============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 17 1.000 -5.895 -9.187 -1.132 -99.200 -91.000 TYR 20 0.840 -14.998 -6.353 2.597 -99.200 -91.000 HIS 26 0.900 -10.182 -21.689 -4.153 -99.200 -91.000 PHE 35 1.000 -10.717 -1.661 -1.693 -99.200 -91.000 PHE 38 1.000 -11.729 -3.045 3.735 -99.200 -91.000 PHE 46 1.000 -9.471 8.552 3.404 -99.200 -91.000 PHE 73 1.000 0.814 -8.294 -5.822 -99.200 -91.000 PHE 76 1.000 -8.117 -4.396 -0.543 -99.200 -91.000 HIS 88 0.900 -3.593 10.024 5.615 -99.200 -91.000 PHE 91 1.000 3.261 13.123 -5.156 -99.200 -91.000 PHE 101 1.000 0.340 9.848 -17.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nshA16 SER 1 HA -0.00 -0.00 0.17 -0.75 4.49 3.90 1nshA16 SER 1 HB2 -0.00 -0.12 0.09 -0.04 3.95 3.87 1nshA16 SER 1 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.79 1nshA16 ARG 2 H -0.00 0.10 0.04 -0.55 8.46 8.04 1nshA16 ARG 2 HA 0.00 0.02 0.42 -0.75 4.34 4.03 1nshA16 ARG 2 HB2 0.00 0.24 -0.16 -0.04 1.90 1.94 1nshA16 ARG 2 HB3 0.00 -0.17 0.12 -0.04 1.80 1.71 1nshA16 ARG 2 HG2 0.00 -0.03 0.01 -0.04 1.67 1.60 1nshA16 ARG 2 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 1nshA16 ARG 2 HD2 -0.00 0.06 -0.15 -0.04 3.22 3.09 1nshA16 ARG 2 HD3 0.00 0.03 -0.14 -0.04 3.22 3.07 1nshA16 PRO 3 HA 0.00 0.16 0.37 -0.51 4.44 4.46 1nshA16 PRO 3 HB2 0.00 0.02 0.11 -0.04 2.28 2.38 1nshA16 PRO 3 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 1nshA16 PRO 3 HG2 0.00 0.01 -0.09 -0.04 2.03 1.91 1nshA16 PRO 3 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 1nshA16 PRO 3 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1nshA16 PRO 3 HD3 0.00 0.12 0.12 -0.04 3.65 3.85 1nshA16 THR 4 H 0.00 0.09 -0.71 -0.55 8.28 7.11 1nshA16 THR 4 HA 0.00 0.08 0.39 -0.75 4.39 4.11 1nshA16 THR 4 HB 0.00 0.09 0.10 -0.04 4.32 4.47 1nshA16 THR 4 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1nshA16 GLU 5 H 0.01 0.16 0.20 -0.55 8.60 8.42 1nshA16 GLU 5 HA 0.01 0.15 0.38 -0.75 4.29 4.07 1nshA16 GLU 5 HB2 0.01 -0.01 0.20 -0.04 2.09 2.25 1nshA16 GLU 5 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 1nshA16 GLU 5 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1nshA16 GLU 5 HG3 0.01 0.03 0.08 -0.04 2.34 2.41 1nshA16 THR 6 H 0.01 0.04 -0.26 -0.55 8.28 7.52 1nshA16 THR 6 HA 0.01 0.13 0.49 -0.75 4.39 4.26 1nshA16 THR 6 HB 0.01 0.00 0.02 -0.04 4.32 4.31 1nshA16 THR 6 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1nshA16 GLU 7 H 0.01 0.01 -0.28 -0.55 8.60 7.78 1nshA16 GLU 7 HA 0.01 -0.02 0.40 -0.75 4.29 3.92 1nshA16 GLU 7 HB2 0.01 -0.13 0.14 -0.04 2.09 2.06 1nshA16 GLU 7 HB3 0.01 0.18 0.10 -0.04 1.99 2.24 1nshA16 GLU 7 HG2 0.01 -0.20 0.09 -0.04 2.34 2.20 1nshA16 GLU 7 HG3 0.00 -0.09 0.21 -0.04 2.34 2.42 1nshA16 ARG 8 H 0.01 0.55 -0.22 -0.55 8.46 8.24 1nshA16 ARG 8 HA 0.01 0.03 0.31 -0.75 4.34 3.94 1nshA16 ARG 8 HB2 0.01 0.05 0.01 -0.04 1.90 1.93 1nshA16 ARG 8 HB3 0.01 0.09 -0.03 -0.04 1.80 1.82 1nshA16 ARG 8 HG2 0.01 -0.03 0.06 -0.04 1.67 1.68 1nshA16 ARG 8 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 1nshA16 ARG 8 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1nshA16 ARG 8 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1nshA16 CYS 9 H 0.01 0.20 -0.72 -0.55 8.50 7.44 1nshA16 CYS 9 HA 0.01 0.05 0.53 -0.75 4.58 4.42 1nshA16 CYS 9 HB2 0.01 0.13 0.28 -0.04 2.97 3.34 1nshA16 CYS 9 HB3 0.01 -0.07 0.05 -0.04 2.97 2.92 1nshA16 ILE 10 H 0.02 0.67 0.15 -0.55 8.25 8.54 1nshA16 ILE 10 HA 0.03 -0.01 0.43 -0.75 4.18 3.87 1nshA16 ILE 10 HB 0.02 0.06 0.17 -0.04 1.89 2.10 1nshA16 ILE 10 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1nshA16 ILE 10 HG13 0.02 -0.04 0.09 -0.04 1.21 1.24 1nshA16 ILE 10 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1nshA16 ILE 10 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.68 1nshA16 GLU 11 H 0.02 0.56 -0.03 -0.55 8.60 8.60 1nshA16 GLU 11 HA 0.01 -0.03 0.33 -0.75 4.29 3.85 1nshA16 GLU 11 HB2 0.01 0.20 0.07 -0.04 2.09 2.33 1nshA16 GLU 11 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 1nshA16 GLU 11 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1nshA16 GLU 11 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 1nshA16 SER 12 H 0.02 0.28 -0.80 -0.55 8.46 7.42 1nshA16 SER 12 HA 0.03 0.03 0.44 -0.75 4.49 4.23 1nshA16 SER 12 HB2 0.02 0.29 0.29 -0.04 3.95 4.51 1nshA16 SER 12 HB3 0.03 -0.08 0.04 -0.04 3.93 3.89 1nshA16 LEU 13 H 0.04 0.44 0.09 -0.55 8.37 8.39 1nshA16 LEU 13 HA 0.09 0.07 0.53 -0.75 4.35 4.28 1nshA16 LEU 13 HB2 0.06 0.12 0.18 -0.04 1.64 1.96 1nshA16 LEU 13 HB3 0.10 -0.07 0.01 -0.04 1.64 1.64 1nshA16 LEU 13 HG 0.06 -0.00 0.03 -0.04 1.64 1.69 1nshA16 LEU 13 HD13 0.14 -0.01 0.01 -0.04 0.93 1.02 1nshA16 LEU 13 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1nshA16 ILE 14 H 0.04 0.53 -0.15 -0.55 8.25 8.12 1nshA16 ILE 14 HA 0.10 0.03 0.46 -0.75 4.18 4.01 1nshA16 ILE 14 HB 0.02 0.09 -0.02 -0.04 1.89 1.94 1nshA16 ILE 14 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.43 1nshA16 ILE 14 HG13 0.05 0.29 0.07 -0.04 1.21 1.58 1nshA16 ILE 14 HG23 0.08 -0.02 -0.02 -0.04 0.93 0.93 1nshA16 ILE 14 HD13 0.03 -0.05 -0.33 -0.04 0.88 0.48 1nshA16 ALA 15 H -0.00 0.43 -0.32 -0.55 8.40 7.96 1nshA16 ALA 15 HA -0.11 0.03 0.54 -0.75 4.34 4.04 1nshA16 ALA 15 HB3 -0.03 0.11 0.11 -0.04 1.41 1.56 1nshA16 VAL 16 H -0.01 0.34 -0.19 -0.55 8.24 7.82 1nshA16 VAL 16 HA 0.01 0.06 0.34 -0.75 4.13 3.78 1nshA16 VAL 16 HB 0.61 -0.02 0.04 -0.04 2.12 2.70 1nshA16 VAL 16 HG13 0.18 0.09 0.12 -0.04 0.97 1.32 1nshA16 VAL 16 HG23 0.08 0.09 -0.01 -0.04 0.95 1.07 1nshA16 PHE 17 H -0.33 0.22 -0.68 -0.55 8.34 7.00 1nshA16 PHE 17 HA -2.34 0.01 0.47 -0.75 4.62 2.01 1nshA16 PHE 17 HB2 -1.35 -0.10 0.07 -0.04 3.15 1.74 1nshA16 PHE 17 HB3 -0.47 0.22 0.15 -0.04 3.06 2.92 1nshA16 PHE 17 HD2 -0.14 -0.03 0.02 -0.04 7.28 7.10 1nshA16 PHE 17 HE2 0.08 -0.18 -0.11 -0.04 7.38 7.13 1nshA16 PHE 17 HZ 0.07 0.17 -0.40 -0.04 7.32 7.12 1nshA16 GLN 18 H -0.39 0.53 0.07 -0.55 8.47 8.14 1nshA16 GLN 18 HA -0.80 0.04 0.16 -0.75 4.36 3.01 1nshA16 GLN 18 HB2 -0.22 -0.00 0.05 -0.04 2.15 1.94 1nshA16 GLN 18 HB3 -0.26 0.01 -0.05 -0.04 2.02 1.69 1nshA16 GLN 18 HG2 -0.20 0.34 0.25 -0.04 2.40 2.75 1nshA16 GLN 18 HG3 -0.11 -0.09 -0.11 -0.04 2.39 2.03 1nshA16 GLN 18 HE21 -0.77 -0.08 -0.07 -0.04 6.97 6.02 1nshA16 GLN 18 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 1nshA16 LYS 19 H -0.29 0.77 -0.22 -0.55 8.42 8.12 1nshA16 LYS 19 HA -0.17 0.04 0.33 -0.75 4.32 3.77 1nshA16 LYS 19 HB2 -0.13 -0.00 0.05 -0.04 1.87 1.75 1nshA16 LYS 19 HB3 -0.26 0.05 0.04 -0.04 1.79 1.58 1nshA16 LYS 19 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 1nshA16 LYS 19 HG3 -0.13 0.00 -0.23 -0.04 1.46 1.06 1nshA16 LYS 19 HD2 -0.09 0.01 0.04 -0.04 1.69 1.61 1nshA16 LYS 19 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1nshA16 LYS 19 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.79 1nshA16 LYS 19 HE3 -0.11 0.07 0.06 -0.04 2.99 2.97 1nshA16 TYR 20 H -0.26 0.30 -0.27 -0.55 8.29 7.51 1nshA16 TYR 20 HA -0.17 0.11 0.60 -0.75 4.56 4.34 1nshA16 TYR 20 HB2 -0.41 0.14 0.12 -0.04 3.06 2.86 1nshA16 TYR 20 HB3 -0.09 -0.17 -0.05 -0.04 2.98 2.63 1nshA16 TYR 20 HD2 -0.30 -0.09 0.00 -0.04 7.15 6.72 1nshA16 TYR 20 HE2 0.16 -0.05 0.04 -0.04 6.85 6.97 1nshA16 ALA 21 H -0.31 0.66 -0.16 -0.55 8.40 8.04 1nshA16 ALA 21 HA -0.06 0.02 0.44 -0.75 4.34 3.98 1nshA16 ALA 21 HB3 -0.65 -0.03 -0.29 -0.04 1.41 0.40 1nshA16 GLY 22 H -0.18 0.21 -0.97 -0.55 8.43 6.94 1nshA16 GLY 22 HA2 -0.10 0.01 0.64 -0.51 4.01 4.04 1nshA16 GLY 22 HA3 -0.16 0.01 0.25 -0.51 4.01 3.60 1nshA16 LYS 23 H -0.06 0.12 0.10 -0.55 8.42 8.02 1nshA16 LYS 23 HA -0.08 0.21 0.87 -0.75 4.32 4.56 1nshA16 LYS 23 HB2 -0.07 -0.05 0.01 -0.04 1.87 1.72 1nshA16 LYS 23 HB3 -0.11 0.12 -0.02 -0.04 1.79 1.73 1nshA16 LYS 23 HG2 -0.07 0.06 -0.01 -0.04 1.46 1.40 1nshA16 LYS 23 HG3 -0.05 -0.06 0.16 -0.04 1.46 1.48 1nshA16 LYS 23 HD2 -0.02 0.04 0.08 -0.04 1.69 1.75 1nshA16 LYS 23 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 1nshA16 LYS 23 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1nshA16 LYS 23 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1nshA16 ASP 24 H -0.03 0.21 0.22 -0.55 8.40 8.26 1nshA16 ASP 24 HA -0.02 0.12 0.53 -0.75 4.63 4.51 1nshA16 ASP 24 HB2 -0.02 0.02 -0.33 -0.04 2.71 2.34 1nshA16 ASP 24 HB3 -0.00 -0.02 -0.06 -0.04 2.70 2.57 1nshA16 GLY 25 H 0.01 0.15 0.09 -0.55 8.43 8.14 1nshA16 GLY 