============================================================================= 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 -6.373 -9.314 -1.390 -99.200 -91.000 TYR 20 0.840 -15.307 -6.582 1.486 -99.200 -91.000 HIS 26 0.900 -8.329 -21.739 -6.600 -99.200 -91.000 PHE 35 1.000 -9.995 -2.648 -2.716 -99.200 -91.000 PHE 38 1.000 -11.937 -1.949 3.480 -99.200 -91.000 PHE 46 1.000 -9.328 8.117 4.076 -99.200 -91.000 PHE 73 1.000 0.665 -8.732 -5.503 -99.200 -91.000 PHE 76 1.000 -7.716 -3.376 0.461 -99.200 -91.000 HIS 88 0.900 -4.094 9.917 6.259 -99.200 -91.000 PHE 91 1.000 0.941 13.357 -6.196 -99.200 -91.000 PHE 101 1.000 -15.679 15.416 -15.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nshA12 SER 1 HA 0.00 -0.01 0.16 -0.75 4.49 3.89 1nshA12 SER 1 HB2 0.00 0.04 -0.02 -0.04 3.95 3.92 1nshA12 SER 1 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1nshA12 ARG 2 H 0.00 0.06 0.06 -0.55 8.46 8.03 1nshA12 ARG 2 HA 0.00 0.14 0.73 -0.75 4.34 4.46 1nshA12 ARG 2 HB2 0.00 -0.05 0.14 -0.04 1.90 1.95 1nshA12 ARG 2 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.75 1nshA12 ARG 2 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 1nshA12 ARG 2 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1nshA12 ARG 2 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1nshA12 ARG 2 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1nshA12 PRO 3 HA -0.00 0.09 0.37 -0.51 4.44 4.38 1nshA12 PRO 3 HB2 0.00 -0.09 0.14 -0.04 2.28 2.29 1nshA12 PRO 3 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1nshA12 PRO 3 HG2 0.00 0.06 0.05 -0.04 2.03 2.09 1nshA12 PRO 3 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1nshA12 PRO 3 HD2 0.00 0.21 0.03 -0.04 3.68 3.88 1nshA12 PRO 3 HD3 0.00 0.02 0.22 -0.04 3.65 3.85 1nshA12 THR 4 H 0.00 0.17 0.10 -0.55 8.28 8.01 1nshA12 THR 4 HA 0.00 0.19 0.39 -0.75 4.39 4.22 1nshA12 THR 4 HB 0.00 0.34 0.14 -0.04 4.32 4.76 1nshA12 THR 4 HG23 -0.00 -0.07 -0.18 -0.04 1.22 0.93 1nshA12 GLU 5 H 0.00 0.29 0.13 -0.55 8.60 8.47 1nshA12 GLU 5 HA 0.01 0.12 0.37 -0.75 4.29 4.03 1nshA12 GLU 5 HB2 0.00 0.05 0.18 -0.04 2.09 2.29 1nshA12 GLU 5 HB3 0.00 0.02 0.04 -0.04 1.99 2.02 1nshA12 GLU 5 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1nshA12 GLU 5 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1nshA12 THR 6 H 0.00 0.13 -0.21 -0.55 8.28 7.65 1nshA12 THR 6 HA 0.00 0.11 0.46 -0.75 4.39 4.20 1nshA12 THR 6 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 1nshA12 THR 6 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1nshA12 GLU 7 H 0.00 0.08 -0.27 -0.55 8.60 7.86 1nshA12 GLU 7 HA -0.00 0.02 0.35 -0.75 4.29 3.91 1nshA12 GLU 7 HB2 0.00 0.01 0.22 -0.04 2.09 2.28 1nshA12 GLU 7 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 1nshA12 GLU 7 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 1nshA12 GLU 7 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1nshA12 ARG 8 H 0.00 0.39 -0.43 -0.55 8.46 7.87 1nshA12 ARG 8 HA 0.00 0.07 0.56 -0.75 4.34 4.22 1nshA12 ARG 8 HB2 0.01 0.01 0.09 -0.04 1.90 1.96 1nshA12 ARG 8 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 1nshA12 ARG 8 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1nshA12 ARG 8 HG3 0.01 -0.02 0.06 -0.04 1.67 1.67 1nshA12 ARG 8 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1nshA12 ARG 8 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1nshA12 CYS 9 H 0.01 0.33 -0.03 -0.55 8.50 8.27 1nshA12 CYS 9 HA 0.02 0.06 0.48 -0.75 4.58 4.37 1nshA12 CYS 9 HB2 0.01 -0.01 0.11 -0.04 2.97 3.03 1nshA12 CYS 9 HB3 0.01 0.06 0.18 -0.04 2.97 3.17 1nshA12 ILE 10 H 0.00 0.63 -0.08 -0.55 8.25 8.26 1nshA12 ILE 10 HA 0.00 0.05 0.48 -0.75 4.18 3.96 1nshA12 ILE 10 HB -0.00 0.04 0.11 -0.04 1.89 2.00 1nshA12 ILE 10 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 1nshA12 ILE 10 HG13 0.00 -0.04 0.00 -0.04 1.21 1.13 1nshA12 ILE 10 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1nshA12 ILE 10 HD13 0.00 -0.04 -0.19 -0.04 0.88 0.61 1nshA12 GLU 11 H -0.00 0.44 -0.05 -0.55 8.60 8.45 1nshA12 GLU 11 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 1nshA12 GLU 11 HB2 -0.00 0.29 0.24 -0.04 2.09 2.58 1nshA12 GLU 11 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1nshA12 GLU 11 