============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 15 0.900 -10.655 -11.286 12.054 -99.200 -91.000 TRP 16 1.040 -13.009 -14.572 3.257 -99.200 -91.000 TRP6 16 1.020 -11.091 -14.185 1.939 -99.200 -91.000 PHE 29 1.000 -9.441 -4.870 8.084 -99.200 -91.000 HIS 31 0.900 -14.761 -10.902 4.285 -99.200 -91.000 TYR 33 0.840 -4.541 -14.823 -1.003 -99.200 -91.000 TYR 42 0.840 6.411 -9.384 10.427 -99.200 -91.000 PHE 43 1.000 8.358 -13.491 8.118 -99.200 -91.000 TYR 44 0.840 12.321 -8.413 0.116 -99.200 -91.000 PHE 47 1.000 12.359 -9.053 11.027 -99.200 -91.000 PHE 57 1.000 2.046 -12.857 3.131 -99.200 -91.000 HIS 59 0.900 9.815 -11.791 -1.076 -99.200 -91.000 TRP 71 1.040 18.444 5.113 -5.633 -99.200 -91.000 TRP6 71 1.020 20.747 4.866 -5.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9nA17 GLY 56 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2d9nA17 GLY 56 HA3 -0.00 -0.09 0.21 -0.51 4.01 3.63 2d9nA17 SER 57 H 0.00 0.12 0.10 -0.55 8.46 8.13 2d9nA17 SER 57 HA 0.00 0.17 0.81 -0.75 4.49 4.71 2d9nA17 SER 57 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 2d9nA17 SER 57 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2d9nA17 SER 58 H 0.00 0.18 0.10 -0.55 8.46 8.20 2d9nA17 SER 58 HA 0.00 0.24 0.85 -0.75 4.49 4.83 2d9nA17 SER 58 HB2 0.00 0.08 -0.02 -0.04 3.95 3.96 2d9nA17 SER 58 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 2d9nA17 GLY 59 H 0.01 0.08 -0.37 -0.55 8.43 7.60 2d9nA17 GLY 59 HA2 0.01 0.21 0.64 -0.51 4.01 4.35 2d9nA17 GLY 59 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 2d9nA17 SER 60 H 0.01 0.20 -0.13 -0.55 8.46 8.00 2d9nA17 SER 60 HA 0.00 0.12 0.63 -0.75 4.49 4.49 2d9nA17 SER 60 HB2 0.01 0.03 -0.00 -0.04 3.95 3.95 2d9nA17 SER 60 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 2d9nA17 SER 61 H -0.00 0.29 0.12 -0.55 8.46 8.32 2d9nA17 SER 61 HA -0.02 0.09 0.59 -0.75 4.49 4.39 2d9nA17 SER 61 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 2d9nA17 SER 61 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2d9nA17 GLY 62 H -0.03 0.23 0.22 -0.55 8.43 8.31 2d9nA17 GLY 62 HA2 -0.03 0.14 0.84 -0.51 4.01 4.46 2d9nA17 GLY 62 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2d9nA17 GLU 63 H -0.04 0.06 0.15 -0.55 8.60 8.23 2d9nA17 GLU 63 HA -0.09 0.19 0.48 -0.75 4.29 4.11 2d9nA17 GLU 63 HB2 -0.05 -0.08 0.20 -0.04 2.09 2.12 2d9nA17 GLU 63 HB3 -0.04 0.08 0.14 -0.04 1.99 2.13 2d9nA17 GLU 63 HG2 -0.02 -0.02 0.11 -0.04 2.34 2.37 2d9nA17 GLU 63 HG3 -0.02 -0.12 -0.01 -0.04 2.34 2.14 2d9nA17 LYS 64 H -0.09 0.14 0.13 -0.55 8.42 8.05 2d9nA17 LYS 64 HA -0.15 0.30 0.54 -0.75 4.32 4.25 2d9nA17 LYS 64 HB2 -0.06 -0.03 -0.08 -0.04 1.87 1.65 2d9nA17 LYS 64 HB3 -0.06 -0.09 -0.27 -0.04 1.79 1.33 2d9nA17 LYS 64 HG2 -0.16 0.21 -0.29 -0.04 1.46 1.19 2d9nA17 LYS 64 HG3 -0.10 -0.09 0.02 -0.04 1.46 1.25 2d9nA17 LYS 64 HD2 -0.10 0.04 -0.08 -0.04 1.69 1.51 2d9nA17 LYS 64 HD3 -0.09 -0.09 -0.12 -0.04 1.68 1.34 2d9nA17 LYS 64 HE2 -0.13 -0.06 -0.46 -0.04 2.99 2.30 2d9nA17 LYS 64 HE3 -0.13 -0.03 -0.48 -0.04 2.99 2.31 2d9nA17 THR 65 H -0.03 -0.09 -0.84 -0.55 8.28 6.77 2d9nA17 THR 65 HA 0.01 -0.02 0.26 -0.75 4.39 3.89 2d9nA17 THR 65 HB 0.00 -0.06 0.03 -0.04 4.32 4.26 2d9nA17 THR 