============================================================================= 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 10.032 -9.085 1.803 -99.200 -91.000 TRP6 1 1.020 11.009 -7.278 2.972 -99.200 -91.000 TRP 5 1.040 5.858 -6.503 -7.669 -99.200 -91.000 TRP6 5 1.020 3.641 -5.727 -7.459 -99.200 -91.000 TYR 6 0.840 4.998 -7.213 -3.932 -99.200 -91.000 PHE 20 1.000 -14.841 3.247 -3.821 -99.200 -91.000 PHE 23 1.000 -5.196 0.141 5.968 -99.200 -91.000 TYR 24 0.840 1.677 5.137 1.658 -99.200 -91.000 PHE 25 1.000 5.541 -2.860 4.482 -99.200 -91.000 TRP 27 1.040 12.194 2.608 0.169 -99.200 -91.000 TRP6 27 1.020 13.574 0.696 0.170 -99.200 -91.000 PHE 35 1.000 -3.592 4.746 -0.839 -99.200 -91.000 PHE 37 1.000 -8.682 2.661 -6.175 -99.200 -91.000 PHE 47 1.000 -0.051 -4.034 0.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bf0A1 TRP 1 H 0.17 0.00 0.11 -0.55 7.97 7.70 1bf0A1 TRP 1 HA 0.01 -0.09 0.15 -0.75 4.62 3.93 1bf0A1 TRP 1 HB2 -0.02 -0.12 -0.14 -0.04 3.23 2.90 1bf0A1 TRP 1 HB3 -0.01 0.17 -0.27 -0.04 3.23 3.08 1bf0A1 TRP 1 HD1 -0.01 -0.00 -0.14 -0.04 7.22 7.02 1bf0A1 TRP 1 HE1 -0.00 0.14 0.01 -0.04 10.20 10.31 1bf0A1 TRP 1 HE3 0.01 0.06 -0.32 -0.04 7.59 7.30 1bf0A1 TRP 1 HZ2 0.01 -0.13 -0.08 -0.04 7.44 7.21 1bf0A1 TRP 1 HZ3 0.04 -0.02 -0.08 -0.04 7.13 7.04 1bf0A1 TRP 1 HH2 0.11 -0.02 -0.04 -0.04 7.19 7.20 1bf0A1 GLN 2 H -0.86 0.53 0.15 -0.55 8.47 7.75 1bf0A1 GLN 2 HA -0.86 0.14 0.45 -0.75 4.36 3.33 1bf0A1 GLN 2 HB2 -0.29 -0.06 -0.04 -0.04 2.15 1.72 1bf0A1 GLN 2 HB3 -0.30 0.06 0.02 -0.04 2.02 1.76 1bf0A1 GLN 2 HG2 -0.13 -0.03 -0.31 -0.04 2.40 1.89 1bf0A1 GLN 2 HG3 -0.12 -0.03 -0.05 -0.04 2.39 2.15 1bf0A1 GLN 2 HE21 -0.10 0.62 0.39 -0.04 6.97 7.85 1bf0A1 GLN 2 HE22 -0.04 -0.07 0.08 -0.04 7.69 7.62 1bf0A1 PRO 3 HA -0.39 0.06 0.22 -0.51 4.44 3.82 1bf0A1 PRO 3 HB2 0.18 0.03 -0.01 -0.04 2.28 2.44 1bf0A1 PRO 3 HB3 0.39 0.03 0.03 -0.04 2.02 2.43 1bf0A1 PRO 3 HG2 0.04 0.03 0.12 -0.04 2.03 2.18 1bf0A1 PRO 3 HG3 0.24 0.06 0.06 -0.04 2.03 2.34 1bf0A1 PRO 3 HD2 -0.36 0.09 0.18 -0.04 3.68 3.55 1bf0A1 PRO 3 HD3 -0.95 0.16 0.09 -0.04 3.65 2.92 1bf0A1 PRO 4 HA -0.06 0.17 0.57 -0.51 4.44 4.61 1bf0A1 PRO 4 HB2 -0.15 -0.08 0.22 -0.04 2.28 2.23 1bf0A1 PRO 4 HB3 -0.02 0.11 0.13 -0.04 2.02 2.19 1bf0A1 PRO 4 HG2 -0.12 -0.21 0.14 -0.04 2.03 1.80 1bf0A1 PRO 4 HG3 0.36 0.15 0.17 -0.04 2.03 2.67 1bf0A1 PRO 4 HD2 0.42 -0.00 0.13 -0.04 3.68 4.19 1bf0A1 PRO 4 HD3 0.05 0.34 0.28 -0.04 3.65 4.28 1bf0A1 TRP 5 H -0.33 0.08 0.14 -0.55 7.97 7.31 1bf0A1 TRP 5 HA -0.19 0.20 0.64 -0.75 4.62 4.52 1bf0A1 TRP 5 HB2 -0.20 0.04 -0.08 -0.04 3.23 2.95 1bf0A1 TRP 5 HB3 -0.22 0.06 0.05 -0.04 3.23 3.07 1bf0A1 TRP 5 HD1 -0.29 0.02 0.06 -0.04 7.22 6.97 1bf0A1 TRP 5 HE1 -0.09 0.03 0.05 -0.04 10.20 10.15 1bf0A1 TRP 5 HE3 0.01 -0.01 -0.05 -0.04 7.59 7.50 1bf0A1 TRP 5 HZ2 0.15 0.01 0.03 -0.04 7.44 7.60 1bf0A1 TRP 5 HZ3 0.13 0.07 -0.07 -0.04 7.13 7.22 1bf0A1 TRP 5 HH2 0.12 0.02 0.05 -0.04 7.19 7.34 1bf0A1 TYR 6 H -0.88 0.10 0.10 -0.55 8.29 7.05 1bf0A1 TYR 6 HA 0.30 0.06 0.31 -0.75 4.56 4.47 1bf0A1 TYR 6 HB2 -0.02 0.01 -0.06 -0.04 3.06 2.95 1bf0A1 TYR 6 HB3 -0.12 0.04 0.07 -0.04 2.98 2.94 1bf0A1 TYR 6 HD2 -1.06 0.08 0.04 -0.04 7.15 6.17 1bf0A1 TYR 6 HE2 -0.89 0.08 0.11 -0.04 6.85 6.11 1bf0A1 CYS 7 H 0.33 0.10 -0.22 -0.55 8.50 8.15 1bf0A1 CYS 7 HA 0.44 0.05 0.25 -0.75 4.58 4.57 1bf0A1 CYS 7 HB2 0.43 0.06 -0.05 -0.04 2.97 3.37 1bf0A1 CYS 7 HB3 0.59 0.03 -0.03 -0.04 2.97 3.51 1bf0A1 LYS 8 H 0.06 0.36 -0.15 -0.55 8.42 8.13 1bf0A1 LYS 8 HA -0.19 0.02 0.60 -0.75 4.32 4.00 1bf0A1 LYS 8 HB2 -0.25 0.15 0.07 -0.04 1.87 1.79 1bf0A1 LYS 8 HB3 -0.44 -0.05 0.15 -0.04 1.79 1.41 1bf0A1 LYS 8 HG2 -2.32 -0.04 -0.03 -0.04 1.46 -0.97 1bf0A1 LYS 8 HG3 -0.80 -0.09 -0.11 -0.04 1.46 0.42 1bf0A1 LYS 8 HD2 -1.13 -0.00 -0.02 -0.04 1.69 0.49 1bf0A1 LYS 8 HD3 -0.45 0.13 0.00 -0.04 1.68 1.32 1bf0A1 LYS 8 HE2 -0.36 0.00 0.01 -0.04 2.99 2.60 1bf0A1 LYS 8 HE3 -0.44 -0.02 0.03 -0.04 2.99 2.52 1bf0A1 GLU 9 H 0.19 0.42 -0.41 -0.55 8.60 8.25 1bf0A1 GLU 9 HA 0.06 0.09 0.49 -0.75 4.29 4.17 1bf0A1 GLU 9 HB2 0.30 -0.07 -0.23 -0.04 2.09 2.05 1bf0A1 GLU 9 HB3 0.27 0.09 0.12 -0.04 1.99 2.43 1bf0A1 GLU 9 HG2 0.10 0.07 -0.09 -0.04 2.34 2.38 1bf0A1 GLU 9 HG3 0.15 -0.03 -0.11 -0.04 2.34 2.31 1bf0A1 PRO 10 HA -0.04 0.03 0.17 -0.51 4.44 4.09 1bf0A1 PRO 10 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.17 1bf0A1 PRO 10 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 1bf0A1 PRO 10 HG2 -0.03 0.01 0.06 -0.04 2.03 2.04 1bf0A1 PRO 10 HG3 -0.02 0.08 0.06 -0.04 2.03 2.10 1bf0A1 PRO 10 HD2 -0.00 0.03 0.17 -0.04 3.68 3.83 1bf0A1 PRO 10 HD3 -0.01 0.30 0.32 -0.04 3.65 4.22 1bf0A1 VAL 11 H -0.26 0.10 0.13 -0.55 8.24 7.67 1bf0A1 VAL 11 HA -0.30 0.05 0.67 -0.75 4.13 3.79 1bf0A1 VAL 11 HB -1.05 0.03 0.07 -0.04 2.12 1.13 1bf0A1 VAL 11 HG13 -0.54 -0.01 0.01 -0.04 0.97 0.39 1bf0A1 VAL 11 HG23 -1.31 0.01 -0.11 -0.04 0.95 -0.50 1bf0A1 ARG 12 H -0.10 0.22 0.17 -0.55 8.46 8.19 1bf0A1 ARG 12 HA -0.01 0.13 0.74 -0.75 4.34 4.45 1bf0A1 ARG 12 HB2 0.13 -0.20 0.07 -0.04 1.90 1.86 1bf0A1 ARG 12 HB3 0.09 0.26 0.04 -0.04 1.80 2.15 1bf0A1 ARG 12 HG2 0.00 0.09 -0.37 -0.04 1.67 1.36 1bf0A1 ARG 12 HG3 0.05 -0.04 -0.26 -0.04 1.67 1.38 1bf0A1 ARG 12 HD2 0.02 0.04 -0.09 -0.04 