============================================================================= 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 -9.909 -2.307 6.164 -99.200 -91.000 PHE 10 1.000 -4.186 4.530 8.203 -99.200 -91.000 TYR 27 0.840 4.967 -4.458 -8.357 -99.200 -91.000 HIS 29 0.900 10.971 -1.969 -5.186 -99.200 -91.000 TRP 36 1.040 4.953 3.063 7.687 -99.200 -91.000 TRP6 36 1.020 6.321 4.838 6.951 -99.200 -91.000 HIS 41 0.900 -1.113 2.904 -9.589 -99.200 -91.000 HIS 42 0.900 1.416 5.275 -14.546 -99.200 -91.000 PHE 48 1.000 -0.593 0.802 1.518 -99.200 -91.000 TYR 52 0.840 -6.063 0.139 9.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA20 MET 0 HA 0.19 -0.11 0.23 -0.75 4.52 4.08 2nwmA20 MET 0 HB2 0.15 0.00 -0.09 -0.04 2.15 2.17 2nwmA20 MET 0 HB3 0.11 -0.03 0.04 -0.04 2.03 2.10 2nwmA20 MET 0 HG2 0.01 0.06 0.11 -0.04 2.63 2.76 2nwmA20 MET 0 HG3 0.03 -0.03 -0.07 -0.04 2.56 2.45 2nwmA20 MET 0 HE3 0.01 -0.00 0.04 -0.04 2.10 2.10 2nwmA20 LYS 1 H -0.40 0.09 0.13 -0.55 8.42 7.69 2nwmA20 LYS 1 HA -0.22 0.16 0.86 -0.75 4.32 4.37 2nwmA20 LYS 1 HB2 -0.41 0.01 0.17 -0.04 1.87 1.61 2nwmA20 LYS 1 HB3 -0.62 -0.07 0.09 -0.04 1.79 1.14 2nwmA20 LYS 1 HG2 -0.17 -0.04 0.01 -0.04 1.46 1.22 2nwmA20 LYS 1 HG3 -0.16 0.02 0.12 -0.04 1.46 1.41 2nwmA20 LYS 1 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.54 2nwmA20 LYS 1 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.54 2nwmA20 LYS 1 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2nwmA20 LYS 1 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.90 2nwmA20 ALA 2 H -0.17 0.24 0.33 -0.55 8.40 8.26 2nwmA20 ALA 2 HA -0.16 0.41 0.90 -0.75 4.34 4.73 2nwmA20 ALA 2 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.25 2nwmA20 ALA 3 H -0.03 0.33 0.29 -0.55 8.40 8.44 2nwmA20 ALA 3 HA -0.02 0.14 0.90 -0.75 4.34 4.61 2nwmA20 ALA 3 HB3 0.05 0.00 -0.14 -0.04 1.41 1.28 2nwmA20 ARG 4 H -0.01 0.36 0.19 -0.55 8.46 8.44 2nwmA20 ARG 4 HA -0.03 0.31 0.88 -0.75 4.34 4.75 2nwmA20 ARG 4 HB2 -0.02 0.04 0.07 -0.04 1.90 1.94 2nwmA20 ARG 4 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.77 2nwmA20 ARG 4 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 2nwmA20 ARG 4 HG3 -0.03 0.10 -0.06 -0.04 1.67 1.64 2nwmA20 ARG 4 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2nwmA20 ARG 4 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2nwmA20 LEU 5 H -0.05 0.52 0.18 -0.55 8.37 8.48 2nwmA20 LEU 5 HA -0.04 0.09 0.57 -0.75 4.35 4.22 2nwmA20 LEU 5 HB2 -0.12 0.15 0.06 -0.04 1.64 1.69 2nwmA20 LEU 5 HB3 -0.06 -0.15 -0.04 -0.04 1.64 1.35 2nwmA20 LEU 5 HG -0.02 -0.04 0.16 -0.04 1.64 1.70 2nwmA20 LEU 5 HD13 -0.64 0.02 -0.11 -0.04 0.93 