============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 -10.203 -2.033 6.538 -99.200 -91.000 PHE 10 1.000 -2.307 4.982 7.116 -99.200 -91.000 TYR 27 0.840 1.913 -1.679 -10.402 -99.200 -91.000 HIS 29 0.900 10.180 -1.087 -4.706 -99.200 -91.000 TRP 36 1.040 4.188 2.095 7.244 -99.200 -91.000 TRP6 36 1.020 4.530 3.332 9.224 -99.200 -91.000 HIS 41 0.900 -1.211 3.496 -9.676 -99.200 -91.000 HIS 42 0.900 0.679 7.213 -14.170 -99.200 -91.000 PHE 48 1.000 -0.390 0.875 1.128 -99.200 -91.000 TYR 52 0.840 -5.730 1.626 7.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA11 MET 0 HA 0.10 -0.03 0.13 -0.75 4.52 3.96 2nwmA11 MET 0 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2nwmA11 MET 0 HB3 0.05 0.00 0.15 -0.04 2.03 2.19 2nwmA11 MET 0 HG2 0.04 -0.01 0.05 -0.04 2.63 2.66 2nwmA11 MET 0 HG3 0.03 -0.01 0.03 -0.04 2.56 2.57 2nwmA11 MET 0 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 2nwmA11 LYS 1 H 0.18 0.24 0.17 -0.55 8.42 8.46 2nwmA11 LYS 1 HA 0.07 0.18 0.97 -0.75 4.32 4.79 2nwmA11 LYS 1 HB2 0.12 0.27 0.13 -0.04 1.87 2.35 2nwmA11 LYS 1 HB3 0.10 -0.18 0.03 -0.04 1.79 1.70 2nwmA11 LYS 1 HG2 0.07 -0.07 -0.10 -0.04 1.46 1.31 2nwmA11 LYS 1 HG3 0.06 -0.04 0.03 -0.04 1.46 1.47 2nwmA11 LYS 1 HD2 0.05 0.14 -0.11 -0.04 1.69 1.73 2nwmA11 LYS 1 HD3 0.07 0.01 -0.48 -0.04 1.68 1.24 2nwmA11 LYS 1 HE2 0.04 -0.09 -0.09 -0.04 2.99 2.81 2nwmA11 LYS 1 HE3 0.03 0.00 -0.07 -0.04 2.99 2.92 2nwmA11 ALA 2 H 0.03 0.21 0.12 -0.55 8.40 8.21 2nwmA11 ALA 2 HA -0.09 0.21 0.74 -0.75 4.34 4.44 2nwmA11 ALA 2 HB3 -0.05 -0.03 -0.05 -0.04 1.41 1.25 2nwmA11 ALA 3 H -0.04 0.42 0.21 -0.55 8.40 8.43 2nwmA11 ALA 3 HA -0.02 0.23 0.89 -0.75 4.34 4.69 2nwmA11 ALA 3 HB3 0.04 0.04 -0.11 -0.04 1.41 1.34 2nwmA11 ARG 4 H -0.05 0.27 0.17 -0.55 8.46 8.30 2nwmA11 ARG 4 HA -0.09 0.28 0.90 -0.75 4.34 4.67 2nwmA11 ARG 4 HB2 -0.07 -0.04 -0.02 -0.04 1.90 1.72 2nwmA11 ARG 4 HB3 -0.09 0.02 -0.01 -0.04 1.80 1.69 2nwmA11 ARG 4 HG2 -0.09 -0.07 -0.29 -0.04 1.67 1.18 2nwmA11 ARG 4 HG3 -0.08 0.01 -0.25 -0.04 1.67 1.31 2nwmA11 ARG 4 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 2nwmA11 ARG 4 HD3 -0.07 0.07 0.00 -0.04 3.22 3.19 2nwmA11 LEU 5 H -0.12 0.75 0.18 -0.55 8.37 8.64 2nwmA11 LEU 5 HA -0.19 0.03 0.41 -0.75 4.35 3.84 2nwmA11 LEU 5 HB2 -0.16 0.17 0.04 -0.04 1.64 1.65 2nwmA11 LEU 5 HB3 -0.11 -0.14 -0.16 -0.04 1.64 1.19 2nwmA11 LEU 5 HG -0.10 -0.15 0.01 -0.04 1.64 1.36 2nwmA11 LEU 5 HD13 -0.51 -0.00 -0.14 -0.04 0.93 0.24 2nwmA11 LEU 5 HD23 0.03 -0.06 -0.40 -0.04 0.89 0.41 2nwmA11 LYS 6 H -0.20 0.30 0.29 -0.55 8.42 8.25 2nwmA11 LYS 6 HA -0.40 0.14 0.94 -0.75 4.32 4.24 2nwmA11 LYS 6 HB2 -0.34 0.03 0.11 -0.04 1.87 1.62 2nwmA11 LYS 6 HB3 -1.52 0.04 0.02 -0.04 1.79 0.28 2nwmA11 LYS 6 HG2 -0.35 -0.01 0.10 -0.04 1.46 1.16 2nwmA11 LYS 6 HG3 -0.24 0.01 -0.01 -0.04 1.46 1.18 2nwmA11 LYS 6 HD2 -0.28 0.02 -0.00 -0.04 1.69 1.39 2nwmA11 LYS 6 HD3 -0.75 -0.02 0.07 -0.04 1.68 0.93 2nwmA11 LYS 6 HE2 -0.19 -0.00 0.03 -0.04 2.99 2.79 2nwmA11 LYS 6 HE3 -0.12 0.00 0.00 -0.04 2.99 2.84 2nwmA11 PHE 7 H -0.14 0.10 0.13 -0.55 8.34 7.88 2nwmA11 PHE 7 HA -0.09 0.09 0.77 -0.75 4.62 4.63 2nwmA11 PHE 7 HB2 -0.82 -0.00 0.02 -0.04 3.15 2.31 2nwmA11 PHE 7 HB3 -0.32 0.02 0.04 -0.04 3.06 2.75 2nwmA11 PHE 7 HD2 -0.28 0.08 0.07 -0.04 7.28 7.11 2nwmA11 PHE 7 HE2 -0.14 0.01 -0.03 -0.04 7.38 7.17 2nwmA11 PHE 7 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.11 2nwmA11 ASP 8 H 0.13 0.12 0.12 -0.55 8.40 8.23 2nwmA11 ASP 8 HA 0.15 0.27 0.59 -0.75 4.63 4.89 2nwmA11 ASP 8 HB2 0.10 0.06 -0.06 -0.04 2.71 2.77 2nwmA11 ASP 8 HB3 0.07 -0.12 0.16 -0.04 2.70 2.77 2nwmA11 PHE 9 H 0.29 0.41 0.36 -0.55 8.34 8.84 2nwmA11 PHE 9 HA 0.10 0.13 0.88 -0.75 4.62 4.97 2nwmA11 PHE 9 HB2 0.01 0.07 0.06 -0.04 3.15 3.24 2nwmA11 PHE 9 HB3 0.04 0.01 0.19 -0.04 3.06 3.25 2nwmA11 PHE 9 HD2 -0.33 0.08 0.03 -0.04 7.28 7.02 2nwmA11 PHE 9 HE2 -0.08 -0.01 0.03 -0.04 7.38 7.28 2nwmA11 PHE 9 HZ -0.11 -0.04 0.03 -0.04 7.32 7.16 2nwmA11 GLN 10 H -0.35 0.19 0.10 -0.55 8.47 7.86 2nwmA11 GLN 10 HA -0.15 0.09 0.73 -0.75 4.36 4.27 2nwmA11 GLN 10 HB2 -0.08 0.01 0.01 -0.04 2.15 2.05 2nwmA11 GLN 10 HB3 -0.20 -0.02 0.13 -0.04 2.02 1.89 2nwmA11 GLN 10 HG2 -0.06 -0.02 -0.06 -0.04 2.40 2.22 2nwmA11 GLN 10 HG3 -0.11 0.13 -0.24 -0.04 2.39 2.14 2nwmA11 GLN 10 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 2nwmA11 GLN 10 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 2nwmA11 ALA 11 H -0.15 0.15 0.03 -0.55 8.40 7.88 2nwmA11 ALA 11 HA -0.24 -0.02 0.38 -0.75 4.34 3.71 2nwmA11 ALA 11 HB3 0.02 0.05 -0.37 -0.04 1.41 1.07 2nwmA11 GLN 12 H -0.04 0.02 0.21 -0.55 8.47 8.11 2nwmA11 GLN 12 HA -0.03 0.22 0.80 -0.75 4.36 4.60 2nwmA11 GLN 12 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 2nwmA11 GLN 12 HB3 -0.03 0.05 0.03 -0.04 2.02 2.02 2nwmA11 GLN 12 HG2 -0.03 0.08 0.15 -0.04 2.40 2.56 2nwmA11 GLN 12 HG3 0.08 -0.10 0.11 -0.04 2.39 2.45 2nwmA11 GLN 12 HE21 -0.03 0.06 0.02 -0.04 6.97 6.98 2nwmA11 GLN 12 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2nwmA11 SER 13 H 0.04 -0.08 0.14 -0.55 8.46 8.02 2nwmA11 SER 13 HA 0.01 0.25 0.73 -0.75 4.49 4.72 2nwmA11 SER 13 HB2 0.04 0.01 0.13 -0.04 3.95 4.08 