============================================================================= 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 11.946 6.105 -0.231 -99.200 -91.000 PHE 16 1.000 6.462 10.415 -4.392 -99.200 -91.000 HIS 17 0.900 5.691 6.266 2.749 -99.200 -91.000 PHE 19 1.000 -5.835 1.607 2.157 -99.200 -91.000 PHE 36 1.000 1.059 -2.943 -4.379 -99.200 -91.000 PHE 39 1.000 2.092 -3.489 -10.950 -99.200 -91.000 TYR 59 0.840 -4.977 -1.271 8.201 -99.200 -91.000 PHE 61 1.000 -0.088 2.049 5.788 -99.200 -91.000 PHE 64 1.000 5.453 1.277 -4.938 -99.200 -91.000 PHE 65 1.000 14.063 2.021 -3.881 -99.200 -91.000 TRP 68 1.040 7.993 8.626 -12.282 -99.200 -91.000 TRP6 68 1.020 6.887 10.710 -12.297 -99.200 -91.000 TRP 81 1.040 -10.012 -10.541 -7.911 -99.200 -91.000 TRP6 81 1.020 -11.424 -12.175 -6.961 -99.200 -91.000 TRP 91 1.040 -2.102 9.152 -4.648 -99.200 -91.000 TRP6 91 1.020 0.129 8.447 -4.949 -99.200 -91.000 TYR 103 0.840 -32.419 11.174 1.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgoA12 GLY 63 HA2 0.01 -0.15 0.22 -0.51 4.01 3.57 2dgoA12 GLY 63 HA3 0.01 0.02 0.15 -0.51 4.01 3.68 2dgoA12 SER 64 H 0.01 0.05 0.07 -0.55 8.46 8.05 2dgoA12 SER 64 HA 0.01 0.08 0.35 -0.75 4.49 4.17 2dgoA12 SER 64 HB2 0.01 0.00 0.01 -0.04 3.95 3.94 2dgoA12 SER 64 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 2dgoA12 SER 65 H 0.01 -0.02 -0.10 -0.55 8.46 7.81 2dgoA12 SER 65 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 2dgoA12 SER 65 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2dgoA12 SER 65 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 2dgoA12 GLY 66 H 0.01 0.06 0.03 -0.55 8.43 7.99 2dgoA12 GLY 66 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 2dgoA12 GLY 66 HA3 0.00 0.20 0.37 -0.51 4.01 4.07 2dgoA12 SER 67 H -0.01 0.11 0.09 -0.55 8.46 8.11 2dgoA12 SER 67 HA -0.05 0.09 0.39 -0.75 4.49 4.16 2dgoA12 SER 67 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.00 2dgoA12 SER 67 HB3 -0.08 0.05 0.04 -0.04 3.93 3.91 2dgoA12 SER 68 H -0.01 0.03 -0.08 -0.55 8.46 7.85 2dgoA12 SER 68 HA -0.01 -0.02 0.25 -0.75 4.49 3.96 2dgoA12 SER 68 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 2dgoA12 SER 68 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 2dgoA12 GLY 69 H -0.03 0.04 -0.32 -0.55 8.43 7.58 2dgoA12 GLY 69 HA2 -0.02 0.12 0.77 -0.51 4.01 4.36 2dgoA12 GLY 69 HA3 -0.05 0.09 0.25 -0.51 4.01 3.79 2dgoA12 GLN 70 H -0.01 0.19 -0.00 -0.55 8.47 8.11 2dgoA12 GLN 70 HA 0.02 0.25 0.88 -0.75 4.36 4.75 2dgoA12 GLN 70 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2dgoA12 GLN 70 HB3 0.01 0.06 0.20 -0.04 2.02 2.24 2dgoA12 GLN 70 HG2 0.01 0.05 -0.01 -0.04 2.40 2.42 2dgoA12 GLN 70 HG3 0.00 -0.12 -0.27 -0.04 2.39 1.96 2dgoA12 GLN 70 HE21 0.00 -0.05 -0.11 -0.04 6.97 6.77 2dgoA12 GLN 70 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 2dgoA12 LYS 71 H 0.00 0.04 -0.38 -0.55 8.42 7.53 2dgoA12 LYS 71 HA -0.00 0.00 0.32 -0.75 4.32 3.88 2dgoA12 LYS 71 HB2 0.01 0.05 -0.01 -0.04 1.87 1.88 2dgoA12 LYS 71 HB3 -0.02 0.02 0.00 -0.04 1.79 1.75 2dgoA12 LYS 71 HG2 -0.03 0.02 0.01 -0.04 1.46 1.41 2dgoA12 LYS 71 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 2dgoA12 LYS 71 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 2dgoA12 LYS 71 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 2dgoA12 LYS 71 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2dgoA12 LYS 71 HE3 -0.01 -0.27 -0.03 -0.04 2.99 2.64 2dgoA12 LYS 72 H -0.01 -0.10 0.18 -0.55 8.42 7.94 2dgoA12 LYS 72 HA 0.01 0.27 0.92 -0.75 4.32 4.78 2dgoA12 LYS 72 HB2 0.00 0.09 -0.03 -0.04 1.87 1.89 2dgoA12 LYS 72 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.74 2dgoA12 LYS 72 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 2dgoA12 LYS 72 HG3 -0.00 -0.01 -0.19 -0.04 1.46 1.22 2dgoA12 LYS 72 HD2 0.01 0.10 0.07 -0.04 1.69 1.82 2dgoA12 LYS 72 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2dgoA12 LYS 72 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2dgoA12 LYS 72 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2dgoA12 ASP 73 H -0.02 -0.10 0.15 -0.55 8.40 7.88 2dgoA12 ASP 73 HA -0.03 0.16 0.46 -0.75 4.63 4.48 2dgoA12 ASP 73 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.62 2dgoA12 ASP 73 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.66 2dgoA12 THR 74 H -0.04 0.15 0.01 -0.55 8.28 7.85 2dgoA12 THR 74 HA -0.26 0.25 0.83 -0.75 4.39 4.47 2dgoA12 THR 74 HB 0.19 -0.01 0.00 -0.04 4.32 4.47 2dgoA12 THR 74 HG23 -0.04 0.02 -0.17 -0.04 1.22 1.00 2dgoA12 SER 75 H -0.29 0.22 -0.15 -0.55 8.46 7.70 2dgoA12 SER 75 HA -0.08 0.13 0.76 -0.75 4.49 4.54 2dgoA12 SER 75 HB2 -0.07 0.03 0.02 -0.04 3.95 3.89 2dgoA12 SER 75 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.76 