============================================================================= 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 7.044 8.766 0.934 -99.200 -91.000 TYR 20 0.840 15.077 5.584 6.019 -99.200 -91.000 HIS 26 0.900 11.318 22.024 -2.097 -99.200 -91.000 PHE 35 1.000 11.207 1.748 0.190 -99.200 -91.000 PHE 38 1.000 10.967 1.774 6.633 -99.200 -91.000 PHE 46 1.000 9.555 -8.951 5.789 -99.200 -91.000 PHE 73 1.000 0.651 8.379 0.564 -99.200 -91.000 PHE 76 1.000 8.422 2.797 2.379 -99.200 -91.000 HIS 88 0.900 4.808 -9.858 5.476 -99.200 -91.000 PHE 91 1.000 -0.714 -13.142 -5.597 -99.200 -91.000 PHE 101 1.000 8.906 -10.387 -17.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nshB1 SER 1 HA 0.00 -0.08 0.19 -0.75 4.49 3.85 1nshB1 SER 1 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1nshB1 SER 1 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.82 1nshB1 ARG 2 H 0.00 0.12 0.05 -0.55 8.46 8.08 1nshB1 ARG 2 HA 0.00 0.19 0.81 -0.75 4.34 4.59 1nshB1 ARG 2 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 1nshB1 ARG 2 HB3 0.00 -0.04 -0.04 -0.04 1.80 1.68 1nshB1 ARG 2 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.58 1nshB1 ARG 2 HG3 0.00 0.04 -0.17 -0.04 1.67 1.50 1nshB1 ARG 2 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1nshB1 ARG 2 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1nshB1 PRO 3 HA 0.00 0.10 0.37 -0.51 4.44 4.41 1nshB1 PRO 3 HB2 0.00 -0.11 0.19 -0.04 2.28 2.33 1nshB1 PRO 3 HB3 0.00 0.09 0.08 -0.04 2.02 2.16 1nshB1 PRO 3 HG2 0.00 -0.09 0.07 -0.04 2.03 1.97 1nshB1 PRO 3 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1nshB1 PRO 3 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1nshB1 PRO 3 HD3 0.00 0.32 0.13 -0.04 3.65 4.07 1nshB1 THR 4 H 0.00 0.20 0.11 -0.55 8.28 8.05 1nshB1 THR 4 HA 0.00 0.14 0.41 -0.75 4.39 4.20 1nshB1 THR 4 HB 0.00 0.32 0.20 -0.04 4.32 4.80 1nshB1 THR 4 HG23 0.00 -0.07 -0.19 -0.04 1.22 0.92 1nshB1 GLU 5 H 0.00 0.28 0.14 -0.55 8.60 8.47 1nshB1 GLU 5 HA 0.00 0.12 0.37 -0.75 4.29 4.03 1nshB1 GLU 5 HB2 0.00 0.03 0.18 -0.04 2.09 2.27 1nshB1 GLU 5 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1nshB1 GLU 5 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1nshB1 GLU 5 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 1nshB1 THR 6 H 0.00 0.09 -0.30 -0.55 8.28 7.52 1nshB1 THR 6 HA -0.00 0.12 0.50 -0.75 4.39 4.26 1nshB1 THR 6 HB -0.00 0.04 -0.01 -0.04 4.32 4.30 1nshB1 THR 6 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1nshB1 GLU 7 H 0.00 0.11 -0.22 -0.55 8.60 7.94 1nshB1 GLU 7 HA 0.01 0.03 0.37 -0.75 4.29 3.93 1nshB1 GLU 7 HB2 0.00 -0.01 0.24 -0.04 2.09 2.29 1nshB1 GLU 7 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1nshB1 GLU 7 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 1nshB1 GLU 7 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1nshB1 ARG 8 H 0.01 0.35 -0.33 -0.55 8.46 7.94 1nshB1 ARG 8 HA 0.01 0.09 0.51 -0.75 4.34 4.19 1nshB1 ARG 8 HB2 0.01 0.13 0.08 -0.04 1.90 2.07 1nshB1 ARG 8 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1nshB1 ARG 8 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1nshB1 ARG 8 HG3 0.01 -0.07 -0.03 -0.04 1.67 1.53 1nshB1 ARG 8 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 1nshB1 ARG 8 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1nshB1 CYS 9 H 0.01 0.21 -0.28 -0.55 8.50 7.88 1nshB1 CYS 9 HA 0.01 0.08 0.53 -0.75 4.58 4.44 1nshB1 CYS 9 HB2 0.00 0.04 0.27 -0.04 2.97 3.24 1nshB1 CYS 9 HB3 0.00 -0.03 0.06 -0.04 2.97 2.96 1nshB1 ILE 10 H 0.01 0.72 0.09 -0.55 8.25 8.52 1nshB1 ILE 10 HA 0.01 0.01 0.39 -0.75 4.18 3.83 1nshB1 ILE 10 HB 0.02 0.06 0.13 -0.04 1.89 2.05 1nshB1 ILE 10 HG12 -0.02 -0.01 0.00 -0.04 1.49 1.42 1nshB1 ILE 10 HG13 -0.01 -0.04 0.06 -0.04 1.21 1.18 1nshB1 ILE 10 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1nshB1 ILE 10 HD13 -0.00 -0.04 -0.18 -0.04 0.88 0.61 1nshB1 GLU 11 H 0.02 0.39 -0.16 -0.55 8.60 8.31 1nshB1 GLU 11 HA 0.04 -0.02 0.32 -0.75 4.29 3.88 1nshB1 GLU 11 HB2 0.02 0.20 0.15 -0.04 2.09 2.42 1nshB1 GLU 11 HB3 0.02 0.04 -0.07 -0.04 1.99 1.94 1nshB1 GLU 11 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 