============================================================================= 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 -7.655 -1.406 5.913 -99.200 -91.000 PHE 10 1.000 -6.383 5.512 9.651 -99.200 -91.000 TYR 27 0.840 0.389 -2.699 -10.266 -99.200 -91.000 HIS 29 0.900 10.642 -3.023 -5.801 -99.200 -91.000 TRP 36 1.040 3.633 2.393 9.292 -99.200 -91.000 TRP6 36 1.020 5.486 3.553 10.177 -99.200 -91.000 HIS 41 0.900 -0.760 3.324 -9.804 -99.200 -91.000 HIS 42 0.900 0.237 5.697 -13.312 -99.200 -91.000 PHE 48 1.000 -0.501 1.328 1.746 -99.200 -91.000 TYR 52 0.840 -4.983 1.070 8.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA19 MET 0 HA 0.02 -0.08 0.17 -0.75 4.52 3.88 2nwmA19 MET 0 HB2 0.00 0.02 0.08 -0.04 2.15 2.22 2nwmA19 MET 0 HB3 0.02 -0.00 0.19 -0.04 2.03 2.19 2nwmA19 MET 0 HG2 0.01 -0.06 0.02 -0.04 2.63 2.57 2nwmA19 MET 0 HG3 -0.01 -0.04 -0.01 -0.04 2.56 2.46 2nwmA19 MET 0 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 2nwmA19 LYS 1 H 0.08 0.24 0.05 -0.55 8.42 8.24 2nwmA19 LYS 1 HA 0.07 0.06 0.86 -0.75 4.32 4.55 2nwmA19 LYS 1 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 2nwmA19 LYS 1 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 2nwmA19 LYS 1 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 2nwmA19 LYS 1 HG3 0.03 0.24 -0.14 -0.04 1.46 1.55 2nwmA19 LYS 1 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.58 2nwmA19 LYS 1 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2nwmA19 LYS 1 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2nwmA19 LYS 1 HE3 0.01 0.06 -0.12 -0.04 2.99 2.90 2nwmA19 ALA 2 H 0.11 0.02 0.21 -0.55 8.40 8.19 2nwmA19 ALA 2 HA 0.15 0.18 0.99 -0.75 4.34 4.91 2nwmA19 ALA 2 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 2nwmA19 ALA 3 H 0.01 0.47 0.33 -0.55 8.40 8.67 2nwmA19 ALA 3 HA 0.04 0.09 0.93 -0.75 4.34 4.66 2nwmA19 ALA 3 HB3 0.08 0.03 -0.13 -0.04 1.41 1.35 2nwmA19 ARG 4 H 0.04 0.54 0.24 -0.55 8.46 8.73 2nwmA19 ARG 4 HA -0.01 0.14 0.95 -0.75 4.34 4.67 2nwmA19 ARG 4 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 2nwmA19 ARG 4 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 2nwmA19 ARG 4 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.67 2nwmA19 ARG 4 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2nwmA19 ARG 4 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2nwmA19 ARG 4 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2nwmA19 LEU 5 H -0.01 0.54 0.30 -0.55 8.37 8.66 2nwmA19 LEU 5 HA 0.08 0.04 0.52 -0.75 4.35 4.24 2nwmA19 LEU 5 HB2 -0.06 0.30 0.19 -0.04 1.64 2.03 2nwmA19 LEU 5 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 