============================================================================= 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 13.609 -1.221 -2.389 -99.200 -91.000 PHE 16 1.000 9.688 -7.897 0.534 -99.200 -91.000 PHE 19 1.000 2.228 1.517 -7.683 -99.200 -91.000 TYR 20 0.840 0.376 5.291 -0.100 -99.200 -91.000 PHE 21 1.000 -7.427 5.606 -3.056 -99.200 -91.000 PHE 31 1.000 3.245 0.637 1.031 -99.200 -91.000 TYR 33 0.840 4.236 -5.849 2.526 -99.200 -91.000 PHE 43 1.000 -4.325 -2.088 -2.218 -99.200 -91.000 HIS 47 0.900 -4.891 -4.263 -12.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA5 SER 1 HA -0.00 -0.01 0.23 -0.75 4.49 3.95 1shpA5 SER 1 HB2 -0.03 -0.06 0.01 -0.04 3.95 3.82 1shpA5 SER 1 HB3 -0.03 0.06 0.09 -0.04 3.93 4.01 1shpA5 ILE 2 H 0.02 0.21 0.10 -0.55 8.25 8.03 1shpA5 ILE 2 HA 0.05 0.04 0.32 -0.75 4.18 3.84 1shpA5 ILE 2 HB 0.10 -0.11 0.03 -0.04 1.89 1.86 1shpA5 ILE 2 HG12 0.07 0.02 0.04 -0.04 1.49 1.58 1shpA5 ILE 2 HG13 0.22 0.06 -0.24 -0.04 1.21 1.21 1shpA5 ILE 2 HG23 0.04 0.02 0.06 -0.04 0.93 1.00 1shpA5 ILE 2 HD13 0.20 0.03 -0.06 -0.04 0.88 1.00 1shpA5 CYS 3 H -0.01 0.08 -0.44 -0.55 8.50 7.58 1shpA5 CYS 3 HA 0.06 0.03 0.58 -0.75 4.58 4.49 1shpA5 CYS 3 HB2 -0.09 0.02 -0.05 -0.04 2.97 2.81 1shpA5 CYS 3 HB3 -0.28 -0.01 -0.09 -0.04 2.97 2.55 1shpA5 SER 4 H 0.04 0.52 -0.09 -0.55 8.46 8.40 1shpA5 SER 4 HA 0.10 0.02 0.41 -0.75 4.49 4.26 1shpA5 SER 4 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 1shpA5 SER 4 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 1shpA5 GLU 5 H 0.06 0.01 -0.23 -0.55 8.60 7.90 1shpA5 GLU 5 HA 0.02 0.04 0.58 -0.75 4.29 4.17 1shpA5 GLU 5 HB2 0.04 0.08 0.17 -0.04 2.09 2.34 1shpA5 GLU 5 HB3 -0.01 0.09 0.02 -0.04 1.99 2.06 1shpA5 GLU 5 HG2 -0.00 0.06 0.07 -0.04 2.34 2.43 1shpA5 GLU 5 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1shpA5 PRO 6 HA 0.10 0.19 0.73 -0.51 4.44 4.96 1shpA5 PRO 6 HB2 -0.05 -0.04 0.13 -0.04 2.28 2.28 1shpA5 PRO 6 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1shpA5 PRO 6 HG2 -0.07 0.14 -0.15 -0.04 2.03 1.91 1shpA5 PRO 6 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.01 1shpA5 PRO 6 HD2 -0.03 0.01 0.16 -0.04 3.68 3.79 1shpA5 PRO 6 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1shpA5 LYS 7 H -0.30 0.03 0.11 -0.55 8.42 7.70 1shpA5 LYS 7 HA -1.02 0.11 0.48 -0.75 4.32 3.14 1shpA5 LYS 7 HB2 -2.14 0.00 0.05 -0.04 1.87 -0.25 1shpA5 LYS 7 HB3 -0.59 -0.04 0.08 -0.04 