============================================================================= 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 -9.341 -2.795 5.551 -99.200 -91.000 PHE 10 1.000 -3.775 4.888 8.140 -99.200 -91.000 TYR 27 0.840 0.930 -2.693 -10.213 -99.200 -91.000 HIS 29 0.900 10.823 -1.949 -5.536 -99.200 -91.000 TRP 36 1.040 3.748 2.484 7.881 -99.200 -91.000 TRP6 36 1.020 2.906 3.100 9.997 -99.200 -91.000 HIS 41 0.900 1.293 5.978 -6.454 -99.200 -91.000 HIS 42 0.900 0.879 5.157 -13.694 -99.200 -91.000 PHE 48 1.000 -0.602 1.007 1.140 -99.200 -91.000 TYR 52 0.840 -5.834 0.864 9.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA10 MET 0 HA 0.01 0.02 0.21 -0.75 4.52 4.00 2nwmA10 MET 0 HB2 0.10 -0.07 0.02 -0.04 2.15 2.16 2nwmA10 MET 0 HB3 0.18 0.01 -0.16 -0.04 2.03 2.02 2nwmA10 MET 0 HG2 0.11 0.05 0.01 -0.04 2.63 2.77 2nwmA10 MET 0 HG3 0.04 -0.01 0.04 -0.04 2.56 2.58 2nwmA10 MET 0 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.98 2nwmA10 LYS 1 H -0.01 0.12 0.07 -0.55 8.42 8.04 2nwmA10 LYS 1 HA -0.04 -0.12 0.47 -0.75 4.32 3.88 2nwmA10 LYS 1 HB2 -0.01 -0.03 -0.09 -0.04 1.87 1.70 2nwmA10 LYS 1 HB3 -0.01 0.32 0.13 -0.04 1.79 2.19 2nwmA10 LYS 1 HG2 -0.02 0.00 -0.20 -0.04 1.46 1.20 2nwmA10 LYS 1 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2nwmA10 LYS 1 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 2nwmA10 LYS 1 HD3 0.01 0.10 -0.08 -0.04 1.68 1.66 2nwmA10 LYS 1 HE2 0.01 -0.02 -0.17 -0.04 2.99 2.77 2nwmA10 LYS 1 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 2nwmA10 ALA 2 H -0.09 0.02 0.24 -0.55 8.40 8.01 2nwmA10 ALA 2 HA -0.20 0.31 1.06 -0.75 4.34 4.75 2nwmA10 ALA 2 HB3 -0.35 -0.04 -0.00 -0.04 1.41 0.98 2nwmA10 ALA 3 H -0.06 0.47 0.29 -0.55 8.40 8.56 2nwmA10 ALA 3 HA -0.01 0.07 0.91 -0.75 4.34 4.55 2nwmA10 ALA 3 HB3 0.06 0.03 -0.16 -0.04 1.41 1.30 2nwmA10 ARG 4 H -0.01 0.37 0.16 -0.55 8.46 8.43 2nwmA10 ARG 4 HA -0.04 0.14 0.88 -0.75 4.34 4.57 2nwmA10 ARG 4 HB2 -0.03 0.03 0.04 -0.04 1.90 1.90 2nwmA10 ARG 4 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.76 2nwmA10 ARG 4 HG2 -0.05 -0.00 -0.10 -0.04 1.67 1.48 2nwmA10 ARG 4 HG3 -0.04 0.04 -0.13 -0.04 1.67 1.50 2nwmA10 ARG 4 HD2 -0.03 -0.04 -0.10 -0.04 3.22 3.01 2nwmA10 ARG 4 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 2nwmA10 LEU 5 H -0.07 0.65 0.29 -0.55 8.37 8.70 2nwmA10 LEU 5 HA -0.06 -0.01 0.50 -0.75 4.35 4.03 2nwmA10 LEU 5 HB2 -0.16 0.29 0.17 -0.04 1.64 1.89 2nwmA10 LEU 5 HB3 -0.14 -0.11 -0.10 -0.04 1.64 1.25 2nwmA10 LEU 5 HG -0.52 -0.02 -0.11 -0.04 1.64 0.95 2nwmA10 LEU 5 HD13 -0.04 -0.05 0.02 -0.04 0.93 0.82 2nwmA10 LEU 