1nshB1 GLU 11 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1nshB1 SER 12 H 0.02 0.30 -0.73 -0.55 8.46 7.50 1nshB1 SER 12 HA 0.02 0.04 0.47 -0.75 4.49 4.27 1nshB1 SER 12 HB2 0.03 -0.04 0.10 -0.04 3.95 3.99 1nshB1 SER 12 HB3 0.03 -0.04 0.11 -0.04 3.93 3.98 1nshB1 LEU 13 H 0.02 0.43 0.09 -0.55 8.37 8.37 1nshB1 LEU 13 HA -0.01 0.07 0.50 -0.75 4.35 4.15 1nshB1 LEU 13 HB2 0.03 0.11 0.18 -0.04 1.64 1.91 1nshB1 LEU 13 HB3 0.05 -0.05 0.00 -0.04 1.64 1.60 1nshB1 LEU 13 HG 0.04 0.01 0.04 -0.04 1.64 1.68 1nshB1 LEU 13 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 1nshB1 LEU 13 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.84 1nshB1 ILE 14 H 0.06 0.50 -0.21 -0.55 8.25 8.05 1nshB1 ILE 14 HA 0.13 0.03 0.45 -0.75 4.18 4.03 1nshB1 ILE 14 HB 0.03 0.10 -0.02 -0.04 1.89 1.96 1nshB1 ILE 14 HG12 0.58 -0.07 -0.03 -0.04 1.49 1.92 1nshB1 ILE 14 HG13 0.16 0.36 0.07 -0.04 1.21 1.76 1nshB1 ILE 14 HG23 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1nshB1 ILE 14 HD13 0.14 -0.05 -0.35 -0.04 0.88 0.58 1nshB1 ALA 15 H -0.03 0.41 -0.31 -0.55 8.40 7.92 1nshB1 ALA 15 HA -0.08 0.01 0.48 -0.75 4.34 4.00 1nshB1 ALA 15 HB3 -0.02 0.10 0.12 -0.04 1.41 1.57 1nshB1 VAL 16 H -0.16 0.34 -0.22 -0.55 8.24 7.66 1nshB1 VAL 16 HA -0.03 0.06 0.35 -0.75 4.13 3.76 1nshB1 VAL 16 HB -0.47 -0.01 0.04 -0.04 2.12 1.64 1nshB1 VAL 16 HG13 0.08 0.09 0.11 -0.04 0.97 1.21 1nshB1 VAL 16 HG23 -1.05 0.09 0.01 -0.04 0.95 -0.04 1nshB1 PHE 17 H -0.55 0.24 -0.59 -0.55 8.34 6.88 1nshB1 PHE 17 HA -0.97 0.03 0.52 -0.75 4.62 3.44 1nshB1 PHE 17 HB2 -0.61 -0.08 0.11 -0.04 3.15 2.53 1nshB1 PHE 17 HB3 -0.46 0.21 0.19 -0.04 3.06 2.95 1nshB1 PHE 17 HD2 -0.13 -0.00 0.02 -0.04 7.28 7.12 1nshB1 PHE 17 HE2 -0.13 -0.16 -0.10 -0.04 7.38 6.95 1nshB1 PHE 17 HZ -0.08 0.14 -0.28 -0.04 7.32 7.06 1nshB1 GLN 18 H -0.07 0.60 0.11 -0.55 8.47 8.56 1nshB1 GLN 18 HA -0.44 -0.01 0.21 -0.75 4.36 3.37 1nshB1 GLN 18 HB2 -0.11 0.04 0.03 -0.04 2.15 2.06 1nshB1 GLN 18 HB3 -0.12 -0.02 -0.01 -0.04 2.02 1.83 1nshB1 GLN 18 HG2 0.02 0.43 0.21 -0.04 2.40 3.01 1nshB1 GLN 18 HG3 -0.08 -0.08 -0.16 -0.04 2.39 2.04 1nshB1 GLN 18 HE21 -0.12 -0.01 -0.04 -0.04 6.97 6.76 1nshB1 GLN 18 HE22 -0.10 -0.01 -0.06 -0.04 7.69 7.48 1nshB1 LYS 19 H -0.17 0.70 -0.45 -0.55 8.42 7.95 1nshB1 LYS 19 HA -0.07 -0.01 0.33 -0.75 4.32 3.81 1nshB1 LYS 19 HB2 0.03 0.18 0.07 -0.04 1.87 2.10 1nshB1 LYS 19 HB3 0.19 0.02 0.05 -0.04 1.79 2.02 1nshB1 LYS 19 HG2 0.17 -0.02 -0.03 -0.04 1.46 1.54 1nshB1 LYS 19 HG3 0.02 -0.00 -0.05 -0.04 1.46 1.39 1nshB1 LYS 19 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1nshB1 LYS 19 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1nshB1 LYS 19 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1nshB1 LYS 19 HE3 0.10 0.02 -0.06 -0.04 2.99 3.00 1nshB1 TYR 20 H -0.03 0.29 -0.13 -0.55 8.29 7.86 1nshB1 TYR 20 HA -0.07 0.12 0.63 -0.75 4.56 4.49 1nshB1 TYR 20 HB2 -0.18 0.06 0.17 -0.04 3.06 3.07 1nshB1 TYR 20 HB3 -0.13 -0.12 -0.07 -0.04 2.98 2.63 1nshB1 TYR 20 HD2 0.16 -0.06 0.02 -0.04 7.15 7.23 1nshB1 TYR 20 HE2 0.16 -0.05 0.03 -0.04 6.85 6.94 1nshB1 ALA 21 H -0.41 0.65 0.06 -0.55 8.40 8.15 1nshB1 ALA 21 HA -0.30 -0.05 0.33 -0.75 4.34 3.57 1nshB1 ALA 21 HB3 -1.23 -0.05 -0.36 -0.04 1.41 -0.27 1nshB1 GLY 22 H -0.23 0.26 -0.82 -0.55 8.43 7.10 1nshB1 GLY 22 HA2 -0.14 -0.10 0.37 -0.51 4.01 3.63 1nshB1 GLY 22 HA3 -0.13 0.04 0.25 -0.51 4.01 3.66 1nshB1 LYS 23 H -0.08 0.00 0.09 -0.55 8.42 7.88 1nshB1 LYS 23 HA -0.05 -0.14 0.40 -0.75 4.32 3.78 1nshB1 LYS 23 HB2 -0.09 0.29 -0.26 -0.04 1.87 1.77 1nshB1 LYS 23 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.74 1nshB1 LYS 23 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1nshB1 LYS 23 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.27 1nshB1 LYS 23 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1nshB1 LYS 23 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 1nshB1 LYS 23 HE2 -0.09 0.04 -0.10 -0.04 2.99 2.81 1nshB1 LYS 23 HE3 -0.10 0.05 -0.02 -0.04 2.99 2.88 1nshB1 ASP 24 H -0.04 -0.07 0.09 -0.55 8.40 7.84 1nshB1 ASP 24 HA -0.04 0.15 0.55 -0.75 4.63 4.54 1nshB1 ASP 24 HB2 -0.09 0.06 -0.17 -0.04 2.71 