3.22 3.15 1bf0A1 ARG 12 HD3 -0.01 0.05 -0.16 -0.04 3.22 3.06 1bf0A1 ILE 13 H 0.07 0.12 0.15 -0.55 8.25 8.05 1bf0A1 ILE 13 HA 0.38 0.16 0.99 -0.75 4.18 4.95 1bf0A1 ILE 13 HB 0.22 0.02 0.04 -0.04 1.89 2.12 1bf0A1 ILE 13 HG12 0.05 -0.05 -0.16 -0.04 1.49 1.29 1bf0A1 ILE 13 HG13 0.21 0.02 0.28 -0.04 1.21 1.68 1bf0A1 ILE 13 HG23 0.05 0.07 0.06 -0.04 0.93 1.07 1bf0A1 ILE 13 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 1bf0A1 GLY 14 H 0.05 0.01 0.12 -0.55 8.43 8.07 1bf0A1 GLY 14 HA2 0.01 0.20 0.20 -0.51 4.01 3.91 1bf0A1 GLY 14 HA3 -0.06 -0.10 0.22 -0.51 4.01 3.55 1bf0A1 SER 15 H -0.05 0.33 0.04 -0.55 8.46 8.24 1bf0A1 SER 15 HA -0.04 0.07 0.62 -0.75 4.49 4.38 1bf0A1 SER 15 HB2 -0.02 0.00 0.06 -0.04 3.95 3.96 1bf0A1 SER 15 HB3 -0.02 -0.02 -0.00 -0.04 3.93 3.85 1bf0A1 CYS 16 H -0.07 0.47 0.14 -0.55 8.50 8.49 1bf0A1 CYS 16 HA -0.04 0.06 0.38 -0.75 4.58 4.22 1bf0A1 CYS 16 HB2 -0.03 0.02 0.10 -0.04 2.97 3.02 1bf0A1 CYS 16 HB3 -0.04 0.19 0.22 -0.04 2.97 3.31 1bf0A1 LYS 17 H -0.04 0.15 0.09 -0.55 8.42 8.06 1bf0A1 LYS 17 HA -0.07 0.09 0.26 -0.75 4.32 3.84 1bf0A1 LYS 17 HB2 -0.04 0.00 0.17 -0.04 1.87 1.97 1bf0A1 LYS 17 HB3 -0.04 0.03 0.18 -0.04 1.79 1.91 1bf0A1 LYS 17 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 1bf0A1 LYS 17 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 1bf0A1 LYS 17 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1bf0A1 LYS 17 HD3 -0.04 -0.01 -0.15 -0.04 1.68 1.44 1bf0A1 LYS 17 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1bf0A1 LYS 17 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1bf0A1 LYS 18 H -0.16 0.67 0.01 -0.55 8.42 8.39 1bf0A1 LYS 18 HA -0.20 0.06 0.52 -0.75 4.32 3.95 1bf0A1 LYS 18 HB2 -0.13 0.04 -0.06 -0.04 1.87 1.68 1bf0A1 LYS 18 HB3 -0.22 -0.01 -0.04 -0.04 1.79 1.48 1bf0A1 LYS 18 HG2 -0.95 0.03 -0.19 -0.04 1.46 0.31 1bf0A1 LYS 18 HG3 -0.28 -0.01 0.07 -0.04 1.46 1.20 1bf0A1 LYS 18 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1bf0A1 LYS 18 HD3 0.13 -0.02 -0.05 -0.04 1.68 1.70 1bf0A1 LYS 18 HE2 0.12 -0.02 -0.01 -0.04 2.99 3.03 1bf0A1 LYS 18 HE3 0.12 0.01 -0.02 -0.04 2.99 3.05 1bf0A1 GLN 19 H -0.33 0.22 0.14 -0.55 8.47 7.95 1bf0A1 GLN 19 HA -0.36 0.29 0.83 -0.75 4.36 4.37 1bf0A1 GLN 19 HB2 -0.12 -0.03 -0.09 -0.04 2.15 1.87 1bf0A1 GLN 19 HB3 -0.10 -0.01 -0.21 -0.04 2.02 1.66 1bf0A1 GLN 19 HG2 -0.12 -0.07 -0.21 -0.04 2.40 1.96 1bf0A1 GLN 19 HG3 -0.07 -0.00 -0.13 -0.04 2.39 2.16 1bf0A1 GLN 19 HE21 -0.17 0.26 -0.59 -0.04 6.97 6.43 1bf0A1 GLN 19 HE22 -0.10 -0.08 -0.09 -0.04 7.69 7.39 1bf0A1 PHE 20 H -0.07 0.89 0.31 -0.55 8.34 8.91 1bf0A1 PHE 20 HA 0.01 0.09 0.79 -0.75 