============================================================================= 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 13.548 -0.987 -1.167 -99.200 -91.000 PHE 16 1.000 9.445 -7.788 0.348 -99.200 -91.000 PHE 19 1.000 2.289 1.327 -7.547 -99.200 -91.000 TYR 20 0.840 0.038 5.137 0.152 -99.200 -91.000 PHE 21 1.000 -7.771 5.596 -2.566 -99.200 -91.000 PHE 31 1.000 2.961 0.584 1.034 -99.200 -91.000 TYR 33 0.840 4.026 -5.261 2.852 -99.200 -91.000 PHE 43 1.000 -4.588 -2.522 -2.553 -99.200 -91.000 HIS 47 0.900 -4.381 -4.461 -12.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shpA19 SER 1 HA 0.04 -0.05 0.22 -0.75 4.49 3.94 1shpA19 SER 1 HB2 0.06 -0.03 -0.02 -0.04 3.95 3.92 1shpA19 SER 1 HB3 0.04 0.01 0.03 -0.04 3.93 3.97 1shpA19 ILE 2 H 0.06 0.15 0.09 -0.55 8.25 8.01 1shpA19 ILE 2 HA 0.05 0.05 0.41 -0.75 4.18 3.94 1shpA19 ILE 2 HB 0.07 -0.04 -0.12 -0.04 1.89 1.76 1shpA19 ILE 2 HG12 0.11 -0.03 0.09 -0.04 1.49 1.63 1shpA19 ILE 2 HG13 0.24 0.07 -0.10 -0.04 1.21 1.38 1shpA19 ILE 2 HG23 0.04 0.01 0.08 -0.04 0.93 1.02 1shpA19 ILE 2 HD13 0.20 0.04 -0.05 -0.04 0.88 1.03 1shpA19 CYS 3 H 0.13 0.06 -0.24 -0.55 8.50 7.91 1shpA19 CYS 3 HA 0.37 0.03 0.24 -0.75 4.58 4.46 1shpA19 CYS 3 HB2 0.13 0.01 -0.03 -0.04 2.97 3.05 1shpA19 CYS 3 HB3 0.29 0.06 0.04 -0.04 2.97 3.33 1shpA19 SER 4 H 0.10 0.47 -0.61 -0.55 8.46 7.87 1shpA19 SER 4 HA 0.08 0.04 0.60 -0.75 4.49 4.46 1shpA19 SER 4 HB2 0.05 0.27 0.11 -0.04 3.95 4.34 1shpA19 SER 4 HB3 0.03 -0.07 -0.04 -0.04 3.93 3.81 1shpA19 GLU 5 H 0.06 0.42 -0.02 -0.55 8.60 8.52 1shpA19 GLU 5 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 1shpA19 GLU 5 HB2 -0.00 0.06 0.20 -0.04 2.09 2.31 1shpA19 GLU 5 HB3 -0.05 0.09 0.01 -0.04 1.99 2.00 1shpA19 GLU 5 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1shpA19 GLU 5 HG3 -0.01 -0.20 0.06 -0.04 2.34 2.16 1shpA19 PRO 6 HA -0.01 0.04 0.53 -0.51 4.44 4.49 1shpA19 PRO 6 HB2 -0.12 0.05 0.16 -0.04 2.28 2.33 1shpA19 PRO 6 HB3 -0.05 0.00 0.14 -0.04 2.02 2.07 1shpA19 PRO 6 HG2 -0.11 0.05 -0.13 -0.04 2.03 1.80 1shpA19 PRO 6 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 1shpA19 PRO 6 HD2 -0.05 0.03 0.16 -0.04 3.68 3.77 1shpA19 PRO 6 HD3 -0.03 0.18 0.21 -0.04 3.65 3.96 1shpA19 LYS 7 H -0.40 0.05 0.14 -0.55 8.42 7.65 1shpA19 LYS 7 HA -1.09 0.20 0.75 -0.75 4.32 3.42 1shpA19 LYS 7 HB2 -2.64 0.05 0.02 -0.04 1.87 -0.74 1shpA19 LYS 7 HB3 -0.93 -0.05 0.12 -0.04 1.79 0.88 1shpA19 LYS 7 HG2 -0.36 -0.03 -0.36 -0.04 1.46 0.67 1shpA19 LYS 7 HG3 -0.66 0.02 -0.14 -0.04 1.46 0.64 1shpA19 LYS 7 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1shpA19 LYS 7 HD3 -0.34 0.10 -0.01 -0.04 1.68 1.39 1shpA19 LYS 7 HE2 -0.19 -0.03 -0.01 -0.04 2.99 2.72 1shpA19 LYS 7 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1shpA19 LYS 8 H -0.56 0.41 0.08 -0.55 8.42 7.79 1shpA19 LYS 8 HA -0.10 0.05 0.51 -0.75 4.32 4.02 1shpA19 LYS 8 HB2 -0.04 -0.06 0.02 -0.04 1.87 1.75 1shpA19 LYS 8 HB3 -0.11 0.13 -0.23 -0.04 1.79 1.53 1shpA19 LYS 8 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.17 1shpA19 LYS 8 HG3 -0.03 0.02 -0.16 -0.04 1.46 1.25 1shpA19 LYS 8 HD2 -0.11 -0.00 -0.21 -0.04 1.69 1.32 1shpA19 LYS 8 HD3 -0.26 -0.08 -0.59 -0.04 1.68 0.72 1shpA19 LYS 8 HE2 -0.30 -0.08 0.07 -0.04 2.99 2.64 1shpA19 LYS 8 HE3 -0.04 -0.19 -0.10 -0.04 2.99 2.62 1shpA19 VAL 9 H 0.02 0.13 0.13 -0.55 8.24 7.97 1shpA19 VAL 9 HA 0.24 0.26 0.64 -0.75 4.13 4.52 1shpA19 VAL 9 HB 0.03 -0.05 0.17 -0.04 2.12 2.24 1shpA19 VAL 9 HG13 0.02 0.06 -0.01 -0.04 0.97 1.00 1shpA19 VAL 9 HG23 0.05 0.02 0.09 -0.04 0.95 1.07 1shpA19 GLY 10 H 0.05 -0.02 -0.09 -0.55 8.43 7.82 1shpA19 GLY 10 HA2 0.05 0.14 0.42 -0.51 4.01 4.12 1shpA19 GLY 10 HA3 0.09 0.05 0.50 -0.51 4.01 4.15 1shpA19 ARG 11 H 0.01 0.63 0.26 -0.55 8.46 8.81 1shpA19 ARG 11 HA -0.01 0.05 0.28 -0.75 4.34 3.91 1shpA19 ARG 11 HB2 -0.00 -0.02 0.16 -0.04 1.90 2.00 1shpA19 ARG 11 HB3 0.00 -0.02 0.12 -0.04 1.80 1.86 1shpA19 ARG 11 HG2 0.01 0.16 0.24 -0.04 1.67 2.03 1shpA19 ARG 11 HG3 -0.00 -0.04 0.12 -0.04 1.67 1.71 1shpA19 ARG 11 HD2 0.00 -0.03 0.06 -0.04 3.22 3.22 1shpA19 ARG 11 HD3 -0.00 -0.01 0.07 -0.04 3.22 3.24 1shpA19 CYS 12 H -0.05 0.73 0.07 -0.55 8.50 8.71 1shpA19 CYS 12 HA -0.02 0.06 0.48 -0.75 4.58 4.36 1shpA19 CYS 12 HB2 -0.12 -0.24 -0.32 -0.04 2.97 2.25 1shpA19 CYS 12 HB3 -0.03 0.06 -0.13 -0.04 2.97 2.83 1shpA19 LYS 13 H -0.00 0.13 0.04 -0.55 8.42 8.03 1shpA19 LYS 13 HA -0.00 0.16 0.59 -0.75 4.32 4.31 1shpA19 LYS 13 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.86 1shpA19 LYS 13 HB3 0.00 -0.02 0.21 -0.04 1.79 1.94 1shpA19 LYS 13 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1shpA19 LYS 13 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.49 1shpA19 LYS 13 HD2 0.00 0.12 -0.05 -0.04 1.69 1.72 1shpA19 LYS 13 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 1shpA19 LYS 13 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1shpA19 LYS 13 