0.16 2nwmA20 LEU 5 HD23 -0.03 -0.03 -0.24 -0.04 0.89 0.55 2nwmA20 LYS 6 H 0.07 0.29 0.19 -0.55 8.42 8.42 2nwmA20 LYS 6 HA -0.25 0.11 0.77 -0.75 4.32 4.20 2nwmA20 LYS 6 HB2 -0.33 0.02 -0.03 -0.04 1.87 1.50 2nwmA20 LYS 6 HB3 -0.73 0.00 0.17 -0.04 1.79 1.19 2nwmA20 LYS 6 HG2 -0.10 0.08 -0.46 -0.04 1.46 0.95 2nwmA20 LYS 6 HG3 -0.13 -0.00 -0.07 -0.04 1.46 1.22 2nwmA20 LYS 6 HD2 -0.21 -0.06 0.09 -0.04 1.69 1.47 2nwmA20 LYS 6 HD3 -0.11 0.13 0.04 -0.04 1.68 1.69 2nwmA20 LYS 6 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.81 2nwmA20 LYS 6 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2nwmA20 PHE 7 H 0.06 0.12 0.02 -0.55 8.34 7.98 2nwmA20 PHE 7 HA 0.04 0.08 0.67 -0.75 4.62 4.66 2nwmA20 PHE 7 HB2 0.30 0.05 0.07 -0.04 3.15 3.52 2nwmA20 PHE 7 HB3 0.20 0.04 0.02 -0.04 3.06 3.27 2nwmA20 PHE 7 HD2 0.11 0.02 -0.10 -0.04 7.28 7.27 2nwmA20 PHE 7 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.18 2nwmA20 PHE 7 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.17 2nwmA20 ASP 8 H 0.06 0.14 0.11 -0.55 8.40 8.16 2nwmA20 ASP 8 HA 0.05 0.12 0.55 -0.75 4.63 4.60 2nwmA20 ASP 8 HB2 0.01 -0.07 0.16 -0.04 2.71 2.77 2nwmA20 ASP 8 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 2nwmA20 PHE 9 H 0.14 0.41 0.35 -0.55 8.34 8.69 2nwmA20 PHE 9 HA -0.07 0.14 0.96 -0.75 4.62 4.90 2nwmA20 PHE 9 HB2 -0.10 0.13 0.05 -0.04 3.15 3.19 2nwmA20 PHE 9 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.02 2nwmA20 PHE 9 HD2 -0.29 0.08 -0.02 -0.04 7.28 7.01 2nwmA20 PHE 9 HE2 -0.60 -0.00 0.02 -0.04 7.38 6.76 2nwmA20 PHE 9 HZ -0.13 -0.02 0.02 -0.04 7.32 7.15 2nwmA20 GLN 10 H 0.16 0.18 0.12 -0.55 8.47 8.39 2nwmA20 GLN 10 HA 0.13 0.10 0.81 -0.75 4.36 4.64 2nwmA20 GLN 10 HB2 0.08 0.08 -0.07 -0.04 2.15 2.20 2nwmA20 GLN 10 HB3 0.05 0.01 -0.03 -0.04 2.02 2.00 2nwmA20 GLN 10 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2nwmA20 GLN 10 HG3 0.13 -0.05 0.13 -0.04 2.39 2.56 2nwmA20 GLN 10 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2nwmA20 GLN 10 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2nwmA20 ALA 11 H 0.11 0.12 0.04 -0.55 8.40 8.12 2nwmA20 ALA 11 HA 0.12 0.01 0.44 -0.75 4.34 4.16 2nwmA20 ALA 11 HB3 0.07 0.05 -0.28 -0.04 1.41 1.21 2nwmA20 GLN 12 H 0.13 0.09 0.21 -0.55 8.47 8.36 2nwmA20 GLN 12 HA 0.07 0.16 0.60 -0.75 4.36 4.43 2nwmA20 GLN 12 HB2 0.06 0.00 0.01 -0.04 2.15 2.18 2nwmA20 GLN 12 HB3 0.09 0.04 0.07 -0.04 2.02 2.18 2nwmA20 GLN 12 HG2 0.13 -0.21 0.19 -0.04 2.40 2.47 2nwmA20 GLN 12 HG3 0.07 0.01 0.03 -0.04 2.39 2.46 2nwmA20 GLN 12 HE21 0.08 -0.02 0.03 -0.04 6.97 7.03 2nwmA20 GLN 12 HE22 0.19 0.02 0.05 -0.04 7.69 7.91 2nwmA20 SER 13 H 0.12 -0.04 0.07 -0.55 8.46 8.07 2nwmA20 SER 13 HA 0.06 0.29 0.84 -0.75 4.49 4.93 2nwmA20 SER 13 HB2 0.12 -0.09 0.09 -0.04 3.95 4.04 2nwmA20 SER 13 HB3 0.07 0.08 0.06 -0.04 3.93 4.09 2nwmA20 PRO 14 HA 0.04 0.15 0.38 -0.51 4.44 4.50 2nwmA20 PRO 14 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2nwmA20 PRO 14 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2nwmA20 PRO 14 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 2nwmA20 PRO 14 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2nwmA20 PRO 14 HD2 0.06 0.04 0.24 -0.04 3.68 3.99 2nwmA20 PRO 14 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 2nwmA20 LYS 15 H 0.10 0.00 -0.24 -0.55 8.42 7.73 2nwmA20 LYS 15 HA 0.02 0.13 0.46 -0.75 4.32 4.18 2nwmA20 LYS 15 HB2 0.16 -0.05 0.06 -0.04 1.87 2.00 2nwmA20 LYS 15 HB3 0.23 -0.01 -0.10 -0.04 1.79 1.87 2nwmA20 LYS 15 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 2nwmA20 LYS 15 HG3 0.08 -0.01 0.00 -0.04 1.46 1.49 2nwmA20 LYS 15 HD2 0.28 -0.01 -0.04 -0.04 1.69 1.87 2nwmA20 LYS 15 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 2nwmA20 LYS 15 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2nwmA20 LYS 15 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 2nwmA20 GLU 16 H 0.11 -0.01 -0.39 -0.55 8.60 7.77 2nwmA20 GLU 16 HA -0.13 0.03 0.56 -0.75 4.29 3.99 2nwmA20 GLU 16 HB2 0.13 -0.03 0.11 -0.04 2.09 2.26 2nwmA20 GLU 16 HB3 0.07 0.02 0.03 -0.04 1.99 2.07 2nwmA20 GLU 16 HG2 0.13 0.00 -0.04 -0.04 2.34 2.39 2nwmA20 GLU 16 HG3 0.44 -0.12 0.04 -0.04 2.34 2.66 2nwmA20 LEU 17 H -0.02 0.35 0.23 -0.55 8.37 8.38 2nwmA20 LEU 17 HA 0.03 0.20 0.94 -0.75 4.35 4.76 2nwmA20 LEU 17 HB2 -0.01 0.24 0.08 -0.04 1.64 1.92 2nwmA20 LEU 17 HB3 0.03 -0.12 0.08 -0.04 1.64 1.59 2nwmA20 LEU 17 HG 0.05 -0.00 0.00 -0.04 1.64 1.65 2nwmA20 LEU 17 HD13 0.04 0.08 -0.11 -0.04 0.93 0.90 2nwmA20 LEU 17 HD23 0.11 -0.00 -0.51 -0.04 0.89 0.45 2nwmA20 THR 18 H 0.06 0.19 0.14 -0.55 8.28 8.12 2nwmA20 THR 18 HA 0.11 0.24 0.76 -0.75 4.39 4.74 2nwmA20 THR 18 HB 0.06 0.03 0.19 -0.04 4.32 4.55 2nwmA20 THR 18 HG23 0.07 0.06 0.00 -0.04 1.22 1.31 2nwmA20 LEU 19 H 0.10 0.40 0.29 -0.55 8.37 8.61 2nwmA20 LEU 19 HA 0.06 0.09 0.74 -0.75 4.35 4.48 2nwmA20 LEU 19 HB2 0.06 0.00 -0.01 -0.04 1.64 1.65 2nwmA20 LEU 19 HB3 0.10 0.05 -0.32 -0.04 1.64 1.43 2nwmA20 LEU 19 HG -0.01 -0.03 -0.11 -0.04 1.64 1.45 2nwmA20 LEU 19 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 2nwmA20 LEU 19 HD23 0.20 -0.02 -0.14 -0.04 0.89 0.89 2nwmA20 GLN 20 H 0.03 0.14 0.10 -0.55 8.47 8.20 2nwmA20 GLN 20 HA 0.02 0.03 0.61 -0.75 4.36 4.27 2nwmA20 GLN 20 HB2 0.02 -0.00 0.08 -0.04 2.15 2.20 2nwmA20 GLN 20 HB3 0.01 