============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 87.867 62.423 190.245 -99.200 -91.000 PHE 26 1.000 79.093 58.404 182.800 -99.200 -91.000 HIS 43 0.900 64.276 68.890 205.261 -99.200 -91.000 TYR 49 0.840 54.445 69.917 199.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6eI1 GLY 66 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 3g6eI1 GLY 66 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 3g6eI1 VAL 67 H -0.00 0.11 0.07 -0.55 8.24 7.87 3g6eI1 VAL 67 HA -0.01 0.09 0.52 -0.75 4.13 3.98 3g6eI1 VAL 67 HB -0.01 -0.05 0.10 -0.04 2.12 2.11 3g6eI1 VAL 67 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.85 3g6eI1 VAL 67 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 3g6eI1 PRO 68 HA -0.00 0.09 0.41 -0.51 4.44 4.42 3g6eI1 PRO 68 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 3g6eI1 PRO 68 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 3g6eI1 PRO 68 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 3g6eI1 PRO 68 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 3g6eI1 PRO 68 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 3g6eI1 PRO 68 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 3g6eI1 PRO 69 HA -0.00 0.13 0.50 -0.51 4.44 4.56 3g6eI1 PRO 69 HB2 0.00 -0.14 0.04 -0.04 2.28 2.13 3g6eI1 PRO 69 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 3g6eI1 PRO 69 HG2 0.00 -0.06 0.07 -0.04 2.03 2.00 3g6eI1 PRO 69 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3g6eI1 PRO 69 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 3g6eI1 PRO 69 HD3 -0.00 0.20 0.14 -0.04 3.65 3.95 3g6eI1 THR 70 H -0.00 0.18 0.16 -0.55 8.28 8.07 3g6eI1 THR 70 HA -0.00 0.13 0.41 -0.75 4.39 4.17 3g6eI1 THR 70 HB -0.00 0.01 0.06 -0.04 4.32 4.34 3g6eI1 THR 70 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 3g6eI1 ALA 71 H 0.00 0.11 -0.08 -0.55 8.40 7.88 3g6eI1 ALA 71 HA 0.01 0.10 0.33 -0.75 4.34 4.03 3g6eI1 ALA 71 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3g6eI1 GLU 72 H 0.00 0.19 -0.43 -0.55 8.60 7.82 3g6eI1 GLU 72 HA 0.01 0.15 0.60 -0.75 4.29 4.30 3g6eI1 GLU 72 HB2 0.00 0.15 0.01 -0.04 2.09 2.21 3g6eI1 GLU 72 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3g6eI1 GLU 72 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 3g6eI1 GLU 72 HG3 0.01 -0.09 -0.05 -0.04 2.34 2.16 3g6eI1 LEU 73 H 0.00 0.30 -0.15 -0.55 8.37 7.97 3g6eI1 LEU 73 HA 0.00 0.05 0.40 -0.75 4.35 4.05 3g6eI1 LEU 73 HB2 -0.00 0.11 0.12 -0.04 1.64 1.84 3g6eI1 LEU 73 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.61 3g6eI1 LEU 73 HG -0.00 0.11 -0.06 -0.04 1.64 1.65 3g6eI1 LEU 73 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 3g6eI1 LEU 73 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3g6eI1 