============================================================================= 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 -7.717 -1.406 6.166 -99.200 -91.000 PHE 10 1.000 -2.713 4.798 6.999 -99.200 -91.000 TYR 27 0.840 5.867 -3.564 -8.164 -99.200 -91.000 HIS 29 0.900 10.929 -1.603 -4.612 -99.200 -91.000 TRP 36 1.040 6.541 2.394 7.495 -99.200 -91.000 TRP6 36 1.020 7.857 3.375 9.190 -99.200 -91.000 HIS 41 0.900 0.183 7.268 -6.363 -99.200 -91.000 HIS 42 0.900 0.817 8.155 -13.918 -99.200 -91.000 PHE 48 1.000 0.359 1.612 1.426 -99.200 -91.000 TYR 52 0.840 -3.733 1.339 9.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA14 MET 0 HA 0.06 -0.13 0.19 -0.75 4.52 3.89 2nwmA14 MET 0 HB2 0.15 -0.02 0.06 -0.04 2.15 2.30 2nwmA14 MET 0 HB3 0.29 0.04 0.06 -0.04 2.03 2.37 2nwmA14 MET 0 HG2 0.04 -0.02 -0.03 -0.04 2.63 2.58 2nwmA14 MET 0 HG3 0.05 -0.02 0.02 -0.04 2.56 2.57 2nwmA14 MET 0 HE3 0.04 -0.00 0.00 -0.04 2.10 2.09 2nwmA14 LYS 1 H -0.00 0.05 0.05 -0.55 8.42 7.96 2nwmA14 LYS 1 HA -0.06 -0.06 0.42 -0.75 4.32 3.87 2nwmA14 LYS 1 HB2 -0.19 0.12 -0.38 -0.04 1.87 1.38 2nwmA14 LYS 1 HB3 -0.24 -0.02 0.17 -0.04 1.79 1.67 2nwmA14 LYS 1 HG2 -0.11 -0.01 -0.03 -0.04 1.46 1.27 2nwmA14 LYS 1 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 2nwmA14 LYS 1 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2nwmA14 LYS 1 HD3 -0.04 -0.06 -0.11 -0.04 1.68 1.43 2nwmA14 LYS 1 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.81 2nwmA14 LYS 1 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2nwmA14 ALA 2 H -0.03 0.03 0.18 -0.55 8.40 8.04 2nwmA14 ALA 2 HA -0.02 0.35 1.01 -0.75 4.34 4.93 2nwmA14 ALA 2 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.35 2nwmA14 ALA 3 H 0.02 0.38 0.25 -0.55 8.40 8.50 2nwmA14 ALA 3 HA 0.00 0.09 0.93 -0.75 4.34 4.61 2nwmA14 ALA 3 HB3 0.03 -0.00 -0.12 -0.04 1.41 1.28 2nwmA14 ARG 4 H -0.01 0.30 0.18 -0.55 8.46 8.38 2nwmA14 ARG 4 HA -0.02 0.21 0.87 -0.75 4.34 4.64 2nwmA14 ARG 4 HB2 -0.01 0.00 -0.02 -0.04 1.90 1.84 2nwmA14 ARG 4 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 2nwmA14 ARG 4 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.59 2nwmA14 ARG 4 HG3 -0.02 0.02 -0.15 -0.04 1.67 1.47 2nwmA14 ARG 4 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 2nwmA14 ARG 4 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2nwmA14 LEU 5 H -0.07 0.38 0.17 -0.55 8.37 8.30 2nwmA14 LEU 5 HA -0.23 0.10 0.50 -0.75 4.35 3.97 2nwmA14 LEU 5 HB2 -0.15 0.22 0.09 -0.04 1.64 1.76 2nwmA14 LEU 5 HB3 -0.15 -0.20 -0.11 -0.04 1.64 1.14 2nwmA14 LEU 5 HG -0.47 -0.12 -0.01 -0.04 1.64 0.99 2nwmA14 LEU 5 