0.15 -0.03 -0.04 2.02 2.11 2nwmA20 GLN 20 HG2 -0.00 0.08 0.03 -0.04 2.40 2.47 2nwmA20 GLN 20 HG3 0.01 -0.13 0.13 -0.04 2.39 2.35 2nwmA20 GLN 20 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 2nwmA20 GLN 20 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2nwmA20 LYS 21 H -0.01 0.05 -0.00 -0.55 8.42 7.90 2nwmA20 LYS 21 HA -0.05 -0.07 0.00 -0.75 4.32 3.45 2nwmA20 LYS 21 HB2 -0.12 0.18 -0.07 -0.04 1.87 1.83 2nwmA20 LYS 21 HB3 -0.10 -0.12 -0.30 -0.04 1.79 1.22 2nwmA20 LYS 21 HG2 -0.04 -0.10 0.02 -0.04 1.46 1.31 2nwmA20 LYS 21 HG3 -0.05 0.06 -0.12 -0.04 1.46 1.31 2nwmA20 LYS 21 HD2 -0.08 0.03 -0.06 -0.04 1.69 1.54 2nwmA20 LYS 21 HD3 -0.15 0.08 -0.10 -0.04 1.68 1.48 2nwmA20 LYS 21 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.92 2nwmA20 LYS 21 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.80 2nwmA20 GLY 22 H -0.05 0.75 0.21 -0.55 8.43 8.79 2nwmA20 GLY 22 HA2 -0.03 0.03 0.37 -0.51 4.01 3.86 2nwmA20 GLY 22 HA3 -0.02 0.12 0.68 -0.51 4.01 4.28 2nwmA20 ASP 23 H -0.02 0.21 -0.30 -0.55 8.40 7.75 2nwmA20 ASP 23 HA 0.02 0.05 0.46 -0.75 4.63 4.40 2nwmA20 ASP 23 HB2 0.03 0.06 0.03 -0.04 2.71 2.78 2nwmA20 ASP 23 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 2nwmA20 ILE 24 H -0.02 0.14 0.19 -0.55 8.25 8.00 2nwmA20 ILE 24 HA -0.04 0.40 1.05 -0.75 4.18 4.83 2nwmA20 ILE 24 HB -0.17 -0.05 0.10 -0.04 1.89 1.73 2nwmA20 ILE 24 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2nwmA20 ILE 24 HG13 -0.03 -0.04 -0.02 -0.04 1.21 1.08 2nwmA20 ILE 24 HG23 -0.07 -0.00 -0.02 -0.04 0.93 0.79 2nwmA20 ILE 24 HD13 -0.03 0.07 -0.23 -0.04 0.88 0.65 2nwmA20 VAL 25 H -0.02 0.28 0.29 -0.55 8.24 8.25 2nwmA20 VAL 25 HA -0.07 0.19 0.79 -0.75 4.13 4.29 2nwmA20 VAL 25 HB 0.10 -0.06 -0.10 -0.04 2.12 2.02 2nwmA20 VAL 25 HG13 0.18 -0.01 -0.49 -0.04 0.97 0.61 2nwmA20 VAL 25 HG23 0.25 -0.01 -0.18 -0.04 0.95 0.96 2nwmA20 TYR 26 H 0.14 0.76 0.36 -0.55 8.29 9.00 2nwmA20 TYR 26 HA -0.02 0.29 1.08 -0.75 4.56 5.15 2nwmA20 TYR 26 HB2 -0.01 -0.06 0.13 -0.04 3.06 3.08 2nwmA20 TYR 26 HB3 0.01 -0.08 0.19 -0.04 2.98 3.05 2nwmA20 TYR 26 HD2 -0.04 -0.04 -0.21 -0.04 7.15 6.82 2nwmA20 TYR 26 HE2 -0.09 0.01 0.07 -0.04 6.85 6.80 2nwmA20 ILE 27 H -0.21 0.17 0.07 -0.55 8.25 7.73 2nwmA20 ILE 27 HA 0.02 0.29 0.72 -0.75 4.18 4.45 2nwmA20 ILE 27 HB -0.08 -0.03 0.01 -0.04 1.89 1.74 2nwmA20 ILE 27 HG12 -0.00 -0.04 -0.09 -0.04 1.49 1.31 2nwmA20 ILE 27 HG13 -0.02 0.10 -0.08 -0.04 1.21 1.17 2nwmA20 ILE 27 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.72 2nwmA20 ILE 27 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.59 2nwmA20 HIS 28 H 0.10 0.16 0.04 -0.55 8.41 8.16 2nwmA20 