HB2 0.01 0.07 -0.02 -0.04 1.90 1.92 2dgoA4 ARG 150 HB3 -0.06 0.00 -0.15 -0.04 1.80 1.55 2dgoA4 ARG 150 HG2 -0.29 -0.25 0.17 -0.04 1.67 1.25 2dgoA4 ARG 150 HG3 -0.02 0.07 -0.26 -0.04 1.67 1.43 2dgoA4 ARG 150 HD2 0.04 0.01 -0.11 -0.04 3.22 3.11 2dgoA4 ARG 150 HD3 0.24 -0.05 -0.09 -0.04 3.22 3.28 2dgoA4 THR 151 H -0.06 0.21 0.17 -0.55 8.28 8.05 2dgoA4 THR 151 HA -0.10 0.48 1.10 -0.75 4.39 5.11 2dgoA4 THR 151 HB -0.04 -0.04 -0.01 -0.04 4.32 4.19 2dgoA4 THR 151 HG23 0.08 -0.02 -0.43 -0.04 1.22 0.81 2dgoA4 ASN 152 H 0.07 0.51 0.34 -0.55 8.53 8.90 2dgoA4 ASN 152 HA -0.13 0.14 0.60 -0.75 4.76 4.62 2dgoA4 ASN 152 HB2 0.21 0.04 -0.37 -0.04 2.88 2.72 2dgoA4 ASN 152 HB3 0.31 0.02 -0.10 -0.04 2.79 2.98 2dgoA4 ASN 152 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 2dgoA4 ASN 152 HD22 0.07 -0.01 0.05 -0.04 7.74 7.82 2dgoA4 TRP 153 H 0.09 0.16 0.19 -0.55 7.97 7.86 2dgoA4 TRP 153 HA 0.10 0.09 0.61 -0.75 4.62 4.67 2dgoA4 TRP 153 HB2 0.04 0.04 0.23 -0.04 3.23 3.49 2dgoA4 TRP 153 HB3 0.05 0.02 0.07 -0.04 3.23 3.33 2dgoA4 TRP 153 HD1 0.01 0.02 0.06 -0.04 7.22 7.28 2dgoA4 TRP 153 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 2dgoA4 TRP 153 HE3 0.08 0.04 0.15 -0.04 7.59 7.82 2dgoA4 TRP 153 HZ2 -0.12 -0.02 -0.03 -0.04 7.44 7.23 2dgoA4 TRP 153 HZ3 -0.00 0.04 -0.09 -0.04 7.13 7.03 2dgoA4 TRP 153 HH2 -0.28 -0.08 -0.03 -0.04 7.19 6.76 2dgoA4 ALA 154 H 0.54 0.32 0.19 -0.55 8.40 8.91 2dgoA4 ALA 154 HA 0.24 0.13 0.51 -0.75 4.34 4.46 2dgoA4 ALA 154 HB3 0.32 0.04 -0.06 -0.04 1.41 1.67 2dgoA4 THR 155 H 0.20 0.39 -0.78 -0.55 8.28 7.54 2dgoA4 THR 155 HA 0.04 0.09 0.52 -0.75 4.39 4.28 2dgoA4 THR 155 HB 0.03 0.11 0.00 -0.04 4.32 4.43 2dgoA4 THR 155 HG23 0.01 -0.05 -0.22 -0.04 1.22 0.92 2dgoA4 ARG 156 H 0.00 0.21 0.10 -0.55 8.46 8.22 2dgoA4 ARG 156 HA 0.02 0.15 0.96 -0.75 4.34 4.72 2dgoA4 ARG 156 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 2dgoA4 ARG 156 HB3 -0.01 0.11 -0.06 -0.04 1.80 1.80 2dgoA4 ARG 156 HG2 -0.02 0.00 -0.05 -0.04 1.67 1.56 2dgoA4 ARG 156 HG3 0.00 0.07 -0.03 -0.04 1.67 1.68 2dgoA4 ARG 156 HD2 -0.05 0.05 -0.17 -0.04 3.22 3.01 2dgoA4 ARG 156 HD3 -0.01 -0.21 -0.48 -0.04 3.22 2.49 2dgoA4 LYS 157 H -0.00 0.12 0.11 -0.55 8.42 8.09 2dgoA4 LYS 157 HA -0.02 0.12 0.62 -0.75 4.32 4.29 2dgoA4 LYS 157 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 2dgoA4 LYS 157 HB3 -0.01 0.14 0.01 -0.04 1.79 1.89 2dgoA4 LYS 157 HG2 -0.03 0.03 0.01 -0.04 1.46 1.42 2dgoA4 LYS 157 HG3 -0.04 -0.07 -0.10 -0.04 1.46 1.21 2dgoA4 LYS 157 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.64 2dgoA4 LYS 157 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 2dgoA4 LYS 157 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2dgoA4 LYS 157 HE3 -0.09 0.00 -0.03 -0.04 2.99 2.82 2dgoA4 PRO 158 HA -0.01 0.07 0.44 -0.51 4.44 4.43 2dgoA4 PRO 158 HB2 -0.01 0.14 0.02 -0.04 2.28 2.40 2dgoA4 PRO 158 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 2dgoA4 PRO 158 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2dgoA4 PRO 158 HG3 -0.01 0.00 0.10 -0.04 2.03 2.08 2dgoA4 