ILE 74 H 0.01 0.23 -0.45 -0.55 8.25 7.49 3g6eI1 ILE 74 HA 0.02 0.08 0.51 -0.75 4.18 4.04 3g6eI1 ILE 74 HB 0.02 0.13 -0.01 -0.04 1.89 1.99 3g6eI1 ILE 74 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.33 3g6eI1 ILE 74 HG13 0.01 0.17 -0.03 -0.04 1.21 1.32 3g6eI1 ILE 74 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 3g6eI1 ILE 74 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.69 3g6eI1 LYS 75 H 0.03 0.20 -0.21 -0.55 8.42 7.88 3g6eI1 LYS 75 HA 0.06 0.07 0.40 -0.75 4.32 4.10 3g6eI1 LYS 75 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 3g6eI1 LYS 75 HB3 0.04 0.08 0.20 -0.04 1.79 2.06 3g6eI1 LYS 75 HG2 0.06 0.06 -0.01 -0.04 1.46 1.53 3g6eI1 LYS 75 HG3 0.03 -0.07 0.06 -0.04 1.46 1.45 3g6eI1 LYS 75 HD2 0.02 -0.07 0.08 -0.04 1.69 1.68 3g6eI1 LYS 75 HD3 0.03 0.07 0.12 -0.04 1.68 1.86 3g6eI1 LYS 75 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 3g6eI1 LYS 75 HE3 0.02 0.02 0.03 -0.04 2.99 3.03 3g6eI1 ASP 76 H 0.02 0.14 -0.51 -0.55 8.40 7.50 3g6eI1 ASP 76 HA 0.01 0.12 0.57 -0.75 4.63 4.57 3g6eI1 ASP 76 HB2 0.01 0.07 0.06 -0.04 2.71 2.80 3g6eI1 ASP 76 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.60 3g6eI1 GLU 77 H 0.01 0.26 -0.14 -0.55 8.60 8.19 3g6eI1 GLU 77 HA 0.00 0.15 0.71 -0.75 4.29 4.40 3g6eI1 GLU 77 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 3g6eI1 GLU 77 HB3 0.01 -0.06 0.24 -0.04 1.99 2.14 3g6eI1 GLU 77 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.31 3g6eI1 GLU 77 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.20 3g6eI1 ALA 78 H 0.03 0.04 -0.62 -0.55 8.40 7.30 3g6eI1 ALA 78 HA 0.08 0.21 0.90 -0.75 4.34 4.78 3g6eI1 ALA 78 HB3 0.14 0.01 0.02 -0.04 1.41 1.55 3g6eI1 GLY 79 H 0.01 0.21 -0.01 -0.55 8.43 8.09 3g6eI1 GLY 79 HA2 -0.11 0.04 0.33 -0.51 4.01 3.76 3g6eI1 GLY 79 HA3 -0.23 0.14 0.66 -0.51 4.01 4.06 3g6eI1 PHE 80 H 0.16 0.06 -0.21 -0.55 8.34 7.79 3g6eI1 PHE 80 HA 0.01 0.12 0.87 -0.75 4.62 4.86 3g6eI1 PHE 80 HB2 0.01 -0.05 -0.07 -0.04 3.15 3.00 3g6eI1 PHE 80 HB3 0.01 0.09 -0.05 -0.04 3.06 3.07 3g6eI1 PHE 80 HD2 0.01 -0.06 -0.09 -0.04 7.28 7.10 3g6eI1 PHE 80 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.32 3g6eI1 PHE 80 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 3g6eI1 GLU 81 H 0.15 0.06 0.15 -0.55 8.60 8.41 3g6eI1 GLU 81 HA 0.06 0.19 0.82 -0.75 4.29 4.61 3g6eI1 GLU 81 HB2 0.05 -0.06 0.17 -0.04 2.09 2.22 3g6eI1 GLU 81 HB3 0.04 -0.00 -0.02 -0.04 1.99 1.96 3g6eI1 GLU 81 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3g6eI1 GLU 81 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 3g6eI1 THR 82 H 0.09 0.02 0.14 -0.55 8.28 7.98 3g6eI1 THR 82 HA 0.03 0.10 0.61 -0.75 4.39 4.39 3g6eI1 THR 82 HB 0.04 0.07 -0.02 -0.04 4.32 