HD13 -0.31 0.05 -0.03 -0.04 0.93 0.59 2nwmA14 LEU 5 HD23 -0.16 -0.03 -0.42 -0.04 0.89 0.24 2nwmA14 LYS 6 H -0.58 0.24 0.10 -0.55 8.42 7.62 2nwmA14 LYS 6 HA -0.03 0.16 0.84 -0.75 4.32 4.54 2nwmA14 LYS 6 HB2 -0.01 0.03 -0.02 -0.04 1.87 1.83 2nwmA14 LYS 6 HB3 0.24 0.01 0.11 -0.04 1.79 2.12 2nwmA14 LYS 6 HG2 0.06 -0.02 0.00 -0.04 1.46 1.47 2nwmA14 LYS 6 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2nwmA14 LYS 6 HD2 -0.00 0.01 -0.16 -0.04 1.69 1.49 2nwmA14 LYS 6 HD3 -0.03 0.05 -0.20 -0.04 1.68 1.47 2nwmA14 LYS 6 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 2nwmA14 LYS 6 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 2nwmA14 PHE 7 H -0.39 0.05 -0.12 -0.55 8.34 7.33 2nwmA14 PHE 7 HA 0.02 -0.03 0.43 -0.75 4.62 4.28 2nwmA14 PHE 7 HB2 0.03 0.07 0.01 -0.04 3.15 3.23 2nwmA14 PHE 7 HB3 -0.00 0.17 0.18 -0.04 3.06 3.37 2nwmA14 PHE 7 HD2 0.03 0.15 -0.27 -0.04 7.28 7.15 2nwmA14 PHE 7 HE2 -0.17 -0.02 -0.06 -0.04 7.38 7.10 2nwmA14 PHE 7 HZ -0.15 0.20 -0.01 -0.04 7.32 7.31 2nwmA14 ASP 8 H 0.10 0.04 0.12 -0.55 8.40 8.11 2nwmA14 ASP 8 HA 0.03 0.23 0.50 -0.75 4.63 4.64 2nwmA14 ASP 8 HB2 0.04 -0.15 0.20 -0.04 2.71 2.76 2nwmA14 ASP 8 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 2nwmA14 PHE 9 H 0.09 0.39 0.33 -0.55 8.34 8.60 2nwmA14 PHE 9 HA 0.11 0.14 0.95 -0.75 4.62 5.07 2nwmA14 PHE 9 HB2 0.13 0.16 -0.01 -0.04 3.15 3.38 2nwmA14 PHE 9 HB3 -0.11 -0.02 0.14 -0.04 3.06 3.03 2nwmA14 PHE 9 HD2 0.04 0.06 0.00 -0.04 7.28 7.34 2nwmA14 PHE 9 HE2 -0.35 -0.05 0.04 -0.04 7.38 6.98 2nwmA14 PHE 9 HZ -0.37 -0.06 0.06 -0.04 7.32 6.91 2nwmA14 GLN 10 H -0.46 0.19 0.09 -0.55 8.47 7.75 2nwmA14 GLN 10 HA -0.22 0.08 0.72 -0.75 4.36 4.19 2nwmA14 GLN 10 HB2 -0.16 -0.01 0.04 -0.04 2.15 1.98 2nwmA14 GLN 10 HB3 -0.26 0.01 0.01 -0.04 2.02 1.75 2nwmA14 GLN 10 HG2 -0.12 0.00 -0.02 -0.04 2.40 2.23 2nwmA14 GLN 10 HG3 -0.08 -0.02 -0.05 -0.04 2.39 2.19 2nwmA14 GLN 10 HE21 -0.16 0.07 -0.58 -0.04 6.97 6.25 2nwmA14 GLN 10 HE22 -0.09 0.00 -0.16 -0.04 7.69 7.41 2nwmA14 ALA 11 H -0.20 0.13 -0.02 -0.55 8.40 7.77 2nwmA14 ALA 11 HA -0.20 -0.03 0.28 -0.75 4.34 3.64 2nwmA14 ALA 11 HB3 -0.02 0.04 -0.32 -0.04 1.41 1.07 2nwmA14 GLN 12 H -0.17 0.10 0.27 -0.55 8.47 8.13 2nwmA14 GLN 12 HA -0.09 0.10 0.44 -0.75 4.36 4.06 2nwmA14 GLN 12 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.11 2nwmA14 GLN 12 HB3 -0.05 0.00 0.09 -0.04 2.02 2.02 2nwmA14 GLN 12 HG2 -0.23 0.15 0.12 -0.04 2.40 2.40 2nwmA14 GLN 12 HG3 -0.09 -0.05 0.19 -0.04 2.39 2.40 2nwmA14 GLN 12 HE21 -0.05 0.01 0.04 -0.04 6.97 6.93 2nwmA14 GLN 12 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.64 