============================================================================= 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 -6.035 1.236 4.365 -99.200 -91.000 PHE 10 1.000 -7.131 4.927 8.852 -99.200 -91.000 TYR 27 0.840 1.353 -3.443 -10.830 -99.200 -91.000 HIS 29 0.900 10.314 -3.379 -5.778 -99.200 -91.000 TRP 36 1.040 3.597 2.126 8.544 -99.200 -91.000 TRP6 36 1.020 5.033 2.329 10.405 -99.200 -91.000 HIS 41 0.900 -0.986 3.805 -9.698 -99.200 -91.000 HIS 42 0.900 -0.155 7.120 -13.319 -99.200 -91.000 PHE 48 1.000 -0.027 0.600 0.994 -99.200 -91.000 TYR 52 0.840 -4.893 0.324 9.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA2 MET 0 HA -0.09 -0.04 0.19 -0.75 4.52 3.83 2nwmA2 MET 0 HB2 -0.10 0.01 0.08 -0.04 2.15 2.10 2nwmA2 MET 0 HB3 -0.04 -0.02 -0.02 -0.04 2.03 1.91 2nwmA2 MET 0 HG2 -0.04 -0.01 -0.02 -0.04 2.63 2.52 2nwmA2 MET 0 HG3 -0.05 -0.01 0.02 -0.04 2.56 2.48 2nwmA2 MET 0 HE3 -0.04 -0.00 0.00 -0.04 2.10 2.02 2nwmA2 LYS 1 H -0.01 0.23 0.10 -0.55 8.42 8.17 2nwmA2 LYS 1 HA 0.04 0.00 0.66 -0.75 4.32 4.27 2nwmA2 LYS 1 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 2nwmA2 LYS 1 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 2nwmA2 LYS 1 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2nwmA2 LYS 1 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 2nwmA2 LYS 1 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2nwmA2 LYS 1 HD3 -0.01 -0.07 -0.11 -0.04 1.68 1.46 2nwmA2 LYS 1 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2nwmA2 LYS 1 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2nwmA2 ALA 2 H 0.07 0.06 0.32 -0.55 8.40 8.30 2nwmA2 ALA 2 HA 0.11 0.14 1.00 -0.75 4.34 4.83 2nwmA2 ALA 2 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 2nwmA2 ALA 3 H 0.04 0.41 0.27 -0.55 8.40 8.57 2nwmA2 ALA 3 HA 0.03 0.03 0.85 -0.75 4.34 4.51 2nwmA2 ALA 3 HB3 0.12 0.00 -0.06 -0.04 1.41 1.43 2nwmA2 ARG 4 H 0.00 0.24 0.17 -0.55 8.46 8.31 2nwmA2 ARG 4 HA -0.08 0.12 0.91 -0.75 4.34 4.54 2nwmA2 ARG 4 HB2 -0.04 -0.02 0.00 -0.04 1.90 1.80 2nwmA2 ARG 4 HB3 -0.04 0.01 0.09 -0.04 1.80 1.82 2nwmA2 ARG 4 HG2 -0.09 0.12 -0.06 -0.04 1.67 1.60 2nwmA2 ARG 4 HG3 -0.07 -0.04 -0.09 -0.04 1.67 1.43 2nwmA2 ARG 4 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2nwmA2 ARG 4 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.08 2nwmA2 LEU 5 H -0.17 0.42 0.23 -0.55 8.37 8.30 2nwmA2 LEU 5 HA -0.30 0.08 0.47 -0.75 4.35 3.85 2nwmA2 LEU 5 HB2 -0.36 0.28 0.16 -0.04 1.64 1.68 2nwmA2 LEU 5 HB3 -0.42 -0.16 -0.07 -0.04 1.64 0.96 2nwmA2 LEU 5 HG -1.94 -0.17 0.06 -0.04 1.64 -0.45 2nwmA2 LEU 5 HD13 -0.51 0.02 -0.11 -0.04 0.93 0.29 2nwmA2 LEU 5 HD23 -0.54 0.12 -0.24 -0.04 0.89 0.20 2nwmA2 LYS 6 H -0.64 0.20 0.15 -0.55 8.42 7.58 2nwmA2 LYS 6 HA -0.10 0.07 0.65 -0.75 4.32 4.18 2nwmA2 LYS 6 HB2 -0.01 0.03 -0.09 -0.04 1.87 1.76 2nwmA2 LYS 6 HB3 0.05 0.02 0.21 -0.04 1.79 2.04 2nwmA2 LYS 6 HG2 -0.03 -0.03 0.15 -0.04 1.46 1.51 2nwmA2 LYS 6 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 2nwmA2 LYS 6 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2nwmA2 LYS 6 HD3 0.02 -0.03 0.09 -0.04 1.68 1.71 2nwmA2 LYS 6 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2nwmA2 LYS 6 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2nwmA2 PHE 7 H -0.55 0.15 0.08 -0.55 8.34 7.48 2nwmA2 PHE 7 HA 0.08 0.12 0.62 -0.75 4.62 4.69 2nwmA2 PHE 7 HB2 0.08 -0.01 -0.01 -0.04 3.15 3.17 2nwmA2 PHE 7 HB3 0.04 0.21 -0.08 -0.04 3.06 3.19 2nwmA2 PHE 7 HD2 0.09 0.08 -0.17 -0.04 7.28 7.24 2nwmA2 PHE 7 HE2 0.06 0.08 -0.34 -0.04 7.38 7.14 2nwmA2 PHE 7 HZ 0.03 0.02 -0.13 -0.04 7.32 7.19 2nwmA2 ASP 8 H 0.33 0.22 0.10 -0.55 8.40 8.50 2nwmA2 ASP 8 HA 0.16 0.09 0.95 -0.75 4.63 5.08 2nwmA2 ASP 8 HB2 0.13 0.04 0.26 -0.04 2.71 3.10 2nwmA2 ASP 8 HB3 0.08 0.05 0.14 -0.04 2.70 2.93 2nwmA2 PHE 9 H 0.59 0.46 0.01 -0.55 8.34 8.86 2nwmA2 PHE 9 HA 0.07 0.14 0.93 -0.75 4.62 5.02 2nwmA2 PHE 9 HB2 0.16 0.01 0.01 -0.04 3.15 3.29 2nwmA2 PHE 9 HB3 -0.03 0.03 -0.08 -0.04 3.06 2.94 2nwmA2 PHE 9 HD2 -0.03 -0.08 -0.26 -0.04 7.28 6.87 2nwmA2 PHE 9 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 2nwmA2 PHE 9 HZ 0.08 -0.00 -0.01 -0.04 7.32 7.36 2nwmA2 GLN 10 H -0.06 0.17 0.15 -0.55 8.47 8.18 2nwmA2 GLN 10 HA 0.07 0.08 0.95 -0.75 4.36 4.71 2nwmA2 GLN 10 HB2 0.00 0.07 -0.02 -0.04 2.15 2.17 2nwmA2 GLN 10 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.90 2nwmA2 GLN 10 HG2 -0.07 0.00 0.01 -0.04 2.40 2.30 2nwmA2 GLN 10 HG3 -0.06 -0.05 0.03 -0.04 2.39 2.27 2nwmA2 GLN 10 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.84 2nwmA2 GLN 10 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.58 2nwmA2 ALA 11 H 0.05 0.07 0.00 -0.55 8.40 7.97 2nwmA2 ALA 11 HA 0.04 0.02 0.46 -0.75 4.34 4.12 2nwmA2 ALA 11 HB3 0.03 0.07 -0.42 -0.04 1.41 1.06 2nwmA2 GLN 12 H 0.00 0.04 0.18 -0.55 8.47 8.14 2nwmA2 GLN 12 HA -0.01 0.21 0.72 -0.75 4.36 4.52 2nwmA2 GLN 12 HB2 -0.01 0.01 -0.01 -0.04 2.15 2.10 2nwmA2 GLN 12 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 2nwmA2 GLN 12 HG2 0.00 0.07 0.10 -0.04 2.40 2.53 2nwmA2 GLN 12 HG3 -0.01 -0.20 0.18 -0.04 2.39 2.32 2nwmA2 GLN 12 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 2nwmA2 GLN 12 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 