4.37 3g6eI1 THR 82 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3g6eI1 GLY 83 H 0.01 0.06 0.06 -0.55 8.43 8.03 3g6eI1 GLY 83 HA2 -0.01 0.11 0.47 -0.51 4.01 4.08 3g6eI1 GLY 83 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.89 3g6eI1 SER 84 H -0.02 0.24 0.17 -0.55 8.46 8.31 3g6eI1 SER 84 HA -0.02 0.14 0.59 -0.75 4.49 4.44 3g6eI1 SER 84 HB2 -0.05 -0.19 0.08 -0.04 3.95 3.75 3g6eI1 SER 84 HB3 -0.05 0.13 -0.13 -0.04 3.93 3.84 3g6eI1 GLY 85 H -0.03 0.14 0.12 -0.55 8.43 8.11 3g6eI1 GLY 85 HA2 -0.02 0.12 0.59 -0.51 4.01 4.20 3g6eI1 GLY 85 HA3 -0.02 0.02 0.30 -0.51 4.01 3.79 3g6eI1 GLU 86 H -0.05 0.08 -0.08 -0.55 8.60 8.00 3g6eI1 GLU 86 HA -0.04 0.23 0.69 -0.75 4.29 4.42 3g6eI1 GLU 86 HB2 -0.06 -0.07 0.06 -0.04 2.09 1.97 3g6eI1 GLU 86 HB3 -0.06 0.04 0.01 -0.04 1.99 1.93 3g6eI1 GLU 86 HG2 -0.03 0.07 0.06 -0.04 2.34 2.39 3g6eI1 GLU 86 HG3 -0.03 -0.01 -0.28 -0.04 2.34 1.98 3g6eI1 PRO 87 HA -0.07 0.17 0.34 -0.51 4.44 4.38 3g6eI1 PRO 87 HB2 -0.03 -0.01 -0.23 -0.04 2.28 1.98 3g6eI1 PRO 87 HB3 -0.02 0.13 -0.22 -0.04 2.02 1.86 3g6eI1 PRO 87 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.98 3g6eI1 PRO 87 HG3 -0.02 0.10 -0.01 -0.04 2.03 2.06 3g6eI1 PRO 87 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 3g6eI1 PRO 87 HD3 -0.03 0.19 -0.10 -0.04 3.65 3.67 3g6eI1 GLN 88 H -0.10 0.13 -0.10 -0.55 8.47 7.86 3g6eI1 GLN 88 HA -0.20 0.01 0.30 -0.75 4.36 3.72 3g6eI1 GLN 88 HB2 -0.03 0.07 -0.08 -0.04 2.15 2.07 3g6eI1 GLN 88 HB3 -0.09 0.10 0.08 -0.04 2.02 2.08 3g6eI1 GLN 88 HG2 -0.06 -0.02 -0.04 -0.04 2.40 2.24 3g6eI1 GLN 88 HG3 0.07 -0.01 0.09 -0.04 2.39 2.49 3g6eI1 GLN 88 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 3g6eI1 GLN 88 HE22 0.08 -0.02 0.01 -0.04 7.69 7.72 3g6eI1 GLU 89 H -0.19 0.48 -0.87 -0.55 8.60 7.47 3g6eI1 GLU 89 HA -0.25 0.07 0.47 -0.75 4.29 3.82 3g6eI1 GLU 89 HB2 -0.12 0.06 -0.07 -0.04 2.09 1.92 3g6eI1 GLU 89 HB3 -0.11 -0.04 -0.00 -0.04 1.99 1.79 3g6eI1 GLU 89 HG2 -0.09 -0.04 -0.02 -0.04 2.34 2.16 3g6eI1 GLU 89 HG3 -0.11 0.04 -0.02 -0.04 2.34 2.21 3g6eI1 ASP 90 H -0.24 0.23 -0.19 -0.55 8.40 7.66 3g6eI1 ASP 90 HA -0.17 0.15 0.83 -0.75 4.63 4.69 3g6eI1 ASP 90 HB2 -0.10 0.05 0.15 -0.04 2.71 2.77 3g6eI1 ASP 90 HB3 -0.08 0.03 -0.02 -0.04 2.70 2.59 3g6eI1 PHE 91 H -0.06 0.18 0.01 -0.55 8.34 7.92 3g6eI1 PHE 91 HA -0.07 0.01 0.71 -0.75 4.62 4.52 3g6eI1 PHE 91 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 3g6eI1 PHE 91 HB3 -0.06 0.09 -0.11 -0.04 3.06 2.94 3g6eI1 PHE 91 HD2 -0.03 -0.06 -0.23 -0.04 7.28 6.92 3g6eI1 PHE 91 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.23 3g6eI1 PHE 91 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.22 3g6eI1 VAL 92 H 0.04 0.51 0.33 -0.55 8.24 8.57 3g6eI1 