PRO 158 HD2 -0.02 0.03 0.23 -0.04 3.68 3.89 2dgoA4 PRO 158 HD3 -0.01 0.16 0.25 -0.04 3.65 4.00 2dgoA4 PRO 159 HA 0.00 0.06 0.41 -0.51 4.44 4.39 2dgoA4 PRO 159 HB2 0.00 0.13 0.06 -0.04 2.28 2.43 2dgoA4 PRO 159 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2dgoA4 PRO 159 HG2 -0.00 0.04 -0.03 -0.04 2.03 1.99 2dgoA4 PRO 159 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2dgoA4 PRO 159 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2dgoA4 PRO 159 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2dgoA4 ALA 160 H 0.00 0.10 0.16 -0.55 8.40 8.11 2dgoA4 ALA 160 HA 0.00 0.23 0.82 -0.75 4.34 4.63 2dgoA4 ALA 160 HB3 0.00 -0.03 0.08 -0.04 1.41 1.42 2dgoA4 PRO 161 HA 0.01 0.12 0.37 -0.51 4.44 4.42 2dgoA4 PRO 161 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 2dgoA4 PRO 161 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2dgoA4 PRO 161 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 2dgoA4 PRO 161 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2dgoA4 PRO 161 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 2dgoA4 PRO 161 HD3 0.00 0.21 0.19 -0.04 3.65 4.02 2dgoA4 LYS 162 H 0.01 0.04 -0.19 -0.55 8.42 7.72 2dgoA4 LYS 162 HA 0.01 -0.03 0.30 -0.75 4.32 3.85 2dgoA4 LYS 162 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 2dgoA4 LYS 162 HB3 0.01 0.01 -0.05 -0.04 1.79 1.73 2dgoA4 LYS 162 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2dgoA4 LYS 162 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 2dgoA4 LYS 162 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2dgoA4 LYS 162 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2dgoA4 LYS 162 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2dgoA4 LYS 162 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2dgoA4 SER 163 H 0.02 0.08 0.18 -0.55 8.46 8.20 2dgoA4 SER 163 HA 0.03 0.15 0.99 -0.75 4.49 4.90 2dgoA4 SER 163 HB2 0.03 0.21 0.06 -0.04 3.95 4.20 2dgoA4 SER 163 HB3 0.05 -0.09 0.13 -0.04 3.93 3.98 2dgoA4 THR 164 H 0.03 0.18 0.09 -0.55 8.28 8.03 2dgoA4 THR 164 HA 0.06 0.01 0.58 -0.75 4.39 4.30 2dgoA4 THR 164 HB 0.02 0.01 0.09 -0.04 4.32 4.41 2dgoA4 THR 164 HG23 0.04 0.03 0.02 -0.04 1.22 1.28 2dgoA4 TYR 165 H 0.17 0.06 0.20 -0.55 8.29 8.17 2dgoA4 TYR 165 HA -0.00 0.11 0.49 -0.75 4.56 4.41 2dgoA4 TYR 165 HB2 0.00 0.01 0.15 -0.04 3.06 3.17 2dgoA4 TYR 165 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 2dgoA4 TYR 165 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.08 2dgoA4 TYR 165 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 2dgoA4 GLU 166 H -0.67 0.21 0.19 -0.55 8.60 7.79 2dgoA4 GLU 166 HA -0.04 0.14 0.76 -0.75 4.29 4.40 2dgoA4 GLU 166 HB2 -0.08 -0.02 0.01 -0.04 2.09 1.96 2dgoA4 GLU 166 HB3 -0.08 0.11 -0.15 -0.04 1.99 1.83 2dgoA4 GLU 166 HG2 -0.19 0.04 -0.00 -0.04 2.34 2.14 2dgoA4 GLU 166 HG3 -0.25 -0.02 0.04 -0.04 2.34 2.07 2dgoA4 SER 167 H -0.03 0.28 0.16 -0.55 8.46 8.33 2dgoA4 SER 167 HA -0.05 0.06 0.48 -0.75 4.49 4.23 2dgoA4 SER 167 HB2 0.03 0.02 0.05 -0.04 3.95 4.00 2dgoA4 SER 167 HB3 0.02 0.18 -0.02 -0.04 3.93 