25 HA2 0.07 0.01 0.40 -0.51 4.01 3.99 1nshA16 GLY 25 HA3 0.14 0.04 0.54 -0.51 4.01 4.22 1nshA16 HIS 26 H 0.21 0.28 0.36 -0.55 8.41 8.71 1nshA16 HIS 26 HA -0.01 0.20 0.86 -0.75 4.63 4.92 1nshA16 HIS 26 HB2 0.00 0.04 0.09 -0.04 3.26 3.35 1nshA16 HIS 26 HB3 0.00 -0.12 0.14 -0.04 3.20 3.18 1nshA16 HIS 26 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 1nshA16 HIS 26 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 1nshA16 SER 27 H 0.06 0.09 0.04 -0.55 8.46 8.10 1nshA16 SER 27 HA -0.02 0.30 0.60 -0.75 4.49 4.61 1nshA16 SER 27 HB2 -0.05 -0.08 0.01 -0.04 3.95 3.79 1nshA16 SER 27 HB3 -0.12 0.12 0.23 -0.04 3.93 4.11 1nshA16 VAL 28 H 0.08 0.04 0.14 -0.55 8.24 7.96 1nshA16 VAL 28 HA 0.11 0.24 0.94 -0.75 4.13 4.67 1nshA16 VAL 28 HB 0.12 -0.01 0.03 -0.04 2.12 2.23 1nshA16 VAL 28 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 1nshA16 VAL 28 HG23 0.13 -0.01 0.00 -0.04 0.95 1.03 1nshA16 THR 29 H 0.13 0.07 0.14 -0.55 8.28 8.06 1nshA16 THR 29 HA 0.40 0.10 0.64 -0.75 4.39 4.79 1nshA16 THR 29 HB 0.15 -0.07 -0.18 -0.04 4.32 4.19 1nshA16 THR 29 HG23 0.14 0.05 -0.44 -0.04 1.22 0.93 1nshA16 LEU 30 H 0.38 -0.05 0.05 -0.55 8.37 8.20 1nshA16 LEU 30 HA 0.18 0.35 0.78 -0.75 4.35 4.90 1nshA16 LEU 30 HB2 0.68 0.07 -0.01 -0.04 1.64 2.33 1nshA16 LEU 30 HB3 0.44 -0.07 0.03 -0.04 1.64 2.00 1nshA16 LEU 30 HG 0.25 0.15 -0.18 -0.04 1.64 1.82 1nshA16 LEU 30 HD13 0.34 0.01 -0.08 -0.04 0.93 1.16 1nshA16 LEU 30 HD23 0.17 0.06 -0.18 -0.04 0.89 0.90 1nshA16 SER 31 H 0.23 0.27 0.11 -0.55 8.46 8.53 1nshA16 SER 31 HA 0.11 0.16 0.79 -0.75 4.49 4.80 1nshA16 SER 31 HB2 0.09 0.24 -0.06 -0.04 3.95 4.18 1nshA16 SER 31 HB3 0.12 -0.00 0.08 -0.04 3.93 4.09 1nshA16 LYS 32 H 0.07 0.27 0.09 -0.55 8.42 8.30 1nshA16 LYS 32 HA 0.06 0.10 0.32 -0.75 4.32 4.04 1nshA16 LYS 32 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 1nshA16 LYS 32 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 1nshA16 LYS 32 HG2 0.04 -0.06 -0.05 -0.04 1.46 1.34 1nshA16 LYS 32 HG3 0.01 0.10 -0.03 -0.04 1.46 1.50 1nshA16 LYS 32 HD2 0.02 0.12 -0.00 -0.04 1.69 1.78 1nshA16 LYS 32 HD3 0.03 -0.04 0.06 -0.04 1.68 1.70 1nshA16 LYS 32 HE2 0.05 0.06 0.05 -0.04 2.99 3.10 1nshA16 LYS 32 HE3 0.05 -0.27 0.04 -0.04 2.99 2.77 1nshA16 THR 33 H 0.08 0.06 -0.33 -0.55 8.28 7.55 1nshA16 THR 33 HA 0.07 0.15 0.52 -0.75 4.39 4.39 1nshA16 THR 33 HB 0.07 -0.03 0.07 -0.04 4.32 4.39 1nshA16 THR 33 HG23 0.08 0.03 -0.15 -0.04 1.22 1.13 1nshA16 GLU 34 H 0.14 0.03 -0.15 -0.55 8.60 8.08 1nshA16 GLU 34 HA 0.26 0.07 0.38 -0.75 4.29 4.25 1nshA16 GLU 34 HB2 0.20 -0.12 0.20 -0.04 2.09 2.32 1nshA16 GLU 34 HB3 0.37 0.04 -0.02 -0.04 1.99 2.34 1nshA16 GLU 34 HG2 0.26 0.13 0.08 -0.04 2.34 2.77 1nshA16 GLU 34 HG3 0.20 -0.03 0.08 -0.04 2.34 2.55 1nshA16 PHE 35 H 0.22 0.32 -0.59 -0.55 8.34 7.74 1nshA16 PHE 35 HA -0.05 0.08 0.42 -0.75 4.62 4.31 1nshA16 PHE 35 HB2 -0.08 -0.03 0.02 -0.04 3.15 3.02 1nshA16 PHE 35 HB3 -0.09 0.13 -0.04 -0.04 3.06 3.02 1nshA16 PHE 35 HD2 -0.35 -0.05 -0.08 -0.04 7.28 6.75 1nshA16 PHE 35 HE2 -1.40 -0.02 -0.05 -0.04 7.38 5.86 1nshA16 PHE 35 HZ -0.33 -0.00 -0.06 -0.04 7.32 6.89 1nshA16 LEU 36 H 0.15 0.29 -0.26 -0.55 8.37 8.01 1nshA16 LEU 36 HA 0.09 0.04 0.36 -0.75 4.35 4.08 1nshA16 LEU 36 HB2 0.09 0.42 0.32 -0.04 1.64 2.43 1nshA16 LEU 36 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 1nshA16 LEU 36 HG 0.04 -0.03 0.06 -0.04 1.64 1.67 1nshA16 LEU 36 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 1nshA16 LEU 36 HD23 0.04 -0.03 0.08 -0.04 0.89 0.94 1nshA16 SER 37 H 0.12 0.33 -0.12 -0.55 8.46 8.25 1nshA16 SER 37 HA 0.09 0.06 0.41 -0.75 4.49 4.30 1nshA16 SER 37 HB2 0.19 0.01 0.10 -0.04 3.95 4.21 1nshA16 SER 37 HB3 0.35 0.08 -0.01 -0.04 3.93 4.31 1nshA16 PHE 38 H -0.10 0.38 -0.23 -0.55 8.34 7.83 1nshA16 PHE 38 HA -0.22 0.02 0.35 -0.75 4.62 4.02 1nshA16 PHE 38 HB2 -2.58 0.06 0.13 -0.04 3.15 0.72 1nshA16 PHE 38 HB3 -0.81 0.03 0.13 -0.04 3.06 2.37 1nshA16 PHE 38 HD2 -0.53 -0.04 -0.01 -0.04 7.28 6.65 1nshA16 PHE 38 HE2 0.07 -0.05 -0.03 -0.04 7.38 7.33 1nshA16 PHE 38 HZ -0.01 -0.06 0.07 -0.04 7.32 7.27 1nshA16 MET 39 H 0.01 0.51 -0.52 -0.55 8.47 7.92 1nshA16 MET 39 HA -0.20 0.05 0.47 -0.75 4.52 4.08 1nshA16 MET 