============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 1 1.040 10.001 -8.849 2.072 -99.200 -91.000 TRP6 1 1.020 11.003 -6.909 2.983 -99.200 -91.000 TRP 5 1.040 5.454 -6.828 -7.697 -99.200 -91.000 TRP6 5 1.020 3.176 -6.218 -7.506 -99.200 -91.000 TYR 6 0.840 4.824 -7.392 -3.877 -99.200 -91.000 PHE 20 1.000 -15.070 2.908 -3.633 -99.200 -91.000 PHE 23 1.000 -4.934 -0.672 6.481 -99.200 -91.000 TYR 24 0.840 1.166 4.521 1.662 -99.200 -91.000 PHE 25 1.000 5.945 -2.483 4.449 -99.200 -91.000 TRP 27 1.040 11.958 2.432 -0.067 -99.200 -91.000 TRP6 27 1.020 13.129 0.419 0.321 -99.200 -91.000 PHE 35 1.000 -3.758 4.228 -0.789 -99.200 -91.000 PHE 37 1.000 -8.512 2.446 -6.317 -99.200 -91.000 PHE 47 1.000 0.105 -3.768 -0.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bf0A12 TRP 1 H 0.17 0.00 0.11 -0.55 7.97 7.70 1bf0A12 TRP 1 HA -0.01 -0.09 0.14 -0.75 4.62 3.91 1bf0A12 TRP 1 HB2 -0.04 -0.13 -0.19 -0.04 3.23 2.83 1bf0A12 TRP 1 HB3 -0.02 0.17 -0.29 -0.04 3.23 3.05 1bf0A12 TRP 1 HD1 -0.05 -0.01 -0.17 -0.04 7.22 6.95 1bf0A12 TRP 1 HE1 -0.04 0.10 -0.04 -0.04 10.20 10.18 1bf0A12 TRP 1 HE3 0.01 0.05 -0.30 -0.04 7.59 7.31 1bf0A12 TRP 1 HZ2 -0.01 -0.14 -0.07 -0.04 7.44 7.18 1bf0A12 TRP 1 HZ3 0.08 -0.01 -0.07 -0.04 7.13 7.09 1bf0A12 TRP 1 HH2 0.20 -0.02 -0.03 -0.04 7.19 7.29 1bf0A12 GLN 2 H -0.84 0.52 0.13 -0.55 8.47 7.73 1bf0A12 GLN 2 HA -0.82 0.14 0.44 -0.75 4.36 3.36 1bf0A12 GLN 2 HB2 -0.29 -0.06 -0.05 -0.04 2.15 1.72 1bf0A12 GLN 2 HB3 -0.30 0.06 0.02 -0.04 2.02 1.76 1bf0A12 GLN 2 HG2 -0.13 -0.03 -0.30 -0.04 2.40 1.90 1bf0A12 GLN 2 HG3 -0.12 -0.04 -0.05 -0.04 2.39 2.14 1bf0A12 GLN 2 HE21 -0.09 0.64 0.40 -0.04 6.97 7.88 1bf0A12 GLN 2 HE22 -0.03 -0.07 0.08 -0.04 7.69 7.63 1bf0A12 PRO 3 HA -0.47 0.07 0.20 -0.51 4.44 3.73 1bf0A12 PRO 3 HB2 -0.10 0.05 0.03 -0.04 2.28 2.21 1bf0A12 PRO 3 HB3 0.38 0.01 0.02 -0.04 2.02 2.39 1bf0A12 PRO 3 HG2 0.17 0.03 0.07 -0.04 2.03 2.26 1bf0A12 PRO 3 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 1bf0A12 PRO 3 HD2 -0.32 0.10 0.16 -0.04 3.68 3.58 1bf0A12 PRO 3 HD3 -0.72 0.14 0.15 -0.04 3.65 3.18 1bf0A12 PRO 4 HA -0.11 0.16 0.58 -0.51 4.44 4.56 1bf0A12 PRO 4 HB2 -0.64 -0.22 0.26 -0.04 2.28 1.64 1bf0A12 PRO 4 HB3 -0.11 0.05 0.16 -0.04 2.02 2.09 1bf0A12 PRO 4 HG2 0.29 0.08 0.14 -0.04 2.03 2.50 1bf0A12 PRO 4 HG3 -0.04 0.10 0.09 -0.04 2.03 2.14 1bf0A12 PRO 4 HD2 0.36 0.03 0.19 -0.04 3.68 4.21 1bf0A12 PRO 4 HD3 -0.11 0.32 0.30 -0.04 3.65 4.12 1bf0A12 TRP 5 H -0.61 0.08 0.12 -0.55 7.97 7.01 1bf0A12 TRP 5 HA -0.23 0.21 0.64 -0.75 4.62 4.49 1bf0A12 TRP 5 HB2 -0.20 0.04 -0.07 -0.04 3.23 2.96 1bf0A12 TRP 5 HB3 -0.23 0.07 0.05 -0.04 3.23 3.08 1bf0A12 TRP 5 