HG2 -0.01 -0.05 0.10 -0.04 2.34 2.34 1nshA12 GLU 11 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 1nshA12 SER 12 H -0.00 0.28 -0.74 -0.55 8.46 7.46 1nshA12 SER 12 HA -0.01 0.07 0.54 -0.75 4.49 4.34 1nshA12 SER 12 HB2 0.02 0.08 0.16 -0.04 3.95 4.17 1nshA12 SER 12 HB3 0.02 -0.04 0.04 -0.04 3.93 3.91 1nshA12 LEU 13 H -0.01 0.48 0.09 -0.55 8.37 8.38 1nshA12 LEU 13 HA -0.09 0.03 0.41 -0.75 4.35 3.94 1nshA12 LEU 13 HB2 -0.00 0.15 0.24 -0.04 1.64 1.99 1nshA12 LEU 13 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 1nshA12 LEU 13 HG 0.05 0.00 0.06 -0.04 1.64 1.71 1nshA12 LEU 13 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1nshA12 LEU 13 HD23 0.05 -0.01 0.07 -0.04 0.89 0.96 1nshA12 ILE 14 H -0.04 0.49 -0.36 -0.55 8.25 7.79 1nshA12 ILE 14 HA -0.06 0.03 0.48 -0.75 4.18 3.88 1nshA12 ILE 14 HB -0.02 0.12 -0.01 -0.04 1.89 1.94 1nshA12 ILE 14 HG12 -0.02 -0.07 -0.03 -0.04 1.49 1.33 1nshA12 ILE 14 HG13 -0.02 0.28 0.06 -0.04 1.21 1.50 1nshA12 ILE 14 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 1nshA12 ILE 14 HD13 -0.01 -0.06 -0.32 -0.04 0.88 0.45 1nshA12 ALA 15 H -0.05 0.37 -0.27 -0.55 8.40 7.90 1nshA12 ALA 15 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1nshA12 ALA 15 HB3 -0.02 0.11 0.15 -0.04 1.41 1.61 1nshA12 VAL 16 H -0.20 0.53 -0.11 -0.55 8.24 7.91 1nshA12 VAL 16 HA -0.12 0.05 0.35 -0.75 4.13 3.65 1nshA12 VAL 16 HB -0.53 -0.03 0.03 -0.04 2.12 1.54 1nshA12 VAL 16 HG13 -0.02 0.09 0.01 -0.04 0.97 1.00 1nshA12 VAL 16 HG23 -1.50 0.07 -0.00 -0.04 0.95 -0.52 1nshA12 PHE 17 H -0.47 0.24 -0.57 -0.55 8.34 6.99 1nshA12 PHE 17 HA -0.10 0.04 0.54 -0.75 4.62 4.36 1nshA12 PHE 17 HB2 -0.19 -0.07 0.11 -0.04 3.15 2.96 1nshA12 PHE 17 HB3 -0.21 0.19 0.19 -0.04 3.06 3.19 1nshA12 PHE 17 HD2 0.23 -0.01 -0.05 -0.04 7.28 7.41 1nshA12 PHE 17 HE2 0.12 -0.15 -0.18 -0.04 7.38 7.12 1nshA12 PHE 17 HZ 0.11 0.10 -0.55 -0.04 7.32 6.93 1nshA12 GLN 18 H 0.19 0.57 0.11 -0.55 8.47 8.80 1nshA12 GLN 18 HA -0.03 -0.02 0.31 -0.75 4.36 3.86 1nshA12 GLN 18 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 1nshA12 GLN 18 HB3 0.05 -0.04 0.07 -0.04 2.02 2.06 1nshA12 GLN 18 HG2 0.22 0.37 0.28 -0.04 2.40 3.23 1nshA12 GLN 18 HG3 0.06 -0.09 -0.12 -0.04 2.39 2.20 1nshA12 GLN 18 HE21 0.32 0.04 0.05 -0.04 6.97 7.34 1nshA12 GLN 18 HE22 0.16 -0.05 -0.01 -0.04 7.69 7.75 1nshA12 LYS 19 H -0.08 0.57 -0.60 -0.55 8.42 7.76 1nshA12 LYS 19 HA -0.06 -0.02 0.34 -0.75 4.32 3.83 1nshA12 LYS 19 HB2 -0.03 0.10 0.05 -0.04 1.87 1.94 1nshA12 LYS 19 HB3 -0.03 0.05 0.07 -0.04 1.79 1.84 1nshA12 LYS 19 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1nshA12 LYS 19 HG3 -0.13 0.02 -0.11 -0.04 1.46 1.20 1nshA12 LYS 19 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1nshA12 LYS 19 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1nshA12 LYS 19 HE2 -0.09 0.07 0.01 -0.04 2.99 2.95 1nshA12 LYS 19 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1nshA12 TYR 20 H -0.03 0.24 -0.08 -0.55 8.29 7.87 1nshA12 TYR 20 HA -0.04 0.10 0.59 -0.75 4.56 4.46 1nshA12 TYR 20 HB2 -0.12 0.05 0.19 -0.04 3.06 3.14 1nshA12 TYR 20 HB3 -0.13 -0.12 -0.05 -0.04 2.98 2.64 1nshA12 TYR 20 HD2 0.08 0.03 0.08 -0.04 7.15 7.30 1nshA12 TYR 20 HE2 0.15 -0.10 0.03 -0.04 6.85 6.89 1nshA12 ALA 21 H -0.32 0.61 0.10 -0.55 8.40 8.26 1nshA12 ALA 21 HA -0.24 -0.07 0.48 -0.75 4.34 3.75 1nshA12 ALA 21 HB3 -1.27 -0.07 -0.33 -0.04 1.41 -0.30 1nshA12 GLY 22 H -0.16 0.17 -0.16 -0.55 8.43 7.74 1nshA12 GLY 22 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 1nshA12 GLY 22 HA3 -0.03 -0.07 0.35 -0.51 4.01 3.76 1nshA12 LYS 23 H -0.01 -0.09 0.08 -0.55 8.42 7.85 1nshA12 LYS 23 HA -0.00 -0.20 0.43 -0.75 4.32 3.79 1nshA12 LYS 23 HB2 -0.02 0.00 -0.25 -0.04 1.87 1.56 1nshA12 LYS 23 HB3 -0.01 0.19 0.24 -0.04 1.79 2.17 1nshA12 LYS 23 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 1nshA12 LYS 23 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1nshA12 LYS 23 HD2 0.00 0.01 -0.12 -0.04 1.69 1.54 1nshA12 LYS 23 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 1nshA12 LYS 23 HE2 -0.03 0.17 0.02 -0.04 2.99 3.12 1nshA12 LYS 23 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1nshA12 ASP 24 H 0.01 -0.07 0.09 -0.55 8.40 7.88 1nshA12 ASP 