============================================================================= 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 -10.853 -1.834 6.082 -99.200 -91.000 PHE 10 1.000 -3.974 5.219 7.695 -99.200 -91.000 TYR 27 0.840 3.521 0.202 -8.899 -99.200 -91.000 HIS 29 0.900 9.111 -0.039 -3.281 -99.200 -91.000 TRP 36 1.040 4.382 2.459 7.732 -99.200 -91.000 TRP6 36 1.020 5.224 4.305 8.937 -99.200 -91.000 HIS 41 0.900 0.974 7.002 -6.215 -99.200 -91.000 HIS 42 0.900 0.164 6.169 -12.838 -99.200 -91.000 PHE 48 1.000 -0.401 0.948 1.377 -99.200 -91.000 TYR 52 0.840 -6.395 1.236 8.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwmA6 MET 0 HA 0.02 -0.04 0.19 -0.75 4.52 3.95 2nwmA6 MET 0 HB2 0.04 0.00 0.06 -0.04 2.15 2.21 2nwmA6 MET 0 HB3 0.05 0.02 0.02 -0.04 2.03 2.07 2nwmA6 MET 0 HG2 0.03 0.00 -0.03 -0.04 2.63 2.58 2nwmA6 MET 0 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.51 2nwmA6 MET 0 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2nwmA6 LYS 1 H 0.07 0.28 0.12 -0.55 8.42 8.34 2nwmA6 LYS 1 HA 0.05 0.13 0.90 -0.75 4.32 4.64 2nwmA6 LYS 1 HB2 0.04 0.02 -0.11 -0.04 1.87 1.78 2nwmA6 LYS 1 HB3 0.05 -0.09 0.01 -0.04 1.79 1.73 2nwmA6 LYS 1 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.33 2nwmA6 LYS 1 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2nwmA6 LYS 1 HD2 0.03 -0.01 0.04 -0.04 1.69 1.70 2nwmA6 LYS 1 HD3 0.03 0.26 -0.07 -0.04 1.68 1.86 2nwmA6 LYS 1 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 2nwmA6 LYS 1 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2nwmA6 ALA 2 H 0.06 0.16 0.18 -0.55 8.40 8.25 2nwmA6 ALA 2 HA 0.10 0.41 1.14 -0.75 4.34 5.24 2nwmA6 ALA 2 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 2nwmA6 ALA 3 H 0.10 0.33 0.23 -0.55 8.40 8.52 2nwmA6 ALA 3 HA 0.06 0.17 1.05 -0.75 4.34 4.86 2nwmA6 ALA 3 HB3 0.12 0.01 -0.13 -0.04 1.41 1.37 2nwmA6 ARG 4 H 0.04 0.44 0.25 -0.55 8.46 8.64 2nwmA6 ARG 4 HA 0.02 0.26 0.92 -0.75 4.34 4.79 2nwmA6 ARG 4 HB2 0.02 0.04 -0.01 -0.04 1.90 1.90 2nwmA6 ARG 4 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 2nwmA6 ARG 4 HG2 -0.01 0.07 -0.13 -0.04 1.67 1.56 2nwmA6 ARG 4 HG3 0.00 0.03 -0.10 -0.04 1.67 1.56 2nwmA6 ARG 4 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2nwmA6 ARG 4 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2nwmA6 LEU 5 H -0.02 0.48 0.27 -0.55 8.37 8.56 2nwmA6 LEU 5 HA 0.01 0.11 0.72 -0.75 4.35 4.43 2nwmA6 LEU 5 HB2 -0.09 0.17 0.12 -0.04 1.64 1.81 2nwmA6 LEU 5 HB3 -0.05 -0.11 -0.30 -0.04 1.64 1.14 2nwmA6 LEU 5 HG -0.23 -0.02 -0.16 -0.04 1.64 1.19 2nwmA6 LEU 5 HD13 0.05 -0.04 0.07 -0.04 0.93 0.97 2nwmA6 LEU 5 HD23 -0.37 0.02 -0.05 -0.04 0.89 0.45 2nwmA6 LYS 6 H 0.09 0.26 0.11 -0.55 8.42 8.32 2nwmA6 LYS 6 HA -0.24 0.13 0.83 -0.75 4.32 4.29 2nwmA6 LYS 6 HB2 -0.38 0.03 -0.02 -0.04 1.87 1.46 2nwmA6 LYS 6 HB3 -0.65 0.01 0.15 -0.04 1.79 1.26 2nwmA6 LYS 6 HG2 -0.07 -0.01 -0.57 -0.04 1.46 0.77 2nwmA6 LYS 6 HG3 -0.09 0.02 -0.10 -0.04 1.46 1.24 2nwmA6 LYS 6 HD2 -0.17 -0.03 0.08 -0.04 1.69 1.54 2nwmA6 LYS 6 HD3 -0.08 0.02 -0.10 -0.04 1.68 1.48 2nwmA6 LYS 6 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2nwmA6 LYS 6 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 2nwmA6 PHE 7 H 0.08 0.12 -0.06 -0.55 8.34 7.93 2nwmA6 PHE 7 HA 0.07 0.10 0.65 -0.75 4.62 4.69 2nwmA6 PHE 7 HB2 0.37 0.02 0.01 -0.04 3.15 3.51 2nwmA6 PHE 7 HB3 0.30 0.05 -0.01 -0.04 3.06 3.36 2nwmA6 PHE 7 HD2 0.11 -0.06 -0.11 -0.04 7.28 7.18 2nwmA6 PHE 7 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 2nwmA6 PHE 7 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 2nwmA6 ASP 8 H 0.11 0.16 0.10 -0.55 8.40 8.22 2nwmA6 ASP 8 HA 0.03 0.10 0.64 -0.75 4.63 4.64 2nwmA6 ASP 8 HB2 0.01 0.07 0.02 -0.04 2.71 2.77 2nwmA6 ASP 8 HB3 0.02 -0.06 0.16 -0.04 2.70 2.77 2nwmA6 PHE 9 H 0.06 0.55 0.47 -0.55 8.34 8.85 2nwmA6 PHE 9 HA -0.20 0.12 0.94 -0.75 4.62 4.72 2nwmA6 PHE 9 HB2 -0.52 0.08 0.04 -0.04 3.15 2.71 2nwmA6 PHE 9 HB3 -0.21 -0.02 0.15 -0.04 3.06 2.94 2nwmA6 PHE 9 HD2 -0.36 0.02 -0.04 -0.04 7.28 6.86 2nwmA6 PHE 9 HE2 0.02 -0.04 0.02 -0.04 7.38 7.33 2nwmA6 PHE 9 HZ 0.02 -0.04 0.04 -0.04 7.32 7.30 2nwmA6 GLN 10 H -0.71 0.18 0.13 -0.55 8.47 7.52 2nwmA6 GLN 10 HA -0.17 0.11 0.83 -0.75 4.36 4.38 2nwmA6 GLN 10 HB2 -0.17 0.01 -0.02 -0.04 2.15 1.92 2nwmA6 GLN 10 HB3 -0.28 -0.01 0.06 -0.04 2.02 1.75 2nwmA6 GLN 10 HG2 -0.12 0.04 -0.18 -0.04 2.40 2.10 2nwmA6 GLN 10 HG3 -0.10 0.00 -0.04 -0.04 2.39 2.21 2nwmA6 GLN 10 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.82 2nwmA6 GLN 10 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.54 2nwmA6 ALA 11 H -0.08 0.13 0.02 -0.55 8.40 7.91 2nwmA6 ALA 11 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 2nwmA6 ALA 11 HB3 0.04 0.04 -0.31 -0.04 1.41 1.13 2nwmA6 GLN 12 H 0.01 0.10 0.25 -0.55 8.47 8.28 2nwmA6 GLN 12 HA -0.03 0.11 0.44 -0.75 4.36 4.12 2nwmA6 GLN 12 HB2 0.09 -0.06 0.07 -0.04 2.15 2.21 2nwmA6 GLN 12 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2nwmA6 GLN 12 HG2 -0.15 0.21 0.15 -0.04 2.40 2.57 2nwmA6 GLN 12 HG3 0.09 -0.05 0.13 -0.04 2.39 2.52 2nwmA6 GLN 12 HE21 0.12 -0.02 0.05 -0.04 6.97 7.07 2nwmA6 GLN 12 HE22 0.05 -0.01 0.03 -0.04 7.69 7.72 2nwmA6 SER 13 H 0.11 -0.03 -0.01 -0.55 8.46 7.98 2nwmA6 SER 13 HA 0.05 0.23 0.68 -0.75 4.49 4.69 2nwmA6 SER 13 HB2 0.04 -0.10 0.06 -0.04 3.95 3.92 2nwmA6 SER 13 HB3 0.12 0.06 0.07 -0.04 3.93 4.14 2nwmA6 PRO 14 HA 0.01 0.16 0.39 -0.51 4.44 4.49 2nwmA6 PRO 14 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2nwmA6 PRO 14 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2nwmA6 PRO 14 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2nwmA6 PRO 14 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2nwmA6 PRO 14 HD2 0.03 0.03 0.24 -0.04 3.68 3.93 2nwmA6 PRO 14 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 2nwmA6 LYS 15 H -0.01 0.01 -0.17 -0.55 8.42 7.69 2nwmA6 LYS 15 HA -0.03 0.14 0.53 -0.75 4.32 4.21 2nwmA6 LYS 15 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 2nwmA6 LYS 15 HB3 -0.11 -0.06 -0.01 -0.04 1.79 1.57 2nwmA6 LYS 15 HG2 -0.13 0.01 -0.07 -0.04 1.46 1.22 2nwmA6 LYS 15 HG3 -0.07 0.03 0.05 -0.04 1.46 1.43 2nwmA6 LYS 15 HD2 -0.08 -0.00 -0.02 -0.04 1.69 1.55 2nwmA6 LYS 15 HD3 -0.18 -0.03 -0.06 -0.04 1.68 1.38 2nwmA6 LYS 15 HE2 -0.13 -0.00 -0.05 -0.04 2.99 2.77 2nwmA6 LYS 15 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 2nwmA6 GLU 16 H -0.01 -0.08 -0.41 -0.55 8.60 7.54 2nwmA6 GLU 16 HA -0.07 0.01 0.46 -0.75 4.29 3.93 2nwmA6 GLU 16 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 2nwmA6 GLU 16 HB3 0.14 0.03 0.07 -0.04 1.99 2.19 2nwmA6 GLU 16 HG2 -0.06 0.09 -0.02 -0.04 2.34 2.31 2nwmA6 GLU 16 HG3 0.07 -0.09 -0.00 -0.04 2.34 2.27 2nwmA6 LEU 17 H 0.11 0.44 0.26 -0.55 8.37 8.63 2nwmA6 LEU 17 HA 0.03 0.22 0.91 -0.75 4.35 4.76 2nwmA6 LEU 17 HB2 0.02 0.17 0.02 -0.04 1.64 1.80 2nwmA6 LEU 17 HB3 0.07 -0.10 -0.02 -0.04 1.64 1.56 2nwmA6 LEU 17 HG -0.06 0.11 -0.37 -0.04 1.64 1.27 2nwmA6 LEU 17 HD13 0.01 0.03 0.01 -0.04 0.93 0.93 2nwmA6 LEU 17 HD23 -0.40 -0.02 -0.22 -0.04 0.89 0.21 2nwmA6 THR 18 H 0.01 0.20 0.13 -0.55 8.28 8.08 2nwmA6 THR 18 HA 0.03 0.13 0.76 -0.75 4.39 4.55 2nwmA6 THR 18 HB -0.01 0.01 0.18 -0.04 4.32 4.47 2nwmA6 THR 18 HG23 -0.04 0.07 -0.03 -0.04 1.22 1.18 2nwmA6 LEU 19 H 0.02 0.35 0.30 -0.55 8.37 8.49 2nwmA6 LEU 19 HA -0.04 0.16 0.89 -0.75 4.35 4.61 2nwmA6 LEU 19 HB2 -0.09 0.02 -0.24 -0.04 1.64 1.30 2nwmA6 LEU 19 HB3 -0.21 0.00 -0.01 -0.04 1.64 1.39 2nwmA6 LEU 19 HG -0.10 0.12 -0.08 -0.04 1.64 1.53 2nwmA6 LEU 19 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2nwmA6 LEU 19 HD23 -0.30 0.01 -0.15 -0.04 0.89 0.41 2nwmA6 GLN 20 H -0.03 0.19 0.12 -0.55 8.47 8.20 2nwmA6 GLN 20 HA -0.01 0.10 0.90 -0.75 4.36 4.59 2nwmA6 GLN 20 HB2 -0.01 0.01 -0.06 -0.04 2.15 2.04 2nwmA6 GLN 