39 HB2 0.21 -0.01 0.02 -0.04 2.15 2.33 1nshA16 MET 39 HB3 0.06 0.15 0.14 -0.04 2.03 2.35 1nshA16 MET 39 HG2 0.02 -0.02 -0.16 -0.04 2.63 2.43 1nshA16 MET 39 HG3 -0.01 0.01 -0.06 -0.04 2.56 2.46 1nshA16 MET 39 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 1nshA16 ASN 40 H 0.01 0.55 0.01 -0.55 8.53 8.56 1nshA16 ASN 40 HA 0.01 -0.00 0.34 -0.75 4.76 4.36 1nshA16 ASN 40 HB2 0.04 0.06 0.12 -0.04 2.88 3.06 1nshA16 ASN 40 HB3 0.03 -0.04 0.06 -0.04 2.79 2.80 1nshA16 ASN 40 HD21 0.04 0.13 -0.10 -0.04 7.03 7.07 1nshA16 ASN 40 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.64 1nshA16 THR 41 H -0.02 0.35 -0.48 -0.55 8.28 7.58 1nshA16 THR 41 HA 0.02 0.12 0.74 -0.75 4.39 4.53 1nshA16 THR 41 HB 0.09 -0.02 0.00 -0.04 4.32 4.36 1nshA16 THR 41 HG23 0.13 -0.01 -0.06 -0.04 1.22 1.23 1nshA16 GLU 42 H -0.19 0.37 -0.14 -0.55 8.60 8.08 1nshA16 GLU 42 HA -0.06 0.17 0.89 -0.75 4.29 4.53 1nshA16 GLU 42 HB2 -0.54 0.06 0.13 -0.04 2.09 1.70 1nshA16 GLU 42 HB3 -0.10 -0.04 0.18 -0.04 1.99 1.98 1nshA16 GLU 42 HG2 -0.01 -0.19 -0.54 -0.04 2.34 1.56 1nshA16 GLU 42 HG3 -0.08 0.05 0.02 -0.04 2.34 2.28 1nshA16 LEU 43 H -0.09 0.23 -0.15 -0.55 8.37 7.82 1nshA16 LEU 43 HA -0.02 0.01 0.52 -0.75 4.35 4.11 1nshA16 LEU 43 HB2 -0.18 0.01 0.11 -0.04 1.64 1.54 1nshA16 LEU 43 HB3 -0.11 -0.11 0.22 -0.04 1.64 1.60 1nshA16 LEU 43 HG -0.31 0.19 -0.18 -0.04 1.64 1.31 1nshA16 LEU 43 HD13 -0.18 -0.02 -0.02 -0.04 0.93 0.67 1nshA16 LEU 43 HD23 -0.37 -0.00 0.13 -0.04 0.89 0.60 1nshA16 ALA 44 H 0.03 0.20 0.01 -0.55 8.40 8.09 1nshA16 ALA 44 HA 0.04 0.14 0.56 -0.75 4.34 4.34 1nshA16 ALA 44 HB3 0.03 0.09 0.11 -0.04 1.41 1.59 1nshA16 ALA 45 H 0.15 0.14 -0.16 -0.55 8.40 7.98 1nshA16 ALA 45 HA 0.01 0.08 0.44 -0.75 4.34 4.12 1nshA16 ALA 45 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 1nshA16 PHE 46 H 0.34 0.20 -0.74 -0.55 8.34 7.59 1nshA16 PHE 46 HA -0.01 0.23 0.79 -0.75 4.62 4.88 1nshA16 PHE 46 HB2 -0.00 0.12 0.00 -0.04 3.15 3.22 1nshA16 PHE 46 HB3 -0.00 0.01 0.11 -0.04 3.06 3.14 1nshA16 PHE 46 HD2 0.02 -0.09 -0.19 -0.04 7.28 6.98 1nshA16 PHE 46 HE2 0.09 -0.04 -0.16 -0.04 7.38 7.23 1nshA16 PHE 46 HZ 0.22 -0.01 -0.09 -0.04 7.32 7.40 1nshA16 THR 47 H 0.08 0.15 -0.26 -0.55 8.28 7.70 1nshA16 THR 47 HA 0.04 0.19 0.77 -0.75 4.39 4.63 1nshA16 THR 47 HB 0.03 -0.01 0.03 -0.04 4.32 4.32 1nshA16 THR 47 HG23 0.05 0.13 -0.30 -0.04 1.22 1.07 1nshA16 LYS 48 H 0.03 0.67 0.31 -0.55 8.42 8.88 1nshA16 LYS 48 HA 0.01 0.05 0.40 -0.75 4.32 4.02 1nshA16 LYS 48 HB2 0.00 -0.05 0.24 -0.04 1.87 2.02 1nshA16 LYS 48 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1nshA16 LYS 48 HG2 0.01 -0.00 0.07 -0.04 1.46 1.49 1nshA16 LYS 48 HG3 0.02 -0.02 0.21 -0.04 1.46 1.63 1nshA16 LYS 48 HD2 0.02 -0.08 -0.13 -0.04 1.69 1.45 1nshA16 LYS 48 HD3 0.01 -0.01 -0.30 -0.04 1.68 1.35 1nshA16 LYS 48 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1nshA16 LYS 48 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1nshA16 ASN 49 H -0.02 0.12 0.00 -0.55 8.53 8.09 1nshA16 ASN 49 HA -0.01 0.09 0.38 -0.75 4.76 4.46 1nshA16 ASN 49 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 1nshA16 ASN 49 HB3 -0.03 -0.06 -0.06 -0.04 2.79 2.60 1nshA16 ASN 49 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.94 1nshA16 ASN 49 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 1nshA16 GLN 50 H -0.01 -0.06 -1.04 -0.55 8.47 6.83 1nshA16 GLN 50 HA -0.00 0.05 0.17 -0.75 4.36 3.83 1nshA16 GLN 50 HB2 -0.01 0.09 -0.50 -0.04 2.15 1.69 1nshA16 GLN 50 HB3 -0.01 -0.07 0.19 -0.04 2.02 2.09 1nshA16 GLN 50 HG2 0.00 0.15 0.05 -0.04 2.40 2.56 1nshA16 GLN 50 HG3 -0.00 -0.08 0.02 -0.04 2.39 2.29 1nshA16 GLN 50 HE21 -0.01 -0.12 0.04 -0.04 6.97 6.84 1nshA16 GLN 50 HE22 0.00 0.02 0.06 -0.04 7.69 7.73 1nshA16 LYS 51 H -0.03 -0.10 -0.44 -0.55 8.42 7.30 1nshA16 LYS 51 HA -0.02 0.03 0.31 -0.75 4.32 3.88 1nshA16 LYS 51 HB2 -0.06 -0.02 0.03 -0.04 1.87 1.78 1nshA16 LYS 51 HB3 -0.05 0.04 -0.03 -0.04 1.79 1.71 1nshA16 LYS 51 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 1nshA16 LYS 51 HG3 -0.04 0.00 -0.09 -0.04 1.46 1.29 1nshA16 LYS 51 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.57 1nshA16 LYS 51 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.60 