============================================================================= 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 -10.027 -2.064 6.585 -99.200 -91.000 PHE 10 1.000 -5.571 4.509 8.437 -99.200 -91.000 TYR 27 0.840 1.555 -2.096 -10.369 -99.200 -91.000 HIS 29 0.900 10.923 -2.775 -4.547 -99.200 -91.000 TRP 36 1.040 5.067 1.978 8.444 -99.200 -91.000 TRP6 36 1.020 6.387 3.337 9.851 -99.200 -91.000 HIS 41 0.900 -1.191 3.766 -8.490 -99.200 -91.000 HIS 42 0.900 0.933 6.270 -13.867 -99.200 -91.000 PHE 48 1.000 -0.442 1.299 1.470 -99.200 -91.000 TYR 52 0.840 -4.066 1.444 6.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA15 MET 0 HA 0.07 -0.04 0.21 -0.75 4.52 4.01 2nwmA15 MET 0 HB2 0.07 0.01 0.10 -0.04 2.15 2.28 2nwmA15 MET 0 HB3 0.06 0.01 -0.06 -0.04 2.03 2.00 2nwmA15 MET 0 HG2 0.03 -0.00 0.02 -0.04 2.63 2.64 2nwmA15 MET 0 HG3 0.03 -0.02 0.05 -0.04 2.56 2.59 2nwmA15 MET 0 HE3 0.04 0.01 0.02 -0.04 2.10 2.12 2nwmA15 LYS 1 H 0.13 0.30 0.16 -0.55 8.42 8.46 2nwmA15 LYS 1 HA 0.03 0.12 1.03 -0.75 4.32 4.76 2nwmA15 LYS 1 HB2 0.06 0.12 0.11 -0.04 1.87 2.12 2nwmA15 LYS 1 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.70 2nwmA15 LYS 1 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 2nwmA15 LYS 1 HG3 0.03 0.04 0.10 -0.04 1.46 1.58 2nwmA15 LYS 1 HD2 0.05 -0.00 -0.15 -0.04 1.69 1.54 2nwmA15 LYS 1 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2nwmA15 LYS 1 HE2 0.03 0.22 -0.15 -0.04 2.99 3.06 2nwmA15 LYS 1 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 2nwmA15 ALA 2 H -0.02 0.16 0.28 -0.55 8.40 8.26 2nwmA15 ALA 2 HA -0.12 0.27 1.02 -0.75 4.34 4.76 2nwmA15 ALA 2 HB3 -0.26 -0.04 -0.06 -0.04 1.41 1.02 2nwmA15 ALA 3 H -0.02 0.38 0.27 -0.55 8.40 8.47 2nwmA15 ALA 3 HA 0.02 0.16 0.89 -0.75 4.34 4.66 2nwmA15 ALA 3 HB3 0.10 0.02 -0.06 -0.04 1.41 1.43 2nwmA15 ARG 4 H 0.04 0.28 0.13 -0.55 8.46 8.36 2nwmA15 ARG 4 HA 0.02 0.23 0.81 -0.75 4.34 4.64 2nwmA15 ARG 4 HB2 -0.00 -0.01 0.01 -0.04 1.90 1.86 2nwmA15 ARG 4 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 2nwmA15 ARG 4 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 2nwmA15 ARG 4 HG3 -0.01 0.14 -0.18 -0.04 1.67 1.58 2nwmA15 ARG 4 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2nwmA15 ARG 4 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2nwmA15 LEU 5 H 0.02 0.84 0.18 -0.55 8.37 8.86 2nwmA15 LEU 5 HA 0.12 0.07 0.44 -0.75 4.35 4.23 2nwmA15 LEU 5 HB2 -0.05 0.20 0.10 -0.04 1.64 1.84 2nwmA15 LEU 5 HB3 -0.04 -0.19 -0.02 -0.04 1.64 1.35 2nwmA15 LEU 5 HG 0.08 -0.18 0.11 -0.04 1.64 1.61 2nwmA15 LEU 5 HD13 -0.10 0.02 -0.07 -0.04 0.93 0.74 2nwmA15 