65 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 2d9nA17 VAL 66 H 0.10 0.09 -0.66 -0.55 8.24 7.21 2d9nA17 VAL 66 HA 0.10 0.16 0.65 -0.75 4.13 4.28 2d9nA17 VAL 66 HB 0.40 -0.00 0.01 -0.04 2.12 2.49 2d9nA17 VAL 66 HG13 0.12 -0.02 -0.18 -0.04 0.97 0.85 2d9nA17 VAL 66 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.91 2d9nA17 VAL 67 H 0.08 0.14 0.27 -0.55 8.24 8.18 2d9nA17 VAL 67 HA 0.12 0.13 0.79 -0.75 4.13 4.41 2d9nA17 VAL 67 HB 0.05 -0.06 0.14 -0.04 2.12 2.21 2d9nA17 VAL 67 HG13 0.29 0.01 -0.19 -0.04 0.97 1.04 2d9nA17 VAL 67 HG23 -0.02 0.06 0.02 -0.04 0.95 0.96 2d9nA17 CYS 68 H 0.24 0.60 0.17 -0.55 8.50 8.96 2d9nA17 CYS 68 HA -0.11 0.03 0.35 -0.75 4.58 4.10 2d9nA17 CYS 68 HB2 0.45 0.13 -0.01 -0.04 2.97 3.50 2d9nA17 CYS 68 HB3 0.32 -0.07 0.02 -0.04 2.97 3.20 2d9nA17 LYS 69 H -0.07 0.12 0.19 -0.55 8.42 8.11 2d9nA17 LYS 69 HA -0.00 0.24 0.64 -0.75 4.32 4.45 2d9nA17 LYS 69 HB2 -0.21 0.03 0.03 -0.04 1.87 1.68 2d9nA17 LYS 69 HB3 -0.12 0.10 0.09 -0.04 1.79 1.82 2d9nA17 LYS 69 HG2 -0.33 -0.18 0.12 -0.04 1.46 1.03 2d9nA17 LYS 69 HG3 -0.31 0.06 0.01 -0.04 1.46 1.17 2d9nA17 LYS 69 HD2 -0.23 0.06 0.02 -0.04 1.69 1.50 2d9nA17 LYS 69 HD3 -0.27 0.10 0.06 -0.04 1.68 1.53 2d9nA17 LYS 69 HE2 -1.27 0.08 -0.02 -0.04 2.99 1.74 2d9nA17 LYS 69 HE3 -0.26 -0.17 0.09 -0.04 2.99 2.60 2d9nA17 HIS 70 H 0.24 -0.01 -0.05 -0.55 8.41 8.04 2d9nA17 HIS 70 HA 0.00 0.26 0.50 -0.75 4.63 4.64 2d9nA17 HIS 70 HB2 0.09 -0.16 -0.05 -0.04 3.26 3.10 2d9nA17 HIS 70 HB3 0.04 0.24 -0.35 -0.04 3.20 3.09 2d9nA17 HIS 70 HD2 0.02 0.12 0.02 -0.04 6.97 7.08 2d9nA17 HIS 70 HE1 -0.05 0.05 0.02 -0.04 7.75 7.72 2d9nA17 TRP 71 H 0.29 0.09 -0.10 -0.55 7.97 7.70 2d9nA17 TRP 71 HA -0.11 -0.03 0.37 -0.75 4.62 4.09 2d9nA17 TRP 71 HB2 -0.84 -0.06 0.09 -0.04 3.23 2.38 2d9nA17 TRP 71 HB3 -0.45 0.02 0.03 -0.04 3.23 2.79 2d9nA17 TRP 71 HD1 -0.17 -0.05 0.04 -0.04 7.22 7.00 2d9nA17 TRP 71 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 2d9nA17 TRP 71 HE3 -0.04 0.07 -0.13 -0.04 7.59 7.44 2d9nA17 TRP 71 HZ2 0.05 -0.04 0.02 -0.04 7.44 7.43 2d9nA17 TRP 71 HZ3 0.08 0.03 -0.24 -0.04 7.13 6.97 2d9nA17 TRP 71 HH2 0.16 -0.20 -0.14 -0.04 7.19 6.96 2d9nA17 LEU 72 H 0.12 0.10 -0.72 -0.55 8.37 7.32 2d9nA17 LEU 72 HA -0.95 0.04 0.27 -0.75 4.35 2.95 2d9nA17 LEU 72 HB2 -0.05 0.13 -0.06 -0.04 1.64 1.62 2d9nA17 LEU 72 HB3 -0.11 0.01 -0.07 -0.04 1.64 1.43 2d9nA17 LEU 72 HG 0.30 0.17 0.01 -0.04 1.64 2.07 2d9nA17 LEU 72 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 2d9nA17 LEU 72 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 2d9nA17 ARG 73 H -0.15 0.30 -0.34 -0.55 8.46 7.72 2d9nA17 ARG 73 HA -0.18 0.18 0.79 -0.75 4.34 4.38 2d9nA17 ARG 73 HB2 -0.08 0.03 0.07 -0.04 1.90 1.88 2d9nA17 ARG 73 HB3 -0.07 -0.01 0.13 -0.04 1.80 1.81 2d9nA17 ARG 73 HG2 -0.10 -0.02 -0.16 -0.04 1.67 1.35 2d9nA17 ARG 73 HG3 -0.06 -0.02 -0.00 -0.04 1.67 1.55 2d9nA17 ARG 73 HD2 -0.10 0.06 0.07 -0.04 3.22 3.21 2d9nA17 ARG 73 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2d9nA17 GLY 74 H -0.28 0.45 -0.48 -0.55 8.43 7.57 2d9nA17 GLY 74 HA2 -0.09 -0.05 0.36 -0.51 4.01 3.72 2d9nA17 GLY 74 HA3 -0.09 0.08 0.46 -0.51 4.01 3.96 2d9nA17 LEU 75 H 0.03 0.33 -0.37 -0.55 8.37 7.82 