VAL 92 HA -0.26 0.14 0.93 -0.75 4.13 4.18 3g6eI1 VAL 92 HB -0.20 -0.13 0.12 -0.04 2.12 1.87 3g6eI1 VAL 92 HG13 -0.61 0.03 -0.05 -0.04 0.97 0.30 3g6eI1 VAL 92 HG23 -0.09 0.06 -0.18 -0.04 0.95 0.69 3g6eI1 ALA 93 H -0.13 0.12 0.13 -0.55 8.40 7.97 3g6eI1 ALA 93 HA -0.08 0.20 0.64 -0.75 4.34 4.34 3g6eI1 ALA 93 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 3g6eI1 ASP 94 H 0.08 0.30 0.23 -0.55 8.40 8.46 3g6eI1 ASP 94 HA -0.04 0.08 0.75 -0.75 4.63 4.68 3g6eI1 ASP 94 HB2 0.04 0.02 -0.12 -0.04 2.71 2.61 3g6eI1 ASP 94 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.59 3g6eI1 LEU 95 H -0.03 0.53 0.31 -0.55 8.37 8.64 3g6eI1 LEU 95 HA 0.00 0.22 0.84 -0.75 4.35 4.66 3g6eI1 LEU 95 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 3g6eI1 LEU 95 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 3g6eI1 LEU 95 HG 0.01 0.04 -0.23 -0.04 1.64 1.43 3g6eI1 LEU 95 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 3g6eI1 LEU 95 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 3g6eI1 SER 96 H -0.00 0.09 0.15 -0.55 8.46 8.15 3g6eI1 SER 96 HA -0.01 0.15 0.94 -0.75 4.49 4.81 3g6eI1 SER 96 HB2 -0.01 -0.05 0.24 -0.04 3.95 4.10 3g6eI1 SER 96 HB3 -0.01 0.18 0.03 -0.04 3.93 4.09 3g6eI1 VAL 97 H -0.01 0.19 0.21 -0.55 8.24 8.08 3g6eI1 VAL 97 HA -0.01 0.19 0.62 -0.75 4.13 4.18 3g6eI1 VAL 97 HB -0.00 0.00 0.14 -0.04 2.12 2.21 3g6eI1 VAL 97 HG13 -0.00 0.03 0.00 -0.04 0.97 0.95 3g6eI1 VAL 97 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 3g6eI1 ASP 98 H -0.00 0.09 0.11 -0.55 8.40 8.05 3g6eI1 ASP 98 HA -0.00 0.17 0.53 -0.75 4.63 4.57 3g6eI1 ASP 98 HB2 -0.00 0.00 0.09 -0.04 2.71 2.75 3g6eI1 ASP 98 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 3g6eI1 GLN 99 H -0.00 -0.01 -0.36 -0.55 8.47 7.55 3g6eI1 GLN 99 HA -0.00 0.19 0.54 -0.75 4.36 4.33 3g6eI1 GLN 99 HB2 -0.00 -0.27 0.10 -0.04 2.15 1.94 3g6eI1 GLN 99 HB3 0.00 0.16 0.08 -0.04 2.02 2.22 3g6eI1 GLN 99 HG2 0.00 0.11 0.07 -0.04 2.40 2.54 3g6eI1 GLN 99 HG3 -0.00 -0.09 0.00 -0.04 2.39 2.26 3g6eI1 GLN 99 HE21 0.00 0.11 -0.00 -0.04 6.97 7.04 3g6eI1 GLN 99 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.60 3g6eI1 VAL 100 H -0.00 0.21 -0.34 -0.55 8.24 7.56 3g6eI1 VAL 100 HA -0.00 0.17 0.66 -0.75 4.13 4.20 3g6eI1 VAL 100 HB -0.00 0.10 0.06 -0.04 2.12 2.24 3g6eI1 VAL 100 HG13 -0.00 -0.00 0.04 -0.04 0.97 0.96 3g6eI1 VAL 100 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 3g6eI1 LYS 101 H -0.00 0.13 -0.30 -0.55 8.42 7.70 3g6eI1 LYS 101 HA -0.00 0.10 0.46 -0.75 4.32 4.12 3g6eI1 LYS 101 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 3g6eI1 LYS 101 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 3g6eI1 LYS 101 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 