LEU 5 HD23 -0.10 -0.03 -0.40 -0.04 0.89 0.31 2nwmA15 LYS 6 H 0.14 0.33 0.22 -0.55 8.42 8.55 2nwmA15 LYS 6 HA -0.23 0.13 0.82 -0.75 4.32 4.28 2nwmA15 LYS 6 HB2 -0.07 0.04 -0.05 -0.04 1.87 1.75 2nwmA15 LYS 6 HB3 -0.88 -0.01 0.12 -0.04 1.79 0.97 2nwmA15 LYS 6 HG2 -0.16 0.00 0.04 -0.04 1.46 1.30 2nwmA15 LYS 6 HG3 -0.05 0.12 -0.21 -0.04 1.46 1.28 2nwmA15 LYS 6 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.58 2nwmA15 LYS 6 HD3 -0.19 -0.03 0.00 -0.04 1.68 1.42 2nwmA15 LYS 6 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2nwmA15 LYS 6 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 2nwmA15 PHE 7 H 0.05 0.08 0.00 -0.55 8.34 7.93 2nwmA15 PHE 7 HA 0.00 0.09 0.67 -0.75 4.62 4.63 2nwmA15 PHE 7 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 2nwmA15 PHE 7 HB3 0.08 0.04 0.01 -0.04 3.06 3.15 2nwmA15 PHE 7 HD2 0.11 0.05 -0.03 -0.04 7.28 7.37 2nwmA15 PHE 7 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.31 2nwmA15 PHE 7 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 2nwmA15 ASP 8 H 0.01 0.13 0.10 -0.55 8.40 8.09 2nwmA15 ASP 8 HA -0.03 0.14 0.56 -0.75 4.63 4.54 2nwmA15 ASP 8 HB2 -0.04 0.09 0.02 -0.04 2.71 2.73 2nwmA15 ASP 8 HB3 -0.03 -0.24 0.23 -0.04 2.70 2.62 2nwmA15 PHE 9 H -0.01 0.48 0.42 -0.55 8.34 8.68 2nwmA15 PHE 9 HA -0.12 0.14 0.95 -0.75 4.62 4.84 2nwmA15 PHE 9 HB2 -0.62 0.13 0.12 -0.04 3.15 2.73 2nwmA15 PHE 9 HB3 -0.14 -0.03 -0.05 -0.04 3.06 2.79 2nwmA15 PHE 9 HD2 -0.23 0.05 -0.15 -0.04 7.28 6.91 2nwmA15 PHE 9 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.40 2nwmA15 PHE 9 HZ 0.14 -0.02 -0.02 -0.04 7.32 7.39 2nwmA15 GLN 10 H -0.16 0.18 0.10 -0.55 8.47 8.05 2nwmA15 GLN 10 HA 0.03 0.11 0.85 -0.75 4.36 4.60 2nwmA15 GLN 10 HB2 -0.07 -0.00 0.01 -0.04 2.15 2.05 2nwmA15 GLN 10 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2nwmA15 GLN 10 HG2 0.01 0.05 -0.16 -0.04 2.40 2.26 2nwmA15 GLN 10 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.33 2nwmA15 GLN 10 HE21 -0.00 0.04 -0.06 -0.04 6.97 6.91 2nwmA15 GLN 10 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 2nwmA15 ALA 11 H 0.08 0.15 0.05 -0.55 8.40 8.13 2nwmA15 ALA 11 HA 0.17 0.05 0.62 -0.75 4.34 4.43 2nwmA15 ALA 11 HB3 0.13 0.05 -0.36 -0.04 1.41 1.19 2nwmA15 GLN 12 H 0.12 0.05 0.17 -0.55 8.47 8.26 2nwmA15 GLN 12 HA 0.05 0.23 0.79 -0.75 4.36 4.68 2nwmA15 GLN 12 HB2 0.05 0.01 -0.02 -0.04 2.15 2.14 2nwmA15 GLN 12 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 2nwmA15 GLN 12 HG2 0.09 0.09 0.07 -0.04 2.40 2.61 2nwmA15 GLN 12 HG3 0.10 -0.15 0.16 -0.04 2.39 2.46 2nwmA15 GLN 12 HE21 0.04 0.02 -0.01 -0.04 6.97 6.99 2nwmA15 GLN 