============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 -7.831 -3.075 13.549 -99.200 -91.000 TYR 11 0.840 -1.588 -15.975 7.484 -99.200 -91.000 PHE 18 1.000 10.297 -9.261 5.457 -99.200 -91.000 PHE 20 1.000 16.305 -2.305 9.057 -99.200 -91.000 HIS 29 0.900 7.918 14.770 -0.820 -99.200 -91.000 TYR 38 0.840 10.185 -13.037 2.586 -99.200 -91.000 PHE 70 1.000 -1.693 -10.979 3.927 -99.200 -91.000 PHE 88 1.000 5.592 16.719 11.913 -99.200 -91.000 TYR 92 0.840 13.120 6.240 19.162 -99.200 -91.000 HIS 104 0.900 17.725 3.668 11.516 -99.200 -91.000 HIS 105 0.900 18.928 6.302 14.963 -99.200 -91.000 TRP 106 1.040 14.798 8.894 10.243 -99.200 -91.000 TRP6 106 1.020 15.381 11.078 9.436 -99.200 -91.000 HIS 107 0.900 16.757 11.000 17.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6nA1 ILE 1 HA 0.02 -0.06 0.26 -0.75 4.18 3.65 1s6nA1 ILE 1 HB 0.01 -0.05 -0.06 -0.04 1.89 1.75 1s6nA1 ILE 1 HG12 0.04 0.00 0.06 -0.04 1.49 1.55 1s6nA1 ILE 1 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 1s6nA1 ILE 1 HG23 0.03 -0.01 0.01 -0.04 0.93 0.92 1s6nA1 ILE 1 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 1s6nA1 SER 2 H 0.02 0.11 0.10 -0.55 8.46 8.15 1s6nA1 SER 2 HA 0.02 0.13 0.71 -0.75 4.49 4.59 1s6nA1 SER 2 HB2 0.02 0.08 -0.46 -0.04 3.95 3.56 1s6nA1 SER 2 HB3 0.03 -0.13 0.04 -0.04 3.93 3.84 1s6nA1 GLU 3 H 0.02 0.22 0.16 -0.55 8.60 8.46 1s6nA1 GLU 3 HA 0.06 0.17 0.73 -0.75 4.29 4.49 1s6nA1 GLU 3 HB2 0.04 -0.12 0.12 -0.04 2.09 2.09 1s6nA1 GLU 3 HB3 0.03 0.11 -0.08 -0.04 1.99 2.01 1s6nA1 GLU 3 HG2 -0.01 -0.26 -0.23 -0.04 2.34 1.80 1s6nA1 GLU 3 HG3 0.00 0.06 -0.06 -0.04 2.34 2.30 1s6nA1 PHE 4 H 0.17 0.12 0.17 -0.55 8.34 8.24 1s6nA1 PHE 4 HA 0.00 0.23 0.72 -0.75 4.62 4.82 1s6nA1 PHE 4 HB2 0.00 0.08 0.10 -0.04 3.15 3.29 1s6nA1 PHE 4 HB3 0.00 -0.05 0.20 -0.04 3.06 3.16 1s6nA1 PHE 4 HD2 -0.00 0.03 0.02 -0.04 7.28 7.29 1s6nA1 PHE 4 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.36 1s6nA1 PHE 4 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 1s6nA1 GLN 5 H 0.02 0.10 0.12 -0.55 8.47 8.16 1s6nA1 GLN 5 HA -0.47 0.05 0.21 -0.75 4.36 3.40 1s6nA1 GLN 5 HB2 -0.07 0.09 0.04 -0.04 2.15 2.17 1s6nA1 GLN 5 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1s6nA1 GLN 5 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 1s6nA1 GLN 5 HG3 -0.01 0.08 -0.02 -0.04 2.39 2.40 1s6nA1 GLN 5 HE21 0.03 0.06 0.01 -0.04 6.97 7.02 1s6nA1 GLN 5 HE22 0.05 0.01 0.04 -0.04 7.69 7.75 1s6nA1 LEU 6 H -0.09 -0.02 -0.40 -0.55 8.37 7.32 1s6nA1 LEU 6 HA -0.07 0.11 0.48 -0.75 4.35 4.12 1s6nA1 LEU 6 HB2 -0.03 -0.07 0.01 -0.04 1.64 1.51 1s6nA1 LEU 6 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.57 1s6nA1 LEU 6 HG -0.03 -0.02 -0.05 -0.04 1.64 1.51 1s6nA1 LEU 6 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.78 1s6nA1 LEU 6 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1s6nA1 LYS 7 H -0.13 0.14 -0.14 -0.55 8.42 7.74 1s6nA1 LYS 7 HA -0.06 0.09 0.64 -0.75 4.32 4.24 1s6nA1 LYS 7 HB2 -0.09 -0.02 0.14 -0.04 1.87 1.86 1s6nA1 LYS 7 HB3 -0.02 -0.00 0.14 -0.04 1.79 1.86 1s6nA1 LYS 7 HG2 -0.02 0.13 0.27 -0.04 1.46 1.80 1s6nA1 LYS 7 HG3 0.03 -0.02 0.16 -0.04 1.46 1.59 1s6nA1 LYS 7 HD2 -0.00 0.00 0.12 -0.04 1.69 1.77 1s6nA1 LYS 7 HD3 -0.02 -0.15 0.06 -0.04 1.68 1.53 1s6nA1 LYS 7 HE2 0.02 -0.04 0.12 -0.04 2.99 3.05 1s6nA1 LYS 7 HE3 0.01 0.07 0.23 -0.04 2.99 3.26 1s6nA1 GLY 8 H -0.47 0.48 -0.05 -0.55 8.43 7.85 1s6nA1 GLY 8 HA2 -0.68 -0.15 0.25 -0.51 4.01 2.92 1s6nA1 GLY 8 HA3 -0.27 0.21 0.09 -0.51 4.01 3.53 1s6nA1 THR 9 H -0.20 0.06 0.02 -0.55 8.28 7.61 1s6nA1 THR 9 HA -0.02 0.17 0.47 -0.75 4.39 4.25 1s6nA1 THR 9 HB 0.03 0.03 0.14 -0.04 4.32 4.49 1s6nA1 THR 9 HG23 0.13 0.00 0.02 -0.04 1.22 1.33 1s6nA1 THR 10 H -0.13 0.75 0.10 -0.55 8.28 8.45 1s6nA1 THR 10 HA -0.18 0.02 0.45 -0.75 4.39 3.93 1s6nA1 THR 10 HB -0.84 -0.05 -0.01 -0.04 4.32 3.38 1s6nA1 THR 10 HG23 -0.15 -0.01 -0.05 -0.04 1.22 0.96 1s6nA1 TYR 11 H -0.05 0.23 -0.19 -0.55 8.29 7.73 1s6nA1 TYR 11 HA -0.10 0.10 0.41 -0.75 4.56 4.21 1s6nA1 TYR 11 HB2 -0.39 0.10 -0.41 -0.04 3.06 2.32 1s6nA1 TYR 11 HB3 0.06 -0.01 -0.21 -0.04 2.98 2.78 1s6nA1 TYR 11 HD2 0.04 0.10 0.08 -0.04 7.15 7.33 1s6nA1 TYR 11 HE2 0.07 0.00 0.06 -0.04 6.85 6.95 1s6nA1 GLY 12 H -0.58 0.14 0.11 -0.55 8.43 7.55 1s6nA1 GLY 12 HA2 -0.02 0.10 0.61 -0.51 4.01 4.19 1s6nA1 GLY 12 HA3 -0.09 0.04 0.29 -0.51 4.01 3.73 