2dgoA12 ASN 76 H -0.08 0.14 0.16 -0.55 8.53 8.20 2dgoA12 ASN 76 HA -0.13 0.03 0.33 -0.75 4.76 4.23 2dgoA12 ASN 76 HB2 0.03 0.11 -0.17 -0.04 2.88 2.81 2dgoA12 ASN 76 HB3 -0.00 0.01 0.20 -0.04 2.79 2.96 2dgoA12 ASN 76 HD21 -0.02 0.02 -0.17 -0.04 7.03 6.83 2dgoA12 ASN 76 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.66 2dgoA12 HIS 77 H 0.02 0.01 -0.61 -0.55 8.41 7.29 2dgoA12 HIS 77 HA 0.12 0.30 0.81 -0.75 4.63 5.10 2dgoA12 HIS 77 HB2 0.18 -0.07 -0.30 -0.04 3.26 3.03 2dgoA12 HIS 77 HB3 0.24 -0.06 -0.16 -0.04 3.20 3.18 2dgoA12 HIS 77 HD2 0.14 0.18 -0.25 -0.04 6.97 7.00 2dgoA12 HIS 77 HE1 0.35 -0.01 -0.12 -0.04 7.75 7.93 2dgoA12 PHE 78 H 0.40 0.45 0.13 -0.55 8.34 8.78 2dgoA12 PHE 78 HA 0.09 0.12 0.96 -0.75 4.62 5.04 2dgoA12 PHE 78 HB2 0.19 0.10 0.19 -0.04 3.15 3.60 2dgoA12 PHE 78 HB3 0.32 0.02 0.08 -0.04 3.06 3.45 2dgoA12 PHE 78 HD2 -0.10 0.08 -0.12 -0.04 7.28 7.09 2dgoA12 PHE 78 HE2 -0.18 0.04 -0.05 -0.04 7.38 7.15 2dgoA12 PHE 78 HZ -0.17 -0.00 -0.03 -0.04 7.32 7.07 2dgoA12 HIS 79 H 0.17 0.13 0.16 -0.55 8.41 8.33 2dgoA12 HIS 79 HA 0.17 0.31 0.84 -0.75 4.63 5.19 2dgoA12 HIS 79 HB2 0.11 -0.08 0.02 -0.04 3.26 3.28 2dgoA12 HIS 79 HB3 0.09 0.00 0.06 -0.04 3.20 3.31 2dgoA12 HIS 79 HD2 -0.13 0.01 -0.06 -0.04 6.97 6.74 2dgoA12 HIS 79 HE1 0.06 -0.00 -0.17 -0.04 7.75 7.59 2dgoA12 VAL 80 H 0.26 0.28 0.41 -0.55 8.24 8.64 2dgoA12 VAL 80 HA 0.32 0.04 0.96 -0.75 4.13 4.70 2dgoA12 VAL 80 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 2dgoA12 VAL 80 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 2dgoA12 VAL 80 HG23 0.26 0.02 -0.19 -0.04 0.95 1.00 2dgoA12 PHE 81 H 0.29 0.64 0.33 -0.55 8.34 9.05 2dgoA12 PHE 81 HA 0.09 0.20 0.98 -0.75 4.62 5.13 2dgoA12 PHE 81 HB2 0.24 -0.04 -0.01 -0.04 3.15 3.30 2dgoA12 PHE 81 HB3 0.11 0.20 -0.01 -0.04 3.06 3.32 2dgoA12 PHE 81 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.10 2dgoA12 PHE 81 HE2 -0.09 -0.03 -0.13 -0.04 7.38 7.09 2dgoA12 PHE 81 HZ -0.08 -0.04 -0.08 -0.04 7.32 7.08 2dgoA12 VAL 82 H -0.47 0.46 0.31 -0.55 8.24 7.99 2dgoA12 VAL 82 HA -0.49 0.46 1.04 -0.75 4.13 4.38 2dgoA12 VAL 82 HB -0.22 -0.13 0.10 -0.04 2.12 1.83 2dgoA12 VAL 82 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 2dgoA12 VAL 82 HG23 -0.26 -0.01 -0.51 -0.04 0.95 0.13 2dgoA12 GLY 83 H -0.66 0.67 0.29 -0.55 8.43 8.19 2dgoA12 GLY 83 HA2 -0.15 0.16 0.97 -0.51 4.01 4.49 2dgoA12 GLY 83 HA3 -0.19 0.04 0.33 -0.51 4.01 3.69 2dgoA12 ASP 84 H -0.02 0.13 0.09 -0.55 8.40 8.05 2dgoA12 ASP 84 HA -0.06 0.01 0.29 -0.75 4.63 4.12 2dgoA12 ASP 84 HB2 -0.11 -0.05 -0.36 -0.04 2.71 2.15 2dgoA12 ASP 84 HB3 -0.15 0.30 0.15 -0.04 2.70 2.97 2dgoA12 LEU 85 H -0.07 0.08 -0.27 -0.55 8.37 7.56 2dgoA12 LEU 85 HA -0.08 0.16 0.58 -0.75 4.35 4.25 2dgoA12 LEU 85 HB2 -0.07 0.21 0.06 -0.04 1.64 1.80 2dgoA12 LEU 85 HB3 -0.06 -0.11 -0.05 -0.04 1.64 1.39 2dgoA12 LEU 85 HG -0.12 -0.11 -0.35 -0.04 1.64 1.02 2dgoA12 LEU 85 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.68 2dgoA12 LEU 85 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.61 2dgoA12 SER 86 H -0.06 0.20 0.16 -0.55 8.46 8.22 2dgoA12 SER 86 HA -0.05 0.13 0.35 -0.75 4.49 4.16 2dgoA12 SER 86 HB2 -0.03 0.12 0.16 -0.04 3.95 4.15 2dgoA12 SER 86 HB3 -0.02 -0.21 0.03 -0.04 3.93 3.69 2dgoA12 PRO 87 HA -0.03 0.14 0.41 -0.51 4.44 4.45 2dgoA12 PRO 87 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 2dgoA12 PRO 87 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 2dgoA12 PRO 87 HG2 -0.01 0.02 0.02 -0.04 2.03 2.01 2dgoA12 PRO 87 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2dgoA12 PRO 87 HD2 -0.02 0.07 0.21 -0.04 3.68 3.89 2dgoA12 PRO 87 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 2dgoA12 GLU 88 H -0.02 0.02 -0.56 -0.55 8.60 7.49 2dgoA12 GLU 88 HA -0.01 0.20 0.74 -0.75 4.29 4.46 2dgoA12 GLU 88 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2dgoA12 GLU 88 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 2dgoA12 GLU 88 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.24 2dgoA12 GLU 88 HG3 0.00 -0.03 -0.34 -0.04 2.34 1.93 2dgoA12 ILE 89 H -0.02 0.32 -0.34 -0.55 8.25 7.66 2dgoA12 ILE 89 HA -0.01 -0.01 0.48 -0.75 4.18 3.89 2dgoA12 ILE 89 HB -0.03 0.25 -0.03 -0.04 1.89 2.03 2dgoA12 ILE 89 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 2dgoA12 ILE 89 HG13 -0.02 0.02 -0.10 -0.04 1.21 1.07 2dgoA12 ILE 89 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.63 2dgoA12 ILE 89 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 2dgoA12 THR 90 H -0.01 0.05 0.16 -0.55 8.28 7.94 2dgoA12 THR 90 HA -0.02 0.31 0.87 -0.75 4.39 4.79 2dgoA12 THR 90 HB -0.01 0.19 -0.04 -0.04 4.32 4.42 2dgoA12 THR 90 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 2dgoA12 