1nshA16 LYS 51 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.93 1nshA16 LYS 51 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1nshA16 ASP 52 H -0.02 0.07 0.15 -0.55 8.40 8.05 1nshA16 ASP 52 HA -0.01 0.06 0.48 -0.75 4.63 4.40 1nshA16 ASP 52 HB2 -0.02 -0.03 -0.13 -0.04 2.71 2.50 1nshA16 ASP 52 HB3 -0.00 0.13 0.38 -0.04 2.70 3.16 1nshA16 PRO 53 HA -0.02 0.16 0.53 -0.51 4.44 4.61 1nshA16 PRO 53 HB2 -0.02 -0.00 0.21 -0.04 2.28 2.42 1nshA16 PRO 53 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1nshA16 PRO 53 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.00 1nshA16 PRO 53 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 1nshA16 PRO 53 HD2 -0.02 0.13 0.18 -0.04 3.68 3.94 1nshA16 PRO 53 HD3 -0.02 0.09 0.22 -0.04 3.65 3.91 1nshA16 GLY 54 H -0.01 0.15 -0.58 -0.55 8.43 7.44 1nshA16 GLY 54 HA2 -0.03 0.17 0.85 -0.51 4.01 4.50 1nshA16 GLY 54 HA3 -0.03 0.10 0.24 -0.51 4.01 3.81 1nshA16 VAL 55 H -0.01 0.22 0.02 -0.55 8.24 7.93 1nshA16 VAL 55 HA 0.00 0.17 0.64 -0.75 4.13 4.19 1nshA16 VAL 55 HB 0.07 -0.02 0.04 -0.04 2.12 2.17 1nshA16 VAL 55 HG13 0.02 0.11 0.21 -0.04 0.97 1.27 1nshA16 VAL 55 HG23 0.08 -0.04 -0.07 -0.04 0.95 0.88 1nshA16 LEU 56 H -0.01 0.21 0.08 -0.55 8.37 8.10 1nshA16 LEU 56 HA -0.07 0.15 0.52 -0.75 4.35 4.20 1nshA16 LEU 56 HB2 -0.02 0.13 0.10 -0.04 1.64 1.81 1nshA16 LEU 56 HB3 -0.02 0.04 0.17 -0.04 1.64 1.79 1nshA16 LEU 56 HG -0.07 -0.08 -0.25 -0.04 1.64 1.21 1nshA16 LEU 56 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1nshA16 LEU 56 HD23 -0.03 -0.04 -0.10 -0.04 0.89 0.67 1nshA16 ASP 57 H -0.04 0.15 -0.16 -0.55 8.40 7.81 1nshA16 ASP 57 HA -0.06 0.04 0.30 -0.75 4.63 4.16 1nshA16 ASP 57 HB2 -0.04 0.07 0.05 -0.04 2.71 2.75 1nshA16 ASP 57 HB3 -0.05 0.08 -0.08 -0.04 2.70 2.61 1nshA16 ARG 58 H -0.06 0.09 -0.97 -0.55 8.46 6.98 1nshA16 ARG 58 HA -0.07 0.03 0.32 -0.75 4.34 3.87 1nshA16 ARG 58 HB2 -0.05 0.23 0.03 -0.04 1.90 2.07 1nshA16 ARG 58 HB3 -0.06 -0.02 -0.07 -0.04 1.80 1.61 1nshA16 ARG 58 HG2 -0.06 -0.12 0.03 -0.04 1.67 1.49 1nshA16 ARG 58 HG3 -0.04 0.22 0.10 -0.04 1.67 1.91 1nshA16 ARG 58 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1nshA16 ARG 58 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1nshA16 MET 59 H -0.11 0.40 -0.16 -0.55 8.47 8.05 1nshA16 MET 59 HA -0.14 0.04 0.35 -0.75 4.52 4.01 1nshA16 MET 59 HB2 -0.32 -0.15 0.17 -0.04 2.15 1.82 1nshA16 MET 59 HB3 -0.22 0.25 0.26 -0.04 2.03 2.28 1nshA16 MET 59 HG2 -0.21 0.31 0.17 -0.04 2.63 2.86 1nshA16 MET 59 HG3 -0.28 -0.07 -0.21 -0.04 2.56 1.96 1nshA16 MET 59 HE3 -0.37 -0.01 -0.10 -0.04 2.10 1.58 1nshA16 MET 60 H -0.13 0.41 -0.16 -0.55 8.47 8.04 1nshA16 MET 60 HA -0.11 -0.04 0.39 -0.75 4.52 4.02 1nshA16 MET 60 HB2 -0.08 0.11 0.06 -0.04 2.15 2.20 1nshA16 MET 60 HB3 -0.06 -0.03 0.03 -0.04 2.03 1.93 1nshA16 MET 60 HG2 -0.15 -0.05 0.00 -0.04 2.63 2.40 1nshA16 MET 60 HG3 -0.09 0.04 -0.03 -0.04 2.56 2.45 1nshA16 MET 60 HE3 -0.06 -0.02 0.05 -0.04 2.10 2.04 1nshA16 LYS 61 H -0.08 0.39 -0.51 -0.55 8.42 7.66 1nshA16 LYS 61 HA -0.05 0.03 0.57 -0.75 4.32 4.10 1nshA16 LYS 61 HB2 -0.07 0.26 0.20 -0.04 1.87 2.22 1nshA16 LYS 61 HB3 -0.07 -0.02 -0.03 -0.04 1.79 1.63 1nshA16 LYS 61 HG2 -0.06 -0.04 -0.00 -0.04 1.46 1.31 1nshA16 LYS 61 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.37 1nshA16 LYS 61 HD2 -0.06 0.24 -0.07 -0.04 1.69 1.75 1nshA16 LYS 61 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 1nshA16 LYS 61 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1nshA16 LYS 61 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1nshA16 LYS 62 H -0.08 0.70 0.02 -0.55 8.42 8.51 1nshA16 LYS 62 HA -0.05 0.07 0.51 -0.75 4.32 4.10 1nshA16 LYS 62 HB2 -0.07 0.13 0.07 -0.04 1.87 1.97 1nshA16 LYS 62 HB3 -0.08 -0.03 -0.07 -0.04 1.79 1.57 1nshA16 LYS 62 HG2 -0.04 0.00 0.02 -0.04 1.46 1.40 1nshA16 LYS 62 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1nshA16 LYS 62 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.43 1nshA16 LYS 62 HD3 -0.04 0.03 0.09 -0.04 1.68 1.72 1nshA16 LYS 62 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1nshA16 LYS 62 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1nshA16 LEU 63 H -0.09 