HIS 28 HA 0.10 0.23 0.87 -0.75 4.63 5.08 2nwmA20 HIS 28 HB2 0.02 0.04 -0.04 -0.04 3.26 3.24 2nwmA20 HIS 28 HB3 -0.01 -0.11 0.11 -0.04 3.20 3.15 2nwmA20 HIS 28 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.76 2nwmA20 HIS 28 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 2nwmA20 LYS 29 H 0.11 0.07 0.18 -0.55 8.42 8.22 2nwmA20 LYS 29 HA 0.07 0.25 0.95 -0.75 4.32 4.83 2nwmA20 LYS 29 HB2 0.04 0.03 -0.01 -0.04 1.87 1.89 2nwmA20 LYS 29 HB3 0.07 0.06 -0.03 -0.04 1.79 1.85 2nwmA20 LYS 29 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 2nwmA20 LYS 29 HG3 0.00 -0.11 0.16 -0.04 1.46 1.47 2nwmA20 LYS 29 HD2 0.01 -0.07 -0.41 -0.04 1.69 1.18 2nwmA20 LYS 29 HD3 0.02 0.04 -0.13 -0.04 1.68 1.57 2nwmA20 LYS 29 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 2nwmA20 LYS 29 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.79 2nwmA20 GLU 30 H 0.03 0.23 0.11 -0.55 8.60 8.43 2nwmA20 GLU 30 HA 0.01 0.10 0.94 -0.75 4.29 4.58 2nwmA20 GLU 30 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 2nwmA20 GLU 30 HB3 0.02 0.01 -0.03 -0.04 1.99 1.94 2nwmA20 GLU 30 HG2 0.01 -0.00 -0.32 -0.04 2.34 1.98 2nwmA20 GLU 30 HG3 0.01 0.06 -0.07 -0.04 2.34 2.30 2nwmA20 VAL 31 H 0.03 0.27 0.13 -0.55 8.24 8.12 2nwmA20 VAL 31 HA 0.05 0.16 0.91 -0.75 4.13 4.49 2nwmA20 VAL 31 HB 0.12 -0.05 0.32 -0.04 2.12 2.48 2nwmA20 VAL 31 HG13 0.07 -0.01 0.04 -0.04 0.97 1.03 2nwmA20 VAL 31 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 2nwmA20 ASP 32 H 0.04 0.33 0.06 -0.55 8.40 8.29 2nwmA20 ASP 32 HA 0.05 0.07 0.28 -0.75 4.63 4.28 2nwmA20 ASP 32 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 2nwmA20 ASP 32 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 2nwmA20 LYS 33 H 0.05 -0.03 -0.55 -0.55 8.42 7.34 2nwmA20 LYS 33 HA 0.03 0.08 0.33 -0.75 4.32 4.01 2nwmA20 LYS 33 HB2 0.05 -0.07 0.04 -0.04 1.87 1.85 2nwmA20 LYS 33 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 2nwmA20 LYS 33 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 2nwmA20 LYS 33 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 2nwmA20 LYS 33 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2nwmA20 LYS 33 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2nwmA20 LYS 33 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2nwmA20 LYS 33 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2nwmA20 ASN 34 H 0.10 0.00 -0.12 -0.55 8.53 7.97 2nwmA20 ASN 34 HA 0.10 0.04 0.22 -0.75 4.76 4.36 2nwmA20 ASN 34 HB2 0.04 -0.07 0.23 -0.04 2.88 3.04 2nwmA20 ASN 34 HB3 0.03 0.31 0.42 -0.04 2.79 3.50 2nwmA20 ASN 34 HD21 -0.09 -0.00 -0.01 -0.04 7.03 6.89 2nwmA20 ASN 34 HD22 -0.14 -0.02 -0.09 -0.04 