20 HB3 -0.01 0.11 -0.08 -0.04 2.02 2.00 2nwmA6 GLN 20 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 2nwmA6 GLN 20 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 2nwmA6 GLN 20 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2nwmA6 GLN 20 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2nwmA6 LYS 21 H -0.02 0.06 -0.07 -0.55 8.42 7.84 2nwmA6 LYS 21 HA -0.05 -0.02 -0.07 -0.75 4.32 3.43 2nwmA6 LYS 21 HB2 -0.12 0.15 -0.04 -0.04 1.87 1.81 2nwmA6 LYS 21 HB3 -0.11 -0.14 -0.39 -0.04 1.79 1.11 2nwmA6 LYS 21 HG2 -0.04 -0.10 0.03 -0.04 1.46 1.31 2nwmA6 LYS 21 HG3 -0.05 0.07 -0.13 -0.04 1.46 1.31 2nwmA6 LYS 21 HD2 -0.14 0.11 -0.11 -0.04 1.69 1.51 2nwmA6 LYS 21 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.49 2nwmA6 LYS 21 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2nwmA6 LYS 21 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2nwmA6 GLY 22 H -0.04 0.70 0.33 -0.55 8.43 8.87 2nwmA6 GLY 22 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 2nwmA6 GLY 22 HA3 -0.02 0.15 0.75 -0.51 4.01 4.38 2nwmA6 ASP 23 H -0.02 0.23 -0.04 -0.55 8.40 8.02 2nwmA6 ASP 23 HA 0.02 0.15 0.83 -0.75 4.63 4.87 2nwmA6 ASP 23 HB2 -0.01 0.04 0.02 -0.04 2.71 2.72 2nwmA6 ASP 23 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.63 2nwmA6 ILE 24 H 0.05 0.17 0.21 -0.55 8.25 8.13 2nwmA6 ILE 24 HA 0.05 0.33 1.05 -0.75 4.18 4.86 2nwmA6 ILE 24 HB 0.07 -0.03 0.07 -0.04 1.89 1.96 2nwmA6 ILE 24 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.32 2nwmA6 ILE 24 HG13 0.04 0.01 -0.06 -0.04 1.21 1.16 2nwmA6 ILE 24 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 2nwmA6 ILE 24 HD13 0.03 0.03 -0.25 -0.04 0.88 0.65 2nwmA6 VAL 25 H 0.10 0.35 0.30 -0.55 8.24 8.43 2nwmA6 VAL 25 HA 0.12 0.19 0.94 -0.75 4.13 4.62 2nwmA6 VAL 25 HB -0.01 0.02 0.03 -0.04 2.12 2.13 2nwmA6 VAL 25 HG13 0.07 -0.01 -0.32 -0.04 0.97 0.67 2nwmA6 VAL 25 HG23 0.25 -0.02 -0.09 -0.04 0.95 1.05 2nwmA6 TYR 26 H -0.32 0.31 0.27 -0.55 8.29 8.00 2nwmA6 TYR 26 HA 0.06 0.37 1.18 -0.75 4.56 5.41 2nwmA6 TYR 26 HB2 0.04 0.08 0.04 -0.04 3.06 3.19 2nwmA6 TYR 26 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 2nwmA6 TYR 26 HD2 0.03 0.01 0.02 -0.04 7.15 7.17 2nwmA6 TYR 26 HE2 -0.02 -0.08 0.06 -0.04 6.85 6.77 2nwmA6 ILE 27 H 0.11 0.42 0.26 -0.55 8.25 8.49 2nwmA6 ILE 27 HA 0.03 0.05 0.79 -0.75 4.18 4.29 2nwmA6 ILE 27 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 2nwmA6 ILE 27 HG12 0.07 0.09 -0.02 -0.04 1.49 1.59 2nwmA6 ILE 27 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.06 2nwmA6 ILE 27 HG23 -0.11 -0.10 0.03 -0.04 0.93 0.71 2nwmA6 