12 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.69 2nwmA15 SER 13 H 0.10 -0.07 0.11 -0.55 8.46 8.05 2nwmA15 SER 13 HA 0.05 0.19 0.57 -0.75 4.49 4.55 2nwmA15 SER 13 HB2 0.10 0.02 0.14 -0.04 3.95 4.17 2nwmA15 SER 13 HB3 0.09 -0.09 0.11 -0.04 3.93 4.00 2nwmA15 PRO 14 HA 0.03 0.14 0.35 -0.51 4.44 4.45 2nwmA15 PRO 14 HB2 0.01 -0.01 0.01 -0.04 2.28 2.26 2nwmA15 PRO 14 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 2nwmA15 PRO 14 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2nwmA15 PRO 14 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 2nwmA15 PRO 14 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 2nwmA15 PRO 14 HD3 0.03 0.23 0.31 -0.04 3.65 4.18 2nwmA15 LYS 15 H 0.01 -0.02 -0.36 -0.55 8.42 7.49 2nwmA15 LYS 15 HA -0.01 0.11 0.46 -0.75 4.32 4.13 2nwmA15 LYS 15 HB2 -0.04 -0.08 0.05 -0.04 1.87 1.76 2nwmA15 LYS 15 HB3 -0.11 0.00 -0.09 -0.04 1.79 1.55 2nwmA15 LYS 15 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.40 2nwmA15 LYS 15 HG3 -0.07 -0.02 -0.00 -0.04 1.46 1.33 2nwmA15 LYS 15 HD2 -0.17 -0.02 -0.02 -0.04 1.69 1.44 2nwmA15 LYS 15 HD3 -0.08 0.03 0.01 -0.04 1.68 1.60 2nwmA15 LYS 15 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.85 2nwmA15 LYS 15 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.73 2nwmA15 GLU 16 H 0.05 0.10 -0.32 -0.55 8.60 7.88 2nwmA15 GLU 16 HA 0.10 0.21 0.74 -0.75 4.29 4.59 2nwmA15 GLU 16 HB2 0.13 -0.08 0.11 -0.04 2.09 2.20 2nwmA15 GLU 16 HB3 0.18 -0.02 0.06 -0.04 1.99 2.16 2nwmA15 GLU 16 HG2 0.16 0.13 -0.04 -0.04 2.34 2.54 2nwmA15 GLU 16 HG3 0.19 -0.12 0.00 -0.04 2.34 2.37 2nwmA15 LEU 17 H 0.22 0.40 0.19 -0.55 8.37 8.63 2nwmA15 LEU 17 HA 0.08 0.22 0.88 -0.75 4.35 4.77 2nwmA15 LEU 17 HB2 0.16 -0.06 -0.10 -0.04 1.64 1.60 2nwmA15 LEU 17 HB3 0.17 -0.03 -0.16 -0.04 1.64 1.58 2nwmA15 LEU 17 HG 0.04 0.05 -0.12 -0.04 1.64 1.57 2nwmA15 LEU 17 HD13 0.06 0.04 -0.04 -0.04 0.93 0.95 2nwmA15 LEU 17 HD23 0.10 -0.02 -0.23 -0.04 0.89 0.70 2nwmA15 THR 18 H 0.04 0.22 0.12 -0.55 8.28 8.11 2nwmA15 THR 18 HA 0.04 0.17 0.87 -0.75 4.39 4.71 2nwmA15 THR 18 HB 0.01 0.03 0.19 -0.04 4.32 4.51 2nwmA15 THR 18 HG23 0.00 0.07 0.04 -0.04 1.22 1.29 2nwmA15 LEU 19 H -0.04 0.41 0.29 -0.55 8.37 8.49 2nwmA15 LEU 19 HA -0.05 0.10 0.72 -0.75 4.35 4.37 2nwmA15 LEU 19 HB2 -0.09 0.02 -0.03 -0.04 1.64 1.50 2nwmA15 LEU 19 HB3 -0.08 0.07 -0.22 -0.04 1.64 1.37 2nwmA15 LEU 19 HG -0.23 -0.04 -0.04 -0.04 1.64 1.29 2nwmA15 LEU 19 HD13 -0.42 -0.00 -0.20 -0.04 0.93 0.26 2nwmA15 LEU 19 HD23 -0.30 0.01 -0.32 -0.04 0.89 0.24 2nwmA15 GLN 20 H -0.05 0.15 0.10 -0.55 8.47 8.13 2nwmA15 GLN 20 HA -0.04 0.04 0.71 -0.75 