2nwmA11 SER 13 HB3 -0.01 -0.18 0.07 -0.04 3.93 3.77 2nwmA11 PRO 14 HA -0.00 0.14 0.34 -0.51 4.44 4.40 2nwmA11 PRO 14 HB2 -0.02 0.00 0.00 -0.04 2.28 2.23 2nwmA11 PRO 14 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 2nwmA11 PRO 14 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 2nwmA11 PRO 14 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2nwmA11 PRO 14 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2nwmA11 PRO 14 HD3 -0.00 0.22 0.28 -0.04 3.65 4.11 2nwmA11 LYS 15 H -0.03 -0.03 -0.36 -0.55 8.42 7.44 2nwmA11 LYS 15 HA -0.02 0.15 0.54 -0.75 4.32 4.24 2nwmA11 LYS 15 HB2 -0.08 -0.01 0.00 -0.04 1.87 1.74 2nwmA11 LYS 15 HB3 -0.06 0.00 0.03 -0.04 1.79 1.72 2nwmA11 LYS 15 HG2 -0.06 -0.15 -0.02 -0.04 1.46 1.19 2nwmA11 LYS 15 HG3 -0.16 -0.00 -0.10 -0.04 1.46 1.16 2nwmA11 LYS 15 HD2 -0.08 0.04 -0.00 -0.04 1.69 1.61 2nwmA11 LYS 15 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 2nwmA11 LYS 15 HE2 -0.20 0.00 -0.03 -0.04 2.99 2.72 2nwmA11 LYS 15 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 2nwmA11 GLU 16 H 0.01 -0.01 -0.27 -0.55 8.60 7.79 2nwmA11 GLU 16 HA 0.09 -0.01 0.55 -0.75 4.29 4.17 2nwmA11 GLU 16 HB2 0.07 0.03 0.15 -0.04 2.09 2.30 2nwmA11 GLU 16 HB3 0.17 0.03 0.08 -0.04 1.99 2.23 2nwmA11 GLU 16 HG2 0.12 0.01 0.00 -0.04 2.34 2.43 2nwmA11 GLU 16 HG3 0.15 -0.12 0.09 -0.04 2.34 2.42 2nwmA11 LEU 17 H 0.21 0.34 0.27 -0.55 8.37 8.64 2nwmA11 LEU 17 HA 0.08 0.20 0.93 -0.75 4.35 4.82 2nwmA11 LEU 17 HB2 0.10 0.23 0.08 -0.04 1.64 2.01 2nwmA11 LEU 17 HB3 0.20 -0.11 0.06 -0.04 1.64 1.75 2nwmA11 LEU 17 HG 0.10 -0.02 0.05 -0.04 1.64 1.72 2nwmA11 LEU 17 HD13 0.11 0.02 -0.12 -0.04 0.93 0.90 2nwmA11 LEU 17 HD23 0.18 -0.03 -0.50 -0.04 0.89 0.49 2nwmA11 THR 18 H 0.07 0.20 0.16 -0.55 8.28 8.16 2nwmA11 THR 18 HA 0.09 0.31 0.93 -0.75 4.39 4.96 2nwmA11 THR 18 HB 0.03 0.01 0.18 -0.04 4.32 4.50 2nwmA11 THR 18 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 2nwmA11 LEU 19 H 0.14 0.34 0.29 -0.55 8.37 8.60 2nwmA11 LEU 19 HA 0.07 0.11 0.73 -0.75 4.35 4.51 2nwmA11 LEU 19 HB2 0.05 0.03 -0.02 -0.04 1.64 1.66 2nwmA11 LEU 19 HB3 0.12 0.07 -0.27 -0.04 1.64 1.52 2nwmA11 LEU 19 HG 0.04 -0.05 -0.10 -0.04 1.64 1.48 2nwmA11 LEU 19 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.66 2nwmA11 LEU 19 HD23 0.27 -0.01 -0.16 -0.04 0.89 0.95 2nwmA11 GLN 20 H 0.04 0.15 0.10 -0.55 8.47 8.22 2nwmA11 GLN 20 HA 0.05 0.04 0.68 -0.75 4.36 4.38 2nwmA11 GLN 20 HB2 0.03 -0.00 0.04 -0.04 2.15 2.18 2nwmA11 GLN 20 HB3 0.01 0.10 0.02 -0.04 2.02 2.11 2nwmA11 GLN 20 HG2 -0.00 0.13 0.02 -0.04 2.40 2.50 2nwmA11 