5 HD23 -0.44 -0.01 -0.06 -0.04 0.89 0.34 2nwmA10 LYS 6 H -0.18 0.21 0.12 -0.55 8.42 8.02 2nwmA10 LYS 6 HA -0.27 -0.04 0.73 -0.75 4.32 3.99 2nwmA10 LYS 6 HB2 -0.43 0.00 0.15 -0.04 1.87 1.56 2nwmA10 LYS 6 HB3 -0.31 0.13 -0.24 -0.04 1.79 1.32 2nwmA10 LYS 6 HG2 -0.83 0.00 -0.12 -0.04 1.46 0.47 2nwmA10 LYS 6 HG3 -2.49 0.01 -0.18 -0.04 1.46 -1.25 2nwmA10 LYS 6 HD2 -0.26 0.02 -0.04 -0.04 1.69 1.37 2nwmA10 LYS 6 HD3 -0.15 0.02 -0.07 -0.04 1.68 1.44 2nwmA10 LYS 6 HE2 -0.19 0.01 -0.04 -0.04 2.99 2.73 2nwmA10 LYS 6 HE3 -0.36 -0.02 0.02 -0.04 2.99 2.58 2nwmA10 PHE 7 H -0.04 0.11 -0.06 -0.55 8.34 7.79 2nwmA10 PHE 7 HA 0.06 0.17 0.81 -0.75 4.62 4.91 2nwmA10 PHE 7 HB2 0.26 0.08 0.14 -0.04 3.15 3.58 2nwmA10 PHE 7 HB3 0.29 0.05 0.02 -0.04 3.06 3.37 2nwmA10 PHE 7 HD2 0.00 0.05 -0.23 -0.04 7.28 7.06 2nwmA10 PHE 7 HE2 -0.05 0.00 -0.16 -0.04 7.38 7.13 2nwmA10 PHE 7 HZ -0.06 0.01 -0.08 -0.04 7.32 7.15 2nwmA10 ASP 8 H 0.07 0.13 0.02 -0.55 8.40 8.07 2nwmA10 ASP 8 HA 0.04 0.08 0.50 -0.75 4.63 4.50 2nwmA10 ASP 8 HB2 0.01 0.11 0.08 -0.04 2.71 2.87 2nwmA10 ASP 8 HB3 0.01 -0.19 0.22 -0.04 2.70 2.70 2nwmA10 PHE 9 H 0.13 0.36 0.41 -0.55 8.34 8.68 2nwmA10 PHE 9 HA -0.10 0.12 0.97 -0.75 4.62 4.86 2nwmA10 PHE 9 HB2 -0.14 0.15 0.12 -0.04 3.15 3.23 2nwmA10 PHE 9 HB3 -0.08 -0.05 0.12 -0.04 3.06 3.01 2nwmA10 PHE 9 HD2 -0.74 0.00 -0.15 -0.04 7.28 6.35 2nwmA10 PHE 9 HE2 -0.49 -0.02 0.05 -0.04 7.38 6.87 2nwmA10 PHE 9 HZ -0.12 -0.04 0.05 -0.04 7.32 7.18 2nwmA10 GLN 10 H -0.72 0.15 0.17 -0.55 8.47 7.53 2nwmA10 GLN 10 HA 0.01 0.11 0.84 -0.75 4.36 4.57 2nwmA10 GLN 10 HB2 -0.06 0.08 -0.01 -0.04 2.15 2.12 2nwmA10 GLN 10 HB3 -0.11 0.01 -0.00 -0.04 2.02 1.87 2nwmA10 GLN 10 HG2 -0.49 -0.07 0.15 -0.04 2.40 1.96 2nwmA10 GLN 10 HG3 -0.15 0.04 -0.08 -0.04 2.39 2.16 2nwmA10 GLN 10 HE21 -0.61 -0.06 0.13 -0.04 6.97 6.38 2nwmA10 GLN 10 HE22 -0.24 0.03 0.04 -0.04 7.69 7.48 2nwmA10 ALA 11 H 0.09 0.11 0.09 -0.55 8.40 8.14 2nwmA10 ALA 11 HA 0.25 0.04 0.41 -0.75 4.34 4.29 2nwmA10 ALA 11 HB3 0.12 0.03 -0.24 -0.04 1.41 1.28 2nwmA10 GLN 12 H 0.19 0.06 0.18 -0.55 8.47 8.36 2nwmA10 GLN 12 HA 0.06 0.20 0.73 -0.75 4.36 4.60 2nwmA10 GLN 12 HB2 0.07 0.00 -0.00 -0.04 2.15 2.18 2nwmA10 GLN 12 HB3 0.12 0.05 0.05 -0.04 2.02 2.20 2nwmA10 GLN 12 HG2 0.31 0.06 0.14 -0.04 2.40 2.86 2nwmA10 GLN 12 HG3 0.11 -0.15 0.15 -0.04 2.39 2.46 2nwmA10 GLN 12 HE21 0.58 0.01 0.04 -0.04 6.97 7.56 2nwmA10 GLN 12 HE22 0.25 0.01 0.01 -0.04 7.69 7.92 2nwmA10 SER 13 H 0.07 -0.01 0.13 -0.55 8.46 8.11 2nwmA10 SER 13 HA 0.02 0.32 0.94 -0.75 4.49 5.02 2nwmA10 SER 13 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 