2d9nA17 LEU 75 HA 0.05 0.28 0.80 -0.75 4.35 4.73 2d9nA17 LEU 75 HB2 0.09 -0.06 0.04 -0.04 1.64 1.67 2d9nA17 LEU 75 HB3 0.13 -0.04 0.16 -0.04 1.64 1.84 2d9nA17 LEU 75 HG 0.02 0.09 -0.10 -0.04 1.64 1.61 2d9nA17 LEU 75 HD13 -0.03 -0.02 -0.42 -0.04 0.93 0.42 2d9nA17 LEU 75 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2d9nA17 CYS 76 H 0.10 0.21 -0.21 -0.55 8.50 8.05 2d9nA17 CYS 76 HA 0.06 0.25 0.88 -0.75 4.58 5.03 2d9nA17 CYS 76 HB2 0.20 -0.19 -0.13 -0.04 2.97 2.81 2d9nA17 CYS 76 HB3 0.21 0.03 0.00 -0.04 2.97 3.18 2d9nA17 LYS 77 H 0.07 0.15 0.10 -0.55 8.42 8.19 2d9nA17 LYS 77 HA 0.09 0.24 0.77 -0.75 4.32 4.67 2d9nA17 LYS 77 HB2 0.04 -0.01 -0.01 -0.04 1.87 1.85 2d9nA17 LYS 77 HB3 0.04 0.04 0.18 -0.04 1.79 2.01 2d9nA17 LYS 77 HG2 0.05 0.09 -0.38 -0.04 1.46 1.18 2d9nA17 LYS 77 HG3 0.04 0.02 -0.09 -0.04 1.46 1.38 2d9nA17 LYS 77 HD2 0.05 -0.03 0.07 -0.04 1.69 1.74 2d9nA17 LYS 77 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 2d9nA17 LYS 77 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2d9nA17 LYS 77 HE3 0.03 0.00 -0.01 -0.04 2.99 2.96 2d9nA17 LYS 78 H 0.15 -0.04 0.03 -0.55 8.42 8.01 2d9nA17 LYS 78 HA 0.03 0.30 0.82 -0.75 4.32 4.72 2d9nA17 LYS 78 HB2 0.07 -0.05 0.10 -0.04 1.87 1.94 2d9nA17 LYS 78 HB3 -0.01 0.02 -0.12 -0.04 1.79 1.65 2d9nA17 LYS 78 HG2 0.02 0.14 -0.09 -0.04 1.46 1.49 2d9nA17 LYS 78 HG3 0.04 -0.16 -0.01 -0.04 1.46 1.30 2d9nA17 LYS 78 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 2d9nA17 LYS 78 HD3 0.05 -0.12 0.04 -0.04 1.68 1.60 2d9nA17 LYS 78 HE2 -0.01 0.01 -0.49 -0.04 2.99 2.46 2d9nA17 LYS 78 HE3 -0.00 0.06 -0.10 -0.04 2.99 2.90 2d9nA17 GLY 79 H 0.28 -0.02 0.05 -0.55 8.43 8.18 2d9nA17 GLY 79 HA2 0.22 0.09 0.33 -0.51 4.01 4.14 2d9nA17 GLY 79 HA3 0.04 0.15 0.52 -0.51 4.01 4.21 2d9nA17 ASP 80 H -0.05 0.26 0.26 -0.55 8.40 8.31 2d9nA17 ASP 80 HA -0.20 0.15 0.61 -0.75 4.63 4.44 2d9nA17 ASP 80 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 2d9nA17 ASP 80 HB3 -0.06 0.04 0.05 -0.04 2.70 2.70 2d9nA17 GLN 81 H -0.09 0.17 -0.50 -0.55 8.47 7.50 2d9nA17 GLN 81 HA -0.07 0.19 0.67 -0.75 4.36 4.40 2d9nA17 GLN 81 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.12 2d9nA17 GLN 81 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.97 2d9nA17 GLN 81 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 2d9nA17 GLN 81 HG3 -0.03 0.02 -0.01 -0.04 2.39 2.34 2d9nA17 GLN 81 HE21 -0.01 0.08 0.16 -0.04 6.97 7.16 2d9nA17 GLN 81 HE22 -0.01 -0.18 0.14 -0.04 7.69 7.60 2d9nA17 CYS 82 H -0.17 -0.05 -0.48 -0.55 8.50 7.26 2d9nA17 CYS 82 HA -0.01 -0.01 0.30 -0.75 4.58 4.11 2d9nA17 CYS 82 HB2 -0.12 -0.18 0.08 -0.04 2.97 2.71 2d9nA17 CYS 82 HB3 -0.38 0.31 0.00 -0.04 2.97 2.86 2d9nA17 GLU 83 H 0.06 0.03 0.16 -0.55 8.60 8.30 2d9nA17 GLU 83 HA -0.16 0.24 0.65 -0.75 4.29 4.26 2d9nA17 GLU 83 HB2 -0.46 0.06 0.11 -0.04 2.09 1.76 2d9nA17 GLU 83 HB3 -0.14 0.05 0.09 -0.04 1.99 1.94 2d9nA17 GLU 83 HG2 0.04 -0.01 0.07 -0.04 2.34 2.39 2d9nA17 GLU 83 HG3 0.19 -0.10 0.05 -0.04 2.34 2.45 2d9nA17 PHE 84 H 0.11 -0.08 -0.27 -0.55 8.34 7.55 2d9nA17 PHE 84 HA -0.01 0.28 0.96 -0.75 4.62 5.09 2d9nA17 PHE 84 HB2 0.12 -0.24 0.00 -0.04 3.15 2.99 2d9nA17 PHE 84 HB3 0.07 0.26 0.00 -0.04 3.06 3.35 2d9nA17 