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1shpA19 GLY 14 H 0.01 0.44 0.15 -0.55 8.43 8.48 1shpA19 GLY 14 HA2 -0.05 0.08 0.66 -0.51 4.01 4.19 1shpA19 GLY 14 HA3 0.08 0.08 0.31 -0.51 4.01 3.98 1shpA19 TYR 15 H -0.60 0.16 -0.01 -0.55 8.29 7.30 1shpA19 TYR 15 HA -0.15 0.15 0.69 -0.75 4.56 4.51 1shpA19 TYR 15 HB2 -0.15 0.05 -0.15 -0.04 3.06 2.76 1shpA19 TYR 15 HB3 -0.26 -0.03 0.13 -0.04 2.98 2.78 1shpA19 TYR 15 HD2 -0.12 0.02 0.01 -0.04 7.15 7.02 1shpA19 TYR 15 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1shpA19 PHE 16 H -0.13 0.71 0.10 -0.55 8.34 8.47 1shpA19 PHE 16 HA -0.08 0.19 0.85 -0.75 4.62 4.83 1shpA19 PHE 16 HB2 0.04 -0.04 0.03 -0.04 3.15 3.14 1shpA19 PHE 16 HB3 0.03 0.02 -0.05 -0.04 3.06 3.02 1shpA19 PHE 16 HD2 -0.07 0.07 -0.34 -0.04 7.28 6.90 1shpA19 PHE 16 HE2 -0.03 0.07 -0.07 -0.04 7.38 7.30 1shpA19 PHE 16 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 1shpA19 PRO 17 HA -0.28 0.12 0.63 -0.51 4.44 4.40 1shpA19 PRO 17 HB2 -0.08 0.02 0.11 -0.04 2.28 2.29 1shpA19 PRO 17 HB3 -0.18 -0.02 0.08 -0.04 2.02 1.86 1shpA19 PRO 17 HG2 0.02 0.03 0.18 -0.04 2.03 2.22 1shpA19 PRO 17 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 1shpA19 PRO 17 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1shpA19 PRO 17 HD3 -0.28 0.14 0.00 -0.04 3.65 3.48 1shpA19 ARG 18 H -0.42 0.62 0.55 -0.55 8.46 8.66 1shpA19 ARG 18 HA 0.05 0.21 0.77 -0.75 4.34 4.62 1shpA19 ARG 18 HB2 -0.96 0.00 0.06 -0.04 1.90 0.97 1shpA19 ARG 18 HB3 -0.23 -0.03 0.05 -0.04 1.80 1.56 1shpA19 ARG 18 HG2 -0.05 -0.03 -0.38 -0.04 1.67 1.18 1shpA19 ARG 18 HG3 -0.28 -0.06 -0.10 -0.04 1.67 1.19 1shpA19 ARG 18 HD2 -0.19 -0.02 -0.49 -0.04 3.22 2.48 1shpA19 ARG 18 HD3 0.01 0.12 -0.26 -0.04 3.22 3.05 1shpA19 PHE 19 H 0.34 0.74 0.25 -0.55 8.34 9.11 1shpA19 PHE 19 HA 0.36 0.24 0.83 -0.75 4.62 5.29 1shpA19 PHE 19 HB2 0.22 -0.03 -0.36 -0.04 3.15 2.95 1shpA19 PHE 19 HB3 0.23 -0.02 -0.30 -0.04 3.06 2.93 1shpA19 PHE 19 HD2 0.09 0.12 -0.44 -0.04 7.28 7.02 1shpA19 PHE 19 HE2 0.06 0.11 -0.08 -0.04 7.38 7.43 1shpA19 PHE 19 HZ 0.06 0.05 -0.02 -0.04 7.32 7.36 1shpA19 TYR 20 H 0.51 0.84 0.29 -0.55 8.29 9.38 1shpA19 TYR 20 HA 0.28 0.05 0.51 -0.75 4.56 4.66 1shpA19 TYR 20 HB2 -0.14 0.15 -0.12 -0.04 3.06 2.90 1shpA19 TYR 20 HB3 -0.41 0.06 -0.15 -0.04 2.98 2.44 1shpA19 TYR 20 HD2 -0.05 0.16 -0.30 -0.04 7.15 6.91 1shpA19 TYR 20 HE2 -0.10 0.05 -0.06 -0.04 6.85 6.69 1shpA19 PHE 21 H 0.45 0.20 -0.02 -0.55 8.34 8.43 1shpA19 PHE 21 HA -0.05 0.07 0.60 -0.75 4.62 4.49 1shpA19 PHE 21 HB2 0.09 -0.03 -0.01 -0.04 3.15 3.16 1shpA19 PHE 21 HB3 0.17 0.03 0.12 -0.04 3.06 3.34 1shpA19 PHE 21 HD2 0.01 -0.00 -0.18 -0.04 7.28 7.07 1shpA19 PHE 21 HE2 -0.01 0.00 -0.28 -0.04 7.38 7.05 1shpA19 PHE 21 HZ -0.01 0.02 -0.10 -0.04 7.32 7.20 1shpA19 ASP 22 H -0.59 0.76 0.16 -0.55 8.40 8.18 1shpA19 ASP 22 HA -0.35 0.11 0.67 -0.75 4.63 4.31 1shpA19 ASP 22 HB2 -1.03 0.10 0.12 -0.04 2.71 1.86 1shpA19 ASP 22 HB3 -0.40 0.01 0.27 -0.04 2.70 2.54 1shpA19 SER 23 H -0.41 0.42 0.12 -0.55 8.46 8.04 1shpA19 SER 23 HA -0.70 0.07 0.49 -0.75 4.49 3.61 1shpA19 SER 23 HB2 -0.29 0.33 0.11 -0.04 3.95 4.06 1shpA19 SER 23 HB3 -0.12 0.04 0.05 -0.04 3.93 3.86 1shpA19 GLU 24 H -0.17 -0.06 -0.30 -0.55 8.60 7.53 1shpA19 GLU 24 HA -0.04 0.19 0.60 -0.75 4.29 4.28 1shpA19 GLU 24 HB2 -0.05 -0.10 0.10 -0.04 2.09 2.00 1shpA19 GLU 24 HB3 -0.03 0.05 0.01 -0.04 1.99 1.98 1shpA19 GLU 24 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.22 1shpA19 GLU 24 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1shpA19 THR 25 H -0.11 -0.08 -0.09 -0.55 8.28 7.45 1shpA19 THR 25 HA -0.03 0.15 0.57 -0.75 4.39 4.33 1shpA19 THR 25 HB -0.03 0.05 -0.04 -0.04 4.32 4.26 1shpA19 THR 25 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1shpA19 GLY 26 H -0.18 0.19 -0.10 -0.55 8.43 7.80 1shpA19 GLY 26 HA2 0.09 0.03 0.24 -0.51 4.01 3.87 1shpA19 GLY 26 HA3 0.09 0.11 0.54 -0.51 4.01 4.25 1shpA19 LYS 27 H -0.18 0.53 0.18 -0.55 8.42 8.38 1shpA19 LYS 27 HA 0.11 0.13 0.78 -0.75 4.32 4.58 1shpA19 LYS 27 HB2 -0.05 -0.11 -0.21 -0.04 1.87 1.46 1shpA19 LYS 27 HB3 -0.03 0.05 -0.30 -0.04 1.79 1.48 1shpA19 LYS 27 HG2 0.03 0.15 -0.14 -0.04 1.46 1.46 1shpA19 LYS 27 HG3 0.01 -0.02 -0.17 -0.04 1.46 1.23 1shpA19 LYS 27 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1shpA19 LYS 27 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.63 1shpA19 LYS 27 HE2 0.04 -0.04 0.00 -0.04 2.99 2.95 1shpA19 LYS 27 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1shpA19 CYS 28 H 0.12 0.18 0.13 -0.55 8.50 8.38 1shpA19 CYS 28 HA 0.15 0.16 0.74 -0.75 4.58 4.87 1shpA19 CYS 28 HB2 0.09 0.00 0.13 -0.04 2.97 3.15 1shpA19 CYS 28 HB3 0.18 -0.06 -0.01 -0.04 2.97 3.03 1shpA19 THR 29 H 0.05 0.68 0.38 -0.55 8.28 8.83 1shpA19 THR 29 HA 0.07 0.13 0.82 -0.75 4.39 4.65 1shpA19 THR 29 HB -0.66 -0.01 0.09 -0.04 4.32 3.70 1shpA19 THR 29 HG23 0.04 0.04 0.00 -0.04 1.22 1.26 1shpA19 PRO 30 HA -0.71 0.21 0.67 -0.51 4.44 