============================================================================= 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 -10.806 -1.963 6.040 -99.200 -91.000 PHE 10 1.000 -4.680 5.024 8.356 -99.200 -91.000 TYR 27 0.840 1.361 -1.653 -10.607 -99.200 -91.000 HIS 29 0.900 11.090 -2.956 -5.445 -99.200 -91.000 TRP 36 1.040 4.877 2.060 7.934 -99.200 -91.000 TRP6 36 1.020 5.909 3.359 9.611 -99.200 -91.000 HIS 41 0.900 -2.023 5.057 -7.846 -99.200 -91.000 HIS 42 0.900 0.743 9.099 -9.554 -99.200 -91.000 PHE 48 1.000 -0.638 1.591 1.511 -99.200 -91.000 TYR 52 0.840 -5.910 0.824 9.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA13 MET 0 HA -0.01 -0.06 0.19 -0.75 4.52 3.90 2nwmA13 MET 0 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.19 2nwmA13 MET 0 HB3 0.03 -0.04 -0.02 -0.04 2.03 1.97 2nwmA13 MET 0 HG2 -0.06 0.01 0.03 -0.04 2.63 2.56 2nwmA13 MET 0 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.49 2nwmA13 MET 0 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 2nwmA13 LYS 1 H 0.05 0.34 0.16 -0.55 8.42 8.41 2nwmA13 LYS 1 HA 0.04 0.11 0.98 -0.75 4.32 4.70 2nwmA13 LYS 1 HB2 0.03 0.16 0.09 -0.04 1.87 2.12 2nwmA13 LYS 1 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 2nwmA13 LYS 1 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 2nwmA13 LYS 1 HG3 0.02 0.16 -0.33 -0.04 1.46 1.27 2nwmA13 LYS 1 HD2 0.02 0.14 -0.09 -0.04 1.69 1.71 2nwmA13 LYS 1 HD3 0.03 -0.09 -0.09 -0.04 1.68 1.49 2nwmA13 LYS 1 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.86 2nwmA13 LYS 1 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 2nwmA13 ALA 2 H 0.03 0.09 0.24 -0.55 8.40 8.21 2nwmA13 ALA 2 HA -0.05 0.30 1.01 -0.75 4.34 4.85 2nwmA13 ALA 2 HB3 -0.05 -0.04 0.02 -0.04 1.41 1.30 2nwmA13 ALA 3 H -0.05 0.29 0.22 -0.55 8.40 8.32 2nwmA13 ALA 3 HA 0.01 0.14 0.73 -0.75 4.34 4.46 2nwmA13 ALA 3 HB3 0.07 0.04 -0.12 -0.04 1.41 1.37 2nwmA13 ARG 4 H -0.01 0.25 0.14 -0.55 8.46 8.29 2nwmA13 ARG 4 HA -0.05 0.28 0.84 -0.75 4.34 4.66 2nwmA13 ARG 4 HB2 -0.04 -0.03 -0.03 -0.04 1.90 1.76 2nwmA13 ARG 4 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 2nwmA13 ARG 4 HG2 -0.06 -0.02 -0.20 -0.04 1.67 1.35 2nwmA13 ARG 4 HG3 -0.04 0.01 -0.07 -0.04 1.67 1.53 2nwmA13 ARG 4 HD2 -0.08 0.12 -0.26 -0.04 3.22 2.96 2nwmA13 ARG 4 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2nwmA13 LEU 5 H -0.07 0.79 0.20 -0.55 8.37 8.74 2nwmA13 LEU 5 HA -0.09 0.03 0.43 -0.75 4.35 3.97 2nwmA13 LEU 5 HB2 -0.15 0.14 0.06 -0.04 1.64 1.65 2nwmA13 LEU 5 HB3 -0.10 -0.18 0.02 -0.04 1.64 1.35 2nwmA13 LEU 5 HG -0.06 -0.29 -0.20 -0.04 1.64 1.05 2nwmA13 LEU 5 HD13 -0.32 0.04 -0.01 -0.04 0.93 0.60 2nwmA13 LEU 5 HD23 -0.07 -0.03 -0.60 -0.04 0.89 0.15 2nwmA13 LYS 6 H -0.09 0.19 0.24 -0.55 8.42 8.21 2nwmA13 LYS 6 HA -0.33 0.17 0.91 -0.75 4.32 4.32 2nwmA13 LYS 6 HB2 -0.22 -0.01 0.05 -0.04 1.87 1.65 2nwmA13 LYS 6 HB3 -1.34 0.03 -0.06 -0.04 1.79 0.39 2nwmA13 LYS 6 HG2 -0.32 -0.00 0.08 -0.04 1.46 1.18 2nwmA13 LYS 6 HG3 -0.17 0.04 -0.05 -0.04 1.46 1.24 2nwmA13 LYS 6 HD2 -0.14 0.01 -0.04 -0.04 1.69 1.48 2nwmA13 LYS 6 HD3 -0.44 -0.02 0.01 -0.04 1.68 1.19 2nwmA13 LYS 6 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2nwmA13 LYS 6 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2nwmA13 PHE 7 H 0.01 0.10 0.07 -0.55 8.34 7.96 2nwmA13 PHE 7 HA 0.02 0.09 0.79 -0.75 4.62 4.76 2nwmA13 PHE 7 HB2 0.25 0.05 0.07 -0.04 3.15 3.48 2nwmA13 PHE 7 HB3 0.11 0.04 0.03 -0.04 3.06 3.20 2nwmA13 PHE 7 HD2 0.04 0.03 -0.06 -0.04 7.28 7.26 2nwmA13 PHE 7 HE2 -0.02 -0.00 -0.08 -0.04 7.38 7.23 2nwmA13 PHE 7 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 2nwmA13 ASP 8 H 0.08 0.09 0.11 -0.55 8.40 8.13 2nwmA13 ASP 8 HA 0.03 0.28 0.56 -0.75 4.63 4.75 2nwmA13 ASP 8 HB2 0.01 0.07 -0.00 -0.04 2.71 2.74 2nwmA13 ASP 8 HB3 0.01 -0.23 0.22 -0.04 2.70 2.66 2nwmA13 PHE 9 H 0.09 0.43 0.34 -0.55 8.34 8.65 2nwmA13 PHE 9 HA -0.07 0.14 0.90 -0.75 4.62 4.84 2nwmA13 PHE 9 HB2 -0.12 0.15 -0.03 -0.04 3.15 3.11 2nwmA13 PHE 9 HB3 -0.08 -0.03 -0.00 -0.04 3.06 2.90 2nwmA13 PHE 9 HD2 -0.33 0.06 -0.15 -0.04 7.28 6.82 2nwmA13 PHE 9 HE2 -1.26 0.01 -0.00 -0.04 7.38 6.08 2nwmA13 PHE 9 HZ -0.34 -0.02 0.01 -0.04 7.32 6.93 2nwmA13 GLN 10 H -0.04 0.19 0.08 -0.55 8.47 8.15 2nwmA13 GLN 10 HA 0.10 0.08 0.76 -0.75 4.36 4.55 2nwmA13 GLN 10 HB2 0.05 0.09 -0.07 -0.04 2.15 2.19 2nwmA13 GLN 10 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 2nwmA13 GLN 10 HG2 -0.13 -0.02 0.09 -0.04 2.40 2.31 2nwmA13 GLN 10 HG3 0.04 -0.01 0.13 -0.04 2.39 2.51 2nwmA13 GLN 10 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2nwmA13 GLN 10 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 2nwmA13 ALA 11 H 0.13 0.13 0.00 -0.55 8.40 8.11 2nwmA13 ALA 11 HA 0.13 -0.04 0.30 -0.75 4.34 3.98 2nwmA13 ALA 11 HB3 0.10 0.06 -0.36 -0.04 1.41 1.17 2nwmA13 GLN 12 H 0.12 0.04 0.22 -0.55 8.47 8.30 2nwmA13 GLN 12 HA 0.07 0.18 0.65 -0.75 4.36 4.50 2nwmA13 GLN 12 HB2 0.07 -0.01 0.01 -0.04 2.15 2.18 2nwmA13 GLN 12 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 2nwmA13 GLN 12 HG2 0.13 0.07 0.12 -0.04 2.40 2.68 2nwmA13 GLN 12 HG3 0.11 -0.20 0.19 -0.04 2.39 2.45 2nwmA13 GLN 12 HE21 0.07 0.03 0.02 -0.04 6.97 7.05 2nwmA13 GLN 12 HE22 0.06 -0.01 0.00 -0.04 7.69 7.71 2nwmA13 SER 13 H 0.09 -0.04 0.09 -0.55 8.46 8.05 2nwmA13 SER 13 HA 0.04 0.23 0.67 -0.75 4.49 4.68 2nwmA13 SER 13 HB2 0.06 -0.05 0.14 -0.04 3.95 4.05 2nwmA13 SER 13 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2nwmA13 PRO 14 HA 0.02 0.14 0.33 -0.51 4.44 4.42 2nwmA13 PRO 14 HB2 -0.01 -0.00 0.00 -0.04 2.28 2.23 2nwmA13 PRO 14 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2nwmA13 PRO 14 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2nwmA13 PRO 14 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2nwmA13 PRO 14 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 2nwmA13 PRO 14 HD3 0.02 0.23 0.29 -0.04 3.65 4.14 2nwmA13 LYS 15 H -0.02 -0.03 -0.37 -0.55 8.42 7.44 2nwmA13 LYS 15 HA -0.04 0.14 0.53 -0.75 4.32 4.20 2nwmA13 LYS 15 HB2 -0.12 -0.00 0.01 -0.04 1.87 1.72 2nwmA13 LYS 15 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.69 2nwmA13 LYS 15 HG2 -0.09 -0.03 -0.00 -0.04 1.46 1.29 2nwmA13 LYS 15 HG3 -0.10 -0.00 -0.10 -0.04 1.46 1.22 2nwmA13 LYS 15 HD2 -0.39 -0.02 -0.08 -0.04 1.69 1.16 2nwmA13 LYS 15 HD3 -0.28 0.01 -0.12 -0.04 1.68 1.24 2nwmA13 LYS 15 HE2 -0.32 -0.00 -0.05 -0.04 2.99 2.58 2nwmA13 LYS 15 HE3 -0.17 0.02 -0.03 -0.04 2.99 2.77 2nwmA13 GLU 16 H -0.00 0.01 -0.28 -0.55 8.60 7.78 2nwmA13 GLU 16 HA -0.00 0.00 0.58 -0.75 4.29 4.12 2nwmA13 GLU 16 HB2 0.07 0.01 0.13 -0.04 2.09 2.25 2nwmA13 GLU 16 HB3 0.10 -0.01 0.07 -0.04 1.99 2.12 2nwmA13 GLU 16 HG2 0.06 0.14 0.03 -0.04 2.34 2.52 2nwmA13 GLU 16 HG3 0.10 -0.13 0.05 -0.04 2.34 2.32 2nwmA13 LEU 17 H 0.13 0.31 0.21 -0.55 8.37 8.47 2nwmA13 LEU 17 HA 0.09 0.22 0.93 -0.75 4.35 4.83 2nwmA13 LEU 17 HB2 0.07 0.23 0.02 -0.04 1.64 1.92 2nwmA13 LEU 17 HB3 0.15 -0.11 -0.00 -0.04 1.64 1.63 2nwmA13 LEU 17 HG 0.12 0.07 -0.10 -0.04 1.64 1.69 2nwmA13 LEU 17 HD13 0.10 0.01 -0.08 -0.04 0.93 0.92 2nwmA13 LEU 17 HD23 0.15 -0.02 -0.26 -0.04 0.89 0.72 2nwmA13 THR 18 H 0.10 0.20 0.15 -0.55 8.28 8.17 2nwmA13 THR 18 HA 0.11 0.24 0.83 -0.75 4.39 4.82 2nwmA13 THR 18 HB 0.07 0.02 0.16 -0.04 4.32 4.53 2nwmA13 THR 18 HG23 0.06 0.05 -0.03 -0.04 1.22 1.26 2nwmA13 LEU 19 H 0.05 0.38 0.30 -0.55 8.37 8.56 2nwmA13 LEU 19 HA 0.03 0.11 0.73 -0.75 4.35 4.46 2nwmA13 LEU 19 HB2 -0.05 0.01 -0.02 -0.04 1.64 1.55 2nwmA13 LEU 19 HB3 0.03 0.07 -0.27 -0.04 1.64 1.42 2nwmA13 LEU 19 HG -0.14 -0.06 -0.05 -0.04 1.64 1.35 2nwmA13 LEU 19 HD13 -0.23 -0.00 -0.17 -0.04 0.93 0.49 2nwmA13 LEU 19 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.65 2nwmA13 GLN 20 H 0.00 0.15 0.10 -0.55 8.47 8.18 2nwmA13 GLN 20 HA -0.00 0.05 0.71 -0.75 4.36 4.37 2nwmA13 GLN 20 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 2nwmA13 GLN 20 