2nwmA2 SER 13 H -0.03 -0.06 0.10 -0.55 8.46 7.93 2nwmA2 SER 13 HA -0.03 0.23 0.68 -0.75 4.49 4.62 2nwmA2 SER 13 HB2 -0.06 0.06 0.09 -0.04 3.95 4.00 2nwmA2 SER 13 HB3 -0.09 -0.05 0.15 -0.04 3.93 3.89 2nwmA2 PRO 14 HA -0.02 0.14 0.34 -0.51 4.44 4.39 2nwmA2 PRO 14 HB2 -0.03 0.00 0.00 -0.04 2.28 2.22 2nwmA2 PRO 14 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2nwmA2 PRO 14 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2nwmA2 PRO 14 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 2nwmA2 PRO 14 HD2 -0.04 0.03 0.22 -0.04 3.68 3.86 2nwmA2 PRO 14 HD3 -0.03 0.23 0.29 -0.04 3.65 4.10 2nwmA2 LYS 15 H -0.06 -0.03 -0.36 -0.55 8.42 7.42 2nwmA2 LYS 15 HA -0.04 0.13 0.48 -0.75 4.32 4.14 2nwmA2 LYS 15 HB2 -0.07 -0.03 0.05 -0.04 1.87 1.78 2nwmA2 LYS 15 HB3 -0.13 -0.05 -0.03 -0.04 1.79 1.54 2nwmA2 LYS 15 HG2 -0.11 -0.03 -0.04 -0.04 1.46 1.24 2nwmA2 LYS 15 HG3 -0.08 0.02 0.00 -0.04 1.46 1.36 2nwmA2 LYS 15 HD2 -0.04 0.06 0.03 -0.04 1.69 1.70 2nwmA2 LYS 15 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.56 2nwmA2 LYS 15 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2nwmA2 LYS 15 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.93 2nwmA2 GLU 16 H -0.06 0.08 -0.31 -0.55 8.60 7.77 2nwmA2 GLU 16 HA -0.04 0.07 0.64 -0.75 4.29 4.21 2nwmA2 GLU 16 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.09 2nwmA2 GLU 16 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2nwmA2 GLU 16 HG2 -0.13 -0.08 0.05 -0.04 2.34 2.14 2nwmA2 GLU 16 HG3 -0.15 0.13 0.03 -0.04 2.34 2.30 2nwmA2 LEU 17 H 0.09 0.34 0.26 -0.55 8.37 8.51 2nwmA2 LEU 17 HA 0.04 0.23 0.95 -0.75 4.35 4.82 2nwmA2 LEU 17 HB2 0.09 0.08 0.04 -0.04 1.64 1.80 2nwmA2 LEU 17 HB3 0.14 -0.03 0.00 -0.04 1.64 1.71 2nwmA2 LEU 17 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 2nwmA2 LEU 17 HD13 0.07 0.04 -0.24 -0.04 0.93 0.76 2nwmA2 LEU 17 HD23 0.04 -0.02 -0.46 -0.04 0.89 0.41 2nwmA2 THR 18 H 0.03 0.22 0.14 -0.55 8.28 8.12 2nwmA2 THR 18 HA 0.07 0.04 0.78 -0.75 4.39 4.53 2nwmA2 THR 18 HB 0.02 0.06 0.19 -0.04 4.32 4.55 2nwmA2 THR 18 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 2nwmA2 LEU 19 H 0.10 0.44 0.32 -0.55 8.37 8.68 2nwmA2 LEU 19 HA -0.02 0.10 0.80 -0.75 4.35 4.47 2nwmA2 LEU 19 HB2 -0.09 0.02 -0.32 -0.04 1.64 1.20 2nwmA2 LEU 19 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.43 2nwmA2 LEU 19 HG -0.19 0.13 -0.07 -0.04 1.64 1.48 2nwmA2 LEU 19 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2nwmA2 LEU 19 HD23 -0.40 0.00 -0.16 -0.04 0.89 0.29 2nwmA2 GLN 20 H -0.05 0.15 0.14 -0.55 8.47 8.16 2nwmA2 GLN 20 HA 