1.79 1.19 1shpA5 LYS 7 HG2 -0.38 -0.00 -0.35 -0.04 1.46 0.69 1shpA5 LYS 7 HG3 -1.02 0.02 -0.09 -0.04 1.46 0.33 1shpA5 LYS 7 HD2 -0.19 -0.02 -0.06 -0.04 1.69 1.38 1shpA5 LYS 7 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 1shpA5 LYS 7 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 1shpA5 LYS 7 HE3 -0.45 0.08 -0.01 -0.04 2.99 2.57 1shpA5 LYS 8 H -0.48 0.35 0.17 -0.55 8.42 7.90 1shpA5 LYS 8 HA -0.08 0.02 0.50 -0.75 4.32 4.02 1shpA5 LYS 8 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.73 1shpA5 LYS 8 HB3 -0.08 0.14 -0.20 -0.04 1.79 1.60 1shpA5 LYS 8 HG2 -0.06 0.04 -0.10 -0.04 1.46 1.29 1shpA5 LYS 8 HG3 -0.08 0.04 -0.02 -0.04 1.46 1.36 1shpA5 LYS 8 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 1shpA5 LYS 8 HD3 0.00 0.06 -0.17 -0.04 1.68 1.52 1shpA5 LYS 8 HE2 0.07 -0.12 -0.79 -0.04 2.99 2.11 1shpA5 LYS 8 HE3 0.07 -0.01 -0.17 -0.04 2.99 2.83 1shpA5 VAL 9 H 0.05 0.12 0.11 -0.55 8.24 7.97 1shpA5 VAL 9 HA 0.30 0.19 0.62 -0.75 4.13 4.48 1shpA5 VAL 9 HB 0.06 -0.04 0.29 -0.04 2.12 2.39 1shpA5 VAL 9 HG13 0.05 0.05 -0.02 -0.04 0.97 1.00 1shpA5 VAL 9 HG23 0.09 0.04 0.07 -0.04 0.95 1.11 1shpA5 GLY 10 H 0.05 0.22 0.23 -0.55 8.43 8.39 1shpA5 GLY 10 HA2 0.05 0.10 0.34 -0.51 4.01 3.99 1shpA5 GLY 10 HA3 0.04 0.02 0.54 -0.51 4.01 4.10 1shpA5 ARG 11 H 0.01 0.09 0.07 -0.55 8.46 8.08 1shpA5 ARG 11 HA 0.00 0.14 0.51 -0.75 4.34 4.25 1shpA5 ARG 11 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.94 1shpA5 ARG 11 HB3 -0.00 0.05 0.21 -0.04 1.80 2.02 1shpA5 ARG 11 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 1shpA5 ARG 11 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1shpA5 ARG 11 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1shpA5 ARG 11 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 1shpA5 CYS 12 H -0.01 0.65 -0.64 -0.55 8.50 7.96 1shpA5 CYS 12 HA -0.01 0.10 0.54 -0.75 4.58 4.45 1shpA5 CYS 12 HB2 -0.09 -0.23 -0.44 -0.04 2.97 2.18 1shpA5 CYS 12 HB3 -0.04 0.17 -0.13 -0.04 2.97 2.93 1shpA5 LYS 13 H 0.01 0.14 0.05 -0.55 8.42 8.06 1shpA5 LYS 13 HA 0.01 0.17 0.67 -0.75 4.32 4.42 1shpA5 LYS 13 HB2 0.01 -0.03 0.03 -0.04 1.87 1.85 1shpA5 LYS 13 HB3 0.02 0.02 0.14 -0.04 1.79 1.92 1shpA5 LYS 13 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1shpA5 LYS 13 HG3 0.01 -0.07 -0.55 -0.04 1.46 0.82 1shpA5 LYS 13 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1shpA5 LYS 13 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1shpA5 