HB3 -0.00 0.08 0.01 -0.04 2.02 2.06 2nwmA13 GLN 20 HG2 -0.01 0.17 0.02 -0.04 2.40 2.54 2nwmA13 GLN 20 HG3 -0.00 -0.14 0.15 -0.04 2.39 2.36 2nwmA13 GLN 20 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.92 2nwmA13 GLN 20 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 2nwmA13 LYS 21 H -0.02 0.06 0.07 -0.55 8.42 7.98 2nwmA13 LYS 21 HA -0.08 -0.02 0.00 -0.75 4.32 3.47 2nwmA13 LYS 21 HB2 -0.06 -0.11 -0.01 -0.04 1.87 1.66 2nwmA13 LYS 21 HB3 -0.06 0.02 -0.03 -0.04 1.79 1.68 2nwmA13 LYS 21 HG2 -0.19 -0.08 -0.27 -0.04 1.46 0.87 2nwmA13 LYS 21 HG3 -0.20 0.24 -0.09 -0.04 1.46 1.36 2nwmA13 LYS 21 HD2 -0.09 0.03 -0.27 -0.04 1.69 1.31 2nwmA13 LYS 21 HD3 -0.15 0.03 0.04 -0.04 1.68 1.56 2nwmA13 LYS 21 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.87 2nwmA13 LYS 21 HE3 -0.06 -0.05 -0.08 -0.04 2.99 2.75 2nwmA13 GLY 22 H -0.09 0.63 0.17 -0.55 8.43 8.60 2nwmA13 GLY 22 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 2nwmA13 GLY 22 HA3 -0.04 0.14 0.72 -0.51 4.01 4.32 2nwmA13 ASP 23 H -0.06 0.31 -0.17 -0.55 8.40 7.93 2nwmA13 ASP 23 HA -0.06 0.05 0.51 -0.75 4.63 4.37 2nwmA13 ASP 23 HB2 -0.06 0.26 0.08 -0.04 2.71 2.94 2nwmA13 ASP 23 HB3 -0.11 -0.05 -0.04 -0.04 2.70 2.46 2nwmA13 ILE 24 H -0.09 0.16 0.24 -0.55 8.25 8.01 2nwmA13 ILE 24 HA -0.08 0.44 1.10 -0.75 4.18 4.89 2nwmA13 ILE 24 HB -0.07 0.05 -0.04 -0.04 1.89 1.79 2nwmA13 ILE 24 HG12 -0.22 -0.03 -0.13 -0.04 1.49 1.07 2nwmA13 ILE 24 HG13 -0.17 -0.00 -0.02 -0.04 1.21 0.97 2nwmA13 ILE 24 HG23 -0.05 -0.01 0.08 -0.04 0.93 0.91 2nwmA13 ILE 24 HD13 -0.07 -0.03 -0.19 -0.04 0.88 0.55 2nwmA13 VAL 25 H -0.07 0.43 0.30 -0.55 8.24 8.36 2nwmA13 VAL 25 HA -0.06 0.14 0.97 -0.75 4.13 4.43 2nwmA13 VAL 25 HB 0.07 0.16 0.04 -0.04 2.12 2.34 2nwmA13 VAL 25 HG13 -0.09 -0.03 -0.36 -0.04 0.97 0.45 2nwmA13 VAL 25 HG23 0.15 -0.01 -0.09 -0.04 0.95 0.96 2nwmA13 TYR 26 H 0.15 0.23 0.24 -0.55 8.29 8.36 2nwmA13 TYR 26 HA 0.03 0.22 0.77 -0.75 4.56 4.84 2nwmA13 TYR 26 HB2 0.03 -0.06 0.19 -0.04 3.06 3.18 2nwmA13 TYR 26 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 2nwmA13 TYR 26 HD2 0.05 0.02 0.00 -0.04 7.15 7.18 2nwmA13 TYR 26 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.85 2nwmA13 ILE 27 H 0.07 0.67 0.42 -0.55 8.25 8.87 2nwmA13 ILE 27 HA 0.05 0.06 0.77 -0.75 4.18 4.30 2nwmA13 ILE 27 HB 0.05 -0.05 -0.01 -0.04 1.89 1.83 2nwmA13 ILE 27 HG12 0.05 0.08 -0.06 -0.04 1.49 1.51 2nwmA13 ILE 27 HG13 0.06 -0.07 -0.15 -0.04 1.21 1.01 2nwmA13 ILE 27 HG23 0.02 -0.04 -0.08 -0.04 0.93 0.79 2nwmA13 ILE 27 HD13 0.04 -0.02 -0.29 -0.04 0.88 0.57 2nwmA13 HIS 28 H 0.11 0.21 0.21 -0.55 8.41 8.40 2nwmA13 HIS 28 