2.47 1nshB1 ASP 24 HB3 -0.09 -0.17 -0.04 -0.04 2.70 2.36 1nshB1 GLY 25 H -0.03 0.10 0.12 -0.55 8.43 8.08 1nshB1 GLY 25 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1nshB1 GLY 25 HA3 0.11 0.19 0.70 -0.51 4.01 4.50 1nshB1 HIS 26 H -0.13 0.07 0.09 -0.55 8.41 7.89 1nshB1 HIS 26 HA -0.01 0.09 0.42 -0.75 4.63 4.38 1nshB1 HIS 26 HB2 -0.00 -0.00 0.05 -0.04 3.26 3.27 1nshB1 HIS 26 HB3 -0.00 0.26 0.02 -0.04 3.20 3.43 1nshB1 HIS 26 HD2 0.00 0.01 -0.16 -0.04 6.97 6.78 1nshB1 HIS 26 HE1 0.00 0.04 -0.05 -0.04 7.75 7.70 1nshB1 SER 27 H -0.89 0.01 0.10 -0.55 8.46 7.13 1nshB1 SER 27 HA -0.16 0.07 0.38 -0.75 4.49 4.03 1nshB1 SER 27 HB2 -0.13 0.01 -0.03 -0.04 3.95 3.76 1nshB1 SER 27 HB3 -0.31 0.05 0.07 -0.04 3.93 3.69 1nshB1 VAL 28 H -0.02 0.12 0.08 -0.55 8.24 7.86 1nshB1 VAL 28 HA -0.02 0.29 0.83 -0.75 4.13 4.47 1nshB1 VAL 28 HB 0.04 -0.03 0.15 -0.04 2.12 2.24 1nshB1 VAL 28 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 1nshB1 VAL 28 HG23 0.03 -0.01 0.08 -0.04 0.95 1.01 1nshB1 THR 29 H -0.02 0.29 -0.31 -0.55 8.28 7.70 1nshB1 THR 29 HA 0.37 0.09 0.66 -0.75 4.39 4.75 1nshB1 THR 29 HB 0.10 -0.22 -0.07 -0.04 4.32 4.10 1nshB1 THR 29 HG23 0.07 0.06 -0.28 -0.04 1.22 1.03 1nshB1 LEU 30 H 0.22 -0.08 0.01 -0.55 8.37 7.97 1nshB1 LEU 30 HA -0.10 0.43 0.85 -0.75 4.35 4.77 1nshB1 LEU 30 HB2 0.06 0.00 0.02 -0.04 1.64 1.68 1nshB1 LEU 30 HB3 0.07 -0.12 0.14 -0.04 1.64 1.69 1nshB1 LEU 30 HG -0.41 0.11 -0.03 -0.04 1.64 1.27 1nshB1 LEU 30 HD13 -0.22 0.01 0.01 -0.04 0.93 0.70 1nshB1 LEU 30 HD23 0.01 0.06 -0.15 -0.04 0.89 0.77 1nshB1 SER 31 H 0.04 0.28 0.11 -0.55 8.46 8.34 1nshB1 SER 31 HA 0.06 0.08 0.61 -0.75 4.49 4.48 1nshB1 SER 31 HB2 0.06 -0.27 0.02 -0.04 3.95 3.72 1nshB1 SER 31 HB3 0.04 0.16 0.13 -0.04 3.93 4.22 1nshB1 LYS 32 H 0.07 0.23 0.13 -0.55 8.42 8.29 1nshB1 LYS 32 HA 0.11 0.11 0.36 -0.75 4.32 4.15 1nshB1 LYS 32 HB2 0.01 0.10 0.02 -0.04 1.87 1.97 1nshB1 LYS 32 HB3 0.03 0.07 0.11 -0.04 1.79 1.96 1nshB1 LYS 32 HG2 0.02 0.07 0.06 -0.04 1.46 1.57 1nshB1 LYS 32 HG3 0.04 -0.26 0.15 -0.04 1.46 1.35 1nshB1 LYS 32 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1nshB1 LYS 32 HD3 0.02 0.04 -0.24 -0.04 1.68 1.46 1nshB1 LYS 32 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1nshB1 LYS 32 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 1nshB1 THR 33 H 0.06 0.06 -0.22 -0.55 8.28 7.63 1nshB1 THR 33 HA 0.05 0.15 0.51 -0.75 4.39 4.34 1nshB1 THR 33 HB 0.05 -0.04 0.09 -0.04 4.32 4.37 1nshB1 THR 33 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 1nshB1 GLU 34 H 0.09 0.02 -0.16 -0.55 8.60 8.00 1nshB1 GLU 34 HA 0.21 0.08 0.38 -0.75 4.29 4.20 1nshB1 GLU 34 HB2 0.10 -0.11 0.12 -0.04 2.09 2.16 1nshB1 GLU 34 HB3 0.27 0.05 -0.03 -0.04 1.99 2.23 1nshB1 GLU 34 HG2 0.21 0.00 0.06 -0.04 2.34 2.57 1nshB1 GLU 34 HG3 0.09 -0.06 0.02 -0.04 2.34 2.35 1nshB1 PHE 35 H 0.13 0.37 -0.55 -0.55 8.34 7.74 1nshB1 PHE 35 HA -0.26 0.05 0.39 -0.75 4.62 4.05 1nshB1 PHE 35 HB2 -0.12 0.01 0.07 -0.04 3.15 3.07 1nshB1 PHE 35 HB3 -0.14 0.14 -0.01 -0.04 3.06 3.01 1nshB1 PHE 35 HD2 -0.23 -0.05 -0.02 -0.04 7.28 6.94 1nshB1 PHE 35 HE2 -0.63 0.00 -0.10 -0.04 7.38 6.62 1nshB1 PHE 35 HZ -1.81 0.01 0.05 -0.04 7.32 5.52 1nshB1 LEU 36 H 0.09 0.32 -0.30 -0.55 8.37 7.93 1nshB1 LEU 36 HA 0.02 0.01 0.37 -0.75 4.35 4.01 1nshB1 LEU 36 HB2 0.06 0.50 0.32 -0.04 1.64 2.47 1nshB1 LEU 36 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.59 1nshB1 LEU 36 HG 0.02 -0.03 0.06 -0.04 1.64 1.66 1nshB1 LEU 36 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1nshB1 LEU 36 HD23 0.01 -0.04 0.08 -0.04 0.89 0.90 1nshB1 SER 37 H 0.07 0.32 -0.11 -0.55 8.46 8.20 1nshB1 SER 37 HA 0.09 0.02 0.36 -0.75 4.49 4.20 1nshB1 SER 37 HB2 0.36 0.13 0.12 -0.04 3.95 4.52 1nshB1 SER 37 HB3 0.29 0.02 -0.00 -0.04 3.93 4.19 1nshB1 PHE 38 H -0.33 0.36 -0.24 -0.55 8.34 7.57 1nshB1 PHE 38 HA -0.01 0.03 0.34 -0.75 4.62 4.22 1nshB1 PHE 38 HB2 -1.35 0.03 0.12 -0.04 3.15 1.91 1nshB1 PHE 38 HB3 -0.25 0.11 0.08 -0.04 3.06 2.96 1nshB1 PHE 38 HD2 0.26 0.00 -0.17 -0.04 7.28 7.33 1nshB1 PHE 38 HE2 0.19 -0.01 0.01 -0.04 7.38 7.53 1nshB1 PHE 38 HZ 0.08 -0.03 0.05 -0.04 7.32 7.38 1nshB1 MET 