LYS 13 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1shpA5 LYS 13 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1shpA5 GLY 14 H 0.05 0.57 0.12 -0.55 8.43 8.62 1shpA5 GLY 14 HA2 -0.02 0.02 0.59 -0.51 4.01 4.10 1shpA5 GLY 14 HA3 0.13 0.07 0.28 -0.51 4.01 3.97 1shpA5 TYR 15 H -0.16 0.11 0.07 -0.55 8.29 7.77 1shpA5 TYR 15 HA -0.12 0.12 0.51 -0.75 4.56 4.31 1shpA5 TYR 15 HB2 -0.12 0.02 0.08 -0.04 3.06 3.00 1shpA5 TYR 15 HB3 -0.21 -0.02 0.21 -0.04 2.98 2.92 1shpA5 TYR 15 HD2 -0.10 0.00 0.03 -0.04 7.15 7.04 1shpA5 TYR 15 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1shpA5 PHE 16 H -0.13 0.69 -0.16 -0.55 8.34 8.19 1shpA5 PHE 16 HA -0.22 0.17 0.76 -0.75 4.62 4.57 1shpA5 PHE 16 HB2 -0.13 0.10 0.05 -0.04 3.15 3.14 1shpA5 PHE 16 HB3 0.02 0.01 -0.04 -0.04 3.06 3.01 1shpA5 PHE 16 HD2 -0.13 0.14 -0.24 -0.04 7.28 7.01 1shpA5 PHE 16 HE2 -0.07 -0.00 -0.02 -0.04 7.38 7.25 1shpA5 PHE 16 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1shpA5 PRO 17 HA -0.31 0.14 0.70 -0.51 4.44 4.46 1shpA5 PRO 17 HB2 -0.13 0.01 0.04 -0.04 2.28 2.16 1shpA5 PRO 17 HB3 -0.28 -0.02 0.08 -0.04 2.02 1.75 1shpA5 PRO 17 HG2 -0.13 0.02 0.15 -0.04 2.03 2.03 1shpA5 PRO 17 HG3 -0.23 0.01 0.07 -0.04 2.03 1.84 1shpA5 PRO 17 HD2 -0.36 0.13 0.22 -0.04 3.68 3.62 1shpA5 PRO 17 HD3 -1.36 0.11 -0.14 -0.04 3.65 2.22 1shpA5 ARG 18 H -0.38 0.73 0.50 -0.55 8.46 8.77 1shpA5 ARG 18 HA 0.06 0.18 0.72 -0.75 4.34 4.55 1shpA5 ARG 18 HB2 -0.79 -0.04 -0.03 -0.04 1.90 0.99 1shpA5 ARG 18 HB3 -0.03 0.05 0.06 -0.04 1.80 1.85 1shpA5 ARG 18 HG2 -0.01 0.05 -0.48 -0.04 1.67 1.19 1shpA5 ARG 18 HG3 -0.24 -0.07 -0.13 -0.04 1.67 1.18 1shpA5 ARG 18 HD2 -0.06 -0.04 -0.45 -0.04 3.22 2.63 1shpA5 ARG 18 HD3 0.06 0.08 -0.01 -0.04 3.22 3.31 1shpA5 PHE 19 H 0.38 0.81 0.24 -0.55 8.34 9.23 1shpA5 PHE 19 HA 0.35 0.24 0.84 -0.75 4.62 5.29 1shpA5 PHE 19 HB2 0.23 -0.02 -0.38 -0.04 3.15 2.93 1shpA5 PHE 19 HB3 0.23 -0.02 -0.29 -0.04 3.06 2.94 1shpA5 PHE 19 HD2 0.09 0.11 -0.40 -0.04 7.28 7.04 1shpA5 PHE 19 HE2 0.05 0.10 -0.09 -0.04 7.38 7.40 1shpA5 PHE 19 HZ 0.05 0.04 -0.03 -0.04 7.32 7.34 1shpA5 TYR 20 H 0.41 0.81 0.32 -0.55 8.29 9.29 1shpA5 TYR 20 HA 0.25 0.08 0.52 -0.75 4.56 4.65 1shpA5 TYR 20 HB2 -0.25 0.14 -0.13 -0.04 3.06 2.78 1shpA5 TYR 20 HB3 -0.61 0.03 -0.25 -0.04 2.98 2.11 1shpA5 TYR 20 HD2 -0.01 0.14 -0.34 -0.04 7.15 6.90 1shpA5 TYR 20 HE2 -0.05 0.07 -0.06 -0.04 6.85 6.77 1shpA5 PHE 21 H 0.49 