HD1 -0.29 0.02 0.05 -0.04 7.22 6.96 1bf0A12 TRP 5 HE1 0.04 0.03 0.05 -0.04 10.20 10.28 1bf0A12 TRP 5 HE3 0.09 -0.04 -0.04 -0.04 7.59 7.56 1bf0A12 TRP 5 HZ2 0.21 0.01 0.03 -0.04 7.44 7.65 1bf0A12 TRP 5 HZ3 0.21 0.16 -0.09 -0.04 7.13 7.37 1bf0A12 TRP 5 HH2 0.18 0.05 0.05 -0.04 7.19 7.43 1bf0A12 TYR 6 H -0.97 0.10 0.08 -0.55 8.29 6.95 1bf0A12 TYR 6 HA 0.32 0.05 0.28 -0.75 4.56 4.45 1bf0A12 TYR 6 HB2 0.09 0.04 -0.09 -0.04 3.06 3.06 1bf0A12 TYR 6 HB3 0.19 0.04 0.02 -0.04 2.98 3.19 1bf0A12 TYR 6 HD2 -0.96 0.08 0.01 -0.04 7.15 6.25 1bf0A12 TYR 6 HE2 -1.14 0.10 0.11 -0.04 6.85 5.88 1bf0A12 CYS 7 H 0.29 0.09 -0.28 -0.55 8.50 8.06 1bf0A12 CYS 7 HA 0.45 0.02 0.26 -0.75 4.58 4.55 1bf0A12 CYS 7 HB2 0.27 0.07 -0.07 -0.04 2.97 3.20 1bf0A12 CYS 7 HB3 0.49 0.06 -0.00 -0.04 2.97 3.47 1bf0A12 LYS 8 H -0.00 0.36 -0.15 -0.55 8.42 8.07 1bf0A12 LYS 8 HA -0.12 0.03 0.64 -0.75 4.32 4.11 1bf0A12 LYS 8 HB2 -0.32 0.12 0.04 -0.04 1.87 1.67 1bf0A12 LYS 8 HB3 -0.48 -0.04 0.16 -0.04 1.79 1.39 1bf0A12 LYS 8 HG2 -2.67 -0.03 -0.02 -0.04 1.46 -1.30 1bf0A12 LYS 8 HG3 -1.05 -0.07 -0.11 -0.04 1.46 0.19 1bf0A12 LYS 8 HD2 -1.06 0.01 -0.01 -0.04 1.69 0.58 1bf0A12 LYS 8 HD3 -0.49 0.12 0.00 -0.04 1.68 1.27 1bf0A12 LYS 8 HE2 -0.31 0.00 0.01 -0.04 2.99 2.65 1bf0A12 LYS 8 HE3 -0.39 -0.02 0.03 -0.04 2.99 2.57 1bf0A12 GLU 9 H 0.16 0.36 -0.44 -0.55 8.60 8.14 1bf0A12 GLU 9 HA 0.03 0.10 0.42 -0.75 4.29 4.09 1bf0A12 GLU 9 HB2 0.23 -0.01 -0.36 -0.04 2.09 1.91 1bf0A12 GLU 9 HB3 0.21 0.09 0.06 -0.04 1.99 2.30 1bf0A12 GLU 9 HG2 0.24 -0.12 -0.15 -0.04 2.34 2.27 1bf0A12 GLU 9 HG3 0.05 0.01 -0.15 -0.04 2.34 2.21 1bf0A12 PRO 10 HA -0.05 0.02 0.13 -0.51 4.44 4.03 1bf0A12 PRO 10 HB2 -0.05 -0.02 0.09 -0.04 2.28 2.25 1bf0A12 PRO 10 HB3 -0.04 0.04 0.06 -0.04 2.02 2.03 1bf0A12 PRO 10 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 1bf0A12 PRO 10 HG3 -0.02 0.10 0.09 -0.04 2.03 2.15 1bf0A12 PRO 10 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 1bf0A12 PRO 10 HD3 -0.02 0.21 0.32 -0.04 3.65 4.12 1bf0A12 VAL 11 H -0.22 0.09 0.18 -0.55 8.24 7.73 1bf0A12 VAL 11 HA -0.35 0.07 0.51 -0.75 4.13 3.60 1bf0A12 VAL 11 HB -0.85 0.07 0.13 -0.04 2.12 1.43 1bf0A12 VAL 11 HG13 -0.58 -0.02 0.02 -0.04 0.97 0.35 1bf0A12 VAL 11 HG23 -1.52 0.01 -0.07 -0.04 0.95 -0.67 1bf0A12 ARG 12 H -0.16 0.23 0.16 -0.55 8.46 8.14 1bf0A12 ARG 12 HA -0.04 0.11 0.76 -0.75 4.34 4.42 1bf0A12 ARG 12 HB2 -0.06 -0.17 0.05 -0.04 1.90 1.68 1bf0A12 ARG 12 HB3 -0.00 0.24 -0.03 -0.04 1.80 1.97 1bf0A12 ARG 12 HG2 -0.05 0.06 -0.13 -0.04 1.67 1.50 1bf0A12 ARG 12 HG3 -0.07 0.04 -0.21 -0.04 1.67 1.39 1bf0A12 ARG 12 HD2 -0.04 0.04 -0.26 -0.04 3.22 2.92 1bf0A12 ARG 12 HD3 -0.01 0.06 