7.74 7.45 2nwmA20 TRP 35 H 0.20 0.29 0.12 -0.55 7.97 8.03 2nwmA20 TRP 35 HA -0.02 0.05 0.56 -0.75 4.62 4.46 2nwmA20 TRP 35 HB2 -0.02 -0.06 -0.32 -0.04 3.23 2.79 2nwmA20 TRP 35 HB3 -0.04 -0.01 -0.03 -0.04 3.23 3.12 2nwmA20 TRP 35 HD1 -0.04 0.07 0.10 -0.04 7.22 7.31 2nwmA20 TRP 35 HE1 -0.09 -0.01 -0.07 -0.04 10.20 9.99 2nwmA20 TRP 35 HE3 -0.04 -0.03 -0.09 -0.04 7.59 7.39 2nwmA20 TRP 35 HZ2 -0.05 -0.05 -0.07 -0.04 7.44 7.24 2nwmA20 TRP 35 HZ3 -0.03 0.00 -0.07 -0.04 7.13 6.98 2nwmA20 TRP 35 HH2 -0.03 -0.07 -0.10 -0.04 7.19 6.95 2nwmA20 LEU 36 H -0.06 0.31 0.15 -0.55 8.37 8.22 2nwmA20 LEU 36 HA -0.04 -0.01 0.86 -0.75 4.35 4.41 2nwmA20 LEU 36 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 2nwmA20 LEU 36 HB3 -0.10 0.17 0.03 -0.04 1.64 1.70 2nwmA20 LEU 36 HG -0.11 0.12 0.03 -0.04 1.64 1.65 2nwmA20 LEU 36 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2nwmA20 LEU 36 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 2nwmA20 GLU 37 H -0.11 0.31 0.33 -0.55 8.60 8.58 2nwmA20 GLU 37 HA -0.35 0.16 0.89 -0.75 4.29 4.25 2nwmA20 GLU 37 HB2 -0.08 0.11 0.21 -0.04 2.09 2.29 2nwmA20 GLU 37 HB3 -0.03 -0.31 0.18 -0.04 1.99 1.79 2nwmA20 GLU 37 HG2 -0.15 0.06 0.05 -0.04 2.34 2.26 2nwmA20 GLU 37 HG3 -0.16 0.04 0.00 -0.04 2.34 2.18 2nwmA20 GLY 38 H -0.30 0.24 0.19 -0.55 8.43 8.02 2nwmA20 GLY 38 HA2 -0.06 0.19 0.65 -0.51 4.01 4.29 2nwmA20 GLY 38 HA3 -0.26 0.05 0.22 -0.51 4.01 3.51 2nwmA20 GLU 39 H 0.08 0.57 0.34 -0.55 8.60 9.05 2nwmA20 GLU 39 HA 0.04 0.24 0.95 -0.75 4.29 4.77 2nwmA20 GLU 39 HB2 0.06 -0.07 -0.07 -0.04 2.09 1.96 2nwmA20 GLU 39 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 2nwmA20 GLU 39 HG2 0.13 -0.05 -0.11 -0.04 2.34 2.27 2nwmA20 GLU 39 HG3 0.14 -0.02 0.09 -0.04 2.34 2.51 2nwmA20 HIS 40 H 0.14 0.64 0.18 -0.55 8.41 8.83 2nwmA20 HIS 40 HA 0.08 0.09 0.91 -0.75 4.63 4.95 2nwmA20 HIS 40 HB2 0.09 0.03 -0.07 -0.04 3.26 3.27 2nwmA20 HIS 40 HB3 0.08 0.00 0.08 -0.04 3.20 3.32 2nwmA20 HIS 40 HD2 0.07 -0.04 0.03 -0.04 6.97 6.99 2nwmA20 HIS 40 HE1 0.11 -0.03 0.01 -0.04 7.75 7.79 2nwmA20 HIS 41 H 0.27 0.20 0.14 -0.55 8.41 8.47 2nwmA20 HIS 41 HA 0.01 0.06 0.35 -0.75 4.63 4.29 2nwmA20 HIS 41 HB2 -0.42 -0.02 -0.28 -0.04 3.26 2.51 2nwmA20 HIS 41 HB3 -0.14 0.07 0.28 -0.04 3.20 3.37 2nwmA20 HIS 41 HD2 -0.10 0.01 0.01 -0.04 6.97 6.85 2nwmA20 HIS 41 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2nwmA20 GLY 42 H 0.05 0.05 -0.27 -0.55 8.43 7.71 2nwmA20 GLY 42 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 2nwmA20 GLY 42 HA3 0.04 0.15 0.55 -0.51 4.01 4.24 2nwmA20 ARG 43 H 0.06 0.39 -0.69 -0.55 8.46 7.67 2nwmA20 ARG 43 HA 0.01 0.10 0.62 -0.75 