0.02 0.20 1.12 -0.75 4.36 4.95 2nwmA2 GLN 20 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.06 2nwmA2 GLN 20 HB3 -0.02 0.13 -0.03 -0.04 2.02 2.06 2nwmA2 GLN 20 HG2 0.04 -0.20 0.15 -0.04 2.40 2.34 2nwmA2 GLN 20 HG3 0.05 0.03 -0.03 -0.04 2.39 2.39 2nwmA2 GLN 20 HE21 0.02 0.01 -0.03 -0.04 6.97 6.94 2nwmA2 GLN 20 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2nwmA2 LYS 21 H -0.03 0.05 -0.10 -0.55 8.42 7.78 2nwmA2 LYS 21 HA -0.19 -0.04 0.19 -0.75 4.32 3.51 2nwmA2 LYS 21 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 2nwmA2 LYS 21 HB3 -0.04 0.08 -0.15 -0.04 1.79 1.64 2nwmA2 LYS 21 HG2 -0.13 -0.20 -0.17 -0.04 1.46 0.92 2nwmA2 LYS 21 HG3 0.00 0.02 -0.35 -0.04 1.46 1.09 2nwmA2 LYS 21 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.56 2nwmA2 LYS 21 HD3 -0.06 0.12 0.04 -0.04 1.68 1.74 2nwmA2 LYS 21 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 2nwmA2 LYS 21 HE3 0.02 0.14 -0.18 -0.04 2.99 2.93 2nwmA2 GLY 22 H -0.12 0.25 0.08 -0.55 8.43 8.09 2nwmA2 GLY 22 HA2 -0.07 0.02 0.33 -0.51 4.01 3.78 2nwmA2 GLY 22 HA3 -0.06 0.14 0.61 -0.51 4.01 4.19 2nwmA2 ASP 23 H -0.14 0.20 -0.22 -0.55 8.40 7.70 2nwmA2 ASP 23 HA -0.08 0.13 0.84 -0.75 4.63 4.77 2nwmA2 ASP 23 HB2 -0.10 0.19 0.06 -0.04 2.71 2.82 2nwmA2 ASP 23 HB3 -0.15 -0.05 -0.02 -0.04 2.70 2.44 2nwmA2 ILE 24 H -0.12 0.21 0.20 -0.55 8.25 7.99 2nwmA2 ILE 24 HA -0.13 0.23 1.05 -0.75 4.18 4.57 2nwmA2 ILE 24 HB -0.11 -0.01 -0.06 -0.04 1.89 1.66 2nwmA2 ILE 24 HG12 -0.24 -0.05 -0.20 -0.04 1.49 0.96 2nwmA2 ILE 24 HG13 -0.13 0.15 0.03 -0.04 1.21 1.22 2nwmA2 ILE 24 HG23 -0.18 -0.00 0.02 -0.04 0.93 0.73 2nwmA2 ILE 24 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 2nwmA2 VAL 25 H -0.10 0.42 0.25 -0.55 8.24 8.26 2nwmA2 VAL 25 HA -0.33 0.15 0.85 -0.75 4.13 4.04 2nwmA2 VAL 25 HB 0.08 0.05 -0.18 -0.04 2.12 2.03 2nwmA2 VAL 25 HG13 -0.04 -0.02 -0.41 -0.04 0.97 0.46 2nwmA2 VAL 25 HG23 0.17 -0.00 -0.12 -0.04 0.95 0.95 2nwmA2 TYR 26 H -0.03 0.22 0.16 -0.55 8.29 8.08 2nwmA2 TYR 26 HA 0.01 0.04 0.58 -0.75 4.56 4.44 2nwmA2 TYR 26 HB2 0.04 0.02 0.25 -0.04 3.06 3.32 2nwmA2 TYR 26 HB3 0.04 0.08 -0.02 -0.04 2.98 3.04 2nwmA2 TYR 26 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2nwmA2 TYR 26 HE2 0.01 0.11 -0.01 -0.04 6.85 6.93 2nwmA2 ILE 27 H 0.18 0.26 0.38 -0.55 8.25 8.52 2nwmA2 ILE 27 HA 0.14 0.11 0.73 -0.75 4.18 4.42 2nwmA2 ILE 27 HB 0.08 0.16 0.08 -0.04 1.89 2.17 2nwmA2 ILE 27 HG12 0.12 -0.07 0.20 -0.04 1.49 1.70 2nwmA2 ILE 27 HG13 0.12 -0.08 -0.08 -0.04 1.21 1.13 2nwmA2 ILE 27 HG23 0.03 -0.07 -0.04 -0.04 0.93 0.81 2nwmA2 ILE 27 HD13 0.25 -0.01 -0.18 -0.04 