============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 15 0.840 13.682 -1.106 -2.236 -99.200 -91.000 PHE 16 1.000 9.736 -8.229 0.722 -99.200 -91.000 PHE 19 1.000 2.348 1.209 -7.708 -99.200 -91.000 TYR 20 0.840 0.619 4.832 -0.117 -99.200 -91.000 PHE 21 1.000 -7.767 5.394 -2.632 -99.200 -91.000 PHE 31 1.000 3.018 0.399 0.944 -99.200 -91.000 TYR 33 0.840 4.123 -5.480 3.224 -99.200 -91.000 PHE 43 1.000 -4.637 -2.459 -2.683 -99.200 -91.000 HIS 47 0.900 -4.043 -4.826 -12.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA6 SER 1 HA -0.04 0.01 0.25 -0.75 4.49 3.95 1shpA6 SER 1 HB2 -0.06 0.11 0.08 -0.04 3.95 4.03 1shpA6 SER 1 HB3 -0.09 0.02 0.05 -0.04 3.93 3.87 1shpA6 ILE 2 H -0.03 0.20 0.11 -0.55 8.25 7.98 1shpA6 ILE 2 HA -0.03 0.05 0.53 -0.75 4.18 3.98 1shpA6 ILE 2 HB 0.03 -0.05 -0.09 -0.04 1.89 1.73 1shpA6 ILE 2 HG12 0.01 -0.03 0.05 -0.04 1.49 1.49 1shpA6 ILE 2 HG13 0.11 0.07 -0.25 -0.04 1.21 1.09 1shpA6 ILE 2 HG23 -0.01 0.01 0.07 -0.04 0.93 0.96 1shpA6 ILE 2 HD13 0.14 0.04 -0.04 -0.04 0.88 0.98 1shpA6 CYS 3 H -0.15 0.01 -0.37 -0.55 8.50 7.44 1shpA6 CYS 3 HA -0.40 0.13 0.67 -0.75 4.58 4.22 1shpA6 CYS 3 HB2 -0.57 0.03 -0.10 -0.04 2.97 2.29 1shpA6 CYS 3 HB3 -1.88 0.02 0.00 -0.04 2.97 1.06 1shpA6 SER 4 H -0.13 0.25 -0.32 -0.55 8.46 7.72 1shpA6 SER 4 HA -0.03 0.06 0.52 -0.75 4.49 4.28 1shpA6 SER 4 HB2 -0.06 0.15 0.15 -0.04 3.95 4.15 1shpA6 SER 4 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.80 1shpA6 GLU 5 H -0.04 0.21 -0.01 -0.55 8.60 8.21 1shpA6 GLU 5 HA -0.01 0.03 0.56 -0.75 4.29 4.12 1shpA6 GLU 5 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1shpA6 GLU 5 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.00 1shpA6 GLU 5 HG2 -0.02 0.05 0.07 -0.04 2.34 2.39 1shpA6 GLU 5 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 1shpA6 PRO 6 HA 0.13 0.16 0.79 -0.51 4.44 5.01 1shpA6 PRO 6 HB2 0.01 0.05 0.13 -0.04 2.28 2.42 1shpA6 PRO 6 HB3 0.07 -0.04 0.10 -0.04 2.02 2.11 1shpA6 PRO 6 HG2 -0.03 0.11 -0.11 -0.04 2.03 1.96 1shpA6 PRO 6 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 1shpA6 PRO 6 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1shpA6 PRO 6 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 1shpA6 LYS 7 H -0.16 0.00 0.12 -0.55 8.42 7.83 1shpA6 LYS 7 HA -0.73 0.14 0.59 -0.75 4.32 3.57 1shpA6 LYS 7 HB2 -2.50 0.02 0.00 -0.04 1.87 -0.64 1shpA6 LYS 7 HB3 -1.29 -0.09 0.10 -0.04 1.79 0.48 