PHE 84 HD2 0.05 -0.03 -0.11 -0.04 7.28 7.15 2d9nA17 PHE 84 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.32 2d9nA17 PHE 84 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 2d9nA17 LEU 85 H 0.17 1.00 0.37 -0.55 8.37 9.37 2d9nA17 LEU 85 HA -0.09 0.05 0.55 -0.75 4.35 4.11 2d9nA17 LEU 85 HB2 0.03 0.18 -0.10 -0.04 1.64 1.71 2d9nA17 LEU 85 HB3 -0.06 -0.15 0.00 -0.04 1.64 1.39 2d9nA17 LEU 85 HG -0.02 -0.07 -0.17 -0.04 1.64 1.34 2d9nA17 LEU 85 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.64 2d9nA17 LEU 85 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.71 2d9nA17 HIS 86 H -0.23 0.22 0.14 -0.55 8.41 8.00 2d9nA17 HIS 86 HA -1.32 0.12 0.80 -0.75 4.63 3.48 2d9nA17 HIS 86 HB2 -0.51 0.06 0.09 -0.04 3.26 2.86 2d9nA17 HIS 86 HB3 -1.35 -0.00 0.19 -0.04 3.20 2.00 2d9nA17 HIS 86 HD2 -0.14 0.05 -0.49 -0.04 6.97 6.35 2d9nA17 HIS 86 HE1 0.06 -0.42 0.11 -0.04 7.75 7.46 2d9nA17 GLU 87 H -0.31 0.15 -0.38 -0.55 8.60 7.51 2d9nA17 GLU 87 HA -0.06 0.18 0.87 -0.75 4.29 4.52 2d9nA17 GLU 87 HB2 0.02 0.06 -0.05 -0.04 2.09 2.07 2d9nA17 GLU 87 HB3 -0.10 -0.02 -0.15 -0.04 1.99 1.68 2d9nA17 GLU 87 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.21 2d9nA17 GLU 87 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.27 2d9nA17 TYR 88 H 0.50 0.17 0.02 -0.55 8.29 8.44 2d9nA17 TYR 88 HA 0.19 0.06 0.33 -0.75 4.56 4.39 2d9nA17 TYR 88 HB2 0.27 0.02 0.11 -0.04 3.06 3.42 2d9nA17 TYR 88 HB3 0.11 -0.01 0.13 -0.04 2.98 3.17 2d9nA17 TYR 88 HD2 0.07 -0.04 -0.12 -0.04 7.15 7.02 2d9nA17 TYR 88 HE2 -0.08 0.04 -0.04 -0.04 6.85 6.72 2d9nA17 ASP 89 H -0.09 0.29 0.12 -0.55 8.40 8.18 2d9nA17 ASP 89 HA 0.07 0.17 0.92 -0.75 4.63 5.04 2d9nA17 ASP 89 HB2 0.02 0.18 -0.10 -0.04 2.71 2.76 2d9nA17 ASP 89 HB3 -0.00 -0.17 0.18 -0.04 2.70 2.66 2d9nA17 MET 90 H 0.07 0.24 0.03 -0.55 8.47 8.26 2d9nA17 MET 90 HA -0.01 0.12 0.25 -0.75 4.52 4.12 2d9nA17 MET 90 HB2 0.03 -0.04 0.01 -0.04 2.15 2.12 2d9nA17 MET 90 HB3 0.03 0.06 0.02 -0.04 2.03 2.10 2d9nA17 MET 90 HG2 0.09 -0.04 0.05 -0.04 2.63 2.69 2d9nA17 MET 90 HG3 0.05 0.03 0.00 -0.04 2.56 2.59 2d9nA17 MET 90 HE3 0.01 0.03 -0.08 -0.04 2.10 2.02 2d9nA17 THR 91 H 0.01 -0.14 -0.86 -0.55 8.28 6.74 2d9nA17 THR 91 HA 0.02 0.19 0.73 -0.75 4.39 4.58 2d9nA17 THR 91 HB 0.02 0.04 0.00 -0.04 4.32 4.34 2d9nA17 THR 91 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2d9nA17 LYS 92 H 0.00 -0.09 0.01 -0.55 8.42 7.80 2d9nA17 LYS 92 HA 0.01 0.10 0.61 -0.75 4.32 4.29 2d9nA17 LYS 92 HB2 -0.01 -0.04 0.17 -0.04 1.87 1.96 2d9nA17 LYS 92 HB3 0.00 0.13 0.24 -0.04 1.79 2.13 2d9nA17 LYS 92 HG2 0.01 -0.13 0.01 -0.04 1.46 1.31 2d9nA17 LYS 92 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2d9nA17 LYS 92 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 2d9nA17 LYS 92 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 2d9nA17 LYS 92 HE2 0.01 0.14 -0.05 -0.04 2.99 3.05 2d9nA17 LYS 92 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2d9nA17 MET 93 H 0.00 0.20 -1.08 -0.55 8.47 7.05 2d9nA17 MET 93 HA -0.01 0.07 0.98 -0.75 4.52 4.81 2d9nA17 MET 93 HB2 -0.16 -0.03 0.01 -0.04 2.15 1.92 2d9nA17 MET 93 HB3 -0.16 0.02 -0.24 -0.04 2.03 1.60 2d9nA17 MET 93 HG2 -0.01 0.17 -0.18 -0.04 2.63 2.57 2d9nA17 