2nwmA10 SER 13 HB3 -0.02 -0.12 0.04 -0.04 3.93 3.78 2nwmA10 PRO 14 HA 0.03 0.12 0.33 -0.51 4.44 4.41 2nwmA10 PRO 14 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2nwmA10 PRO 14 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 2nwmA10 PRO 14 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2nwmA10 PRO 14 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2nwmA10 PRO 14 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 2nwmA10 PRO 14 HD3 0.01 0.23 0.24 -0.04 3.65 4.08 2nwmA10 LYS 15 H 0.00 -0.03 -0.44 -0.55 8.42 7.39 2nwmA10 LYS 15 HA 0.01 0.11 0.47 -0.75 4.32 4.16 2nwmA10 LYS 15 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.80 2nwmA10 LYS 15 HB3 -0.04 -0.01 -0.09 -0.04 1.79 1.61 2nwmA10 LYS 15 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2nwmA10 LYS 15 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.41 2nwmA10 LYS 15 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 2nwmA10 LYS 15 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.52 2nwmA10 LYS 15 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2nwmA10 LYS 15 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2nwmA10 GLU 16 H 0.04 0.17 -0.25 -0.55 8.60 8.01 2nwmA10 GLU 16 HA 0.09 0.04 0.59 -0.75 4.29 4.25 2nwmA10 GLU 16 HB2 0.11 -0.05 0.17 -0.04 2.09 2.27 2nwmA10 GLU 16 HB3 0.19 0.07 0.12 -0.04 1.99 2.33 2nwmA10 GLU 16 HG2 0.12 0.03 -0.03 -0.04 2.34 2.42 2nwmA10 GLU 16 HG3 0.01 -0.08 0.01 -0.04 2.34 2.23 2nwmA10 LEU 17 H 0.19 0.48 0.29 -0.55 8.37 8.79 2nwmA10 LEU 17 HA 0.12 0.19 0.92 -0.75 4.35 4.83 2nwmA10 LEU 17 HB2 0.16 0.20 0.05 -0.04 1.64 2.02 2nwmA10 LEU 17 HB3 0.21 -0.12 0.06 -0.04 1.64 1.74 2nwmA10 LEU 17 HG 0.10 0.09 -0.23 -0.04 1.64 1.56 2nwmA10 LEU 17 HD13 0.18 0.04 0.02 -0.04 0.93 1.12 2nwmA10 LEU 17 HD23 0.05 -0.01 -0.24 -0.04 0.89 0.64 2nwmA10 THR 18 H 0.10 0.18 0.13 -0.55 8.28 8.13 2nwmA10 THR 18 HA 0.14 0.15 0.72 -0.75 4.39 4.65 2nwmA10 THR 18 HB 0.05 0.01 0.18 -0.04 4.32 4.52 2nwmA10 THR 18 HG23 0.04 0.07 0.04 -0.04 1.22 1.34 2nwmA10 LEU 19 H 0.07 0.32 0.26 -0.55 8.37 8.47 2nwmA10 LEU 19 HA -0.03 0.17 0.88 -0.75 4.35 4.63 2nwmA10 LEU 19 HB2 -0.09 0.03 -0.24 -0.04 1.64 1.30 2nwmA10 LEU 19 HB3 -0.22 -0.00 -0.05 -0.04 1.64 1.33 2nwmA10 LEU 19 HG -0.14 0.12 -0.10 -0.04 1.64 1.48 2nwmA10 LEU 19 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.79 2nwmA10 LEU 19 HD23 -0.36 0.01 -0.19 -0.04 0.89 0.31 2nwmA10 GLN 20 H -0.05 0.18 0.10 -0.55 8.47 8.16 2nwmA10 GLN 20 HA -0.01 0.10 0.94 -0.75 4.36 4.64 2nwmA10 GLN 20 HB2 -0.02 0.01 -0.06 -0.04 2.15 2.05 2nwmA10 GLN 20 HB3 -0.03 0.09 -0.08 -0.04 