ILE 27 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.59 2nwmA6 HIS 28 H 0.02 0.26 0.32 -0.55 8.41 8.46 2nwmA6 HIS 28 HA 0.05 0.22 0.87 -0.75 4.63 5.01 2nwmA6 HIS 28 HB2 0.03 -0.01 0.04 -0.04 3.26 3.28 2nwmA6 HIS 28 HB3 0.07 0.03 -0.01 -0.04 3.20 3.24 2nwmA6 HIS 28 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.77 2nwmA6 HIS 28 HE1 -0.09 0.02 -0.27 -0.04 7.75 7.36 2nwmA6 LYS 29 H -0.45 0.24 0.21 -0.55 8.42 7.86 2nwmA6 LYS 29 HA -0.10 0.14 0.64 -0.75 4.32 4.25 2nwmA6 LYS 29 HB2 -0.15 -0.01 -0.07 -0.04 1.87 1.60 2nwmA6 LYS 29 HB3 -0.11 0.12 -0.01 -0.04 1.79 1.75 2nwmA6 LYS 29 HG2 -0.48 0.05 -0.20 -0.04 1.46 0.79 2nwmA6 LYS 29 HG3 -0.94 -0.02 0.08 -0.04 1.46 0.53 2nwmA6 LYS 29 HD2 -0.09 0.04 -0.07 -0.04 1.69 1.52 2nwmA6 LYS 29 HD3 -0.15 0.01 -0.06 -0.04 1.68 1.44 2nwmA6 LYS 29 HE2 -0.22 -0.10 -0.08 -0.04 2.99 2.54 2nwmA6 LYS 29 HE3 -0.11 0.03 -0.20 -0.04 2.99 2.66 2nwmA6 GLU 30 H -0.06 0.23 0.10 -0.55 8.60 8.32 2nwmA6 GLU 30 HA -0.07 0.10 0.97 -0.75 4.29 4.54 2nwmA6 GLU 30 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 2nwmA6 GLU 30 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.91 2nwmA6 GLU 30 HG2 -0.02 0.04 -0.18 -0.04 2.34 2.13 2nwmA6 GLU 30 HG3 -0.03 -0.02 -0.15 -0.04 2.34 2.11 2nwmA6 VAL 31 H -0.04 0.20 0.10 -0.55 8.24 7.95 2nwmA6 VAL 31 HA -0.01 0.19 0.95 -0.75 4.13 4.51 2nwmA6 VAL 31 HB 0.05 -0.09 0.24 -0.04 2.12 2.28 2nwmA6 VAL 31 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2nwmA6 VAL 31 HG23 -0.05 -0.01 0.09 -0.04 0.95 0.94 2nwmA6 ASP 32 H 0.00 0.32 0.00 -0.55 8.40 8.18 2nwmA6 ASP 32 HA 0.01 0.07 0.28 -0.75 4.63 4.23 2nwmA6 ASP 32 HB2 0.00 0.06 0.04 -0.04 2.71 2.77 2nwmA6 ASP 32 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 2nwmA6 LYS 33 H 0.02 -0.03 -0.62 -0.55 8.42 7.24 2nwmA6 LYS 33 HA 0.01 0.07 0.32 -0.75 4.32 3.97 2nwmA6 LYS 33 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 2nwmA6 LYS 33 HB3 0.07 -0.04 0.02 -0.04 1.79 1.79 2nwmA6 LYS 33 HG2 0.05 0.01 -0.09 -0.04 1.46 1.39 2nwmA6 LYS 33 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2nwmA6 LYS 33 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2nwmA6 LYS 33 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 2nwmA6 LYS 33 HE2 0.04 0.00 -0.04 -0.04 2.99 2.96 2nwmA6 LYS 33 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2nwmA6 ASN 34 H 0.07 -0.02 -0.12 -0.55 8.53 7.91 2nwmA6 ASN 34 HA -0.02 0.05 0.21 -0.75 4.76 4.25 2nwmA6 ASN 34 HB2 -0.14 -0.08 0.23 -0.04 2.88 2.85 2nwmA6 ASN 34 HB3 -0.05 0.27 0.45 -0.04 2.79 3.42 2nwmA6 ASN 34 HD21 -0.10 -0.00 -0.02 -0.04 7.03 6.87 