GLN 20 HG3 0.02 -0.14 0.13 -0.04 2.39 2.37 2nwmA11 GLN 20 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2nwmA11 GLN 20 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2nwmA11 LYS 21 H -0.01 0.05 0.01 -0.55 8.42 7.91 2nwmA11 LYS 21 HA -0.10 0.01 -0.00 -0.75 4.32 3.48 2nwmA11 LYS 21 HB2 -0.07 -0.01 -0.04 -0.04 1.87 1.71 2nwmA11 LYS 21 HB3 -0.14 0.13 -0.06 -0.04 1.79 1.68 2nwmA11 LYS 21 HG2 -0.21 0.38 -0.25 -0.04 1.46 1.33 2nwmA11 LYS 21 HG3 -0.11 -0.18 -0.57 -0.04 1.46 0.56 2nwmA11 LYS 21 HD2 0.02 -0.26 0.08 -0.04 1.69 1.49 2nwmA11 LYS 21 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.64 2nwmA11 LYS 21 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2nwmA11 LYS 21 HE3 -0.07 0.09 0.02 -0.04 2.99 2.99 2nwmA11 GLY 22 H -0.11 0.57 0.13 -0.55 8.43 8.47 2nwmA11 GLY 22 HA2 -0.07 0.02 0.33 -0.51 4.01 3.77 2nwmA11 GLY 22 HA3 -0.05 0.13 0.59 -0.51 4.01 4.16 2nwmA11 ASP 23 H -0.06 0.25 -0.41 -0.55 8.40 7.63 2nwmA11 ASP 23 HA -0.06 0.07 0.56 -0.75 4.63 4.45 2nwmA11 ASP 23 HB2 -0.01 0.16 0.03 -0.04 2.71 2.84 2nwmA11 ASP 23 HB3 -0.03 -0.07 -0.04 -0.04 2.70 2.51 2nwmA11 ILE 24 H -0.15 0.18 0.21 -0.55 8.25 7.94 2nwmA11 ILE 24 HA -0.11 0.38 1.13 -0.75 4.18 4.83 2nwmA11 ILE 24 HB -0.12 0.00 -0.08 -0.04 1.89 1.65 2nwmA11 ILE 24 HG12 -0.25 -0.06 -0.15 -0.04 1.49 0.99 2nwmA11 ILE 24 HG13 -0.17 0.14 0.08 -0.04 1.21 1.23 2nwmA11 ILE 24 HG23 -0.21 -0.01 0.08 -0.04 0.93 0.74 2nwmA11 ILE 24 HD13 -0.10 -0.06 -0.33 -0.04 0.88 0.35 2nwmA11 VAL 25 H -0.07 0.41 0.25 -0.55 8.24 8.29 2nwmA11 VAL 25 HA -0.25 0.16 0.83 -0.75 4.13 4.12 2nwmA11 VAL 25 HB 0.13 0.04 -0.21 -0.04 2.12 2.04 2nwmA11 VAL 25 HG13 0.09 -0.02 -0.47 -0.04 0.97 0.53 2nwmA11 VAL 25 HG23 0.32 -0.00 -0.22 -0.04 0.95 1.01 2nwmA11 TYR 26 H 0.16 0.54 0.31 -0.55 8.29 8.75 2nwmA11 TYR 26 HA 0.05 0.25 0.72 -0.75 4.56 4.82 2nwmA11 TYR 26 HB2 0.05 0.03 0.27 -0.04 3.06 3.37 2nwmA11 TYR 26 HB3 0.06 0.06 0.10 -0.04 2.98 3.16 2nwmA11 TYR 26 HD2 0.10 0.14 0.20 -0.04 7.15 7.56 2nwmA11 TYR 26 HE2 0.12 -0.04 0.05 -0.04 6.85 6.94 2nwmA11 ILE 27 H 0.14 0.14 0.10 -0.55 8.25 8.08 2nwmA11 ILE 27 HA 0.09 0.35 0.77 -0.75 4.18 4.63 2nwmA11 ILE 27 HB 0.10 -0.01 -0.04 -0.04 1.89 1.90 2nwmA11 ILE 27 HG12 0.09 -0.06 -0.09 -0.04 1.49 1.38 2nwmA11 ILE 27 HG13 0.10 -0.04 -0.12 -0.04 1.21 1.12 2nwmA11 ILE 27 HG23 0.08 0.03 -0.10 -0.04 0.93 0.90 2nwmA11 ILE 27 HD13 0.16 -0.01 -0.27 -0.04 0.88 0.72 2nwmA11 HIS 28 H 0.13 0.53 0.28 -0.55 8.41 8.81 2nwmA11 HIS 28 HA 0.03 0.23 0.82 -0.75 4.63 4.96 2nwmA11 HIS 28 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.17 