2.02 1.96 2nwmA10 GLN 20 HG2 -0.01 -0.22 0.15 -0.04 2.40 2.27 2nwmA10 GLN 20 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2nwmA10 GLN 20 HE21 -0.03 0.22 -0.15 -0.04 6.97 6.97 2nwmA10 GLN 20 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2nwmA10 LYS 21 H -0.02 0.09 0.07 -0.55 8.42 8.00 2nwmA10 LYS 21 HA -0.10 -0.10 0.01 -0.75 4.32 3.37 2nwmA10 LYS 21 HB2 -0.09 -0.13 -0.38 -0.04 1.87 1.23 2nwmA10 LYS 21 HB3 -0.05 0.02 0.05 -0.04 1.79 1.77 2nwmA10 LYS 21 HG2 -0.14 0.12 -0.13 -0.04 1.46 1.26 2nwmA10 LYS 21 HG3 -0.22 0.28 -0.01 -0.04 1.46 1.47 2nwmA10 LYS 21 HD2 -0.06 -0.05 -0.08 -0.04 1.69 1.45 2nwmA10 LYS 21 HD3 -0.08 0.03 -0.12 -0.04 1.68 1.46 2nwmA10 LYS 21 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2nwmA10 LYS 21 HE3 -0.12 0.09 0.02 -0.04 2.99 2.94 2nwmA10 GLY 22 H -0.12 0.71 0.13 -0.55 8.43 8.61 2nwmA10 GLY 22 HA2 -0.07 0.03 0.36 -0.51 4.01 3.82 2nwmA10 GLY 22 HA3 -0.06 0.12 0.74 -0.51 4.01 4.30 2nwmA10 ASP 23 H -0.08 0.23 -0.09 -0.55 8.40 7.92 2nwmA10 ASP 23 HA -0.03 0.12 0.73 -0.75 4.63 4.70 2nwmA10 ASP 23 HB2 -0.08 0.22 0.12 -0.04 2.71 2.93 2nwmA10 ASP 23 HB3 -0.06 0.00 -0.09 -0.04 2.70 2.51 2nwmA10 ILE 24 H 0.00 0.18 0.21 -0.55 8.25 8.09 2nwmA10 ILE 24 HA -0.01 0.25 1.13 -0.75 4.18 4.79 2nwmA10 ILE 24 HB -0.02 0.01 -0.00 -0.04 1.89 1.84 2nwmA10 ILE 24 HG12 0.04 0.03 0.02 -0.04 1.49 1.54 2nwmA10 ILE 24 HG13 0.05 -0.06 0.21 -0.04 1.21 1.37 2nwmA10 ILE 24 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2nwmA10 ILE 24 HD13 0.16 -0.00 -0.18 -0.04 0.88 0.82 2nwmA10 VAL 25 H 0.04 0.43 0.30 -0.55 8.24 8.47 2nwmA10 VAL 25 HA 0.25 0.17 0.84 -0.75 4.13 4.63 2nwmA10 VAL 25 HB 0.10 0.05 -0.19 -0.04 2.12 2.04 2nwmA10 VAL 25 HG13 0.29 -0.00 -0.15 -0.04 0.97 1.06 2nwmA10 VAL 25 HG23 0.26 0.02 -0.24 -0.04 0.95 0.96 2nwmA10 TYR 26 H 0.44 0.31 0.22 -0.55 8.29 8.72 2nwmA10 TYR 26 HA 0.07 0.16 0.96 -0.75 4.56 4.99 2nwmA10 TYR 26 HB2 0.09 0.09 0.29 -0.04 3.06 3.49 2nwmA10 TYR 26 HB3 0.05 0.11 0.02 -0.04 2.98 3.12 2nwmA10 TYR 26 HD2 0.06 -0.01 -0.07 -0.04 7.15 7.09 2nwmA10 TYR 26 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 2nwmA10 ILE 27 H 0.07 0.31 0.28 -0.55 8.25 8.36 2nwmA10 ILE 27 HA 0.10 -0.03 0.83 -0.75 4.18 4.32 2nwmA10 ILE 27 HB 0.04 0.07 0.06 -0.04 1.89 2.01 2nwmA10 ILE 27 HG12 0.04 -0.06 -0.12 -0.04 1.49 1.32 2nwmA10 ILE 27 HG13 0.06 -0.03 -0.15 -0.04 1.21 1.05 2nwmA10 ILE 27 HG23 0.02 -0.09 -0.05 -0.04 0.93 0.76 2nwmA10 ILE 27 HD13 0.08 0.01 -0.07 -0.04 0.88 0.86 2nwmA10 HIS 28 H 0.15 0.17 0.22 -0.55 8.41 8.40 2nwmA10 HIS 28 HA 0.05 0.23 0.80 -0.75 4.63 4.95 2nwmA10 HIS 28 HB2 0.04 