HA 0.02 0.16 0.65 -0.75 4.63 4.70 2nwmA13 HIS 28 HB2 -0.00 0.03 0.07 -0.04 3.26 3.31 2nwmA13 HIS 28 HB3 -0.02 -0.13 0.15 -0.04 3.20 3.16 2nwmA13 HIS 28 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2nwmA13 HIS 28 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2nwmA13 LYS 29 H 0.11 0.09 0.16 -0.55 8.42 8.24 2nwmA13 LYS 29 HA 0.10 0.24 0.90 -0.75 4.32 4.81 2nwmA13 LYS 29 HB2 0.03 0.00 -0.01 -0.04 1.87 1.85 2nwmA13 LYS 29 HB3 0.05 0.05 -0.01 -0.04 1.79 1.84 2nwmA13 LYS 29 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 2nwmA13 LYS 29 HG3 -0.01 -0.08 0.13 -0.04 1.46 1.47 2nwmA13 LYS 29 HD2 -0.01 0.00 -0.11 -0.04 1.69 1.54 2nwmA13 LYS 29 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.58 2nwmA13 LYS 29 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.78 2nwmA13 LYS 29 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 2nwmA13 GLU 30 H 0.04 0.23 0.09 -0.55 8.60 8.41 2nwmA13 GLU 30 HA 0.04 0.12 0.95 -0.75 4.29 4.65 2nwmA13 GLU 30 HB2 0.03 0.01 0.16 -0.04 2.09 2.25 2nwmA13 GLU 30 HB3 0.04 0.00 -0.04 -0.04 1.99 1.95 2nwmA13 GLU 30 HG2 0.04 0.00 -0.54 -0.04 2.34 1.80 2nwmA13 GLU 30 HG3 0.03 0.06 -0.09 -0.04 2.34 2.31 2nwmA13 VAL 31 H 0.05 0.24 0.08 -0.55 8.24 8.05 2nwmA13 VAL 31 HA 0.04 0.14 0.81 -0.75 4.13 4.37 2nwmA13 VAL 31 HB 0.11 -0.04 0.31 -0.04 2.12 2.45 2nwmA13 VAL 31 HG13 0.05 -0.01 0.04 -0.04 0.97 1.01 2nwmA13 VAL 31 HG23 0.03 -0.01 0.07 -0.04 0.95 1.01 2nwmA13 ASP 32 H 0.04 0.36 0.11 -0.55 8.40 8.36 2nwmA13 ASP 32 HA 0.04 0.07 0.27 -0.75 4.63 4.26 2nwmA13 ASP 32 HB2 0.02 0.05 0.04 -0.04 2.71 2.79 2nwmA13 ASP 32 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 2nwmA13 LYS 33 H 0.05 -0.02 -0.53 -0.55 8.42 7.36 2nwmA13 LYS 33 HA 0.03 0.08 0.33 -0.75 4.32 4.00 2nwmA13 LYS 33 HB2 0.07 -0.07 0.04 -0.04 1.87 1.88 2nwmA13 LYS 33 HB3 0.07 0.06 -0.08 -0.04 1.79 1.79 2nwmA13 LYS 33 HG2 0.05 0.02 -0.00 -0.04 1.46 1.49 2nwmA13 LYS 33 HG3 0.03 0.04 0.03 -0.04 1.46 1.53 2nwmA13 LYS 33 HD2 0.04 -0.12 0.03 -0.04 1.69 1.60 2nwmA13 LYS 33 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2nwmA13 LYS 33 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2nwmA13 LYS 33 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 2nwmA13 ASN 34 H 0.09 -0.01 -0.13 -0.55 8.53 7.94 2nwmA13 ASN 34 HA -0.01 0.04 0.22 -0.75 4.76 4.26 2nwmA13 ASN 34 HB2 -0.04 -0.00 -0.42 -0.04 2.88 2.38 2nwmA13 ASN 34 HB3 -0.19 -0.07 0.19 -0.04 2.79 2.67 2nwmA13 ASN 34 HD21 -0.05 -0.06 0.07 -0.04 7.03 6.95 2nwmA13 ASN 34 HD22 -0.04 -0.06 0.10 -0.04 7.74 7.70 2nwmA13 TRP 35 H 0.17 0.27 0.11 -0.55 7.97 7.98 2nwmA13 TRP 35 HA -0.01 -0.02 