0.00 -0.04 3.22 3.23 1bf0A12 ILE 13 H 0.07 0.15 0.13 -0.55 8.25 8.06 1bf0A12 ILE 13 HA 0.32 0.13 0.86 -0.75 4.18 4.74 1bf0A12 ILE 13 HB 0.27 0.05 0.05 -0.04 1.89 2.21 1bf0A12 ILE 13 HG12 0.12 -0.12 -0.11 -0.04 1.49 1.35 1bf0A12 ILE 13 HG13 0.20 0.12 0.12 -0.04 1.21 1.60 1bf0A12 ILE 13 HG23 0.08 0.02 -0.02 -0.04 0.93 0.98 1bf0A12 ILE 13 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.80 1bf0A12 GLY 14 H 0.09 0.10 0.11 -0.55 8.43 8.18 1bf0A12 GLY 14 HA2 0.08 0.15 0.26 -0.51 4.01 3.99 1bf0A12 GLY 14 HA3 0.13 -0.05 0.52 -0.51 4.01 4.10 1bf0A12 SER 15 H 0.05 0.21 0.14 -0.55 8.46 8.32 1bf0A12 SER 15 HA 0.02 0.12 0.46 -0.75 4.49 4.34 1bf0A12 SER 15 HB2 0.02 -0.01 0.08 -0.04 3.95 4.01 1bf0A12 SER 15 HB3 0.02 -0.01 0.22 -0.04 3.93 4.12 1bf0A12 CYS 16 H 0.02 0.07 0.10 -0.55 8.50 8.15 1bf0A12 CYS 16 HA 0.00 0.23 0.78 -0.75 4.58 4.84 1bf0A12 CYS 16 HB2 0.01 -0.14 0.14 -0.04 2.97 2.94 1bf0A12 CYS 16 HB3 -0.03 0.03 0.06 -0.04 2.97 2.99 1bf0A12 LYS 17 H -0.03 0.12 0.08 -0.55 8.42 8.04 1bf0A12 LYS 17 HA -0.04 0.21 0.71 -0.75 4.32 4.44 1bf0A12 LYS 17 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 1bf0A12 LYS 17 HB3 -0.04 0.03 0.16 -0.04 1.79 1.90 1bf0A12 LYS 17 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 1bf0A12 LYS 17 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1bf0A12 LYS 17 HD2 -0.02 0.11 -0.36 -0.04 1.69 1.38 1bf0A12 LYS 17 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 1bf0A12 LYS 17 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1bf0A12 LYS 17 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1bf0A12 LYS 18 H -0.10 0.30 -0.21 -0.55 8.42 7.86 1bf0A12 LYS 18 HA -0.23 0.15 0.61 -0.75 4.32 4.10 1bf0A12 LYS 18 HB2 -0.19 0.01 -0.20 -0.04 1.87 1.45 1bf0A12 LYS 18 HB3 -0.23 -0.08 -0.12 -0.04 1.79 1.32 1bf0A12 LYS 18 HG2 -0.63 0.00 -0.03 -0.04 1.46 0.76 1bf0A12 LYS 18 HG3 -1.23 0.05 -0.10 -0.04 1.46 0.14 1bf0A12 LYS 18 HD2 -0.77 0.01 -0.00 -0.04 1.69 0.89 1bf0A12 LYS 18 HD3 -0.46 -0.02 0.10 -0.04 1.68 1.26 1bf0A12 LYS 18 HE2 -0.17 0.09 0.07 -0.04 2.99 2.94 1bf0A12 LYS 18 HE3 -0.14 -0.03 0.01 -0.04 2.99 2.78 1bf0A12 GLN 19 H -0.40 0.31 0.07 -0.55 8.47 7.90 1bf0A12 GLN 19 HA -0.18 0.12 0.24 -0.75 4.36 3.79 1bf0A12 GLN 19 HB2 -0.11 -0.01 -0.05 -0.04 2.15 1.93 1bf0A12 GLN 19 HB3 -0.08 -0.02 -0.11 -0.04 2.02 1.77 1bf0A12 GLN 19 HG2 -0.05 0.00 -0.15 -0.04 2.40 2.16 1bf0A12 GLN 19 HG3 -0.07 0.13 -0.28 -0.04 2.39 2.13 1bf0A12 GLN 19 HE21 -0.07 0.08 -0.35 -0.04 6.97 6.59 1bf0A12 GLN 19 HE22 -0.08 0.04 -0.26 -0.04 7.69 7.35 1bf0A12 PHE 20 H -0.07 0.94 0.32 -0.55 8.34 8.97 1bf0A12 PHE 20 HA -0.08 0.09 0.86 -0.75 4.62 4.74 1bf0A12 PHE 20 HB2 -0.17 0.02 