2nwmA19 LEU 5 HG -0.06 -0.03 -0.07 -0.04 1.64 1.44 2nwmA19 LEU 5 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.54 2nwmA19 LEU 5 HD23 -0.43 0.02 0.00 -0.04 0.89 0.44 2nwmA19 LYS 6 H 0.27 0.22 0.06 -0.55 8.42 8.41 2nwmA19 LYS 6 HA -0.05 -0.06 0.42 -0.75 4.32 3.88 2nwmA19 LYS 6 HB2 0.02 0.05 -0.28 -0.04 1.87 1.62 2nwmA19 LYS 6 HB3 -0.29 0.00 0.15 -0.04 1.79 1.61 2nwmA19 LYS 6 HG2 -0.10 -0.05 0.07 -0.04 1.46 1.34 2nwmA19 LYS 6 HG3 -0.04 0.11 0.26 -0.04 1.46 1.75 2nwmA19 LYS 6 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.56 2nwmA19 LYS 6 HD3 -0.00 0.02 -0.16 -0.04 1.68 1.50 2nwmA19 LYS 6 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 2nwmA19 LYS 6 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2nwmA19 PHE 7 H 0.17 0.13 -0.14 -0.55 8.34 7.95 2nwmA19 PHE 7 HA -0.04 0.19 0.87 -0.75 4.62 4.88 2nwmA19 PHE 7 HB2 0.05 0.09 0.18 -0.04 3.15 3.43 2nwmA19 PHE 7 HB3 0.05 -0.00 0.04 -0.04 3.06 3.11 2nwmA19 PHE 7 HD2 -0.53 -0.17 -0.23 -0.04 7.28 6.30 2nwmA19 PHE 7 HE2 -0.29 -0.01 -0.19 -0.04 7.38 6.85 2nwmA19 PHE 7 HZ -0.14 0.03 -0.03 -0.04 7.32 7.14 2nwmA19 ASP 8 H 0.05 0.17 -0.01 -0.55 8.40 8.05 2nwmA19 ASP 8 HA 0.08 0.38 0.70 -0.75 4.63 5.03 2nwmA19 ASP 8 HB2 0.04 0.05 0.16 -0.04 2.71 2.91 2nwmA19 ASP 8 HB3 0.02 -0.14 0.17 -0.04 2.70 2.71 2nwmA19 PHE 9 H 0.28 0.84 0.37 -0.55 8.34 9.29 2nwmA19 PHE 9 HA 0.09 0.11 0.89 -0.75 4.62 4.95 2nwmA19 PHE 9 HB2 0.31 0.02 0.01 -0.04 3.15 3.46 2nwmA19 PHE 9 HB3 0.06 0.01 -0.05 -0.04 3.06 3.04 2nwmA19 PHE 9 HD2 0.08 0.01 -0.12 -0.04 7.28 7.21 2nwmA19 PHE 9 HE2 0.11 -0.01 -0.00 -0.04 7.38 7.43 2nwmA19 PHE 9 HZ 0.17 -0.01 0.00 -0.04 7.32 7.44 2nwmA19 GLN 10 H -0.30 0.13 0.15 -0.55 8.47 7.91 2nwmA19 GLN 10 HA -0.03 0.08 0.71 -0.75 4.36 4.37 2nwmA19 GLN 10 HB2 -0.10 0.01 0.04 -0.04 2.15 2.06 2nwmA19 GLN 10 HB3 -0.14 -0.02 0.03 -0.04 2.02 1.85 2nwmA19 GLN 10 HG2 -0.06 0.08 -0.12 -0.04 2.40 2.26 2nwmA19 GLN 10 HG3 -0.04 -0.05 0.07 -0.04 2.39 2.32 2nwmA19 GLN 10 HE21 -0.04 0.05 -0.03 -0.04 6.97 6.91 2nwmA19 GLN 10 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 2nwmA19 ALA 11 H -0.03 0.11 0.07 -0.55 8.40 8.01 2nwmA19 ALA 11 HA -0.05 0.05 0.57 -0.75 4.34 4.16 2nwmA19 ALA 11 HB3 -0.04 0.06 -0.28 -0.04 1.41 1.11 2nwmA19 GLN 12 H -0.09 0.04 0.18 -0.55 8.47 8.05 2nwmA19 GLN 12 HA -0.05 0.21 0.74 -0.75 4.36 4.50 2nwmA19 GLN 12 HB2 -0.05 0.01 -0.01 -0.04 2.15 2.06 2nwmA19 GLN 12 HB3 -0.05 0.04 0.02 -0.04 2.02 2.00 2nwmA19 GLN 12 HG2 -0.06 0.07 0.09 -0.04 2.40 2.46 2nwmA19 GLN 12 HG3 -0.10 -0.21 0.19 -0.04 2.39 2.23 2nwmA19 GLN 12 HE21 -0.11 -0.07 0.02 -0.04 6.97 6.77 2nwmA19 GLN 