0.60 -0.75 4.62 4.44 2nwmA13 TRP 35 HB2 -0.01 -0.05 -0.31 -0.04 3.23 2.82 2nwmA13 TRP 35 HB3 -0.03 0.01 -0.05 -0.04 3.23 3.11 2nwmA13 TRP 35 HD1 -0.04 0.01 -0.36 -0.04 7.22 6.79 2nwmA13 TRP 35 HE1 -0.05 -0.01 -0.10 -0.04 10.20 10.00 2nwmA13 TRP 35 HE3 -0.01 -0.03 -0.10 -0.04 7.59 7.40 2nwmA13 TRP 35 HZ2 -0.03 -0.03 -0.01 -0.04 7.44 7.32 2nwmA13 TRP 35 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 2nwmA13 TRP 35 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.11 2nwmA13 LEU 36 H 0.26 0.28 0.14 -0.55 8.37 8.51 2nwmA13 LEU 36 HA 0.05 -0.00 0.87 -0.75 4.35 4.51 2nwmA13 LEU 36 HB2 0.10 -0.08 0.02 -0.04 1.64 1.63 2nwmA13 LEU 36 HB3 0.03 0.15 0.03 -0.04 1.64 1.81 2nwmA13 LEU 36 HG -0.03 0.14 -0.03 -0.04 1.64 1.68 2nwmA13 LEU 36 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2nwmA13 LEU 36 HD23 0.08 0.01 -0.19 -0.04 0.89 0.76 2nwmA13 GLU 37 H -0.04 0.32 0.28 -0.55 8.60 8.62 2nwmA13 GLU 37 HA -0.20 0.14 0.97 -0.75 4.29 4.45 2nwmA13 GLU 37 HB2 -0.11 -0.00 -0.01 -0.04 2.09 1.93 2nwmA13 GLU 37 HB3 -0.05 -0.06 0.18 -0.04 1.99 2.02 2nwmA13 GLU 37 HG2 -0.12 0.06 0.04 -0.04 2.34 2.27 2nwmA13 GLU 37 HG3 -0.13 0.00 -0.02 -0.04 2.34 2.15 2nwmA13 GLY 38 H -0.19 0.28 0.17 -0.55 8.43 8.14 2nwmA13 GLY 38 HA2 -0.01 0.07 0.70 -0.51 4.01 4.26 2nwmA13 GLY 38 HA3 -0.10 0.06 0.23 -0.51 4.01 3.69 2nwmA13 GLU 39 H 0.07 0.34 0.20 -0.55 8.60 8.66 2nwmA13 GLU 39 HA 0.01 0.02 0.93 -0.75 4.29 4.50 2nwmA13 GLU 39 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 2nwmA13 GLU 39 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.88 2nwmA13 GLU 39 HG2 0.05 -0.00 -0.09 -0.04 2.34 2.27 2nwmA13 GLU 39 HG3 0.08 0.01 0.01 -0.04 2.34 2.39 2nwmA13 HIS 40 H -0.01 0.90 0.21 -0.55 8.41 8.97 2nwmA13 HIS 40 HA 0.09 0.07 0.86 -0.75 4.63 4.89 2nwmA13 HIS 40 HB2 0.06 0.03 -0.27 -0.04 3.26 3.04 2nwmA13 HIS 40 HB3 -0.00 0.01 -0.01 -0.04 3.20 3.16 2nwmA13 HIS 40 HD2 0.11 -0.02 0.27 -0.04 6.97 7.28 2nwmA13 HIS 40 HE1 0.10 -0.02 0.01 -0.04 7.75 7.79 2nwmA13 HIS 41 H 0.03 0.20 0.16 -0.55 8.41 8.26 2nwmA13 HIS 41 HA -0.05 0.05 0.36 -0.75 4.63 4.24 2nwmA13 HIS 41 HB2 -0.09 0.03 0.21 -0.04 3.26 3.36 2nwmA13 HIS 41 HB3 -0.30 0.00 0.04 -0.04 3.20 2.90 2nwmA13 HIS 41 HD2 -0.35 -0.07 -0.25 -0.04 6.97 6.26 2nwmA13 HIS 41 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2nwmA13 GLY 42 H -0.04 0.04 -0.30 -0.55 8.43 7.58 2nwmA13 GLY 42 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.72 2nwmA13 GLY 42 HA3 -0.02 0.15 0.57 -0.51 4.01 4.20 2nwmA13 ARG 43 H -0.45 0.61 -0.53 -0.55 8.46 7.54 2nwmA13 ARG 43 HA -0.10 0.13 0.73 -0.75 4.34 4.35 2nwmA13 ARG 43 HB2 -0.65 0.09 