1shpA6 LYS 7 HG2 -0.32 0.06 -0.25 -0.04 1.46 0.90 1shpA6 LYS 7 HG3 -0.67 -0.03 -0.10 -0.04 1.46 0.62 1shpA6 LYS 7 HD2 -0.16 -0.01 -0.41 -0.04 1.69 1.07 1shpA6 LYS 7 HD3 -0.12 -0.01 -0.11 -0.04 1.68 1.39 1shpA6 LYS 7 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1shpA6 LYS 7 HE3 -0.33 -0.00 -0.01 -0.04 2.99 2.60 1shpA6 LYS 8 H -0.15 0.32 0.15 -0.55 8.42 8.18 1shpA6 LYS 8 HA -0.03 -0.03 0.52 -0.75 4.32 4.03 1shpA6 LYS 8 HB2 0.01 -0.02 -0.14 -0.04 1.87 1.68 1shpA6 LYS 8 HB3 -0.03 0.04 -0.08 -0.04 1.79 1.68 1shpA6 LYS 8 HG2 -0.05 0.16 -0.15 -0.04 1.46 1.37 1shpA6 LYS 8 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.47 1shpA6 LYS 8 HD2 0.00 -0.06 -0.09 -0.04 1.69 1.50 1shpA6 LYS 8 HD3 -0.02 -0.09 -0.05 -0.04 1.68 1.49 1shpA6 LYS 8 HE2 0.02 -0.01 -0.13 -0.04 2.99 2.82 1shpA6 LYS 8 HE3 0.01 -0.21 -0.06 -0.04 2.99 2.69 1shpA6 VAL 9 H 0.05 0.00 0.07 -0.55 8.24 7.82 1shpA6 VAL 9 HA 0.17 0.38 0.73 -0.75 4.13 4.66 1shpA6 VAL 9 HB 0.04 -0.22 0.23 -0.04 2.12 2.13 1shpA6 VAL 9 HG13 0.01 0.03 0.07 -0.04 0.97 1.03 1shpA6 VAL 9 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 1shpA6 GLY 10 H 0.03 -0.05 0.09 -0.55 8.43 7.95 1shpA6 GLY 10 HA2 0.02 -0.10 0.38 -0.51 4.01 3.79 1shpA6 GLY 10 HA3 0.03 0.19 0.54 -0.51 4.01 4.27 1shpA6 ARG 11 H 0.00 0.08 0.07 -0.55 8.46 8.06 1shpA6 ARG 11 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1shpA6 ARG 11 HB2 -0.02 0.21 -0.43 -0.04 1.90 1.62 1shpA6 ARG 11 HB3 -0.02 -0.05 -0.10 -0.04 1.80 1.59 1shpA6 ARG 11 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1shpA6 ARG 11 HG3 0.01 0.04 -0.17 -0.04 1.67 1.51 1shpA6 ARG 11 HD2 0.00 -0.09 -0.09 -0.04 3.22 3.01 1shpA6 ARG 11 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1shpA6 CYS 12 H -0.05 0.93 0.26 -0.55 8.50 9.09 1shpA6 CYS 12 HA -0.02 0.10 0.77 -0.75 4.58 4.68 1shpA6 CYS 12 HB2 -0.12 -0.07 -0.02 -0.04 2.97 2.72 1shpA6 CYS 12 HB3 -0.04 -0.05 0.16 -0.04 2.97 3.00 1shpA6 LYS 13 H -0.01 0.11 0.13 -0.55 8.42 8.10 1shpA6 LYS 13 HA -0.01 0.20 0.75 -0.75 4.32 4.51 1shpA6 LYS 13 HB2 0.00 -0.02 0.05 -0.04 1.87 1.87 1shpA6 LYS 13 HB3 0.01 -0.00 0.15 -0.04 1.79 1.90 1shpA6 LYS 13 HG2 0.00 0.07 -0.11 -0.04 1.46 1.38 1shpA6 LYS 13 HG3 -0.00 -0.05 -0.52 -0.04 1.46 0.85 1shpA6 LYS 13 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1shpA6 LYS 13 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1shpA6 LYS 13 