2nwmA11 HIS 28 HB3 -0.00 -0.04 -0.01 -0.04 3.20 3.11 2nwmA11 HIS 28 HD2 0.02 0.11 -0.02 -0.04 6.97 7.04 2nwmA11 HIS 28 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2nwmA11 LYS 29 H 0.09 0.06 0.27 -0.55 8.42 8.29 2nwmA11 LYS 29 HA 0.02 0.18 0.57 -0.75 4.32 4.34 2nwmA11 LYS 29 HB2 0.01 0.01 -0.05 -0.04 1.87 1.79 2nwmA11 LYS 29 HB3 -0.03 0.19 -0.02 -0.04 1.79 1.89 2nwmA11 LYS 29 HG2 -0.00 0.09 -0.14 -0.04 1.46 1.37 2nwmA11 LYS 29 HG3 0.06 -0.17 0.00 -0.04 1.46 1.31 2nwmA11 LYS 29 HD2 0.02 0.04 -0.21 -0.04 1.69 1.49 2nwmA11 LYS 29 HD3 0.01 0.06 -0.10 -0.04 1.68 1.60 2nwmA11 LYS 29 HE2 0.03 -0.08 0.06 -0.04 2.99 2.96 2nwmA11 LYS 29 HE3 0.05 -0.09 -0.05 -0.04 2.99 2.86 2nwmA11 GLU 30 H 0.03 0.24 0.10 -0.55 8.60 8.43 2nwmA11 GLU 30 HA 0.07 0.13 0.96 -0.75 4.29 4.69 2nwmA11 GLU 30 HB2 0.04 0.01 0.19 -0.04 2.09 2.30 2nwmA11 GLU 30 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 2nwmA11 GLU 30 HG2 0.06 0.04 -0.06 -0.04 2.34 2.34 2nwmA11 GLU 30 HG3 0.05 -0.10 -0.19 -0.04 2.34 2.07 2nwmA11 VAL 31 H 0.09 0.36 0.36 -0.55 8.24 8.50 2nwmA11 VAL 31 HA 0.06 0.08 0.70 -0.75 4.13 4.21 2nwmA11 VAL 31 HB 0.16 -0.20 0.26 -0.04 2.12 2.30 2nwmA11 VAL 31 HG13 0.08 -0.02 0.00 -0.04 0.97 1.00 2nwmA11 VAL 31 HG23 0.09 -0.00 -0.28 -0.04 0.95 0.71 2nwmA11 ASP 32 H 0.04 0.32 0.26 -0.55 8.40 8.47 2nwmA11 ASP 32 HA 0.04 0.09 0.31 -0.75 4.63 4.32 2nwmA11 ASP 32 HB2 0.03 -0.01 0.16 -0.04 2.71 2.84 2nwmA11 ASP 32 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2nwmA11 LYS 33 H 0.06 -0.06 -0.54 -0.55 8.42 7.33 2nwmA11 LYS 33 HA 0.04 0.10 0.39 -0.75 4.32 4.09 2nwmA11 LYS 33 HB2 0.10 -0.10 0.05 -0.04 1.87 1.88 2nwmA11 LYS 33 HB3 0.09 0.06 -0.04 -0.04 1.79 1.85 2nwmA11 LYS 33 HG2 0.05 0.05 0.02 -0.04 1.46 1.53 2nwmA11 LYS 33 HG3 0.05 -0.05 0.01 -0.04 1.46 1.43 2nwmA11 LYS 33 HD2 0.04 0.02 -0.01 -0.04 1.69 1.71 2nwmA11 LYS 33 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 2nwmA11 LYS 33 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 2nwmA11 LYS 33 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 2nwmA11 ASN 34 H 0.11 -0.01 -0.02 -0.55 8.53 8.06 2nwmA11 ASN 34 HA -0.05 0.05 0.27 -0.75 4.76 4.28 2nwmA11 ASN 34 HB2 0.01 0.02 -0.46 -0.04 2.88 2.41 2nwmA11 ASN 34 HB3 -0.19 -0.07 0.17 -0.04 2.79 2.66 2nwmA11 ASN 34 HD21 -0.05 -0.10 0.11 -0.04 7.03 6.96 2nwmA11 ASN 34 HD22 -0.02 0.49 0.32 -0.04 7.74 8.49 2nwmA11 TRP 35 H 0.16 0.44 0.34 -0.55 7.97 8.36 2nwmA11 TRP 35 HA -0.01 0.06 0.60 -0.75 4.62 4.52 2nwmA11 TRP 35 HB2 -0.00 -0.06 -0.29 -0.04 3.23 2.84 2nwmA11 TRP 35 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.16 