4.10 1shpA19 PRO 30 HB2 -0.26 0.03 0.00 -0.04 2.28 2.01 1shpA19 PRO 30 HB3 -0.84 -0.01 0.07 -0.04 2.02 1.20 1shpA19 PRO 30 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 1shpA19 PRO 30 HG3 -0.11 0.02 0.06 -0.04 2.03 1.96 1shpA19 PRO 30 HD2 -0.02 0.10 0.24 -0.04 3.68 3.97 1shpA19 PRO 30 HD3 -0.09 0.10 0.16 -0.04 3.65 3.78 1shpA19 PHE 31 H -0.08 0.82 0.36 -0.55 8.34 8.88 1shpA19 PHE 31 HA -0.06 0.04 0.33 -0.75 4.62 4.18 1shpA19 PHE 31 HB2 -0.15 -0.04 0.02 -0.04 3.15 2.94 1shpA19 PHE 31 HB3 -0.06 0.10 -0.22 -0.04 3.06 2.84 1shpA19 PHE 31 HD2 0.04 0.03 -0.47 -0.04 7.28 6.84 1shpA19 PHE 31 HE2 0.04 0.14 -0.21 -0.04 7.38 7.31 1shpA19 PHE 31 HZ -0.20 0.04 0.03 -0.04 7.32 7.15 1shpA19 ILE 32 H 0.07 0.15 0.07 -0.55 8.25 7.99 1shpA19 ILE 32 HA -0.34 0.11 0.67 -0.75 4.18 3.87 1shpA19 ILE 32 HB -0.03 -0.02 0.16 -0.04 1.89 1.95 1shpA19 ILE 32 HG12 -0.05 -0.04 0.01 -0.04 1.49 1.36 1shpA19 ILE 32 HG13 -0.03 0.03 -0.00 -0.04 1.21 1.17 1shpA19 ILE 32 HG23 -0.32 0.01 -0.10 -0.04 0.93 0.49 1shpA19 ILE 32 HD13 -0.48 0.00 -0.16 -0.04 0.88 0.21 1shpA19 TYR 33 H -0.25 0.72 0.36 -0.55 8.29 8.56 1shpA19 TYR 33 HA -0.03 0.24 0.85 -0.75 4.56 4.87 1shpA19 TYR 33 HB2 -0.81 -0.00 0.07 -0.04 3.06 2.28 1shpA19 TYR 33 HB3 -0.25 0.13 0.18 -0.04 2.98 3.01 1shpA19 TYR 33 HD2 -0.01 0.14 0.00 -0.04 7.15 7.23 1shpA19 TYR 33 HE2 -0.10 0.02 -0.11 -0.04 6.85 6.61 1shpA19 GLY 34 H -0.22 0.80 0.31 -0.55 8.43 8.78 1shpA19 GLY 34 HA2 -0.05 0.16 0.40 -0.51 4.01 4.01 1shpA19 GLY 34 HA3 -0.17 0.22 0.32 -0.51 4.01 3.87 1shpA19 GLY 35 H -1.86 0.13 -0.20 -0.55 8.43 5.96 1shpA19 GLY 35 HA2 -0.83 0.02 0.18 -0.51 4.01 2.86 1shpA19 GLY 35 HA3 -0.25 0.16 0.63 -0.51 4.01 4.05 1shpA19 CYS 36 H -0.34 0.30 -0.23 -0.55 8.50 7.68 1shpA19 CYS 36 HA 0.04 0.10 0.59 -0.75 4.58 4.56 1shpA19 CYS 36 HB2 -0.02 -0.01 -0.05 -0.04 2.97 2.85 1shpA19 CYS 36 HB3 -0.04 0.11 -0.11 -0.04 2.97 2.90 1shpA19 GLY 37 H 0.03 0.17 0.05 -0.55 8.43 8.13 1shpA19 GLY 37 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 1shpA19 GLY 37 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1shpA19 GLY 38 H 0.14 0.02 -0.22 -0.55 8.43 7.82 1shpA19 GLY 38 HA2 0.12 0.12 0.68 -0.51 4.01 4.41 1shpA19 GLY 38 HA3 0.29 0.06 0.26 -0.51 4.01 4.11 1shpA19 ASN 39 H 0.03 0.40 0.10 -0.55 8.53 8.51 1shpA19 ASN 39 HA -0.00 0.10 0.34 -0.75 4.76 4.44 1shpA19 ASN 39 HB2 -0.02 -0.09 0.16 -0.04 2.88 2.89 1shpA19 ASN 39 HB3 -0.01 0.16 -0.04 -0.04 2.79 2.86 1shpA19 ASN 39 