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1shpA6 LYS 13 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1shpA6 GLY 14 H 0.03 0.57 0.14 -0.55 8.43 8.64 1shpA6 GLY 14 HA2 0.01 0.06 0.56 -0.51 4.01 4.13 1shpA6 GLY 14 HA3 0.18 0.07 0.23 -0.51 4.01 3.98 1shpA6 TYR 15 H -0.07 0.16 0.08 -0.55 8.29 7.91 1shpA6 TYR 15 HA -0.10 0.10 0.33 -0.75 4.56 4.14 1shpA6 TYR 15 HB2 -0.11 0.04 0.10 -0.04 3.06 3.05 1shpA6 TYR 15 HB3 -0.19 -0.00 0.21 -0.04 2.98 2.97 1shpA6 TYR 15 HD2 -0.09 0.01 0.03 -0.04 7.15 7.06 1shpA6 TYR 15 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.76 1shpA6 PHE 16 H -0.06 0.50 0.03 -0.55 8.34 8.26 1shpA6 PHE 16 HA -0.14 0.22 0.75 -0.75 4.62 4.70 1shpA6 PHE 16 HB2 -0.20 -0.23 0.12 -0.04 3.15 2.79 1shpA6 PHE 16 HB3 -0.03 0.12 -0.00 -0.04 3.06 3.10 1shpA6 PHE 16 HD2 -0.11 0.05 -0.29 -0.04 7.28 6.89 1shpA6 PHE 16 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.24 1shpA6 PHE 16 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 1shpA6 PRO 17 HA -0.31 0.13 0.68 -0.51 4.44 4.44 1shpA6 PRO 17 HB2 -0.10 0.03 0.03 -0.04 2.28 2.20 1shpA6 PRO 17 HB3 -0.28 -0.02 0.07 -0.04 2.02 1.75 1shpA6 PRO 17 HG2 -0.03 0.02 0.14 -0.04 2.03 2.12 1shpA6 PRO 17 HG3 -0.08 0.02 0.08 -0.04 2.03 2.00 1shpA6 PRO 17 HD2 -0.14 0.10 0.27 -0.04 3.68 3.87 1shpA6 PRO 17 HD3 -0.59 0.16 -0.05 -0.04 3.65 3.12 1shpA6 ARG 18 H -0.29 0.75 0.50 -0.55 8.46 8.87 1shpA6 ARG 18 HA 0.12 0.19 0.61 -0.75 4.34 4.51 1shpA6 ARG 18 HB2 -0.67 -0.05 -0.03 -0.04 1.90 1.11 1shpA6 ARG 18 HB3 0.09 0.12 0.08 -0.04 1.80 2.05 1shpA6 ARG 18 HG2 0.00 -0.01 -0.53 -0.04 1.67 1.09 1shpA6 ARG 18 HG3 -0.14 -0.06 -0.14 -0.04 1.67 1.30 1shpA6 ARG 18 HD2 0.01 -0.02 -0.35 -0.04 3.22 2.81 1shpA6 ARG 18 HD3 0.10 0.08 0.13 -0.04 3.22 3.49 1shpA6 PHE 19 H 0.45 0.83 0.19 -0.55 8.34 9.25 1shpA6 PHE 19 HA 0.40 0.20 0.89 -0.75 4.62 5.36 1shpA6 PHE 19 HB2 0.23 -0.06 -0.52 -0.04 3.15 2.76 1shpA6 PHE 19 HB3 0.22 0.01 -0.37 -0.04 3.06 2.88 1shpA6 PHE 19 HD2 0.10 0.18 -0.26 -0.04 7.28 7.25 1shpA6 PHE 19 HE2 0.06 0.08 -0.08 -0.04 7.38 7.39 1shpA6 PHE 19 HZ 0.06 0.05 -0.02 -0.04 7.32 7.36 1shpA6 TYR 20 H 0.43 0.81 0.33 -0.55 8.29 9.31 1shpA6 TYR 20 HA 0.29 0.10 0.57 -0.75 4.56 4.77 1shpA6 TYR 20 HB2 -0.24 0.15 -0.08 -0.04 3.06 2.85 1shpA6 TYR 20 HB3 -0.81 0.04 -0.19 -0.04 2.98 1.98 1shpA6 TYR 20 HD2 -0.07 0.10 -0.26 -0.04 7.15 6.89 1shpA6 TYR 20 HE2 -0.04 0.08 -0.09 -0.04 6.85 6.75 1shpA6 PHE 21 H 0.50 0.26 