39 H 0.14 0.44 -0.56 -0.55 8.47 7.95 1nshB1 MET 39 HA 0.19 0.05 0.44 -0.75 4.52 4.44 1nshB1 MET 39 HB2 0.08 0.09 0.08 -0.04 2.15 2.36 1nshB1 MET 39 HB3 0.05 0.07 0.18 -0.04 2.03 2.29 1nshB1 MET 39 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.48 1nshB1 MET 39 HG3 0.07 0.03 -0.08 -0.04 2.56 2.54 1nshB1 MET 39 HE3 0.10 -0.00 -0.07 -0.04 2.10 2.08 1nshB1 ASN 40 H 0.05 0.57 0.09 -0.55 8.53 8.70 1nshB1 ASN 40 HA 0.04 -0.03 0.34 -0.75 4.76 4.36 1nshB1 ASN 40 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 1nshB1 ASN 40 HB3 0.03 -0.04 0.08 -0.04 2.79 2.82 1nshB1 ASN 40 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 1nshB1 ASN 40 HD22 0.05 -0.17 -0.46 -0.04 7.74 7.12 1nshB1 THR 41 H 0.00 0.36 -0.54 -0.55 8.28 7.56 1nshB1 THR 41 HA -0.00 0.13 0.77 -0.75 4.39 4.53 1nshB1 THR 41 HB 0.04 -0.00 0.01 -0.04 4.32 4.32 1nshB1 THR 41 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.00 1nshB1 GLU 42 H -0.14 0.38 -0.13 -0.55 8.60 8.16 1nshB1 GLU 42 HA -0.08 0.16 0.91 -0.75 4.29 4.52 1nshB1 GLU 42 HB2 -0.78 0.06 0.13 -0.04 2.09 1.46 1nshB1 GLU 42 HB3 -0.28 -0.05 0.18 -0.04 1.99 1.80 1nshB1 GLU 42 HG2 -0.29 -0.10 -0.61 -0.04 2.34 1.30 1nshB1 GLU 42 HG3 -1.13 0.07 0.06 -0.04 2.34 1.30 1nshB1 LEU 43 H 0.04 0.29 -0.03 -0.55 8.37 8.13 1nshB1 LEU 43 HA 0.36 0.03 0.51 -0.75 4.35 4.50 1nshB1 LEU 43 HB2 0.12 0.00 0.13 -0.04 1.64 1.86 1nshB1 LEU 43 HB3 0.07 -0.11 0.20 -0.04 1.64 1.76 1nshB1 LEU 43 HG 0.15 0.13 -0.37 -0.04 1.64 1.51 1nshB1 LEU 43 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.95 1nshB1 LEU 43 HD23 -0.19 -0.02 0.17 -0.04 0.89 0.81 1nshB1 ALA 44 H 0.10 0.21 0.02 -0.55 8.40 8.18 1nshB1 ALA 44 HA 0.07 0.08 0.57 -0.75 4.34 4.30 1nshB1 ALA 44 HB3 0.02 0.07 0.11 -0.04 1.41 1.58 1nshB1 ALA 45 H 0.06 0.13 -0.14 -0.55 8.40 7.90 1nshB1 ALA 45 HA -0.14 0.12 0.42 -0.75 4.34 3.99 1nshB1 ALA 45 HB3 -0.37 0.03 0.03 -0.04 1.41 1.06 1nshB1 PHE 46 H 0.20 0.09 -0.85 -0.55 8.34 7.23 1nshB1 PHE 46 HA -0.05 0.25 0.83 -0.75 4.62 4.90 1nshB1 PHE 46 HB2 -0.01 0.12 -0.03 -0.04 3.15 3.19 1nshB1 PHE 46 HB3 -0.04 0.00 0.04 -0.04 3.06 3.02 1nshB1 PHE 46 HD2 -0.09 -0.04 -0.14 -0.04 7.28 6.97 1nshB1 PHE 46 HE2 -0.60 0.00 -0.08 -0.04 7.38 6.66 1nshB1 PHE 46 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 1nshB1 THR 47 H 0.10 0.05 -0.07 -0.55 8.28 7.80 1nshB1 THR 47 HA 0.04 0.18 0.89 -0.75 4.39 4.74 1nshB1 THR 47 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1nshB1 THR 47 HG23 0.07 0.02 -0.23 -0.04 1.22 1.04 1nshB1 LYS 48 H 0.02 0.58 0.24 -0.55 8.42 8.70 1nshB1 LYS 48 HA 0.00 -0.06 0.46 -0.75 4.32 3.97 1nshB1 LYS 48 HB2 -0.03 0.10 0.19 -0.04 1.87 2.09 1nshB1 LYS 48 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.69 1nshB1 LYS 48 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.45 1nshB1 LYS 48 HG3 0.00 -0.06 0.14 -0.04 1.46 1.50 1nshB1 LYS 48 HD2 -0.03 -0.07 -0.31 -0.04 1.69 1.23 1nshB1 LYS 48 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1nshB1 LYS 48 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1nshB1 LYS 48 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1nshB1 ASN 49 H -0.00 0.13 0.23 -0.55 8.53 8.34 1nshB1 ASN 49 HA -0.00 0.02 0.35 -0.75 4.76 4.37 1nshB1 ASN 49 HB2 -0.01 0.22 0.04 -0.04 2.88 3.08 1nshB1 ASN 49 HB3 -0.01 0.01 0.17 -0.04 2.79 2.92 1nshB1 ASN 49 HD21 -0.02 0.12 -0.30 -0.04 7.03 6.79 1nshB1 ASN 49 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.59 1nshB1 GLN 50 H 0.00 0.55 -0.35 -0.55 8.47 8.12 1nshB1 GLN 50 HA 0.00 0.04 0.20 -0.75 4.36 3.84 1nshB1 GLN 50 HB2 -0.00 -0.04 -0.35 -0.04 2.15 1.71 1nshB1 GLN 50 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1nshB1 GLN 50 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1nshB1 GLN 50 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 1nshB1 GLN 50 HE21 0.00 0.43 0.16 -0.04 6.97 7.52 1nshB1 GLN 50 HE22 0.00 -0.09 0.01 -0.04 7.69 7.58 1nshB1 LYS 51 H -0.01 0.29 -0.73 -0.55 8.42 7.42 1nshB1 LYS 51 HA -0.01 0.06 0.31 -0.75 4.32 3.93 1nshB1 LYS 51 HB2 -0.02 0.05 -0.03 -0.04 1.87 1.83 1nshB1 LYS 51 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.66 1nshB1 LYS 51 