2nwmA11 TRP 35 HD1 -0.05 0.06 -0.11 -0.04 7.22 7.08 2nwmA11 TRP 35 HE1 0.09 0.04 -0.22 -0.04 10.20 10.07 2nwmA11 TRP 35 HE3 0.01 -0.06 -0.16 -0.04 7.59 7.34 2nwmA11 TRP 35 HZ2 0.14 -0.03 -0.00 -0.04 7.44 7.51 2nwmA11 TRP 35 HZ3 0.02 0.00 -0.04 -0.04 7.13 7.07 2nwmA11 TRP 35 HH2 0.06 -0.01 -0.01 -0.04 7.19 7.19 2nwmA11 LEU 36 H 0.45 0.34 0.25 -0.55 8.37 8.87 2nwmA11 LEU 36 HA 0.09 0.03 0.74 -0.75 4.35 4.46 2nwmA11 LEU 36 HB2 0.07 0.09 0.24 -0.04 1.64 2.00 2nwmA11 LEU 36 HB3 0.12 -0.01 -0.20 -0.04 1.64 1.51 2nwmA11 LEU 36 HG -0.09 0.01 -0.10 -0.04 1.64 1.41 2nwmA11 LEU 36 HD13 -0.01 -0.00 -0.35 -0.04 0.93 0.52 2nwmA11 LEU 36 HD23 0.36 0.02 -0.27 -0.04 0.89 0.96 2nwmA11 GLU 37 H 0.03 0.44 0.38 -0.55 8.60 8.90 2nwmA11 GLU 37 HA -0.10 0.17 0.94 -0.75 4.29 4.54 2nwmA11 GLU 37 HB2 0.09 -0.18 0.26 -0.04 2.09 2.23 2nwmA11 GLU 37 HB3 0.07 0.09 0.00 -0.04 1.99 2.11 2nwmA11 GLU 37 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.18 2nwmA11 GLU 37 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2nwmA11 GLY 38 H -0.17 0.21 0.13 -0.55 8.43 8.06 2nwmA11 GLY 38 HA2 -0.01 0.30 0.91 -0.51 4.01 4.70 2nwmA11 GLY 38 HA3 -0.19 0.07 0.28 -0.51 4.01 3.65 2nwmA11 GLU 39 H 0.08 0.84 0.31 -0.55 8.60 9.28 2nwmA11 GLU 39 HA 0.06 0.32 1.12 -0.75 4.29 5.04 2nwmA11 GLU 39 HB2 -0.13 -0.05 -0.05 -0.04 2.09 1.82 2nwmA11 GLU 39 HB3 0.00 -0.08 -0.06 -0.04 1.99 1.81 2nwmA11 GLU 39 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.02 2nwmA11 GLU 39 HG3 -0.05 -0.04 -0.04 -0.04 2.34 2.17 2nwmA11 HIS 40 H 0.16 0.70 0.22 -0.55 8.41 8.94 2nwmA11 HIS 40 HA 0.29 0.06 0.82 -0.75 4.63 5.04 2nwmA11 HIS 40 HB2 0.12 0.02 -0.13 -0.04 3.26 3.23 2nwmA11 HIS 40 HB3 0.12 0.03 0.02 -0.04 3.20 3.33 2nwmA11 HIS 40 HD2 0.08 -0.01 -0.05 -0.04 6.97 6.95 2nwmA11 HIS 40 HE1 0.02 -0.02 0.04 -0.04 7.75 7.75 2nwmA11 HIS 41 H 0.11 0.20 0.16 -0.55 8.41 8.34 2nwmA11 HIS 41 HA -0.10 0.06 0.36 -0.75 4.63 4.19 2nwmA11 HIS 41 HB2 -0.57 -0.03 -0.19 -0.04 3.26 2.44 2nwmA11 HIS 41 HB3 -0.17 0.11 0.24 -0.04 3.20 3.34 2nwmA11 HIS 41 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.90 2nwmA11 HIS 41 HE1 -0.03 0.00 0.02 -0.04 7.75 7.70 2nwmA11 GLY 42 H 0.05 0.04 -0.25 -0.55 8.43 7.72 2nwmA11 GLY 42 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 2nwmA11 GLY 42 HA3 -0.02 0.13 0.49 -0.51 4.01 4.09 2nwmA11 ARG 43 H 0.04 0.35 -0.66 -0.55 8.46 7.64 2nwmA11 ARG 43 HA 0.00 0.13 0.74 -0.75 4.34 4.46 2nwmA11 ARG 43 HB2 0.02 0.08 0.06 -0.04 1.90 2.03 2nwmA11 ARG 43 HB3 0.08 -0.05 0.01 -0.04 1.80 1.80 2nwmA11 ARG 43 HG2 0.01 -0.03 