4.36 4.31 2nwmA15 GLN 20 HB2 -0.04 0.01 0.06 -0.04 2.15 2.15 2nwmA15 GLN 20 HB3 -0.04 0.13 -0.04 -0.04 2.02 2.03 2nwmA15 GLN 20 HG2 -0.04 -0.12 0.13 -0.04 2.40 2.33 2nwmA15 GLN 20 HG3 -0.04 0.01 0.04 -0.04 2.39 2.36 2nwmA15 GLN 20 HE21 -0.03 -0.03 0.02 -0.04 6.97 6.89 2nwmA15 GLN 20 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 2nwmA15 LYS 21 H -0.04 0.06 0.08 -0.55 8.42 7.97 2nwmA15 LYS 21 HA -0.06 -0.08 0.01 -0.75 4.32 3.42 2nwmA15 LYS 21 HB2 -0.09 -0.15 -0.10 -0.04 1.87 1.49 2nwmA15 LYS 21 HB3 -0.07 0.03 0.02 -0.04 1.79 1.73 2nwmA15 LYS 21 HG2 -0.13 0.16 -0.12 -0.04 1.46 1.32 2nwmA15 LYS 21 HG3 -0.24 0.17 -0.27 -0.04 1.46 1.08 2nwmA15 LYS 21 HD2 -0.08 -0.03 -0.20 -0.04 1.69 1.34 2nwmA15 LYS 21 HD3 -0.11 0.05 -0.09 -0.04 1.68 1.49 2nwmA15 LYS 21 HE2 -0.11 -0.04 -0.04 -0.04 2.99 2.75 2nwmA15 LYS 21 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2nwmA15 GLY 22 H -0.05 0.44 -0.05 -0.55 8.43 8.22 2nwmA15 GLY 22 HA2 -0.03 0.08 0.33 -0.51 4.01 3.87 2nwmA15 GLY 22 HA3 -0.03 0.13 0.70 -0.51 4.01 4.29 2nwmA15 ASP 23 H -0.03 0.36 -0.24 -0.55 8.40 7.93 2nwmA15 ASP 23 HA 0.00 0.03 0.44 -0.75 4.63 4.35 2nwmA15 ASP 23 HB2 -0.05 0.15 0.05 -0.04 2.71 2.82 2nwmA15 ASP 23 HB3 -0.02 0.01 -0.11 -0.04 2.70 2.54 2nwmA15 ILE 24 H 0.05 0.15 0.22 -0.55 8.25 8.12 2nwmA15 ILE 24 HA 0.01 0.44 1.12 -0.75 4.18 5.00 2nwmA15 ILE 24 HB -0.09 -0.05 -0.04 -0.04 1.89 1.67 2nwmA15 ILE 24 HG12 -0.01 0.03 0.04 -0.04 1.49 1.50 2nwmA15 ILE 24 HG13 0.05 -0.06 0.22 -0.04 1.21 1.38 2nwmA15 ILE 24 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.79 2nwmA15 ILE 24 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 2nwmA15 VAL 25 H 0.03 0.40 0.29 -0.55 8.24 8.41 2nwmA15 VAL 25 HA -0.06 0.14 0.90 -0.75 4.13 4.36 2nwmA15 VAL 25 HB 0.24 0.10 -0.14 -0.04 2.12 2.28 2nwmA15 VAL 25 HG13 0.25 -0.01 -0.44 -0.04 0.97 0.73 2nwmA15 VAL 25 HG23 0.37 -0.01 -0.13 -0.04 0.95 1.14 2nwmA15 TYR 26 H 0.10 0.32 0.33 -0.55 8.29 8.48 2nwmA15 TYR 26 HA 0.00 0.18 0.77 -0.75 4.56 4.76 2nwmA15 TYR 26 HB2 -0.04 0.02 0.25 -0.04 3.06 3.25 2nwmA15 TYR 26 HB3 -0.02 0.06 0.05 -0.04 2.98 3.03 2nwmA15 TYR 26 HD2 -0.12 0.05 0.05 -0.04 7.15 7.08 2nwmA15 TYR 26 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.71 2nwmA15 ILE 27 H 0.07 0.37 0.36 -0.55 8.25 8.51 2nwmA15 ILE 27 HA 0.08 -0.04 0.79 -0.75 4.18 4.26 2nwmA15 ILE 27 HB 0.04 -0.03 -0.05 -0.04 1.89 1.81 2nwmA15 ILE 27 HG12 0.05 0.02 -0.00 -0.04 1.49 1.52 2nwmA15 ILE 27 HG13 0.04 -0.06 -0.14 -0.04 1.21 1.01 2nwmA15 ILE 27 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2nwmA15 ILE 27 HD13 0.11 -0.04 -0.28 -0.04 