2nwmA14 SER 13 H 0.04 -0.01 0.01 -0.55 8.46 7.95 2nwmA14 SER 13 HA 0.03 0.28 0.84 -0.75 4.49 4.89 2nwmA14 SER 13 HB2 0.11 0.01 0.06 -0.04 3.95 4.08 2nwmA14 SER 13 HB3 0.13 -0.15 0.05 -0.04 3.93 3.92 2nwmA14 PRO 14 HA 0.03 0.13 0.34 -0.51 4.44 4.43 2nwmA14 PRO 14 HB2 0.03 0.01 0.01 -0.04 2.28 2.28 2nwmA14 PRO 14 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2nwmA14 PRO 14 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2nwmA14 PRO 14 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2nwmA14 PRO 14 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 2nwmA14 PRO 14 HD3 0.03 0.22 0.26 -0.04 3.65 4.11 2nwmA14 LYS 15 H 0.07 -0.03 -0.36 -0.55 8.42 7.54 2nwmA14 LYS 15 HA 0.06 0.14 0.53 -0.75 4.32 4.29 2nwmA14 LYS 15 HB2 0.05 -0.00 0.03 -0.04 1.87 1.91 2nwmA14 LYS 15 HB3 0.05 -0.02 0.05 -0.04 1.79 1.83 2nwmA14 LYS 15 HG2 0.13 -0.15 -0.02 -0.04 1.46 1.37 2nwmA14 LYS 15 HG3 0.15 0.01 -0.18 -0.04 1.46 1.40 2nwmA14 LYS 15 HD2 0.07 0.01 -0.00 -0.04 1.69 1.72 2nwmA14 LYS 15 HD3 0.17 -0.01 -0.02 -0.04 1.68 1.78 2nwmA14 LYS 15 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2nwmA14 LYS 15 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2nwmA14 GLU 16 H 0.11 0.02 -0.28 -0.55 8.60 7.90 2nwmA14 GLU 16 HA 0.22 0.18 0.56 -0.75 4.29 4.49 2nwmA14 GLU 16 HB2 0.09 0.12 0.12 -0.04 2.09 2.38 2nwmA14 GLU 16 HB3 0.14 -0.03 0.12 -0.04 1.99 2.19 2nwmA14 GLU 16 HG2 0.33 0.29 0.08 -0.04 2.34 3.01 2nwmA14 GLU 16 HG3 0.23 -0.12 0.07 -0.04 2.34 2.48 2nwmA14 LEU 17 H 0.23 0.31 0.19 -0.55 8.37 8.55 2nwmA14 LEU 17 HA 0.06 0.21 0.92 -0.75 4.35 4.78 2nwmA14 LEU 17 HB2 0.14 0.07 -0.02 -0.04 1.64 1.79 2nwmA14 LEU 17 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.55 2nwmA14 LEU 17 HG -0.06 0.05 -0.13 -0.04 1.64 1.47 2nwmA14 LEU 17 HD13 0.19 0.04 -0.00 -0.04 0.93 1.12 2nwmA14 LEU 17 HD23 -0.41 -0.02 -0.22 -0.04 0.89 0.20 2nwmA14 THR 18 H -0.01 0.20 0.15 -0.55 8.28 8.07 2nwmA14 THR 18 HA -0.07 0.38 0.98 -0.75 4.39 4.93 2nwmA14 THR 18 HB -0.04 0.01 0.18 -0.04 4.32 4.43 2nwmA14 THR 18 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.04 2nwmA14 LEU 19 H -0.07 0.33 0.31 -0.55 8.37 8.39 2nwmA14 LEU 19 HA -0.07 0.15 0.78 -0.75 4.35 4.45 2nwmA14 LEU 19 HB2 -0.12 0.02 0.02 -0.04 1.64 1.52 2nwmA14 LEU 19 HB3 -0.17 0.05 -0.26 -0.04 1.64 1.22 2nwmA14 LEU 19 HG -0.19 -0.06 -0.19 -0.04 1.64 1.16 2nwmA14 LEU 19 HD13 -0.29 0.01 -0.18 -0.04 0.93 0.43 2nwmA14 LEU 19 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.31 2nwmA14 GLN 20 H -0.04 0.17 0.13 -0.55 8.47 8.17 2nwmA14 GLN 20 HA -0.01 0.07 0.84 -0.75 4.36 4.50 2nwmA14 GLN 20 