0.08 -0.04 1.90 1.38 2nwmA13 ARG 43 HB3 -0.23 -0.05 -0.04 -0.04 1.80 1.44 2nwmA13 ARG 43 HG2 -0.02 -0.01 0.09 -0.04 1.67 1.69 2nwmA13 ARG 43 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 2nwmA13 ARG 43 HD2 -0.02 0.08 -0.09 -0.04 3.22 3.15 2nwmA13 ARG 43 HD3 -0.01 -0.11 0.17 -0.04 3.22 3.22 2nwmA13 LEU 44 H -0.05 0.18 0.19 -0.55 8.37 8.15 2nwmA13 LEU 44 HA -0.04 0.12 0.95 -0.75 4.35 4.62 2nwmA13 LEU 44 HB2 -0.04 -0.02 0.19 -0.04 1.64 1.73 2nwmA13 LEU 44 HB3 -0.06 0.06 0.01 -0.04 1.64 1.61 2nwmA13 LEU 44 HG -0.04 0.00 -0.07 -0.04 1.64 1.49 2nwmA13 LEU 44 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.83 2nwmA13 LEU 44 HD23 -0.08 0.02 -0.02 -0.04 0.89 0.76 2nwmA13 GLY 45 H -0.05 0.67 0.30 -0.55 8.43 8.81 2nwmA13 GLY 45 HA2 -0.00 0.21 0.78 -0.51 4.01 4.48 2nwmA13 GLY 45 HA3 0.04 -0.03 0.15 -0.51 4.01 3.65 2nwmA13 ILE 46 H -0.08 0.26 0.18 -0.55 8.25 8.06 2nwmA13 ILE 46 HA -0.48 0.18 1.03 -0.75 4.18 4.16 2nwmA13 ILE 46 HB -0.24 -0.03 -0.01 -0.04 1.89 1.57 2nwmA13 ILE 46 HG12 -0.22 -0.19 0.04 -0.04 1.49 1.08 2nwmA13 ILE 46 HG13 -0.17 0.05 -0.18 -0.04 1.21 0.86 2nwmA13 ILE 46 HG23 -0.35 -0.03 -0.07 -0.04 0.93 0.43 2nwmA13 ILE 46 HD13 -0.24 -0.01 -0.07 -0.04 0.88 0.52 2nwmA13 PHE 47 H -0.44 0.47 0.21 -0.55 8.34 8.03 2nwmA13 PHE 47 HA 0.19 0.07 0.56 -0.75 4.62 4.68 2nwmA13 PHE 47 HB2 -0.08 0.06 -0.03 -0.04 3.15 3.06 2nwmA13 PHE 47 HB3 -0.02 0.10 -0.03 -0.04 3.06 3.07 2nwmA13 PHE 47 HD2 0.04 0.09 -0.39 -0.04 7.28 6.97 2nwmA13 PHE 47 HE2 0.02 -0.02 -0.25 -0.04 7.38 7.09 2nwmA13 PHE 47 HZ 0.00 -0.00 -0.20 -0.04 7.32 7.08 2nwmA13 PRO 48 HA -0.01 0.05 0.44 -0.51 4.44 4.40 2nwmA13 PRO 48 HB2 0.00 -0.04 0.05 -0.04 2.28 2.25 2nwmA13 PRO 48 HB3 -0.23 0.14 0.14 -0.04 2.02 2.02 2nwmA13 PRO 48 HG2 -0.35 0.06 0.09 -0.04 2.03 1.79 2nwmA13 PRO 48 HG3 -0.56 0.09 0.13 -0.04 2.03 1.65 2nwmA13 PRO 48 HD2 -0.23 0.14 0.18 -0.04 3.68 3.73 2nwmA13 PRO 48 HD3 0.19 0.12 0.20 -0.04 3.65 4.12 2nwmA13 ALA 49 H 0.10 0.11 0.02 -0.55 8.40 8.10 2nwmA13 ALA 49 HA 0.21 0.15 0.34 -0.75 4.34 4.28 2nwmA13 ALA 49 HB3 0.09 0.02 -0.04 -0.04 1.41 1.44 2nwmA13 ASN 50 H 0.05 0.02 -0.34 -0.55 8.53 7.71 2nwmA13 ASN 50 HA 0.00 0.13 0.39 -0.75 4.76 4.52 2nwmA13 ASN 50 HB2 0.01 -0.06 0.04 -0.04 2.88 2.83 2nwmA13 ASN 50 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.71 2nwmA13 ASN 50 HD21 -0.09 0.01 0.07 -0.04 7.03 6.98 2nwmA13 ASN 50 HD22 -0.04 0.01 0.03 -0.04 7.74 7.69 2nwmA13 TYR 51 H 0.20 0.27 -0.72 -0.55 8.29 7.50 2nwmA13 TYR 51 HA 0.06 0.19 0.80 -0.75 4.56 4.86 2nwmA13 TYR 51 HB2 -0.02 0.03 0.00 -0.04 3.06 3.04 2nwmA13 TYR 51 HB3 0.14 0.01 0.15 -0.04 2.98 