THR 91 H -0.02 0.24 0.12 -0.55 8.28 8.06 2dgoA12 THR 91 HA -0.03 0.05 0.22 -0.75 4.39 3.86 2dgoA12 THR 91 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 2dgoA12 THR 91 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 2dgoA12 GLU 92 H -0.01 0.07 -0.23 -0.55 8.60 7.89 2dgoA12 GLU 92 HA 0.00 0.11 0.32 -0.75 4.29 3.96 2dgoA12 GLU 92 HB2 0.00 -0.08 0.05 -0.04 2.09 2.03 2dgoA12 GLU 92 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 2dgoA12 GLU 92 HG2 0.00 0.05 0.01 -0.04 2.34 2.37 2dgoA12 GLU 92 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 2dgoA12 ASP 93 H 0.01 0.03 -0.19 -0.55 8.40 7.69 2dgoA12 ASP 93 HA 0.03 0.04 0.30 -0.75 4.63 4.24 2dgoA12 ASP 93 HB2 0.01 0.10 0.19 -0.04 2.71 2.97 2dgoA12 ASP 93 HB3 0.02 0.04 -0.05 -0.04 2.70 2.67 2dgoA12 ILE 94 H 0.02 0.37 -0.33 -0.55 8.25 7.76 2dgoA12 ILE 94 HA 0.14 0.00 0.27 -0.75 4.18 3.84 2dgoA12 ILE 94 HB -0.01 0.16 0.04 -0.04 1.89 2.03 2dgoA12 ILE 94 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.33 2dgoA12 ILE 94 HG13 -0.02 0.09 -0.16 -0.04 1.21 1.08 2dgoA12 ILE 94 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.61 2dgoA12 ILE 94 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.56 2dgoA12 LYS 95 H 0.03 0.40 -0.09 -0.55 8.42 8.21 2dgoA12 LYS 95 HA 0.06 -0.02 0.24 -0.75 4.32 3.86 2dgoA12 LYS 95 HB2 0.01 0.13 0.15 -0.04 1.87 2.13 2dgoA12 LYS 95 HB3 0.02 -0.02 -0.08 -0.04 1.79 1.67 2dgoA12 LYS 95 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.29 2dgoA12 LYS 95 HG3 -0.05 -0.04 -0.03 -0.04 1.46 1.30 2dgoA12 LYS 95 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2dgoA12 LYS 95 HD3 -0.04 0.05 -0.08 -0.04 1.68 1.57 2dgoA12 LYS 95 HE2 -0.04 0.06 -0.08 -0.04 2.99 2.88 2dgoA12 LYS 95 HE3 -0.02 0.04 -0.22 -0.04 2.99 2.75 2dgoA12 ALA 96 H 0.07 0.52 -0.40 -0.55 8.40 8.04 2dgoA12 ALA 96 HA 0.07 -0.03 0.37 -0.75 4.34 4.00 2dgoA12 ALA 96 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2dgoA12 ALA 97 H 0.12 0.53 -0.16 -0.55 8.40 8.33 2dgoA12 ALA 97 HA 0.03 0.04 0.50 -0.75 4.34 4.15 2dgoA12 ALA 97 HB3 -0.16 0.01 0.04 -0.04 1.41 1.27 2dgoA12 PHE 98 H 0.42 0.48 -0.06 -0.55 8.34 8.63 2dgoA12 PHE 98 HA 0.23 0.09 0.53 -0.75 4.62 4.72 2dgoA12 PHE 98 HB2 0.09 0.01 -0.07 -0.04 3.15 3.14 2dgoA12 PHE 98 HB3 0.50 0.01 0.02 -0.04 3.06 3.54 2dgoA12 PHE 98 HD2 0.05 0.15 -0.08 -0.04 7.28 7.37 2dgoA12 PHE 98 HE2 -0.10 -0.03 -0.18 -0.04 7.38 7.03 2dgoA12 PHE 98 HZ -0.12 0.02 -0.22 -0.04 7.32 6.95 2dgoA12 ALA 99 H 0.23 0.16 -0.99 -0.55 8.40 7.25 2dgoA12 ALA 99 HA 0.15 0.01 0.41 -0.75 4.34 4.16 2dgoA12 ALA 99 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 2dgoA12 PRO 100 HA -0.02 0.03 0.36 -0.51 4.44 4.31 2dgoA12 PRO 100 HB2 -0.29 0.01 0.04 -0.04 2.28 1.99 2dgoA12 PRO 100 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 2dgoA12 PRO 100 HG2 -0.14 0.09 -0.03 -0.04 2.03 1.91 2dgoA12 PRO 100 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2dgoA12 PRO 100 HD2 0.23 0.18 -0.12 -0.04 3.68 3.93 2dgoA12 PRO 100 HD3 0.08 0.13 0.14 -0.04 3.65 3.96 2dgoA12 PHE 101 H 0.33 0.18 -1.22 -0.55 8.34 7.07 2dgoA12 PHE 101 HA 0.02 0.11 0.69 -0.75 4.62 4.69 2dgoA12 PHE 101 HB2 0.16 0.07 -0.03 -0.04 3.15 3.31 2dgoA12 PHE 101 HB3 -0.02 0.05 0.17 -0.04 3.06 3.21 2dgoA12 PHE 101 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.16 2dgoA12 PHE 101 HE2 -0.09 0.04 -0.02 -0.04 7.38 7.28 2dgoA12 PHE 101 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 2dgoA12 GLY 102 H 0.17 0.27 -0.46 -0.55 8.43 7.87 2dgoA12 GLY 102 HA2 0.16 -0.13 0.32 -0.51 4.01 3.85 2dgoA12 GLY 102 HA3 0.23 0.08 0.85 -0.51 4.01 4.65 2dgoA12 ARG 103 H 0.15 0.01 0.14 -0.55 8.46 8.21 2dgoA12 ARG 103 HA 0.05 0.06 0.43 -0.75 4.34 4.12 2dgoA12 ARG 103 HB2 0.27 -0.11 0.17 -0.04 1.90 2.20 2dgoA12 ARG 103 HB3 0.16 0.07 -0.03 -0.04 1.80 1.97 2dgoA12 ARG 103 HG2 0.17 0.05 0.06 -0.04 1.67 1.91 2dgoA12 ARG 103 HG3 0.14 0.01 0.10 -0.04 1.67 1.88 2dgoA12 ARG 103 HD2 0.28 -0.05 0.06 -0.04 3.22 3.47 2dgoA12 ARG 103 HD3 0.27 0.01 0.03 -0.04 3.22 3.49 2dgoA12 ILE 104 H -0.09 0.11 0.23 -0.55 8.25 7.95 2dgoA12 ILE 104 HA -0.53 0.24 0.93 -0.75 4.18 4.06 2dgoA12 ILE 104 HB -0.15 -0.06 0.01 -0.04 1.89 1.65 2dgoA12 ILE 104 HG12 -0.32 0.03 -0.14 -0.04 1.49 1.01 2dgoA12 ILE 104 HG13 -0.01 0.10 0.02 -0.04 1.21 1.28 2dgoA12 ILE 104 HG23 -0.41 0.04 -0.15 -0.04 0.93 0.36 2dgoA12 ILE 104 HD13 0.06 -0.05 -0.32 -0.04 0.88 0.53 2dgoA12 SER 105 H -0.43 0.46 0.18 -0.55 8.46 8.13 2dgoA12 SER 105 HA -0.03 0.21 0.87 -0.75 4.49 4.79 2dgoA12 SER 105 HB2 -0.14 -0.02 -0.09 -0.04 3.95 3.66 2dgoA12 SER 105 HB3 0.09 -0.10 0.01 -0.04 3.93 3.89 2dgoA12 ASP 106 H -0.14 0.09 0.10 -0.55 8.40 7.91 2dgoA12 ASP 106 HA -0.06 0.22 0.83 -0.75 4.63 4.86 2dgoA12 ASP 106 