2nwmA6 ASN 34 HD22 -0.03 -0.03 -0.10 -0.04 7.74 7.54 2nwmA6 TRP 35 H 0.15 0.18 0.10 -0.55 7.97 7.85 2nwmA6 TRP 35 HA -0.03 -0.02 0.60 -0.75 4.62 4.43 2nwmA6 TRP 35 HB2 -0.02 -0.03 -0.34 -0.04 3.23 2.80 2nwmA6 TRP 35 HB3 -0.04 0.01 -0.04 -0.04 3.23 3.12 2nwmA6 TRP 35 HD1 -0.03 0.06 -0.28 -0.04 7.22 6.93 2nwmA6 TRP 35 HE1 0.07 -0.05 -0.17 -0.04 10.20 10.01 2nwmA6 TRP 35 HE3 0.00 -0.02 -0.10 -0.04 7.59 7.44 2nwmA6 TRP 35 HZ2 0.09 -0.03 -0.03 -0.04 7.44 7.43 2nwmA6 TRP 35 HZ3 0.02 0.00 -0.05 -0.04 7.13 7.06 2nwmA6 TRP 35 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.14 2nwmA6 LEU 36 H 0.22 0.20 0.16 -0.55 8.37 8.40 2nwmA6 LEU 36 HA -0.04 -0.05 0.69 -0.75 4.35 4.20 2nwmA6 LEU 36 HB2 0.02 -0.06 0.07 -0.04 1.64 1.63 2nwmA6 LEU 36 HB3 -0.15 0.14 0.05 -0.04 1.64 1.64 2nwmA6 LEU 36 HG -0.16 0.08 -0.05 -0.04 1.64 1.47 2nwmA6 LEU 36 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2nwmA6 LEU 36 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.58 2nwmA6 GLU 37 H -0.18 0.25 0.30 -0.55 8.60 8.42 2nwmA6 GLU 37 HA -0.25 0.15 0.99 -0.75 4.29 4.42 2nwmA6 GLU 37 HB2 -0.19 -0.02 0.01 -0.04 2.09 1.85 2nwmA6 GLU 37 HB3 -0.45 -0.03 0.16 -0.04 1.99 1.62 2nwmA6 GLU 37 HG2 0.08 -0.01 -0.08 -0.04 2.34 2.29 2nwmA6 GLU 37 HG3 -0.06 0.04 0.02 -0.04 2.34 2.30 2nwmA6 GLY 38 H -0.18 0.33 0.17 -0.55 8.43 8.21 2nwmA6 GLY 38 HA2 0.09 0.02 1.00 -0.51 4.01 4.61 2nwmA6 GLY 38 HA3 -0.14 0.05 0.30 -0.51 4.01 3.71 2nwmA6 GLU 39 H -0.30 0.46 0.32 -0.55 8.60 8.52 2nwmA6 GLU 39 HA -0.03 -0.01 0.92 -0.75 4.29 4.42 2nwmA6 GLU 39 HB2 -0.07 -0.04 -0.07 -0.04 2.09 1.86 2nwmA6 GLU 39 HB3 -0.18 -0.01 -0.04 -0.04 1.99 1.71 2nwmA6 GLU 39 HG2 -0.17 -0.13 -0.20 -0.04 2.34 1.80 2nwmA6 GLU 39 HG3 -0.26 0.08 0.05 -0.04 2.34 2.17 2nwmA6 HIS 40 H 0.15 0.79 0.19 -0.55 8.41 9.00 2nwmA6 HIS 40 HA 0.01 0.09 0.87 -0.75 4.63 4.85 2nwmA6 HIS 40 HB2 0.15 0.03 0.04 -0.04 3.26 3.44 2nwmA6 HIS 40 HB3 -0.02 0.04 -0.16 -0.04 3.20 3.02 2nwmA6 HIS 40 HD2 -0.01 0.01 -0.31 -0.04 6.97 6.62 2nwmA6 HIS 40 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 2nwmA6 HIS 41 H 0.25 0.20 0.16 -0.55 8.41 8.47 2nwmA6 HIS 41 HA 0.06 0.06 0.36 -0.75 4.63 4.35 2nwmA6 HIS 41 HB2 -0.16 0.14 -0.22 -0.04 3.26 2.99 2nwmA6 HIS 41 HB3 -0.05 0.03 0.28 -0.04 3.20 3.40 2nwmA6 HIS 41 HD2 0.11 0.00 -0.07 -0.04 6.97 6.97 2nwmA6 HIS 41 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 2nwmA6 GLY 42 H 0.18 0.06 -0.26 -0.55 8.43 7.86 2nwmA6 GLY 42 HA2 0.04 -0.00 0.26 -0.51 4.01 3.80 2nwmA6 GLY 42 HA3 0.02 0.15 0.56 -0.51 4.01 4.22 2nwmA6 ARG 43 H -0.08 0.40 -0.69 -0.55 8.46 7.54 