0.88 0.91 2nwmA2 HIS 28 H 0.16 0.16 0.15 -0.55 8.41 8.33 2nwmA2 HIS 28 HA 0.03 0.23 0.75 -0.75 4.63 4.88 2nwmA2 HIS 28 HB2 0.04 0.00 0.05 -0.04 3.26 3.31 2nwmA2 HIS 28 HB3 0.02 -0.05 0.02 -0.04 3.20 3.14 2nwmA2 HIS 28 HD2 0.02 0.01 -0.04 -0.04 6.97 6.92 2nwmA2 HIS 28 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 2nwmA2 LYS 29 H 0.11 0.12 0.20 -0.55 8.42 8.29 2nwmA2 LYS 29 HA 0.05 0.19 0.71 -0.75 4.32 4.51 2nwmA2 LYS 29 HB2 0.05 0.02 0.00 -0.04 1.87 1.89 2nwmA2 LYS 29 HB3 0.11 0.11 -0.16 -0.04 1.79 1.81 2nwmA2 LYS 29 HG2 0.05 0.05 -0.07 -0.04 1.46 1.46 2nwmA2 LYS 29 HG3 0.05 -0.15 0.14 -0.04 1.46 1.46 2nwmA2 LYS 29 HD2 0.03 -0.06 -0.38 -0.04 1.69 1.24 2nwmA2 LYS 29 HD3 0.03 0.05 -0.12 -0.04 1.68 1.60 2nwmA2 LYS 29 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.86 2nwmA2 LYS 29 HE3 0.02 -0.08 -0.13 -0.04 2.99 2.77 2nwmA2 GLU 30 H 0.02 0.24 0.09 -0.55 8.60 8.40 2nwmA2 GLU 30 HA -0.01 0.12 0.99 -0.75 4.29 4.63 2nwmA2 GLU 30 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 2nwmA2 GLU 30 HB3 0.00 0.04 -0.04 -0.04 1.99 1.96 2nwmA2 GLU 30 HG2 0.02 0.08 -0.24 -0.04 2.34 2.16 2nwmA2 GLU 30 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.11 2nwmA2 VAL 31 H -0.01 0.20 -0.02 -0.55 8.24 7.86 2nwmA2 VAL 31 HA 0.00 0.13 0.82 -0.75 4.13 4.33 2nwmA2 VAL 31 HB 0.02 0.10 -0.13 -0.04 2.12 2.07 2nwmA2 VAL 31 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.88 2nwmA2 VAL 31 HG23 0.04 -0.02 -0.00 -0.04 0.95 0.92 2nwmA2 ASP 32 H -0.02 0.32 0.05 -0.55 8.40 8.21 2nwmA2 ASP 32 HA -0.04 0.09 0.35 -0.75 4.63 4.27 2nwmA2 ASP 32 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.67 2nwmA2 ASP 32 HB3 -0.03 0.04 0.05 -0.04 2.70 2.73 2nwmA2 LYS 33 H -0.03 0.00 -0.30 -0.55 8.42 7.53 2nwmA2 LYS 33 HA -0.06 0.12 0.47 -0.75 4.32 4.09 2nwmA2 LYS 33 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 2nwmA2 LYS 33 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 2nwmA2 LYS 33 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 2nwmA2 LYS 33 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 2nwmA2 LYS 33 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2nwmA2 LYS 33 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 2nwmA2 LYS 33 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2nwmA2 LYS 33 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2nwmA2 ASN 34 H -0.08 0.21 -0.49 -0.55 8.53 7.62 2nwmA2 ASN 34 HA -0.47 0.11 0.49 -0.75 4.76 4.13 2nwmA2 ASN 34 HB2 -0.23 -0.10 0.19 -0.04 2.88 2.69 2nwmA2 ASN 34 HB3 -0.11 0.13 -0.18 -0.04 2.79 2.60 2nwmA2 ASN 34 HD21 0.03 -0.01 -0.24 -0.04 7.03 6.77 