HB2 -0.06 0.08 -0.05 -0.04 2.71 2.64 2dgoA12 ASP 106 HB3 -0.19 -0.09 0.12 -0.04 2.70 2.50 2dgoA12 ALA 107 H -0.08 0.33 0.09 -0.55 8.40 8.20 2dgoA12 ALA 107 HA -0.12 0.40 1.08 -0.75 4.34 4.95 2dgoA12 ALA 107 HB3 -0.12 0.01 -0.05 -0.04 1.41 1.21 2dgoA12 ARG 108 H -0.04 0.60 0.33 -0.55 8.46 8.79 2dgoA12 ARG 108 HA -0.03 0.04 0.61 -0.75 4.34 4.21 2dgoA12 ARG 108 HB2 -0.01 0.01 0.05 -0.04 1.90 1.91 2dgoA12 ARG 108 HB3 -0.01 0.11 -0.24 -0.04 1.80 1.61 2dgoA12 ARG 108 HG2 0.03 0.03 -0.16 -0.04 1.67 1.53 2dgoA12 ARG 108 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.64 2dgoA12 ARG 108 HD2 0.15 -0.05 -0.25 -0.04 3.22 3.04 2dgoA12 ARG 108 HD3 0.00 0.03 -0.77 -0.04 3.22 2.44 2dgoA12 VAL 109 H -0.05 0.15 0.13 -0.55 8.24 7.92 2dgoA12 VAL 109 HA -0.13 0.11 0.97 -0.75 4.13 4.32 2dgoA12 VAL 109 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 2dgoA12 VAL 109 HG13 -0.13 0.08 -0.20 -0.04 0.97 0.69 2dgoA12 VAL 109 HG23 -0.06 -0.05 -0.39 -0.04 0.95 0.40 2dgoA12 VAL 110 H -0.27 0.32 0.40 -0.55 8.24 8.14 2dgoA12 VAL 110 HA -0.12 -0.01 0.37 -0.75 4.13 3.62 2dgoA12 VAL 110 HB -1.19 0.08 0.16 -0.04 2.12 1.13 2dgoA12 VAL 110 HG13 -0.33 -0.03 -0.02 -0.04 0.97 0.54 2dgoA12 VAL 110 HG23 -0.16 -0.03 -0.09 -0.04 0.95 0.63 2dgoA12 LYS 111 H -0.09 0.20 0.23 -0.55 8.42 8.20 2dgoA12 LYS 111 HA -0.11 0.06 0.92 -0.75 4.32 4.43 2dgoA12 LYS 111 HB2 -0.04 -0.04 -0.07 -0.04 1.87 1.68 2dgoA12 LYS 111 HB3 -0.04 -0.01 -0.22 -0.04 1.79 1.49 2dgoA12 LYS 111 HG2 -0.06 -0.06 -0.73 -0.04 1.46 0.57 2dgoA12 LYS 111 HG3 -0.09 0.17 -0.45 -0.04 1.46 1.05 2dgoA12 LYS 111 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.50 2dgoA12 LYS 111 HD3 -0.03 0.11 -0.14 -0.04 1.68 1.58 2dgoA12 LYS 111 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 2dgoA12 LYS 111 HE3 -0.03 -0.08 -0.01 -0.04 2.99 2.83 2dgoA12 ASP 112 H -0.03 0.58 0.21 -0.55 8.40 8.61 2dgoA12 ASP 112 HA 0.01 0.12 0.59 -0.75 4.63 4.60 2dgoA12 ASP 112 HB2 0.00 0.20 0.15 -0.04 2.71 3.02 2dgoA12 ASP 112 HB3 -0.00 -0.30 0.26 -0.04 2.70 2.62 2dgoA12 MET 113 H 0.02 0.22 0.24 -0.55 8.47 8.40 2dgoA12 MET 113 HA 0.01 0.17 0.46 -0.75 4.52 4.41 2dgoA12 MET 113 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 2dgoA12 MET 113 HB3 0.02 0.04 0.14 -0.04 2.03 2.19 2dgoA12 MET 113 HG2 0.02 -0.07 0.09 -0.04 2.63 2.63 2dgoA12 MET 113 HG3 0.01 0.04 -0.22 -0.04 2.56 2.35 2dgoA12 MET 113 HE3 0.03 0.00 0.03 -0.04 2.10 2.13 2dgoA12 ALA 114 H 0.01 -0.17 -0.54 -0.55 8.40 7.16 2dgoA12 ALA 114 HA 0.01 0.25 0.79 -0.75 4.34 4.64 2dgoA12 ALA 114 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2dgoA12 THR 115 H 0.00 -0.15 0.03 -0.55 8.28 7.61 2dgoA12 THR 115 HA -0.00 0.28 0.87 -0.75 4.39 4.78 2dgoA12 THR 115 HB -0.00 0.07 0.06 -0.04 4.32 4.41 2dgoA12 THR 115 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 2dgoA12 GLY 116 H -0.00 0.05 0.14 -0.55 8.43 8.07 2dgoA12 GLY 116 HA2 -0.01 0.15 0.31 -0.51 4.01 3.95 2dgoA12 GLY 116 HA3 -0.01 0.12 0.54 -0.51 4.01 4.15 2dgoA12 LYS 117 H -0.01 -0.12 0.00 -0.55 8.42 7.74 2dgoA12 LYS 117 HA -0.02 0.24 0.77 -0.75 4.32 4.56 2dgoA12 LYS 117 HB2 -0.01 -0.06 -0.00 -0.04 1.87 1.75 2dgoA12 LYS 117 HB3 -0.02 0.06 0.09 -0.04 1.79 1.89 2dgoA12 LYS 117 HG2 -0.01 0.07 -0.07 -0.04 1.46 1.42 2dgoA12 LYS 117 HG3 -0.01 -0.05 -0.28 -0.04 1.46 1.08 2dgoA12 LYS 117 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.55 2dgoA12 LYS 117 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.67 2dgoA12 LYS 117 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2dgoA12 LYS 117 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 2dgoA12 SER 118 H -0.03 0.16 0.15 -0.55 8.46 8.20 2dgoA12 SER 118 HA -0.08 0.11 0.48 -0.75 4.49 4.25 2dgoA12 SER 118 HB2 -0.04 0.02 0.21 -0.04 3.95 4.10 2dgoA12 SER 118 HB3 -0.06 0.01 -0.03 -0.04 3.93 3.82 2dgoA12 LYS 119 H -0.15 0.68 0.44 -0.55 8.42 8.83 2dgoA12 LYS 119 HA -0.04 0.04 0.46 -0.75 4.32 4.03 2dgoA12 LYS 119 HB2 -0.45 0.18 -0.35 -0.04 1.87 1.20 2dgoA12 LYS 119 HB3 -0.34 -0.05 -0.10 -0.04 1.79 1.26 2dgoA12 LYS 119 HG2 -0.06 -0.09 -0.19 -0.04 1.46 1.08 2dgoA12 LYS 119 HG3 -0.12 0.04 -0.41 -0.04 1.46 0.92 2dgoA12 LYS 119 HD2 0.26 0.02 -0.07 -0.04 1.69 1.86 2dgoA12 LYS 119 HD3 0.09 0.05 -0.00 -0.04 1.68 1.78 2dgoA12 LYS 119 HE2 0.03 -0.15 -0.03 -0.04 2.99 2.81 2dgoA12 LYS 119 HE3 0.08 0.04 -0.08 -0.04 2.99 2.99 2dgoA12 GLY 120 H -0.19 0.21 -0.10 -0.55 8.43 7.81 2dgoA12 GLY 120 HA2 -0.04 0.16 0.23 -0.51 4.01 3.84 2dgoA12 GLY 120 HA3 0.04 0.18 0.85 -0.51 4.01 4.57 2dgoA12 TYR 121 H -0.23 0.08 -0.08 -0.55 8.29 7.51 2dgoA12 TYR 121 HA -0.19 0.37 1.10 -0.75 4.56 5.10 2dgoA12 TYR 121 HB2 -0.06 0.06 0.04 -0.04 3.06 3.06 2dgoA12 TYR 121 HB3 0.06 -0.07 0.05 -0.04 2.98 2.98 2dgoA12 TYR 121 