2nwmA6 ARG 43 HA -0.04 0.14 0.72 -0.75 4.34 4.41 2nwmA6 ARG 43 HB2 -0.18 0.02 0.04 -0.04 1.90 1.74 2nwmA6 ARG 43 HB3 -0.61 0.10 0.09 -0.04 1.80 1.34 2nwmA6 ARG 43 HG2 0.06 -0.00 0.01 -0.04 1.67 1.69 2nwmA6 ARG 43 HG3 0.14 0.13 -0.08 -0.04 1.67 1.81 2nwmA6 ARG 43 HD2 0.02 0.08 0.10 -0.04 3.22 3.39 2nwmA6 ARG 43 HD3 -0.01 -0.10 0.21 -0.04 3.22 3.27 2nwmA6 LEU 44 H 0.01 0.18 0.19 -0.55 8.37 8.20 2nwmA6 LEU 44 HA -0.02 0.15 0.99 -0.75 4.35 4.70 2nwmA6 LEU 44 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.75 2nwmA6 LEU 44 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 2nwmA6 LEU 44 HG -0.14 0.02 -0.10 -0.04 1.64 1.38 2nwmA6 LEU 44 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2nwmA6 LEU 44 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 2nwmA6 GLY 45 H -0.01 0.76 0.22 -0.55 8.43 8.85 2nwmA6 GLY 45 HA2 -0.01 0.21 0.82 -0.51 4.01 4.52 2nwmA6 GLY 45 HA3 -0.03 -0.03 0.12 -0.51 4.01 3.57 2nwmA6 ILE 46 H -0.09 0.23 0.13 -0.55 8.25 7.98 2nwmA6 ILE 46 HA -0.44 0.16 1.03 -0.75 4.18 4.17 2nwmA6 ILE 46 HB -0.41 -0.04 0.02 -0.04 1.89 1.41 2nwmA6 ILE 46 HG12 -0.23 -0.13 0.01 -0.04 1.49 1.10 2nwmA6 ILE 46 HG13 -0.18 0.03 -0.21 -0.04 1.21 0.80 2nwmA6 ILE 46 HG23 -0.77 -0.03 -0.04 -0.04 0.93 0.05 2nwmA6 ILE 46 HD13 -0.29 -0.00 -0.09 -0.04 0.88 0.46 2nwmA6 PHE 47 H -0.49 0.42 0.20 -0.55 8.34 7.91 2nwmA6 PHE 47 HA 0.38 0.07 0.56 -0.75 4.62 4.88 2nwmA6 PHE 47 HB2 0.07 0.05 0.02 -0.04 3.15 3.26 2nwmA6 PHE 47 HB3 0.15 0.17 -0.06 -0.04 3.06 3.27 2nwmA6 PHE 47 HD2 0.05 0.13 -0.49 -0.04 7.28 6.92 2nwmA6 PHE 47 HE2 0.01 -0.02 -0.24 -0.04 7.38 7.08 2nwmA6 PHE 47 HZ 0.01 -0.03 -0.19 -0.04 7.32 7.07 2nwmA6 PRO 48 HA 0.08 0.07 0.45 -0.51 4.44 4.54 2nwmA6 PRO 48 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 2nwmA6 PRO 48 HB3 -0.10 0.07 0.11 -0.04 2.02 2.05 2nwmA6 PRO 48 HG2 -0.51 0.08 0.08 -0.04 2.03 1.63 2nwmA6 PRO 48 HG3 -0.09 0.07 0.11 -0.04 2.03 2.08 2nwmA6 PRO 48 HD2 -0.12 0.16 0.18 -0.04 3.68 3.85 2nwmA6 PRO 48 HD3 0.47 0.13 0.20 -0.04 3.65 4.41 2nwmA6 ALA 49 H 0.09 0.18 0.15 -0.55 8.40 8.27 2nwmA6 ALA 49 HA 0.18 0.15 0.38 -0.75 4.34 4.29 2nwmA6 ALA 49 HB3 0.05 0.01 0.00 -0.04 1.41 1.44 2nwmA6 ASN 50 H -0.01 0.03 -0.28 -0.55 8.53 7.72 2nwmA6 ASN 50 HA -0.06 0.18 0.54 -0.75 4.76 4.67 2nwmA6 ASN 50 HB2 -0.09 -0.03 0.05 -0.04 2.88 2.77 2nwmA6 ASN 50 HB3 -0.18 0.01 -0.03 -0.04 2.79 2.56 2nwmA6 ASN 50 HD21 -0.13 -0.01 0.02 -0.04 7.03 6.87 2nwmA6 ASN 50 HD22 -0.13 0.01 0.03 -0.04 7.74 7.60 2nwmA6 TYR 51 H 0.08 0.30 -0.78 -0.55 8.29 7.35 2nwmA6 TYR 51 HA -0.18 0.19 0.80 -0.75 4.56 4.62 2nwmA6 TYR 