0.88 0.64 2nwmA15 HIS 28 H 0.13 0.23 0.30 -0.55 8.41 8.52 2nwmA15 HIS 28 HA 0.02 0.14 0.63 -0.75 4.63 4.67 2nwmA15 HIS 28 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 2nwmA15 HIS 28 HB3 -0.01 -0.11 0.13 -0.04 3.20 3.16 2nwmA15 HIS 28 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.85 2nwmA15 HIS 28 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2nwmA15 LYS 29 H -0.02 0.15 0.18 -0.55 8.42 8.17 2nwmA15 LYS 29 HA -0.10 0.24 0.92 -0.75 4.32 4.63 2nwmA15 LYS 29 HB2 -0.13 -0.02 -0.01 -0.04 1.87 1.68 2nwmA15 LYS 29 HB3 -0.33 0.06 -0.03 -0.04 1.79 1.45 2nwmA15 LYS 29 HG2 -0.23 0.03 -0.01 -0.04 1.46 1.21 2nwmA15 LYS 29 HG3 -0.11 -0.04 0.14 -0.04 1.46 1.41 2nwmA15 LYS 29 HD2 -0.08 -0.03 -0.18 -0.04 1.69 1.36 2nwmA15 LYS 29 HD3 -0.11 0.03 -0.06 -0.04 1.68 1.51 2nwmA15 LYS 29 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 2nwmA15 LYS 29 HE3 -0.08 -0.08 -0.04 -0.04 2.99 2.74 2nwmA15 GLU 30 H -0.05 0.21 0.09 -0.55 8.60 8.31 2nwmA15 GLU 30 HA -0.04 0.13 0.96 -0.75 4.29 4.58 2nwmA15 GLU 30 HB2 -0.02 0.00 0.16 -0.04 2.09 2.20 2nwmA15 GLU 30 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 2nwmA15 GLU 30 HG2 -0.01 0.04 -0.48 -0.04 2.34 1.85 2nwmA15 GLU 30 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 2nwmA15 VAL 31 H -0.03 0.24 0.08 -0.55 8.24 7.97 2nwmA15 VAL 31 HA -0.01 0.14 0.81 -0.75 4.13 4.31 2nwmA15 VAL 31 HB 0.05 -0.04 0.30 -0.04 2.12 2.40 2nwmA15 VAL 31 HG13 0.01 -0.01 0.04 -0.04 0.97 0.98 2nwmA15 VAL 31 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.94 2nwmA15 ASP 32 H -0.01 0.36 0.11 -0.55 8.40 8.31 2nwmA15 ASP 32 HA -0.02 0.08 0.27 -0.75 4.63 4.20 2nwmA15 ASP 32 HB2 -0.01 0.05 0.08 -0.04 2.71 2.79 2nwmA15 ASP 32 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 2nwmA15 LYS 33 H 0.00 -0.03 -0.54 -0.55 8.42 7.30 2nwmA15 LYS 33 HA -0.01 0.08 0.32 -0.75 4.32 3.96 2nwmA15 LYS 33 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 2nwmA15 LYS 33 HB3 0.02 0.06 -0.08 -0.04 1.79 1.74 2nwmA15 LYS 33 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2nwmA15 LYS 33 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 2nwmA15 LYS 33 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2nwmA15 LYS 33 HD3 0.03 0.00 -0.03 -0.04 1.68 1.63 2nwmA15 LYS 33 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2nwmA15 LYS 33 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2nwmA15 ASN 34 H 0.02 -0.01 -0.13 -0.55 8.53 7.87 2nwmA15 ASN 34 HA -0.09 0.06 0.20 -0.75 4.76 4.17 2nwmA15 ASN 34 HB2 -0.24 -0.08 0.23 -0.04 2.88 2.74 2nwmA15 ASN 34 HB3 -0.12 0.24 0.43 -0.04 2.79 3.30 2nwmA15 ASN 34 