HD2 -0.15 0.04 -0.13 -0.04 7.15 6.87 2dgoA12 TYR 121 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 2dgoA12 GLY 122 H -0.24 0.73 0.46 -0.55 8.43 8.83 2dgoA12 GLY 122 HA2 -0.31 -0.10 1.07 -0.51 4.01 4.16 2dgoA12 GLY 122 HA3 -0.20 0.06 0.41 -0.51 4.01 3.77 2dgoA12 PHE 123 H -0.05 0.60 0.40 -0.55 8.34 8.73 2dgoA12 PHE 123 HA -0.01 0.42 1.15 -0.75 4.62 5.43 2dgoA12 PHE 123 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.11 2dgoA12 PHE 123 HB3 -0.02 -0.02 0.01 -0.04 3.06 3.00 2dgoA12 PHE 123 HD2 0.12 0.04 -0.03 -0.04 7.28 7.36 2dgoA12 PHE 123 HE2 0.21 -0.00 -0.06 -0.04 7.38 7.49 2dgoA12 PHE 123 HZ 0.18 0.02 -0.06 -0.04 7.32 7.41 2dgoA12 VAL 124 H 0.06 0.41 0.37 -0.55 8.24 8.53 2dgoA12 VAL 124 HA -0.25 0.31 1.10 -0.75 4.13 4.54 2dgoA12 VAL 124 HB -0.49 -0.03 0.01 -0.04 2.12 1.57 2dgoA12 VAL 124 HG13 -0.94 0.00 -0.18 -0.04 0.97 -0.19 2dgoA12 VAL 124 HG23 -0.50 -0.00 -0.36 -0.04 0.95 0.05 2dgoA12 SER 125 H -0.36 0.45 0.25 -0.55 8.46 8.25 2dgoA12 SER 125 HA -0.00 0.33 1.02 -0.75 4.49 5.09 2dgoA12 SER 125 HB2 -0.38 0.01 -0.05 -0.04 3.95 3.50 2dgoA12 SER 125 HB3 -0.15 -0.33 0.17 -0.04 3.93 3.57 2dgoA12 PHE 126 H 0.23 0.59 0.29 -0.55 8.34 8.90 2dgoA12 PHE 126 HA -0.29 0.29 1.02 -0.75 4.62 4.88 2dgoA12 PHE 126 HB2 0.03 0.12 0.13 -0.04 3.15 3.39 2dgoA12 PHE 126 HB3 -0.04 -0.14 0.04 -0.04 3.06 2.88 2dgoA12 PHE 126 HD2 0.04 0.12 -0.18 -0.04 7.28 7.22 2dgoA12 PHE 126 HE2 0.05 0.13 -0.19 -0.04 7.38 7.33 2dgoA12 PHE 126 HZ 0.10 -0.05 -0.14 -0.04 7.32 7.19 2dgoA12 PHE 127 H -0.30 0.35 0.18 -0.55 8.34 8.02 2dgoA12 PHE 127 HA -0.40 0.09 0.42 -0.75 4.62 3.97 2dgoA12 PHE 127 HB2 0.05 -0.07 0.13 -0.04 3.15 3.22 2dgoA12 PHE 127 HB3 0.03 0.02 0.06 -0.04 3.06 3.12 2dgoA12 PHE 127 HD2 -0.06 -0.03 -0.01 -0.04 7.28 7.14 2dgoA12 PHE 127 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 2dgoA12 PHE 127 HZ 0.04 0.06 -0.13 -0.04 7.32 7.25 2dgoA12 ASN 128 H 0.15 0.02 -0.12 -0.55 8.53 8.04 2dgoA12 ASN 128 HA -0.04 0.32 0.92 -0.75 4.76 5.21 2dgoA12 ASN 128 HB2 -0.00 -0.13 0.04 -0.04 2.88 2.75 2dgoA12 ASN 128 HB3 -0.29 -0.08 0.18 -0.04 2.79 2.56 2dgoA12 ASN 128 HD21 0.29 -0.04 0.02 -0.04 7.03 7.26 2dgoA12 ASN 128 HD22 0.19 0.06 -0.01 -0.04 7.74 7.95 2dgoA12 LYS 129 H -1.01 0.16 0.17 -0.55 8.42 7.19 2dgoA12 LYS 129 HA -1.25 0.20 0.63 -0.75 4.32 3.15 2dgoA12 LYS 129 HB2 -2.32 0.09 0.08 -0.04 1.87 -0.32 2dgoA12 LYS 129 HB3 -1.74 -0.03 0.15 -0.04 1.79 0.13 2dgoA12 LYS 129 HG2 -0.51 -0.01 -0.25 -0.04 1.46 0.65 2dgoA12 LYS 129 HG3 -0.63 0.00 0.04 -0.04 1.46 0.83 2dgoA12 LYS 129 HD2 -0.43 0.03 0.01 -0.04 1.69 1.25 2dgoA12 LYS 129 HD3 -0.51 0.00 -0.01 -0.04 1.68 1.12 2dgoA12 LYS 129 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2dgoA12 LYS 129 HE3 -0.14 0.01 -0.00 -0.04 2.99 2.81 2dgoA12 TRP 130 H -1.41 0.05 0.06 -0.55 7.97 6.12 2dgoA12 TRP 130 HA -0.05 0.10 0.40 -0.75 4.62 4.31 2dgoA12 TRP 130 HB2 -0.03 0.05 0.01 -0.04 3.23 3.22 2dgoA12 TRP 130 HB3 -0.03 0.08 0.05 -0.04 3.23 3.29 2dgoA12 TRP 130 HD1 0.00 0.03 0.05 -0.04 7.22 7.27 2dgoA12 TRP 130 HE1 0.01 0.06 0.05 -0.04 10.20 10.28 2dgoA12 TRP 130 HE3 -0.02 0.03 -0.03 -0.04 7.59 7.52 2dgoA12 TRP 130 HZ2 0.00 0.04 0.03 -0.04 7.44 7.48 2dgoA12 TRP 130 HZ3 -0.01 0.04 -0.01 -0.04 7.13 7.11 2dgoA12 TRP 130 HH2 -0.00 0.04 0.01 -0.04 7.19 7.20 2dgoA12 ASP 131 H 0.07 -0.03 -0.20 -0.55 8.40 7.69 2dgoA12 ASP 131 HA 0.03 0.15 0.35 -0.75 4.63 4.40 2dgoA12 ASP 131 HB2 0.01 -0.09 -0.01 -0.04 2.71 2.57 2dgoA12 ASP 131 HB3 0.02 0.22 0.02 -0.04 2.70 2.91 2dgoA12 ALA 132 H -0.38 0.09 -0.53 -0.55 8.40 7.03 2dgoA12 ALA 132 HA -1.46 0.07 0.37 -0.75 4.34 2.56 2dgoA12 ALA 132 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 2dgoA12 GLU 133 H -0.09 0.40 0.07 -0.55 8.60 8.43 2dgoA12 GLU 133 HA -0.34 -0.03 0.32 -0.75 4.29 3.48 2dgoA12 GLU 133 HB2 0.12 0.04 0.21 -0.04 2.09 2.41 2dgoA12 GLU 133 HB3 0.08 -0.00 -0.03 -0.04 1.99 1.99 2dgoA12 GLU 133 HG2 0.42 -0.01 0.10 -0.04 2.34 2.80 2dgoA12 GLU 133 HG3 0.32 -0.05 -0.01 -0.04 2.34 2.56 2dgoA12 ASN 134 H -0.00 0.62 -0.24 -0.55 8.53 8.36 2dgoA12 ASN 134 HA 0.04 -0.06 0.34 -0.75 4.76 4.33 2dgoA12 ASN 134 HB2 0.09 -0.06 0.02 -0.04 2.88 2.89 2dgoA12 ASN 134 HB3 0.14 0.25 0.10 -0.04 2.79 3.24 2dgoA12 ASN 134 HD21 0.12 0.09 0.00 -0.04 7.03 7.20 2dgoA12 ASN 134 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 2dgoA12 ALA 135 H -0.11 0.53 -0.11 -0.55 8.40 8.16 2dgoA12 ALA 135 HA -0.68 -0.08 0.48 -0.75 4.34 3.30 2dgoA12 ALA 135 HB3 -0.24 0.03 0.09 -0.04 1.41 1.24 2dgoA12 ILE 136 H -0.20 0.54 -0.05 -0.55 8.25 7.98 2dgoA12 ILE 136 HA -0.13 -0.08 0.20 -0.75 4.18 3.41 2dgoA12 ILE 136 HB -0.37 0.14 0.03 -0.04 1.89 1.66 2dgoA12 ILE 136 HG12 -0.36 -0.07 -0.15 -0.04 1.49 0.88 2dgoA12 ILE 136 