51 HB2 -0.29 -0.07 -0.01 -0.04 3.06 2.66 2nwmA6 TYR 51 HB3 -0.23 0.01 0.15 -0.04 2.98 2.87 2nwmA6 TYR 51 HD2 -0.31 -0.05 -0.02 -0.04 7.15 6.73 2nwmA6 TYR 51 HE2 -0.10 -0.03 -0.05 -0.04 6.85 6.63 2nwmA6 VAL 52 H 0.07 0.32 -0.35 -0.55 8.24 7.72 2nwmA6 VAL 52 HA 0.10 0.02 0.55 -0.75 4.13 4.05 2nwmA6 VAL 52 HB 0.04 0.08 -0.33 -0.04 2.12 1.87 2nwmA6 VAL 52 HG13 0.23 0.03 -0.20 -0.04 0.97 0.99 2nwmA6 VAL 52 HG23 0.09 0.02 -0.32 -0.04 0.95 0.70 2nwmA6 GLU 53 H 0.07 0.53 0.14 -0.55 8.60 8.79 2nwmA6 GLU 53 HA 0.06 0.15 0.92 -0.75 4.29 4.66 2nwmA6 GLU 53 HB2 0.04 0.21 0.19 -0.04 2.09 2.49 2nwmA6 GLU 53 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 2nwmA6 GLU 53 HG2 0.07 0.03 -0.04 -0.04 2.34 2.36 2nwmA6 GLU 53 HG3 0.10 -0.06 -0.14 -0.04 2.34 2.21 2nwmA6 VAL 54 H 0.04 0.19 0.13 -0.55 8.24 8.06 2nwmA6 VAL 54 HA 0.05 0.02 0.58 -0.75 4.13 4.04 2nwmA6 VAL 54 HB 0.03 0.01 0.17 -0.04 2.12 2.29 2nwmA6 VAL 54 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 2nwmA6 VAL 54 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 2nwmA6 LEU 55 H 0.04 0.25 0.17 -0.55 8.37 8.29 2nwmA6 LEU 55 HA 0.03 0.06 0.42 -0.75 4.35 4.10 2nwmA6 LEU 55 HB2 0.02 -0.01 0.07 -0.04 1.64 1.69 2nwmA6 LEU 55 HB3 0.02 0.18 -0.03 -0.04 1.64 1.77 2nwmA6 LEU 55 HG 0.03 0.01 0.01 -0.04 1.64 1.65 2nwmA6 LEU 55 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2nwmA6 LEU 55 HD23 0.02 0.00 -0.23 -0.04 0.89 0.65 2nwmA6 PRO 56 HA 0.04 -0.03 0.62 -0.51 4.44 4.57 2nwmA6 PRO 56 HB2 0.03 0.05 0.14 -0.04 2.28 2.46 2nwmA6 PRO 56 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2nwmA6 PRO 56 HG2 0.03 0.12 0.15 -0.04 2.03 2.29 2nwmA6 PRO 56 HG3 0.04 -0.16 0.22 -0.04 2.03 2.09 2nwmA6 PRO 56 HD2 0.03 0.13 0.16 -0.04 3.68 3.95 2nwmA6 PRO 56 HD3 0.03 0.01 0.13 -0.04 3.65 3.78 2nwmA6 LEU 57 H 0.04 0.11 0.23 -0.55 8.37 8.20 2nwmA6 LEU 57 HA 0.02 0.13 0.86 -0.75 4.35 4.61 2nwmA6 LEU 57 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 2nwmA6 LEU 57 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 2nwmA6 LEU 57 HG 0.02 0.25 -0.09 -0.04 1.64 1.77 2nwmA6 LEU 57 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2nwmA6 LEU 57 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.81 2nwmA6 GLU 58 H 0.01 0.19 0.04 -0.55 8.60 8.30 2nwmA6 GLU 58 HA 0.01 0.18 0.37 -0.75 4.29 4.10 2nwmA6 GLU 58 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 2nwmA6 GLU 58 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 2nwmA6 GLU 58 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 2nwmA6 GLU 58 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31