0.02 0.02 -0.04 3.26 3.31 2nwmA10 HIS 28 HB3 0.02 -0.13 0.13 -0.04 3.20 3.19 2nwmA10 HIS 28 HD2 0.02 -0.02 -0.36 -0.04 6.97 6.56 2nwmA10 HIS 28 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2nwmA10 LYS 29 H 0.14 0.09 0.18 -0.55 8.42 8.27 2nwmA10 LYS 29 HA 0.11 0.24 0.92 -0.75 4.32 4.83 2nwmA10 LYS 29 HB2 0.04 -0.01 -0.00 -0.04 1.87 1.86 2nwmA10 LYS 29 HB3 0.08 0.05 -0.02 -0.04 1.79 1.86 2nwmA10 LYS 29 HG2 -0.03 0.03 0.02 -0.04 1.46 1.43 2nwmA10 LYS 29 HG3 0.02 -0.06 0.11 -0.04 1.46 1.49 2nwmA10 LYS 29 HD2 0.01 0.00 -0.13 -0.04 1.69 1.53 2nwmA10 LYS 29 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 2nwmA10 LYS 29 HE2 0.01 -0.10 -0.04 -0.04 2.99 2.83 2nwmA10 LYS 29 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2nwmA10 GLU 30 H 0.04 0.21 0.10 -0.55 8.60 8.41 2nwmA10 GLU 30 HA 0.01 0.12 0.96 -0.75 4.29 4.63 2nwmA10 GLU 30 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 2nwmA10 GLU 30 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 2nwmA10 GLU 30 HG2 0.01 0.02 -0.11 -0.04 2.34 2.23 2nwmA10 GLU 30 HG3 0.02 0.06 -0.45 -0.04 2.34 1.93 2nwmA10 VAL 31 H 0.02 0.21 0.08 -0.55 8.24 8.00 2nwmA10 VAL 31 HA 0.03 0.14 0.81 -0.75 4.13 4.36 2nwmA10 VAL 31 HB 0.08 -0.02 0.29 -0.04 2.12 2.43 2nwmA10 VAL 31 HG13 0.03 -0.01 0.03 -0.04 0.97 0.99 2nwmA10 VAL 31 HG23 0.04 -0.02 0.09 -0.04 0.95 1.01 2nwmA10 ASP 32 H 0.02 0.36 0.10 -0.55 8.40 8.33 2nwmA10 ASP 32 HA 0.01 0.08 0.27 -0.75 4.63 4.23 2nwmA10 ASP 32 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 2nwmA10 ASP 32 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2nwmA10 LYS 33 H 0.04 -0.02 -0.55 -0.55 8.42 7.33 2nwmA10 LYS 33 HA 0.04 0.07 0.32 -0.75 4.32 4.00 2nwmA10 LYS 33 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 2nwmA10 LYS 33 HB3 0.08 -0.05 0.02 -0.04 1.79 1.79 2nwmA10 LYS 33 HG2 0.05 0.00 -0.09 -0.04 1.46 1.39 2nwmA10 LYS 33 HG3 0.05 0.05 -0.01 -0.04 1.46 1.51 2nwmA10 LYS 33 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2nwmA10 LYS 33 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 2nwmA10 LYS 33 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2nwmA10 LYS 33 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2nwmA10 ASN 34 H 0.10 -0.02 -0.13 -0.55 8.53 7.94 2nwmA10 ASN 34 HA 0.03 0.06 0.21 -0.75 4.76 4.32 2nwmA10 ASN 34 HB2 0.15 -0.08 0.23 -0.04 2.88 3.14 2nwmA10 ASN 34 HB3 0.08 0.24 0.44 -0.04 2.79 3.50 2nwmA10 ASN 34 HD21 0.53 -0.00 -0.37 -0.04 7.03 7.15 2nwmA10 ASN 34 HD22 0.19 -0.01 -0.18 -0.04 7.74 7.71 2nwmA10 TRP 35 H 0.15 0.21 0.10 -0.55 7.97 7.88 2nwmA10 TRP 35 HA -0.05 -0.09 0.66 -0.75 4.62 4.39 