4.62 4.75 1bf0A1 PHE 20 HB2 0.19 -0.02 0.01 -0.04 3.15 3.29 1bf0A1 PHE 20 HB3 0.06 -0.00 0.07 -0.04 3.06 3.15 1bf0A1 PHE 20 HD2 0.05 -0.00 -0.15 -0.04 7.28 7.14 1bf0A1 PHE 20 HE2 -0.02 0.05 -0.06 -0.04 7.38 7.30 1bf0A1 PHE 20 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.19 1bf0A1 SER 21 H 0.09 0.11 0.16 -0.55 8.46 8.27 1bf0A1 SER 21 HA -0.15 0.09 0.56 -0.75 4.49 4.23 1bf0A1 SER 21 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.00 1bf0A1 SER 21 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1bf0A1 SER 22 H -0.46 0.52 0.28 -0.55 8.46 8.26 1bf0A1 SER 22 HA -0.23 0.22 0.68 -0.75 4.49 4.40 1bf0A1 SER 22 HB2 -0.68 -0.01 -0.15 -0.04 3.95 3.07 1bf0A1 SER 22 HB3 -0.51 0.04 -0.26 -0.04 3.93 3.16 1bf0A1 PHE 23 H 0.14 0.31 0.21 -0.55 8.34 8.45 1bf0A1 PHE 23 HA 0.22 0.24 0.84 -0.75 4.62 5.17 1bf0A1 PHE 23 HB2 0.20 -0.07 -0.06 -0.04 3.15 3.19 1bf0A1 PHE 23 HB3 0.07 -0.00 -0.16 -0.04 3.06 2.93 1bf0A1 PHE 23 HD2 0.03 0.14 -0.38 -0.04 7.28 7.03 1bf0A1 PHE 23 HE2 0.00 0.05 -0.18 -0.04 7.38 7.20 1bf0A1 PHE 23 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 1bf0A1 TYR 24 H 0.26 0.74 0.34 -0.55 8.29 9.08 1bf0A1 TYR 24 HA 0.51 0.37 0.95 -0.75 4.56 5.64 1bf0A1 TYR 24 HB2 0.14 0.10 0.08 -0.04 3.06 3.34 1bf0A1 TYR 24 HB3 0.08 -0.06 -0.02 -0.04 2.98 2.94 1bf0A1 TYR 24 HD2 0.01 0.09 -0.28 -0.04 7.15 6.93 1bf0A1 TYR 24 HE2 0.05 0.00 -0.10 -0.04 6.85 6.76 1bf0A1 PHE 25 H 0.73 0.25 0.12 -0.55 8.34 8.88 1bf0A1 PHE 25 HA 0.06 0.01 0.59 -0.75 4.62 4.53 1bf0A1 PHE 25 HB2 0.14 -0.04 -0.04 -0.04 3.15 3.17 1bf0A1 PHE 25 HB3 0.30 0.00 -0.03 -0.04 3.06 3.28 1bf0A1 PHE 25 HD2 -0.10 0.02 -0.37 -0.04 7.28 6.78 1bf0A1 PHE 25 HE2 -0.13 -0.02 -0.25 -0.04 7.38 6.94 1bf0A1 PHE 25 HZ -0.19 0.21 -0.31 -0.04 7.32 6.98 1bf0A1 LYS 26 H -0.23 0.61 0.39 -0.55 8.42 8.63 1bf0A1 LYS 26 HA 0.40 0.10 0.66 -0.75 4.32 4.72 1bf0A1 LYS 26 HB2 -0.03 0.03 0.12 -0.04 1.87 1.94 1bf0A1 LYS 26 HB3 -0.11 0.14 0.27 -0.04 1.79 2.05 1bf0A1 LYS 26 HG2 0.04 0.06 0.02 -0.04 1.46 1.53 1bf0A1 LYS 26 HG3 0.08 -0.22 -0.08 -0.04 1.46 1.20 1bf0A1 LYS 26 HD2 0.34 0.05 0.01 -0.04 1.69 2.05 1bf0A1 LYS 26 HD3 0.15 0.02 -0.02 -0.04 1.68 1.79 1bf0A1 LYS 26 HE2 0.38 0.07 0.15 -0.04 2.99 3.54 1bf0A1 LYS 26 HE3 0.24 0.06 0.04 -0.04 2.99 3.29 1bf0A1 TRP 27 H 0.53 0.31 0.26 -0.55 7.97 8.52 1bf0A1 TRP 27 HA 0.31 0.07 0.33 -0.75 4.62 4.57 1bf0A1 TRP 27 HB2 0.24 -0.03 -0.19 -0.04 3.23 3.21 1bf0A1 TRP 27 HB3 0.20 0.15 0.21 -0.04 3.23 3.76 1bf0A1 TRP 27 HD1 0.10 -0.04 -0.00 -0.04 7.22 7.23 1bf0A1 TRP 27 HE1 0.07 -0.01 -0.03 -0.04 10.20 10.18 1bf0A1 TRP 27 HE3 0.22 -0.04 -0.07 -0.04 7.59 7.66 