HG13 -0.34 0.10 -0.17 -0.04 1.21 0.75 2dgoA12 ILE 136 HG23 -0.36 -0.01 -0.20 -0.04 0.93 0.31 2dgoA12 ILE 136 HD13 -1.48 -0.03 -0.15 -0.04 0.88 -0.82 2dgoA12 GLN 137 H -0.12 0.38 -0.77 -0.55 8.47 7.41 2dgoA12 GLN 137 HA -0.06 0.08 0.66 -0.75 4.36 4.28 2dgoA12 GLN 137 HB2 -0.02 0.04 0.20 -0.04 2.15 2.33 2dgoA12 GLN 137 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 2dgoA12 GLN 137 HG2 -0.03 -0.05 -0.04 -0.04 2.40 2.24 2dgoA12 GLN 137 HG3 -0.08 0.15 -0.05 -0.04 2.39 2.37 2dgoA12 GLN 137 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.86 2dgoA12 GLN 137 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2dgoA12 GLN 138 H -0.03 0.47 0.24 -0.55 8.47 8.60 2dgoA12 GLN 138 HA 0.01 0.01 0.42 -0.75 4.36 4.05 2dgoA12 GLN 138 HB2 0.10 -0.08 0.18 -0.04 2.15 2.31 2dgoA12 GLN 138 HB3 0.16 -0.05 0.05 -0.04 2.02 2.13 2dgoA12 GLN 138 HG2 0.07 -0.06 0.10 -0.04 2.40 2.47 2dgoA12 GLN 138 HG3 0.17 0.29 0.17 -0.04 2.39 2.98 2dgoA12 GLN 138 HE21 0.12 0.00 0.02 -0.04 6.97 7.06 2dgoA12 GLN 138 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.63 2dgoA12 MET 139 H -0.38 0.21 0.12 -0.55 8.47 7.87 2dgoA12 MET 139 HA -0.28 -0.05 0.28 -0.75 4.52 3.71 2dgoA12 MET 139 HB2 -0.40 0.09 -0.23 -0.04 2.15 1.57 2dgoA12 MET 139 HB3 -0.55 -0.08 -0.17 -0.04 2.03 1.19 2dgoA12 MET 139 HG2 -1.48 -0.02 0.07 -0.04 2.63 1.15 2dgoA12 MET 139 HG3 -1.68 -0.05 -0.15 -0.04 2.56 0.64 2dgoA12 MET 139 HE3 -0.47 -0.02 -0.12 -0.04 2.10 1.45 2dgoA12 GLY 140 H -0.14 0.30 -0.68 -0.55 8.43 7.36 2dgoA12 GLY 140 HA2 -0.07 -0.27 0.41 -0.51 4.01 3.57 2dgoA12 GLY 140 HA3 -0.07 0.26 0.41 -0.51 4.01 4.11 2dgoA12 GLY 141 H -0.06 0.30 0.40 -0.55 8.43 8.52 2dgoA12 GLY 141 HA2 -0.03 -0.07 0.53 -0.51 4.01 3.93 2dgoA12 GLY 141 HA3 0.01 0.13 0.92 -0.51 4.01 4.57 2dgoA12 GLN 142 H -0.02 0.54 -0.32 -0.55 8.47 8.13 2dgoA12 GLN 142 HA 0.19 -0.03 0.32 -0.75 4.36 4.09 2dgoA12 GLN 142 HB2 -0.06 0.13 0.11 -0.04 2.15 2.28 2dgoA12 GLN 142 HB3 0.04 -0.12 0.06 -0.04 2.02 1.97 2dgoA12 GLN 142 HG2 0.00 0.34 0.02 -0.04 2.40 2.72 2dgoA12 GLN 142 HG3 -0.04 -0.12 -0.14 -0.04 2.39 2.05 2dgoA12 GLN 142 HE21 0.03 0.14 -0.02 -0.04 6.97 7.07 2dgoA12 GLN 142 HE22 0.03 -0.08 -0.01 -0.04 7.69 7.58 2dgoA12 TRP 143 H 0.31 0.12 0.13 -0.55 7.97 7.98 2dgoA12 TRP 143 HA -0.03 0.21 0.74 -0.75 4.62 4.78 2dgoA12 TRP 143 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.21 2dgoA12 TRP 143 HB3 -0.02 -0.08 -0.25 -0.04 3.23 2.84 2dgoA12 TRP 143 HD1 -0.03 -0.02 -0.22 -0.04 7.22 6.91 2dgoA12 TRP 143 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.17 2dgoA12 TRP 143 HE3 -0.01 -0.04 -0.29 -0.04 7.59 7.21 2dgoA12 TRP 143 HZ2 -0.01 -0.00 0.02 -0.04 7.44 7.41 2dgoA12 TRP 143 HZ3 -0.01 0.08 0.09 -0.04 7.13 7.25 2dgoA12 TRP 143 HH2 -0.01 -0.02 0.04 -0.04 7.19 7.16 2dgoA12 LEU 144 H -0.02 0.78 0.09 -0.55 8.37 8.67 2dgoA12 LEU 144 HA 0.06 0.14 0.91 -0.75 4.35 4.71 2dgoA12 LEU 144 HB2 -0.02 0.06 -0.21 -0.04 1.64 1.43 2dgoA12 LEU 144 HB3 -0.03 0.11 0.01 -0.04 1.64 1.69 2dgoA12 LEU 144 HG 0.01 -0.06 -0.27 -0.04 1.64 1.28 2dgoA12 LEU 144 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 2dgoA12 LEU 144 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 2dgoA12 GLY 145 H 0.05 0.23 0.09 -0.55 8.43 8.25 2dgoA12 GLY 145 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 2dgoA12 GLY 145 HA3 0.01 0.05 0.44 -0.51 4.01 4.01 2dgoA12 GLY 146 H 0.12 0.02 -0.96 -0.55 8.43 7.07 2dgoA12 GLY 146 HA2 0.24 0.00 0.19 -0.51 4.01 3.94 2dgoA12 GLY 146 HA3 0.11 0.21 0.84 -0.51 4.01 4.67 2dgoA12 ARG 147 H -0.02 0.38 -0.10 -0.55 8.46 8.17 2dgoA12 ARG 147 HA -0.52 0.14 0.98 -0.75 4.34 4.18 2dgoA12 ARG 147 HB2 -0.12 -0.09 0.10 -0.04 1.90 1.75 2dgoA12 ARG 147 HB3 -0.24 0.19 0.06 -0.04 1.80 1.77 2dgoA12 ARG 147 HG2 -0.16 0.01 0.03 -0.04 1.67 1.50 2dgoA12 ARG 147 HG3 -0.06 -0.02 -0.32 -0.04 1.67 1.23 2dgoA12 ARG 147 HD2 -0.04 -0.08 -0.04 -0.04 3.22 3.01 2dgoA12 ARG 147 HD3 -0.08 0.07 -0.07 -0.04 3.22 3.09 2dgoA12 GLN 148 H -1.15 0.05 0.18 -0.55 8.47 7.00 2dgoA12 GLN 148 HA -0.75 0.17 0.52 -0.75 4.36 3.55 2dgoA12 GLN 148 HB2 -0.61 -0.12 0.16 -0.04 2.15 1.54 2dgoA12 GLN 148 HB3 -0.36 0.06 0.07 -0.04 2.02 1.76 2dgoA12 GLN 148 HG2 -0.78 0.30 0.08 -0.04 2.40 1.96 2dgoA12 GLN 148 HG3 -1.66 -0.14 0.09 -0.04 2.39 0.64 2dgoA12 GLN 148 HE21 0.16 0.50 0.17 -0.04 6.97 7.76 2dgoA12 GLN 148 HE22 0.10 -0.12 0.08 -0.04 7.69 7.70 2dgoA12 ILE 149 H -0.20 0.55 0.24 -0.55 8.25 8.29 2dgoA12 ILE 149 HA -0.15 0.30 0.88 -0.75 4.18 4.46 2dgoA12 ILE 149 HB -0.10 -0.05 -0.07 -0.04 1.89 1.63 2dgoA12 ILE 149 HG12 -0.09 0.11 -0.23 -0.04 1.49 1.24 2dgoA12 ILE 149 HG13 -0.10 -0.09 -0.20 -0.04 1.21 0.79 2dgoA12 ILE 149 HG23 -0.09 0.02 -0.22 -0.04 0.93 0.60 2dgoA12 ILE 149 HD13 -0.10 -0.03 -0.25 -0.04 0.88 0.47 2dgoA12 ARG 150 H -0.16 0.64 0.16 -0.55 8.46 8.55 2dgoA12 ARG 150 HA -0.07 0.17 1.00 -0.75 4.34 4.69 2dgoA12 ARG 150 HB2 0.02 0.08 -0.02 -0.04 1.90 1.93 2dgoA12 ARG 150 HB3 -0.04 0.02 -0.11 -0.04 1.80 1.63 2dgoA12 ARG 150 HG2 -0.22 -0.17 0.12 -0.04 1.67 1.36 2dgoA12 ARG 150 HG3 -0.13 0.04 -0.09 -0.04 1.67 1.45 2dgoA12 ARG 150 HD2 0.45 -0.01 -0.07 -0.04 3.22 3.55 2dgoA12 ARG 150 HD3 0.14 0.09 -0.08 -0.04 3.22 3.33 2dgoA12 THR 151 H -0.05 0.20 0.19 -0.55 8.28 8.07 2dgoA12 THR 151 HA -0.10 0.46 1.11 -0.75 4.39 5.11 2dgoA12 THR 151 HB -0.00 -0.07 -0.03 -0.04 4.32 4.18 2dgoA12 THR 151 HG23 0.03 -0.04 -0.49 -0.04 1.22 0.68 2dgoA12 ASN 152 H 0.08 0.51 0.35 -0.55 8.53 8.93 2dgoA12 ASN 152 HA -0.09 0.10 0.57 -0.75 4.76 4.59 2dgoA12 ASN 152 HB2 0.37 -0.05 -0.18 -0.04 2.88 2.98 2dgoA12 ASN 152 HB3 0.16 0.08 0.08 -0.04 2.79 3.08 2dgoA12 ASN 152 HD21 0.16 -0.05 -0.13 -0.04 7.03 6.98 2dgoA12 ASN 152 HD22 0.07 -0.00 -0.03 -0.04 7.74 7.73 2dgoA12 TRP 153 H 0.07 0.17 0.18 -0.55 7.97 7.84 2dgoA12 TRP 153 HA 0.14 0.01 0.52 -0.75 4.62 4.53 2dgoA12 TRP 153 HB2 0.06 0.13 0.19 -0.04 3.23 3.57 2dgoA12 TRP 153 HB3 0.07 -0.09 -0.03 -0.04 3.23 3.14 2dgoA12 TRP 153 HD1 0.05 0.04 0.04 -0.04 7.22 7.31 2dgoA12 TRP 153 HE1 0.05 0.01 0.01 -0.04 10.20 10.23 2dgoA12 TRP 153 HE3 0.14 -0.03 0.17 -0.04 7.59 7.84 2dgoA12 TRP 153 HZ2 0.02 -0.01 0.02 -0.04 7.44 7.42 2dgoA12 TRP 153 HZ3 0.19 0.06 0.02 -0.04 7.13 7.36 2dgoA12 TRP 153 HH2 -0.07 0.02 0.07 -0.04 7.19 7.17 2dgoA12 ALA 154 H 0.52 0.23 0.22 -0.55 8.40 8.83 2dgoA12 ALA 154 HA 0.30 0.17 0.45 -0.75 4.34 4.52 2dgoA12 ALA 154 HB3 0.36 0.01 -0.19 -0.04 1.41 1.55 2dgoA12 THR 155 H 0.21 0.07 -0.08 -0.55 8.28 7.94 2dgoA12 THR 155 HA -0.02 0.14 0.50 -0.75 4.39 4.26 2dgoA12 THR 155 HB -0.11 0.03 0.19 -0.04 4.32 4.39 2dgoA12 THR 155 HG23 -0.16 -0.00 0.04 -0.04 1.22 1.05 2dgoA12 ARG 156 H 0.12 0.25 -1.24 -0.55 8.46 7.04 2dgoA12 ARG 156 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2dgoA12 ARG 156 HB2 -0.02 0.17 -0.18 -0.04 1.90 1.83 2dgoA12 ARG 156 HB3 0.13 -0.09 -0.10 -0.04 1.80 1.69 2dgoA12 ARG 156 HG2 0.08 -0.01 -0.23 -0.04 1.67 1.46 2dgoA12 ARG 156 HG3 0.02 0.02 -0.03 -0.04 1.67 1.63 2dgoA12 ARG 156 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2dgoA12 ARG 156 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 2dgoA12 LYS 157 H 0.00 0.16 0.06 -0.55 8.42 8.09 2dgoA12 LYS 157 HA 0.01 0.23 0.95 -0.75 4.32 4.76 2dgoA12 LYS 157 HB2 -0.12 0.02 -0.08 -0.04 1.87 1.65 2dgoA12 LYS 157 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.68 2dgoA12 LYS 157 HG2 -0.08 0.18 -0.23 -0.04 1.46 1.29 2dgoA12 LYS 157 HG3 -0.12 0.02 -0.00 -0.04 1.46 1.32 2dgoA12 LYS 157 HD2 -0.23 -0.02 -0.06 -0.04 1.69 1.34 2dgoA12 LYS 157 HD3 -0.29 -0.04 -0.05 -0.04 1.68 1.26 2dgoA12 LYS 157 HE2 -0.10 -0.03 -0.05 -0.04 2.99 2.78 2dgoA12 LYS 157 HE3 -0.10 0.03 -0.06 -0.04 2.99 2.82 2dgoA12 PRO 158 HA 0.01 0.04 0.41 -0.51 4.44 4.39 2dgoA12 PRO 158 HB2 0.01 0.16 0.03 -0.04 2.28 2.44 2dgoA12 PRO 158 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 2dgoA12 PRO 158 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 2dgoA12 PRO 158 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 2dgoA12 PRO 158 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2dgoA12 PRO 158 HD3 0.06 0.14 0.12 -0.04 3.65 3.92 2dgoA12 PRO 159 HA -0.02 0.04 0.43 -0.51 4.44 4.38 2dgoA12 PRO 159 HB2 -0.01 0.13 -0.01 -0.04 2.28 2.35 2dgoA12 PRO 159 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2dgoA12 PRO 159 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2dgoA12 PRO 159 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2dgoA12 PRO 159 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2dgoA12 PRO 159 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2dgoA12 ALA 160 H -0.02 0.04 0.13 -0.55 8.40 8.01 2dgoA12 ALA 160 HA -0.01 0.15 0.54 -0.75 4.34 4.26 2dgoA12 ALA 160 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 2dgoA12 PRO 161 HA -0.01 0.05 0.43 -0.51 4.44 4.40 2dgoA12 PRO 161 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.19 2dgoA12 PRO 161 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 2dgoA12 PRO 161 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 2dgoA12 PRO 161 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2dgoA12 PRO 161 HD2 -0.01 0.05 0.21 -0.04 3.68 3.88 2dgoA12 PRO 161 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 2dgoA12 LYS 162 H -0.02 0.18 0.18 -0.55 8.42 8.21 2dgoA12 LYS 162 HA -0.01 0.16 0.91 -0.75 4.32 4.63 2dgoA12 LYS 162 HB2 -0.03 -0.01 0.02 -0.04 1.87 1.81 2dgoA12 LYS 162 HB3 -0.03 0.02 -0.00 -0.04 1.79 1.74 2dgoA12 LYS 162 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 