HD21 -0.03 -0.06 -0.21 -0.04 7.03 6.68 2nwmA15 ASN 34 HD22 -0.05 0.59 -0.29 -0.04 7.74 7.94 2nwmA15 TRP 35 H 0.09 0.26 0.10 -0.55 7.97 7.87 2nwmA15 TRP 35 HA -0.13 -0.04 0.63 -0.75 4.62 4.32 2nwmA15 TRP 35 HB2 -0.06 -0.05 -0.30 -0.04 3.23 2.77 2nwmA15 TRP 35 HB3 -0.07 0.01 -0.04 -0.04 3.23 3.09 2nwmA15 TRP 35 HD1 -0.12 -0.08 -0.15 -0.04 7.22 6.82 2nwmA15 TRP 35 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 2nwmA15 TRP 35 HE3 -0.03 -0.03 -0.09 -0.04 7.59 7.39 2nwmA15 TRP 35 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 2nwmA15 TRP 35 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.03 2nwmA15 TRP 35 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2nwmA15 LEU 36 H 0.07 0.14 0.15 -0.55 8.37 8.18 2nwmA15 LEU 36 HA -0.07 -0.01 0.81 -0.75 4.35 4.33 2nwmA15 LEU 36 HB2 -0.12 -0.08 0.04 -0.04 1.64 1.44 2nwmA15 LEU 36 HB3 -0.36 0.24 0.07 -0.04 1.64 1.55 2nwmA15 LEU 36 HG -0.21 0.09 -0.08 -0.04 1.64 1.41 2nwmA15 LEU 36 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.82 2nwmA15 LEU 36 HD23 -0.28 0.01 -0.18 -0.04 0.89 0.40 2nwmA15 GLU 37 H -0.12 0.33 0.30 -0.55 8.60 8.57 2nwmA15 GLU 37 HA -0.17 0.15 1.03 -0.75 4.29 4.54 2nwmA15 GLU 37 HB2 -0.13 0.02 -0.07 -0.04 2.09 1.87 2nwmA15 GLU 37 HB3 -0.08 -0.05 0.17 -0.04 1.99 1.99 2nwmA15 GLU 37 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.10 2nwmA15 GLU 37 HG3 -0.05 0.07 0.04 -0.04 2.34 2.35 2nwmA15 GLY 38 H -0.05 0.36 0.22 -0.55 8.43 8.41 2nwmA15 GLY 38 HA2 0.07 -0.14 0.91 -0.51 4.01 4.34 2nwmA15 GLY 38 HA3 0.07 0.05 0.25 -0.51 4.01 3.87 2nwmA15 GLU 39 H 0.15 0.94 0.36 -0.55 8.60 9.50 2nwmA15 GLU 39 HA 0.14 0.03 0.86 -0.75 4.29 4.57 2nwmA15 GLU 39 HB2 0.07 0.01 0.02 -0.04 2.09 2.14 2nwmA15 GLU 39 HB3 0.06 -0.03 -0.02 -0.04 1.99 1.95 2nwmA15 GLU 39 HG2 0.04 -0.09 -0.12 -0.04 2.34 2.13 2nwmA15 GLU 39 HG3 0.08 0.14 0.08 -0.04 2.34 2.61 2nwmA15 HIS 40 H 0.19 0.72 0.17 -0.55 8.41 8.94 2nwmA15 HIS 40 HA 0.22 0.04 0.81 -0.75 4.63 4.94 2nwmA15 HIS 40 HB2 0.13 0.02 -0.24 -0.04 3.26 3.14 2nwmA15 HIS 40 HB3 0.10 0.03 0.02 -0.04 3.20 3.30 2nwmA15 HIS 40 HD2 0.19 -0.02 -0.12 -0.04 6.97 6.98 2nwmA15 HIS 40 HE1 0.03 0.05 0.12 -0.04 7.75 7.91 2nwmA15 HIS 41 H 0.28 0.19 0.16 -0.55 8.41 8.49 2nwmA15 HIS 41 HA 0.08 0.06 0.36 -0.75 4.63 4.37 2nwmA15 HIS 41 HB2 0.25 -0.03 -0.28 -0.04 3.26 3.16 2nwmA15 HIS 41 HB3 0.08 0.07 0.28 -0.04 3.20 3.58 2nwmA15 HIS 41 HD2 0.03 0.01 0.07 -0.04 6.97 7.03 2nwmA15 HIS 41 HE1 0.06 0.01 0.03 -0.04 7.75 7.80 2nwmA15 GLY 42 H 0.04 0.05 -0.26 -0.55 8.43 7.71 2nwmA15 GLY 42 HA2 -0.02 -0.00 0.26 -0.51 4.01 3.74 2nwmA15 GLY 42 