4.34 4.31 2nwmA20 ARG 43 HB2 0.01 0.22 0.13 -0.04 1.90 2.22 2nwmA20 ARG 43 HB3 0.04 -0.06 -0.04 -0.04 1.80 1.70 2nwmA20 ARG 43 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 2nwmA20 ARG 43 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2nwmA20 ARG 43 HD2 0.01 0.19 0.07 -0.04 3.22 3.44 2nwmA20 ARG 43 HD3 -0.00 -0.08 0.17 -0.04 3.22 3.27 2nwmA20 LEU 44 H -0.01 0.17 0.20 -0.55 8.37 8.19 2nwmA20 LEU 44 HA -0.03 0.13 0.92 -0.75 4.35 4.62 2nwmA20 LEU 44 HB2 -0.03 -0.00 0.18 -0.04 1.64 1.75 2nwmA20 LEU 44 HB3 -0.08 0.04 0.01 -0.04 1.64 1.58 2nwmA20 LEU 44 HG -0.04 0.01 -0.08 -0.04 1.64 1.49 2nwmA20 LEU 44 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2nwmA20 LEU 44 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 2nwmA20 GLY 45 H -0.11 0.79 0.38 -0.55 8.43 8.95 2nwmA20 GLY 45 HA2 -0.10 0.11 0.65 -0.51 4.01 4.16 2nwmA20 GLY 45 HA3 -0.04 -0.03 0.20 -0.51 4.01 3.63 2nwmA20 ILE 46 H -0.30 0.19 0.21 -0.55 8.25 7.79 2nwmA20 ILE 46 HA -0.83 0.20 1.02 -0.75 4.18 3.82 2nwmA20 ILE 46 HB -0.98 -0.04 0.02 -0.04 1.89 0.85 2nwmA20 ILE 46 HG12 -0.52 -0.09 0.09 -0.04 1.49 0.93 2nwmA20 ILE 46 HG13 -0.43 -0.00 -0.17 -0.04 1.21 0.56 2nwmA20 ILE 46 HG23 -1.88 -0.04 -0.04 -0.04 0.93 -1.08 2nwmA20 ILE 46 HD13 -0.56 -0.01 -0.09 -0.04 0.88 0.18 2nwmA20 PHE 47 H -0.90 0.39 0.18 -0.55 8.34 7.46 2nwmA20 PHE 47 HA -0.28 0.09 0.55 -0.75 4.62 4.22 2nwmA20 PHE 47 HB2 -0.20 0.07 -0.02 -0.04 3.15 2.96 2nwmA20 PHE 47 HB3 -0.19 0.13 -0.06 -0.04 3.06 2.90 2nwmA20 PHE 47 HD2 -0.06 0.07 -0.44 -0.04 7.28 6.81 2nwmA20 PHE 47 HE2 -0.02 -0.02 -0.27 -0.04 7.38 7.02 2nwmA20 PHE 47 HZ -0.02 -0.04 -0.25 -0.04 7.32 6.98 2nwmA20 PRO 48 HA 0.24 0.05 0.38 -0.51 4.44 4.60 2nwmA20 PRO 48 HB2 0.31 -0.09 -0.06 -0.04 2.28 2.40 2nwmA20 PRO 48 HB3 0.19 0.12 0.10 -0.04 2.02 2.40 2nwmA20 PRO 48 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 2nwmA20 PRO 48 HG3 -0.30 0.09 0.06 -0.04 2.03 1.84 2nwmA20 PRO 48 HD2 -0.45 0.15 0.20 -0.04 3.68 3.55 2nwmA20 PRO 48 HD3 -0.18 0.14 0.16 -0.04 3.65 3.73 2nwmA20 ALA 49 H 0.16 0.15 0.09 -0.55 8.40 8.26 2nwmA20 ALA 49 HA 0.18 0.14 0.36 -0.75 4.34 4.26 2nwmA20 ALA 49 HB3 0.09 0.02 0.01 -0.04 1.41 1.48 2nwmA20 ASN 50 H 0.14 0.01 -0.50 -0.55 8.53 7.63 2nwmA20 ASN 50 HA -0.02 0.20 0.61 -0.75 4.76 4.79 2nwmA20 ASN 50 HB2 0.07 -0.06 0.03 -0.04 2.88 2.87 2nwmA20 ASN 50 HB3 -0.12 0.04 0.10 -0.04 2.79 2.76 2nwmA20 ASN 50 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.98 2nwmA20 ASN 50 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2nwmA20 TYR 51 H 0.15 0.28 -0.68 -0.55 8.29 7.49 2nwmA20 TYR 51 HA -0.28 0.19 0.74 -0.75 4.56 4.45 2nwmA20 TYR 51 