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1nshB1 LYS 51 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.38 1nshB1 LYS 51 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1nshB1 LYS 51 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 1nshB1 LYS 51 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1nshB1 LYS 51 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1nshB1 ASP 52 H 0.00 0.03 -0.69 -0.55 8.40 7.19 1nshB1 ASP 52 HA 0.01 0.25 0.93 -0.75 4.63 5.07 1nshB1 ASP 52 HB2 0.02 0.06 0.11 -0.04 2.71 2.87 1nshB1 ASP 52 HB3 0.02 -0.11 0.17 -0.04 2.70 2.74 1nshB1 PRO 53 HA -0.01 0.03 0.45 -0.51 4.44 4.39 1nshB1 PRO 53 HB2 -0.01 0.01 0.00 -0.04 2.28 2.25 1nshB1 PRO 53 HB3 -0.01 0.00 0.15 -0.04 2.02 2.11 1nshB1 PRO 53 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 1nshB1 PRO 53 HG3 -0.01 0.19 0.08 -0.04 2.03 2.26 1nshB1 PRO 53 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 1nshB1 PRO 53 HD3 -0.00 0.42 -0.18 -0.04 3.65 3.84 1nshB1 GLY 54 H 0.00 0.15 -0.65 -0.55 8.43 7.38 1nshB1 GLY 54 HA2 -0.01 0.14 0.71 -0.51 4.01 4.34 1nshB1 GLY 54 HA3 0.01 0.11 0.26 -0.51 4.01 3.88 1nshB1 VAL 55 H 0.00 0.37 -0.13 -0.55 8.24 7.93 1nshB1 VAL 55 HA -0.00 0.19 0.65 -0.75 4.13 4.22 1nshB1 VAL 55 HB 0.02 -0.02 0.23 -0.04 2.12 2.31 1nshB1 VAL 55 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.88 1nshB1 VAL 55 HG23 0.05 0.03 0.10 -0.04 0.95 1.08 1nshB1 LEU 56 H -0.02 0.26 0.09 -0.55 8.37 8.15 1nshB1 LEU 56 HA -0.13 0.13 0.48 -0.75 4.35 4.08 1nshB1 LEU 56 HB2 -0.06 0.04 0.05 -0.04 1.64 1.63 1nshB1 LEU 56 HB3 -0.04 0.03 0.11 -0.04 1.64 1.71 1nshB1 LEU 56 HG -0.08 0.02 -0.43 -0.04 1.64 1.11 1nshB1 LEU 56 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 1nshB1 LEU 56 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1nshB1 ASP 57 H -0.04 0.13 -0.31 -0.55 8.40 7.64 1nshB1 ASP 57 HA -0.06 0.07 0.47 -0.75 4.63 4.36 1nshB1 ASP 57 HB2 -0.03 0.02 0.16 -0.04 2.71 2.81 1nshB1 ASP 57 HB3 -0.03 0.11 0.11 -0.04 2.70 2.85 1nshB1 ARG 58 H -0.04 0.15 -0.64 -0.55 8.46 7.37 1nshB1 ARG 58 HA -0.03 0.07 0.48 -0.75 4.34 4.11 1nshB1 ARG 58 HB2 -0.03 0.31 0.14 -0.04 1.90 2.29 1nshB1 ARG 58 HB3 -0.02 -0.04 -0.06 -0.04 1.80 1.64 1nshB1 ARG 58 HG2 0.00 -0.10 0.04 -0.04 1.67 1.58 1nshB1 ARG 58 HG3 -0.00 0.04 0.13 -0.04 1.67 1.79 1nshB1 ARG 58 HD2 0.01 0.04 0.04 -0.04 3.22 3.27 1nshB1 ARG 58 HD3 0.03 -0.08 0.02 -0.04 3.22 3.14 1nshB1 MET 59 H -0.09 0.36 -0.18 -0.55 8.47 8.02 1nshB1 MET 59 HA -0.09 0.09 0.31 -0.75 4.52 4.08 1nshB1 MET 59 HB2 -0.28 -0.15 0.04 -0.04 2.15 1.72 1nshB1 MET 59 HB3 -0.17 0.36 0.27 -0.04 2.03 2.45 1nshB1 MET 59 HG2 -0.17 0.24 0.27 -0.04 2.63 2.93 1nshB1 MET 59 HG3 -0.18 -0.20 0.05 -0.04 2.56 2.19 1nshB1 MET 59 HE3 -0.50 0.08 -0.16 -0.04 2.10 1.49 1nshB1 MET 60 H -0.14 0.35 -0.24 -0.55 8.47 7.89 1nshB1 MET 60 HA -0.09 0.01 0.37 -0.75 4.52 4.05 1nshB1 MET 60 HB2 -0.09 0.14 0.03 -0.04 2.15 2.18 1nshB1 MET 60 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.87 1nshB1 MET 60 HG2 -0.27 -0.07 -0.04 -0.04 2.63 2.21 1nshB1 MET 60 HG3 -0.19 0.13 0.03 -0.04 2.56 2.49 1nshB1 MET 60 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.05 1nshB1 LYS 61 H -0.06 0.17 -0.73 -0.55 8.42 7.25 1nshB1 LYS 61 HA -0.03 0.04 0.41 -0.75 4.32 3.99 1nshB1 LYS 61 HB2 -0.03 0.37 0.32 -0.04 1.87 2.48 1nshB1 LYS 61 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.81 1nshB1 LYS 61 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1nshB1 LYS 61 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.39 1nshB1 LYS 61 HD2 -0.04 0.22 -0.01 -0.04 1.69 1.82 1nshB1 LYS 61 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.51 1nshB1 LYS 61 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1nshB1 LYS 61 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 1nshB1 LYS 62 H -0.02 0.63 0.03 -0.55 8.42 8.50 1nshB1 LYS 62 HA 0.00 0.06 0.41 -0.75 4.32 4.03 1nshB1 LYS 62 HB2 -0.02 0.13 0.07 -0.04 1.87 2.01 1nshB1 LYS 62 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 1nshB1 LYS 62 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 1nshB1 LYS 62 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1nshB1 LYS 