0.46 -0.25 -0.55 8.37 7.95 1nshA16 LEU 63 HA -0.08 -0.05 0.35 -0.75 4.35 3.81 1nshA16 LEU 63 HB2 -0.11 0.24 0.09 -0.04 1.64 1.81 1nshA16 LEU 63 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.56 1nshA16 LEU 63 HG -0.06 -0.10 -0.07 -0.04 1.64 1.37 1nshA16 LEU 63 HD13 -0.03 -0.02 -0.28 -0.04 0.93 0.56 1nshA16 LEU 63 HD23 -0.10 -0.02 -0.08 -0.04 0.89 0.65 1nshA16 ASP 64 H -0.05 0.27 -0.34 -0.55 8.40 7.73 1nshA16 ASP 64 HA -0.03 0.08 0.23 -0.75 4.63 4.16 1nshA16 ASP 64 HB2 -0.03 0.13 -0.33 -0.04 2.71 2.44 1nshA16 ASP 64 HB3 -0.02 0.07 0.27 -0.04 2.70 2.97 1nshA16 LEU 65 H -0.03 0.12 -0.09 -0.55 8.37 7.83 1nshA16 LEU 65 HA -0.01 0.02 0.25 -0.75 4.35 3.86 1nshA16 LEU 65 HB2 -0.01 0.04 0.16 -0.04 1.64 1.78 1nshA16 LEU 65 HB3 -0.00 0.02 0.04 -0.04 1.64 1.66 1nshA16 LEU 65 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 1nshA16 LEU 65 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.78 1nshA16 LEU 65 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1nshA16 ASN 66 H 0.00 0.21 0.31 -0.55 8.53 8.50 1nshA16 ASN 66 HA 0.00 0.03 0.43 -0.75 4.76 4.46 1nshA16 ASN 66 HB2 -0.01 0.06 -0.57 -0.04 2.88 2.33 1nshA16 ASN 66 HB3 -0.00 -0.04 -0.01 -0.04 2.79 2.69 1nshA16 ASN 66 HD21 -0.00 0.35 0.21 -0.04 7.03 7.55 1nshA16 ASN 66 HD22 -0.00 -0.07 0.05 -0.04 7.74 7.67 1nshA16 SER 67 H 0.00 0.35 0.25 -0.55 8.46 8.52 1nshA16 SER 67 HA 0.01 0.06 0.56 -0.75 4.49 4.37 1nshA16 SER 67 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 1nshA16 SER 67 HB3 0.01 0.02 0.16 -0.04 3.93 4.07 1nshA16 ASP 68 H 0.02 0.16 0.18 -0.55 8.40 8.21 1nshA16 ASP 68 HA 0.03 0.01 0.43 -0.75 4.63 4.35 1nshA16 ASP 68 HB2 0.03 -0.03 -0.33 -0.04 2.71 2.34 1nshA16 ASP 68 HB3 0.04 0.02 0.29 -0.04 2.70 3.01 1nshA16 GLY 69 H 0.02 0.57 -0.60 -0.55 8.43 7.87 1nshA16 GLY 69 HA2 0.02 0.00 0.16 -0.51 4.01 3.69 1nshA16 GLY 69 HA3 0.02 0.15 0.72 -0.51 4.01 4.40 1nshA16 GLN 70 H 0.03 0.27 0.12 -0.55 8.47 8.36 1nshA16 GLN 70 HA 0.06 0.05 0.55 -0.75 4.36 4.27 1nshA16 GLN 70 HB2 0.06 -0.02 -0.30 -0.04 2.15 1.84 1nshA16 GLN 70 HB3 0.09 -0.06 -0.10 -0.04 2.02 1.90 1nshA16 GLN 70 HG2 0.04 0.30 0.04 -0.04 2.40 2.74 1nshA16 GLN 70 HG3 0.05 -0.06 -0.08 -0.04 2.39 2.25 1nshA16 GLN 70 HE21 0.09 -0.05 -0.25 -0.04 6.97 6.71 1nshA16 GLN 70 HE22 0.08 -0.09 -0.16 -0.04 7.69 7.47 1nshA16 LEU 71 H 0.11 0.50 0.04 -0.55 8.37 8.48 1nshA16 LEU 71 HA 0.05 0.13 0.32 -0.75 4.35 4.10 1nshA16 LEU 71 HB2 0.22 0.03 -0.21 -0.04 1.64 1.64 1nshA16 LEU 71 HB3 0.22 -0.20 0.17 -0.04 1.64 1.79 1nshA16 LEU 71 HG 0.22 -0.10 -0.45 -0.04 1.64 1.27 1nshA16 LEU 71 HD13 0.13 0.03 -0.17 -0.04 0.93 0.88 1nshA16 LEU 71 HD23 0.06 0.03 -0.19 -0.04 0.89 0.74 1nshA16 ASP 72 H 0.05 0.16 0.14 -0.55 8.40 8.21 1nshA16 ASP 72 HA 0.13 0.24 0.36 -0.75 4.63 4.61 1nshA16 ASP 72 HB2 0.06 -0.27 0.28 -0.04 2.71 2.74 1nshA16 ASP 72 HB3 0.05 0.43 0.35 -0.04 2.70 3.48 1nshA16 PHE 73 H 0.15 0.17 0.19 -0.55 8.34 8.29 1nshA16 PHE 73 HA -0.67 0.24 0.71 -0.75 4.62 4.14 1nshA16 PHE 73 HB2 -0.04 0.07 0.06 -0.04 3.15 3.19 1nshA16 PHE 73 HB3 -0.01 0.11 0.14 -0.04 3.06 3.25 1nshA16 PHE 73 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 1nshA16 PHE 73 HE2 -0.00 0.07 0.04 -0.04 7.38 7.44 1nshA16 PHE 73 HZ -0.00 0.07 0.04 -0.04 7.32 7.38 1nshA16 GLN 74 H -2.22 0.16 0.14 -0.55 8.47 6.01 1nshA16 GLN 74 HA -0.23 0.15 0.59 -0.75 4.36 4.11 1nshA16 GLN 74 HB2 -0.63 0.07 0.09 -0.04 2.15 1.63 1nshA16 GLN 74 HB3 -0.80 0.04 0.08 -0.04 2.02 1.31 1nshA16 GLN 74 HG2 -0.11 0.09 -0.04 -0.04 2.40 2.30 1nshA16 GLN 74 HG3 -0.19 0.02 -0.23 -0.04 2.39 1.95 1nshA16 GLN 74 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 1nshA16 GLN 74 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 1nshA16 GLU 75 H -0.41 0.11 -0.17 -0.55 8.60 7.58 1nshA16 GLU 75 HA -0.16 0.15 0.24 -0.75 4.29 3.77 1nshA16 GLU 75 HB2 -0.12 0.13 0.01 -0.04 2.09 2.07 1nshA16 GLU 75 HB3 -0.16 0.06 -0.00 -0.04 1.99 1.85 1nshA16 GLU 75 HG2 -0.05 0.03 -0.33 -0.04 2.34 1.95 1nshA16 GLU 75 HG3 -0.04 0.01 -0.16 -0.04 2.34 2.11 1nshA16 PHE 76 H -0.09 0.14 -0.98 -0.55 8.34 6.86 1nshA16 PHE 76 HA 0.17 0.09 0.50 -0.75 4.62 4.63 1nshA16 PHE 76 HB2 -0.36 0.09 0.05 -0.04 3.15 2.89 1nshA16 PHE 76 HB3 -0.05 0.11 