1bf0A1 TRP 27 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.42 1bf0A1 TRP 27 HZ3 0.10 0.00 -0.01 -0.04 7.13 7.18 1bf0A1 TRP 27 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 1bf0A1 THR 28 H 0.05 0.08 -0.03 -0.55 8.28 7.84 1bf0A1 THR 28 HA -0.44 0.21 0.70 -0.75 4.39 4.11 1bf0A1 THR 28 HB -0.13 0.03 0.13 -0.04 4.32 4.31 1bf0A1 THR 28 HG23 -0.33 0.00 -0.02 -0.04 1.22 0.83 1bf0A1 ALA 29 H 0.00 0.03 -0.46 -0.55 8.40 7.42 1bf0A1 ALA 29 HA -0.05 0.15 0.71 -0.75 4.34 4.40 1bf0A1 ALA 29 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 1bf0A1 LYS 30 H -0.01 0.50 0.15 -0.55 8.42 8.51 1bf0A1 LYS 30 HA 0.23 0.05 0.27 -0.75 4.32 4.12 1bf0A1 LYS 30 HB2 0.02 0.03 -0.23 -0.04 1.87 1.64 1bf0A1 LYS 30 HB3 0.00 0.01 0.25 -0.04 1.79 2.01 1bf0A1 LYS 30 HG2 0.08 -0.03 0.05 -0.04 1.46 1.53 1bf0A1 LYS 30 HG3 0.16 -0.03 0.12 -0.04 1.46 1.67 1bf0A1 LYS 30 HD2 0.30 0.02 0.02 -0.04 1.69 1.99 1bf0A1 LYS 30 HD3 0.10 0.01 -0.04 -0.04 1.68 1.72 1bf0A1 LYS 30 HE2 0.24 -0.03 0.01 -0.04 2.99 3.18 1bf0A1 LYS 30 HE3 0.35 0.04 0.03 -0.04 2.99 3.37 1bf0A1 LYS 31 H -0.42 0.22 0.09 -0.55 8.42 7.76 1bf0A1 LYS 31 HA -0.74 0.08 0.52 -0.75 4.32 3.43 1bf0A1 LYS 31 HB2 -0.27 -0.02 0.08 -0.04 1.87 1.62 1bf0A1 LYS 31 HB3 -0.22 0.12 -0.09 -0.04 1.79 1.56 1bf0A1 LYS 31 HG2 -0.17 0.03 -0.33 -0.04 1.46 0.96 1bf0A1 LYS 31 HG3 -0.22 -0.04 -0.23 -0.04 1.46 0.93 1bf0A1 LYS 31 HD2 -0.10 -0.02 -0.09 -0.04 1.69 1.45 1bf0A1 LYS 31 HD3 -0.13 0.02 -0.06 -0.04 1.68 1.47 1bf0A1 LYS 31 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.81 1bf0A1 LYS 31 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.78 1bf0A1 CYS 32 H -0.46 0.14 0.12 -0.55 8.50 7.75 1bf0A1 CYS 32 HA -0.36 0.15 0.98 -0.75 4.58 4.60 1bf0A1 CYS 32 HB2 -0.19 -0.06 -0.04 -0.04 2.97 2.65 1bf0A1 CYS 32 HB3 0.04 0.08 -0.19 -0.04 2.97 2.86 1bf0A1 LEU 33 H -0.43 0.71 0.42 -0.55 8.37 8.53 1bf0A1 LEU 33 HA -0.09 0.18 0.86 -0.75 4.35 4.54 1bf0A1 LEU 33 HB2 -1.09 -0.04 0.08 -0.04 1.64 0.56 1bf0A1 LEU 33 HB3 -0.16 0.10 0.08 -0.04 1.64 1.62 1bf0A1 LEU 33 HG -0.28 -0.06 0.01 -0.04 1.64 1.27 1bf0A1 LEU 33 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1bf0A1 LEU 33 HD23 -0.15 -0.01 -0.24 -0.04 0.89 0.46 1bf0A1 PRO 34 HA -0.11 0.19 0.87 -0.51 4.44 4.88 1bf0A1 PRO 34 HB2 -0.09 0.07 0.04 -0.04 2.28 2.26 1bf0A1 PRO 34 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 1bf0A1 PRO 34 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1bf0A1 PRO 34 HG3 0.10 0.02 0.09 -0.04 2.03 2.19 1bf0A1 PRO 34 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 1bf0A1 PRO 34 HD3 0.07 0.15 0.26 -0.04 3.65 4.09 1bf0A1 