0.10 -0.04 3.15 3.06 1bf0A12 PHE 20 HB3 -0.09 -0.00 0.13 -0.04 3.06 3.06 1bf0A12 PHE 20 HD2 -0.26 0.10 0.06 -0.04 7.28 7.14 1bf0A12 PHE 20 HE2 -0.16 0.01 0.04 -0.04 7.38 7.24 1bf0A12 PHE 20 HZ -0.10 -0.03 0.00 -0.04 7.32 7.15 1bf0A12 SER 21 H 0.07 0.10 0.17 -0.55 8.46 8.25 1bf0A12 SER 21 HA -0.09 0.08 0.62 -0.75 4.49 4.35 1bf0A12 SER 21 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 1bf0A12 SER 21 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 1bf0A12 SER 22 H -0.23 0.55 0.32 -0.55 8.46 8.55 1bf0A12 SER 22 HA 0.03 0.25 0.71 -0.75 4.49 4.73 1bf0A12 SER 22 HB2 -0.11 0.00 0.07 -0.04 3.95 3.87 1bf0A12 SER 22 HB3 -0.23 0.03 -0.26 -0.04 3.93 3.44 1bf0A12 PHE 23 H 0.28 0.39 0.20 -0.55 8.34 8.66 1bf0A12 PHE 23 HA 0.31 0.17 0.76 -0.75 4.62 5.11 1bf0A12 PHE 23 HB2 0.27 0.02 -0.32 -0.04 3.15 3.07 1bf0A12 PHE 23 HB3 0.28 -0.05 -0.21 -0.04 3.06 3.03 1bf0A12 PHE 23 HD2 0.09 0.13 -0.41 -0.04 7.28 7.05 1bf0A12 PHE 23 HE2 0.04 0.03 -0.07 -0.04 7.38 7.34 1bf0A12 PHE 23 HZ 0.03 0.01 -0.01 -0.04 7.32 7.32 1bf0A12 TYR 24 H 0.38 0.78 0.31 -0.55 8.29 9.21 1bf0A12 TYR 24 HA 0.27 0.06 0.53 -0.75 4.56 4.66 1bf0A12 TYR 24 HB2 -0.09 0.10 0.09 -0.04 3.06 3.12 1bf0A12 TYR 24 HB3 -0.20 0.01 -0.13 -0.04 2.98 2.62 1bf0A12 TYR 24 HD2 -0.00 0.10 -0.30 -0.04 7.15 6.90 1bf0A12 TYR 24 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 1bf0A12 PHE 25 H 0.70 0.25 0.08 -0.55 8.34 8.81 1bf0A12 PHE 25 HA 0.10 0.05 0.69 -0.75 4.62 4.71 1bf0A12 PHE 25 HB2 0.30 0.00 -0.06 -0.04 3.15 3.34 1bf0A12 PHE 25 HB3 0.34 0.04 0.00 -0.04 3.06 3.40 1bf0A12 PHE 25 HD2 0.09 -0.03 -0.37 -0.04 7.28 6.93 1bf0A12 PHE 25 HE2 -0.02 -0.02 -0.21 -0.04 7.38 7.09 1bf0A12 PHE 25 HZ -0.14 0.21 -0.34 -0.04 7.32 7.01 1bf0A12 LYS 26 H -0.43 0.53 0.23 -0.55 8.42 8.20 1bf0A12 LYS 26 HA 0.26 0.14 0.76 -0.75 4.32 4.73 1bf0A12 LYS 26 HB2 -0.25 0.04 0.03 -0.04 1.87 1.65 1bf0A12 LYS 26 HB3 -0.22 0.13 0.24 -0.04 1.79 1.90 1bf0A12 LYS 26 HG2 -0.05 0.07 0.02 -0.04 1.46 1.46 1bf0A12 LYS 26 HG3 -0.00 -0.20 -0.01 -0.04 1.46 1.21 1bf0A12 LYS 26 HD2 0.27 0.05 -0.00 -0.04 1.69 1.96 1bf0A12 LYS 26 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 1bf0A12 LYS 26 HE2 0.21 -0.18 0.02 -0.04 2.99 3.01 1bf0A12 LYS 26 HE3 0.37 0.10 0.09 -0.04 2.99 3.51 1bf0A12 TRP 27 H 0.49 0.40 0.19 -0.55 7.97 8.50 1bf0A12 TRP 27 HA 0.32 0.06 0.28 -0.75 4.62 4.52 1bf0A12 TRP 27 HB2 0.25 0.19 -0.08 -0.04 3.23 3.55 1bf0A12 TRP 27 HB3 0.17 -0.03 0.22 -0.04 3.23 3.55 1bf0A12 TRP 27 HD1 0.09 -0.03 -0.01 -0.04 7.22 7.22 1bf0A12 TRP 27 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.18 1bf0A12 TRP 27 HE3 0.29 -0.01 -0.06 -0.04 7.59 7.76 1bf0A12 TRP 27 