3g6eI1 LYS 101 HG3 -0.00 0.13 0.09 -0.04 1.46 1.63 3g6eI1 LYS 101 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 3g6eI1 LYS 101 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 3g6eI1 LYS 101 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3g6eI1 LYS 101 HE3 0.00 0.03 -0.04 -0.04 2.99 2.95 3g6eI1 GLN 102 H -0.01 0.12 -0.51 -0.55 8.47 7.53 3g6eI1 GLN 102 HA -0.01 0.15 0.64 -0.75 4.36 4.39 3g6eI1 GLN 102 HB2 -0.01 0.10 0.05 -0.04 2.15 2.25 3g6eI1 GLN 102 HB3 -0.01 0.02 0.01 -0.04 2.02 2.01 3g6eI1 GLN 102 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.35 3g6eI1 GLN 102 HG3 -0.00 0.15 0.04 -0.04 2.39 2.53 3g6eI1 GLN 102 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 3g6eI1 GLN 102 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 3g6eI1 ILE 103 H -0.01 0.15 -0.19 -0.55 8.25 7.65 3g6eI1 ILE 103 HA -0.03 0.11 0.49 -0.75 4.18 4.00 3g6eI1 ILE 103 HB -0.02 0.07 0.08 -0.04 1.89 1.98 3g6eI1 ILE 103 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 3g6eI1 ILE 103 HG13 -0.01 -0.00 0.12 -0.04 1.21 1.28 3g6eI1 ILE 103 HG23 -0.02 0.00 0.03 -0.04 0.93 0.90 3g6eI1 ILE 103 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 3g6eI1 ALA 104 H -0.03 0.13 -0.41 -0.55 8.40 7.55 3g6eI1 ALA 104 HA -0.06 0.12 0.41 -0.75 4.34 4.06 3g6eI1 ALA 104 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.37 3g6eI1 GLU 105 H -0.05 0.14 -0.47 -0.55 8.60 7.67 3g6eI1 GLU 105 HA -0.09 0.09 0.44 -0.75 4.29 3.98 3g6eI1 GLU 105 HB2 -0.03 0.13 0.05 -0.04 2.09 2.21 3g6eI1 GLU 105 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 3g6eI1 GLU 105 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 3g6eI1 GLU 105 HG3 -0.01 0.15 0.08 -0.04 2.34 2.52 3g6eI1 GLN 106 H -0.09 0.11 -0.37 -0.55 8.47 7.56 3g6eI1 GLN 106 HA -0.07 0.08 0.46 -0.75 4.36 4.07 3g6eI1 GLN 106 HB2 -0.06 0.08 0.11 -0.04 2.15 2.24 3g6eI1 GLN 106 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.89 3g6eI1 GLN 106 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.31 3g6eI1 GLN 106 HG3 -0.04 0.16 0.08 -0.04 2.39 2.55 3g6eI1 GLN 106 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3g6eI1 GLN 106 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 3g6eI1 LYS 107 H -0.14 0.24 -0.10 -0.55 8.42 7.86 3g6eI1 LYS 107 HA -0.08 0.08 0.78 -0.75 4.32 4.35 3g6eI1 LYS 107 HB2 -0.08 0.06 0.15 -0.04 1.87 1.96 3g6eI1 LYS 107 HB3 -0.05 -0.13 -0.01 -0.04 1.79 1.56 3g6eI1 LYS 107 HG2 -0.04 0.04 -0.06 -0.04 1.46 1.36 3g6eI1 LYS 107 HG3 -0.05 0.04 -0.00 -0.04 1.46 1.40 3g6eI1 LYS 107 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 3g6eI1 LYS 107 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.53 3g6eI1 LYS 107 HE2 -0.01 -0.14 -0.03 -0.04 2.99 2.77 