12 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 2nwmA19 SER 13 H -0.12 -0.06 0.12 -0.55 8.46 7.85 2nwmA19 SER 13 HA -0.06 0.21 0.62 -0.75 4.49 4.51 2nwmA19 SER 13 HB2 -0.15 0.03 0.12 -0.04 3.95 3.92 2nwmA19 SER 13 HB3 -0.17 -0.11 0.12 -0.04 3.93 3.73 2nwmA19 PRO 14 HA -0.03 0.14 0.35 -0.51 4.44 4.40 2nwmA19 PRO 14 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 2nwmA19 PRO 14 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2nwmA19 PRO 14 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 2nwmA19 PRO 14 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2nwmA19 PRO 14 HD2 -0.04 0.02 0.27 -0.04 3.68 3.88 2nwmA19 PRO 14 HD3 -0.03 0.23 0.23 -0.04 3.65 4.04 2nwmA19 LYS 15 H -0.05 -0.03 -0.28 -0.55 8.42 7.50 2nwmA19 LYS 15 HA -0.02 0.16 0.57 -0.75 4.32 4.28 2nwmA19 LYS 15 HB2 -0.04 -0.06 0.07 -0.04 1.87 1.79 2nwmA19 LYS 15 HB3 -0.06 -0.02 -0.09 -0.04 1.79 1.58 2nwmA19 LYS 15 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 2nwmA19 LYS 15 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 2nwmA19 LYS 15 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2nwmA19 LYS 15 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2nwmA19 LYS 15 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2nwmA19 LYS 15 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2nwmA19 GLU 16 H -0.10 -0.07 -0.32 -0.55 8.60 7.57 2nwmA19 GLU 16 HA -0.09 -0.00 0.51 -0.75 4.29 3.95 2nwmA19 GLU 16 HB2 -0.13 0.06 0.12 -0.04 2.09 2.10 2nwmA19 GLU 16 HB3 -0.10 0.03 0.07 -0.04 1.99 1.95 2nwmA19 GLU 16 HG2 -0.36 0.16 0.06 -0.04 2.34 2.16 2nwmA19 GLU 16 HG3 -0.34 -0.08 0.04 -0.04 2.34 1.91 2nwmA19 LEU 17 H 0.04 0.34 0.26 -0.55 8.37 8.46 2nwmA19 LEU 17 HA 0.01 0.21 0.90 -0.75 4.35 4.72 2nwmA19 LEU 17 HB2 0.07 0.11 -0.00 -0.04 1.64 1.77 2nwmA19 LEU 17 HB3 0.15 -0.06 -0.05 -0.04 1.64 1.63 2nwmA19 LEU 17 HG 0.03 0.09 -0.15 -0.04 1.64 1.56 2nwmA19 LEU 17 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 2nwmA19 LEU 17 HD23 0.08 -0.01 -0.24 -0.04 0.89 0.68 2nwmA19 THR 18 H 0.00 0.18 0.13 -0.55 8.28 8.04 2nwmA19 THR 18 HA 0.01 0.22 0.78 -0.75 4.39 4.64 2nwmA19 THR 18 HB -0.01 0.00 0.18 -0.04 4.32 4.45 2nwmA19 THR 18 HG23 -0.01 0.07 -0.16 -0.04 1.22 1.08 2nwmA19 LEU 19 H -0.03 0.35 0.32 -0.55 8.37 8.47 2nwmA19 LEU 19 HA -0.07 0.15 0.89 -0.75 4.35 4.56 2nwmA19 LEU 19 HB2 -0.30 0.06 0.08 -0.04 1.64 1.45 2nwmA19 LEU 19 HB3 -0.21 -0.05 -0.02 -0.04 1.64 1.32 2nwmA19 LEU 19 HG -0.72 -0.02 -0.16 -0.04 1.64 0.70 2nwmA19 LEU 19 HD13 -0.08 0.01 -0.17 -0.04 0.93 0.64 2nwmA19 LEU 19 HD23 -0.11 -0.01 -0.48 -0.04 0.89 0.25 2nwmA19 GLN 20 H -0.06 0.19 0.09 -0.55 8.47 8.15 2nwmA19 GLN 20 HA 0.01 0.13 0.68 -0.75 4.36 4.43 2nwmA19 GLN 20 HB2 -0.02 0.02 -0.18 -0.04 2.15 1.93 2nwmA19 GLN 20 HB3 -0.02 0.10 -0.12 -0.04 2.02 1.93 2nwmA19 GLN 20 HG2 -0.00 -0.14 0.12 -0.04 2.40 2.34 2nwmA19 GLN 20 HG3 -0.00 0.04 -0.04 -0.04 2.39 2.35 2nwmA19 GLN 20 HE21 -0.02 -0.22 0.08 -0.04 6.97 6.77 2nwmA19 GLN 20 HE22 -0.02 0.05 0.02 -0.04 7.69 7.69 2nwmA19 LYS 21 H -0.02 0.13 0.00 -0.55 8.42 7.97 2nwmA19 LYS 21 HA -0.04 0.05 0.25 -0.75 4.32 3.83 2nwmA19 LYS 21 HB2 -0.04 0.01 0.09 -0.04 1.87 1.88 2nwmA19 LYS 21 HB3 -0.05 0.09 0.01 -0.04 1.79 1.80 2nwmA19 LYS 21 HG2 -0.12 0.07 -0.02 -0.04 1.46 1.35 2nwmA19 LYS 21 HG3 -0.07 -0.17 -0.16 -0.04 1.46 1.02 2nwmA19 LYS 21 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 2nwmA19 LYS 21 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 2nwmA19 LYS 21 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.86 2nwmA19 LYS 21 HE3 -0.10 0.01 0.02 -0.04 2.99 2.88 2nwmA19 GLY 22 H -0.03 0.43 0.19 -0.55 8.43 8.47 2nwmA19 GLY 22 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2nwmA19 GLY 22 HA3 -0.03 0.15 0.72 -0.51 4.01 4.35 2nwmA19 ASP 23 H -0.05 0.26 -0.13 -0.55 8.40 7.93 2nwmA19 ASP 23 HA -0.09 0.10 0.61 -0.75 4.63 4.49 2nwmA19 ASP 23 HB2 -0.07 0.12 0.06 -0.04 2.71 2.78 2nwmA19 ASP 23 HB3 -0.10 -0.07 -0.01 -0.04 2.70 2.48 2nwmA19 ILE 24 H -0.16 0.19 0.19 -0.55 8.25 7.92 2nwmA19 ILE 24 HA -0.12 0.22 1.07 -0.75 4.18 4.60 2nwmA19 ILE 24 HB -0.16 -0.03 0.14 -0.04 1.89 1.79 2nwmA19 ILE 24 HG12 -0.08 0.07 -0.12 -0.04 1.49 1.32 2nwmA19 ILE 24 HG13 -0.05 -0.01 -0.03 -0.04 1.21 1.08 2nwmA19 ILE 24 HG23 -0.22 0.01 -0.09 -0.04 0.93 0.59 2nwmA19 ILE 24 HD13 -0.05 0.03 -0.17 -0.04 0.88 0.65 2nwmA19 VAL 25 H -0.13 0.42 0.27 -0.55 8.24 8.26 2nwmA19 VAL 25 HA -0.11 0.17 0.88 -0.75 4.13 4.32 2nwmA19 VAL 25 HB 0.11 0.03 -0.12 -0.04 2.12 2.09 2nwmA19 VAL 25 HG13 -0.04 -0.01 -0.38 -0.04 0.97 0.49 2nwmA19 VAL 25 HG23 0.16 -0.00 -0.13 -0.04 0.95 0.94 2nwmA19 TYR 26 H 0.13 0.33 0.21 -0.55 8.29 8.41 2nwmA19 TYR 26 HA 0.08 0.11 1.01 -0.75 4.56 5.00 2nwmA19 TYR 26 HB2 0.05 0.05 0.24 -0.04 3.06 3.37 2nwmA19 TYR 26 HB3 0.06 0.07 0.02 -0.04 2.98 3.08 2nwmA19 TYR 26 HD2 0.03 -0.00 0.01 -0.04 7.15 7.15 2nwmA19 TYR 26 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 2nwmA19 ILE 27 H 0.15 0.28 0.25 -0.55 8.25 8.38 2nwmA19 ILE 27 HA 0.10 -0.03 0.76 -0.75 4.18 4.25 2nwmA19 ILE 27 HB 0.06 0.04 -0.02 -0.04 1.89 1.93 2nwmA19 ILE 27 HG12 0.08 0.03 0.04 -0.04 1.49 1.61 2nwmA19 ILE 27 HG13 0.05 -0.02 -0.13 -0.04 1.21 1.07 2nwmA19 ILE 27 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2nwmA19 