0.10 -0.04 1.67 1.71 2nwmA11 ARG 43 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 2nwmA11 ARG 43 HD2 0.07 -0.07 -0.19 -0.04 3.22 2.99 2nwmA11 ARG 43 HD3 0.04 0.05 0.07 -0.04 3.22 3.33 2nwmA11 LEU 44 H 0.01 0.18 0.19 -0.55 8.37 8.20 2nwmA11 LEU 44 HA -0.01 0.10 0.88 -0.75 4.35 4.57 2nwmA11 LEU 44 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.61 2nwmA11 LEU 44 HB3 -0.01 0.05 0.16 -0.04 1.64 1.80 2nwmA11 LEU 44 HG -0.04 0.02 -0.11 -0.04 1.64 1.47 2nwmA11 LEU 44 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2nwmA11 LEU 44 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2nwmA11 GLY 45 H -0.01 0.64 0.34 -0.55 8.43 8.86 2nwmA11 GLY 45 HA2 0.06 0.14 0.74 -0.51 4.01 4.44 2nwmA11 GLY 45 HA3 0.10 -0.03 0.25 -0.51 4.01 3.82 2nwmA11 ILE 46 H 0.02 0.23 0.21 -0.55 8.25 8.16 2nwmA11 ILE 46 HA -0.33 0.16 1.04 -0.75 4.18 4.29 2nwmA11 ILE 46 HB -0.09 -0.03 0.06 -0.04 1.89 1.79 2nwmA11 ILE 46 HG12 -0.13 -0.00 0.14 -0.04 1.49 1.46 2nwmA11 ILE 46 HG13 -0.10 -0.04 -0.14 -0.04 1.21 0.88 2nwmA11 ILE 46 HG23 -0.20 -0.02 0.03 -0.04 0.93 0.71 2nwmA11 ILE 46 HD13 -0.17 -0.01 -0.06 -0.04 0.88 0.59 2nwmA11 PHE 47 H -0.20 0.36 0.25 -0.55 8.34 8.19 2nwmA11 PHE 47 HA 0.36 0.09 0.58 -0.75 4.62 4.90 2nwmA11 PHE 47 HB2 -0.20 0.04 0.01 -0.04 3.15 2.96 2nwmA11 PHE 47 HB3 0.24 0.15 -0.04 -0.04 3.06 3.38 2nwmA11 PHE 47 HD2 0.09 0.07 -0.41 -0.04 7.28 6.99 2nwmA11 PHE 47 HE2 0.07 -0.01 -0.25 -0.04 7.38 7.14 2nwmA11 PHE 47 HZ 0.05 -0.01 -0.24 -0.04 7.32 7.08 2nwmA11 PRO 48 HA -0.55 0.15 0.44 -0.51 4.44 3.97 2nwmA11 PRO 48 HB2 -0.42 -0.09 0.02 -0.04 2.28 1.74 2nwmA11 PRO 48 HB3 -0.59 0.16 0.14 -0.04 2.02 1.69 2nwmA11 PRO 48 HG2 -1.22 0.06 0.09 -0.04 2.03 0.91 2nwmA11 PRO 48 HG3 -1.18 0.10 0.13 -0.04 2.03 1.04 2nwmA11 PRO 48 HD2 -1.47 0.12 0.19 -0.04 3.68 2.48 2nwmA11 PRO 48 HD3 -0.66 0.13 0.22 -0.04 3.65 3.30 2nwmA11 ALA 49 H -0.06 0.17 -0.08 -0.55 8.40 7.88 2nwmA11 ALA 49 HA 0.13 0.12 0.36 -0.75 4.34 4.19 2nwmA11 ALA 49 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 2nwmA11 ASN 50 H -0.06 0.02 -0.32 -0.55 8.53 7.62 2nwmA11 ASN 50 HA -0.00 0.15 0.40 -0.75 4.76 4.56 2nwmA11 ASN 50 HB2 -0.07 -0.06 0.05 -0.04 2.88 2.76 2nwmA11 ASN 50 HB3 -0.02 0.03 -0.08 -0.04 2.79 2.68 2nwmA11 ASN 50 HD21 -0.08 0.01 0.03 -0.04 7.03 6.95 2nwmA11 ASN 50 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.66 2nwmA11 TYR 51 H 0.07 0.23 -0.67 -0.55 8.29 7.38 2nwmA11 TYR 51 HA 0.03 0.14 0.68 -0.75 4.56 4.66 2nwmA11 TYR 51 HB2 -0.30 0.06 0.04 -0.04 3.06 2.82 2nwmA11 TYR 51 HB3 -0.18 -0.01 -0.08 -0.04 2.98 2.66 2nwmA11 