2nwmA10 TRP 35 HB2 -0.03 -0.03 -0.34 -0.04 3.23 2.80 2nwmA10 TRP 35 HB3 -0.05 0.00 -0.02 -0.04 3.23 3.12 2nwmA10 TRP 35 HD1 -0.10 0.14 -0.22 -0.04 7.22 7.00 2nwmA10 TRP 35 HE1 -0.07 0.00 -0.18 -0.04 10.20 9.91 2nwmA10 TRP 35 HE3 -0.01 0.04 -0.08 -0.04 7.59 7.50 2nwmA10 TRP 35 HZ2 -0.03 -0.01 0.02 -0.04 7.44 7.39 2nwmA10 TRP 35 HZ3 0.01 0.01 0.02 -0.04 7.13 7.13 2nwmA10 TRP 35 HH2 0.04 0.01 0.02 -0.04 7.19 7.22 2nwmA10 LEU 36 H -0.17 0.13 0.18 -0.55 8.37 7.97 2nwmA10 LEU 36 HA -0.02 -0.04 0.75 -0.75 4.35 4.29 2nwmA10 LEU 36 HB2 -0.07 -0.06 0.04 -0.04 1.64 1.52 2nwmA10 LEU 36 HB3 -0.23 0.14 -0.02 -0.04 1.64 1.50 2nwmA10 LEU 36 HG -0.12 0.09 0.01 -0.04 1.64 1.58 2nwmA10 LEU 36 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2nwmA10 LEU 36 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.62 2nwmA10 GLU 37 H -0.05 0.28 0.29 -0.55 8.60 8.56 2nwmA10 GLU 37 HA -0.11 0.10 1.03 -0.75 4.29 4.55 2nwmA10 GLU 37 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.04 2nwmA10 GLU 37 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.12 2nwmA10 GLU 37 HG2 -0.01 0.14 -0.08 -0.04 2.34 2.35 2nwmA10 GLU 37 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.26 2nwmA10 GLY 38 H -0.13 0.30 0.26 -0.55 8.43 8.31 2nwmA10 GLY 38 HA2 0.05 0.07 1.01 -0.51 4.01 4.63 2nwmA10 GLY 38 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 2nwmA10 GLU 39 H 0.20 0.72 0.30 -0.55 8.60 9.27 2nwmA10 GLU 39 HA 0.24 0.18 0.94 -0.75 4.29 4.90 2nwmA10 GLU 39 HB2 0.18 -0.01 0.02 -0.04 2.09 2.24 2nwmA10 GLU 39 HB3 0.13 -0.10 -0.06 -0.04 1.99 1.92 2nwmA10 GLU 39 HG2 0.07 0.26 0.02 -0.04 2.34 2.65 2nwmA10 GLU 39 HG3 0.09 -0.07 -0.18 -0.04 2.34 2.14 2nwmA10 HIS 40 H 0.10 0.65 0.14 -0.55 8.41 8.75 2nwmA10 HIS 40 HA 0.10 0.09 0.85 -0.75 4.63 4.91 2nwmA10 HIS 40 HB2 0.14 0.03 0.02 -0.04 3.26 3.41 2nwmA10 HIS 40 HB3 0.16 0.02 -0.09 -0.04 3.20 3.25 2nwmA10 HIS 40 HD2 0.01 0.02 -0.07 -0.04 6.97 6.88 2nwmA10 HIS 40 HE1 0.09 0.14 -0.42 -0.04 7.75 7.51 2nwmA10 HIS 41 H 0.07 0.20 0.14 -0.55 8.41 8.28 2nwmA10 HIS 41 HA -0.06 0.06 0.35 -0.75 4.63 4.22 2nwmA10 HIS 41 HB2 -0.06 0.12 -0.22 -0.04 3.26 3.06 2nwmA10 HIS 41 HB3 -0.05 0.03 0.26 -0.04 3.20 3.40 2nwmA10 HIS 41 HD2 0.01 -0.06 0.01 -0.04 6.97 6.89 2nwmA10 HIS 41 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2nwmA10 GLY 42 H -0.02 0.05 -0.32 -0.55 8.43 7.59 2nwmA10 GLY 42 HA2 -0.01 -0.00 0.26 -0.51 4.01 3.74 2nwmA10 GLY 42 HA3 -0.02 0.14 0.54 -0.51 4.01 4.15 2nwmA10 ARG 43 H -0.17 0.49 -0.62 -0.55 8.46 7.61 2nwmA10 ARG 43 HA -0.09 0.10 0.61 -0.75 4.34 4.20 2nwmA10 ARG 43 HB2 -0.39 0.12 0.10 -0.04 