62 HD2 0.00 0.01 0.09 -0.04 1.69 1.75 1nshB1 LYS 62 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1nshB1 LYS 62 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 1nshB1 LYS 62 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.00 1nshB1 LEU 63 H -0.03 0.17 -0.93 -0.55 8.37 7.03 1nshB1 LEU 63 HA -0.00 -0.02 0.31 -0.75 4.35 3.88 1nshB1 LEU 63 HB2 -0.03 0.15 0.07 -0.04 1.64 1.79 1nshB1 LEU 63 HB3 -0.03 0.28 0.00 -0.04 1.64 1.86 1nshB1 LEU 63 HG 0.03 -0.05 0.10 -0.04 1.64 1.67 1nshB1 LEU 63 HD13 0.03 -0.05 -0.06 -0.04 0.93 0.80 1nshB1 LEU 63 HD23 0.02 0.03 -0.16 -0.04 0.89 0.74 1nshB1 ASP 64 H -0.00 0.34 -0.83 -0.55 8.40 7.36 1nshB1 ASP 64 HA 0.00 0.01 0.31 -0.75 4.63 4.20 1nshB1 ASP 64 HB2 0.01 -0.02 -0.30 -0.04 2.71 2.35 1nshB1 ASP 64 HB3 0.01 0.05 0.41 -0.04 2.70 3.13 1nshB1 LEU 65 H 0.01 0.45 -0.31 -0.55 8.37 7.98 1nshB1 LEU 65 HA 0.02 -0.09 0.24 -0.75 4.35 3.76 1nshB1 LEU 65 HB2 0.00 0.19 0.19 -0.04 1.64 1.98 1nshB1 LEU 65 HB3 0.00 -0.22 0.14 -0.04 1.64 1.53 1nshB1 LEU 65 HG -0.01 -0.11 -0.75 -0.04 1.64 0.73 1nshB1 LEU 65 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 1nshB1 LEU 65 HD23 -0.01 -0.07 -0.01 -0.04 0.89 0.75 1nshB1 ASN 66 H 0.01 0.01 0.10 -0.55 8.53 8.10 1nshB1 ASN 66 HA 0.01 -0.05 0.39 -0.75 4.76 4.35 1nshB1 ASN 66 HB2 0.01 0.33 -0.26 -0.04 2.88 2.92 1nshB1 ASN 66 HB3 0.01 -0.00 -0.03 -0.04 2.79 2.73 1nshB1 ASN 66 HD21 0.00 0.16 -0.17 -0.04 7.03 6.98 1nshB1 ASN 66 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1nshB1 SER 67 H 0.01 0.12 0.10 -0.55 8.46 8.15 1nshB1 SER 67 HA 0.02 -0.09 0.39 -0.75 4.49 4.05 1nshB1 SER 67 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1nshB1 SER 67 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1nshB1 ASP 68 H 0.02 0.00 0.41 -0.55 8.40 8.29 1nshB1 ASP 68 HA 0.01 0.19 0.94 -0.75 4.63 5.02 1nshB1 ASP 68 HB2 0.01 -0.04 0.03 -0.04 2.71 2.67 1nshB1 ASP 68 HB3 0.01 0.09 -0.11 -0.04 2.70 2.65 1nshB1 GLY 69 H 0.02 -0.04 0.24 -0.55 8.43 8.11 1nshB1 GLY 69 HA2 0.02 0.02 0.35 -0.51 4.01 3.90 1nshB1 GLY 69 HA3 0.02 0.10 0.47 -0.51 4.01 4.10 1nshB1 GLN 70 H 0.03 -0.10 0.18 -0.55 8.47 8.03 1nshB1 GLN 70 HA 0.04 -0.06 0.36 -0.75 4.36 3.95 1nshB1 GLN 70 HB2 0.03 0.12 -0.43 -0.04 2.15 1.84 1nshB1 GLN 70 HB3 0.05 -0.12 0.14 -0.04 2.02 2.05 1nshB1 GLN 70 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 1nshB1 GLN 70 HG3 0.01 0.02 -0.06 -0.04 2.39 2.31 1nshB1 GLN 70 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1nshB1 GLN 70 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.53 1nshB1 LEU 71 H 0.09 0.21 -0.01 -0.55 8.37 8.10 1nshB1 LEU 71 HA 0.11 0.15 0.35 -0.75 4.35 4.20 1nshB1 LEU 71 HB2 0.16 -0.11 -0.11 -0.04 1.64 1.54 1nshB1 LEU 71 HB3 0.32 -0.13 0.22 -0.04 1.64 2.01 1nshB1 LEU 71 HG 0.16 -0.09 -0.22 -0.04 1.64 1.45 1nshB1 LEU 71 HD13 0.28 0.04 -0.09 -0.04 0.93 1.12 1nshB1 LEU 71 HD23 0.10 0.04 -0.17 -0.04 0.89 0.82 1nshB1 ASP 72 H 0.26 0.16 0.19 -0.55 8.40 8.46 1nshB1 ASP 72 HA 0.04 0.22 0.37 -0.75 4.63 4.51 1nshB1 ASP 72 HB2 0.01 -0.08 0.28 -0.04 2.71 2.87 1nshB1 ASP 72 HB3 0.04 0.63 0.17 -0.04 2.70 3.50 1nshB1 PHE 73 H -0.07 0.24 0.18 -0.55 8.34 8.14 1nshB1 PHE 73 HA -0.90 0.16 0.52 -0.75 4.62 3.65 1nshB1 PHE 73 HB2 -0.22 0.09 0.19 -0.04 3.15 3.17 1nshB1 PHE 73 HB3 -0.17 -0.07 0.17 -0.04 3.06 2.95 1nshB1 PHE 73 HD2 -0.19 -0.02 0.02 -0.04 7.28 7.05 1nshB1 PHE 73 HE2 -0.08 0.00 -0.01 -0.04 7.38 7.25 1nshB1 PHE 73 HZ -0.05 0.01 -0.03 -0.04 7.32 7.21 1nshB1 GLN 74 H 0.01 0.19 0.09 -0.55 8.47 8.21 1nshB1 GLN 74 HA -0.03 0.10 0.46 -0.75 4.36 4.13 1nshB1 GLN 74 HB2 -0.09 0.05 0.09 -0.04 2.15 2.17 1nshB1 GLN 74 HB3 -0.03 0.05 0.04 -0.04 2.02 2.05 1nshB1 GLN 74 HG2 -0.05 0.09 -0.03 -0.04 2.40 2.36 1nshB1 GLN 74 HG3 -0.02 0.03 -0.18 -0.04 2.39 2.18 1nshB1 GLN 74 HE21 -0.08 0.03 -0.03 -0.04 6.97 6.84 1nshB1 GLN 74 HE22 -0.13 0.02 -0.00 -0.04 7.69 7.54 1nshB1 GLU 75 H 0.02 0.07 -0.38 -0.55 8.60 7.75 1nshB1 GLU 75 HA 0.05 0.15 0.27 -0.75 4.29 4.01 1nshB1 GLU 75 HB2 0.06 -0.07 -0.09 -0.04 2.09 1.95 1nshB1 GLU 75 HB3 0.16 -0.01 -0.10 -0.04 1.99 2.00 1nshB1 GLU 75 HG2 0.06 0.02 0.01 -0.04 2.34 2.40 1nshB1 GLU 75 HG3 0.04 