4.06 2dgoA4 ASN 168 H -0.01 0.24 0.19 -0.55 8.53 8.41 2dgoA4 ASN 168 HA 0.00 0.19 0.84 -0.75 4.76 5.03 2dgoA4 ASN 168 HB2 -0.01 0.07 -0.07 -0.04 2.88 2.83 2dgoA4 ASN 168 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.73 2dgoA4 ASN 168 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 2dgoA4 ASN 168 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2dgoA4 THR 169 H 0.00 0.22 0.08 -0.55 8.28 8.04 2dgoA4 THR 169 HA 0.00 0.14 0.81 -0.75 4.39 4.59 2dgoA4 THR 169 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 2dgoA4 THR 169 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 2dgoA4 LYS 170 H 0.00 0.23 0.05 -0.55 8.42 8.15 2dgoA4 LYS 170 HA 0.00 0.18 0.98 -0.75 4.32 4.73 2dgoA4 LYS 170 HB2 -0.00 -0.04 -0.09 -0.04 1.87 1.70 2dgoA4 LYS 170 HB3 -0.00 0.01 0.12 -0.04 1.79 1.87 2dgoA4 LYS 170 HG2 0.00 0.02 -0.17 -0.04 1.46 1.27 2dgoA4 LYS 170 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 2dgoA4 LYS 170 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2dgoA4 LYS 170 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2dgoA4 LYS 170 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.88 2dgoA4 LYS 170 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2dgoA4 GLN 171 H 0.00 0.25 0.12 -0.55 8.47 8.29 2dgoA4 GLN 171 HA 0.00 0.19 0.94 -0.75 4.36 4.74 2dgoA4 GLN 171 HB2 0.00 0.02 -0.12 -0.04 2.15 2.01 2dgoA4 GLN 171 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 2dgoA4 GLN 171 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 2dgoA4 GLN 171 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 2dgoA4 GLN 171 HE21 0.00 0.01 -0.06 -0.04 6.97 6.87 2dgoA4 GLN 171 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.57 2dgoA4 SER 172 H 0.00 0.26 0.10 -0.55 8.46 8.27 2dgoA4 SER 172 HA 0.00 0.07 0.64 -0.75 4.49 4.44 2dgoA4 SER 172 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2dgoA4 SER 172 HB3 0.00 0.07 -0.23 -0.04 3.93 3.73 2dgoA4 GLY 173 H 0.00 0.14 0.01 -0.55 8.43 8.04 2dgoA4 GLY 173 HA2 0.00 0.25 0.97 -0.51 4.01 4.72 2dgoA4 GLY 173 HA3 0.00 -0.02 0.36 -0.51 4.01 3.85 2dgoA4 PRO 174 HA 0.00 0.05 0.43 -0.51 4.44 4.42 2dgoA4 PRO 174 HB2 0.00 0.02 -0.05 -0.04 2.28 2.20 2dgoA4 PRO 174 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2dgoA4 PRO 174 HG2 0.00 0.04 0.00 -0.04 2.03 2.04 2dgoA4 PRO 174 HG3 0.00 0.03 -0.02 -0.04 2.03 2.00 2dgoA4 PRO 174 HD2 0.00 0.24 0.01 -0.04 3.68 3.89 2dgoA4 PRO 174 HD3 0.00 -0.02 -0.37 -0.04 3.65 3.22 2dgoA4 SER 175 H 0.00 0.15 0.10 -0.55 8.46 8.16 2dgoA4 SER 175 HA 0.00 0.04 0.49 -0.75 4.49 4.27 2dgoA4 SER 175 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.87 2dgoA4 SER 175 HB3 0.00 0.19 -0.03 -0.04 3.93 4.05 2dgoA4 SER 176 H 0.00 0.27 0.16 -0.55 8.46 8.34 2dgoA4 SER 176 HA 0.00 0.16 0.73 -0.75 4.49 4.63 2dgoA4 SER 176 HB2 0.00 -0.03 -0.23 -0.04 3.95 3.66 2dgoA4 SER 176 HB3 0.00 0.01 -0.05 -0.04 3.93 3.84 2dgoA4 GLY 177 H 0.00 0.13 0.06 -0.55 8.43 8.07 2dgoA4 GLY 177 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 2dgoA4 GLY 177 HA3 0.00 0.26 0.71 -0.51 4.01 4.47