1s6nA1 VAL 13 H 0.04 0.12 0.16 -0.55 8.24 8.01 1s6nA1 VAL 13 HA 0.10 0.31 0.52 -0.75 4.13 4.30 1s6nA1 VAL 13 HB 0.05 0.07 0.10 -0.04 2.12 2.29 1s6nA1 VAL 13 HG13 0.03 -0.03 0.13 -0.04 0.97 1.06 1s6nA1 VAL 13 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 1s6nA1 CYS 14 H 0.14 0.40 0.35 -0.55 8.50 8.84 1s6nA1 CYS 14 HA 0.07 0.07 0.45 -0.75 4.58 4.41 1s6nA1 CYS 14 HB2 0.08 0.03 0.06 -0.04 2.97 3.09 1s6nA1 CYS 14 HB3 0.13 0.02 -0.19 -0.04 2.97 2.89 1s6nA1 SER 15 H 0.07 0.06 0.03 -0.55 8.46 8.08 1s6nA1 SER 15 HA 0.19 0.18 0.28 -0.75 4.49 4.38 1s6nA1 SER 15 HB2 0.35 0.02 -0.12 -0.04 3.95 4.16 1s6nA1 SER 15 HB3 0.12 0.18 -0.05 -0.04 3.93 4.14 1s6nA1 LYS 16 H 0.05 0.13 0.07 -0.55 8.42 8.12 1s6nA1 LYS 16 HA 0.00 0.04 0.39 -0.75 4.32 4.00 1s6nA1 LYS 16 HB2 0.01 -0.07 -0.09 -0.04 1.87 1.69 1s6nA1 LYS 16 HB3 -0.03 0.13 0.05 -0.04 1.79 1.90 1s6nA1 LYS 16 HG2 -0.04 0.05 -0.18 -0.04 1.46 1.25 1s6nA1 LYS 16 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1s6nA1 LYS 16 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1s6nA1 LYS 16 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 1s6nA1 LYS 16 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 1s6nA1 LYS 16 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1s6nA1 ALA 17 H -0.22 0.60 0.31 -0.55 8.40 8.54 1s6nA1 ALA 17 HA -0.16 0.17 0.46 -0.75 4.34 4.06 1s6nA1 ALA 17 HB3 -0.26 0.00 -0.08 -0.04 1.41 1.03 1s6nA1 PHE 18 H -0.03 0.42 0.12 -0.55 8.34 8.30 1s6nA1 PHE 18 HA -0.23 0.23 0.85 -0.75 4.62 4.72 1s6nA1 PHE 18 HB2 -0.18 -0.03 -0.11 -0.04 3.15 2.79 1s6nA1 PHE 18 HB3 -0.18 -0.01 -0.10 -0.04 3.06 2.73 1s6nA1 PHE 18 HD2 -0.13 -0.06 -0.29 -0.04 7.28 6.75 1s6nA1 PHE 18 HE2 0.07 -0.00 -0.12 -0.04 7.38 7.29 1s6nA1 PHE 18 HZ 0.15 -0.02 -0.09 -0.04 7.32 7.33 1s6nA1 LYS 19 H 0.08 0.69 0.33 -0.55 8.42 8.97 1s6nA1 LYS 19 HA 0.02 0.07 0.56 -0.75 4.32 4.21 1s6nA1 LYS 19 HB2 0.02 0.06 0.03 -0.04 1.87 1.94 1s6nA1 LYS 19 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1s6nA1 LYS 19 HG2 0.08 0.09 -0.33 -0.04 1.46 1.26 1s6nA1 LYS 19 HG3 0.09 -0.06 0.04 -0.04 1.46 1.49 1s6nA1 LYS 19 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1s6nA1 LYS 19 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.56 1s6nA1 LYS 19 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 1s6nA1 LYS 19 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.91 1s6nA1 PHE 20 H 0.14 0.13 0.10 -0.55 8.34 8.16 1s6nA1 PHE 20 HA 0.04 0.09 0.64 -0.75 4.62 4.63 1s6nA1 PHE 20 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 1s6nA1 PHE 20 HB3 0.01 0.01 -0.19 -0.04 3.06 2.86 1s6nA1 PHE 20 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 1s6nA1 PHE 20 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.24 1s6nA1 PHE 20 HZ 0.02 0.01 -0.14 -0.04 7.32 7.17 1s6nA1 LEU 21 H 0.24 0.61 0.37 -0.55 8.37 9.04 1s6nA1 LEU 21 HA 0.09 0.16 0.74 -0.75 4.35 4.59 1s6nA1 LEU 21 HB2 0.09 -0.03 -0.33 -0.04 1.64 1.33 1s6nA1 LEU 21 HB3 0.08 -0.04 -0.24 -0.04 1.64 1.40 1s6nA1 LEU 21 HG 0.05 -0.02 -0.15 -0.04 1.64 1.48 1s6nA1 LEU 21 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1s6nA1 LEU 21 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1s6nA1 GLY 22 H 0.14 0.59 0.25 -0.55 8.43 8.86 1s6nA1 GLY 22 HA2 -0.01 0.11 0.77 -0.51 4.01 4.38 1s6nA1 GLY 22 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 1s6nA1 THR 23 H -0.15 0.12 0.10 -0.55 8.28 7.80 1s6nA1 THR 23 HA -0.53 0.06 0.57 -0.75 4.39 3.75 1s6nA1 THR 23 HB -1.16 0.08 0.11 -0.04 4.32 3.32 1s6nA1 THR 23 HG23 -0.66 -0.01 0.02 -0.04 1.22 0.54 1s6nA1 PRO 24 HA -0.02 0.23 0.23 -0.51 4.44 4.37 1s6nA1 PRO 24 HB2 0.04 -0.01 -0.19 -0.04 2.28 2.09 1s6nA1 PRO 24 HB3 0.01 0.00 -0.10 -0.04 2.02 1.89 1s6nA1 PRO 24 HG2 0.12 0.09 0.02 -0.04 2.03 2.21 1s6nA1 PRO 24 HG3 0.10 0.01 -0.03 -0.04 2.03 2.08 1s6nA1 PRO 24 HD2 -0.95 0.05 0.20 -0.04 3.68 2.94 1s6nA1 PRO 24 HD3 -0.08 0.12 0.15 -0.04 3.65 3.79 1s6nA1 ALA 25 H -0.03 0.60 0.30 -0.55 8.40 8.73 1s6nA1 ALA 25 HA 0.43 0.10 0.85 -0.75 4.34 4.96 1s6nA1 ALA 25 HB3 0.09 0.02 0.05 -0.04 1.41 1.54 1s6nA1 ASP 26 H -0.84 0.14 0.15 -0.55 8.40 7.30 1s6nA1 ASP 26 HA -0.61 0.23 0.72 -0.75 4.63 4.21 1s6nA1 ASP 26 HB2 -2.08 0.03 0.08 -0.04 2.71 0.69 1s6nA1 ASP 26 HB3 -0.71 -0.02 0.13 -0.04 2.70 2.06 1s6nA1 THR 27 H -0.21 0.75 0.34 -0.55 8.28 8.62 1s6nA1 THR 27 HA -0.02 0.16 0.42 -0.75 4.39 4.20 1s6nA1 THR 