24 HA 0.02 -0.10 0.39 -0.75 4.63 4.18 1nshA12 ASP 24 HB2 0.02 0.31 -0.21 -0.04 2.71 2.79 1nshA12 ASP 24 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 1nshA12 GLY 25 H 0.04 -0.05 0.10 -0.55 8.43 7.96 1nshA12 GLY 25 HA2 0.06 -0.11 0.39 -0.51 4.01 3.84 1nshA12 GLY 25 HA3 0.04 0.35 0.65 -0.51 4.01 4.54 1nshA12 HIS 26 H 0.14 0.07 0.16 -0.55 8.41 8.23 1nshA12 HIS 26 HA 0.03 0.15 0.78 -0.75 4.63 4.83 1nshA12 HIS 26 HB2 0.02 -0.02 0.04 -0.04 3.26 3.27 1nshA12 HIS 26 HB3 0.03 0.01 0.04 -0.04 3.20 3.24 1nshA12 HIS 26 HD2 0.02 0.03 0.02 -0.04 6.97 6.99 1nshA12 HIS 26 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 1nshA12 SER 27 H -0.93 0.04 0.08 -0.55 8.46 7.11 1nshA12 SER 27 HA -0.14 -0.04 0.35 -0.75 4.49 3.91 1nshA12 SER 27 HB2 0.14 0.18 -0.42 -0.04 3.95 3.81 1nshA12 SER 27 HB3 0.09 -0.03 -0.09 -0.04 3.93 3.87 1nshA12 VAL 28 H 0.04 0.07 0.02 -0.55 8.24 7.82 1nshA12 VAL 28 HA 0.13 0.27 0.48 -0.75 4.13 4.25 1nshA12 VAL 28 HB 0.20 0.01 0.11 -0.04 2.12 2.39 1nshA12 VAL 28 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.92 1nshA12 VAL 28 HG23 0.08 -0.02 0.07 -0.04 0.95 1.05 1nshA12 THR 29 H 0.14 0.70 -0.37 -0.55 8.28 8.21 1nshA12 THR 29 HA 0.49 0.02 0.63 -0.75 4.39 4.78 1nshA12 THR 29 HB 0.16 -0.25 -0.14 -0.04 4.32 4.04 1nshA12 THR 29 HG23 0.14 0.03 -0.38 -0.04 1.22 0.97 1nshA12 LEU 30 H 0.23 -0.13 -0.04 -0.55 8.37 7.88 1nshA12 LEU 30 HA -0.05 0.48 0.81 -0.75 4.35 4.84 1nshA12 LEU 30 HB2 0.06 -0.02 -0.11 -0.04 1.64 1.53 1nshA12 LEU 30 HB3 0.19 -0.15 0.13 -0.04 1.64 1.77 1nshA12 LEU 30 HG -0.36 0.15 -0.04 -0.04 1.64 1.35 1nshA12 LEU 30 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1nshA12 LEU 30 HD23 -0.06 0.07 -0.14 -0.04 0.89 0.72 1nshA12 SER 31 H 0.06 0.26 0.11 -0.55 8.46 8.34 1nshA12 SER 31 HA 0.03 0.08 0.60 -0.75 4.49 4.45 1nshA12 SER 31 HB2 0.01 0.09 0.18 -0.04 3.95 4.18 1nshA12 SER 31 HB3 0.01 0.24 -0.32 -0.04 3.93 3.82 1nshA12 LYS 32 H 0.00 0.28 0.13 -0.55 8.42 8.28 1nshA12 LYS 32 HA -0.04 0.10 0.37 -0.75 4.32 3.99 1nshA12 LYS 32 HB2 -0.04 0.07 0.02 -0.04 1.87 1.88 1nshA12 LYS 32 HB3 -0.05 0.10 0.11 -0.04 1.79 1.91 1nshA12 LYS 32 HG2 -0.01 0.04 0.11 -0.04 1.46 1.55 1nshA12 LYS 32 HG3 -0.01 -0.17 0.08 -0.04 1.46 1.31 1nshA12 LYS 32 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.64 1nshA12 LYS 32 HD3 -0.02 0.07 0.02 -0.04 1.68 1.71 1nshA12 LYS 32 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1nshA12 LYS 32 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1nshA12 THR 33 H -0.01 0.09 -0.29 -0.55 8.28 7.51 1nshA12 THR 33 HA -0.01 0.16 0.55 -0.75 4.39 4.34 1nshA12 THR 33 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 1nshA12 THR 33 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 1nshA12 GLU 34 H -0.08 0.09 -0.05 -0.55 8.60 8.01 1nshA12 GLU 34 HA -0.35 0.09 0.37 -0.75 4.29 3.65 1nshA12 GLU 34 HB2 -0.20 -0.05 0.09 -0.04 2.09 1.89 1nshA12 GLU 34 HB3 -0.67 0.09 0.05 -0.04 1.99 1.42 1nshA12 GLU 34 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.29 1nshA12 GLU 34 HG3 -0.04 -0.09 0.04 -0.04 2.34 2.22 1nshA12 PHE 35 H -0.05 0.35 -0.61 -0.55 8.34 7.49 1nshA12 PHE 35 HA -0.27 0.09 0.54 -0.75 4.62 4.23 1nshA12 PHE 35 HB2 -0.17 0.04 0.01 -0.04 3.15 2.98 1nshA12 PHE 35 HB3 -0.16 0.13 0.03 -0.04 3.06 3.02 1nshA12 PHE 35 HD2 -0.17 -0.05 -0.13 -0.04 7.28 6.89 1nshA12 PHE 35 HE2 -0.39 -0.04 -0.08 -0.04 7.38 6.83 1nshA12 PHE 35 HZ -1.62 -0.03 0.10 -0.04 7.32 5.73 1nshA12 LEU 36 H 0.05 0.45 -0.01 -0.55 8.37 8.31 1nshA12 LEU 36 HA 0.11 0.03 0.48 -0.75 4.35 4.21 1nshA12 LEU 36 HB2 0.02 -0.05 0.14 -0.04 1.64 1.72 1nshA12 LEU 36 HB3 0.01 0.28 0.29 -0.04 1.64 2.18 1nshA12 LEU 36 HG 0.01 0.17 -0.06 -0.04 1.64 1.71 1nshA12 LEU 36 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1nshA12 LEU 36 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1nshA12 SER 37 H -0.05 0.44 -0.46 -0.55 8.46 7.84 1nshA12 SER 37 HA 0.04 0.09 0.56 -0.75 4.49 4.43 1nshA12 SER 37 HB2 -0.09 0.09 0.09 -0.04 3.95 3.99 1nshA12 SER 37 HB3 0.13 -0.01 -0.02 -0.04 3.93 3.98 1nshA12 PHE 38 H 0.08 0.30 -0.36 -0.55 8.34 7.80 1nshA12 PHE 38 HA 0.24 0.01 0.48 -0.75 4.62 4.60 1nshA12 PHE 38 HB2 0.12 0.13 0.21 -0.04 3.15 3.56 1nshA12 PHE 38 HB3 -0.16 0.21 0.17 -0.04 