PHE 35 H -0.10 0.75 0.35 -0.55 8.34 8.78 1bf0A1 PHE 35 HA 0.03 0.10 0.47 -0.75 4.62 4.46 1bf0A1 PHE 35 HB2 0.10 -0.00 0.13 -0.04 3.15 3.33 1bf0A1 PHE 35 HB3 0.23 0.06 -0.15 -0.04 3.06 3.16 1bf0A1 PHE 35 HD2 0.18 0.07 -0.17 -0.04 7.28 7.32 1bf0A1 PHE 35 HE2 0.22 0.14 -0.24 -0.04 7.38 7.46 1bf0A1 PHE 35 HZ 0.10 -0.08 -0.15 -0.04 7.32 7.16 1bf0A1 LEU 36 H 0.13 0.45 0.22 -0.55 8.37 8.62 1bf0A1 LEU 36 HA -0.24 0.11 0.69 -0.75 4.35 4.15 1bf0A1 LEU 36 HB2 -0.00 -0.04 -0.09 -0.04 1.64 1.47 1bf0A1 LEU 36 HB3 -0.06 0.03 -0.17 -0.04 1.64 1.40 1bf0A1 LEU 36 HG -0.03 -0.06 -0.38 -0.04 1.64 1.14 1bf0A1 LEU 36 HD13 -0.03 0.00 -0.13 -0.04 0.93 0.73 1bf0A1 LEU 36 HD23 -0.08 0.03 -0.12 -0.04 0.89 0.67 1bf0A1 PHE 37 H 0.05 0.83 0.27 -0.55 8.34 8.93 1bf0A1 PHE 37 HA 0.10 0.17 0.86 -0.75 4.62 4.99 1bf0A1 PHE 37 HB2 -0.03 0.02 -0.03 -0.04 3.15 3.07 1bf0A1 PHE 37 HB3 -0.05 0.07 0.02 -0.04 3.06 3.05 1bf0A1 PHE 37 HD2 0.19 0.04 -0.13 -0.04 7.28 7.34 1bf0A1 PHE 37 HE2 0.06 -0.05 -0.05 -0.04 7.38 7.29 1bf0A1 PHE 37 HZ 0.05 0.06 0.02 -0.04 7.32 7.41 1bf0A1 SER 38 H -0.17 0.66 0.17 -0.55 8.46 8.58 1bf0A1 SER 38 HA -0.23 0.32 0.75 -0.75 4.49 4.57 1bf0A1 SER 38 HB2 -0.18 -0.18 -0.19 -0.04 3.95 3.36 1bf0A1 SER 38 HB3 -0.14 0.05 0.05 -0.04 3.93 3.84 1bf0A1 GLY 39 H -1.04 0.19 -0.09 -0.55 8.43 6.94 1bf0A1 GLY 39 HA2 -1.19 0.01 0.29 -0.51 4.01 2.61 1bf0A1 GLY 39 HA3 -0.17 0.20 0.65 -0.51 4.01 4.18 1bf0A1 CYS 40 H -0.16 0.19 -0.25 -0.55 8.50 7.74 1bf0A1 CYS 40 HA -0.03 0.15 0.38 -0.75 4.58 4.32 1bf0A1 CYS 40 HB2 -0.05 -0.05 0.02 -0.04 2.97 2.85 1bf0A1 CYS 40 HB3 -0.02 0.08 0.11 -0.04 2.97 3.10 1bf0A1 GLY 41 H 0.01 0.46 0.13 -0.55 8.43 8.48 1bf0A1 GLY 41 HA2 0.06 0.08 0.27 -0.51 4.01 3.91 1bf0A1 GLY 41 HA3 0.03 0.10 0.84 -0.51 4.01 4.48 1bf0A1 GLY 42 H 0.27 0.11 0.05 -0.55 8.43 8.31 1bf0A1 GLY 42 HA2 0.25 0.14 0.57 -0.51 4.01 4.46 1bf0A1 GLY 42 HA3 0.46 -0.00 0.25 -0.51 4.01 4.21 1bf0A1 ASN 43 H 0.14 0.05 -0.02 -0.55 8.53 8.16 1bf0A1 ASN 43 HA 0.06 0.20 0.69 -0.75 4.76 4.95 1bf0A1 ASN 43 HB2 0.03 0.05 0.07 -0.04 2.88 2.98 1bf0A1 ASN 43 HB3 0.05 0.12 -0.19 -0.04 2.79 2.73 1bf0A1 ASN 43 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 1bf0A1 ASN 43 HD22 0.04 0.75 0.02 -0.04 7.74 8.50 1bf0A1 ALA 44 H 0.12 0.11 0.15 -0.55 8.40 8.22 1bf0A1 ALA 44 HA 0.06 0.09 0.48 -0.75 4.34 4.21 1bf0A1 ALA 44 HB3 0.21 0.06 0.04 -0.04 1.41 1.68 1bf0A1 ASN 45 H 0.12 0.06 0.08 -0.55 8.53 8.24 1bf0A1 ASN 45 HA 0.03 0.17 0.80 -0.75 4.76 5.01 1bf0A1 ASN 45 HB2 0.21 0.04 0.03 -0.04 2.88 3.11 1bf0A1 ASN 45 HB3 0.17 -0.01 0.08 -0.04 2.79 2.99 1bf0A1 ASN 45 HD21 0.21 0.56 0.12 -0.04 7.03 