2nwmA2 ASN 34 HD22 0.08 0.02 -0.07 -0.04 7.74 7.72 2nwmA2 TRP 35 H 0.26 0.10 0.12 -0.55 7.97 7.90 2nwmA2 TRP 35 HA -0.05 -0.06 0.60 -0.75 4.62 4.35 2nwmA2 TRP 35 HB2 -0.04 -0.00 0.01 -0.04 3.23 3.16 2nwmA2 TRP 35 HB3 -0.06 0.09 -0.12 -0.04 3.23 3.09 2nwmA2 TRP 35 HD1 -0.00 -0.08 -0.29 -0.04 7.22 6.81 2nwmA2 TRP 35 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.12 2nwmA2 TRP 35 HE3 -0.01 -0.02 0.07 -0.04 7.59 7.59 2nwmA2 TRP 35 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.40 2nwmA2 TRP 35 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.12 2nwmA2 TRP 35 HH2 -0.00 0.02 0.00 -0.04 7.19 7.17 2nwmA2 LEU 36 H -0.06 0.68 0.36 -0.55 8.37 8.80 2nwmA2 LEU 36 HA -0.02 0.03 0.87 -0.75 4.35 4.48 2nwmA2 LEU 36 HB2 -0.10 0.19 0.39 -0.04 1.64 2.08 2nwmA2 LEU 36 HB3 -0.09 -0.08 0.11 -0.04 1.64 1.54 2nwmA2 LEU 36 HG -0.81 -0.04 -0.28 -0.04 1.64 0.46 2nwmA2 LEU 36 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.67 2nwmA2 LEU 36 HD23 -0.31 -0.04 -0.22 -0.04 0.89 0.27 2nwmA2 GLU 37 H -0.05 0.58 0.37 -0.55 8.60 8.95 2nwmA2 GLU 37 HA -0.03 0.19 0.93 -0.75 4.29 4.63 2nwmA2 GLU 37 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 2nwmA2 GLU 37 HB3 0.06 -0.25 0.23 -0.04 1.99 1.99 2nwmA2 GLU 37 HG2 0.07 -0.02 -0.11 -0.04 2.34 2.24 2nwmA2 GLU 37 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 2nwmA2 GLY 38 H 0.08 0.26 0.15 -0.55 8.43 8.38 2nwmA2 GLY 38 HA2 0.18 0.14 0.64 -0.51 4.01 4.46 2nwmA2 GLY 38 HA3 0.36 0.04 0.26 -0.51 4.01 4.16 2nwmA2 GLU 39 H 0.18 0.42 0.21 -0.55 8.60 8.87 2nwmA2 GLU 39 HA 0.15 0.25 1.18 -0.75 4.29 5.12 2nwmA2 GLU 39 HB2 0.11 -0.07 -0.05 -0.04 2.09 2.04 2nwmA2 GLU 39 HB3 0.15 -0.01 -0.04 -0.04 1.99 2.04 2nwmA2 GLU 39 HG2 0.11 0.13 -0.57 -0.04 2.34 1.97 2nwmA2 GLU 39 HG3 0.07 -0.07 -0.24 -0.04 2.34 2.06 2nwmA2 HIS 40 H 0.19 1.03 0.30 -0.55 8.41 9.39 2nwmA2 HIS 40 HA 0.15 0.05 0.77 -0.75 4.63 4.85 2nwmA2 HIS 40 HB2 0.07 0.02 -0.21 -0.04 3.26 3.10 2nwmA2 HIS 40 HB3 0.04 0.04 0.02 -0.04 3.20 3.26 2nwmA2 HIS 40 HD2 0.21 -0.17 0.20 -0.04 6.97 7.17 2nwmA2 HIS 40 HE1 -0.12 -0.00 0.04 -0.04 7.75 7.63 2nwmA2 HIS 41 H 0.39 0.19 0.16 -0.55 8.41 8.60 2nwmA2 HIS 41 HA -0.01 0.05 0.36 -0.75 4.63 4.27 2nwmA2 HIS 41 HB2 -0.30 0.08 -0.32 -0.04 3.26 2.68 2nwmA2 HIS 41 HB3 -0.11 0.03 0.29 -0.04 3.20 3.37 2nwmA2 HIS 41 HD2 -0.19 -0.04 0.08 -0.04 6.97 6.78 2nwmA2 HIS 41 HE1 -0.05 0.00 0.02 -0.04 7.75 7.68 2nwmA2 GLY 42 H 0.11 0.04 -0.32 -0.55 8.43 7.72 2nwmA2 GLY 42 HA2 0.05 -0.01 0.24 -0.51 4.01 3.78 2nwmA2 GLY 42 HA3 0.03 0.14 0.50 -0.51 4.01 4.17 2nwmA2 ARG 43 H 0.09 0.49 -0.67 -0.55 8.46 