0.06 -0.04 3.06 3.14 1nshA16 PHE 76 HD2 0.24 -0.03 -0.10 -0.04 7.28 7.35 1nshA16 PHE 76 HE2 0.06 -0.01 -0.12 -0.04 7.38 7.27 1nshA16 PHE 76 HZ -0.98 0.10 -0.09 -0.04 7.32 6.31 1nshA16 LEU 77 H 0.07 0.26 0.06 -0.55 8.37 8.22 1nshA16 LEU 77 HA 0.15 0.04 0.41 -0.75 4.35 4.19 1nshA16 LEU 77 HB2 0.01 -0.01 0.23 -0.04 1.64 1.84 1nshA16 LEU 77 HB3 0.04 0.02 0.02 -0.04 1.64 1.67 1nshA16 LEU 77 HG 0.11 0.04 0.02 -0.04 1.64 1.77 1nshA16 LEU 77 HD13 0.09 0.00 -0.01 -0.04 0.93 0.97 1nshA16 LEU 77 HD23 0.08 -0.00 0.04 -0.04 0.89 0.96 1nshA16 ASN 78 H -0.05 0.90 -0.32 -0.55 8.53 8.51 1nshA16 ASN 78 HA -0.03 0.05 0.46 -0.75 4.76 4.48 1nshA16 ASN 78 HB2 -0.07 -0.02 -0.06 -0.04 2.88 2.69 1nshA16 ASN 78 HB3 -0.11 0.01 -0.11 -0.04 2.79 2.54 1nshA16 ASN 78 HD21 -0.07 0.02 -0.15 -0.04 7.03 6.79 1nshA16 ASN 78 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 1nshA16 LEU 79 H -0.12 0.41 -0.30 -0.55 8.37 7.81 1nshA16 LEU 79 HA -0.25 -0.05 0.44 -0.75 4.35 3.73 1nshA16 LEU 79 HB2 -0.36 0.05 0.45 -0.04 1.64 1.73 1nshA16 LEU 79 HB3 -1.01 -0.04 0.02 -0.04 1.64 0.57 1nshA16 LEU 79 HG -0.55 -0.09 -0.04 -0.04 1.64 0.92 1nshA16 LEU 79 HD13 -0.20 -0.04 -0.02 -0.04 0.93 0.63 1nshA16 LEU 79 HD23 -0.47 -0.05 -0.13 -0.04 0.89 0.20 1nshA16 ILE 80 H -0.03 0.88 0.05 -0.55 8.25 8.60 1nshA16 ILE 80 HA -0.06 0.09 0.54 -0.75 4.18 3.99 1nshA16 ILE 80 HB 0.39 -0.01 0.05 -0.04 1.89 2.29 1nshA16 ILE 80 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 1nshA16 ILE 80 HG13 0.13 0.03 -0.02 -0.04 1.21 1.31 1nshA16 ILE 80 HG23 0.19 0.04 -0.06 -0.04 0.93 1.05 1nshA16 ILE 80 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.60 1nshA16 GLY 81 H 0.03 0.33 -0.17 -0.55 8.43 8.07 1nshA16 GLY 81 HA2 0.02 -0.06 0.39 -0.51 4.01 3.84 1nshA16 GLY 81 HA3 0.02 0.24 0.43 -0.51 4.01 4.19 1nshA16 GLY 82 H -0.03 0.57 -0.25 -0.55 8.43 8.18 1nshA16 GLY 82 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1nshA16 GLY 82 HA3 -0.03 0.15 0.29 -0.51 4.01 3.91 1nshA16 LEU 83 H -0.03 0.32 -0.45 -0.55 8.37 7.66 1nshA16 LEU 83 HA 0.06 0.00 0.38 -0.75 4.35 4.04 1nshA16 LEU 83 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 1nshA16 LEU 83 HB3 0.07 -0.06 0.02 -0.04 1.64 1.63 1nshA16 LEU 83 HG -0.10 0.14 0.41 -0.04 1.64 2.05 1nshA16 LEU 83 HD13 -0.12 -0.05 -0.02 -0.04 0.93 0.70 1nshA16 LEU 83 HD23 -0.08 -0.03 0.02 -0.04 0.89 0.76 1nshA16 ALA 84 H 0.03 0.58 -0.07 -0.55 8.40 8.39 1nshA16 ALA 84 HA 0.28 -0.06 0.41 -0.75 4.34 4.22 1nshA16 ALA 84 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1nshA16 VAL 85 H 0.09 0.48 -0.45 -0.55 8.24 7.81 1nshA16 VAL 85 HA 0.15 -0.02 0.69 -0.75 4.13 4.19 1nshA16 VAL 85 HB 0.12 0.03 -0.02 -0.04 2.12 2.21 1nshA16 VAL 85 HG13 0.25 -0.05 0.01 -0.04 0.97 1.15 1nshA16 VAL 85 HG23 0.07 0.03 0.03 -0.04 0.95 1.05 1nshA16 ALA 86 H 0.11 0.40 -0.20 -0.55 8.40 8.17 1nshA16 ALA 86 HA 0.06 0.12 0.89 -0.75 4.34 4.67 1nshA16 ALA 86 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1nshA16 CYS 87 H 0.15 0.02 -0.23 -0.55 8.50 7.90 1nshA16 CYS 87 HA 0.01 0.07 0.58 -0.75 4.58 4.49 1nshA16 CYS 87 HB2 0.36 0.14 -0.12 -0.04 2.97 3.32 1nshA16 CYS 87 HB3 0.01 -0.09 -0.10 -0.04 2.97 2.75 1nshA16 HIS 88 H 0.30 0.13 0.21 -0.55 8.41 8.50 1nshA16 HIS 88 HA 0.09 0.10 0.74 -0.75 4.63 4.81 1nshA16 HIS 88 HB2 0.27 -0.10 0.17 -0.04 3.26 3.56 1nshA16 HIS 88 HB3 0.11 0.13 0.06 -0.04 3.20 3.47 1nshA16 HIS 88 HD2 0.39 -0.01 -0.01 -0.04 6.97 7.29 1nshA16 HIS 88 HE1 0.06 0.00 0.04 -0.04 7.75 7.80 1nshA16 GLU 89 H -0.07 0.11 0.13 -0.55 8.60 8.22 1nshA16 GLU 89 HA 0.05 -0.02 0.36 -0.75 4.29 3.92 1nshA16 GLU 89 HB2 0.01 -0.02 0.19 -0.04 2.09 2.24 1nshA16 GLU 89 HB3 0.09 0.02 0.18 -0.04 1.99 2.24 1nshA16 GLU 89 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1nshA16 GLU 89 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1nshA16 SER 90 H 0.08 0.05 0.27 -0.55 8.46 8.31 1nshA16 SER 90 HA -0.02 0.14 0.68 -0.75 4.49 4.53 1nshA16 SER 90 HB2 0.11 -0.10 0.16 -0.04 3.95 4.07 1nshA16 SER 90 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1nshA16 PHE 91 H 0.17 0.19 0.30 -0.55 8.34 8.44 1nshA16 PHE 91 HA 0.02 0.25 0.91 -0.75 4.62 5.04 1nshA16 PHE 91 HB2 0.03 -0.00 0.11 -0.04 3.15 3.25 1nshA16 PHE 91 