7.87 1bf0A1 ASN 45 HD22 0.42 0.13 0.15 -0.04 7.74 8.40 1bf0A1 ARG 46 H -0.14 0.15 -0.42 -0.55 8.46 7.50 1bf0A1 ARG 46 HA 0.15 0.36 0.96 -0.75 4.34 5.06 1bf0A1 ARG 46 HB2 -0.10 0.05 -0.08 -0.04 1.90 1.72 1bf0A1 ARG 46 HB3 0.18 0.00 -0.14 -0.04 1.80 1.81 1bf0A1 ARG 46 HG2 -0.07 -0.17 -0.07 -0.04 1.67 1.32 1bf0A1 ARG 46 HG3 -0.17 0.05 0.02 -0.04 1.67 1.53 1bf0A1 ARG 46 HD2 -0.42 0.05 -0.09 -0.04 3.22 2.72 1bf0A1 ARG 46 HD3 -0.73 0.06 -0.08 -0.04 3.22 2.42 1bf0A1 PHE 47 H 0.29 0.63 0.24 -0.55 8.34 8.94 1bf0A1 PHE 47 HA 0.05 0.06 0.60 -0.75 4.62 4.58 1bf0A1 PHE 47 HB2 0.22 0.04 0.09 -0.04 3.15 3.46 1bf0A1 PHE 47 HB3 0.06 -0.13 0.03 -0.04 3.06 2.97 1bf0A1 PHE 47 HD2 0.11 0.08 -0.32 -0.04 7.28 7.11 1bf0A1 PHE 47 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.25 1bf0A1 PHE 47 HZ -0.07 -0.04 -0.05 -0.04 7.32 7.12 1bf0A1 GLN 48 H 0.14 0.13 0.16 -0.55 8.47 8.35 1bf0A1 GLN 48 HA 0.11 0.20 0.44 -0.75 4.36 4.36 1bf0A1 GLN 48 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 1bf0A1 GLN 48 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1bf0A1 GLN 48 HG2 0.05 0.01 -0.14 -0.04 2.40 2.28 1bf0A1 GLN 48 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1bf0A1 GLN 48 HE21 0.03 0.08 0.06 -0.04 6.97 7.10 1bf0A1 GLN 48 HE22 0.05 -0.03 0.03 -0.04 7.69 7.70 1bf0A1 THR 49 H 0.16 0.16 -0.08 -0.55 8.28 7.97 1bf0A1 THR 49 HA 0.15 0.23 0.48 -0.75 4.39 4.49 1bf0A1 THR 49 HB -0.05 -0.03 0.11 -0.04 4.32 4.31 1bf0A1 THR 49 HG23 0.04 0.05 -0.09 -0.04 1.22 1.18 1bf0A1 ILE 50 H -0.39 0.27 0.08 -0.55 8.25 7.66 1bf0A1 ILE 50 HA -0.55 0.12 0.59 -0.75 4.18 3.58 1bf0A1 ILE 50 HB -1.14 0.05 0.03 -0.04 1.89 0.79 1bf0A1 ILE 50 HG12 -0.34 -0.04 0.13 -0.04 1.49 1.20 1bf0A1 ILE 50 HG13 -0.57 -0.01 0.00 -0.04 1.21 0.60 1bf0A1 ILE 50 HG23 -0.27 0.02 -0.02 -0.04 0.93 0.62 1bf0A1 ILE 50 HD13 -0.26 0.05 0.01 -0.04 0.88 0.64 1bf0A1 GLY 51 H -0.15 0.05 -0.39 -0.55 8.43 7.39 1bf0A1 GLY 51 HA2 -0.14 0.22 0.67 -0.51 4.01 4.25 1bf0A1 GLY 51 HA3 -0.10 0.09 0.24 -0.51 4.01 3.74 1bf0A1 GLU 52 H -0.07 0.10 -0.18 -0.55 8.60 7.90 1bf0A1 GLU 52 HA -0.03 0.20 0.57 -0.75 4.29 4.27 1bf0A1 GLU 52 HB2 0.05 -0.01 0.06 -0.04 2.09 2.15 1bf0A1 GLU 52 HB3 0.19 -0.00 0.09 -0.04 1.99 2.22 1bf0A1 GLU 52 HG2 0.14 -0.03 0.06 -0.04 2.34 2.47 1bf0A1 GLU 52 HG3 0.23 0.04 -0.02 -0.04 2.34 2.55 1bf0A1 CYS 53 H -0.27 0.07 -0.28 -0.55 8.50 7.47 1bf0A1 CYS 53 HA -2.28 0.08 0.23 -0.75 4.58 1.85 1bf0A1 CYS 53 HB2 -0.43 0.03 0.02 -0.04 2.97 2.54 1bf0A1 CYS 53 HB3 -0.33 0.21 -0.07 -0.04 2.97 2.75 1bf0A1 ARG 54 H -0.26 0.19 -0.30 -0.55 8.46 7.53 1bf0A1 ARG 54 HA -0.21 0.11 0.30 -0.75 4.34 3.79 