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 2nwmA14 GLN 20 HB3 -0.01 0.16 -0.01 -0.04 2.02 2.12 2nwmA14 GLN 20 HG2 0.01 -0.07 0.13 -0.04 2.40 2.42 2nwmA14 GLN 20 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2nwmA14 GLN 20 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 2nwmA14 GLN 20 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2nwmA14 LYS 21 H -0.01 0.06 0.10 -0.55 8.42 8.02 2nwmA14 LYS 21 HA -0.07 0.00 0.18 -0.75 4.32 3.68 2nwmA14 LYS 21 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 2nwmA14 LYS 21 HB3 -0.00 0.06 -0.09 -0.04 1.79 1.72 2nwmA14 LYS 21 HG2 -0.03 0.25 -0.05 -0.04 1.46 1.58 2nwmA14 LYS 21 HG3 -0.00 -0.16 -0.44 -0.04 1.46 0.81 2nwmA14 LYS 21 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 2nwmA14 LYS 21 HD3 0.01 0.06 0.01 -0.04 1.68 1.72 2nwmA14 LYS 21 HE2 0.05 -0.09 -0.11 -0.04 2.99 2.79 2nwmA14 LYS 21 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2nwmA14 GLY 22 H -0.04 0.35 0.15 -0.55 8.43 8.34 2nwmA14 GLY 22 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 2nwmA14 GLY 22 HA3 -0.01 0.13 0.60 -0.51 4.01 4.22 2nwmA14 ASP 23 H -0.05 0.16 -0.27 -0.55 8.40 7.69 2nwmA14 ASP 23 HA -0.01 0.11 0.73 -0.75 4.63 4.71 2nwmA14 ASP 23 HB2 -0.07 0.09 0.08 -0.04 2.71 2.77 2nwmA14 ASP 23 HB3 -0.05 0.01 -0.07 -0.04 2.70 2.54 2nwmA14 ILE 24 H 0.01 0.18 0.21 -0.55 8.25 8.10 2nwmA14 ILE 24 HA 0.01 0.38 1.09 -0.75 4.18 4.92 2nwmA14 ILE 24 HB 0.03 -0.00 -0.00 -0.04 1.89 1.87 2nwmA14 ILE 24 HG12 0.02 0.02 0.04 -0.04 1.49 1.53 2nwmA14 ILE 24 HG13 0.02 -0.06 0.23 -0.04 1.21 1.36 2nwmA14 ILE 24 HG23 0.00 -0.03 -0.26 -0.04 0.93 0.60 2nwmA14 ILE 24 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 2nwmA14 VAL 25 H 0.06 0.34 0.27 -0.55 8.24 8.36 2nwmA14 VAL 25 HA 0.12 0.19 0.91 -0.75 4.13 4.59 2nwmA14 VAL 25 HB 0.19 0.04 0.06 -0.04 2.12 2.36 2nwmA14 VAL 25 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.62 2nwmA14 VAL 25 HG23 0.23 -0.00 -0.18 -0.04 0.95 0.96 2nwmA14 TYR 26 H 0.24 0.30 0.27 -0.55 8.29 8.55 2nwmA14 TYR 26 HA 0.05 0.26 0.90 -0.75 4.56 5.02 2nwmA14 TYR 26 HB2 0.05 -0.03 0.12 -0.04 3.06 3.16 2nwmA14 TYR 26 HB3 0.08 -0.08 0.23 -0.04 2.98 3.17 2nwmA14 TYR 26 HD2 0.07 -0.11 -0.14 -0.04 7.15 6.93 2nwmA14 TYR 26 HE2 -0.03 -0.06 0.03 -0.04 6.85 6.75 2nwmA14 ILE 27 H -0.31 0.36 0.28 -0.55 8.25 8.03 2nwmA14 ILE 27 HA -0.03 0.24 0.79 -0.75 4.18 4.42 2nwmA14 ILE 27 HB -0.19 0.03 0.01 -0.04 1.89 1.70 2nwmA14 ILE 27 HG12 -0.04 -0.06 -0.14 -0.04 1.49 1.21 2nwmA14 ILE 27 HG13 -0.01 0.01 -0.15 -0.04 1.21 1.02 2nwmA14 ILE 27 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.62 