27 HB 0.00 0.06 0.10 -0.04 4.32 4.44 1s6nA1 THR 27 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.96 1s6nA1 GLY 28 H -0.08 0.11 -0.29 -0.55 8.43 7.62 1s6nA1 GLY 28 HA2 -0.02 0.04 0.29 -0.51 4.01 3.80 1s6nA1 GLY 28 HA3 -0.02 0.16 0.50 -0.51 4.01 4.13 1s6nA1 HIS 29 H 0.15 -0.00 -0.76 -0.55 8.41 7.26 1s6nA1 HIS 29 HA -0.01 0.20 0.62 -0.75 4.63 4.69 1s6nA1 HIS 29 HB2 -0.05 -0.08 -0.02 -0.04 3.26 3.08 1s6nA1 HIS 29 HB3 -0.03 0.04 0.11 -0.04 3.20 3.27 1s6nA1 HIS 29 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 1s6nA1 HIS 29 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1s6nA1 GLY 30 H -0.02 -0.04 -0.34 -0.55 8.43 7.49 1s6nA1 GLY 30 HA2 -0.07 0.05 0.21 -0.51 4.01 3.68 1s6nA1 GLY 30 HA3 -0.04 0.20 0.62 -0.51 4.01 4.29 1s6nA1 THR 31 H -0.07 -0.11 -0.15 -0.55 8.28 7.40 1s6nA1 THR 31 HA -0.16 0.27 0.75 -0.75 4.39 4.50 1s6nA1 THR 31 HB -0.10 0.12 0.09 -0.04 4.32 4.39 1s6nA1 THR 31 HG23 -0.06 0.02 -0.21 -0.04 1.22 0.93 1s6nA1 VAL 32 H -0.17 0.81 0.38 -0.55 8.24 8.70 1s6nA1 VAL 32 HA -0.31 0.18 0.71 -0.75 4.13 3.96 1s6nA1 VAL 32 HB -0.24 -0.02 -0.24 -0.04 2.12 1.59 1s6nA1 VAL 32 HG13 -0.87 -0.01 -0.35 -0.04 0.97 -0.30 1s6nA1 VAL 32 HG23 -0.15 -0.00 -0.13 -0.04 0.95 0.63 1s6nA1 VAL 33 H -0.13 0.72 0.28 -0.55 8.24 8.55 1s6nA1 VAL 33 HA -0.05 0.17 0.89 -0.75 4.13 4.38 1s6nA1 VAL 33 HB -0.03 0.01 -0.05 -0.04 2.12 2.01 1s6nA1 VAL 33 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1s6nA1 VAL 33 HG23 -0.04 0.02 0.07 -0.04 0.95 0.95 1s6nA1 LEU 34 H -0.01 0.77 0.34 -0.55 8.37 8.92 1s6nA1 LEU 34 HA 0.03 0.22 0.61 -0.75 4.35 4.45 1s6nA1 LEU 34 HB2 0.02 -0.08 -0.25 -0.04 1.64 1.28 1s6nA1 LEU 34 HB3 0.03 0.06 0.05 -0.04 1.64 1.73 1s6nA1 LEU 34 HG 0.22 0.04 -0.01 -0.04 1.64 1.85 1s6nA1 LEU 34 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 1s6nA1 LEU 34 HD23 0.11 -0.01 -0.32 -0.04 0.89 0.64 1s6nA1 GLU 35 H 0.10 0.86 0.33 -0.55 8.60 9.34 1s6nA1 GLU 35 HA 0.07 0.30 1.09 -0.75 4.29 5.00 1s6nA1 GLU 35 HB2 0.04 -0.01 -0.11 -0.04 2.09 1.97 1s6nA1 GLU 35 HB3 0.07 -0.14 0.07 -0.04 1.99 1.95 1s6nA1 GLU 35 HG2 0.06 0.05 -0.26 -0.04 2.34 2.15 1s6nA1 GLU 35 HG3 0.05 0.01 -0.53 -0.04 2.34 1.82 1s6nA1 LEU 36 H 0.10 0.71 0.35 -0.55 8.37 8.98 1s6nA1 LEU 36 HA 0.14 0.04 1.00 -0.75 4.35 4.78 1s6nA1 LEU 36 HB2 0.22 0.02 -0.02 -0.04 1.64 1.82 1s6nA1 LEU 36 HB3 0.24 0.08 0.04 -0.04 1.64 1.96 1s6nA1 LEU 36 HG 0.01 -0.04 -0.45 -0.04 1.64 1.12 1s6nA1 LEU 36 HD13 -0.15 0.01 -0.17 -0.04 0.93 0.59 1s6nA1 LEU 36 HD23 -0.41 -0.01 -0.30 -0.04 0.89 0.12 1s6nA1 GLN 37 H 0.11 0.79 0.35 -0.55 8.47 9.17 1s6nA1 GLN 37 HA 0.07 0.26 0.86 -0.75 4.36 4.79 1s6nA1 GLN 37 HB2 0.03 0.10 0.02 -0.04 2.15 2.26 1s6nA1 GLN 37 HB3 0.05 -0.07 -0.01 -0.04 2.02 1.95 1s6nA1 GLN 37 HG2 0.05 0.04 -0.06 -0.04 2.40 2.39 1s6nA1 GLN 37 HG3 0.01 -0.03 -0.28 -0.04 2.39 2.05 1s6nA1 GLN 37 HE21 0.01 0.08 -0.14 -0.04 6.97 6.88 1s6nA1 GLN 37 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.56 1s6nA1 TYR 38 H 0.05 0.74 0.12 -0.55 8.29 8.65 1s6nA1 TYR 38 HA -0.48 0.13 0.87 -0.75 4.56 4.32 1s6nA1 TYR 38 HB2 -0.40 -0.04 0.07 -0.04 3.06 2.65 1s6nA1 TYR 38 HB3 -0.23 -0.12 0.23 -0.04 2.98 2.82 1s6nA1 TYR 38 HD2 -0.69 -0.04 -0.08 -0.04 7.15 6.30 1s6nA1 TYR 38 HE2 -0.22 -0.04 -0.07 -0.04 6.85 6.49 1s6nA1 THR 39 H -0.33 0.29 -0.07 -0.55 8.28 7.62 1s6nA1 THR 39 HA -0.04 0.08 0.15 -0.75 4.39 3.82 1s6nA1 THR 39 HB -0.06 -0.03 0.06 -0.04 4.32 4.25 1s6nA1 THR 39 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1s6nA1 GLY 40 H 0.01 0.35 -0.43 -0.55 8.43 7.82 1s6nA1 GLY 40 HA2 -0.00 0.11 0.72 -0.51 4.01 4.33 1s6nA1 GLY 40 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.73 1s6nA1 THR 41 H 0.03 0.11 0.14 -0.55 8.28 8.01 1s6nA1 THR 41 HA 0.01 0.21 0.62 -0.75 4.39 4.47 1s6nA1 THR 41 HB -0.01 -0.00 0.17 -0.04 4.32 4.44 1s6nA1 THR 41 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 1s6nA1 ASP 42 H 0.09 0.09 -0.18 -0.55 8.40 7.86 1s6nA1 ASP 42 HA 0.01 0.11 0.79 -0.75 4.63 4.79 1s6nA1 ASP 42 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 1s6nA1 ASP 42 HB3 0.02 0.02 -0.19 -0.04 2.70 2.50 1s6nA1 GLY 43 H 0.04 0.08 0.08 -0.55 8.43 8.08 1s6nA1 GLY 43 HA2 0.07 -0.01 0.11 -0.51 4.01 3.68 1s6nA1 GLY 43 HA3 0.13 0.20 0.59 -0.51 4.01 4.42 1s6nA1 PRO 44 HA -0.14 0.21 0.46 -0.51 4.44 4.46 1s6nA1 PRO 44 HB2 -0.13 0.01 0.08 -0.04 2.28 2.20 1s6nA1 PRO 44 HB3 -0.16 0.08 -0.19 -0.04 2.02 1.71 1s6nA1 PRO 44 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1s6nA1 PRO 44 HG3 -0.08 -0.17 -0.13 -0.04 2.03 1.62 1s6nA1 PRO 44 HD2 0.02 0.09 0.13 -0.04 3.68 3.87 1s6nA1 PRO 44 HD3 -0.02 -0.01 0.03 -0.04 3.65 3.62 1s6nA1 CYS 45 H -0.04 0.35 0.38 -0.55 8.50 8.63 1s6nA1 CYS 45 HA 0.16 0.07 0.64 -0.75 4.58 4.69 1s6nA1 CYS 45 HB2 0.14 0.10 -0.39 -0.04 2.97 2.78 1s6nA1 CYS 45 HB3 0.20 -0.02 -0.03 -0.04 2.97 3.07 1s6nA1 LYS 46 H 0.34 0.62 0.18 -0.55 8.42 9.01 1s6nA1 LYS 46 HA 0.30 0.00 0.70 -0.75 4.32 4.57 1s6nA1 LYS 46 HB2 0.27 -0.18 -0.43 -0.04 1.87 1.50 1s6nA1 LYS 46 HB3 0.15 -0.14 -0.33 -0.04 1.79 1.43 1s6nA1 LYS 46 HG2 0.15 0.04 0.07 -0.04 1.46 1.68 1s6nA1 LYS 46 HG3 0.07 -0.06 0.01 -0.04 1.46 1.45 1s6nA1 LYS 46 HD2 0.06 -0.19 -0.09 -0.04 1.69 1.42 1s6nA1 LYS 46 HD3 0.08 0.25 -0.22 -0.04 1.68 1.75 1s6nA1 LYS 46 HE2 0.01 -0.23 -0.10 -0.04 2.99 2.63 1s6nA1 LYS 46 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 1s6nA1 VAL 47 H 0.15 0.01 0.13 -0.55 8.24 7.98 1s6nA1 VAL 47 HA 0.05 0.09 0.27 -0.75 4.13 3.79 1s6nA1 VAL 47 HB 0.16 0.01 0.01 -0.04 2.12 2.26 1s6nA1 VAL 47 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.76 1s6nA1 VAL 47 HG23 -0.44 -0.02 -0.27 -0.04 0.95 0.18 1s6nA1 PRO 48 HA -0.02 0.18 0.51 -0.51 4.44 4.60 1s6nA1 PRO 48 HB2 -0.03 0.17 -0.06 -0.04 2.28 2.32 1s6nA1 PRO 48 HB3 -0.00 0.04 -0.05 -0.04 2.02 1.97 1s6nA1 PRO 48 HG2 -0.09 -0.08 0.05 -0.04 2.03 1.87 1s6nA1 PRO 48 HG3 -0.02 -0.03 -0.15 -0.04 2.03 1.79 1s6nA1 PRO 48 HD2 -0.09 0.00 -0.00 -0.04 3.68 3.56 1s6nA1 PRO 48 HD3 0.02 0.28 -0.02 -0.04 3.65 3.88 1s6nA1 ILE 49 H -0.05 0.50 0.23 -0.55 8.25 8.37 1s6nA1 ILE 49 HA -0.07 0.27 0.84 -0.75 4.18 4.46 1s6nA1 ILE 49 HB -0.18 -0.04 -0.08 -0.04 1.89 1.55 1s6nA1 ILE 49 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.25 1s6nA1 ILE 49 HG13 -0.06 0.12 0.09 -0.04 1.21 1.32 1s6nA1 ILE 49 HG23 -0.08 0.01 -0.06 -0.04 0.93 0.76 1s6nA1 ILE 49 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 1s6nA1 SER 50 H -0.01 0.62 0.32 -0.55 8.46 8.84 1s6nA1 SER 50 HA 0.00 0.17 0.76 -0.75 4.49 4.66 1s6nA1 SER 50 HB2 0.01 0.11 -0.25 -0.04 3.95 3.78 1s6nA1 SER 50 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 1s6nA1 SER 51 H 0.02 0.24 0.04 -0.55 8.46 8.21 1s6nA1 SER 51 HA 0.04 0.14 0.89 -0.75 4.49 4.81 1s6nA1 SER 51 HB2 -0.01 -0.00 -0.18 -0.04 3.95 3.72 1s6nA1 SER 51 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.84 1s6nA1 VAL 52 H 0.08 0.67 0.32 -0.55 8.24 8.77 1s6nA1 VAL 52 HA 0.06 0.08 0.93 -0.75 4.13 4.44 1s6nA1 VAL 52 HB 0.07 -0.05 0.00 -0.04 2.12 2.11 1s6nA1 VAL 52 HG13 0.05 0.09 -0.37 -0.04 0.97 0.70 1s6nA1 VAL 52 HG23 0.12 -0.04 -0.24 -0.04 0.95 0.75 1s6nA1 ALA 53 H 0.09 0.18 0.18 -0.55 8.40 8.30 1s6nA1 ALA 53 HA 0.12 0.33 0.55 -0.75 4.34 4.58 1s6nA1 ALA 53 HB3 0.08 0.05 0.07 -0.04 1.41 1.58 1s6nA1 SER 54 H 0.15 -0.05 -0.02 -0.55 8.46 7.99 1s6nA1 SER 54 HA 0.22 0.20 0.52 -0.75 4.49 4.68 1s6nA1 SER 54 HB2 0.06 -0.05 -0.03 -0.04 3.95 3.89 1s6nA1 SER 54 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1s6nA1 LEU 55 H 0.21 0.16 -0.13 -0.55 8.37 8.06 1s6nA1 LEU 55 HA 0.05 0.04 0.15 -0.75 4.35 3.84 1s6nA1 LEU 55 HB2 -0.57 0.00 -0.22 -0.04 1.64 0.80 1s6nA1 LEU 55 HB3 -0.18 0.11 0.10 -0.04 1.64 1.63 1s6nA1 LEU 55 HG 0.06 -0.03 -0.08 -0.04 1.64 1.55 1s6nA1 LEU 55 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1s6nA1 LEU 55 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1s6nA1 ASN 56 H 0.03 -0.11 -0.68 -0.55 8.53 7.22 1s6nA1 ASN 56 HA 0.01 0.15 0.41 -0.75 4.76 4.57 1s6nA1 ASN 56 HB2 0.02 0.08 0.08 -0.04 2.88 3.02 1s6nA1 ASN 56 HB3 0.02 0.10 -0.01 -0.04 2.79 2.86 1s6nA1 ASN 56 HD21 0.04 0.11 0.11 -0.04 7.03 7.25 1s6nA1 ASN 56 HD22 0.05 -0.02 0.10 -0.04 7.74 7.82 1s6nA1 ASP 57 H 0.02 0.71 -0.41 -0.55 8.40 8.17 1s6nA1 ASP 57 HA 0.04 0.01 0.03 -0.75 4.63 3.95 1s6nA1 ASP 57 HB2 0.03 0.03 -0.03 -0.04 2.71 2.70 1s6nA1 ASP 57 HB3 0.02 0.04 -0.01 -0.04 2.70 2.70 1s6nA1 LEU 58 H 0.02 0.03 -0.47 -0.55 8.37 7.40 1s6nA1 LEU 58 HA 0.02 0.05 0.37 -0.75 4.35 4.04 1s6nA1 LEU 58 HB2 0.01 0.02 0.05 -0.04 1.64 1.69 1s6nA1 LEU 58 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1s6nA1 LEU 58 HG 0.01 -0.11 -0.27 -0.04 1.64 1.23 1s6nA1 LEU 58 HD13 0.01 0.02 -0.20 -0.04 0.93 0.73 1s6nA1 LEU 58 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1s6nA1 