3.06 3.24 1nshA12 PHE 38 HD2 0.19 0.05 -0.12 -0.04 7.28 7.36 1nshA12 PHE 38 HE2 0.15 0.03 -0.03 -0.04 7.38 7.49 1nshA12 PHE 38 HZ 0.15 0.01 -0.01 -0.04 7.32 7.43 1nshA12 MET 39 H 0.18 0.28 -0.52 -0.55 8.47 7.87 1nshA12 MET 39 HA 0.19 0.02 0.37 -0.75 4.52 4.35 1nshA12 MET 39 HB2 0.17 0.05 0.08 -0.04 2.15 2.41 1nshA12 MET 39 HB3 0.10 0.11 -0.02 -0.04 2.03 2.18 1nshA12 MET 39 HG2 0.11 -0.04 -0.03 -0.04 2.63 2.63 1nshA12 MET 39 HG3 0.16 0.10 0.02 -0.04 2.56 2.80 1nshA12 MET 39 HE3 0.35 -0.02 -0.08 -0.04 2.10 2.30 1nshA12 ASN 40 H 0.05 0.25 -0.25 -0.55 8.53 8.04 1nshA12 ASN 40 HA 0.01 0.14 0.44 -0.75 4.76 4.60 1nshA12 ASN 40 HB2 0.01 -0.01 0.00 -0.04 2.88 2.84 1nshA12 ASN 40 HB3 0.02 0.03 0.11 -0.04 2.79 2.90 1nshA12 ASN 40 HD21 0.04 -0.06 0.09 -0.04 7.03 7.06 1nshA12 ASN 40 HD22 0.04 0.05 0.14 -0.04 7.74 7.92 1nshA12 THR 41 H -0.04 0.10 -0.62 -0.55 8.28 7.16 1nshA12 THR 41 HA -0.07 0.20 0.85 -0.75 4.39 4.62 1nshA12 THR 41 HB -0.10 -0.00 0.00 -0.04 4.32 4.18 1nshA12 THR 41 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 1nshA12 GLU 42 H -0.45 0.19 0.17 -0.55 8.60 7.96 1nshA12 GLU 42 HA -0.29 0.07 0.49 -0.75 4.29 3.80 1nshA12 GLU 42 HB2 -2.77 0.11 0.18 -0.04 2.09 -0.44 1nshA12 GLU 42 HB3 -0.71 -0.03 0.08 -0.04 1.99 1.29 1nshA12 GLU 42 HG2 -0.39 -0.04 0.05 -0.04 2.34 1.92 1nshA12 GLU 42 HG3 -0.85 0.02 0.10 -0.04 2.34 1.57 1nshA12 LEU 43 H -0.23 0.50 -0.08 -0.55 8.37 8.01 1nshA12 LEU 43 HA -0.03 0.16 0.89 -0.75 4.35 4.61 1nshA12 LEU 43 HB2 0.27 0.03 0.06 -0.04 1.64 1.96 1nshA12 LEU 43 HB3 0.33 -0.08 0.21 -0.04 1.64 2.06 1nshA12 LEU 43 HG 0.47 0.01 -0.24 -0.04 1.64 1.83 1nshA12 LEU 43 HD13 0.50 -0.01 -0.05 -0.04 0.93 1.33 1nshA12 LEU 43 HD23 0.37 -0.01 0.01 -0.04 0.89 1.22 1nshA12 ALA 44 H -0.09 0.31 -0.51 -0.55 8.40 7.57 1nshA12 ALA 44 HA 0.00 0.26 0.45 -0.75 4.34 4.29 1nshA12 ALA 44 HB3 -0.05 0.04 -0.12 -0.04 1.41 1.25 1nshA12 ALA 45 H -0.16 0.16 -0.24 -0.55 8.40 7.62 1nshA12 ALA 45 HA -0.11 0.08 0.36 -0.75 4.34 3.91 1nshA12 ALA 45 HB3 -0.34 0.03 0.02 -0.04 1.41 1.08 1nshA12 PHE 46 H -0.06 0.19 -0.66 -0.55 8.34 7.26 1nshA12 PHE 46 HA 0.01 0.17 0.72 -0.75 4.62 4.76 1nshA12 PHE 46 HB2 0.06 0.15 0.03 -0.04 3.15 3.35 1nshA12 PHE 46 HB3 0.05 -0.02 -0.01 -0.04 3.06 3.03 1nshA12 PHE 46 HD2 0.05 0.05 -0.05 -0.04 7.28 7.29 1nshA12 PHE 46 HE2 0.00 0.03 -0.10 -0.04 7.38 7.27 1nshA12 PHE 46 HZ 0.08 0.00 -0.07 -0.04 7.32 7.29 1nshA12 THR 47 H 0.11 0.25 -0.21 -0.55 8.28 7.88 1nshA12 THR 47 HA 0.08 0.07 0.85 -0.75 4.39 4.63 1nshA12 THR 47 HB 0.10 -0.06 -0.06 -0.04 4.32 4.26 1nshA12 THR 47 HG23 0.08 0.08 -0.11 -0.04 1.22 1.23 1nshA12 LYS 48 H 0.04 0.08 -0.28 -0.55 8.42 7.70 1nshA12 LYS 48 HA 0.00 0.17 0.73 -0.75 4.32 4.47 1nshA12 LYS 48 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1nshA12 LYS 48 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1nshA12 LYS 48 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1nshA12 LYS 48 HG3 -0.02 0.03 -0.11 -0.04 1.46 1.32 1nshA12 LYS 48 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.43 1nshA12 LYS 48 HD3 -0.04 -0.01 -0.08 -0.04 1.68 1.51 1nshA12 LYS 48 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1nshA12 LYS 48 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1nshA12 ASN 49 H 0.01 0.13 0.06 -0.55 8.53 8.19 1nshA12 ASN 49 HA 0.00 0.22 0.60 -0.75 4.76 4.83 1nshA12 ASN 49 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 1nshA12 ASN 49 HB3 0.00 0.05 0.12 -0.04 2.79 2.93 1nshA12 ASN 49 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 1nshA12 ASN 49 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.69 1nshA12 GLN 50 H 0.02 0.03 -0.74 -0.55 8.47 7.24 1nshA12 GLN 50 HA 0.02 0.00 0.13 -0.75 4.36 3.76 1nshA12 GLN 50 HB2 0.00 0.05 -0.52 -0.04 2.15 1.64 1nshA12 GLN 50 HB3 -0.00 0.05 0.16 -0.04 2.02 2.18 1nshA12 GLN 50 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 1nshA12 GLN 50 HG3 0.00 0.01 -0.03 -0.04 2.39 2.32 1nshA12 GLN 50 HE21 0.03 0.04 -0.03 -0.04 6.97 6.96 1nshA12 GLN 50 HE22 0.02 -0.04 -0.11 -0.04 7.69 7.52 1nshA12 LYS 51 H 0.03 -0.02 -0.29 -0.55 8.42 7.59 1nshA12 LYS 51 HA 0.01 0.12 0.31 -0.75 4.32 4.00 1nshA12 LYS 51 HB2 0.03 -0.08 0.07 -0.04 1.87 1.85 1nshA12 LYS 51 HB3 0.03 0.06 -0.03 -0.04 1.79 1.82 1nshA12 LYS 51 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 1nshA12 LYS 51 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1nshA12 LYS 51 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1nshA12 LYS 51 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1nshA12 LYS 51 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1nshA12 LYS 51 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 1nshA12 ASP 52 H 0.03 0.05 -0.29 -0.55 8.40 7.64 1nshA12 ASP 52 HA 0.01 0.29 0.92 -0.75 4.63 5.09 1nshA12 ASP 52 HB2 0.03 0.02 0.15 -0.04 2.71 2.86 1nshA12 ASP 52 HB3 0.01 -0.11 0.11 -0.04 2.70 2.67 1nshA12 PRO 53 HA 0.01 0.04 0.43 -0.51 4.44 4.41 1nshA12 PRO 53 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 1nshA12 PRO 53 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1nshA12 PRO 53 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1nshA12 PRO 53 HG3 -0.02 0.15 0.03 -0.04 2.03 2.16 1nshA12 PRO 53 HD2 0.00 0.09 0.15 -0.04 3.68 3.87 1nshA12 PRO 53 HD3 -0.00 0.38 -0.01 -0.04 3.65 3.98 1nshA12 GLY 54 H 0.01 0.12 -0.65 -0.55 8.43 7.36 1nshA12 GLY 54 HA2 0.00 0.16 0.72 -0.51 4.01 4.38 1nshA12 GLY 54 HA3 -0.00 0.11 0.26 -0.51 4.01 3.86 1nshA12 VAL 55 H 0.00 0.30 -0.20 -0.55 8.24 7.80 1nshA12 VAL 55 HA -0.04 0.20 0.61 -0.75 4.13 4.15 1nshA12 VAL 55 HB 0.02 -0.08 0.16 -0.04 2.12 2.18 1nshA12 VAL 55 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1nshA12 VAL 55 HG23 -0.01 0.04 0.09 -0.04 0.95 1.02 1nshA12 LEU 56 H 0.02 0.19 0.05 -0.55 8.37 8.08 1nshA12 LEU 56 HA 0.02 0.15 0.50 -0.75 4.35 4.26 1nshA12 LEU 56 HB2 0.06 0.06 0.05 -0.04 1.64 1.78 1nshA12 LEU 56 HB3 0.03 0.00 0.15 -0.04 1.64 1.78 1nshA12 LEU 56 HG 0.01 -0.00 -0.39 -0.04 1.64 1.21 1nshA12 LEU 56 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 1nshA12 LEU 56 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 1nshA12 ASP 57 H 0.00 0.18 -0.07 -0.55 8.40 7.96 1nshA12 ASP 57 HA -0.01 0.03 0.34 -0.75 4.63 4.23 1nshA12 ASP 57 HB2 0.01 0.06 0.18 -0.04 2.71 2.92 1nshA12 ASP 57 HB3 0.00 0.11 0.03 -0.04 2.70 2.80 1nshA12 ARG 58 H -0.03 0.10 -0.82 -0.55 8.46 7.16 1nshA12 ARG 58 HA -0.05 0.02 0.36 -0.75 4.34 3.92 1nshA12 ARG 58 HB2 -0.04 0.20 0.07 -0.04 1.90 2.09 1nshA12 ARG 58 HB3 -0.06 0.15 -0.04 -0.04 1.80 1.81 1nshA12 ARG 58 HG2 -0.07 -0.10 0.05 -0.04 1.67 1.51 1nshA12 ARG 58 HG3 -0.08 0.05 0.02 -0.04 1.67 1.61 1nshA12 ARG 58 HD2 -0.08 0.07 -0.19 -0.04 3.22 2.99 1nshA12 ARG 58 HD3 -0.08 -0.09 -0.43 -0.04 3.22 2.58 1nshA12 MET 59 H -0.06 0.33 -0.32 -0.55 8.47 7.87 1nshA12 MET 59 HA -0.12 0.09 0.33 -0.75 4.52 4.07 1nshA12 MET 59 HB2 -0.20 -0.10 0.17 -0.04 2.15 1.97 1nshA12 MET 59 HB3 -0.09 0.17 0.20 -0.04 2.03 2.27 1nshA12 MET 59 HG2 -0.11 0.23 0.15 -0.04 2.63 2.86 1nshA12 MET 59 HG3 -0.26 -0.02 -0.29 -0.04 2.56 1.94 1nshA12 MET 59 HE3 0.02 0.02 -0.24 -0.04 2.10 1.85 1nshA12 MET 60 H -0.10 0.40 -0.09 -0.55 8.47 8.13 1nshA12 MET 60 HA -0.15 0.02 0.43 -0.75 4.52 4.06 1nshA12 MET 60 HB2 -0.06 0.07 0.06 -0.04 2.15 2.19 1nshA12 MET 60 HB3 -0.07 -0.03 0.03 -0.04 2.03 1.93 1nshA12 MET 60 HG2 -0.14 -0.03 0.00 -0.04 2.63 2.42 1nshA12 MET 60 HG3 -0.05 0.01 0.00 -0.04 2.56 2.48 1nshA12 MET 60 HE3 -0.17 -0.02 0.03 -0.04 2.10 1.89 1nshA12 LYS 61 H -0.07 0.37 -0.40 -0.55 8.42 7.77 1nshA12 LYS 61 HA -0.05 0.05 0.57 -0.75 4.32 4.14 1nshA12 LYS 61 HB2 -0.04 0.08 0.22 -0.04 1.87 2.09 1nshA12 LYS 61 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 1nshA12 LYS 61 HG2 -0.03 0.07 0.06 -0.04 1.46 1.53 1nshA12 LYS 61 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1nshA12 LYS 61 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.63 1nshA12 LYS 61 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.56 1nshA12 LYS 61 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1nshA12 LYS 61 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1nshA12 LYS 62 H -0.07 0.78 0.09 -0.55 8.42 8.67 1nshA12 LYS 62 HA -0.06 0.03 0.52 -0.75 4.32 4.05 1nshA12 LYS 62 HB2 -0.08 0.25 0.09 -0.04 1.87 2.09 1nshA12 LYS 62 HB3 -0.07 -0.07 0.12 -0.04 1.79 1.73 1nshA12 LYS 62 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 1nshA12 LYS 62 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 1nshA12 