3g6eI1 LYS 107 HE3 -0.02 0.20 -0.08 -0.04 2.99 3.05 3g6eI1 HIS 108 H 0.00 0.17 0.23 -0.55 8.41 8.27 3g6eI1 HIS 108 HA -0.03 0.24 0.93 -0.75 4.63 5.03 3g6eI1 HIS 108 HB2 -0.02 0.02 0.08 -0.04 3.26 3.30 3g6eI1 HIS 108 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.10 3g6eI1 HIS 108 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.87 3g6eI1 HIS 108 HE1 -0.00 -0.09 -0.06 -0.04 7.75 7.55 3g6eI1 PRO 109 HA 0.00 0.24 0.70 -0.51 4.44 4.88 3g6eI1 PRO 109 HB2 0.00 0.04 0.06 -0.04 2.28 2.35 3g6eI1 PRO 109 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3g6eI1 PRO 109 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 3g6eI1 PRO 109 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 3g6eI1 PRO 109 HD2 0.03 -0.06 0.32 -0.04 3.68 3.92 3g6eI1 PRO 109 HD3 0.07 0.17 0.18 -0.04 3.65 4.04 3g6eI1 ASP 110 H 0.00 -0.02 -0.20 -0.55 8.40 7.63 3g6eI1 ASP 110 HA -0.01 0.11 0.46 -0.75 4.63 4.44 3g6eI1 ASP 110 HB2 -0.02 -0.07 -0.01 -0.04 2.71 2.57 3g6eI1 ASP 110 HB3 -0.01 -0.00 -0.05 -0.04 2.70 2.59 3g6eI1 LEU 111 H -0.01 0.06 -0.31 -0.55 8.37 7.56 3g6eI1 LEU 111 HA -0.02 0.09 0.67 -0.75 4.35 4.34 3g6eI1 LEU 111 HB2 -0.01 0.18 -0.02 -0.04 1.64 1.75 3g6eI1 LEU 111 HB3 -0.01 -0.16 0.06 -0.04 1.64 1.49 3g6eI1 LEU 111 HG -0.03 -0.09 -0.09 -0.04 1.64 1.39 3g6eI1 LEU 111 HD13 -0.03 0.05 0.06 -0.04 0.93 0.97 3g6eI1 LEU 111 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 3g6eI1 LEU 112 H -0.03 0.08 0.11 -0.55 8.37 7.99 3g6eI1 LEU 112 HA -0.12 0.26 0.59 -0.75 4.35 4.32 3g6eI1 LEU 112 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.58 3g6eI1 LEU 112 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.65 3g6eI1 LEU 112 HG -0.02 0.05 -0.07 -0.04 1.64 1.55 3g6eI1 LEU 112 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 3g6eI1 LEU 112 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 3g6eI1 SER 113 H -0.04 0.01 -0.24 -0.55 8.46 7.64 3g6eI1 SER 113 HA 0.03 -0.01 0.47 -0.75 4.49 4.22 3g6eI1 SER 113 HB2 0.05 -0.08 -0.13 -0.04 3.95 3.74 3g6eI1 SER 113 HB3 0.03 -0.00 -0.09 -0.04 3.93 3.83 3g6eI1 TYR 114 H 0.28 0.01 0.19 -0.55 8.29 8.21 3g6eI1 TYR 114 HA 0.01 0.22 0.55 -0.75 4.56 4.58 3g6eI1 TYR 114 HB2 0.01 -0.12 0.15 -0.04 3.06 3.06 3g6eI1 TYR 114 HB3 0.00 0.01 0.04 -0.04 2.98 2.99 3g6eI1 TYR 114 HD2 0.00 -0.07 0.08 -0.04 7.15 7.12 3g6eI1 TYR 114 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 3g6eI1 ASP 115 H 0.15 -0.06 0.07 -0.55 8.40 8.01 3g6eI1 ASP 115 HA 0.07 0.28 0.74 -0.75 4.63 4.97 3g6eI1 ASP 115 HB2 0.07 -0.06 0.12 -0.04 2.71 2.80 3g6eI1 ASP 115 HB3 0.05 -0.19 0.16 -0.04 2.70 2.67 3g6eI1 LEU 116 H 0.05 0.19 0.16 -0.55 8.37 8.22 3g6eI1 LEU 116 HA 0.06 0.26 0.54 -0.75 4.35 4.46 3g6eI1 LEU 116 HB2 0.04 -0.04 