2nwmA14 ILE 27 HD13 -0.06 0.09 -0.08 -0.04 0.88 0.79 2nwmA14 HIS 28 H 0.05 0.73 0.39 -0.55 8.41 9.04 2nwmA14 HIS 28 HA 0.02 0.23 0.89 -0.75 4.63 5.02 2nwmA14 HIS 28 HB2 0.07 0.04 -0.10 -0.04 3.26 3.24 2nwmA14 HIS 28 HB3 0.00 -0.09 -0.01 -0.04 3.20 3.06 2nwmA14 HIS 28 HD2 0.21 0.04 -0.10 -0.04 6.97 7.08 2nwmA14 HIS 28 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2nwmA14 LYS 29 H 0.02 0.10 0.32 -0.55 8.42 8.31 2nwmA14 LYS 29 HA -0.01 0.22 0.76 -0.75 4.32 4.54 2nwmA14 LYS 29 HB2 -0.00 0.01 -0.03 -0.04 1.87 1.81 2nwmA14 LYS 29 HB3 0.05 0.13 -0.13 -0.04 1.79 1.80 2nwmA14 LYS 29 HG2 -0.01 0.07 -0.07 -0.04 1.46 1.42 2nwmA14 LYS 29 HG3 -0.03 -0.27 0.18 -0.04 1.46 1.29 2nwmA14 LYS 29 HD2 -0.03 -0.04 -0.28 -0.04 1.69 1.30 2nwmA14 LYS 29 HD3 -0.06 0.07 -0.13 -0.04 1.68 1.52 2nwmA14 LYS 29 HE2 -0.17 0.06 -0.16 -0.04 2.99 2.68 2nwmA14 LYS 29 HE3 -0.13 -0.12 -0.42 -0.04 2.99 2.28 2nwmA14 GLU 30 H -0.02 0.24 0.09 -0.55 8.60 8.36 2nwmA14 GLU 30 HA -0.02 0.17 1.04 -0.75 4.29 4.74 2nwmA14 GLU 30 HB2 -0.01 0.00 0.18 -0.04 2.09 2.22 2nwmA14 GLU 30 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.98 2nwmA14 GLU 30 HG2 -0.04 0.05 -0.13 -0.04 2.34 2.19 2nwmA14 GLU 30 HG3 -0.05 -0.12 -0.41 -0.04 2.34 1.71 2nwmA14 VAL 31 H 0.03 0.48 0.27 -0.55 8.24 8.47 2nwmA14 VAL 31 HA 0.04 0.13 0.89 -0.75 4.13 4.44 2nwmA14 VAL 31 HB 0.19 -0.25 0.29 -0.04 2.12 2.30 2nwmA14 VAL 31 HG13 0.11 0.00 0.00 -0.04 0.97 1.04 2nwmA14 VAL 31 HG23 0.06 0.04 -0.35 -0.04 0.95 0.66 2nwmA14 ASP 32 H 0.03 0.32 0.14 -0.55 8.40 8.35 2nwmA14 ASP 32 HA 0.03 0.10 0.32 -0.75 4.63 4.32 2nwmA14 ASP 32 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 2nwmA14 ASP 32 HB3 0.02 0.02 -0.02 -0.04 2.70 2.68 2nwmA14 LYS 33 H 0.06 -0.04 -0.47 -0.55 8.42 7.42 2nwmA14 LYS 33 HA 0.03 0.11 0.40 -0.75 4.32 4.11 2nwmA14 LYS 33 HB2 0.08 -0.07 0.06 -0.04 1.87 1.90 2nwmA14 LYS 33 HB3 0.09 0.03 -0.06 -0.04 1.79 1.80 2nwmA14 LYS 33 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 2nwmA14 LYS 33 HG3 0.06 0.01 -0.01 -0.04 1.46 1.48 2nwmA14 LYS 33 HD2 0.03 0.00 -0.03 -0.04 1.69 1.66 2nwmA14 LYS 33 HD3 0.03 0.05 0.07 -0.04 1.68 1.79 2nwmA14 LYS 33 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2nwmA14 LYS 33 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 2nwmA14 ASN 34 H 0.10 0.01 -0.06 -0.55 8.53 8.03 2nwmA14 ASN 34 HA -0.00 -0.02 0.30 -0.75 4.76 4.28 2nwmA14 ASN 34 HB2 -0.05 0.05 -0.43 -0.04 2.88 2.41 2nwmA14 ASN 34 HB3 -0.22 -0.05 0.20 -0.04 2.79 2.68 2nwmA14 ASN 34 HD21 -0.00 -0.09 0.12 -0.04 7.03 7.02 2nwmA14 ASN 34 HD22 -0.01 0.65 0.40 -0.04 7.74 