THR 59 H 0.03 0.50 -0.50 -0.55 8.28 7.76 1s6nA1 THR 59 HA 0.03 0.11 0.27 -0.75 4.39 4.04 1s6nA1 THR 59 HB 0.03 -0.10 0.06 -0.04 4.32 4.27 1s6nA1 THR 59 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1s6nA1 PRO 60 HA 0.04 -0.11 0.37 -0.51 4.44 4.22 1s6nA1 PRO 60 HB2 0.04 0.04 0.16 -0.04 2.28 2.48 1s6nA1 PRO 60 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1s6nA1 PRO 60 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1s6nA1 PRO 60 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1s6nA1 PRO 60 HD2 0.05 0.08 0.13 -0.04 3.68 3.89 1s6nA1 PRO 60 HD3 0.04 0.23 0.00 -0.04 3.65 3.88 1s6nA1 VAL 61 H 0.04 -0.02 0.40 -0.55 8.24 8.11 1s6nA1 VAL 61 HA 0.03 0.11 0.61 -0.75 4.13 4.12 1s6nA1 VAL 61 HB 0.04 -0.07 0.11 -0.04 2.12 2.16 1s6nA1 VAL 61 HG13 0.04 0.01 0.07 -0.04 0.97 1.06 1s6nA1 VAL 61 HG23 0.05 -0.02 0.14 -0.04 0.95 1.08 1s6nA1 GLY 62 H 0.02 0.32 0.25 -0.55 8.43 8.47 1s6nA1 GLY 62 HA2 -0.02 0.38 0.75 -0.51 4.01 4.61 1s6nA1 GLY 62 HA3 -0.02 0.09 0.44 -0.51 4.01 4.01 1s6nA1 ARG 63 H -0.03 0.25 0.32 -0.55 8.46 8.44 1s6nA1 ARG 63 HA -0.01 0.15 0.74 -0.75 4.34 4.46 1s6nA1 ARG 63 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 1s6nA1 ARG 63 HB3 -0.01 0.15 -0.10 -0.04 1.80 1.80 1s6nA1 ARG 63 HG2 -0.03 -0.17 -0.31 -0.04 1.67 1.13 1s6nA1 ARG 63 HG3 -0.02 0.04 -0.26 -0.04 1.67 1.38 1s6nA1 ARG 63 HD2 -0.02 0.20 -0.03 -0.04 3.22 3.32 1s6nA1 ARG 63 HD3 -0.03 -0.07 -0.11 -0.04 3.22 2.98 1s6nA1 LEU 64 H -0.02 0.23 0.07 -0.55 8.37 8.11 1s6nA1 LEU 64 HA -0.03 0.03 0.85 -0.75 4.35 4.45 1s6nA1 LEU 64 HB2 -0.02 0.16 0.19 -0.04 1.64 1.93 1s6nA1 LEU 64 HB3 -0.02 -0.01 0.10 -0.04 1.64 1.66 1s6nA1 LEU 64 HG -0.02 0.09 0.05 -0.04 1.64 1.72 1s6nA1 LEU 64 HD13 -0.02 -0.01 -0.38 -0.04 0.93 0.48 1s6nA1 LEU 64 HD23 -0.02 0.02 0.06 -0.04 0.89 0.91 1s6nA1 VAL 65 H -0.03 0.36 0.20 -0.55 8.24 8.22 1s6nA1 VAL 65 HA -0.03 0.07 0.26 -0.75 4.13 3.68 1s6nA1 VAL 65 HB -0.04 -0.07 -0.19 -0.04 2.12 1.78 1s6nA1 VAL 65 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.71 1s6nA1 VAL 65 HG23 -0.05 -0.01 -0.32 -0.04 0.95 0.53 1s6nA1 THR 66 H -0.03 0.35 0.11 -0.55 8.28 8.17 1s6nA1 THR 66 HA -0.02 0.03 0.33 -0.75 4.39 3.97 1s6nA1 THR 66 HB -0.02 0.04 0.19 -0.04 4.32 4.49 1s6nA1 THR 66 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 1s6nA1 VAL 67 H -0.01 0.19 -0.20 -0.55 8.24 7.66 1s6nA1 VAL 67 HA -0.00 0.09 0.56 -0.75 4.13 4.02 1s6nA1 VAL 67 HB -0.01 0.05 -0.33 -0.04 2.12 1.79 1s6nA1 VAL 67 HG13 0.00 0.00 -0.26 -0.04 0.97 0.68 1s6nA1 VAL 67 HG23 0.01 0.04 0.09 -0.04 0.95 1.05 1s6nA1 ASN 68 H 0.02 0.05 0.14 -0.55 8.53 8.19 1s6nA1 ASN 68 HA -0.01 0.45 0.74 -0.75 4.76 5.19 1s6nA1 ASN 68 HB2 -0.01 -0.03 0.17 -0.04 2.88 2.97 1s6nA1 ASN 68 HB3 0.07 -0.13 0.17 -0.04 2.79 2.85 1s6nA1 ASN 68 HD21 -0.07 0.43 -0.23 -0.04 7.03 7.12 1s6nA1 ASN 68 HD22 -0.08 0.29 -0.09 -0.04 7.74 7.82 1s6nA1 PRO 69 HA 0.03 -0.02 0.29 -0.51 4.44 4.23 1s6nA1 PRO 69 HB2 -0.00 0.20 0.25 -0.04 2.28 2.69 1s6nA1 PRO 69 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.02 1s6nA1 PRO 69 HG2 0.01 0.09 0.30 -0.04 2.03 2.38 1s6nA1 PRO 69 HG3 -0.01 -0.01 0.25 -0.04 2.03 2.22 1s6nA1 PRO 69 HD2 -0.01 0.35 0.38 -0.04 3.68 4.35 1s6nA1 PRO 69 HD3 -0.01 0.12 0.39 -0.04 3.65 4.11 1s6nA1 PHE 70 H 0.11 0.51 0.36 -0.55 8.34 8.77 1s6nA1 PHE 70 HA 0.02 -0.07 0.74 -0.75 4.62 4.56 1s6nA1 PHE 70 HB2 0.02 0.05 -0.03 -0.04 3.15 3.15 1s6nA1 PHE 70 HB3 -0.01 0.06 -0.18 -0.04 3.06 2.89 1s6nA1 PHE 70 HD2 -0.04 0.03 -0.23 -0.04 7.28 6.99 1s6nA1 PHE 70 HE2 -0.22 -0.00 -0.16 -0.04 7.38 6.95 1s6nA1 PHE 70 HZ -0.07 0.00 -0.07 -0.04 7.32 7.14 1s6nA1 VAL 71 H 0.01 0.73 0.35 -0.55 8.24 8.78 1s6nA1 VAL 71 HA -0.27 0.06 0.80 -0.75 4.13 3.96 1s6nA1 VAL 71 HB 0.05 0.10 0.37 -0.04 2.12 2.60 1s6nA1 VAL 71 HG13 -0.13 -0.04 -0.02 -0.04 0.97 0.74 1s6nA1 VAL 71 HG23 0.28 -0.01 0.02 -0.04 0.95 1.19 1s6nA1 SER 72 H -0.68 0.30 0.13 -0.55 8.46 7.67 1s6nA1 SER 72 HA -0.83 0.11 0.32 -0.75 4.49 3.33 1s6nA1 SER 72 HB2 -0.84 0.08 0.05 -0.04 3.95 3.20 1s6nA1 SER 72 HB3 -0.34 -0.02 0.03 -0.04 3.93 3.56 1s6nA1 VAL 73 H -0.28 0.19 -0.37 -0.55 8.24 7.22 1s6nA1 VAL 73 HA -0.13 0.16 0.67 -0.75 4.13 4.07 1s6nA1 VAL 73 HB -0.16 -0.28 -0.16 -0.04 2.12 1.49 1s6nA1 VAL 73 HG13 -0.09 0.03 0.08 -0.04 0.97 0.96 1s6nA1 VAL 73 HG23 -0.16 0.05 -0.26 -0.04 0.95 0.53 1s6nA1 ALA 74 H -0.10 0.20 0.12 -0.55 8.40 