0.06 -0.04 1.64 1.67 3g6eI1 LEU 116 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 3g6eI1 LEU 116 HG 0.06 -0.04 0.04 -0.04 1.64 1.67 3g6eI1 LEU 116 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 3g6eI1 LEU 116 HD23 0.14 0.04 -0.06 -0.04 0.89 0.97 3g6eI1 THR 117 H 0.04 0.03 -0.11 -0.55 8.28 7.69 3g6eI1 THR 117 HA 0.02 0.16 0.44 -0.75 4.39 4.25 3g6eI1 THR 117 HB 0.03 -0.03 0.06 -0.04 4.32 4.33 3g6eI1 THR 117 HG23 0.02 0.03 -0.03 -0.04 1.22 1.19 3g6eI1 ASN 118 H 0.04 0.09 -0.16 -0.55 8.53 7.95 3g6eI1 ASN 118 HA 0.02 0.12 0.49 -0.75 4.76 4.64 3g6eI1 ASN 118 HB2 0.06 -0.00 0.03 -0.04 2.88 2.92 3g6eI1 ASN 118 HB3 0.04 0.06 0.07 -0.04 2.79 2.91 3g6eI1 ASN 118 HD21 0.04 0.08 0.01 -0.04 7.03 7.11 3g6eI1 ASN 118 HD22 0.06 -0.10 0.05 -0.04 7.74 7.71 3g6eI1 ALA 119 H 0.03 0.14 -0.62 -0.55 8.40 7.40 3g6eI1 ALA 119 HA 0.01 0.06 0.46 -0.75 4.34 4.11 3g6eI1 ALA 119 HB3 0.01 0.11 0.07 -0.04 1.41 1.57 3g6eI1 ALA 120 H 0.01 0.25 -0.36 -0.55 8.40 7.75 3g6eI1 ALA 120 HA -0.00 0.12 0.50 -0.75 4.34 4.20 3g6eI1 ALA 120 HB3 0.00 0.06 0.08 -0.04 1.41 1.52 3g6eI1 LYS 121 H 0.01 0.20 -0.26 -0.55 8.42 7.82 3g6eI1 LYS 121 HA 0.01 0.04 0.35 -0.75 4.32 3.96 3g6eI1 LYS 121 HB2 0.01 0.16 0.08 -0.04 1.87 2.08 3g6eI1 LYS 121 HB3 0.01 0.01 0.02 -0.04 1.79 1.80 3g6eI1 LYS 121 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 3g6eI1 LYS 121 HG3 0.01 0.11 0.09 -0.04 1.46 1.63 3g6eI1 LYS 121 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3g6eI1 LYS 121 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 3g6eI1 LYS 121 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3g6eI1 LYS 121 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.84 3g6eI1 GLU 122 H 0.01 0.25 -0.44 -0.55 8.60 7.87 3g6eI1 GLU 122 HA 0.01 0.10 0.47 -0.75 4.29 4.11 3g6eI1 GLU 122 HB2 -0.00 0.16 0.04 -0.04 2.09 2.24 3g6eI1 GLU 122 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 3g6eI1 GLU 122 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 3g6eI1 GLU 122 HG3 0.01 0.12 0.05 -0.04 2.34 2.48 3g6eI1 VAL 123 H -0.00 0.27 -0.31 -0.55 8.24 7.64 3g6eI1 VAL 123 HA -0.00 0.10 0.46 -0.75 4.13 3.94 3g6eI1 VAL 123 HB -0.00 0.10 0.12 -0.04 2.12 2.29 3g6eI1 VAL 123 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 3g6eI1 VAL 123 HG23 -0.01 0.05 0.00 -0.04 0.95 0.95 3g6eI1 VAL 124 H 0.00 0.38 -0.12 -0.55 8.24 7.95 3g6eI1 VAL 124 HA 0.01 0.01 0.43 -0.75 4.13 3.82 3g6eI1 VAL 124 HB 0.01 0.12 0.08 -0.04 2.12 2.29 3g6eI1 VAL 124 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 3g6eI1 VAL 124 HG23 0.00 0.09 0.02 -0.04 0.95 1.02 3g6eI1 GLY 125 H 0.01 0.20 -0.69 -0.55 8.43 7.41 3g6eI1 GLY 125 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 3g6eI1 GLY 125 HA3 