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.42 1bf0A12 TRP 27 HZ3 0.18 0.01 -0.01 -0.04 7.13 7.27 1bf0A12 TRP 27 HH2 0.05 0.01 -0.00 -0.04 7.19 7.20 1bf0A12 THR 28 H 0.07 0.07 -0.09 -0.55 8.28 7.79 1bf0A12 THR 28 HA -0.45 0.16 0.54 -0.75 4.39 3.89 1bf0A12 THR 28 HB -0.09 0.03 0.05 -0.04 4.32 4.27 1bf0A12 THR 28 HG23 -0.16 0.00 -0.00 -0.04 1.22 1.02 1bf0A12 ALA 29 H -0.05 0.10 -0.28 -0.55 8.40 7.62 1bf0A12 ALA 29 HA -0.08 0.12 0.67 -0.75 4.34 4.29 1bf0A12 ALA 29 HB3 -0.11 0.00 0.06 -0.04 1.41 1.33 1bf0A12 LYS 30 H -0.10 0.50 0.10 -0.55 8.42 8.36 1bf0A12 LYS 30 HA 0.14 0.03 0.23 -0.75 4.32 3.96 1bf0A12 LYS 30 HB2 -0.02 0.04 -0.25 -0.04 1.87 1.60 1bf0A12 LYS 30 HB3 0.02 0.03 0.19 -0.04 1.79 1.98 1bf0A12 LYS 30 HG2 0.16 -0.04 0.04 -0.04 1.46 1.58 1bf0A12 LYS 30 HG3 0.27 -0.03 0.10 -0.04 1.46 1.75 1bf0A12 LYS 30 HD2 0.62 -0.03 0.01 -0.04 1.69 2.24 1bf0A12 LYS 30 HD3 0.20 0.21 0.07 -0.04 1.68 2.12 1bf0A12 LYS 30 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1bf0A12 LYS 30 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 1bf0A12 LYS 31 H -0.47 0.26 0.05 -0.55 8.42 7.71 1bf0A12 LYS 31 HA -0.39 0.08 0.50 -0.75 4.32 3.76 1bf0A12 LYS 31 HB2 -0.13 0.14 -0.19 -0.04 1.87 1.65 1bf0A12 LYS 31 HB3 -0.18 -0.00 -0.14 -0.04 1.79 1.43 1bf0A12 LYS 31 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.34 1bf0A12 LYS 31 HG3 -0.13 0.14 0.03 -0.04 1.46 1.46 1bf0A12 LYS 31 HD2 -0.09 -0.16 0.13 -0.04 1.69 1.53 1bf0A12 LYS 31 HD3 -0.06 0.08 0.06 -0.04 1.68 1.72 1bf0A12 LYS 31 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 1bf0A12 LYS 31 HE3 -0.06 0.02 0.05 -0.04 2.99 2.96 1bf0A12 CYS 32 H -0.23 0.13 0.10 -0.55 8.50 7.96 1bf0A12 CYS 32 HA -0.23 0.10 0.67 -0.75 4.58 4.37 1bf0A12 CYS 32 HB2 -0.05 0.00 0.09 -0.04 2.97 2.97 1bf0A12 CYS 32 HB3 0.09 0.01 -0.06 -0.04 2.97 2.97 1bf0A12 LEU 33 H -0.19 0.72 0.42 -0.55 8.37 8.77 1bf0A12 LEU 33 HA -0.04 0.16 0.83 -0.75 4.35 4.55 1bf0A12 LEU 33 HB2 -0.89 -0.04 0.01 -0.04 1.64 0.68 1bf0A12 LEU 33 HB3 -0.16 0.12 0.09 -0.04 1.64 1.65 1bf0A12 LEU 33 HG -0.39 -0.07 -0.05 -0.04 1.64 1.09 1bf0A12 LEU 33 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.80 1bf0A12 LEU 33 HD23 -0.12 0.04 -0.17 -0.04 0.89 0.60 1bf0A12 PRO 34 HA -0.37 0.14 0.92 -0.51 4.44 4.62 1bf0A12 PRO 34 HB2 -0.24 0.08 0.10 -0.04 2.28 2.17 1bf0A12 PRO 34 HB3 -0.53 -0.02 0.17 -0.04 2.02 1.60 1bf0A12 PRO 34 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1bf0A12 PRO 34 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1bf0A12 PRO 34 HD2 0.00 0.09 0.26 -0.04 3.68 4.00 1bf0A12 PRO 34 HD3 0.07 0.14 0.19 -0.04 3.65 4.01 1bf0A12 PHE 35 H -0.04 0.46 0.00 -0.55 8.34 8.21 