MET 93 HG3 0.06 0.01 -0.55 -0.04 2.56 2.03 2d9nA17 MET 93 HE3 -0.41 -0.00 -0.07 -0.04 2.10 1.58 2d9nA17 PRO 94 HA 0.07 0.02 0.45 -0.51 4.44 4.48 2d9nA17 PRO 94 HB2 0.06 0.09 0.02 -0.04 2.28 2.41 2d9nA17 PRO 94 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 2d9nA17 PRO 94 HG2 0.26 0.01 0.13 -0.04 2.03 2.39 2d9nA17 PRO 94 HG3 0.08 0.04 0.10 -0.04 2.03 2.22 2d9nA17 PRO 94 HD2 0.04 0.08 0.23 -0.04 3.68 3.99 2d9nA17 PRO 94 HD3 0.06 0.02 0.27 -0.04 3.65 3.96 2d9nA17 GLU 95 H 0.08 0.11 0.16 -0.55 8.60 8.40 2d9nA17 GLU 95 HA 0.17 -0.04 0.40 -0.75 4.29 4.06 2d9nA17 GLU 95 HB2 0.08 0.01 -0.03 -0.04 2.09 2.11 2d9nA17 GLU 95 HB3 0.13 0.02 0.07 -0.04 1.99 2.17 2d9nA17 GLU 95 HG2 0.09 0.00 -0.01 -0.04 2.34 2.38 2d9nA17 GLU 95 HG3 0.09 0.07 0.07 -0.04 2.34 2.52 2d9nA17 CYS 96 H 0.16 0.53 0.24 -0.55 8.50 8.89 2d9nA17 CYS 96 HA -0.52 0.06 0.46 -0.75 4.58 3.83 2d9nA17 CYS 96 HB2 0.26 0.18 0.00 -0.04 2.97 3.36 2d9nA17 CYS 96 HB3 0.34 -0.11 0.17 -0.04 2.97 3.33 2d9nA17 TYR 97 H -0.43 0.24 0.24 -0.55 8.29 7.79 2d9nA17 TYR 97 HA -0.16 0.15 0.29 -0.75 4.56 4.09 2d9nA17 TYR 97 HB2 -0.28 0.09 0.11 -0.04 3.06 2.94 2d9nA17 TYR 97 HB3 -0.59 -0.04 0.15 -0.04 2.98 2.46 2d9nA17 TYR 97 HD2 -0.44 0.01 0.04 -0.04 7.15 6.71 2d9nA17 TYR 97 HE2 -0.07 0.02 -0.01 -0.04 6.85 6.75 2d9nA17 PHE 98 H -0.31 0.04 -0.37 -0.55 8.34 7.15 2d9nA17 PHE 98 HA -0.21 0.14 0.56 -0.75 4.62 4.36 2d9nA17 PHE 98 HB2 0.02 -0.10 0.09 -0.04 3.15 3.12 2d9nA17 PHE 98 HB3 -0.07 0.17 0.02 -0.04 3.06 3.14 2d9nA17 PHE 98 HD2 -0.19 -0.01 0.03 -0.04 7.28 7.07 2d9nA17 PHE 98 HE2 -0.02 0.03 -0.00 -0.04 7.38 7.36 2d9nA17 PHE 98 HZ 0.05 0.04 -0.00 -0.04 7.32 7.37 2d9nA17 TYR 99 H 0.34 0.10 -0.07 -0.55 8.29 8.11 2d9nA17 TYR 99 HA 0.02 -0.13 0.31 -0.75 4.56 4.01 2d9nA17 TYR 99 HB2 0.03 -0.07 0.03 -0.04 3.06 3.01 2d9nA17 TYR 99 HB3 0.15 0.11 0.04 -0.04 2.98 3.24 2d9nA17 TYR 99 HD2 -0.18 -0.03 -0.09 -0.04 7.15 6.80 2d9nA17 TYR 99 HE2 -0.12 -0.05 -0.46 -0.04 6.85 6.18 2d9nA17 SER 100 H 0.11 0.21 -0.79 -0.55 8.46 7.45 2d9nA17 SER 100 HA 0.08 0.16 0.61 -0.75 4.49 4.58 2d9nA17 SER 100 HB2 0.10 -0.12 -0.18 -0.04 3.95 3.70 2d9nA17 SER 100 HB3 0.06 -0.01 -0.15 -0.04 3.93 3.80 2d9nA17 LYS 101 H -0.01 0.12 -0.22 -0.55 8.42 7.75 2d9nA17 LYS 101 HA -0.10 0.18 0.86 -0.75 4.32 4.51 2d9nA17 LYS 101 HB2 0.00 0.15 0.20 -0.04 1.87 2.19 2d9nA17 LYS 101 HB3 -0.43 -0.15 0.25 -0.04 1.79 1.42 2d9nA17 LYS 101 HG2 -0.12 0.03 0.07 -0.04 1.46 1.40 2d9nA17 LYS 101 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 2d9nA17 LYS 101 HD2 -1.45 -0.04 -0.10 -0.04 1.69 0.06 2d9nA17 LYS 101 HD3 -0.48 0.03 -0.13 -0.04 1.68 1.06 2d9nA17 LYS 101 HE2 -0.31 -0.01 -0.03 -0.04 2.99 2.61 2d9nA17 LYS 101 HE3 -0.13 0.01 -0.01 -0.04 2.99 2.82 2d9nA17 PHE 102 H 0.11 0.25 0.33 -0.55 8.34 8.48 2d9nA17 PHE 102 HA -0.06 0.13 0.58 -0.75 4.62 4.52 2d9nA17 PHE 102 HB2 -0.06 -0.07 0.10 -0.04 3.15 3.09 2d9nA17 PHE 102 HB3 -0.06 0.00 0.06 -0.04 3.06 3.02 2d9nA17 PHE 102 HD2 -0.09 0.00 0.13 -0.04 7.28 7.29 2d9nA17 PHE 102 HE2 -0.11 -0.01 0.00 -0.04 7.38 7.22 2d9nA17 PHE 102 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.36 2d9nA17 GLY 103 H -0.00 0.46 0.02 -0.55 8.43 8.36 2d9nA17 GLY 103 HA2 -0.57 0.25 