8.07 1s6nA1 ALA 74 HA -0.11 0.09 0.29 -0.75 4.34 3.85 1s6nA1 ALA 74 HB3 -0.05 0.08 0.14 -0.04 1.41 1.54 1s6nA1 THR 75 H -0.15 0.01 -0.30 -0.55 8.28 7.30 1s6nA1 THR 75 HA -0.14 0.16 0.43 -0.75 4.39 4.09 1s6nA1 THR 75 HB -0.10 0.04 0.11 -0.04 4.32 4.32 1s6nA1 THR 75 HG23 -0.07 0.00 -0.00 -0.04 1.22 1.11 1s6nA1 ALA 76 H -0.38 0.24 -0.67 -0.55 8.40 7.05 1s6nA1 ALA 76 HA -0.30 0.03 0.29 -0.75 4.34 3.61 1s6nA1 ALA 76 HB3 -0.63 0.02 0.05 -0.04 1.41 0.81 1s6nA1 ASN 77 H -0.30 0.22 -1.02 -0.55 8.53 6.90 1s6nA1 ASN 77 HA -0.06 0.18 0.31 -0.75 4.76 4.44 1s6nA1 ASN 77 HB2 -0.07 -0.07 0.04 -0.04 2.88 2.74 1s6nA1 ASN 77 HB3 -0.02 0.05 0.15 -0.04 2.79 2.93 1s6nA1 ASN 77 HD21 -0.02 0.58 0.29 -0.04 7.03 7.84 1s6nA1 ASN 77 HD22 -0.14 0.51 0.18 -0.04 7.74 8.25 1s6nA1 ALA 78 H -0.15 0.47 -0.59 -0.55 8.40 7.59 1s6nA1 ALA 78 HA -0.03 0.05 0.37 -0.75 4.34 3.97 1s6nA1 ALA 78 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.29 1s6nA1 LYS 79 H -0.00 0.19 0.12 -0.55 8.42 8.18 1s6nA1 LYS 79 HA 0.04 0.20 0.94 -0.75 4.32 4.75 1s6nA1 LYS 79 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1s6nA1 LYS 79 HB3 0.01 -0.03 0.20 -0.04 1.79 1.93 1s6nA1 LYS 79 HG2 0.04 0.04 -0.04 -0.04 1.46 1.46 1s6nA1 LYS 79 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.41 1s6nA1 LYS 79 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 1s6nA1 LYS 79 HD3 0.03 0.02 -0.35 -0.04 1.68 1.34 1s6nA1 LYS 79 HE2 0.03 -0.00 -0.13 -0.04 2.99 2.85 1s6nA1 LYS 79 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1s6nA1 VAL 80 H 0.07 0.82 0.26 -0.55 8.24 8.84 1s6nA1 VAL 80 HA 0.02 0.08 0.82 -0.75 4.13 4.30 1s6nA1 VAL 80 HB 0.02 -0.02 -0.28 -0.04 2.12 1.80 1s6nA1 VAL 80 HG13 0.13 0.01 -0.12 -0.04 0.97 0.95 1s6nA1 VAL 80 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 1s6nA1 LEU 81 H 0.02 0.17 0.19 -0.55 8.37 8.20 1s6nA1 LEU 81 HA 0.03 0.17 0.74 -0.75 4.35 4.53 1s6nA1 LEU 81 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1s6nA1 LEU 81 HB3 0.00 0.00 0.12 -0.04 1.64 1.72 1s6nA1 LEU 81 HG -0.00 -0.00 -0.08 -0.04 1.64 1.52 1s6nA1 LEU 81 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.63 1s6nA1 LEU 81 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 1s6nA1 ILE 82 H 0.01 0.88 0.42 -0.55 8.25 9.01 1s6nA1 ILE 82 HA -0.01 0.07 0.80 -0.75 4.18 4.29 1s6nA1 ILE 82 HB 0.00 0.08 0.07 -0.04 1.89 2.00 1s6nA1 ILE 82 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 1s6nA1 ILE 82 HG13 0.02 -0.04 -0.63 -0.04 1.21 0.52 1s6nA1 ILE 82 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1s6nA1 ILE 82 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 1s6nA1 GLU 83 H -0.03 0.12 0.21 -0.55 8.60 8.36 1s6nA1 GLU 83 HA -0.05 0.37 1.12 -0.75 4.29 4.97 1s6nA1 GLU 83 HB2 -0.04 -0.06 0.09 -0.04 2.09 2.03 1s6nA1 GLU 83 HB3 -0.06 0.05 -0.06 -0.04 1.99 1.88 1s6nA1 GLU 83 HG2 -0.07 0.05 -0.10 -0.04 2.34 2.18 1s6nA1 GLU 83 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.16 1s6nA1 LEU 84 H -0.07 0.73 0.41 -0.55 8.37 8.89 1s6nA1 LEU 84 HA -0.04 -0.01 0.91 -0.75 4.35 4.44 1s6nA1 LEU 84 HB2 -0.05 -0.02 -0.01 -0.04 1.64 1.53 1s6nA1 LEU 84 HB3 -0.05 0.06 -0.10 -0.04 1.64 1.51 1s6nA1 LEU 84 HG -0.02 0.10 -0.00 -0.04 1.64 1.67 1s6nA1 LEU 84 HD13 -0.03 0.03 -0.28 -0.04 0.93 0.61 1s6nA1 LEU 84 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.64 1s6nA1 GLU 85 H -0.05 0.77 0.27 -0.55 8.60 9.04 1s6nA1 GLU 85 HA -0.12 0.15 0.86 -0.75 4.29 4.43 1s6nA1 GLU 85 HB2 -0.06 -0.06 -0.03 -0.04 2.09 1.90 1s6nA1 GLU 85 HB3 -0.05 -0.17 0.23 -0.04 1.99 1.96 1s6nA1 GLU 85 HG2 -0.13 0.05 -0.32 -0.04 2.34 1.90 1s6nA1 GLU 85 HG3 -0.11 0.02 -0.10 -0.04 2.34 2.12 1s6nA1 PRO 86 HA -0.07 0.08 0.66 -0.51 4.44 4.60 1s6nA1 PRO 86 HB2 -0.10 0.11 -0.14 -0.04 2.28 2.10 1s6nA1 PRO 86 HB3 -0.09 -0.07 -0.09 -0.04 2.02 1.73 1s6nA1 PRO 86 HG2 -0.30 0.06 -0.09 -0.04 2.03 1.66 1s6nA1 PRO 86 HG3 -0.33 -0.07 -0.19 -0.04 2.03 1.40 1s6nA1 PRO 86 HD2 -0.22 0.41 0.33 -0.04 3.68 4.17 1s6nA1 PRO 86 HD3 -0.18 0.08 0.03 -0.04 3.65 3.54 1s6nA1 PRO 87 HA -0.27 0.05 0.40 -0.51 4.44 4.11 1s6nA1 PRO 87 HB2 0.01 0.05 -0.02 -0.04 2.28 2.27 1s6nA1 PRO 87 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1s6nA1 PRO 87 HG2 0.01 -0.15 -0.22 -0.04 2.03 1.62 1s6nA1 PRO 87 HG3 -0.03 0.32 -0.09 -0.04 2.03 2.19 1s6nA1 PRO 87 HD2 -0.03 -0.02 0.02 -0.04 3.68 3.61 1s6nA1 PRO 87 HD3 -0.06 0.30 -0.03 -0.04 3.65 