0.01 -0.55 8.34 8.56 1shpA6 PHE 21 HA -0.05 0.07 0.72 -0.75 4.62 4.60 1shpA6 PHE 21 HB2 0.08 -0.04 0.06 -0.04 3.15 3.20 1shpA6 PHE 21 HB3 0.13 0.14 0.19 -0.04 3.06 3.48 1shpA6 PHE 21 HD2 -0.02 0.04 -0.31 -0.04 7.28 6.95 1shpA6 PHE 21 HE2 -0.02 -0.04 -0.11 -0.04 7.38 7.17 1shpA6 PHE 21 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1shpA6 ASP 22 H -0.44 0.69 0.19 -0.55 8.40 8.30 1shpA6 ASP 22 HA 0.03 0.01 0.71 -0.75 4.63 4.62 1shpA6 ASP 22 HB2 -1.20 0.07 0.09 -0.04 2.71 1.63 1shpA6 ASP 22 HB3 -0.39 0.08 0.22 -0.04 2.70 2.58 1shpA6 SER 23 H 0.19 0.13 0.22 -0.55 8.46 8.45 1shpA6 SER 23 HA 0.33 0.11 0.59 -0.75 4.49 4.76 1shpA6 SER 23 HB2 0.24 0.44 0.09 -0.04 3.95 4.67 1shpA6 SER 23 HB3 0.13 -0.01 -0.01 -0.04 3.93 3.99 1shpA6 GLU 24 H 0.09 -0.06 -0.06 -0.55 8.60 8.03 1shpA6 GLU 24 HA 0.05 0.14 0.37 -0.75 4.29 4.10 1shpA6 GLU 24 HB2 0.06 -0.09 0.09 -0.04 2.09 2.10 1shpA6 GLU 24 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1shpA6 GLU 24 HG2 0.06 0.04 0.05 -0.04 2.34 2.45 1shpA6 GLU 24 HG3 0.06 0.08 0.04 -0.04 2.34 2.48 1shpA6 THR 25 H -0.02 -0.08 -0.24 -0.55 8.28 7.39 1shpA6 THR 25 HA -0.02 0.15 0.62 -0.75 4.39 4.38 1shpA6 THR 25 HB -0.07 0.03 -0.06 -0.04 4.32 4.18 1shpA6 THR 25 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.10 1shpA6 GLY 26 H -0.10 0.17 -0.10 -0.55 8.43 7.85 1shpA6 GLY 26 HA2 -0.07 0.04 0.32 -0.51 4.01 3.80 1shpA6 GLY 26 HA3 -0.07 0.10 0.65 -0.51 4.01 4.18 1shpA6 LYS 27 H -0.35 0.22 0.17 -0.55 8.42 7.90 1shpA6 LYS 27 HA -0.35 0.13 0.73 -0.75 4.32 4.07 1shpA6 LYS 27 HB2 -0.19 -0.09 -0.02 -0.04 1.87 1.53 1shpA6 LYS 27 HB3 -0.16 0.12 -0.02 -0.04 1.79 1.69 1shpA6 LYS 27 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.23 1shpA6 LYS 27 HG3 -0.12 0.01 -0.06 -0.04 1.46 1.25 1shpA6 LYS 27 HD2 -0.14 0.15 -0.58 -0.04 1.69 1.09 1shpA6 LYS 27 HD3 -0.13 -0.18 -0.69 -0.04 1.68 0.64 1shpA6 LYS 27 HE2 -0.06 0.19 -0.08 -0.04 2.99 3.01 1shpA6 LYS 27 HE3 -0.06 -0.07 -0.09 -0.04 2.99 2.73 1shpA6 CYS 28 H -0.22 0.12 0.16 -0.55 8.50 8.01 1shpA6 CYS 28 HA -0.14 0.20 0.91 -0.75 4.58 4.80 1shpA6 CYS 28 HB2 -0.05 -0.03 0.11 -0.04 2.97 2.96 1shpA6 CYS 28 HB3 0.06 -0.05 0.04 -0.04 2.97 2.97 1shpA6 THR 29 H -0.07 0.70 0.40 -0.55 8.28 8.76 1shpA6 THR 29 HA 0.03 0.11 0.74 -0.75 4.39 4.53 1shpA6 THR 29 HB -0.71 -0.04 0.00 -0.04 4.32 3.53 1shpA6 THR 29 HG23 -0.00 0.05 -0.00 -0.04 1.22 1.23 1shpA6 PRO 30 HA -0.62 0.20 0.82 -0.51 4.44 4.34 1shpA6 PRO 30 HB2 -0.24 0.04 0.01 -0.04 2.28 2.04 1shpA6 PRO 30 HB3 -0.89 -0.02 0.09 -0.04 2.02 1.16 1shpA6 PRO 30 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 1shpA6 PRO 30 HG3 -0.10 0.02 0.07 -0.04 2.03 1.99 1shpA6 PRO 30 HD2 -0.03 0.11 0.26 -0.04 3.68 3.99 1shpA6 PRO 30 HD3 -0.06 0.09 0.15 -0.04 3.65 3.80 1shpA6 PHE 31 H 0.10 0.82 0.41 -0.55 8.34 9.11 1shpA6 PHE 31 HA -0.03 0.08 0.48 -0.75 4.62 4.39 1shpA6 PHE 31 HB2 -0.19 0.00 0.01 -0.04 3.15 2.94 1shpA6 PHE 31 HB3 -0.16 0.03 -0.26 -0.04 3.06 2.63 1shpA6 PHE 31 HD2 -0.00 0.06 -0.36 -0.04 7.28 6.93 1shpA6 PHE 31 HE2 0.00 0.15 -0.22 -0.04 7.38 7.27 1shpA6 PHE 31 HZ -0.20 0.03 -0.02 -0.04 7.32 7.08 1shpA6 ILE 32 H 0.04 0.19 0.08 -0.55 8.25 8.00 1shpA6 ILE 32 HA -0.33 0.13 0.76 -0.75 4.18 3.98 1shpA6 ILE 32 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 1shpA6 ILE 32 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 1shpA6 ILE 32 HG13 -0.66 -0.02 -0.14 -0.04 1.21 0.35 1shpA6 ILE 32 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1shpA6 ILE 32 HD13 -0.11 0.01 -0.20 -0.04 0.88 0.54 1shpA6 TYR 33 H -0.33 0.73 0.23 -0.55 8.29 8.37 1shpA6 TYR 33 HA -0.64 0.11 0.35 -0.75 4.56 3.63 1shpA6 TYR 33 HB2 -0.78 0.01 -0.00 -0.04 3.06 2.25 1shpA6 TYR 33 HB3 -0.28 0.10 0.16 -0.04 2.98 2.92 1shpA6 TYR 33 HD2 -0.11 0.10 -0.03 -0.04 7.15 7.06 1shpA6 TYR 33 HE2 -0.14 0.18 -0.32 -0.04 6.85 6.53 1shpA6 GLY 34 H -0.15 0.10 0.04 -0.55 8.43 7.87 1shpA6 GLY 34 HA2 -0.08 -0.05 0.20 -0.51 4.01 3.58 1shpA6 GLY 34 HA3 -0.21 0.46 0.69 -0.51 4.01 4.44 1shpA6 GLY 35 H -1.74 0.20 -0.27 -0.55 8.43 6.08 1shpA6 GLY 35 HA2 -1.33 0.02 0.29 -0.51 4.01 2.49 1shpA6 GLY 35 HA3 -0.71 0.08 0.59 -0.51 4.01 3.46 1shpA6 CYS 36 H -0.42 0.21 -0.51 -0.55 8.50 7.24 1shpA6 CYS 36 HA -0.09 0.10 0.69 -0.75 4.58 4.53 1shpA6 CYS 36 HB2 -0.09 0.03 -0.11 -0.04 2.97 2.76 1shpA6 CYS 36 HB3 -0.05 -0.02 -0.01 -0.04 2.97 2.85 1shpA6 GLY 37 H 0.04 0.09 0.11 -0.55 8.43 8.12 1shpA6 GLY 37 HA2 0.05 -0.02 0.27 -0.51 4.01 3.80 1shpA6 GLY 37 HA3 0.05 0.07 0.18 -0.51 4.01 3.80 1shpA6 GLY 38 H 0.26 -0.08 -0.23 -0.55 8.43 7.83 1shpA6 GLY 38 HA2 0.00 0.17 0.42 -0.51 4.01 4.09 1shpA6 GLY 38 HA3 -0.20 -0.00 0.22 -0.51 4.01 3.52 1shpA6 ASN 39 H -0.13 0.14 0.03 -0.55 8.53 8.03 1shpA6 ASN 39 HA -0.06 0.16 0.62 -0.75 4.76 4.73 1shpA6 ASN 39 HB2 -0.05 -0.15 0.18 -0.04 2.88 2.82 1shpA6 ASN 39 HB3 -0.03 0.12 0.00 -0.04 