HB3 0.02 0.07 -0.04 -0.04 3.06 3.07 1nshA16 PHE 91 HD2 0.02 -0.03 0.01 -0.04 7.28 7.23 1nshA16 PHE 91 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1nshA16 PHE 91 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26 1nshA16 VAL 92 H 0.16 0.15 0.20 -0.55 8.24 8.20 1nshA16 VAL 92 HA 0.08 0.12 0.31 -0.75 4.13 3.88 1nshA16 VAL 92 HB 0.03 0.01 -0.12 -0.04 2.12 2.00 1nshA16 VAL 92 HG13 0.06 0.12 -0.16 -0.04 0.97 0.94 1nshA16 VAL 92 HG23 0.07 -0.08 -0.22 -0.04 0.95 0.67 1nshA16 LYS 93 H 0.07 -0.03 -0.75 -0.55 8.42 7.16 1nshA16 LYS 93 HA 0.03 0.16 0.57 -0.75 4.32 4.33 1nshA16 LYS 93 HB2 0.02 -0.11 -0.05 -0.04 1.87 1.69 1nshA16 LYS 93 HB3 0.02 0.05 0.09 -0.04 1.79 1.91 1nshA16 LYS 93 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 1nshA16 LYS 93 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1nshA16 LYS 93 HD2 0.02 0.07 -0.09 -0.04 1.69 1.65 1nshA16 LYS 93 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1nshA16 LYS 93 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1nshA16 LYS 93 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1nshA16 ALA 94 H 0.07 0.23 -0.56 -0.55 8.40 7.60 1nshA16 ALA 94 HA 0.05 0.08 0.62 -0.75 4.34 4.34 1nshA16 ALA 94 HB3 0.15 0.03 -0.05 -0.04 1.41 1.50 1nshA16 ALA 95 H 0.08 0.23 -0.01 -0.55 8.40 8.16 1nshA16 ALA 95 HA 0.03 0.15 0.86 -0.75 4.34 4.63 1nshA16 ALA 95 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 1nshA16 PRO 96 HA 0.01 0.08 0.44 -0.51 4.44 4.46 1nshA16 PRO 96 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 1nshA16 PRO 96 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1nshA16 PRO 96 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 1nshA16 PRO 96 HG3 0.02 0.18 0.12 -0.04 2.03 2.31 1nshA16 PRO 96 HD2 0.02 0.10 0.04 -0.04 3.68 3.80 1nshA16 PRO 96 HD3 0.03 -0.04 -0.41 -0.04 3.65 3.20 1nshA16 PRO 97 HA -0.00 0.09 0.51 -0.51 4.44 4.53 1nshA16 PRO 97 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 1nshA16 PRO 97 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1nshA16 PRO 97 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 1nshA16 PRO 97 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1nshA16 PRO 97 HD2 0.01 0.01 -0.06 -0.04 3.68 3.59 1nshA16 PRO 97 HD3 0.01 0.11 0.12 -0.04 3.65 3.85 1nshA16 GLN 98 H 0.00 0.01 -0.19 -0.55 8.47 7.75 1nshA16 GLN 98 HA -0.00 0.00 0.37 -0.75 4.36 3.98 1nshA16 GLN 98 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1nshA16 GLN 98 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.90 1nshA16 GLN 98 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 1nshA16 GLN 98 HG3 0.00 -0.00 0.02 -0.04 2.39 2.37 1nshA16 GLN 98 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1nshA16 GLN 98 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1nshA16 LYS 99 H -0.01 0.11 0.05 -0.55 8.42 8.01 1nshA16 LYS 99 HA -0.03 0.07 0.54 -0.75 4.32 4.16 1nshA16 LYS 99 HB2 -0.03 -0.08 0.01 -0.04 1.87 1.73 1nshA16 LYS 99 HB3 -0.02 0.22 -0.10 -0.04 1.79 1.85 1nshA16 LYS 99 HG2 -0.02 0.22 -0.06 -0.04 1.46 1.57 1nshA16 LYS 99 HG3 -0.02 -0.08 0.19 -0.04 1.46 1.52 1nshA16 LYS 99 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1nshA16 LYS 99 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1nshA16 LYS 99 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 1nshA16 LYS 99 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1nshA16 ARG 100 H -0.02 0.20 -0.08 -0.55 8.46 8.01 1nshA16 ARG 100 HA -0.01 0.07 0.52 -0.75 4.34 4.16 1nshA16 ARG 100 HB2 0.08 0.01 0.03 -0.04 1.90 1.98 1nshA16 ARG 100 HB3 0.02 0.16 0.01 -0.04 1.80 1.95 1nshA16 ARG 100 HG2 0.01 0.01 -0.12 -0.04 1.67 1.54 1nshA16 ARG 100 HG3 0.01 -0.07 -0.06 -0.04 1.67 1.51 1nshA16 ARG 100 HD2 0.02 0.01 0.08 -0.04 3.22 3.29 1nshA16 ARG 100 HD3 0.06 0.02 -0.00 -0.04 3.22 3.25 1nshA16 PHE 101 H -0.10 0.18 -0.01 -0.55 8.34 7.86 1nshA16 PHE 101 HA -0.05 0.06 0.18 -0.75 4.62 4.06 1nshA16 PHE 101 HB2 -0.04 0.06 -0.50 -0.04 3.15 2.63 1nshA16 PHE 101 HB3 -0.05 0.03 0.11 -0.04 3.06 3.11 1nshA16 PHE 101 HD2 -0.03 0.00 -0.05 -0.04 7.28 7.16 1nshA16 PHE 101 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.30 1nshA16 PHE 101 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25