8.74 2nwmA14 TRP 35 H 0.15 0.63 0.38 -0.55 7.97 8.57 2nwmA14 TRP 35 HA -0.04 0.15 0.57 -0.75 4.62 4.54 2nwmA14 TRP 35 HB2 -0.01 -0.08 -0.27 -0.04 3.23 2.83 2nwmA14 TRP 35 HB3 -0.03 0.01 -0.07 -0.04 3.23 3.09 2nwmA14 TRP 35 HD1 -0.06 -0.00 -0.05 -0.04 7.22 7.07 2nwmA14 TRP 35 HE1 0.03 -0.01 -0.10 -0.04 10.20 10.07 2nwmA14 TRP 35 HE3 0.00 -0.06 -0.11 -0.04 7.59 7.38 2nwmA14 TRP 35 HZ2 0.02 -0.02 -0.03 -0.04 7.44 7.37 2nwmA14 TRP 35 HZ3 0.01 -0.00 -0.04 -0.04 7.13 7.05 2nwmA14 TRP 35 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 2nwmA14 LEU 36 H 0.32 0.32 0.22 -0.55 8.37 8.68 2nwmA14 LEU 36 HA -0.02 0.01 0.54 -0.75 4.35 4.13 2nwmA14 LEU 36 HB2 -0.10 0.12 0.29 -0.04 1.64 1.91 2nwmA14 LEU 36 HB3 -0.06 -0.04 -0.29 -0.04 1.64 1.21 2nwmA14 LEU 36 HG -0.64 0.03 -0.14 -0.04 1.64 0.84 2nwmA14 LEU 36 HD13 -0.41 -0.05 -0.41 -0.04 0.93 0.02 2nwmA14 LEU 36 HD23 -0.22 0.03 -0.37 -0.04 0.89 0.29 2nwmA14 GLU 37 H -0.08 0.51 0.41 -0.55 8.60 8.89 2nwmA14 GLU 37 HA -0.10 0.20 1.10 -0.75 4.29 4.73 2nwmA14 GLU 37 HB2 -0.07 0.02 0.01 -0.04 2.09 2.01 2nwmA14 GLU 37 HB3 0.05 -0.25 0.23 -0.04 1.99 1.99 2nwmA14 GLU 37 HG2 -0.07 0.00 -0.06 -0.04 2.34 2.17 2nwmA14 GLU 37 HG3 -0.00 0.14 -0.12 -0.04 2.34 2.31 2nwmA14 GLY 38 H -0.02 0.29 0.29 -0.55 8.43 8.45 2nwmA14 GLY 38 HA2 0.12 0.36 0.90 -0.51 4.01 4.88 2nwmA14 GLY 38 HA3 0.12 0.01 0.28 -0.51 4.01 3.91 2nwmA14 GLU 39 H 0.22 0.37 0.30 -0.55 8.60 8.94 2nwmA14 GLU 39 HA 0.23 0.12 0.79 -0.75 4.29 4.67 2nwmA14 GLU 39 HB2 0.15 -0.03 -0.07 -0.04 2.09 2.10 2nwmA14 GLU 39 HB3 0.11 -0.09 -0.06 -0.04 1.99 1.91 2nwmA14 GLU 39 HG2 0.06 0.14 -0.14 -0.04 2.34 2.35 2nwmA14 GLU 39 HG3 0.09 -0.00 0.27 -0.04 2.34 2.66 2nwmA14 HIS 40 H 0.26 0.58 0.12 -0.55 8.41 8.83 2nwmA14 HIS 40 HA 0.08 0.10 0.84 -0.75 4.63 4.90 2nwmA14 HIS 40 HB2 0.08 0.03 0.03 -0.04 3.26 3.36 2nwmA14 HIS 40 HB3 0.09 0.05 -0.19 -0.04 3.20 3.11 2nwmA14 HIS 40 HD2 0.09 0.01 -0.24 -0.04 6.97 6.79 2nwmA14 HIS 40 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 2nwmA14 HIS 41 H 0.07 0.21 0.15 -0.55 8.41 8.30 2nwmA14 HIS 41 HA -0.03 0.06 0.36 -0.75 4.63 4.26 2nwmA14 HIS 41 HB2 -0.06 -0.03 -0.17 -0.04 3.26 2.97 2nwmA14 HIS 41 HB3 -0.16 0.09 0.23 -0.04 3.20 3.31 2nwmA14 HIS 41 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 2nwmA14 HIS 41 HE1 -0.01 0.00 0.02 -0.04 7.75 7.71 2nwmA14 GLY 42 H 0.04 0.05 -0.31 -0.55 8.43 7.67 2nwmA14 GLY 42 HA2 0.01 -0.00 0.26 -0.51 4.01 3.77 2nwmA14 GLY 42 HA3 0.00 0.13 0.52 -0.51 4.01 4.15 2nwmA14 ARG 43 H -0.13 0.45 -0.65 -0.55 8.46 7.58 2nwmA14 ARG 43 HA -0.04 0.09 0.59 -0.75 4.34 4.22 2nwmA14 ARG 