ILE 27 HD13 0.10 -0.02 -0.31 -0.04 0.88 0.60 2nwmA19 HIS 28 H 0.15 0.18 0.33 -0.55 8.41 8.53 2nwmA19 HIS 28 HA 0.03 0.15 0.66 -0.75 4.63 4.71 2nwmA19 HIS 28 HB2 0.03 -0.01 0.08 -0.04 3.26 3.32 2nwmA19 HIS 28 HB3 0.02 -0.04 0.11 -0.04 3.20 3.24 2nwmA19 HIS 28 HD2 0.01 -0.02 -0.08 -0.04 6.97 6.83 2nwmA19 HIS 28 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2nwmA19 LYS 29 H 0.06 0.26 0.20 -0.55 8.42 8.38 2nwmA19 LYS 29 HA -0.10 0.21 0.87 -0.75 4.32 4.55 2nwmA19 LYS 29 HB2 -0.04 -0.00 -0.07 -0.04 1.87 1.72 2nwmA19 LYS 29 HB3 -0.11 0.08 -0.04 -0.04 1.79 1.67 2nwmA19 LYS 29 HG2 0.08 0.01 -0.07 -0.04 1.46 1.44 2nwmA19 LYS 29 HG3 0.04 -0.00 0.13 -0.04 1.46 1.59 2nwmA19 LYS 29 HD2 0.01 0.03 -0.07 -0.04 1.69 1.63 2nwmA19 LYS 29 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 2nwmA19 LYS 29 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 2nwmA19 LYS 29 HE3 -0.01 -0.02 -0.30 -0.04 2.99 2.63 2nwmA19 GLU 30 H -0.04 0.22 0.10 -0.55 8.60 8.32 2nwmA19 GLU 30 HA -0.03 0.09 0.89 -0.75 4.29 4.49 2nwmA19 GLU 30 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.16 2nwmA19 GLU 30 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 2nwmA19 GLU 30 HG2 -0.01 0.04 -0.26 -0.04 2.34 2.07 2nwmA19 GLU 30 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.26 2nwmA19 VAL 31 H -0.04 0.14 0.10 -0.55 8.24 7.89 2nwmA19 VAL 31 HA -0.04 0.12 0.80 -0.75 4.13 4.25 2nwmA19 VAL 31 HB -0.03 0.12 -0.07 -0.04 2.12 2.10 2nwmA19 VAL 31 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2nwmA19 VAL 31 HG23 -0.00 -0.06 0.05 -0.04 0.95 0.90 2nwmA19 ASP 32 H -0.04 0.30 0.03 -0.55 8.40 8.14 2nwmA19 ASP 32 HA -0.05 0.12 0.42 -0.75 4.63 4.37 2nwmA19 ASP 32 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 2nwmA19 ASP 32 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.61 2nwmA19 LYS 33 H -0.07 0.04 -0.11 -0.55 8.42 7.73 2nwmA19 LYS 33 HA -0.09 0.08 0.35 -0.75 4.32 3.90 2nwmA19 LYS 33 HB2 -0.10 0.03 0.02 -0.04 1.87 1.77 2nwmA19 LYS 33 HB3 -0.07 0.00 0.08 -0.04 1.79 1.76 2nwmA19 LYS 33 HG2 -0.09 -0.08 -0.14 -0.04 1.46 1.11 2nwmA19 LYS 33 HG3 -0.08 0.03 -0.09 -0.04 1.46 1.29 2nwmA19 LYS 33 HD2 -0.05 0.04 0.03 -0.04 1.69 1.67 2nwmA19 LYS 33 HD3 -0.05 -0.11 0.06 -0.04 1.68 1.53 2nwmA19 LYS 33 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2nwmA19 LYS 33 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.89 2nwmA19 ASN 34 H -0.14 0.14 -0.89 -0.55 8.53 7.09 2nwmA19 ASN 34 HA -0.44 0.11 0.46 -0.75 4.76 4.14 2nwmA19 ASN 34 HB2 -1.12 -0.13 0.16 -0.04 2.88 1.75 2nwmA19 ASN 34 HB3 -0.46 0.13 -0.20 -0.04 2.79 2.23 2nwmA19 ASN 34 HD21 -0.10 -0.12 0.03 -0.04 7.03 6.81 2nwmA19 ASN 34 HD22 0.09 0.04 -0.04 -0.04 7.74 7.78 2nwmA19 TRP 35 H -0.63 0.08 0.06 -0.55 7.97 6.94 2nwmA19 TRP 35 HA -0.10 -0.13 0.39 -0.75 4.62 4.04 2nwmA19 TRP 35 HB2 -0.08 0.00 -0.08 -0.04 3.23 3.04 2nwmA19 TRP 35 HB3 -0.11 -0.01 -0.32 -0.04 3.23 2.76 2nwmA19 TRP 35 HD1 -0.10 -0.04 -0.06 -0.04 7.22 6.97 2nwmA19 TRP 35 HE1 -0.06 0.03 0.00 -0.04 10.20 10.13 2nwmA19 TRP 35 HE3 -0.04 0.01 -0.03 -0.04 7.59 7.49 2nwmA19 TRP 35 HZ2 -0.02 0.02 0.00 -0.04 7.44 7.41 2nwmA19 TRP 35 HZ3 -0.02 0.01 -0.02 -0.04 7.13 7.06 2nwmA19 TRP 35 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 2nwmA19 LEU 36 H -0.03 0.60 0.35 -0.55 8.37 8.75 2nwmA19 LEU 36 HA -0.06 -0.15 0.62 -0.75 4.35 4.01 2nwmA19 LEU 36 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.59 2nwmA19 LEU 36 HB3 -0.39 0.06 0.04 -0.04 1.64 1.31 2nwmA19 LEU 36 HG -0.12 0.10 -0.02 -0.04 1.64 1.56 2nwmA19 LEU 36 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 2nwmA19 LEU 36 HD23 -0.11 0.00 -0.21 -0.04 0.89 0.53 2nwmA19 GLU 37 H -0.07 0.23 0.30 -0.55 8.60 8.52 2nwmA19 GLU 37 HA -0.10 0.16 0.96 -0.75 4.29 4.56 2nwmA19 GLU 37 HB2 0.01 0.01 0.00 -0.04 2.09 2.06 2nwmA19 GLU 37 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 2nwmA19 GLU 37 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.14 2nwmA19 GLU 37 HG3 0.01 0.04 -0.03 -0.04 2.34 2.31 2nwmA19 GLY 38 H -0.07 0.44 0.21 -0.55 8.43 8.47 2nwmA19 GLY 38 HA2 0.07 -0.06 0.92 -0.51 4.01 4.43 2nwmA19 GLY 38 HA3 0.04 0.05 0.23 -0.51 4.01 3.82 2nwmA19 GLU 39 H 0.12 0.55 0.32 -0.55 8.60 9.04 2nwmA19 GLU 39 HA 0.11 0.22 0.94 -0.75 4.29 4.80 2nwmA19 GLU 39 HB2 0.06 -0.08 -0.24 -0.04 2.09 1.78 2nwmA19 GLU 39 HB3 0.05 0.00 -0.15 -0.04 1.99 1.86 2nwmA19 GLU 39 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 2nwmA19 GLU 39 HG3 0.05 -0.09 -0.21 -0.04 2.34 2.04 2nwmA19 HIS 40 H 0.14 1.00 0.29 -0.55 8.41 9.29 2nwmA19 HIS 40 HA 0.07 0.05 0.80 -0.75 4.63 4.79 2nwmA19 HIS 40 HB2 0.00 -0.02 -0.13 -0.04 3.26 3.08 2nwmA19 HIS 40 HB3 0.00 0.04 0.09 -0.04 3.20 3.29 2nwmA19 HIS 40 HD2 -0.14 -0.11 0.16 -0.04 6.97 6.83 2nwmA19 HIS 40 HE1 -0.48 -0.01 0.01 -0.04 7.75 7.23 2nwmA19 HIS 41 H -0.26 0.19 0.16 -0.55 8.41 7.95 2nwmA19 HIS 41 HA -0.08 0.05 0.36 -0.75 4.63 4.20 2nwmA19 HIS 41 HB2 0.11 0.15 -0.23 -0.04 3.26 3.25 2nwmA19 HIS 41 HB3 0.02 0.03 0.29 -0.04 3.20 3.50 2nwmA19 HIS 41 HD2 -0.11 -0.01 0.09 -0.04 6.97 6.89 2nwmA19 HIS 41 HE1 0.12 0.02 0.01 -0.04 7.75 7.86 2nwmA19 GLY 42 H 0.05 0.04 -0.28 -0.55 8.43 7.69 2nwmA19 GLY 42 HA2 0.02 -0.01 0.24 -0.51 4.01 3.76 2nwmA19 GLY 42 HA3 0.04 0.17 0.55 -0.51 4.01 