2.79 2.84 1shpA6 ASN 39 HD21 -0.05 -0.09 0.03 -0.04 7.03 6.88 1shpA6 ASN 39 HD22 -0.08 0.51 0.01 -0.04 7.74 8.15 1shpA6 GLY 40 H -0.08 0.14 0.12 -0.55 8.43 8.07 1shpA6 GLY 40 HA2 -0.13 0.12 0.45 -0.51 4.01 3.94 1shpA6 GLY 40 HA3 -0.07 -0.00 0.35 -0.51 4.01 3.77 1shpA6 ASN 41 H -0.13 0.02 -0.13 -0.55 8.53 7.74 1shpA6 ASN 41 HA -0.16 0.08 0.35 -0.75 4.76 4.27 1shpA6 ASN 41 HB2 -0.02 0.10 0.04 -0.04 2.88 2.95 1shpA6 ASN 41 HB3 -0.09 0.04 -0.12 -0.04 2.79 2.58 1shpA6 ASN 41 HD21 0.15 0.46 0.24 -0.04 7.03 7.84 1shpA6 ASN 41 HD22 0.31 0.49 0.23 -0.04 7.74 8.72 1shpA6 ASN 42 H -1.09 0.64 -0.08 -0.55 8.53 7.46 1shpA6 ASN 42 HA 0.02 0.12 0.72 -0.75 4.76 4.87 1shpA6 ASN 42 HB2 -0.23 -0.10 -0.54 -0.04 2.88 1.97 1shpA6 ASN 42 HB3 -0.36 0.17 -0.02 -0.04 2.79 2.54 1shpA6 ASN 42 HD21 -2.24 -0.03 -0.07 -0.04 7.03 4.65 1shpA6 ASN 42 HD22 -0.24 0.05 -0.02 -0.04 7.74 7.48 1shpA6 PHE 43 H 0.15 0.77 0.27 -0.55 8.34 8.98 1shpA6 PHE 43 HA 0.05 0.13 0.57 -0.75 4.62 4.62 1shpA6 PHE 43 HB2 0.19 0.06 -0.10 -0.04 3.15 3.26 1shpA6 PHE 43 HB3 0.06 -0.19 0.02 -0.04 3.06 2.92 1shpA6 PHE 43 HD2 0.09 -0.02 -0.15 -0.04 7.28 7.16 1shpA6 PHE 43 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 1shpA6 PHE 43 HZ -0.01 -0.00 -0.15 -0.04 7.32 7.11 1shpA6 GLU 44 H 0.22 0.14 0.20 -0.55 8.60 8.61 1shpA6 GLU 44 HA 0.17 0.19 0.60 -0.75 4.29 4.50 1shpA6 GLU 44 HB2 0.12 0.06 0.17 -0.04 2.09 2.39 1shpA6 GLU 44 HB3 0.14 -0.08 0.14 -0.04 1.99 2.14 1shpA6 GLU 44 HG2 0.10 -0.00 0.03 -0.04 2.34 2.42 1shpA6 GLU 44 HG3 0.13 -0.01 -0.01 -0.04 2.34 2.41 1shpA6 THR 45 H 0.16 0.05 0.01 -0.55 8.28 7.95 1shpA6 THR 45 HA -0.12 0.28 0.78 -0.75 4.39 4.57 1shpA6 THR 45 HB -0.08 -0.07 0.05 -0.04 4.32 4.18 1shpA6 THR 45 HG23 0.10 0.06 -0.17 -0.04 1.22 1.17 1shpA6 LEU 46 H -1.62 0.27 0.08 -0.55 8.37 6.55 1shpA6 LEU 46 HA -0.31 0.09 0.47 -0.75 4.35 3.85 1shpA6 LEU 46 HB2 -0.46 0.09 0.00 -0.04 1.64 1.24 1shpA6 LEU 46 HB3 -0.83 0.00 0.11 -0.04 1.64 0.88 1shpA6 LEU 46 HG -0.16 0.00 -0.33 -0.04 1.64 1.11 1shpA6 LEU 46 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1shpA6 LEU 46 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.76 1shpA6 HIS 47 H -0.17 0.10 -0.17 -0.55 8.41 7.62 1shpA6 HIS 47 HA -0.12 0.13 0.37 -0.75 4.63 4.25 1shpA6 HIS 47 HB2 -0.09 0.08 0.06 -0.04 3.26 3.28 1shpA6 HIS 47 HB3 -0.12 -0.07 0.06 -0.04 3.20 3.03 1shpA6 HIS 47 HD2 -0.06 0.03 -0.05 -0.04 6.97 6.85 1shpA6 HIS 