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 1shpA19 ASN 39 HD22 -0.10 0.27 -0.11 -0.04 7.74 7.77 1shpA19 GLY 40 H -0.03 0.18 0.11 -0.55 8.43 8.14 1shpA19 GLY 40 HA2 -0.10 0.11 0.34 -0.51 4.01 3.85 1shpA19 GLY 40 HA3 -0.04 0.02 0.32 -0.51 4.01 3.81 1shpA19 ASN 41 H -0.13 0.08 -0.41 -0.55 8.53 7.53 1shpA19 ASN 41 HA -0.61 0.03 0.57 -0.75 4.76 4.00 1shpA19 ASN 41 HB2 0.02 0.14 0.06 -0.04 2.88 3.05 1shpA19 ASN 41 HB3 -0.07 0.09 0.10 -0.04 2.79 2.86 1shpA19 ASN 41 HD21 0.10 0.55 0.06 -0.04 7.03 7.69 1shpA19 ASN 41 HD22 0.17 0.36 0.08 -0.04 7.74 8.32 1shpA19 ASN 42 H -1.16 0.56 -0.17 -0.55 8.53 7.22 1shpA19 ASN 42 HA 0.03 0.13 0.58 -0.75 4.76 4.75 1shpA19 ASN 42 HB2 -0.21 0.05 -0.22 -0.04 2.88 2.46 1shpA19 ASN 42 HB3 -0.36 0.04 0.02 -0.04 2.79 2.45 1shpA19 ASN 42 HD21 -0.37 0.07 -0.01 -0.04 7.03 6.68 1shpA19 ASN 42 HD22 -1.33 -0.05 -0.07 -0.04 7.74 6.26 1shpA19 PHE 43 H 0.11 0.82 0.28 -0.55 8.34 8.99 1shpA19 PHE 43 HA 0.02 0.14 0.68 -0.75 4.62 4.70 1shpA19 PHE 43 HB2 0.17 0.08 -0.01 -0.04 3.15 3.35 1shpA19 PHE 43 HB3 0.04 -0.17 -0.02 -0.04 3.06 2.88 1shpA19 PHE 43 HD2 0.10 -0.01 -0.13 -0.04 7.28 7.20 1shpA19 PHE 43 HE2 0.08 0.01 -0.02 -0.04 7.38 7.40 1shpA19 PHE 43 HZ 0.05 -0.03 -0.10 -0.04 7.32 7.19 1shpA19 GLU 44 H 0.18 0.15 0.19 -0.55 8.60 8.57 1shpA19 GLU 44 HA 0.12 0.16 0.38 -0.75 4.29 4.19 1shpA19 GLU 44 HB2 0.08 0.03 0.17 -0.04 2.09 2.33 1shpA19 GLU 44 HB3 0.09 -0.07 0.09 -0.04 1.99 2.06 1shpA19 GLU 44 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1shpA19 GLU 44 HG3 0.09 0.03 0.06 -0.04 2.34 2.48 1shpA19 THR 45 H 0.08 0.01 -0.06 -0.55 8.28 7.76 1shpA19 THR 45 HA -0.34 0.31 0.77 -0.75 4.39 4.37 1shpA19 THR 45 HB -0.16 -0.05 0.07 -0.04 4.32 4.14 1shpA19 THR 45 HG23 0.03 0.07 -0.20 -0.04 1.22 1.08 1shpA19 LEU 46 H -1.53 0.28 0.07 -0.55 8.37 6.64 1shpA19 LEU 46 HA -0.36 0.09 0.50 -0.75 4.35 3.82 1shpA19 LEU 46 HB2 -0.24 0.11 0.01 -0.04 1.64 1.48 1shpA19 LEU 46 HB3 -0.48 0.00 0.11 -0.04 1.64 1.23 1shpA19 LEU 46 HG -0.11 -0.01 -0.34 -0.04 1.64 1.13 1shpA19 LEU 46 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1shpA19 LEU 46 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1shpA19 HIS 47 H -0.16 0.12 -0.14 -0.55 8.41 7.69 1shpA19 HIS 47 HA -0.12 0.14 0.37 -0.75 4.63 4.25 1shpA19 HIS 47 HB2 -0.10 0.08 0.07 -0.04 3.26 3.27 1shpA19 HIS 47 HB3 -0.12 -0.07 0.05 -0.04 3.20 3.02 1shpA19 HIS 47 HD2 -0.06 -0.08 -0.12 -0.04 6.97 6.67 1shpA19 HIS 47 HE1 -0.05 0.04 -0.04 -0.04 7.75 7.66 1shpA19 GLN 48 H -0.13 0.01 -0.38 -0.55 8.47 7.42 1shpA19 GLN 48 HA -0.44 0.13 0.36 -0.75 4.36 3.65 1shpA19 GLN 48 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 1shpA19 GLN 48 HB3 0.00 -0.11 0.14 -0.04 2.02 2.01 1shpA19 GLN 48 HG2 -0.14 0.06 -0.15 -0.04 2.40 2.13 1shpA19 GLN 48 HG3 -0.10 0.06 0.03 -0.04 2.39 2.34 1shpA19 GLN 48 HE21 0.04 0.04 0.02 -0.04 6.97 7.03 1shpA19 GLN 48 HE22 0.08 0.05 0.05 -0.04 7.69 7.83 1shpA19 CYS 49 H -0.18 0.59 -0.07 -0.55 8.50 8.29 1shpA19 CYS 49 HA -1.07 0.01 0.32 -0.75 4.58 3.09 1shpA19 CYS 49 HB2 0.33 -0.01 -0.16 -0.04 2.97 3.09 1shpA19 CYS 49 HB3 -0.01 0.03 0.09 -0.04 2.97 3.04 1shpA19 ARG 50 H -0.23 0.66 -0.33 -0.55 8.46 8.00 1shpA19 ARG 50 HA -0.19 -0.02 0.43 -0.75 4.34 3.81 1shpA19 ARG 50 HB2 -0.11 -0.07 0.05 -0.04 1.90 1.73 1shpA19 ARG 50 HB3 -0.19 0.07 0.14 -0.04 1.80 1.78 1shpA19 ARG 50 HG2 -0.14 -0.02 -0.16 -0.04 1.67 1.31 1shpA19 ARG 50 HG3 -0.13 0.23 -0.09 -0.04 1.67 1.63 1shpA19 ARG 50 HD2 -0.06 -0.09 -0.03 -0.04 3.22 3.00 1shpA19 ARG 50 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.11 1shpA19 ALA 51 H -0.36 0.60 -0.01 -0.55 8.40 8.09 1shpA19 ALA 51 HA -0.20 0.00 0.28 -0.75 4.34 3.66 1shpA19 ALA 51 HB3 -0.35 -0.01 0.10 -0.04 1.41 1.11 1shpA19 ILE 52 H -0.41 0.53 -0.36 -0.55 8.25 7.47 1shpA19 ILE 52 HA -0.18 0.05 0.55 -0.75 4.18 3.83 1shpA19 ILE 52 HB -0.81 0.02 0.08 -0.04 1.89 1.14 1shpA19 ILE 52 HG12 -0.37 0.08 -0.02 -0.04 1.49 1.14 1shpA19 ILE 52 HG13 -0.46 -0.08 -0.06 -0.04 1.21 0.58 1shpA19 ILE 52 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1shpA19 ILE 52 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 1shpA19 CYS 53 H -0.34 0.62 0.07 -0.55 8.50 8.31 1shpA19 CYS 53 HA -0.23 0.10 0.65 -0.75 4.58 4.35 1shpA19 CYS 53 HB2 -0.28 0.09 0.04 -0.04 2.97 2.78 1shpA19 CYS 53 HB3 -0.78 -0.00 0.01 -0.04 2.97 2.15 1shpA19 ARG 54 H -0.27 0.57 0.11 -0.55 8.46 8.32 1shpA19 ARG 54 HA -0.25 0.13 0.69 -0.75 4.34 4.16 1shpA19 ARG 54 HB2 -0.16 -0.09 0.22 -0.04 1.90 1.83 1shpA19 ARG 54 HB3 -0.14 -0.01 0.13 -0.04 1.80 1.74 1shpA19 ARG 54 HG2 -0.33 -0.05 -0.26 -0.04 1.67 1.00 1shpA19 ARG 54 HG3 -0.08 -0.10 -0.05 -0.04 1.67 1.40 1shpA19 ARG 54 HD2 -0.03 -0.06 -0.22 -0.04 3.22 2.87 1shpA19 ARG 54 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.03 1shpA19 ALA 55 H -0.16 0.50 -0.37 -0.55 8.40 7.82 1shpA19 ALA 55 HA -0.09 0.09 0.29 -0.75 4.34 3.87 1shpA19 ALA 55 HB3 -0.11 0.05 -0.09 -0.04 1.41 1.22