1bf0A1 ARG 54 HB2 -0.15 0.06 0.02 -0.04 1.90 1.79 1bf0A1 ARG 54 HB3 -0.12 0.05 0.01 -0.04 1.80 1.70 1bf0A1 ARG 54 HG2 -0.16 0.03 -0.18 -0.04 1.67 1.32 1bf0A1 ARG 54 HG3 -0.14 -0.06 -0.11 -0.04 1.67 1.32 1bf0A1 ARG 54 HD2 -0.11 0.02 -0.00 -0.04 3.22 3.08 1bf0A1 ARG 54 HD3 -0.15 0.04 0.03 -0.04 3.22 3.10 1bf0A1 LYS 55 H -0.22 0.46 -0.40 -0.55 8.42 7.71 1bf0A1 LYS 55 HA -0.19 -0.01 0.52 -0.75 4.32 3.90 1bf0A1 LYS 55 HB2 -0.09 0.15 0.10 -0.04 1.87 1.99 1bf0A1 LYS 55 HB3 -0.10 0.04 0.11 -0.04 1.79 1.79 1bf0A1 LYS 55 HG2 -0.09 0.12 0.01 -0.04 1.46 1.46 1bf0A1 LYS 55 HG3 -0.11 -0.04 -0.03 -0.04 1.46 1.24 1bf0A1 LYS 55 HD2 -0.05 -0.05 0.07 -0.04 1.69 1.62 1bf0A1 LYS 55 HD3 -0.05 0.02 0.03 -0.04 1.68 1.63 1bf0A1 LYS 55 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1bf0A1 LYS 55 HE3 -0.06 0.15 0.04 -0.04 2.99 3.07 1bf0A1 LYS 56 H -0.30 0.15 -0.19 -0.55 8.42 7.54 1bf0A1 LYS 56 HA -0.53 0.19 0.80 -0.75 4.32 4.03 1bf0A1 LYS 56 HB2 -0.09 0.07 0.05 -0.04 1.87 1.85 1bf0A1 LYS 56 HB3 -1.25 -0.08 -0.00 -0.04 1.79 0.42 1bf0A1 LYS 56 HG2 -1.40 0.03 0.05 -0.04 1.46 0.09 1bf0A1 LYS 56 HG3 -0.39 0.01 -0.11 -0.04 1.46 0.92 1bf0A1 LYS 56 HD2 -0.90 -0.03 0.04 -0.04 1.69 0.75 1bf0A1 LYS 56 HD3 -0.87 0.01 0.03 -0.04 1.68 0.81 1bf0A1 LYS 56 HE2 -0.25 0.00 -0.03 -0.04 2.99 2.67 1bf0A1 LYS 56 HE3 -0.24 -0.03 -0.10 -0.04 2.99 2.58 1bf0A1 CYS 57 H -0.61 0.10 -0.07 -0.55 8.50 7.36 1bf0A1 CYS 57 HA -0.16 0.16 0.63 -0.75 4.58 4.46 1bf0A1 CYS 57 HB2 -1.77 0.08 -0.02 -0.04 2.97 1.22 1bf0A1 CYS 57 HB3 -2.08 0.06 0.01 -0.04 2.97 0.92 1bf0A1 LEU 58 H -1.02 -0.01 -0.07 -0.55 8.37 6.71 1bf0A1 LEU 58 HA -1.64 0.21 0.64 -0.75 4.35 2.80 1bf0A1 LEU 58 HB2 -0.42 -0.05 0.01 -0.04 1.64 1.14 1bf0A1 LEU 58 HB3 -0.33 0.02 -0.07 -0.04 1.64 1.23 1bf0A1 LEU 58 HG -0.31 0.08 -0.26 -0.04 1.64 1.10 1bf0A1 LEU 58 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1bf0A1 LEU 58 HD23 -0.15 0.03 0.07 -0.04 0.89 0.79 1bf0A1 GLY 59 H -0.61 -0.08 0.04 -0.55 8.43 7.23 1bf0A1 GLY 59 HA2 -0.07 0.03 0.28 -0.51 4.01 3.75 1bf0A1 GLY 59 HA3 0.05 0.16 0.64 -0.51 4.01 4.35 1bf0A1 LYS 60 H -0.19 0.08 0.03 -0.55 8.42 7.78 1bf0A1 LYS 60 HA -0.07 0.17 0.36 -0.75 4.32 4.02 1bf0A1 LYS 60 HB2 -0.10 -0.02 -0.03 -0.04 1.87 1.68 1bf0A1 LYS 60 HB3 -0.09 0.13 -0.13 -0.04 1.79 1.66 1bf0A1 LYS 60 HG2 -0.22 -0.05 -0.45 -0.04 1.46 0.70 1bf0A1 LYS 60 HG3 -0.19 -0.02 -0.13 -0.04 1.46 1.08 1bf0A1 LYS 60 HD2 -0.15 -0.01 -0.08 -0.04 1.69 1.42 1bf0A1 LYS 60 HD3 -0.11 -0.04 -0.06 -0.04 1.68 1.42 1bf0A1 LYS 60 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.78 1bf0A1 LYS 60 HE3 -0.10 0.10 -0.16 -0.04 2.99 2.79