3.82 1s6nA1 PHE 88 H -0.00 0.05 0.12 -0.55 8.34 7.95 1s6nA1 PHE 88 HA 0.04 0.14 0.41 -0.75 4.62 4.46 1s6nA1 PHE 88 HB2 0.03 -0.05 0.10 -0.04 3.15 3.18 1s6nA1 PHE 88 HB3 0.03 0.10 0.12 -0.04 3.06 3.27 1s6nA1 PHE 88 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 1s6nA1 PHE 88 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 1s6nA1 PHE 88 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1s6nA1 GLY 89 H 0.26 0.68 0.08 -0.55 8.43 8.91 1s6nA1 GLY 89 HA2 0.13 -0.13 -0.36 -0.51 4.01 3.14 1s6nA1 GLY 89 HA3 0.13 0.11 0.50 -0.51 4.01 4.24 1s6nA1 ASP 90 H 0.12 0.50 0.03 -0.55 8.40 8.50 1s6nA1 ASP 90 HA 0.10 0.09 0.95 -0.75 4.63 5.01 1s6nA1 ASP 90 HB2 0.18 0.11 0.14 -0.04 2.71 3.10 1s6nA1 ASP 90 HB3 0.12 0.03 0.12 -0.04 2.70 2.94 1s6nA1 SER 91 H -0.25 0.62 0.35 -0.55 8.46 8.63 1s6nA1 SER 91 HA 0.03 0.07 0.43 -0.75 4.49 4.26 1s6nA1 SER 91 HB2 0.01 -0.09 -0.14 -0.04 3.95 3.69 1s6nA1 SER 91 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 1s6nA1 TYR 92 H 0.12 0.83 0.28 -0.55 8.29 8.97 1s6nA1 TYR 92 HA 0.10 0.25 0.92 -0.75 4.56 5.08 1s6nA1 TYR 92 HB2 0.05 -0.31 -0.02 -0.04 3.06 2.73 1s6nA1 TYR 92 HB3 0.06 0.08 -0.05 -0.04 2.98 3.03 1s6nA1 TYR 92 HD2 0.06 -0.07 -0.39 -0.04 7.15 6.71 1s6nA1 TYR 92 HE2 0.10 0.05 -0.09 -0.04 6.85 6.87 1s6nA1 ILE 93 H 0.20 0.86 0.31 -0.55 8.25 9.06 1s6nA1 ILE 93 HA 0.10 0.23 0.93 -0.75 4.18 4.68 1s6nA1 ILE 93 HB 0.19 -0.03 0.16 -0.04 1.89 2.17 1s6nA1 ILE 93 HG12 0.14 -0.03 -0.27 -0.04 1.49 1.28 1s6nA1 ILE 93 HG13 0.11 -0.00 -0.16 -0.04 1.21 1.12 1s6nA1 ILE 93 HG23 0.09 0.04 -0.08 -0.04 0.93 0.94 1s6nA1 ILE 93 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1s6nA1 VAL 94 H 0.07 0.42 0.22 -0.55 8.24 8.40 1s6nA1 VAL 94 HA 0.08 0.14 0.94 -0.75 4.13 4.55 1s6nA1 VAL 94 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 1s6nA1 VAL 94 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 1s6nA1 VAL 94 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.78 1s6nA1 VAL 95 H 0.01 0.72 0.26 -0.55 8.24 8.68 1s6nA1 VAL 95 HA -0.13 0.27 0.96 -0.75 4.13 4.48 1s6nA1 VAL 95 HB -0.23 -0.08 0.08 -0.04 2.12 1.85 1s6nA1 VAL 95 HG13 -0.41 -0.00 -0.13 -0.04 0.97 0.38 1s6nA1 VAL 95 HG23 -0.16 0.00 -0.27 -0.04 0.95 0.48 1s6nA1 GLY 96 H -0.08 0.64 0.22 -0.55 8.43 8.67 1s6nA1 GLY 96 HA2 -0.06 0.01 0.38 -0.51 4.01 3.83 1s6nA1 GLY 96 HA3 -0.04 0.03 0.93 -0.51 4.01 4.43 1s6nA1 ARG 97 H -0.01 0.72 0.20 -0.55 8.46 8.82 1s6nA1 ARG 97 HA 0.00 0.10 0.82 -0.75 4.34 4.50 1s6nA1 ARG 97 HB2 0.01 0.02 -0.00 -0.04 1.90 1.89 1s6nA1 ARG 97 HB3 0.01 0.07 -0.14 -0.04 1.80 1.70 1s6nA1 ARG 97 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.55 1s6nA1 ARG 97 HG3 0.01 0.02 0.21 -0.04 1.67 1.87 1s6nA1 ARG 97 HD2 0.03 0.30 -0.07 -0.04 3.22 3.44 1s6nA1 ARG 97 HD3 0.03 -0.14 0.05 -0.04 3.22 3.12 1s6nA1 GLY 98 H 0.00 0.19 0.05 -0.55 8.43 8.12 1s6nA1 GLY 98 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1s6nA1 GLY 98 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 1s6nA1 GLU 99 H 0.01 0.12 0.24 -0.55 8.60 8.43 1s6nA1 GLU 99 HA 0.00 0.05 0.41 -0.75 4.29 4.00 1s6nA1 GLU 99 HB2 0.00 0.01 0.14 -0.04 2.09 2.20 1s6nA1 GLU 99 HB3 0.01 -0.04 0.15 -0.04 1.99 2.06 1s6nA1 GLU 99 HG2 0.01 0.03 -0.14 -0.04 2.34 2.20 1s6nA1 GLU 99 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1s6nA1 GLN 100 H 0.00 0.55 -0.31 -0.55 8.47 8.16 1s6nA1 GLN 100 HA 0.00 0.16 0.90 -0.75 4.36 4.67 1s6nA1 GLN 100 HB2 -0.00 0.05 0.10 -0.04 2.15 2.25 1s6nA1 GLN 100 HB3 0.00 0.00 -0.08 -0.04 2.02 1.90 1s6nA1 GLN 100 HG2 0.01 0.16 0.20 -0.04 2.40 2.73 1s6nA1 GLN 100 HG3 0.00 -0.07 0.17 -0.04 2.39 2.45 1s6nA1 GLN 100 HE21 0.01 0.03 0.05 -0.04 6.97 7.01 1s6nA1 GLN 100 HE22 0.02 -0.02 0.04 -0.04 7.69 7.68 1s6nA1 GLN 101 H 0.00 0.26 0.08 -0.55 8.47 8.26 1s6nA1 GLN 101 HA -0.03 0.21 0.80 -0.75 4.36 4.59 1s6nA1 GLN 101 HB2 -0.00 0.06 -0.10 -0.04 2.15 2.07 1s6nA1 GLN 101 HB3 -0.00 -0.06 -0.51 -0.04 2.02 1.40 1s6nA1 GLN 101 HG2 0.01 0.03 -0.20 -0.04 2.40 2.19 1s6nA1 GLN 101 HG3 0.01 -0.02 -0.40 -0.04 2.39 1.95 1s6nA1 GLN 101 HE21 0.01 0.06 -0.22 -0.04 6.97 6.79 1s6nA1 GLN 101 HE22 0.01 -0.05 -0.15 -0.04 7.69 7.45 1s6nA1 ILE 102 H -0.02 0.78 0.36 -0.55 8.25 8.82 1s6nA1 ILE 102 HA 0.07 0.09 0.59 -0.75 4.18 4.17 1s6nA1 ILE 102 HB 0.15 -0.02 -0.01 -0.04 1.89 1.97 1s6nA1 ILE 102 HG12 -0.03 0.03 -0.22 -0.04 1.49 1.23 1s6nA1 ILE 102 HG13 -0.13 0.22 0.03 -0.04 1.21 1.29 1s6nA1 ILE 102 HG23 0.19 0.00 0.13 -0.04 0.93 1.21 1s6nA1 ILE 102 HD13 -0.40 -0.02 -0.08 -0.04 0.88 0.35 1s6nA1 ASN 103 H 0.15 0.27 0.23 -0.55 8.53 8.64 1s6nA1 ASN 103 HA 0.17 0.21 0.75 -0.75 4.76 5.14 1s6nA1 ASN 103 HB2 0.12 -0.01 -0.03 -0.04 2.88 2.92 1s6nA1 ASN 103 HB3 0.08 0.04 -0.07 -0.04 2.79 2.79 1s6nA1 ASN 103 HD21 0.04 0.03 -0.06 -0.04 7.03 6.99 1s6nA1 ASN 103 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1s6nA1 HIS 104 H 0.23 0.71 0.37 -0.55 8.41 9.17 1s6nA1 HIS 104 HA -0.16 0.11 0.83 -0.75 4.63 4.66 1s6nA1 HIS 104 HB2 -0.06 -0.02 -0.10 -0.04 3.26 3.05 1s6nA1 HIS 104 HB3 0.06 -0.00 0.08 -0.04 3.20 3.29 1s6nA1 HIS 104 HD2 -0.36 -0.00 0.08 -0.04 6.97 6.64 1s6nA1 HIS 104 HE1 -0.04 0.02 0.08 -0.04 7.75 7.76 1s6nA1 HIS 105 H -0.97 0.14 0.20 -0.55 8.41 7.23 1s6nA1 HIS 105 HA -0.29 0.15 0.84 -0.75 4.63 4.57 1s6nA1 HIS 105 HB2 -0.54 0.03 0.06 -0.04 3.26 2.77 1s6nA1 HIS 105 HB3 0.00 -0.02 0.07 -0.04 3.20 3.21 1s6nA1 HIS 105 HD2 -0.04 0.01 0.01 -0.04 6.97 6.90 1s6nA1 HIS 105 HE1 -0.32 0.02 0.03 -0.04 7.75 7.44 1s6nA1 TRP 106 H -0.48 0.73 0.40 -0.55 7.97 8.07 1s6nA1 TRP 106 HA -0.27 0.06 0.30 -0.75 4.62 3.96 1s6nA1 TRP 106 HB2 -0.12 -0.02 -0.20 -0.04 3.23 2.86 1s6nA1 TRP 106 HB3 -0.14 0.03 -0.17 -0.04 3.23 2.91 1s6nA1 TRP 106 HD1 0.06 0.03 -0.12 -0.04 7.22 7.15 1s6nA1 TRP 106 HE1 -0.01 0.70 -0.00 -0.04 10.20 10.85 1s6nA1 TRP 106 HE3 -0.03 0.03 -0.17 -0.04 7.59 7.37 1s6nA1 TRP 106 HZ2 0.01 0.07 0.17 -0.04 7.44 7.65 1s6nA1 TRP 106 HZ3 0.01 0.03 0.07 -0.04 7.13 7.20 1s6nA1 TRP 106 HH2 0.01 0.04 0.09 -0.04 7.19 7.29 1s6nA1 HIS 107 H -0.16 0.24 0.09 -0.55 8.41 8.04 1s6nA1 HIS 107 HA 0.02 0.21 0.95 -0.75 4.63 5.05 1s6nA1 HIS 107 HB2 -0.22 0.03 0.13 -0.04 3.26 3.16 1s6nA1 HIS 107 HB3 -0.07 -0.11 0.05 -0.04 3.20 3.03 1s6nA1 HIS 107 HD2 -0.46 0.04 -0.06 -0.04 6.97 6.44 1s6nA1 HIS 107 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 1s6nA1 LYS 108 H 0.20 0.85 0.15 -0.55 8.42 9.07 1s6nA1 LYS 108 HA 0.25 -0.03 0.84 -0.75 4.32 4.63 1s6nA1 LYS 108 HB2 0.20 0.02 -0.09 -0.04 1.87 1.95 1s6nA1 LYS 108 HB3 0.37 0.02 -0.24 -0.04 1.79 1.90 1s6nA1 LYS 108 HG2 0.19 -0.11 -0.39 -0.04 1.46 1.12 1s6nA1 LYS 108 HG3 0.11 -0.02 -0.11 -0.04 1.46 1.40 1s6nA1 LYS 108 HD2 -0.09 -0.15 -0.21 -0.04 1.69 1.19 1s6nA1 LYS 108 HD3 -0.11 0.24 -0.29 -0.04 1.68 1.48 1s6nA1 LYS 108 HE2 -0.43 0.01 -0.25 -0.04 2.99 2.28 1s6nA1 LYS 108 HE3 -0.05 -0.16 -0.14 -0.04 2.99 2.61 1s6nA1 SER 109 H 0.14 -0.10 0.14 -0.55 8.46 8.10 1s6nA1 SER 109 HA 0.08 -0.02 0.38 -0.75 4.49 4.18 1s6nA1 SER 109 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 1s6nA1 SER 109 HB3 0.12 -0.02 0.02 -0.04 3.93 4.01 1s6nA1 GLY 110 H 0.07 0.38 0.02 -0.55 8.43 8.36 1s6nA1 GLY 110 HA2 0.04 0.03 0.23 -0.51 4.01 3.79 1s6nA1 GLY 110 HA3 0.05 0.17 0.75 -0.51 4.01 4.47 1s6nA1 SER 111 H 0.07 0.51 -0.02 -0.55 8.46 8.48 1s6nA1 SER 111 HA 0.10 0.07 0.22 -0.75 4.49 4.12 1s6nA1 SER 111 HB2 0.13 0.15 0.13 -0.04 3.95 4.32 1s6nA1 SER 111 HB3 0.01 -0.29 0.03 -0.04 3.93 3.64 1s6nA1 SER 112 H 0.07 0.18 0.11 -0.55 8.46 8.28 1s6nA1 SER 112 HA 0.01 0.14 0.46 -0.75 4.49 4.34 1s6nA1 SER 112 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1s6nA1 SER 112 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 1s6nA1 ILE 113 H -0.13 -0.05 -0.42 -0.55 8.25 7.10 1s6nA1 ILE 113 HA -0.13 0.21 0.63 -0.75 4.18 4.14 1s6nA1 ILE 113 HB -0.60 -0.05 0.01 -0.04 1.89 1.21 1s6nA1 ILE 113 HG12 -0.21 0.03 -0.02 -0.04 1.49 1.25 1s6nA1 ILE 113 HG13 -0.39 -0.00 -0.01 -0.04 1.21 0.77 1s6nA1 ILE 113 HG23 -0.38 -0.02 -0.11 -0.04 0.93 0.38 1s6nA1 ILE 113 HD13 -0.14 0.01 0.06 -0.04 0.88 0.78 1s6nA1 GLY 114 H -0.04 0.52 -0.39 -0.55 8.43 7.97 1s6nA1 GLY 114 HA2 -0.01 0.11 0.20 -0.51 4.01 3.80 1s6nA1 GLY 114 HA3 -0.03 0.14 0.42 -0.51 4.01 4.02 1s6nA1 LYS 115 H -0.02 -0.00 -0.24 -0.55 8.42 7.60 1s6nA1 LYS 115 HA 0.02 0.29 0.65 -0.75 4.32 4.54 1s6nA1 LYS 115 HB2 0.03 0.05 0.06 -0.04 1.87 1.96 1s6nA1 LYS 115 HB3 -0.01 0.11 -0.16 -0.04 1.79 1.69 1s6nA1 LYS 115 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 1s6nA1 LYS 115 HG3 0.05 -0.07 -0.10 -0.04 1.46 1.30 1s6nA1 LYS 115 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1s6nA1 LYS 115 HD3 -0.07 0.02 0.05 -0.04 1.68 1.64 1s6nA1 LYS 115 HE2 0.06 -0.02 0.05 -0.04 2.99 3.04 1s6nA1 LYS 115 HE3 0.05 0.01 0.07 -0.04 2.99 3.09