0.08 0.01 -0.04 2.34 2.43 1nshB1 PHE 76 H 0.18 0.30 -0.44 -0.55 8.34 7.83 1nshB1 PHE 76 HA 0.50 0.06 0.49 -0.75 4.62 4.92 1nshB1 PHE 76 HB2 0.08 0.04 0.14 -0.04 3.15 3.37 1nshB1 PHE 76 HB3 0.02 0.12 0.11 -0.04 3.06 3.27 1nshB1 PHE 76 HD2 -0.16 -0.05 -0.11 -0.04 7.28 6.92 1nshB1 PHE 76 HE2 -0.66 0.03 -0.04 -0.04 7.38 6.67 1nshB1 PHE 76 HZ -1.86 0.07 -0.10 -0.04 7.32 5.39 1nshB1 LEU 77 H 0.20 0.34 -0.04 -0.55 8.37 8.31 1nshB1 LEU 77 HA 0.18 0.03 0.41 -0.75 4.35 4.21 1nshB1 LEU 77 HB2 0.02 -0.02 0.22 -0.04 1.64 1.82 1nshB1 LEU 77 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 1nshB1 LEU 77 HG 0.10 0.04 -0.00 -0.04 1.64 1.73 1nshB1 LEU 77 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.67 1nshB1 LEU 77 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1nshB1 ASN 78 H 0.07 1.06 -0.19 -0.55 8.53 8.93 1nshB1 ASN 78 HA -0.01 0.02 0.49 -0.75 4.76 4.51 1nshB1 ASN 78 HB2 -0.01 -0.04 -0.02 -0.04 2.88 2.77 1nshB1 ASN 78 HB3 0.01 0.09 -0.05 -0.04 2.79 2.80 1nshB1 ASN 78 HD21 -0.04 0.05 -0.16 -0.04 7.03 6.84 1nshB1 ASN 78 HD22 -0.03 -0.08 -0.04 -0.04 7.74 7.55 1nshB1 LEU 79 H 0.05 0.53 -0.17 -0.55 8.37 8.24 1nshB1 LEU 79 HA -0.16 -0.03 0.39 -0.75 4.35 3.79 1nshB1 LEU 79 HB2 0.05 -0.06 0.36 -0.04 1.64 1.96 1nshB1 LEU 79 HB3 -0.90 -0.05 -0.02 -0.04 1.64 0.63 1nshB1 LEU 79 HG 0.13 -0.17 -0.21 -0.04 1.64 1.35 1nshB1 LEU 79 HD13 -0.54 -0.04 -0.22 -0.04 0.93 0.08 1nshB1 LEU 79 HD23 -0.05 -0.05 -0.11 -0.04 0.89 0.64 1nshB1 ILE 80 H 0.10 0.96 0.09 -0.55 8.25 8.85 1nshB1 ILE 80 HA -0.04 0.06 0.48 -0.75 4.18 3.92 1nshB1 ILE 80 HB 0.39 -0.00 0.09 -0.04 1.89 2.32 1nshB1 ILE 80 HG12 0.07 -0.02 0.05 -0.04 1.49 1.55 1nshB1 ILE 80 HG13 0.38 0.02 -0.01 -0.04 1.21 1.56 1nshB1 ILE 80 HG23 0.24 0.02 -0.04 -0.04 0.93 1.10 1nshB1 ILE 80 HD13 0.07 -0.00 -0.12 -0.04 0.88 0.79 1nshB1 GLY 81 H 0.08 0.41 -0.13 -0.55 8.43 8.25 1nshB1 GLY 81 HA2 0.02 -0.06 0.41 -0.51 4.01 3.86 1nshB1 GLY 81 HA3 0.01 0.22 0.42 -0.51 4.01 4.15 1nshB1 GLY 82 H -0.02 0.58 -0.25 -0.55 8.43 8.20 1nshB1 GLY 82 HA2 -0.05 -0.04 0.34 -0.51 4.01 3.74 1nshB1 GLY 82 HA3 -0.05 0.16 0.30 -0.51 4.01 3.91 1nshB1 LEU 83 H -0.04 0.33 -0.59 -0.55 8.37 7.52 1nshB1 LEU 83 HA -0.01 0.04 0.41 -0.75 4.35 4.03 1nshB1 LEU 83 HB2 -0.10 0.09 0.11 -0.04 1.64 1.70 1nshB1 LEU 83 HB3 -0.08 -0.09 0.01 -0.04 1.64 1.43 1nshB1 LEU 83 HG -0.10 0.19 0.40 -0.04 1.64 2.09 1nshB1 LEU 83 HD13 -0.15 -0.06 -0.05 -0.04 0.93 0.64 1nshB1 LEU 83 HD23 -0.11 -0.05 -0.04 -0.04 0.89 0.64 1nshB1 ALA 84 H 0.03 0.55 -0.05 -0.55 8.40 8.38 1nshB1 ALA 84 HA 0.35 -0.09 0.46 -0.75 4.34 4.31 1nshB1 ALA 84 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1nshB1 VAL 85 H 0.02 0.45 -0.42 -0.55 8.24 7.74 1nshB1 VAL 85 HA 0.10 -0.04 0.68 -0.75 4.13 4.12 1nshB1 VAL 85 HB -0.11 0.06 -0.01 -0.04 2.12 2.02 1nshB1 VAL 85 HG13 -0.39 -0.02 0.02 -0.04 0.97 0.54 1nshB1 VAL 85 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 1nshB1 ALA 86 H 0.05 0.32 -0.28 -0.55 8.40 7.95 1nshB1 ALA 86 HA 0.08 0.14 0.88 -0.75 4.34 4.69 1nshB1 ALA 86 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 1nshB1 CYS 87 H 0.12 0.04 -0.17 -0.55 8.50 7.94 1nshB1 CYS 87 HA 0.08 0.09 0.60 -0.75 4.58 4.60 1nshB1 CYS 87 HB2 0.12 0.01 -0.24 -0.04 2.97 2.82 1nshB1 CYS 87 HB3 0.26 -0.09 -0.09 -0.04 2.97 3.01 1nshB1 HIS 88 H 0.21 0.14 0.26 -0.55 8.41 8.47 1nshB1 HIS 88 HA 0.17 0.08 0.58 -0.75 4.63 4.71 1nshB1 HIS 88 HB2 0.09 0.03 0.35 -0.04 3.26 3.70 1nshB1 HIS 88 HB3 0.10 0.01 -0.03 -0.04 3.20 3.23 1nshB1 HIS 88 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1nshB1 HIS 88 HE1 0.29 0.00 -0.01 -0.04 7.75 7.99 1nshB1 GLU 89 H 0.21 0.14 0.14 -0.55 8.60 8.54 1nshB1 GLU 89 HA 0.09 -0.00 0.38 -0.75 4.29 4.01 1nshB1 GLU 89 HB2 0.08 0.03 0.14 -0.04 2.09 2.30 1nshB1 GLU 89 HB3 0.10 -0.02 0.23 -0.04 1.99 2.26 1nshB1 GLU 89 HG2 0.06 0.02 -0.02 -0.04 2.34 2.36 1nshB1 GLU 89 HG3 0.05 0.02 -0.00 -0.04 2.34 2.36 1nshB1 SER 90 H 0.14 0.25 0.38 -0.55 8.46 8.68 1nshB1 SER 90 HA 0.10 0.17 0.69 -0.75 4.49 4.69 1nshB1 SER 90 HB2 0.16 0.07 -0.02 -0.04 3.95 4.12 1nshB1 SER 90 HB3 0.15 -0.01 -0.05 -0.04 3.93 3.97 1nshB1 PHE 91 H 0.23 0.20 0.27 -0.55 8.34 8.49 1nshB1 PHE 91 HA 0.02 0.25 0.90 -0.75 4.62 5.04 1nshB1 PHE 91 HB2 0.03 -0.09 0.16 -0.04 3.15 3.22 1nshB1 PHE 91 HB3 0.03 0.27 0.11 -0.04 3.06 3.43 1nshB1 PHE 91 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 1nshB1 PHE 91 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1nshB1 PHE 91 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 1nshB1 VAL 92 H 0.18 0.15 0.16 -0.55 8.24 8.18 1nshB1 VAL 92 HA 0.08 0.17 0.42 -0.75 4.13 4.05 1nshB1 VAL 92 HB 0.06 0.03 -0.09 -0.04 2.12 2.08 1nshB1 VAL 92 HG13 0.10 0.03 -0.14 -0.04 0.97 0.91 1nshB1 VAL 92 HG23 0.09 -0.06 -0.27 -0.04 0.95 0.67 1nshB1 LYS 93 H 0.06 -0.03 -0.44 -0.55 8.42 7.45 1nshB1 LYS 93 HA 0.01 0.21 0.62 -0.75 4.32 4.41 1nshB1 LYS 93 HB2 0.05 -0.17 -0.04 -0.04 1.87 1.68 1nshB1 LYS 93 HB3 0.02 0.06 0.07 -0.04 1.79 1.89 1nshB1 LYS 93 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1nshB1 LYS 93 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 1nshB1 LYS 93 HD2 0.04 -0.06 -0.52 -0.04 1.69 1.10 1nshB1 LYS 93 HD3 0.04 0.01 -0.18 -0.04 1.68 1.51 1nshB1 LYS 93 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1nshB1 LYS 93 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 1nshB1 ALA 94 H -0.03 0.30 -0.78 -0.55 8.40 7.35 1nshB1 ALA 94 HA -0.05 0.07 0.43 -0.75 4.34 4.04 1nshB1 ALA 94 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.28 1nshB1 ALA 95 H -0.05 0.13 -0.12 -0.55 8.40 7.81 1nshB1 ALA 95 HA -0.11 0.13 0.85 -0.75 4.34 4.46 1nshB1 ALA 95 HB3 -0.09 0.07 0.12 -0.04 1.41 1.47 1nshB1 PRO 96 HA -0.01 0.08 0.37 -0.51 4.44 4.38 1nshB1 PRO 96 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 1nshB1 PRO 96 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 1nshB1 PRO 96 HG2 -0.02 0.03 -0.00 -0.04 2.03 1.99 1nshB1 PRO 96 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 1nshB1 PRO 96 HD2 -0.05 0.13 0.00 -0.04 3.68 3.72 1nshB1 PRO 96 HD3 -0.05 -0.01 -0.39 -0.04 3.65 3.16 1nshB1 PRO 97 HA -0.00 0.10 0.45 -0.51 4.44 4.47 1nshB1 PRO 97 HB2 -0.01 0.00 -0.04 -0.04 2.28 2.19 1nshB1 PRO 97 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 1nshB1 PRO 97 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.97 1nshB1 PRO 97 HG3 -0.02 0.03 0.02 -0.04 2.03 2.01 1nshB1 PRO 97 HD2 -0.04 0.03 -0.09 -0.04 3.68 3.54 1nshB1 PRO 97 HD3 -0.02 0.10 0.09 -0.04 3.65 3.78 1nshB1 GLN 98 H -0.02 0.05 -0.43 -0.55 8.47 7.53 1nshB1 GLN 98 HA 0.01 -0.08 0.36 -0.75 4.36 3.90 1nshB1 GLN 98 HB2 -0.02 -0.09 0.12 -0.04 2.15 2.12 1nshB1 GLN 98 HB3 0.02 0.17 0.17 -0.04 2.02 2.35 1nshB1 GLN 98 HG2 0.06 0.08 -0.03 -0.04 2.40 2.46 1nshB1 GLN 98 HG3 0.07 -0.07 0.02 -0.04 2.39 2.38 1nshB1 GLN 98 HE21 0.06 0.10 -0.24 -0.04 6.97 6.85 1nshB1 GLN 98 HE22 0.10 -0.07 -0.06 -0.04 7.69 7.62 1nshB1 LYS 99 H 0.02 0.02 0.24 -0.55 8.42 8.16 1nshB1 LYS 99 HA 0.03 0.17 0.59 -0.75 4.32 4.36 1nshB1 LYS 99 HB2 0.03 -0.02 0.12 -0.04 1.87 1.95 1nshB1 LYS 99 HB3 0.04 -0.05 0.14 -0.04 1.79 1.88 1nshB1 LYS 99 HG2 0.02 -0.06 0.08 -0.04 1.46 1.46 1nshB1 LYS 99 HG3 0.02 0.15 -0.01 -0.04 1.46 1.57 1nshB1 LYS 99 HD2 0.01 0.07 0.06 -0.04 1.69 1.79 1nshB1 LYS 99 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 1nshB1 LYS 99 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1nshB1 LYS 99 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1nshB1 ARG 100 H 0.05 0.12 0.14 -0.55 8.46 8.23 1nshB1 ARG 100 HA 0.09 0.13 0.67 -0.75 4.34 4.47 1nshB1 ARG 100 HB2 0.06 0.00 0.02 -0.04 1.90 1.95 1nshB1 ARG 100 HB3 0.05 0.05 0.08 -0.04 1.80 1.93 1nshB1 ARG 100 HG2 0.05 -0.04 0.19 -0.04 1.67 1.83 1nshB1 ARG 100 HG3 0.06 0.00 -0.03 -0.04 1.67 1.67 1nshB1 ARG 100 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1nshB1 ARG 100 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1nshB1 PHE 101 H 0.18 0.19 0.07 -0.55 8.34 8.23 1nshB1 PHE 101 HA 0.01 0.04 0.18 -0.75 4.62 4.10 1nshB1 PHE 101 HB2 0.00 -0.06 -0.32 -0.04 3.15 2.74 1nshB1 PHE 101 HB3 0.00 0.13 0.13 -0.04 3.06 3.28 1nshB1 PHE 101 HD2 0.00 0.00 0.02 -0.04 7.28 7.26 1nshB1 PHE 101 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 1nshB1 PHE 101 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.27