1.90 1.69 2nwmA10 ARG 43 HB3 -0.98 -0.06 -0.05 -0.04 1.80 0.67 2nwmA10 ARG 43 HG2 -0.08 -0.01 0.08 -0.04 1.67 1.62 2nwmA10 ARG 43 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.54 2nwmA10 ARG 43 HD2 0.08 -0.01 0.02 -0.04 3.22 3.27 2nwmA10 ARG 43 HD3 0.02 0.13 -0.01 -0.04 3.22 3.31 2nwmA10 LEU 44 H -0.01 0.16 0.19 -0.55 8.37 8.16 2nwmA10 LEU 44 HA 0.08 0.14 0.90 -0.75 4.35 4.72 2nwmA10 LEU 44 HB2 0.02 -0.00 0.07 -0.04 1.64 1.68 2nwmA10 LEU 44 HB3 0.03 0.02 0.18 -0.04 1.64 1.83 2nwmA10 LEU 44 HG 0.06 0.01 -0.16 -0.04 1.64 1.51 2nwmA10 LEU 44 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2nwmA10 LEU 44 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 2nwmA10 GLY 45 H 0.15 0.83 0.32 -0.55 8.43 9.18 2nwmA10 GLY 45 HA2 0.19 0.13 0.73 -0.51 4.01 4.55 2nwmA10 GLY 45 HA3 0.25 -0.04 0.15 -0.51 4.01 3.86 2nwmA10 ILE 46 H 0.12 0.20 0.15 -0.55 8.25 8.17 2nwmA10 ILE 46 HA -0.23 0.04 1.10 -0.75 4.18 4.33 2nwmA10 ILE 46 HB 0.09 -0.03 0.08 -0.04 1.89 1.99 2nwmA10 ILE 46 HG12 -0.02 -0.14 0.01 -0.04 1.49 1.30 2nwmA10 ILE 46 HG13 0.03 0.03 -0.11 -0.04 1.21 1.13 2nwmA10 ILE 46 HG23 0.17 -0.01 -0.02 -0.04 0.93 1.03 2nwmA10 ILE 46 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.78 2nwmA10 PHE 47 H -0.49 0.49 0.23 -0.55 8.34 8.01 2nwmA10 PHE 47 HA 0.03 0.08 0.59 -0.75 4.62 4.56 2nwmA10 PHE 47 HB2 -0.23 0.06 0.02 -0.04 3.15 2.96 2nwmA10 PHE 47 HB3 -0.02 0.17 -0.05 -0.04 3.06 3.11 2nwmA10 PHE 47 HD2 -0.04 0.13 -0.50 -0.04 7.28 6.84 2nwmA10 PHE 47 HE2 0.01 -0.02 -0.25 -0.04 7.38 7.08 2nwmA10 PHE 47 HZ 0.02 -0.03 -0.21 -0.04 7.32 7.07 2nwmA10 PRO 48 HA -1.41 0.05 0.49 -0.51 4.44 3.06 2nwmA10 PRO 48 HB2 -0.40 -0.07 0.07 -0.04 2.28 1.85 2nwmA10 PRO 48 HB3 -0.83 0.08 0.14 -0.04 2.02 1.37 2nwmA10 PRO 48 HG2 -2.24 0.08 0.11 -0.04 2.03 -0.06 2nwmA10 PRO 48 HG3 -1.32 0.06 0.13 -0.04 2.03 0.86 2nwmA10 PRO 48 HD2 -0.92 0.16 0.19 -0.04 3.68 3.07 2nwmA10 PRO 48 HD3 -0.50 0.14 0.21 -0.04 3.65 3.46 2nwmA10 ALA 49 H -0.39 0.17 0.16 -0.55 8.40 7.79 2nwmA10 ALA 49 HA -0.02 0.15 0.36 -0.75 4.34 4.07 2nwmA10 ALA 49 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 2nwmA10 ASN 50 H -0.18 0.03 -0.21 -0.55 8.53 7.63 2nwmA10 ASN 50 HA -0.15 0.14 0.44 -0.75 4.76 4.44 2nwmA10 ASN 50 HB2 -0.14 -0.01 0.07 -0.04 2.88 2.77 2nwmA10 ASN 50 HB3 -0.16 -0.00 -0.02 -0.04 2.79 2.57 2nwmA10 ASN 50 HD21 -0.14 -0.01 0.05 -0.04 7.03 6.89 2nwmA10 ASN 50 HD22 -0.17 0.00 0.04 -0.04 7.74 7.57 2nwmA10 TYR 51 H 0.02 0.13 -0.62 -0.55 8.29 7.27 2nwmA10 TYR 51 HA -0.42 0.16 0.67 -0.75 4.56 4.22 2nwmA10 TYR 51 HB2 -0.24 0.04 0.08 -0.04 3.06 2.90 2nwmA10 TYR 