1bf0A12 PHE 35 HA 0.03 0.10 0.28 -0.75 4.62 4.28 1bf0A12 PHE 35 HB2 0.07 -0.01 0.13 -0.04 3.15 3.30 1bf0A12 PHE 35 HB3 0.26 0.09 -0.11 -0.04 3.06 3.27 1bf0A12 PHE 35 HD2 0.14 -0.05 -0.23 -0.04 7.28 7.10 1bf0A12 PHE 35 HE2 0.04 0.13 -0.18 -0.04 7.38 7.34 1bf0A12 PHE 35 HZ -0.07 0.01 -0.05 -0.04 7.32 7.16 1bf0A12 LEU 36 H -0.09 0.44 0.19 -0.55 8.37 8.37 1bf0A12 LEU 36 HA -0.25 0.13 0.73 -0.75 4.35 4.21 1bf0A12 LEU 36 HB2 -0.03 -0.03 -0.11 -0.04 1.64 1.42 1bf0A12 LEU 36 HB3 -0.08 0.03 -0.19 -0.04 1.64 1.37 1bf0A12 LEU 36 HG -0.02 -0.08 -0.38 -0.04 1.64 1.12 1bf0A12 LEU 36 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 1bf0A12 LEU 36 HD23 -0.06 0.03 -0.13 -0.04 0.89 0.69 1bf0A12 PHE 37 H -0.07 0.88 0.27 -0.55 8.34 8.87 1bf0A12 PHE 37 HA -0.05 0.11 0.84 -0.75 4.62 4.77 1bf0A12 PHE 37 HB2 -0.22 0.03 -0.06 -0.04 3.15 2.86 1bf0A12 PHE 37 HB3 -0.08 0.04 0.03 -0.04 3.06 3.00 1bf0A12 PHE 37 HD2 0.04 0.03 -0.09 -0.04 7.28 7.22 1bf0A12 PHE 37 HE2 0.04 -0.04 -0.08 -0.04 7.38 7.26 1bf0A12 PHE 37 HZ 0.04 0.03 0.00 -0.04 7.32 7.36 1bf0A12 SER 38 H 0.28 0.51 0.16 -0.55 8.46 8.87 1bf0A12 SER 38 HA -0.14 0.09 0.34 -0.75 4.49 4.03 1bf0A12 SER 38 HB2 -0.03 -0.12 0.05 -0.04 3.95 3.80 1bf0A12 SER 38 HB3 0.02 0.10 0.06 -0.04 3.93 4.06 1bf0A12 GLY 39 H 0.11 0.13 -0.04 -0.55 8.43 8.08 1bf0A12 GLY 39 HA2 -0.30 0.11 0.28 -0.51 4.01 3.59 1bf0A12 GLY 39 HA3 -0.01 0.08 0.42 -0.51 4.01 3.99 1bf0A12 CYS 40 H 0.06 0.12 0.08 -0.55 8.50 8.22 1bf0A12 CYS 40 HA 0.10 0.16 0.63 -0.75 4.58 4.71 1bf0A12 CYS 40 HB2 0.05 0.09 0.07 -0.04 2.97 3.14 1bf0A12 CYS 40 HB3 0.04 0.04 0.08 -0.04 2.97 3.09 1bf0A12 GLY 41 H 0.17 0.30 0.21 -0.55 8.43 8.56 1bf0A12 GLY 41 HA2 0.06 0.09 0.22 -0.51 4.01 3.88 1bf0A12 GLY 41 HA3 0.08 0.01 0.73 -0.51 4.01 4.32 1bf0A12 GLY 42 H 0.20 0.06 0.06 -0.55 8.43 8.20 1bf0A12 GLY 42 HA2 -0.16 0.14 0.37 -0.51 4.01 3.85 1bf0A12 GLY 42 HA3 -0.33 0.05 0.30 -0.51 4.01 3.52 1bf0A12 ASN 43 H -0.26 0.14 0.08 -0.55 8.53 7.94 1bf0A12 ASN 43 HA -0.07 0.18 0.67 -0.75 4.76 4.79 1bf0A12 ASN 43 HB2 -0.07 0.10 -0.17 -0.04 2.88 2.70 1bf0A12 ASN 43 HB3 -0.09 0.01 0.06 -0.04 2.79 2.74 1bf0A12 ASN 43 HD21 -0.06 0.66 0.11 -0.04 7.03 7.70 1bf0A12 ASN 43 HD22 -0.05 -0.05 0.04 -0.04 7.74 7.64 1bf0A12 ALA 44 H -0.04 0.18 0.12 -0.55 8.40 8.11 1bf0A12 ALA 44 HA 0.05 0.18 0.69 -0.75 4.34 4.50 1bf0A12 ALA 44 HB3 -0.08 0.01 0.05 -0.04 1.41 1.36 1bf0A12 ASN 45 H 0.01 0.09 -0.10 -0.55 8.53 7.99 1bf0A12 ASN 45 HA 0.04 0.09 0.59 -0.75 4.76 4.73 1bf0A12 ASN 45 HB2 0.10 -0.06 -0.03 -0.04 2.88 2.86 1bf0A12 ASN 45 HB3 -0.06 0.02 0.05 -0.04 2.79 2.76 1bf0A12 ASN 45 HD21 0.06 0.30 0.11 -0.04 7.03 7.45 1bf0A12 ASN 45 HD22 0.28 -0.05 