7.81 2nwmA2 ARG 43 HA 0.04 0.11 0.79 -0.75 4.34 4.53 2nwmA2 ARG 43 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 2nwmA2 ARG 43 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.78 2nwmA2 ARG 43 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 2nwmA2 ARG 43 HG3 0.02 -0.02 0.01 -0.04 1.67 1.63 2nwmA2 ARG 43 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2nwmA2 ARG 43 HD3 0.05 0.02 -0.20 -0.04 3.22 3.05 2nwmA2 LEU 44 H 0.05 0.20 0.18 -0.55 8.37 8.24 2nwmA2 LEU 44 HA 0.09 0.07 0.92 -0.75 4.35 4.68 2nwmA2 LEU 44 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 2nwmA2 LEU 44 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2nwmA2 LEU 44 HG 0.03 0.07 -0.10 -0.04 1.64 1.60 2nwmA2 LEU 44 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2nwmA2 LEU 44 HD23 0.02 0.01 0.14 -0.04 0.89 1.01 2nwmA2 GLY 45 H 0.14 0.90 0.46 -0.55 8.43 9.38 2nwmA2 GLY 45 HA2 0.10 0.19 0.87 -0.51 4.01 4.65 2nwmA2 GLY 45 HA3 0.16 -0.02 0.25 -0.51 4.01 3.89 2nwmA2 ILE 46 H 0.12 0.18 0.22 -0.55 8.25 8.21 2nwmA2 ILE 46 HA 0.04 0.23 1.03 -0.75 4.18 4.72 2nwmA2 ILE 46 HB -0.04 -0.03 0.06 -0.04 1.89 1.84 2nwmA2 ILE 46 HG12 0.01 0.01 -0.02 -0.04 1.49 1.44 2nwmA2 ILE 46 HG13 0.02 -0.02 -0.25 -0.04 1.21 0.92 2nwmA2 ILE 46 HG23 0.01 -0.04 -0.04 -0.04 0.93 0.82 2nwmA2 ILE 46 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 2nwmA2 PHE 47 H -0.26 0.38 0.19 -0.55 8.34 8.09 2nwmA2 PHE 47 HA 0.26 0.11 0.62 -0.75 4.62 4.86 2nwmA2 PHE 47 HB2 0.25 0.06 -0.03 -0.04 3.15 3.39 2nwmA2 PHE 47 HB3 0.20 0.12 -0.09 -0.04 3.06 3.26 2nwmA2 PHE 47 HD2 0.20 0.02 -0.52 -0.04 7.28 6.94 2nwmA2 PHE 47 HE2 0.10 0.05 -0.22 -0.04 7.38 7.27 2nwmA2 PHE 47 HZ 0.07 0.02 -0.19 -0.04 7.32 7.17 2nwmA2 PRO 48 HA -0.18 0.05 0.41 -0.51 4.44 4.21 2nwmA2 PRO 48 HB2 0.08 -0.11 0.02 -0.04 2.28 2.23 2nwmA2 PRO 48 HB3 -0.26 0.08 0.04 -0.04 2.02 1.83 2nwmA2 PRO 48 HG2 -0.42 0.08 0.06 -0.04 2.03 1.70 2nwmA2 PRO 48 HG3 0.16 0.05 0.05 -0.04 2.03 2.24 2nwmA2 PRO 48 HD2 0.08 0.14 0.15 -0.04 3.68 4.01 2nwmA2 PRO 48 HD3 0.38 0.16 0.20 -0.04 3.65 4.34 2nwmA2 ALA 49 H -0.09 0.47 0.29 -0.55 8.40 8.52 2nwmA2 ALA 49 HA 0.06 0.09 0.40 -0.75 4.34 4.13 2nwmA2 ALA 49 HB3 -0.03 0.07 -0.01 -0.04 1.41 1.40 2nwmA2 ASN 50 H -0.05 0.09 -0.08 -0.55 8.53 7.95 2nwmA2 ASN 50 HA -0.03 0.13 0.39 -0.75 4.76 4.49 2nwmA2 ASN 50 HB2 -0.06 -0.08 0.04 -0.04 2.88 2.74 2nwmA2 ASN 50 HB3 -0.12 0.03 -0.05 -0.04 2.79 2.60 2nwmA2 ASN 50 HD21 -0.10 -0.03 -0.00 -0.04 7.03 6.86 2nwmA2 ASN 50 HD22 -0.08 0.02 0.02 -0.04 7.74 7.65 2nwmA2 TYR 51 H 0.16 0.00 -0.60 -0.55 8.29 7.30 2nwmA2 TYR 51 HA -0.10 