43 HB2 -0.42 0.12 0.11 -0.04 1.90 1.67 2nwmA14 ARG 43 HB3 -0.34 -0.06 -0.05 -0.04 1.80 1.31 2nwmA14 ARG 43 HG2 -0.06 -0.02 0.08 -0.04 1.67 1.64 2nwmA14 ARG 43 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.58 2nwmA14 ARG 43 HD2 0.16 0.12 -0.05 -0.04 3.22 3.42 2nwmA14 ARG 43 HD3 0.05 -0.10 0.17 -0.04 3.22 3.29 2nwmA14 LEU 44 H 0.05 0.16 0.19 -0.55 8.37 8.22 2nwmA14 LEU 44 HA 0.09 0.13 0.89 -0.75 4.35 4.71 2nwmA14 LEU 44 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2nwmA14 LEU 44 HB3 0.04 0.01 0.20 -0.04 1.64 1.85 2nwmA14 LEU 44 HG 0.05 0.04 -0.09 -0.04 1.64 1.60 2nwmA14 LEU 44 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2nwmA14 LEU 44 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2nwmA14 GLY 45 H 0.15 0.56 0.29 -0.55 8.43 8.88 2nwmA14 GLY 45 HA2 0.18 0.25 0.73 -0.51 4.01 4.67 2nwmA14 GLY 45 HA3 0.22 -0.06 0.15 -0.51 4.01 3.81 2nwmA14 ILE 46 H 0.21 0.36 0.15 -0.55 8.25 8.42 2nwmA14 ILE 46 HA -0.03 0.15 1.03 -0.75 4.18 4.58 2nwmA14 ILE 46 HB 0.14 -0.03 -0.01 -0.04 1.89 1.95 2nwmA14 ILE 46 HG12 -0.04 -0.08 0.08 -0.04 1.49 1.41 2nwmA14 ILE 46 HG13 0.04 0.00 -0.20 -0.04 1.21 1.01 2nwmA14 ILE 46 HG23 0.04 -0.04 0.09 -0.04 0.93 0.98 2nwmA14 ILE 46 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 2nwmA14 PHE 47 H -0.27 0.38 0.18 -0.55 8.34 8.08 2nwmA14 PHE 47 HA 0.21 0.06 0.56 -0.75 4.62 4.70 2nwmA14 PHE 47 HB2 -0.13 0.08 -0.03 -0.04 3.15 3.03 2nwmA14 PHE 47 HB3 0.23 0.08 -0.03 -0.04 3.06 3.29 2nwmA14 PHE 47 HD2 0.03 0.05 -0.59 -0.04 7.28 6.72 2nwmA14 PHE 47 HE2 0.01 0.02 -0.28 -0.04 7.38 7.09 2nwmA14 PHE 47 HZ 0.01 -0.02 -0.23 -0.04 7.32 7.03 2nwmA14 PRO 48 HA -0.11 0.13 0.06 -0.51 4.44 4.00 2nwmA14 PRO 48 HB2 -0.06 -0.08 -0.02 -0.04 2.28 2.08 2nwmA14 PRO 48 HB3 -0.15 0.12 0.06 -0.04 2.02 2.00 2nwmA14 PRO 48 HG2 -0.66 0.06 0.08 -0.04 2.03 1.48 2nwmA14 PRO 48 HG3 -0.36 0.10 0.12 -0.04 2.03 1.86 2nwmA14 PRO 48 HD2 -0.65 0.15 0.16 -0.04 3.68 3.29 2nwmA14 PRO 48 HD3 0.08 0.10 0.21 -0.04 3.65 4.00 2nwmA14 ALA 49 H 0.05 0.07 -0.16 -0.55 8.40 7.81 2nwmA14 ALA 49 HA 0.04 0.11 0.21 -0.75 4.34 3.95 2nwmA14 ALA 49 HB3 0.04 0.09 -0.02 -0.04 1.41 1.48 2nwmA14 ASN 50 H 0.09 -0.01 -0.35 -0.55 8.53 7.71 2nwmA14 ASN 50 HA 0.05 0.14 0.39 -0.75 4.76 4.58 2nwmA14 ASN 50 HB2 0.08 -0.05 0.05 -0.04 2.88 2.91 2nwmA14 ASN 50 HB3 0.04 0.03 -0.10 -0.04 2.79 2.72 2nwmA14 ASN 50 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2nwmA14 ASN 50 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2nwmA14 TYR 51 H 0.28 0.23 -0.70 -0.55 8.29 7.56 2nwmA14 TYR 51 HA 0.53 0.15 0.64 -0.75 4.56 5.13 2nwmA14 TYR 51 HB2 -0.35 