47 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.66 1shpA6 GLN 48 H -0.29 -0.00 -0.38 -0.55 8.47 7.25 1shpA6 GLN 48 HA -0.60 0.10 0.42 -0.75 4.36 3.53 1shpA6 GLN 48 HB2 -0.05 -0.11 0.17 -0.04 2.15 2.13 1shpA6 GLN 48 HB3 -0.12 0.09 -0.02 -0.04 2.02 1.93 1shpA6 GLN 48 HG2 -0.09 0.10 0.03 -0.04 2.40 2.39 1shpA6 GLN 48 HG3 -0.38 -0.03 -0.02 -0.04 2.39 1.92 1shpA6 GLN 48 HE21 0.15 0.13 0.07 -0.04 6.97 7.28 1shpA6 GLN 48 HE22 0.13 0.05 0.11 -0.04 7.69 7.94 1shpA6 CYS 49 H -0.27 0.52 -0.07 -0.55 8.50 8.13 1shpA6 CYS 49 HA -1.16 0.03 0.24 -0.75 4.58 2.95 1shpA6 CYS 49 HB2 0.13 -0.04 -0.21 -0.04 2.97 2.81 1shpA6 CYS 49 HB3 -0.06 -0.01 0.07 -0.04 2.97 2.93 1shpA6 ARG 50 H -0.21 0.61 -0.36 -0.55 8.46 7.95 1shpA6 ARG 50 HA -0.06 -0.03 0.42 -0.75 4.34 3.91 1shpA6 ARG 50 HB2 -0.10 -0.06 0.03 -0.04 1.90 1.73 1shpA6 ARG 50 HB3 -0.12 0.07 0.15 -0.04 1.80 1.86 1shpA6 ARG 50 HG2 -0.05 0.07 -0.20 -0.04 1.67 1.45 1shpA6 ARG 50 HG3 -0.04 -0.14 -0.11 -0.04 1.67 1.33 1shpA6 ARG 50 HD2 -0.04 -0.09 -0.04 -0.04 3.22 3.01 1shpA6 ARG 50 HD3 -0.03 0.17 -0.05 -0.04 3.22 3.27 1shpA6 ALA 51 H -0.22 0.63 0.09 -0.55 8.40 8.35 1shpA6 ALA 51 HA -0.08 0.06 0.24 -0.75 4.34 3.81 1shpA6 ALA 51 HB3 -0.17 -0.04 0.09 -0.04 1.41 1.25 1shpA6 ILE 52 H -0.28 0.65 -0.26 -0.55 8.25 7.81 1shpA6 ILE 52 HA -0.10 -0.02 0.42 -0.75 4.18 3.73 1shpA6 ILE 52 HB -0.51 0.11 -0.02 -0.04 1.89 1.43 1shpA6 ILE 52 HG12 -0.25 -0.02 0.02 -0.04 1.49 1.19 1shpA6 ILE 52 HG13 -0.38 -0.11 -0.13 -0.04 1.21 0.54 1shpA6 ILE 52 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 1shpA6 ILE 52 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.84 1shpA6 CYS 53 H -0.12 0.41 -0.21 -0.55 8.50 8.03 1shpA6 CYS 53 HA -0.08 0.04 0.66 -0.75 4.58 4.45 1shpA6 CYS 53 HB2 -0.11 -0.05 0.00 -0.04 2.97 2.78 1shpA6 CYS 53 HB3 0.10 0.03 0.12 -0.04 2.97 3.18 1shpA6 ARG 54 H -0.01 0.59 0.20 -0.55 8.46 8.68 1shpA6 ARG 54 HA 0.02 0.15 0.69 -0.75 4.34 4.43 1shpA6 ARG 54 HB2 0.05 -0.11 0.13 -0.04 1.90 1.93 1shpA6 ARG 54 HB3 0.14 0.04 -0.12 -0.04 1.80 1.82 1shpA6 ARG 54 HG2 0.01 0.21 0.07 -0.04 1.67 1.92 1shpA6 ARG 54 HG3 0.00 -0.18 -0.01 -0.04 1.67 1.43 1shpA6 ARG 54 HD2 0.21 0.07 -0.04 -0.04 3.22 3.41 1shpA6 ARG 54 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 1shpA6 ALA 55 H 0.00 0.06 0.03 -0.55 8.40 7.95 1shpA6 ALA 55 HA -0.02 0.22 0.44 -0.75 4.34 4.23 1shpA6 ALA 55 HB3 -0.01 0.02 0.01 -0.04 1.41 1.40