0.26 0.03 -0.55 8.34 8.57 1shpA5 PHE 21 HA -0.05 0.08 0.78 -0.75 4.62 4.68 1shpA5 PHE 21 HB2 0.10 -0.04 0.01 -0.04 3.15 3.18 1shpA5 PHE 21 HB3 0.16 0.15 0.19 -0.04 3.06 3.51 1shpA5 PHE 21 HD2 -0.01 0.10 -0.22 -0.04 7.28 7.11 1shpA5 PHE 21 HE2 -0.02 0.01 -0.21 -0.04 7.38 7.12 1shpA5 PHE 21 HZ -0.02 0.05 -0.17 -0.04 7.32 7.14 1shpA5 ASP 22 H -0.76 0.72 0.33 -0.55 8.40 8.14 1shpA5 ASP 22 HA -0.08 0.08 0.74 -0.75 4.63 4.61 1shpA5 ASP 22 HB2 -0.90 0.08 0.11 -0.04 2.71 1.96 1shpA5 ASP 22 HB3 -0.46 0.04 0.23 -0.04 2.70 2.47 1shpA5 SER 23 H 0.03 0.32 0.19 -0.55 8.46 8.44 1shpA5 SER 23 HA 0.01 0.08 0.56 -0.75 4.49 4.39 1shpA5 SER 23 HB2 0.29 0.40 0.04 -0.04 3.95 4.63 1shpA5 SER 23 HB3 0.11 0.01 0.04 -0.04 3.93 4.04 1shpA5 GLU 24 H -0.04 -0.05 -0.22 -0.55 8.60 7.74 1shpA5 GLU 24 HA 0.01 0.19 0.62 -0.75 4.29 4.35 1shpA5 GLU 24 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.06 1shpA5 GLU 24 HB3 0.00 0.06 0.01 -0.04 1.99 2.03 1shpA5 GLU 24 HG2 0.03 -0.05 0.01 -0.04 2.34 2.28 1shpA5 GLU 24 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1shpA5 THR 25 H -0.09 -0.09 -0.09 -0.55 8.28 7.46 1shpA5 THR 25 HA -0.05 0.14 0.55 -0.75 4.39 4.28 1shpA5 THR 25 HB -0.08 0.05 -0.05 -0.04 4.32 4.19 1shpA5 THR 25 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.11 1shpA5 GLY 26 H -0.23 0.08 -0.19 -0.55 8.43 7.54 1shpA5 GLY 26 HA2 -0.24 0.02 0.32 -0.51 4.01 3.60 1shpA5 GLY 26 HA3 -0.01 0.08 0.43 -0.51 4.01 4.00 1shpA5 LYS 27 H -0.78 0.56 0.22 -0.55 8.42 7.87 1shpA5 LYS 27 HA -0.16 0.08 0.44 -0.75 4.32 3.92 1shpA5 LYS 27 HB2 -0.17 -0.07 -0.35 -0.04 1.87 1.25 1shpA5 LYS 27 HB3 -0.13 0.04 -0.09 -0.04 1.79 1.58 1shpA5 LYS 27 HG2 -0.03 -0.08 0.08 -0.04 1.46 1.39 1shpA5 LYS 27 HG3 -0.04 0.24 0.21 -0.04 1.46 1.83 1shpA5 LYS 27 HD2 -0.04 -0.06 -0.05 -0.04 1.69 1.50 1shpA5 LYS 27 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1shpA5 LYS 27 HE2 -0.07 -0.14 -0.25 -0.04 2.99 2.49 1shpA5 LYS 27 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.80 1shpA5 CYS 28 H -0.05 0.17 0.14 -0.55 8.50 8.22 1shpA5 CYS 28 HA -0.05 0.21 0.86 -0.75 4.58 4.85 1shpA5 CYS 28 HB2 0.04 -0.01 0.15 -0.04 2.97 3.11 1shpA5 CYS 28 HB3 0.15 -0.05 -0.01 -0.04 2.97 3.02 1shpA5 THR 29 H -0.08 0.74 0.42 -0.55 8.28 8.80 1shpA5 THR 29 HA 0.03 0.14 0.76 -0.75 4.39 4.56 1shpA5 THR 29 HB -0.88 -0.01 0.07 -0.04 4.32 3.46 1shpA5 THR 29 HG23 0.02 0.05 -0.00 -0.04 1.22 1.25 1shpA5 PRO 30 HA -0.57 0.22 