51 HB3 0.05 0.05 0.20 -0.04 2.98 3.24 2nwmA10 TYR 51 HD2 -0.05 -0.06 -0.06 -0.04 7.15 6.94 2nwmA10 TYR 51 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 2nwmA10 VAL 52 H 0.02 0.40 -0.67 -0.55 8.24 7.44 2nwmA10 VAL 52 HA 0.19 -0.04 0.52 -0.75 4.13 4.05 2nwmA10 VAL 52 HB 0.23 0.10 -0.31 -0.04 2.12 2.10 2nwmA10 VAL 52 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.92 2nwmA10 VAL 52 HG23 0.19 -0.04 -0.27 -0.04 0.95 0.78 2nwmA10 GLU 53 H 0.09 0.22 -0.05 -0.55 8.60 8.31 2nwmA10 GLU 53 HA 0.07 0.18 0.95 -0.75 4.29 4.73 2nwmA10 GLU 53 HB2 0.08 -0.02 -0.02 -0.04 2.09 2.08 2nwmA10 GLU 53 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2nwmA10 GLU 53 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 2nwmA10 GLU 53 HG3 0.05 -0.02 -0.04 -0.04 2.34 2.29 2nwmA10 VAL 54 H 0.03 0.19 0.09 -0.55 8.24 7.99 2nwmA10 VAL 54 HA 0.02 0.02 0.53 -0.75 4.13 3.94 2nwmA10 VAL 54 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 2nwmA10 VAL 54 HG13 0.01 -0.00 0.09 -0.04 0.97 1.03 2nwmA10 VAL 54 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 2nwmA10 LEU 55 H -0.01 0.25 0.25 -0.55 8.37 8.31 2nwmA10 LEU 55 HA -0.01 0.05 0.46 -0.75 4.35 4.09 2nwmA10 LEU 55 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 2nwmA10 LEU 55 HB3 -0.01 0.19 -0.03 -0.04 1.64 1.76 2nwmA10 LEU 55 HG -0.02 -0.11 0.07 -0.04 1.64 1.54 2nwmA10 LEU 55 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2nwmA10 LEU 55 HD23 -0.01 0.01 -0.30 -0.04 0.89 0.55 2nwmA10 PRO 56 HA -0.08 -0.03 0.51 -0.51 4.44 4.33 2nwmA10 PRO 56 HB2 -0.03 0.06 0.09 -0.04 2.28 2.36 2nwmA10 PRO 56 HB3 -0.06 -0.12 0.25 -0.04 2.02 2.05 2nwmA10 PRO 56 HG2 -0.02 0.08 0.14 -0.04 2.03 2.19 2nwmA10 PRO 56 HG3 -0.04 -0.06 0.25 -0.04 2.03 2.14 2nwmA10 PRO 56 HD2 -0.02 0.12 0.18 -0.04 3.68 3.92 2nwmA10 PRO 56 HD3 -0.02 0.08 0.17 -0.04 3.65 3.84 2nwmA10 LEU 57 H -0.08 0.08 0.11 -0.55 8.37 7.93 2nwmA10 LEU 57 HA -0.02 0.24 0.84 -0.75 4.35 4.65 2nwmA10 LEU 57 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 2nwmA10 LEU 57 HB3 -0.02 0.01 0.17 -0.04 1.64 1.76 2nwmA10 LEU 57 HG -0.03 0.20 -0.31 -0.04 1.64 1.46 2nwmA10 LEU 57 HD13 -0.04 -0.05 -0.12 -0.04 0.93 0.67 2nwmA10 LEU 57 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2nwmA10 GLU 58 H -0.03 0.07 -0.16 -0.55 8.60 7.93 2nwmA10 GLU 58 HA 0.01 0.11 0.21 -0.75 4.29 3.87 2nwmA10 GLU 58 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 2nwmA10 GLU 58 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 2nwmA10 GLU 58 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 2nwmA10 GLU 58 HG3 0.05 -0.01 0.00 -0.04 2.34 2.34