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 2nwmA15 ARG 43 H 0.12 0.41 -0.67 -0.55 8.46 7.78 2nwmA15 ARG 43 HA 0.05 0.12 0.66 -0.75 4.34 4.41 2nwmA15 ARG 43 HB2 0.09 0.09 0.08 -0.04 1.90 2.12 2nwmA15 ARG 43 HB3 0.10 -0.04 -0.03 -0.04 1.80 1.79 2nwmA15 ARG 43 HG2 0.04 -0.04 0.12 -0.04 1.67 1.75 2nwmA15 ARG 43 HG3 0.04 -0.01 0.04 -0.04 1.67 1.69 2nwmA15 ARG 43 HD2 0.06 0.11 -0.10 -0.04 3.22 3.25 2nwmA15 ARG 43 HD3 0.04 0.02 0.09 -0.04 3.22 3.32 2nwmA15 LEU 44 H 0.05 0.17 0.18 -0.55 8.37 8.22 2nwmA15 LEU 44 HA 0.06 0.12 0.91 -0.75 4.35 4.69 2nwmA15 LEU 44 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 2nwmA15 LEU 44 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 2nwmA15 LEU 44 HG 0.01 0.07 -0.16 -0.04 1.64 1.52 2nwmA15 LEU 44 HD13 0.02 0.04 0.02 -0.04 0.93 0.97 2nwmA15 LEU 44 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 2nwmA15 GLY 45 H 0.10 0.67 0.33 -0.55 8.43 8.99 2nwmA15 GLY 45 HA2 0.12 0.23 0.66 -0.51 4.01 4.52 2nwmA15 GLY 45 HA3 0.19 -0.06 0.13 -0.51 4.01 3.75 2nwmA15 ILE 46 H 0.10 0.41 0.19 -0.55 8.25 8.40 2nwmA15 ILE 46 HA -0.10 0.09 1.03 -0.75 4.18 4.44 2nwmA15 ILE 46 HB -0.13 0.06 0.03 -0.04 1.89 1.82 2nwmA15 ILE 46 HG12 -0.09 -0.19 0.03 -0.04 1.49 1.20 2nwmA15 ILE 46 HG13 -0.05 0.08 -0.11 -0.04 1.21 1.08 2nwmA15 ILE 46 HG23 -0.36 -0.04 -0.00 -0.04 0.93 0.49 2nwmA15 ILE 46 HD13 -0.19 -0.01 -0.04 -0.04 0.88 0.60 2nwmA15 PHE 47 H -0.39 0.42 0.17 -0.55 8.34 8.00 2nwmA15 PHE 47 HA 0.21 0.08 0.58 -0.75 4.62 4.74 2nwmA15 PHE 47 HB2 0.31 0.05 -0.03 -0.04 3.15 3.44 2nwmA15 PHE 47 HB3 0.20 0.12 -0.04 -0.04 3.06 3.30 2nwmA15 PHE 47 HD2 0.17 0.03 -0.52 -0.04 7.28 6.92 2nwmA15 PHE 47 HE2 0.11 0.01 -0.24 -0.04 7.38 7.23 2nwmA15 PHE 47 HZ 0.09 -0.00 -0.19 -0.04 7.32 7.18 2nwmA15 PRO 48 HA 0.00 -0.00 0.47 -0.51 4.44 4.40 2nwmA15 PRO 48 HB2 -0.54 -0.08 0.02 -0.04 2.28 1.64 2nwmA15 PRO 48 HB3 -0.37 0.14 0.16 -0.04 2.02 1.92 2nwmA15 PRO 48 HG2 -0.71 0.04 0.09 -0.04 2.03 1.41 2nwmA15 PRO 48 HG3 -0.12 0.08 0.10 -0.04 2.03 2.04 2nwmA15 PRO 48 HD2 0.31 0.14 0.23 -0.04 3.68 4.32 2nwmA15 PRO 48 HD3 0.40 0.14 0.16 -0.04 3.65 4.31 2nwmA15 ALA 49 H -0.13 0.12 0.10 -0.55 8.40 7.94 2nwmA15 ALA 49 HA -0.10 0.13 0.36 -0.75 4.34 3.98 2nwmA15 ALA 49 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.29 2nwmA15 ASN 50 H -0.35 0.00 -0.57 -0.55 8.53 7.06 2nwmA15 ASN 50 HA -0.15 0.09 0.32 -0.75 4.76 4.26 2nwmA15 ASN 50 HB2 -0.30 -0.06 0.03 -0.04 2.88 2.52 2nwmA15 ASN 50 HB3 -0.27 0.05 -0.10 -0.04 2.79 2.42 2nwmA15 ASN 50 HD21 -0.14 -0.05 -0.00 -0.04 7.03 6.79 2nwmA15 ASN 50 HD22 -0.10 0.02 0.02 -0.04 7.74 7.64 2nwmA15 TYR 51 H -0.52 0.20 -0.69 -0.55 8.29 6.73 2nwmA15 TYR 51 HA -0.17 0.23 0.77 -0.75 4.56 4.63 2nwmA15 TYR 51 HB2 0.13 -0.08 0.14 -0.04 3.06 3.21 2nwmA15 TYR 51 HB3 -0.35 0.03 -0.12 -0.04 2.98 2.50 2nwmA15 TYR 51 HD2 -0.25 -0.03 -0.21 -0.04 7.15 6.63 2nwmA15 TYR 51 HE2 -1.17 -0.04 -0.07 -0.04 6.85 5.52 2nwmA15 VAL 52 H 0.10 0.51 -0.10 -0.55 8.24 8.20 2nwmA15 VAL 52 HA 0.30 0.12 0.83 -0.75 4.13 4.64 2nwmA15 VAL 52 HB 0.41 0.03 -0.22 -0.04 2.12 2.30 2nwmA15 VAL 52 HG13 0.05 0.05 -0.10 -0.04 0.97 0.93 2nwmA15 VAL 52 HG23 0.29 0.00 -0.18 -0.04 0.95 1.02 2nwmA15 GLU 53 H 0.15 0.23 0.01 -0.55 8.60 8.44 2nwmA15 GLU 53 HA 0.08 0.17 0.91 -0.75 4.29 4.69 2nwmA15 GLU 53 HB2 0.10 0.01 -0.12 -0.04 2.09 2.04 2nwmA15 GLU 53 HB3 0.06 0.00 -0.04 -0.04 1.99 1.97 2nwmA15 GLU 53 HG2 0.05 0.06 -0.06 -0.04 2.34 2.34 2nwmA15 GLU 53 HG3 0.07 0.02 0.05 -0.04 2.34 2.44 2nwmA15 VAL 54 H 0.04 0.17 0.10 -0.55 8.24 8.00 2nwmA15 VAL 54 HA 0.03 0.06 0.62 -0.75 4.13 4.09 2nwmA15 VAL 54 HB 0.02 0.01 0.16 -0.04 2.12 2.27 2nwmA15 VAL 54 HG13 0.01 0.01 -0.07 -0.04 0.97 0.89 2nwmA15 VAL 54 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.86 2nwmA15 LEU 55 H 0.02 0.28 0.21 -0.55 8.37 8.33 2nwmA15 LEU 55 HA 0.01 0.05 0.45 -0.75 4.35 4.11 2nwmA15 LEU 55 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 2nwmA15 LEU 55 HB3 0.01 0.13 0.16 -0.04 1.64 1.90 2nwmA15 LEU 55 HG 0.02 -0.02 -0.22 -0.04 1.64 1.38 2nwmA15 LEU 55 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2nwmA15 LEU 55 HD23 0.03 -0.04 -0.39 -0.04 0.89 0.44 2nwmA15 PRO 56 HA -0.04 -0.05 0.56 -0.51 4.44 4.40 2nwmA15 PRO 56 HB2 0.01 0.09 0.13 -0.04 2.28 2.47 2nwmA15 PRO 56 HB3 -0.00 0.04 0.27 -0.04 2.02 2.29 2nwmA15 PRO 56 HG2 0.01 0.12 0.18 -0.04 2.03 2.30 2nwmA15 PRO 56 HG3 0.01 -0.12 0.29 -0.04 2.03 2.18 2nwmA15 PRO 56 HD2 0.01 0.13 0.20 -0.04 3.68 3.97 2nwmA15 PRO 56 HD3 0.01 0.03 0.20 -0.04 3.65 3.85 2nwmA15 LEU 57 H -0.06 0.08 0.09 -0.55 8.37 7.93 2nwmA15 LEU 57 HA -0.01 0.24 0.79 -0.75 4.35 4.61 2nwmA15 LEU 57 HB2 -0.05 -0.04 0.08 -0.04 1.64 1.58 2nwmA15 LEU 57 HB3 -0.02 -0.00 0.18 -0.04 1.64 1.75 2nwmA15 LEU 57 HG -0.02 0.16 -0.14 -0.04 1.64 1.59 2nwmA15 LEU 57 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.69 2nwmA15 LEU 57 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2nwmA15 GLU 58 H 0.00 0.18 -0.52 -0.55 8.60 7.71 2nwmA15 GLU 58 HA 0.02 0.25 0.70 -0.75 4.29 4.51 2nwmA15 GLU 58 HB2 0.05 -0.03 -0.20 -0.04 2.09 1.87 2nwmA15 GLU 58 HB3 0.05 0.10 -0.02 -0.04 1.99 2.08 2nwmA15 GLU 58 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 2nwmA15 GLU 58 HG3 0.05 0.01 0.03 -0.04 2.34 2.39