0.14 -0.04 7.74 8.08 1bf0A12 ARG 46 H -0.09 0.41 -0.12 -0.55 8.46 8.11 1bf0A12 ARG 46 HA -0.07 0.18 0.70 -0.75 4.34 4.39 1bf0A12 ARG 46 HB2 0.10 0.03 0.01 -0.04 1.90 1.99 1bf0A12 ARG 46 HB3 0.08 0.04 -0.09 -0.04 1.80 1.79 1bf0A12 ARG 46 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.62 1bf0A12 ARG 46 HG3 -0.02 -0.00 -0.09 -0.04 1.67 1.52 1bf0A12 ARG 46 HD2 -0.12 -0.15 -0.50 -0.04 3.22 2.41 1bf0A12 ARG 46 HD3 -0.18 0.11 -0.06 -0.04 3.22 3.05 1bf0A12 PHE 47 H 0.11 0.54 0.20 -0.55 8.34 8.64 1bf0A12 PHE 47 HA 0.10 0.08 0.72 -0.75 4.62 4.76 1bf0A12 PHE 47 HB2 0.28 0.06 -0.16 -0.04 3.15 3.29 1bf0A12 PHE 47 HB3 0.11 -0.10 -0.19 -0.04 3.06 2.84 1bf0A12 PHE 47 HD2 0.13 0.01 -0.31 -0.04 7.28 7.07 1bf0A12 PHE 47 HE2 0.07 -0.05 -0.08 -0.04 7.38 7.28 1bf0A12 PHE 47 HZ 0.10 -0.03 -0.13 -0.04 7.32 7.21 1bf0A12 GLN 48 H 0.23 0.10 0.11 -0.55 8.47 8.35 1bf0A12 GLN 48 HA 0.16 0.15 0.42 -0.75 4.36 4.34 1bf0A12 GLN 48 HB2 0.08 -0.13 0.19 -0.04 2.15 2.25 1bf0A12 GLN 48 HB3 0.08 0.04 0.05 -0.04 2.02 2.15 1bf0A12 GLN 48 HG2 0.08 0.06 0.03 -0.04 2.40 2.52 1bf0A12 GLN 48 HG3 0.12 0.02 0.07 -0.04 2.39 2.56 1bf0A12 GLN 48 HE21 0.04 -0.05 0.06 -0.04 6.97 6.97 1bf0A12 GLN 48 HE22 0.02 0.03 0.02 -0.04 7.69 7.73 1bf0A12 THR 49 H 0.06 0.03 0.10 -0.55 8.28 7.93 1bf0A12 THR 49 HA 0.12 0.30 0.76 -0.75 4.39 4.82 1bf0A12 THR 49 HB -0.09 -0.04 0.12 -0.04 4.32 4.27 1bf0A12 THR 49 HG23 0.05 0.05 -0.10 -0.04 1.22 1.18 1bf0A12 ILE 50 H -0.67 0.25 0.09 -0.55 8.25 7.38 1bf0A12 ILE 50 HA -1.10 0.09 0.27 -0.75 4.18 2.69 1bf0A12 ILE 50 HB -1.36 0.07 0.08 -0.04 1.89 0.64 1bf0A12 ILE 50 HG12 -0.24 -0.00 -0.05 -0.04 1.49 1.16 1bf0A12 ILE 50 HG13 -0.39 -0.00 0.00 -0.04 1.21 0.77 1bf0A12 ILE 50 HG23 -0.23 0.01 -0.00 -0.04 0.93 0.67 1bf0A12 ILE 50 HD13 0.00 0.03 -0.02 -0.04 0.88 0.85 1bf0A12 GLY 51 H -0.23 0.07 -0.26 -0.55 8.43 7.47 1bf0A12 GLY 51 HA2 -0.17 0.16 0.61 -0.51 4.01 4.10 1bf0A12 GLY 51 HA3 -0.14 0.09 0.25 -0.51 4.01 3.70 1bf0A12 GLU 52 H -0.16 0.25 -0.20 -0.55 8.60 7.94 1bf0A12 GLU 52 HA -0.19 0.18 0.58 -0.75 4.29 4.11 1bf0A12 GLU 52 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.06 1bf0A12 GLU 52 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 1bf0A12 GLU 52 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1bf0A12 GLU 52 HG3 -0.11 0.03 -0.02 -0.04 2.34 2.20 1bf0A12 CYS 53 H -0.25 0.22 -0.27 -0.55 8.50 7.66 1bf0A12 CYS 53 HA -1.62 0.07 0.25 -0.75 4.58 2.53 1bf0A12 CYS 53 HB2 0.16 0.01 -0.16 -0.04 2.97 2.94 1bf0A12 CYS 53 HB3 -0.11 0.16 -0.04 -0.04 2.97 2.94 1bf0A12 ARG 54 H -0.22 0.24 -0.27 -0.55 8.46 7.65 1bf0A12 ARG 54 HA -0.26 0.10 0.39 -0.75 4.34 3.82 1bf0A12 ARG 54 HB2 -0.11 0.05 