0.33 -0.51 4.01 3.52 2d9nA17 GLY 103 HA3 -0.29 0.13 0.44 -0.51 4.01 3.78 2d9nA17 GLU 104 H -0.04 0.07 -0.34 -0.55 8.60 7.75 2d9nA17 GLU 104 HA -0.08 0.15 0.69 -0.75 4.29 4.30 2d9nA17 GLU 104 HB2 -0.05 -0.06 -0.03 -0.04 2.09 1.91 2d9nA17 GLU 104 HB3 -0.05 -0.02 -0.06 -0.04 1.99 1.83 2d9nA17 GLU 104 HG2 -0.06 0.08 -0.96 -0.04 2.34 1.36 2d9nA17 GLU 104 HG3 -0.02 -0.03 -0.16 -0.04 2.34 2.08 2d9nA17 CYS 105 H 0.13 0.31 0.01 -0.55 8.50 8.40 2d9nA17 CYS 105 HA -0.00 0.14 0.82 -0.75 4.58 4.78 2d9nA17 CYS 105 HB2 0.26 -0.09 -0.19 -0.04 2.97 2.91 2d9nA17 CYS 105 HB3 -0.00 0.09 0.10 -0.04 2.97 3.12 2d9nA17 SER 106 H -0.03 0.20 0.01 -0.55 8.46 8.09 2d9nA17 SER 106 HA 0.03 0.22 0.63 -0.75 4.49 4.61 2d9nA17 SER 106 HB2 -0.03 -0.00 0.12 -0.04 3.95 3.99 2d9nA17 SER 106 HB3 -0.01 0.03 0.17 -0.04 3.93 4.08 2d9nA17 ASN 107 H 0.13 0.23 -0.74 -0.55 8.53 7.61 2d9nA17 ASN 107 HA 0.04 0.15 0.85 -0.75 4.76 5.04 2d9nA17 ASN 107 HB2 0.15 0.01 0.02 -0.04 2.88 3.03 2d9nA17 ASN 107 HB3 0.06 -0.03 -0.12 -0.04 2.79 2.66 2d9nA17 ASN 107 HD21 0.08 0.01 -0.08 -0.04 7.03 7.00 2d9nA17 ASN 107 HD22 0.06 0.04 -0.05 -0.04 7.74 7.75 2d9nA17 LYS 108 H 0.02 0.17 0.13 -0.55 8.42 8.18 2d9nA17 LYS 108 HA 0.03 0.18 0.58 -0.75 4.32 4.36 2d9nA17 LYS 108 HB2 0.01 0.05 0.04 -0.04 1.87 1.92 2d9nA17 LYS 108 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 2d9nA17 LYS 108 HG2 0.01 -0.17 0.17 -0.04 1.46 1.43 2d9nA17 LYS 108 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 2d9nA17 LYS 108 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2d9nA17 LYS 108 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 2d9nA17 LYS 108 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2d9nA17 LYS 108 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2d9nA17 GLU 109 H 0.01 0.02 -0.05 -0.55 8.60 8.03 2d9nA17 GLU 109 HA -0.02 0.29 0.80 -0.75 4.29 4.62 2d9nA17 GLU 109 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.11 2d9nA17 GLU 109 HB3 -0.01 0.04 0.15 -0.04 1.99 2.13 2d9nA17 GLU 109 HG2 -0.01 0.11 -0.13 -0.04 2.34 2.27 2d9nA17 GLU 109 HG3 -0.00 -0.06 -0.09 -0.04 2.34 2.15 2d9nA17 CYS 110 H -0.03 0.26 -0.60 -0.55 8.50 7.58 2d9nA17 CYS 110 HA 0.03 0.09 0.48 -0.75 4.58 4.42 2d9nA17 CYS 110 HB2 -0.01 -0.02 -0.02 -0.04 2.97 2.87 2d9nA17 CYS 110 HB3 -0.29 0.14 0.06 -0.04 2.97 2.83 2d9nA17 PRO 111 HA -0.05 0.10 0.33 -0.51 4.44 4.31 2d9nA17 PRO 111 HB2 -0.16 0.01 0.06 -0.04 2.28 2.15 2d9nA17 PRO 111 HB3 -0.08 0.04 0.10 -0.04 2.02 2.04 2d9nA17 PRO 111 HG2 -0.20 -0.01 -0.02 -0.04 2.03 1.76 2d9nA17 PRO 111 HG3 -0.06 0.04 0.07 -0.04 2.03 2.03 2d9nA17 PRO 111 HD2 0.07 -0.03 0.22 -0.04 3.68 3.90 2d9nA17 PRO 111 HD3 -0.01 0.35 0.32 -0.04 3.65 4.27 2d9nA17 PHE 112 H 0.05 -0.08 -0.89 -0.55 8.34 6.87 2d9nA17 PHE 112 HA 0.02 0.26 0.75 -0.75 4.62 4.89 2d9nA17 PHE 112 HB2 0.02 -0.09 -0.04 -0.04 3.15 3.01 2d9nA17 PHE 112 HB3 0.05 -0.05 0.01 -0.04 3.06 3.03 2d9nA17 PHE 112 HD2 0.07 0.08 -0.05 -0.04 7.28 7.34 2d9nA17 PHE 112 HE2 0.05 0.04 -0.02 -0.04 7.38 7.41 2d9nA17 PHE 112 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.30 2d9nA17 LEU 113 H 0.27 0.14 0.10 -0.55 8.37 8.34 2d9nA17 LEU 113 HA 0.02 0.18 0.61 -0.75 4.35 4.42 2d9nA17 LEU 113 HB2 0.12 -0.16 0.15 -0.04 1.64 1.71 2d9nA17 LEU 113 HB3 0.08 0.03 -0.02 -0.04 1.64 1.70 2d9nA17 LEU 113 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 2d9nA17 LEU 113 HD13 0.11 0.02 -0.11 -0.04 0.93 0.91 2d9nA17 LEU 113 HD23 0.05 0.05 0.06 -0.04 0.89 1.00 2d9nA17 HIS 114 H 0.03 0.25 0.12 -0.55 8.41 8.25 2d9nA17 HIS 114 HA -0.18 0.09 0.91 -0.75 4.63 4.70 2d9nA17 HIS 114 HB2 -0.22 0.05 0.17 -0.04 3.26 3.22 2d9nA17 HIS 114 HB3 -0.70 0.03 0.04 -0.04 3.20 2.53 2d9nA17 HIS 114 HD2 -0.02 0.04 -0.09 -0.04 6.97 6.86 2d9nA17 HIS 114 HE1 -0.02 0.04 0.03 -0.04 7.75 7.76 2d9nA17 ILE 115 H 0.28 0.21 -0.01 -0.55 8.25 8.18 2d9nA17 ILE 115 HA 0.13 0.15 0.95 -0.75 4.18 4.65 2d9nA17 ILE 115 HB 0.15 0.03 -0.02 -0.04 1.89 2.01 2d9nA17 ILE 115 HG12 0.08 0.06 -0.15 -0.04 1.49 1.44 2d9nA17 ILE 115 HG13 0.11 -0.15 -0.34 -0.04 1.21 0.79 2d9nA17 ILE 115 HG23 0.09 -0.00 -0.04 -0.04 0.93 0.94 2d9nA17 ILE 115 HD13 0.07 0.02 -0.06 -0.04 0.88 0.87 2d9nA17 ASP 116 H 0.15 0.11 0.16 -0.55 8.40 8.28 2d9nA17 ASP 116 HA 0.16 0.23 0.55 -0.75 4.63 4.81 2d9nA17 ASP 116 HB2 0.10 0.06 0.17 -0.04 2.71 2.99 2d9nA17 ASP 116 HB3 0.05 -0.21 0.13 -0.04 2.70 2.63 2d9nA17 PRO 117 HA 0.02 0.14 0.36 -0.51 4.44 4.45 2d9nA17 PRO 117 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 2d9nA17 PRO 117 HB3 -0.05 0.13 0.09 -0.04 2.02 2.15 2d9nA17 PRO 117 HG2 -0.04 -0.01 -0.00 -0.04 2.03 1.93 2d9nA17 PRO 117 HG3 -0.11 0.12 0.07 -0.04 2.03 2.07 2d9nA17 PRO 117 HD2 -0.05 0.01 0.24 -0.04 3.68 3.84 2d9nA17 PRO 117 HD3 -0.19 0.28 0.27 -0.04 3.65 3.97 2d9nA17 GLU 118 H 0.03 -0.08 -0.83 -0.55 8.60 7.17 2d9nA17 GLU 118 HA 0.11 0.24 0.69 -0.75 4.29 4.57 2d9nA17 GLU 118 HB2 -0.00 -0.05 0.01 -0.04 2.09 2.00 2d9nA17 GLU 118 HB3 0.11 0.05 -0.04 -0.04 1.99 2.08 2d9nA17 GLU 118 HG2 0.06 0.07 -0.16 -0.04 2.34 2.27 2d9nA17 GLU 118 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.20 2d9nA17 SER 119 H 0.05 0.04 -0.04 -0.55 8.46 7.97 2d9nA17 SER 119 HA 0.09 0.14 0.38 -0.75 4.49 4.34 2d9nA17 SER 119 HB2 0.04 -0.07 0.15 -0.04 3.95 4.04 2d9nA17 SER 119 HB3 0.06 0.06 0.06 -0.04 3.93 4.06 2d9nA17 LYS 120 H 0.06 0.09 -0.73 -0.55 8.42 7.29 2d9nA17 LYS 120 HA 0.05 0.11 0.58 -0.75 4.32 4.31 2d9nA17 LYS 120 HB2 0.04 0.07 0.02 -0.04 1.87 1.97 2d9nA17 LYS 120 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2d9nA17 LYS 120 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.37 2d9nA17 LYS 120 HG3 0.06 -0.05 -0.14 -0.04 1.46 1.28 2d9nA17 LYS 120 HD2 0.07 -0.03 -0.14 -0.04 1.69 1.54 2d9nA17 LYS 120 HD3 0.04 0.04 -0.06 -0.04 1.68 1.66 2d9nA17 LYS 120 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.90 2d9nA17 LYS 120 HE3 0.05 0.03 -0.03 -0.04 2.99 3.00 2d9nA17 ILE 121 H 0.08 0.45 -0.62 -0.55 8.25 7.61 2d9nA17 ILE 121 HA 0.04 0.03 0.70 -0.75 4.18 4.19 2d9nA17 ILE 121 HB 0.12 0.19 -0.06 -0.04 1.89 2.11 2d9nA17 ILE 121 HG12 0.04 -0.06 -0.02 -0.04 1.49 1.41 2d9nA17 ILE 121 HG13 0.06 -0.00 -0.84 -0.04 1.21 0.39 2d9nA17 ILE 121 HG23 0.03 -0.06 -0.32 -0.04 0.93 0.54 2d9nA17 ILE 121 HD13 0.10 0.05 0.04 -0.04 0.88 1.03 2d9nA17 LYS 122 H 0.02 0.08 0.05 -0.55 8.42 8.02 2d9nA17 LYS 122 HA 0.02 0.20 0.73 -0.75 4.32 4.52 2d9nA17 LYS 122 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 