HB2 0.09 0.05 -0.04 -0.04 3.06 3.12 2nwmA20 TYR 51 HB3 0.13 -0.01 0.16 -0.04 2.98 3.21 2nwmA20 TYR 51 HD2 -0.07 -0.09 -0.13 -0.04 7.15 6.83 2nwmA20 TYR 51 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.71 2nwmA20 VAL 52 H 0.07 0.32 -0.14 -0.55 8.24 7.94 2nwmA20 VAL 52 HA 0.14 0.04 0.56 -0.75 4.13 4.11 2nwmA20 VAL 52 HB 0.08 -0.01 -0.29 -0.04 2.12 1.86 2nwmA20 VAL 52 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.61 2nwmA20 VAL 52 HG23 0.07 0.01 -0.42 -0.04 0.95 0.57 2nwmA20 GLU 53 H 0.05 0.37 0.08 -0.55 8.60 8.55 2nwmA20 GLU 53 HA 0.04 0.16 0.96 -0.75 4.29 4.70 2nwmA20 GLU 53 HB2 0.04 0.06 0.10 -0.04 2.09 2.25 2nwmA20 GLU 53 HB3 0.02 0.06 -0.07 -0.04 1.99 1.96 2nwmA20 GLU 53 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2nwmA20 GLU 53 HG3 0.07 0.03 -0.17 -0.04 2.34 2.24 2nwmA20 VAL 54 H 0.02 0.17 0.11 -0.55 8.24 7.99 2nwmA20 VAL 54 HA 0.01 -0.00 0.50 -0.75 4.13 3.88 2nwmA20 VAL 54 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 2nwmA20 VAL 54 HG13 0.00 -0.00 0.11 -0.04 0.97 1.04 2nwmA20 VAL 54 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 2nwmA20 LEU 55 H -0.02 0.21 0.26 -0.55 8.37 8.27 2nwmA20 LEU 55 HA -0.02 0.05 0.47 -0.75 4.35 4.10 2nwmA20 LEU 55 HB2 -0.01 0.01 0.07 -0.04 1.64 1.66 2nwmA20 LEU 55 HB3 -0.01 0.17 0.04 -0.04 1.64 1.80 2nwmA20 LEU 55 HG -0.01 -0.08 0.06 -0.04 1.64 1.57 2nwmA20 LEU 55 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2nwmA20 LEU 55 HD23 -0.00 -0.01 -0.27 -0.04 0.89 0.56 2nwmA20 PRO 56 HA -0.07 -0.11 0.60 -0.51 4.44 4.35 2nwmA20 PRO 56 HB2 -0.05 0.11 0.17 -0.04 2.28 2.46 2nwmA20 PRO 56 HB3 -0.10 0.15 0.43 -0.04 2.02 2.47 2nwmA20 PRO 56 HG2 -0.06 0.07 0.16 -0.04 2.03 2.16 2nwmA20 PRO 56 HG3 -0.10 -0.17 0.30 -0.04 2.03 2.01 2nwmA20 PRO 56 HD2 -0.03 0.11 0.21 -0.04 3.68 3.92 2nwmA20 PRO 56 HD3 -0.04 0.01 0.19 -0.04 3.65 3.77 2nwmA20 LEU 57 H -0.04 -0.02 0.13 -0.55 8.37 7.90 2nwmA20 LEU 57 HA -0.02 0.15 0.52 -0.75 4.35 4.26 2nwmA20 LEU 57 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 2nwmA20 LEU 57 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.60 2nwmA20 LEU 57 HG -0.02 0.08 -0.02 -0.04 1.64 1.65 2nwmA20 LEU 57 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 2nwmA20 LEU 57 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2nwmA20 GLU 58 H -0.01 0.16 0.05 -0.55 8.60 8.25 2nwmA20 GLU 58 HA -0.00 0.24 0.53 -0.75 4.29 4.31 2nwmA20 GLU 58 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 2nwmA20 GLU 58 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 2nwmA20 GLU 58 HG2 -0.01 0.27 -0.34 -0.04 2.34 2.22 2nwmA20 GLU 58 HG3 -0.01 -0.03 -0.39 -0.04 2.34 1.86