3.24 2nwmA13 TYR 51 HD2 0.10 -0.04 -0.08 -0.04 7.15 7.08 2nwmA13 TYR 51 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 2nwmA13 VAL 52 H 0.13 0.50 -0.32 -0.55 8.24 8.00 2nwmA13 VAL 52 HA 0.12 -0.01 0.56 -0.75 4.13 4.05 2nwmA13 VAL 52 HB 0.16 -0.01 -0.25 -0.04 2.12 1.99 2nwmA13 VAL 52 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 2nwmA13 VAL 52 HG23 0.23 0.02 -0.41 -0.04 0.95 0.75 2nwmA13 GLU 53 H 0.05 0.23 0.06 -0.55 8.60 8.40 2nwmA13 GLU 53 HA 0.05 0.19 0.95 -0.75 4.29 4.73 2nwmA13 GLU 53 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 2nwmA13 GLU 53 HB3 0.02 0.04 -0.08 -0.04 1.99 1.93 2nwmA13 GLU 53 HG2 0.06 0.06 -0.23 -0.04 2.34 2.19 2nwmA13 GLU 53 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 2nwmA13 VAL 54 H 0.05 0.19 0.09 -0.55 8.24 8.02 2nwmA13 VAL 54 HA 0.05 0.08 0.65 -0.75 4.13 4.15 2nwmA13 VAL 54 HB 0.04 0.01 0.14 -0.04 2.12 2.27 2nwmA13 VAL 54 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 2nwmA13 VAL 54 HG23 0.07 0.00 -0.09 -0.04 0.95 0.89 2nwmA13 LEU 55 H 0.02 0.27 0.16 -0.55 8.37 8.28 2nwmA13 LEU 55 HA 0.02 0.06 0.51 -0.75 4.35 4.17 2nwmA13 LEU 55 HB2 0.01 0.02 0.08 -0.04 1.64 1.70 2nwmA13 LEU 55 HB3 0.01 0.13 0.04 -0.04 1.64 1.78 2nwmA13 LEU 55 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 2nwmA13 LEU 55 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2nwmA13 LEU 55 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 2nwmA13 PRO 56 HA 0.01 -0.04 0.53 -0.51 4.44 4.43 2nwmA13 PRO 56 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 2nwmA13 PRO 56 HB3 0.03 -0.00 0.22 -0.04 2.02 2.23 2nwmA13 PRO 56 HG2 0.02 0.12 0.14 -0.04 2.03 2.27 2nwmA13 PRO 56 HG3 0.03 -0.08 0.25 -0.04 2.03 2.18 2nwmA13 PRO 56 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 2nwmA13 PRO 56 HD3 0.02 0.09 0.12 -0.04 3.65 3.84 2nwmA13 LEU 57 H 0.01 0.09 0.08 -0.55 8.37 8.01 2nwmA13 LEU 57 HA 0.01 0.20 0.85 -0.75 4.35 4.66 2nwmA13 LEU 57 HB2 0.01 -0.03 0.20 -0.04 1.64 1.78 2nwmA13 LEU 57 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 2nwmA13 LEU 57 HG -0.00 0.15 -0.13 -0.04 1.64 1.62 2nwmA13 LEU 57 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 2nwmA13 LEU 57 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2nwmA13 GLU 58 H 0.01 0.29 -0.22 -0.55 8.60 8.15 2nwmA13 GLU 58 HA 0.02 0.19 0.51 -0.75 4.29 4.26 2nwmA13 GLU 58 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 2nwmA13 GLU 58 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 2nwmA13 GLU 58 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2nwmA13 GLU 58 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33