0.09 0.46 -0.75 4.56 4.26 2nwmA2 TYR 51 HB2 -0.23 0.02 0.02 -0.04 3.06 2.83 2nwmA2 TYR 51 HB3 -0.86 -0.03 -0.05 -0.04 2.98 2.00 2nwmA2 TYR 51 HD2 -0.67 -0.05 -0.04 -0.04 7.15 6.35 2nwmA2 TYR 51 HE2 -0.51 -0.01 -0.03 -0.04 6.85 6.26 2nwmA2 VAL 52 H 0.23 0.26 -0.47 -0.55 8.24 7.72 2nwmA2 VAL 52 HA 0.28 0.10 0.86 -0.75 4.13 4.62 2nwmA2 VAL 52 HB 0.55 -0.07 -0.17 -0.04 2.12 2.40 2nwmA2 VAL 52 HG13 0.31 0.08 -0.12 -0.04 0.97 1.20 2nwmA2 VAL 52 HG23 0.18 0.05 -0.19 -0.04 0.95 0.94 2nwmA2 GLU 53 H 0.09 0.25 0.12 -0.55 8.60 8.51 2nwmA2 GLU 53 HA 0.05 0.19 0.89 -0.75 4.29 4.67 2nwmA2 GLU 53 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 2nwmA2 GLU 53 HB3 0.03 0.03 -0.04 -0.04 1.99 1.96 2nwmA2 GLU 53 HG2 0.02 0.01 0.16 -0.04 2.34 2.49 2nwmA2 GLU 53 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2nwmA2 VAL 54 H 0.03 0.17 0.12 -0.55 8.24 8.01 2nwmA2 VAL 54 HA 0.05 0.10 0.74 -0.75 4.13 4.26 2nwmA2 VAL 54 HB 0.02 -0.00 0.16 -0.04 2.12 2.26 2nwmA2 VAL 54 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2nwmA2 VAL 54 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 2nwmA2 LEU 55 H 0.03 0.27 0.19 -0.55 8.37 8.32 2nwmA2 LEU 55 HA 0.01 0.12 0.61 -0.75 4.35 4.33 2nwmA2 LEU 55 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2nwmA2 LEU 55 HB3 0.01 0.08 -0.14 -0.04 1.64 1.54 2nwmA2 LEU 55 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 2nwmA2 LEU 55 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2nwmA2 LEU 55 HD23 0.01 0.01 -0.32 -0.04 0.89 0.54 2nwmA2 PRO 56 HA 0.04 -0.11 0.58 -0.51 4.44 4.44 2nwmA2 PRO 56 HB2 0.02 0.05 0.10 -0.04 2.28 2.42 2nwmA2 PRO 56 HB3 0.04 0.08 0.26 -0.04 2.02 2.36 2nwmA2 PRO 56 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 2nwmA2 PRO 56 HG3 0.03 -0.06 0.18 -0.04 2.03 2.14 2nwmA2 PRO 56 HD2 0.02 0.11 0.11 -0.04 3.68 3.88 2nwmA2 PRO 56 HD3 0.02 0.06 -0.01 -0.04 3.65 3.68 2nwmA2 LEU 57 H 0.03 -0.01 0.25 -0.55 8.37 8.09 2nwmA2 LEU 57 HA 0.01 0.23 0.91 -0.75 4.35 4.75 2nwmA2 LEU 57 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.59 2nwmA2 LEU 57 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.61 2nwmA2 LEU 57 HG -0.00 0.15 -0.19 -0.04 1.64 1.56 2nwmA2 LEU 57 HD13 -0.03 0.05 -0.05 -0.04 0.93 0.86 2nwmA2 LEU 57 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2nwmA2 GLU 58 H 0.07 0.01 0.08 -0.55 8.60 8.21 2nwmA2 GLU 58 HA 0.06 0.27 0.70 -0.75 4.29 4.57 2nwmA2 GLU 58 HB2 0.09 -0.06 -0.03 -0.04 2.09 2.05 2nwmA2 GLU 58 HB3 0.22 0.03 0.05 -0.04 1.99 2.25 2nwmA2 GLU 58 HG2 0.05 0.07 0.05 -0.04 2.34 2.47 2nwmA2 GLU 58 HG3 0.04 -0.00 -0.14 -0.04 2.34 2.20