0.01 0.09 0.28 -0.51 4.01 3.88 3g6eI1 THR 126 H 0.01 -0.10 -0.82 -0.55 8.28 6.81 3g6eI1 THR 126 HA 0.01 0.18 0.68 -0.75 4.39 4.51 3g6eI1 THR 126 HB 0.01 0.07 -0.07 -0.04 4.32 4.28 3g6eI1 THR 126 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 3g6eI1 CYS 127 H 0.01 0.01 -0.04 -0.55 8.50 7.94 3g6eI1 CYS 127 HA 0.02 0.11 0.39 -0.75 4.58 4.35 3g6eI1 CYS 127 HB2 0.02 0.03 0.21 -0.04 2.97 3.19 3g6eI1 CYS 127 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.90 3g6eI1 THR 128 H 0.03 0.37 0.11 -0.55 8.28 8.25 3g6eI1 THR 128 HA 0.11 0.14 0.53 -0.75 4.39 4.41 3g6eI1 THR 128 HB 0.04 0.04 0.00 -0.04 4.32 4.37 3g6eI1 THR 128 HG23 0.11 0.01 0.10 -0.04 1.22 1.39 3g6eI1 SER 129 H 0.03 0.13 -0.79 -0.55 8.46 7.28 3g6eI1 SER 129 HA 0.01 0.13 0.59 -0.75 4.49 4.47 3g6eI1 SER 129 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 3g6eI1 SER 129 HB3 0.01 -0.02 -0.10 -0.04 3.93 3.78 3g6eI1 LEU 130 H 0.04 -0.00 -0.45 -0.55 8.37 7.41 3g6eI1 LEU 130 HA 0.00 0.12 0.69 -0.75 4.35 4.42 3g6eI1 LEU 130 HB2 0.02 0.16 0.03 -0.04 1.64 1.81 3g6eI1 LEU 130 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.49 3g6eI1 LEU 130 HG 0.01 0.11 0.04 -0.04 1.64 1.77 3g6eI1 LEU 130 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 3g6eI1 LEU 130 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 3g6eI1 GLY 131 H 0.08 0.20 0.25 -0.55 8.43 8.40 3g6eI1 GLY 131 HA2 0.15 0.03 0.30 -0.51 4.01 3.98 3g6eI1 GLY 131 HA3 0.05 0.25 0.89 -0.51 4.01 4.68 3g6eI1 VAL 132 H 0.13 0.21 0.21 -0.55 8.24 8.24 3g6eI1 VAL 132 HA 0.00 0.33 0.78 -0.75 4.13 4.48 3g6eI1 VAL 132 HB 0.02 -0.08 -0.09 -0.04 2.12 1.93 3g6eI1 VAL 132 HG13 -0.01 0.01 -0.31 -0.04 0.97 0.62 3g6eI1 VAL 132 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 3g6eI1 THR 133 H -0.17 0.47 0.19 -0.55 8.28 8.22 3g6eI1 THR 133 HA -0.37 0.12 0.77 -0.75 4.39 4.15 3g6eI1 THR 133 HB -0.30 0.00 0.03 -0.04 4.32 4.01 3g6eI1 THR 133 HG23 -0.44 0.03 -0.01 -0.04 1.22 0.76 3g6eI1 ILE 134 H -0.14 0.20 0.16 -0.55 8.25 7.92 3g6eI1 ILE 134 HA -0.06 0.26 0.90 -0.75 4.18 4.53 3g6eI1 ILE 134 HB -0.04 0.02 0.08 -0.04 1.89 1.90 3g6eI1 ILE 134 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.28 3g6eI1 ILE 134 HG13 -0.04 -0.01 -0.29 -0.04 1.21 0.83 3g6eI1 ILE 134 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3g6eI1 ILE 134 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 3g6eI1 GLU 135 H -0.04 0.28 0.14 -0.55 8.60 8.44 3g6eI1 GLU 135 HA -0.04 0.26 0.72 -0.75 4.29 4.47 3g6eI1 GLU 135 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 3g6eI1 GLU 135 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.91 3g6eI1 GLU 135 HG2 -0.03 0.22 0.08 -0.04 2.34 2.56 3g6eI1 GLU 135 HG3 -0.02 -0.16 0.14 -0.04 2.34 2.25