4.26 2nwmA19 ARG 43 H 0.10 0.43 -0.68 -0.55 8.46 7.76 2nwmA19 ARG 43 HA 0.05 0.13 0.77 -0.75 4.34 4.54 2nwmA19 ARG 43 HB2 0.12 0.18 0.13 -0.04 1.90 2.29 2nwmA19 ARG 43 HB3 0.09 -0.04 -0.02 -0.04 1.80 1.79 2nwmA19 ARG 43 HG2 0.05 0.00 0.01 -0.04 1.67 1.70 2nwmA19 ARG 43 HG3 0.07 -0.01 0.01 -0.04 1.67 1.69 2nwmA19 ARG 43 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.14 2nwmA19 ARG 43 HD3 0.04 0.06 0.02 -0.04 3.22 3.31 2nwmA19 LEU 44 H 0.04 0.21 0.20 -0.55 8.37 8.28 2nwmA19 LEU 44 HA 0.06 0.10 1.04 -0.75 4.35 4.80 2nwmA19 LEU 44 HB2 0.03 0.02 0.02 -0.04 1.64 1.67 2nwmA19 LEU 44 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2nwmA19 LEU 44 HG 0.02 0.10 -0.07 -0.04 1.64 1.65 2nwmA19 LEU 44 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2nwmA19 LEU 44 HD23 0.02 0.01 0.15 -0.04 0.89 1.02 2nwmA19 GLY 45 H 0.08 0.80 0.37 -0.55 8.43 9.12 2nwmA19 GLY 45 HA2 0.07 0.24 0.84 -0.51 4.01 4.65 2nwmA19 GLY 45 HA3 0.15 -0.03 0.20 -0.51 4.01 3.83 2nwmA19 ILE 46 H 0.02 0.20 0.20 -0.55 8.25 8.13 2nwmA19 ILE 46 HA -0.31 0.31 1.09 -0.75 4.18 4.53 2nwmA19 ILE 46 HB -0.10 -0.08 0.00 -0.04 1.89 1.67 2nwmA19 ILE 46 HG12 -0.05 -0.06 -0.06 -0.04 1.49 1.28 2nwmA19 ILE 46 HG13 -0.02 0.04 -0.19 -0.04 1.21 0.99 2nwmA19 ILE 46 HG23 0.04 -0.05 -0.22 -0.04 0.93 0.66 2nwmA19 ILE 46 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 2nwmA19 PHE 47 H -0.50 0.53 0.25 -0.55 8.34 8.06 2nwmA19 PHE 47 HA -0.16 0.08 0.57 -0.75 4.62 4.36 2nwmA19 PHE 47 HB2 -0.06 0.05 0.02 -0.04 3.15 3.12 2nwmA19 PHE 47 HB3 -0.05 0.14 0.05 -0.04 3.06 3.15 2nwmA19 PHE 47 HD2 -0.01 0.08 -0.52 -0.04 7.28 6.79 2nwmA19 PHE 47 HE2 0.02 -0.00 -0.25 -0.04 7.38 7.10 2nwmA19 PHE 47 HZ 0.02 -0.05 -0.20 -0.04 7.32 7.05 2nwmA19 PRO 48 HA 0.26 0.04 0.40 -0.51 4.44 4.63 2nwmA19 PRO 48 HB2 0.02 -0.07 -0.02 -0.04 2.28 2.17 2nwmA19 PRO 48 HB3 0.14 0.08 0.09 -0.04 2.02 2.28 2nwmA19 PRO 48 HG2 -0.90 0.04 0.08 -0.04 2.03 1.21 2nwmA19 PRO 48 HG3 -0.56 0.09 0.07 -0.04 2.03 1.59 2nwmA19 PRO 48 HD2 -0.05 0.18 0.24 -0.04 3.68 4.01 2nwmA19 PRO 48 HD3 0.07 0.13 0.17 -0.04 3.65 3.98 2nwmA19 ALA 49 H 0.02 0.36 0.23 -0.55 8.40 8.46 2nwmA19 ALA 49 HA 0.03 0.06 0.36 -0.75 4.34 4.03 2nwmA19 ALA 49 HB3 -0.02 0.08 0.09 -0.04 1.41 1.53 2nwmA19 ASN 50 H 0.04 -0.00 -0.52 -0.55 8.53 7.51 2nwmA19 ASN 50 HA -0.02 0.16 0.51 -0.75 4.76 4.66 2nwmA19 ASN 50 HB2 0.11 -0.06 0.00 -0.04 2.88 2.89 2nwmA19 ASN 50 HB3 0.03 0.03 0.07 -0.04 2.79 2.88 2nwmA19 ASN 50 HD21 0.01 0.03 0.07 -0.04 7.03 7.11 2nwmA19 ASN 50 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2nwmA19 TYR 51 H 0.00 0.60 -0.53 -0.55 8.29 7.80 2nwmA19 