0.71 -0.51 4.44 4.29 1shpA5 PRO 30 HB2 -0.18 0.04 0.02 -0.04 2.28 2.12 1shpA5 PRO 30 HB3 -0.65 -0.01 0.09 -0.04 2.02 1.40 1shpA5 PRO 30 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 1shpA5 PRO 30 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 1shpA5 PRO 30 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 1shpA5 PRO 30 HD3 -0.12 0.11 0.19 -0.04 3.65 3.79 1shpA5 PHE 31 H 0.00 0.80 0.42 -0.55 8.34 9.01 1shpA5 PHE 31 HA -0.02 0.05 0.36 -0.75 4.62 4.26 1shpA5 PHE 31 HB2 -0.18 -0.04 0.06 -0.04 3.15 2.95 1shpA5 PHE 31 HB3 -0.06 0.07 -0.30 -0.04 3.06 2.73 1shpA5 PHE 31 HD2 0.03 0.02 -0.41 -0.04 7.28 6.88 1shpA5 PHE 31 HE2 0.01 0.14 -0.21 -0.04 7.38 7.28 1shpA5 PHE 31 HZ -0.13 0.06 0.02 -0.04 7.32 7.23 1shpA5 ILE 32 H 0.11 0.16 0.08 -0.55 8.25 8.05 1shpA5 ILE 32 HA -0.30 0.18 0.80 -0.75 4.18 4.10 1shpA5 ILE 32 HB 0.04 -0.05 0.09 -0.04 1.89 1.93 1shpA5 ILE 32 HG12 0.18 0.00 -0.07 -0.04 1.49 1.55 1shpA5 ILE 32 HG13 -0.22 0.02 -0.16 -0.04 1.21 0.82 1shpA5 ILE 32 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1shpA5 ILE 32 HD13 0.03 0.01 -0.26 -0.04 0.88 0.62 1shpA5 TYR 33 H -0.27 0.75 0.25 -0.55 8.29 8.48 1shpA5 TYR 33 HA -0.06 0.15 0.72 -0.75 4.56 4.62 1shpA5 TYR 33 HB2 -0.56 0.01 0.03 -0.04 3.06 2.49 1shpA5 TYR 33 HB3 -0.29 0.21 0.13 -0.04 2.98 2.99 1shpA5 TYR 33 HD2 -0.06 0.17 0.06 -0.04 7.15 7.28 1shpA5 TYR 33 HE2 -0.18 0.05 -0.01 -0.04 6.85 6.68 1shpA5 GLY 34 H 0.08 0.62 0.16 -0.55 8.43 8.75 1shpA5 GLY 34 HA2 -0.06 0.10 0.01 -0.51 4.01 3.55 1shpA5 GLY 34 HA3 -0.13 -0.04 -0.03 -0.51 4.01 3.30 1shpA5 GLY 35 H -2.00 0.13 -0.25 -0.55 8.43 5.77 1shpA5 GLY 35 HA2 -1.52 0.07 0.18 -0.51 4.01 2.22 1shpA5 GLY 35 HA3 -0.71 0.11 0.62 -0.51 4.01 3.53 1shpA5 CYS 36 H -0.50 0.02 -0.07 -0.55 8.50 7.40 1shpA5 CYS 36 HA -0.10 0.23 0.62 -0.75 4.58 4.57 1shpA5 CYS 36 HB2 -0.08 -0.11 -0.20 -0.04 2.97 2.54 1shpA5 CYS 36 HB3 -0.04 -0.07 0.07 -0.04 2.97 2.88 1shpA5 GLY 37 H -0.01 0.14 0.08 -0.55 8.43 8.09 1shpA5 GLY 37 HA2 0.02 0.06 0.30 -0.51 4.01 3.89 1shpA5 GLY 37 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 1shpA5 GLY 38 H 0.10 -0.14 -0.09 -0.55 8.43 7.75 1shpA5 GLY 38 HA2 0.23 0.03 0.31 -0.51 4.01 4.06 1shpA5 GLY 38 HA3 0.13 0.14 0.45 -0.51 4.01 4.22 1shpA5 ASN 39 H -0.04 0.46 0.28 -0.55 8.53 8.68 1shpA5 ASN 39 HA -0.02 0.04 0.30 -0.75 4.76 4.34 1shpA5 ASN 39 HB2 -0.03 -0.16 0.17 -0.04 2.88 2.82 1shpA5 ASN 39 HB3 -0.01 0.21 0.20 -0.04 