LYS 62 HD2 -0.05 -0.12 -0.13 -0.04 1.69 1.35 1nshA12 LYS 62 HD3 -0.06 0.15 0.18 -0.04 1.68 1.91 1nshA12 LYS 62 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 1nshA12 LYS 62 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1nshA12 LEU 63 H -0.09 0.09 -1.01 -0.55 8.37 6.81 1nshA12 LEU 63 HA -0.14 -0.01 0.29 -0.75 4.35 3.74 1nshA12 LEU 63 HB2 -0.16 -0.17 0.02 -0.04 1.64 1.29 1nshA12 LEU 63 HB3 -0.14 0.13 0.15 -0.04 1.64 1.74 1nshA12 LEU 63 HG -0.08 -0.11 -0.46 -0.04 1.64 0.96 1nshA12 LEU 63 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 1nshA12 LEU 63 HD23 -0.07 -0.04 -0.09 -0.04 0.89 0.66 1nshA12 ASP 64 H -0.07 0.14 -0.67 -0.55 8.40 7.25 1nshA12 ASP 64 HA -0.05 -0.05 0.27 -0.75 4.63 4.05 1nshA12 ASP 64 HB2 -0.06 0.18 -0.09 -0.04 2.71 2.70 1nshA12 ASP 64 HB3 -0.06 0.02 0.11 -0.04 2.70 2.73 1nshA12 LEU 65 H -0.04 0.18 -0.05 -0.55 8.37 7.91 1nshA12 LEU 65 HA -0.04 -0.00 0.56 -0.75 4.35 4.11 1nshA12 LEU 65 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.61 1nshA12 LEU 65 HB3 -0.07 0.27 -0.28 -0.04 1.64 1.52 1nshA12 LEU 65 HG -0.05 -0.03 -0.02 -0.04 1.64 1.50 1nshA12 LEU 65 HD13 -0.02 0.05 -0.19 -0.04 0.93 0.73 1nshA12 LEU 65 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.58 1nshA12 ASN 66 H -0.02 0.13 0.12 -0.55 8.53 8.21 1nshA12 ASN 66 HA -0.01 0.21 0.72 -0.75 4.76 4.93 1nshA12 ASN 66 HB2 -0.02 -0.04 -0.12 -0.04 2.88 2.66 1nshA12 ASN 66 HB3 -0.01 0.00 0.13 -0.04 2.79 2.87 1nshA12 ASN 66 HD21 -0.02 0.33 0.08 -0.04 7.03 7.38 1nshA12 ASN 66 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.70 1nshA12 SER 67 H -0.00 0.12 0.13 -0.55 8.46 8.17 1nshA12 SER 67 HA 0.01 0.25 0.95 -0.75 4.49 4.95 1nshA12 SER 67 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 1nshA12 SER 67 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 1nshA12 ASP 68 H 0.02 0.19 0.10 -0.55 8.40 8.15 1nshA12 ASP 68 HA 0.03 0.04 0.40 -0.75 4.63 4.35 1nshA12 ASP 68 HB2 0.04 -0.02 -0.41 -0.04 2.71 2.28 1nshA12 ASP 68 HB3 0.05 -0.01 0.20 -0.04 2.70 2.89 1nshA12 GLY 69 H 0.02 0.73 0.07 -0.55 8.43 8.71 1nshA12 GLY 69 HA2 0.01 0.01 0.14 -0.51 4.01 3.67 1nshA12 GLY 69 HA3 0.02 0.20 0.88 -0.51 4.01 4.60 1nshA12 GLN 70 H 0.04 0.17 0.23 -0.55 8.47 8.36 1nshA12 GLN 70 HA 0.04 0.11 0.65 -0.75 4.36 4.40 1nshA12 GLN 70 HB2 0.07 -0.04 -0.16 -0.04 2.15 1.98 1nshA12 GLN 70 HB3 0.09 -0.14 0.07 -0.04 2.02 2.00 1nshA12 GLN 70 HG2 0.04 0.27 -0.14 -0.04 2.40 2.53 1nshA12 GLN 70 HG3 0.06 0.00 -0.09 -0.04 2.39 2.32 1nshA12 GLN 70 HE21 0.04 -0.09 0.04 -0.04 6.97 6.92 1nshA12 GLN 70 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1nshA12 LEU 71 H 0.09 0.28 -0.09 -0.55 8.37 8.09 1nshA12 LEU 71 HA 0.04 0.18 0.34 -0.75 4.35 4.15 1nshA12 LEU 71 HB2 0.17 -0.15 -0.15 -0.04 1.64 1.46 1nshA12 LEU 71 HB3 0.34 -0.15 0.19 -0.04 1.64 1.99 1nshA12 LEU 71 HG 0.17 -0.12 -0.25 -0.04 1.64 1.40 1nshA12 LEU 71 HD13 0.05 0.05 -0.11 -0.04 0.93 0.88 1nshA12 LEU 71 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.71 1nshA12 ASP 72 H 0.32 0.21 0.16 -0.55 8.40 8.55 1nshA12 ASP 72 HA 0.16 0.22 0.35 -0.75 4.63 4.62 1nshA12 ASP 72 HB2 -0.23 -0.21 0.21 -0.04 2.71 2.44 1nshA12 ASP 72 HB3 0.03 0.28 0.34 -0.04 2.70 3.30 1nshA12 PHE 73 H 0.08 0.23 0.19 -0.55 8.34 8.29 1nshA12 PHE 73 HA -0.93 0.16 0.48 -0.75 4.62 3.58 1nshA12 PHE 73 HB2 -0.23 0.05 0.07 -0.04 3.15 3.00 1nshA12 PHE 73 HB3 -0.24 0.10 0.17 -0.04 3.06 3.06 1nshA12 PHE 73 HD2 -0.08 0.05 0.04 -0.04 7.28 7.25 1nshA12 PHE 73 HE2 -0.03 0.06 0.04 -0.04 7.38 7.41 1nshA12 PHE 73 HZ -0.03 0.07 0.03 -0.04 7.32 7.35 1nshA12 GLN 74 H -1.98 0.17 0.05 -0.55 8.47 6.17 1nshA12 GLN 74 HA -0.12 0.10 0.55 -0.75 4.36 4.14 1nshA12 GLN 74 HB2 -0.34 0.04 0.09 -0.04 2.15 1.89 1nshA12 GLN 74 HB3 -0.63 0.06 0.04 -0.04 2.02 1.46 1nshA12 GLN 74 HG2 -0.09 0.08 -0.02 -0.04 2.40 2.33 1nshA12 GLN 74 HG3 -0.14 0.05 -0.15 -0.04 2.39 2.11 1nshA12 GLN 74 HE21 -0.03 0.07 -0.13 -0.04 6.97 6.83 1nshA12 GLN 74 HE22 0.01 0.06 -0.44 -0.04 7.69 7.28 1nshA12 GLU 75 H -0.36 0.01 -0.47 -0.55 8.60 7.22 1nshA12 GLU 75 HA -0.15 0.21 0.28 -0.75 4.29 3.88 1nshA12 GLU 75 HB2 -0.06 -0.10 -0.04 -0.04 2.09 1.85 1nshA12 GLU 75 HB3 0.03 -0.00 -0.09 -0.04 1.99 1.88 1nshA12 GLU 75 HG2 -0.11 0.09 -0.07 -0.04 2.34 2.21 1nshA12 GLU 75 HG3 -0.04 -0.12 -0.05 -0.04 2.34 2.09 1nshA12 PHE 76 H 0.16 0.29 -0.61 -0.55 8.34 7.63 1nshA12 PHE 76 HA 0.45 0.08 0.59 -0.75 4.62 4.99 1nshA12 PHE 76 HB2 0.55 0.03 0.11 -0.04 3.15 3.80 1nshA12 PHE 76 HB3 0.16 0.10 0.15 -0.04 3.06 3.42 1nshA12 PHE 76 HD2 0.15 -0.05 -0.17 -0.04 7.28 7.17 1nshA12 PHE 76 HE2 -0.47 0.09 -0.09 -0.04 7.38 6.86 1nshA12 PHE 76 HZ -1.56 0.05 -0.09 -0.04 7.32 5.68 1nshA12 LEU 77 H 0.18 0.28 0.09 -0.55 8.37 8.37 1nshA12 LEU 77 HA 0.20 0.02 0.40 -0.75 4.35 4.22 1nshA12 LEU 77 HB2 0.05 -0.03 0.22 -0.04 1.64 1.84 1nshA12 LEU 77 HB3 0.05 0.03 0.02 -0.04 1.64 1.71 1nshA12 LEU 77 HG 0.05 0.03 0.03 -0.04 1.64 1.72 1nshA12 LEU 77 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1nshA12 LEU 77 HD23 0.06 -0.01 0.05 -0.04 0.89 0.96 1nshA12 ASN 78 H 0.01 0.90 -0.36 -0.55 8.53 8.53 1nshA12 ASN 78 HA -0.01 0.04 0.49 -0.75 4.76 4.52 1nshA12 ASN 78 HB2 -0.06 -0.05 -0.02 -0.04 2.88 2.70 1nshA12 ASN 78 HB3 -0.09 0.13 -0.05 -0.04 2.79 2.73 1nshA12 ASN 78 HD21 -0.09 0.09 -0.26 -0.04 7.03 6.73 1nshA12 ASN 78 HD22 -0.07 -0.10 -0.10 -0.04 7.74 7.43 1nshA12 LEU 79 H -0.10 0.43 -0.15 -0.55 8.37 8.00 1nshA12 LEU 79 HA -0.20 0.02 0.40 -0.75 4.35 3.82 1nshA12 LEU 79 HB2 -0.60 0.10 0.43 -0.04 1.64 1.53 1nshA12 LEU 79 HB3 -0.75 -0.07 -0.00 -0.04 1.64 0.78 1nshA12 LEU 79 HG -0.56 -0.12 -0.13 -0.04 1.64 0.79 1nshA12 LEU 79 HD13 -0.30 -0.01 0.03 -0.04 0.93 0.61 1nshA12 LEU 79 HD23 -1.88 -0.06 -0.10 -0.04 0.89 -1.19 1nshA12 ILE 80 H 0.15 0.89 0.09 -0.55 8.25 8.84 1nshA12 ILE 80 HA 0.16 0.04 0.45 -0.75 4.18 4.08 1nshA12 ILE 80 HB 0.46 -0.02 0.06 -0.04 1.89 2.35 1nshA12 ILE 80 HG12 0.33 -0.01 0.02 -0.04 1.49 1.80 1nshA12 ILE 80 HG13 0.52 -0.01 -0.04 -0.04 1.21 1.65 1nshA12 ILE 80 HG23 0.35 0.02 -0.11 -0.04 0.93 1.14 1nshA12 ILE 80 HD13 0.26 0.00 -0.16 -0.04 0.88 0.94 1nshA12 GLY 81 H 0.13 0.33 -0.25 -0.55 8.43 8.09 1nshA12 GLY 81 HA2 0.07 -0.07 0.41 -0.51 4.01 3.90 1nshA12 GLY 81 HA3 0.05 0.26 0.44 -0.51 4.01 4.25 1nshA12 GLY 82 H -0.00 0.70 -0.24 -0.55 8.43 8.34 1nshA12 GLY 82 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 1nshA12 GLY 82 HA3 -0.05 0.15 0.27 -0.51 4.01 3.87 1nshA12 LEU 83 H -0.01 0.35 -0.55 -0.55 8.37 7.61 1nshA12 LEU 83 HA -0.08 0.03 0.39 -0.75 4.35 3.94 1nshA12 LEU 83 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 1nshA12 LEU 83 HB3 -0.12 -0.12 -0.01 -0.04 1.64 1.35 1nshA12 LEU 83 HG 0.04 0.21 0.38 -0.04 1.64 2.23 1nshA12 LEU 83 HD13 0.19 -0.06 -0.04 -0.04 0.93 0.98 1nshA12 LEU 83 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 1nshA12 ALA 84 H -0.03 0.54 -0.03 -0.55 8.40 8.34 1nshA12 ALA 84 HA -0.07 -0.10 0.45 -0.75 4.34 3.87 1nshA12 ALA 84 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1nshA12 VAL 85 H -0.01 0.39 -0.52 -0.55 8.24 7.55 1nshA12 VAL 85 HA 0.09 0.31 0.62 -0.75 4.13 4.40 1nshA12 VAL 85 HB -0.00 -0.02 -0.07 -0.04 2.12 2.00 1nshA12 VAL 85 HG13 0.24 -0.04 -0.01 -0.04 0.97 1.12 1nshA12 VAL 85 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1nshA12 ALA 86 H -0.05 0.38 -0.28 -0.55 8.40 7.91 1nshA12 ALA 86 HA -0.01 0.09 0.82 -0.75 4.34 4.48 1nshA12 ALA 86 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 1nshA12 CYS 87 H -0.06 0.09 -0.28 -0.55 8.50 7.71 1nshA12 CYS 87 HA -0.04 0.08 0.59 -0.75 4.58 4.46 1nshA12 CYS 87 HB2 -0.25 0.02 -0.27 -0.04 2.97 2.42 1nshA12 CYS 87 HB3 -0.78 -0.05 -0.11 -0.04 2.97 1.99 1nshA12 HIS 88 H -0.08 0.20 0.16 -0.55 8.41 8.15 1nshA12 HIS 88 HA 0.03 0.13 0.93 -0.75 4.63 4.96 1nshA12 HIS 88 HB2 -0.19 -0.07 0.09 -0.04 3.26 3.05 1nshA12 HIS 88 HB3 -0.02 0.04 0.36 -0.04 3.20 3.53 1nshA12 HIS 88 HD2 0.33 -0.02 -0.00 -0.04 6.97 7.23 1nshA12 HIS 88 HE1 0.08 -0.02 -0.02 -0.04 7.75 7.75 1nshA12 GLU 89 H 0.10 0.18 -0.25 -0.55 8.60 8.09 1nshA12 GLU 89 HA 0.08 -0.15 0.30 -0.75 4.29 3.76 1nshA12 GLU 89 HB2 0.15 0.13 -0.43 -0.04 2.09 1.90 1nshA12 GLU 89 HB3 0.06 -0.09 0.20 -0.04 1.99 2.12 1nshA12 GLU 89 HG2 0.05 0.00 0.05 -0.04 2.34 2.40 1nshA12 GLU 89 HG3 0.07 -0.04 0.07 -0.04 2.34 2.40 1nshA12 SER 90 H 0.03 0.10 0.18 -0.55 8.46 8.22 1nshA12 SER 90 HA -0.00 0.00 0.37 -0.75 4.49 4.10 1nshA12 SER 90 HB2 0.10 0.27 0.24 -0.04 3.95 4.52 1nshA12 SER 90 HB3 0.07 -0.06 