0.10 0.01 -0.04 3.06 2.78 2nwmA14 TYR 51 HB3 -0.22 0.01 0.13 -0.04 2.98 2.86 2nwmA14 TYR 51 HD2 0.01 -0.05 -0.09 -0.04 7.15 6.99 2nwmA14 TYR 51 HE2 0.12 -0.01 -0.02 -0.04 6.85 6.90 2nwmA14 VAL 52 H 0.14 0.41 -0.66 -0.55 8.24 7.58 2nwmA14 VAL 52 HA -0.10 0.02 0.48 -0.75 4.13 3.78 2nwmA14 VAL 52 HB 0.35 0.08 -0.35 -0.04 2.12 2.16 2nwmA14 VAL 52 HG13 0.10 0.03 -0.18 -0.04 0.97 0.88 2nwmA14 VAL 52 HG23 0.13 -0.03 -0.25 -0.04 0.95 0.75 2nwmA14 GLU 53 H -0.01 0.23 -0.01 -0.55 8.60 8.26 2nwmA14 GLU 53 HA 0.03 0.18 0.93 -0.75 4.29 4.67 2nwmA14 GLU 53 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 2nwmA14 GLU 53 HB3 0.02 0.03 -0.04 -0.04 1.99 1.95 2nwmA14 GLU 53 HG2 0.06 -0.03 -0.60 -0.04 2.34 1.73 2nwmA14 GLU 53 HG3 0.04 -0.01 -0.11 -0.04 2.34 2.21 2nwmA14 VAL 54 H 0.01 0.18 0.06 -0.55 8.24 7.95 2nwmA14 VAL 54 HA -0.00 0.04 0.51 -0.75 4.13 3.92 2nwmA14 VAL 54 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 2nwmA14 VAL 54 HG13 -0.00 -0.01 0.11 -0.04 0.97 1.03 2nwmA14 VAL 54 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.80 2nwmA14 LEU 55 H -0.01 0.28 0.25 -0.55 8.37 8.34 2nwmA14 LEU 55 HA -0.01 0.07 0.51 -0.75 4.35 4.17 2nwmA14 LEU 55 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 2nwmA14 LEU 55 HB3 0.00 0.11 0.01 -0.04 1.64 1.72 2nwmA14 LEU 55 HG -0.00 0.04 -0.08 -0.04 1.64 1.56 2nwmA14 LEU 55 HD13 -0.00 -0.04 0.03 -0.04 0.93 0.88 2nwmA14 LEU 55 HD23 0.00 0.02 -0.20 -0.04 0.89 0.68 2nwmA14 PRO 56 HA -0.00 -0.01 0.51 -0.51 4.44 4.42 2nwmA14 PRO 56 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 2nwmA14 PRO 56 HB3 -0.01 -0.08 0.17 -0.04 2.02 2.07 2nwmA14 PRO 56 HG2 -0.02 0.06 0.12 -0.04 2.03 2.16 2nwmA14 PRO 56 HG3 -0.03 -0.08 0.22 -0.04 2.03 2.09 2nwmA14 PRO 56 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 2nwmA14 PRO 56 HD3 -0.02 0.08 0.08 -0.04 3.65 3.75 2nwmA14 LEU 57 H 0.01 0.11 0.16 -0.55 8.37 8.10 2nwmA14 LEU 57 HA 0.00 0.14 0.85 -0.75 4.35 4.59 2nwmA14 LEU 57 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 2nwmA14 LEU 57 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 2nwmA14 LEU 57 HG 0.00 0.09 -0.12 -0.04 1.64 1.58 2nwmA14 LEU 57 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2nwmA14 LEU 57 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2nwmA14 GLU 58 H 0.00 0.20 0.05 -0.55 8.60 8.30 2nwmA14 GLU 58 HA 0.01 0.14 0.30 -0.75 4.29 3.98 2nwmA14 GLU 58 HB2 0.01 -0.03 -0.38 -0.04 2.09 1.64 2nwmA14 GLU 58 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2nwmA14 GLU 58 HG2 0.01 0.03 0.15 -0.04 2.34 2.49 2nwmA14 GLU 58 HG3 0.02 0.03 -0.08 -0.04 2.34 2.26