0.02 -0.04 1.90 1.81 1bf0A12 ARG 54 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 1bf0A12 ARG 54 HG2 -0.18 0.05 -0.01 -0.04 1.67 1.49 1bf0A12 ARG 54 HG3 -0.16 0.02 -0.12 -0.04 1.67 1.38 1bf0A12 ARG 54 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.09 1bf0A12 ARG 54 HD3 -0.12 0.13 0.07 -0.04 3.22 3.26 1bf0A12 LYS 55 H -0.33 0.19 -0.45 -0.55 8.42 7.28 1bf0A12 LYS 55 HA -0.25 0.01 0.46 -0.75 4.32 3.79 1bf0A12 LYS 55 HB2 -0.20 0.18 0.15 -0.04 1.87 1.95 1bf0A12 LYS 55 HB3 -0.26 0.06 0.12 -0.04 1.79 1.68 1bf0A12 LYS 55 HG2 -0.17 -0.04 0.03 -0.04 1.46 1.24 1bf0A12 LYS 55 HG3 -0.14 0.08 0.09 -0.04 1.46 1.45 1bf0A12 LYS 55 HD2 -0.12 -0.07 0.02 -0.04 1.69 1.47 1bf0A12 LYS 55 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.52 1bf0A12 LYS 55 HE2 -0.10 0.06 0.01 -0.04 2.99 2.92 1bf0A12 LYS 55 HE3 -0.12 0.11 -0.00 -0.04 2.99 2.94 1bf0A12 LYS 56 H -0.53 0.17 -0.38 -0.55 8.42 7.12 1bf0A12 LYS 56 HA -0.43 0.16 0.75 -0.75 4.32 4.05 1bf0A12 LYS 56 HB2 -0.72 0.10 0.03 -0.04 1.87 1.24 1bf0A12 LYS 56 HB3 -0.84 -0.05 -0.06 -0.04 1.79 0.80 1bf0A12 LYS 56 HG2 -1.91 -0.04 0.10 -0.04 1.46 -0.42 1bf0A12 LYS 56 HG3 -0.67 0.04 0.00 -0.04 1.46 0.79 1bf0A12 LYS 56 HD2 -1.18 -0.06 0.01 -0.04 1.69 0.42 1bf0A12 LYS 56 HD3 -1.05 0.00 0.03 -0.04 1.68 0.62 1bf0A12 LYS 56 HE2 -0.22 0.00 -0.00 -0.04 2.99 2.73 1bf0A12 LYS 56 HE3 -0.15 0.02 -0.04 -0.04 2.99 2.78 1bf0A12 CYS 57 H -0.65 0.07 -0.23 -0.55 8.50 7.14 1bf0A12 CYS 57 HA -0.13 0.14 0.67 -0.75 4.58 4.51 1bf0A12 CYS 57 HB2 -1.43 0.16 -0.00 -0.04 2.97 1.65 1bf0A12 CYS 57 HB3 -1.91 0.03 0.03 -0.04 2.97 1.08 1bf0A12 LEU 58 H -0.99 0.07 0.04 -0.55 8.37 6.95 1bf0A12 LEU 58 HA -2.01 0.18 0.51 -0.75 4.35 2.28 1bf0A12 LEU 58 HB2 -0.45 -0.04 -0.01 -0.04 1.64 1.10 1bf0A12 LEU 58 HB3 -0.35 0.00 -0.06 -0.04 1.64 1.19 1bf0A12 LEU 58 HG -0.39 0.06 -0.19 -0.04 1.64 1.07 1bf0A12 LEU 58 HD13 0.03 0.02 -0.00 -0.04 0.93 0.94 1bf0A12 LEU 58 HD23 -0.24 0.03 0.09 -0.04 0.89 0.72 1bf0A12 GLY 59 H -0.63 -0.07 0.03 -0.55 8.43 7.21 1bf0A12 GLY 59 HA2 -0.09 0.03 0.28 -0.51 4.01 3.72 1bf0A12 GLY 59 HA3 0.02 0.16 0.63 -0.51 4.01 4.31 1bf0A12 LYS 60 H -0.24 0.15 -0.01 -0.55 8.42 7.77 1bf0A12 LYS 60 HA -0.10 0.26 0.57 -0.75 4.32 4.29 1bf0A12 LYS 60 HB2 -0.17 -0.08 -0.20 -0.04 1.87 1.38 1bf0A12 LYS 60 HB3 -0.11 0.03 -0.05 -0.04 1.79 1.61 1bf0A12 LYS 60 HG2 -0.18 0.13 -0.51 -0.04 1.46 0.86 1bf0A12 LYS 60 HG3 -0.27 0.10 -0.18 -0.04 1.46 1.07 1bf0A12 LYS 60 HD2 -0.14 0.01 -0.08 -0.04 1.69 1.45 1bf0A12 LYS 60 HD3 -0.12 -0.07 -0.08 -0.04 1.68 1.38 1bf0A12 LYS 60 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.80 1bf0A12 LYS 60 HE3 -0.09 0.08 -0.10 -0.04 2.99 2.85