2.79 3.15 1shpA5 ASN 39 HD21 -0.06 -0.15 -0.02 -0.04 7.03 6.75 1shpA5 ASN 39 HD22 -0.13 0.30 -0.09 -0.04 7.74 7.78 1shpA5 GLY 40 H -0.04 0.11 0.13 -0.55 8.43 8.09 1shpA5 GLY 40 HA2 -0.05 0.14 0.51 -0.51 4.01 4.10 1shpA5 GLY 40 HA3 -0.01 0.00 0.35 -0.51 4.01 3.84 1shpA5 ASN 41 H -0.10 0.02 -0.03 -0.55 8.53 7.86 1shpA5 ASN 41 HA -0.37 0.04 0.37 -0.75 4.76 4.05 1shpA5 ASN 41 HB2 0.02 0.12 0.11 -0.04 2.88 3.10 1shpA5 ASN 41 HB3 -0.09 0.05 -0.02 -0.04 2.79 2.68 1shpA5 ASN 41 HD21 0.28 0.44 0.25 -0.04 7.03 7.95 1shpA5 ASN 41 HD22 0.35 0.46 0.25 -0.04 7.74 8.76 1shpA5 ASN 42 H -1.39 0.63 0.11 -0.55 8.53 7.33 1shpA5 ASN 42 HA -0.02 0.10 0.63 -0.75 4.76 4.71 1shpA5 ASN 42 HB2 -0.16 0.06 -0.37 -0.04 2.88 2.38 1shpA5 ASN 42 HB3 -0.33 0.14 -0.13 -0.04 2.79 2.43 1shpA5 ASN 42 HD21 -0.06 0.05 -0.03 -0.04 7.03 6.95 1shpA5 ASN 42 HD22 -1.36 -0.08 -0.07 -0.04 7.74 6.18 1shpA5 PHE 43 H 0.07 0.79 0.29 -0.55 8.34 8.94 1shpA5 PHE 43 HA 0.04 0.15 0.67 -0.75 4.62 4.71 1shpA5 PHE 43 HB2 0.20 0.05 -0.06 -0.04 3.15 3.30 1shpA5 PHE 43 HB3 0.07 -0.16 -0.04 -0.04 3.06 2.89 1shpA5 PHE 43 HD2 0.10 -0.02 -0.18 -0.04 7.28 7.14 1shpA5 PHE 43 HE2 0.07 0.01 -0.02 -0.04 7.38 7.41 1shpA5 PHE 43 HZ 0.02 -0.02 -0.19 -0.04 7.32 7.09 1shpA5 GLU 44 H 0.20 0.15 0.19 -0.55 8.60 8.60 1shpA5 GLU 44 HA 0.13 0.17 0.41 -0.75 4.29 4.25 1shpA5 GLU 44 HB2 0.09 0.04 0.16 -0.04 2.09 2.35 1shpA5 GLU 44 HB3 0.10 -0.06 0.08 -0.04 1.99 2.07 1shpA5 GLU 44 HG2 0.07 -0.00 0.03 -0.04 2.34 2.40 1shpA5 GLU 44 HG3 0.10 0.02 0.07 -0.04 2.34 2.48 1shpA5 THR 45 H 0.14 0.06 -0.04 -0.55 8.28 7.88 1shpA5 THR 45 HA -0.10 0.29 0.76 -0.75 4.39 4.59 1shpA5 THR 45 HB -0.12 -0.03 0.09 -0.04 4.32 4.22 1shpA5 THR 45 HG23 0.06 0.07 -0.20 -0.04 1.22 1.10 1shpA5 LEU 46 H -1.25 0.27 0.08 -0.55 8.37 6.93 1shpA5 LEU 46 HA -0.42 0.09 0.49 -0.75 4.35 3.76 1shpA5 LEU 46 HB2 -0.54 0.13 0.02 -0.04 1.64 1.21 1shpA5 LEU 46 HB3 -0.63 -0.00 0.13 -0.04 1.64 1.10 1shpA5 LEU 46 HG -0.13 -0.01 -0.30 -0.04 1.64 1.16 1shpA5 LEU 46 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.83 1shpA5 LEU 46 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.82 1shpA5 HIS 47 H -0.13 0.11 -0.10 -0.55 8.41 7.74 1shpA5 HIS 47 HA -0.11 0.13 0.39 -0.75 4.63 4.29 1shpA5 HIS 47 HB2 -0.09 0.07 0.07 -0.04 3.26 3.28 1shpA5 HIS 47 HB3 -0.10 -0.08 0.07 -0.04 3.20 3.04 1shpA5 HIS 47 HD2 -0.05 -0.08 -0.11 -0.04 6.97 6.69 1shpA5 HIS 47 HE1 -0.04 0.05 -0.05 -0.04 