TYR 51 HA -3.06 0.18 0.79 -0.75 4.56 1.72 2nwmA19 TYR 51 HB2 -0.22 0.14 0.07 -0.04 3.06 3.00 2nwmA19 TYR 51 HB3 -0.54 -0.06 0.19 -0.04 2.98 2.52 2nwmA19 TYR 51 HD2 -0.26 -0.11 -0.25 -0.04 7.15 6.49 2nwmA19 TYR 51 HE2 -1.23 -0.01 -0.06 -0.04 6.85 5.50 2nwmA19 VAL 52 H -0.21 0.36 -0.36 -0.55 8.24 7.49 2nwmA19 VAL 52 HA 0.15 0.03 0.51 -0.75 4.13 4.07 2nwmA19 VAL 52 HB 0.38 0.06 -0.32 -0.04 2.12 2.20 2nwmA19 VAL 52 HG13 0.11 0.06 -0.15 -0.04 0.97 0.94 2nwmA19 VAL 52 HG23 0.19 -0.01 -0.25 -0.04 0.95 0.83 2nwmA19 GLU 53 H 0.12 0.33 0.03 -0.55 8.60 8.53 2nwmA19 GLU 53 HA 0.08 0.17 0.97 -0.75 4.29 4.75 2nwmA19 GLU 53 HB2 0.11 0.02 -0.03 -0.04 2.09 2.14 2nwmA19 GLU 53 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 2nwmA19 GLU 53 HG2 0.05 0.04 -0.00 -0.04 2.34 2.39 2nwmA19 GLU 53 HG3 0.07 0.01 -0.01 -0.04 2.34 2.37 2nwmA19 VAL 54 H 0.05 0.19 0.10 -0.55 8.24 8.03 2nwmA19 VAL 54 HA 0.05 0.02 0.56 -0.75 4.13 4.00 2nwmA19 VAL 54 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 2nwmA19 VAL 54 HG13 0.03 0.00 0.10 -0.04 0.97 1.06 2nwmA19 VAL 54 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 2nwmA19 LEU 55 H 0.04 0.26 0.24 -0.55 8.37 8.37 2nwmA19 LEU 55 HA 0.03 0.06 0.46 -0.75 4.35 4.14 2nwmA19 LEU 55 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 2nwmA19 LEU 55 HB3 0.03 0.17 -0.04 -0.04 1.64 1.76 2nwmA19 LEU 55 HG 0.03 -0.05 0.03 -0.04 1.64 1.61 2nwmA19 LEU 55 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2nwmA19 LEU 55 HD23 0.03 -0.03 -0.35 -0.04 0.89 0.49 2nwmA19 PRO 56 HA 0.07 -0.12 0.55 -0.51 4.44 4.43 2nwmA19 PRO 56 HB2 0.04 0.09 0.01 -0.04 2.28 2.39 2nwmA19 PRO 56 HB3 0.07 -0.14 0.21 -0.04 2.02 2.11 2nwmA19 PRO 56 HG2 0.04 0.10 0.13 -0.04 2.03 2.26 2nwmA19 PRO 56 HG3 0.05 -0.06 0.19 -0.04 2.03 2.17 2nwmA19 PRO 56 HD2 0.03 0.12 0.15 -0.04 3.68 3.95 2nwmA19 PRO 56 HD3 0.04 0.04 0.14 -0.04 3.65 3.83 2nwmA19 LEU 57 H 0.09 -0.09 0.21 -0.55 8.37 8.03 2nwmA19 LEU 57 HA 0.04 0.29 0.90 -0.75 4.35 4.83 2nwmA19 LEU 57 HB2 0.09 -0.09 0.06 -0.04 1.64 1.66 2nwmA19 LEU 57 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 2nwmA19 LEU 57 HG 0.03 0.16 -0.13 -0.04 1.64 1.66 2nwmA19 LEU 57 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 2nwmA19 LEU 57 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2nwmA19 GLU 58 H 0.09 -0.12 0.04 -0.55 8.60 8.07 2nwmA19 GLU 58 HA 0.04 0.17 0.33 -0.75 4.29 4.08 2nwmA19 GLU 58 HB2 0.07 -0.07 0.06 -0.04 2.09 2.10 2nwmA19 GLU 58 HB3 0.02 0.07 0.04 -0.04 1.99 2.09 2nwmA19 GLU 58 HG2 0.05 0.03 -0.04 -0.04 2.34 2.35 2nwmA19 GLU 58 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.31