TYR 51 HD2 -0.09 0.05 -0.16 -0.04 7.15 6.91 2nwmA11 TYR 51 HE2 0.07 0.09 -0.31 -0.04 6.85 6.66 2nwmA11 VAL 52 H 0.06 0.20 -0.15 -0.55 8.24 7.80 2nwmA11 VAL 52 HA -0.05 0.11 0.88 -0.75 4.13 4.32 2nwmA11 VAL 52 HB -0.33 -0.04 -0.21 -0.04 2.12 1.49 2nwmA11 VAL 52 HG13 0.16 0.02 -0.21 -0.04 0.97 0.90 2nwmA11 VAL 52 HG23 -0.07 0.08 -0.39 -0.04 0.95 0.53 2nwmA11 GLU 53 H -0.03 0.27 0.07 -0.55 8.60 8.36 2nwmA11 GLU 53 HA 0.02 0.20 0.91 -0.75 4.29 4.66 2nwmA11 GLU 53 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.02 2nwmA11 GLU 53 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.94 2nwmA11 GLU 53 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 2nwmA11 GLU 53 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2nwmA11 VAL 54 H 0.04 0.19 0.08 -0.55 8.24 8.00 2nwmA11 VAL 54 HA 0.04 -0.00 0.47 -0.75 4.13 3.89 2nwmA11 VAL 54 HB 0.04 0.02 0.13 -0.04 2.12 2.27 2nwmA11 VAL 54 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2nwmA11 VAL 54 HG23 0.08 0.00 -0.07 -0.04 0.95 0.92 2nwmA11 LEU 55 H 0.01 0.18 0.09 -0.55 8.37 8.10 2nwmA11 LEU 55 HA 0.01 0.08 0.46 -0.75 4.35 4.15 2nwmA11 LEU 55 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 2nwmA11 LEU 55 HB3 0.00 0.13 -0.02 -0.04 1.64 1.71 2nwmA11 LEU 55 HG -0.01 0.05 -0.04 -0.04 1.64 1.59 2nwmA11 LEU 55 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2nwmA11 LEU 55 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.59 2nwmA11 PRO 56 HA 0.00 0.02 0.55 -0.51 4.44 4.51 2nwmA11 PRO 56 HB2 0.02 0.05 0.14 -0.04 2.28 2.45 2nwmA11 PRO 56 HB3 0.03 0.07 0.03 -0.04 2.02 2.12 2nwmA11 PRO 56 HG2 0.03 0.12 0.15 -0.04 2.03 2.29 2nwmA11 PRO 56 HG3 0.04 -0.26 0.25 -0.04 2.03 2.01 2nwmA11 PRO 56 HD2 0.02 0.14 0.15 -0.04 3.68 3.94 2nwmA11 PRO 56 HD3 0.03 0.00 0.08 -0.04 3.65 3.72 2nwmA11 LEU 57 H -0.01 0.05 0.25 -0.55 8.37 8.11 2nwmA11 LEU 57 HA -0.01 0.17 0.73 -0.75 4.35 4.48 2nwmA11 LEU 57 HB2 -0.02 -0.12 0.12 -0.04 1.64 1.57 2nwmA11 LEU 57 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.61 2nwmA11 LEU 57 HG -0.02 0.25 0.04 -0.04 1.64 1.87 2nwmA11 LEU 57 HD13 -0.04 0.02 0.03 -0.04 0.93 0.91 2nwmA11 LEU 57 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 2nwmA11 GLU 58 H -0.01 0.01 0.01 -0.55 8.60 8.07 2nwmA11 GLU 58 HA 0.00 0.17 0.31 -0.75 4.29 4.02 2nwmA11 GLU 58 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.07 2nwmA11 GLU 58 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 2nwmA11 GLU 58 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.25 2nwmA11 GLU 58 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.26