0.18 -0.04 3.93 4.08 1nshA12 PHE 91 H 0.09 -0.22 -0.46 -0.55 8.34 7.19 1nshA12 PHE 91 HA 0.00 -0.03 0.37 -0.75 4.62 4.22 1nshA12 PHE 91 HB2 -0.00 0.11 -0.36 -0.04 3.15 2.85 1nshA12 PHE 91 HB3 -0.00 0.10 0.00 -0.04 3.06 3.12 1nshA12 PHE 91 HD2 -0.00 0.02 0.11 -0.04 7.28 7.36 1nshA12 PHE 91 HE2 -0.00 -0.04 0.04 -0.04 7.38 7.34 1nshA12 PHE 91 HZ -0.00 -0.03 0.03 -0.04 7.32 7.27 1nshA12 VAL 92 H 0.16 0.46 -0.11 -0.55 8.24 8.19 1nshA12 VAL 92 HA 0.09 0.11 0.28 -0.75 4.13 3.86 1nshA12 VAL 92 HB 0.05 0.04 -0.29 -0.04 2.12 1.87 1nshA12 VAL 92 HG13 0.05 -0.07 -0.32 -0.04 0.97 0.60 1nshA12 VAL 92 HG23 0.03 0.05 -0.11 -0.04 0.95 0.88 1nshA12 LYS 93 H 0.07 -0.23 -0.45 -0.55 8.42 7.25 1nshA12 LYS 93 HA 0.04 0.13 0.33 -0.75 4.32 4.07 1nshA12 LYS 93 HB2 0.04 -0.15 0.10 -0.04 1.87 1.82 1nshA12 LYS 93 HB3 0.01 -0.11 0.07 -0.04 1.79 1.72 1nshA12 LYS 93 HG2 0.02 0.09 -0.14 -0.04 1.46 1.38 1nshA12 LYS 93 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1nshA12 LYS 93 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1nshA12 LYS 93 HD3 0.03 -0.07 0.03 -0.04 1.68 1.62 1nshA12 LYS 93 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1nshA12 LYS 93 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1nshA12 ALA 94 H 0.00 -0.08 -0.12 -0.55 8.40 7.66 1nshA12 ALA 94 HA 0.00 0.08 0.40 -0.75 4.34 4.07 1nshA12 ALA 94 HB3 -0.04 -0.03 0.07 -0.04 1.41 1.38 1nshA12 ALA 95 H 0.06 0.20 0.01 -0.55 8.40 8.12 1nshA12 ALA 95 HA 0.13 -0.09 0.26 -0.75 4.34 3.89 1nshA12 ALA 95 HB3 0.06 0.05 -0.15 -0.04 1.41 1.33 1nshA12 PRO 96 HA 0.02 0.10 0.30 -0.51 4.44 4.35 1nshA12 PRO 96 HB2 0.03 0.01 0.03 -0.04 2.28 2.32 1nshA12 PRO 96 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1nshA12 PRO 96 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 1nshA12 PRO 96 HG3 -0.00 0.03 -0.04 -0.04 2.03 1.98 1nshA12 PRO 96 HD2 0.08 0.07 0.13 -0.04 3.68 3.92 1nshA12 PRO 96 HD3 0.02 -0.10 -0.04 -0.04 3.65 3.48 1nshA12 PRO 97 HA 0.03 0.14 0.54 -0.51 4.44 4.64 1nshA12 PRO 97 HB2 0.04 0.01 -0.10 -0.04 2.28 2.19 1nshA12 PRO 97 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 1nshA12 PRO 97 HG2 0.10 -0.03 0.05 -0.04 2.03 2.11 1nshA12 PRO 97 HG3 0.11 0.05 0.03 -0.04 2.03 2.18 1nshA12 PRO 97 HD2 0.11 0.01 -0.07 -0.04 3.68 3.70 1nshA12 PRO 97 HD3 0.08 0.10 0.12 -0.04 3.65 3.90 1nshA12 GLN 98 H 0.07 0.02 -0.12 -0.55 8.47 7.89 1nshA12 GLN 98 HA 0.04 -0.05 0.29 -0.75 4.36 3.88 1nshA12 GLN 98 HB2 0.03 -0.06 -0.00 -0.04 2.15 2.08 1nshA12 GLN 98 HB3 0.05 0.01 -0.03 -0.04 2.02 2.00 1nshA12 GLN 98 HG2 0.04 0.13 -0.86 -0.04 2.40 1.67 1nshA12 GLN 98 HG3 0.03 0.10 -0.00 -0.04 2.39 2.48 1nshA12 GLN 98 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.86 1nshA12 GLN 98 HE22 0.02 -0.04 0.00 -0.04 7.69 7.64 1nshA12 LYS 99 H 0.01 0.11 -0.02 -0.55 8.42 7.96 1nshA12 LYS 99 HA 0.03 0.17 0.88 -0.75 4.32 4.65 1nshA12 LYS 99 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 1nshA12 LYS 99 HB3 0.01 0.02 -0.11 -0.04 1.79 1.66 1nshA12 LYS 99 HG2 0.02 0.11 -0.09 -0.04 1.46 1.46 1nshA12 LYS 99 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.25 1nshA12 LYS 99 HD2 0.00 -0.03 -0.11 -0.04 1.69 1.52 1nshA12 LYS 99 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1nshA12 LYS 99 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1nshA12 LYS 99 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1nshA12 ARG 100 H 0.06 0.15 0.09 -0.55 8.46 8.21 1nshA12 ARG 100 HA 0.07 0.17 0.71 -0.75 4.34 4.54 1nshA12 ARG 100 HB2 0.08 -0.11 0.13 -0.04 1.90 1.96 1nshA12 ARG 100 HB3 0.05 0.03 0.02 -0.04 1.80 1.85 1nshA12 ARG 100 HG2 0.03 -0.03 -0.22 -0.04 1.67 1.41 1nshA12 ARG 100 HG3 0.03 0.04 0.03 -0.04 1.67 1.74 1nshA12 ARG 100 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1nshA12 ARG 100 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1nshA12 PHE 101 H 0.17 0.07 0.04 -0.55 8.34 8.06 1nshA12 PHE 101 HA -0.01 0.29 0.69 -0.75 4.62 4.84 1nshA12 PHE 101 HB2 -0.00 -0.02 -0.05 -0.04 3.15 3.03 1nshA12 PHE 101 HB3 -0.00 0.01 0.05 -0.04 3.06 3.08 1nshA12 PHE 101 HD2 -0.01 0.11 -0.05 -0.04 7.28 7.29 1nshA12 PHE 101 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1nshA12 PHE 101 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25