7.75 7.66 1shpA5 GLN 48 H -0.08 -0.02 -0.40 -0.55 8.47 7.42 1shpA5 GLN 48 HA -0.39 0.13 0.26 -0.75 4.36 3.60 1shpA5 GLN 48 HB2 0.05 0.02 0.08 -0.04 2.15 2.25 1shpA5 GLN 48 HB3 0.03 -0.14 0.14 -0.04 2.02 2.00 1shpA5 GLN 48 HG2 -0.03 0.07 -0.15 -0.04 2.40 2.25 1shpA5 GLN 48 HG3 -0.04 0.07 0.03 -0.04 2.39 2.41 1shpA5 GLN 48 HE21 0.07 0.04 0.03 -0.04 6.97 7.06 1shpA5 GLN 48 HE22 0.08 0.06 0.06 -0.04 7.69 7.85 1shpA5 CYS 49 H -0.14 0.58 -0.12 -0.55 8.50 8.26 1shpA5 CYS 49 HA -1.37 0.03 0.30 -0.75 4.58 2.79 1shpA5 CYS 49 HB2 0.32 -0.01 -0.14 -0.04 2.97 3.10 1shpA5 CYS 49 HB3 -0.01 0.03 0.11 -0.04 2.97 3.06 1shpA5 ARG 50 H -0.19 0.64 -0.21 -0.55 8.46 8.15 1shpA5 ARG 50 HA -0.08 -0.02 0.30 -0.75 4.34 3.79 1shpA5 ARG 50 HB2 -0.06 -0.04 0.08 -0.04 1.90 1.85 1shpA5 ARG 50 HB3 -0.14 0.07 0.12 -0.04 1.80 1.81 1shpA5 ARG 50 HG2 -0.07 0.05 -0.14 -0.04 1.67 1.47 1shpA5 ARG 50 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 1shpA5 ARG 50 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1shpA5 ARG 50 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.14 1shpA5 ALA 51 H -0.31 0.56 -0.06 -0.55 8.40 8.03 1shpA5 ALA 51 HA -0.18 0.03 0.37 -0.75 4.34 3.81 1shpA5 ALA 51 HB3 -0.33 -0.03 0.07 -0.04 1.41 1.08 1shpA5 ILE 52 H -0.37 0.58 -0.19 -0.55 8.25 7.73 1shpA5 ILE 52 HA -0.17 0.01 0.43 -0.75 4.18 3.70 1shpA5 ILE 52 HB -0.76 0.02 0.09 -0.04 1.89 1.21 1shpA5 ILE 52 HG12 -0.11 -0.01 -0.00 -0.04 1.49 1.32 1shpA5 ILE 52 HG13 -0.23 0.06 0.03 -0.04 1.21 1.03 1shpA5 ILE 52 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1shpA5 ILE 52 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 1shpA5 CYS 53 H -0.39 0.60 -0.00 -0.55 8.50 8.15 1shpA5 CYS 53 HA -0.22 -0.06 0.42 -0.75 4.58 3.97 1shpA5 CYS 53 HB2 -0.26 -0.08 0.01 -0.04 2.97 2.59 1shpA5 CYS 53 HB3 -0.39 0.09 0.10 -0.04 2.97 2.72 1shpA5 ARG 54 H -0.23 0.56 0.02 -0.55 8.46 8.26 1shpA5 ARG 54 HA -0.20 0.00 0.37 -0.75 4.34 3.76 1shpA5 ARG 54 HB2 -0.10 0.11 -0.07 -0.04 1.90 1.80 1shpA5 ARG 54 HB3 -0.09 -0.20 0.07 -0.04 1.80 1.53 1shpA5 ARG 54 HG2 -0.18 -0.03 -0.07 -0.04 1.67 1.35 1shpA5 ARG 54 HG3 -0.11 0.02 0.06 -0.04 1.67 1.60 1shpA5 ARG 54 HD2 0.11 -0.04 -0.04 -0.04 3.22 3.20 1shpA5 ARG 54 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.14 1shpA5 ALA 55 H -0.09 0.01 0.06 -0.55 8.40 7.83 1shpA5 ALA 55 HA -0.06 0.19 -0.07 -0.75 4.34 3.64 1shpA5 ALA 55 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44