2d9nA17 LYS 122 HB3 0.00 -0.11 0.18 -0.04 1.79 1.82 2d9nA17 LYS 122 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2d9nA17 LYS 122 HG3 -0.01 0.02 -0.21 -0.04 1.46 1.22 2d9nA17 LYS 122 HD2 0.01 -0.01 0.00 -0.04 1.69 1.64 2d9nA17 LYS 122 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 2d9nA17 LYS 122 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2d9nA17 LYS 122 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2d9nA17 ASP 123 H -0.02 0.05 0.07 -0.55 8.40 7.96 2d9nA17 ASP 123 HA -0.06 0.07 0.39 -0.75 4.63 4.27 2d9nA17 ASP 123 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 2d9nA17 ASP 123 HB3 -0.04 0.01 0.21 -0.04 2.70 2.85 2d9nA17 CYS 124 H -0.11 0.60 0.44 -0.55 8.50 8.88 2d9nA17 CYS 124 HA -0.37 0.15 0.77 -0.75 4.58 4.38 2d9nA17 CYS 124 HB2 -0.79 -0.09 -0.01 -0.04 2.97 2.04 2d9nA17 CYS 124 HB3 -0.08 0.01 -0.28 -0.04 2.97 2.58 2d9nA17 PRO 125 HA -0.30 0.08 0.39 -0.51 4.44 4.10 2d9nA17 PRO 125 HB2 -0.40 0.00 0.09 -0.04 2.28 1.93 2d9nA17 PRO 125 HB3 -0.39 0.01 0.11 -0.04 2.02 1.70 2d9nA17 PRO 125 HG2 -3.27 0.04 -0.02 -0.04 2.03 -1.26 2d9nA17 PRO 125 HG3 -0.97 0.03 0.05 -0.04 2.03 1.10 2d9nA17 PRO 125 HD2 -1.56 0.14 0.18 -0.04 3.68 2.40 2d9nA17 PRO 125 HD3 -0.65 0.14 0.14 -0.04 3.65 3.24 2d9nA17 TRP 126 H -0.80 0.09 -0.88 -0.55 7.97 5.84 2d9nA17 TRP 126 HA 0.01 0.03 0.90 -0.75 4.62 4.80 2d9nA17 TRP 126 HB2 0.01 0.13 -0.04 -0.04 3.23 3.29 2d9nA17 TRP 126 HB3 0.01 -0.05 -0.02 -0.04 3.23 3.12 2d9nA17 TRP 126 HD1 0.01 0.14 0.01 -0.04 7.22 7.34 2d9nA17 TRP 126 HE1 0.01 0.05 -0.05 -0.04 10.20 10.16 2d9nA17 TRP 126 HE3 0.01 0.03 -0.15 -0.04 7.59 7.43 2d9nA17 TRP 126 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2d9nA17 TRP 126 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 2d9nA17 TRP 126 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.13 2d9nA17 SER 127 H 0.12 0.13 -0.07 -0.55 8.46 8.09 2d9nA17 SER 127 HA 0.07 0.12 0.31 -0.75 4.49 4.23 2d9nA17 SER 127 HB2 0.07 0.17 -0.14 -0.04 3.95 4.00 2d9nA17 SER 127 HB3 0.05 -0.15 0.13 -0.04 3.93 3.92 2d9nA17 GLY 128 H 0.06 0.07 0.13 -0.55 8.43 8.14 2d9nA17 GLY 128 HA2 0.08 0.15 0.44 -0.51 4.01 4.17 2d9nA17 GLY 128 HA3 0.05 -0.02 0.36 -0.51 4.01 3.90 2d9nA17 PRO 129 HA 0.03 0.08 0.43 -0.51 4.44 4.47 2d9nA17 PRO 129 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 2d9nA17 PRO 129 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2d9nA17 PRO 129 HG2 0.04 0.05 0.06 -0.04 2.03 2.13 2d9nA17 PRO 129 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2d9nA17 PRO 129 HD2 0.05 -0.03 0.11 -0.04 3.68 3.76 2d9nA17 PRO 129 HD3 0.04 0.12 0.16 -0.04 3.65 3.92 2d9nA17 SER 130 H 0.06 0.17 -0.26 -0.55 8.46 7.88 2d9nA17 SER 130 HA 0.07 0.14 0.30 -0.75 4.49 4.24 2d9nA17 SER 130 HB2 0.03 0.27 -0.02 -0.04 3.95 4.20 2d9nA17 SER 130 HB3 0.04 -0.06 -0.18 -0.04 3.93 3.68 2d9nA17 SER 131 H 0.11 0.21 0.07 -0.55 8.46 8.30 2d9nA17 SER 131 HA 0.14 -0.15 0.49 -0.75 4.49 4.22 2d9nA17 SER 131 HB2 0.19 0.02 0.20 -0.04 3.95 4.32 2d9nA17 SER 131 HB3 0.09 -0.11 0.12 -0.04 3.93 3.99 2d9nA17 GLY 132 H 0.05 0.00 -0.34 -0.55 8.43 7.60 2d9nA17 GLY 132 HA2 0.03 0.27 0.78 -0.51 4.01 4.58 2d9nA17 GLY 132 HA3 0.03 0.01 0.13 -0.51 4.01 3.67