2dgoA12 LYS 162 HG3 -0.02 0.15 -0.30 -0.04 1.46 1.25 2dgoA12 LYS 162 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2dgoA12 LYS 162 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 2dgoA12 LYS 162 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2dgoA12 LYS 162 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2dgoA12 SER 163 H -0.01 0.13 0.11 -0.55 8.46 8.14 2dgoA12 SER 163 HA -0.01 0.04 0.42 -0.75 4.49 4.19 2dgoA12 SER 163 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 2dgoA12 SER 163 HB3 0.03 -0.01 0.16 -0.04 3.93 4.06 2dgoA12 THR 164 H -0.05 0.18 0.19 -0.55 8.28 8.05 2dgoA12 THR 164 HA -0.35 0.12 0.97 -0.75 4.39 4.38 2dgoA12 THR 164 HB -0.16 0.04 0.08 -0.04 4.32 4.23 2dgoA12 THR 164 HG23 -0.09 0.00 -0.18 -0.04 1.22 0.91 2dgoA12 TYR 165 H -0.74 0.12 0.03 -0.55 8.29 7.15 2dgoA12 TYR 165 HA 0.00 0.10 0.42 -0.75 4.56 4.32 2dgoA12 TYR 165 HB2 0.00 -0.07 0.10 -0.04 3.06 3.05 2dgoA12 TYR 165 HB3 0.00 0.02 0.07 -0.04 2.98 3.03 2dgoA12 TYR 165 HD2 0.00 -0.00 -0.14 -0.04 7.15 6.97 2dgoA12 TYR 165 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 2dgoA12 GLU 166 H 0.19 0.18 0.12 -0.55 8.60 8.54 2dgoA12 GLU 166 HA 0.13 0.03 0.43 -0.75 4.29 4.12 2dgoA12 GLU 166 HB2 0.03 0.29 -0.15 -0.04 2.09 2.22 2dgoA12 GLU 166 HB3 0.04 -0.04 -0.06 -0.04 1.99 1.90 2dgoA12 GLU 166 HG2 0.03 -0.05 -0.23 -0.04 2.34 2.06 2dgoA12 GLU 166 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2dgoA12 SER 167 H 0.07 0.23 0.08 -0.55 8.46 8.29 2dgoA12 SER 167 HA 0.03 0.15 0.88 -0.75 4.49 4.80 2dgoA12 SER 167 HB2 0.02 0.02 -0.11 -0.04 3.95 3.84 2dgoA12 SER 167 HB3 0.03 -0.00 0.12 -0.04 3.93 4.03 2dgoA12 ASN 168 H 0.02 0.25 0.04 -0.55 8.53 8.29 2dgoA12 ASN 168 HA 0.01 0.06 0.56 -0.75 4.76 4.64 2dgoA12 ASN 168 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 2dgoA12 ASN 168 HB3 0.02 0.08 -0.27 -0.04 2.79 2.57 2dgoA12 ASN 168 HD21 0.02 -0.13 -0.24 -0.04 7.03 6.64 2dgoA12 ASN 168 HD22 0.02 0.04 -0.05 -0.04 7.74 7.70 2dgoA12 THR 169 H 0.01 0.21 0.15 -0.55 8.28 8.10 2dgoA12 THR 169 HA 0.01 0.21 0.96 -0.75 4.39 4.82 2dgoA12 THR 169 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2dgoA12 THR 169 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2dgoA12 LYS 170 H 0.01 0.24 0.08 -0.55 8.42 8.19 2dgoA12 LYS 170 HA 0.00 0.06 0.54 -0.75 4.32 4.17 2dgoA12 LYS 170 HB2 0.01 0.07 -0.37 -0.04 1.87 1.53 2dgoA12 LYS 170 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 2dgoA12 LYS 170 HG2 0.00 -0.03 -0.18 -0.04 1.46 1.21 2dgoA12 LYS 170 HG3 0.00 0.04 0.06 -0.04 1.46 1.53 2dgoA12 LYS 170 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 2dgoA12 LYS 170 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 2dgoA12 LYS 170 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2dgoA12 LYS 170 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2dgoA12 GLN 171 H 0.00 0.19 0.05 -0.55 8.47 8.16 2dgoA12 GLN 171 HA 0.00 0.19 0.97 -0.75 4.36 4.76 2dgoA12 GLN 171 HB2 0.00 -0.03 0.18 -0.04 2.15 2.26 2dgoA12 GLN 171 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 2dgoA12 GLN 171 HG2 0.00 0.02 0.00 -0.04 2.40 2.38 2dgoA12 GLN 171 HG3 0.00 0.07 -0.00 -0.04 2.39 2.42 2dgoA12 GLN 171 HE21 0.00 0.04 -0.03 -0.04 6.97 6.95 2dgoA12 GLN 171 HE22 0.00 -0.02 -0.09 -0.04 7.69 7.54 2dgoA12 SER 172 H 0.00 0.20 0.06 -0.55 8.46 8.18 2dgoA12 SER 172 HA 0.00 0.15 0.68 -0.75 4.49 4.57 2dgoA12 SER 172 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2dgoA12 SER 172 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88 2dgoA12 GLY 173 H 0.00 0.13 0.03 -0.55 8.43 8.04 2dgoA12 GLY 173 HA2 0.00 0.19 0.90 -0.51 4.01 4.60 2dgoA12 GLY 173 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2dgoA12 PRO 174 HA 0.00 0.08 0.41 -0.51 4.44 4.42 2dgoA12 PRO 174 HB2 0.00 0.03 -0.04 -0.04 2.28 2.22 2dgoA12 PRO 174 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2dgoA12 PRO 174 HG2 0.00 0.02 0.02 -0.04 2.03 2.02 2dgoA12 PRO 174 HG3 0.00 0.05 -0.00 -0.04 2.03 2.03 2dgoA12 PRO 174 HD2 0.00 0.23 -0.00 -0.04 3.68 3.87 2dgoA12 PRO 174 HD3 0.00 0.01 -0.29 -0.04 3.65 3.33 2dgoA12 SER 175 H 0.00 0.10 -0.21 -0.55 8.46 7.81 2dgoA12 SER 175 HA 0.00 0.13 0.71 -0.75 4.49 4.58 2dgoA12 SER 175 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 2dgoA12 SER 175 HB3 0.00 0.03 0.00 -0.04 3.93 3.92 2dgoA12 SER 176 H 0.00 0.13 0.11 -0.55 8.46 8.16 2dgoA12 SER 176 HA 0.00 0.11 0.31 -0.75 4.49 4.16 2dgoA12 SER 176 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2dgoA12 SER 176 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 2dgoA12 GLY 177 H 0.00 0.04 -0.21 -0.55 8.43 7.71 2dgoA12 GLY 177 HA2 0.00 0.18 0.38 -0.51 4.01 4.06 2dgoA12 GLY 177 HA3 0.00 0.00 0.13 -0.51 4.01 3.63