============================================================================= 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 -7.201 0.467 17.393 -99.200 -91.000 TYR 11 0.840 -1.509 -15.162 4.655 -99.200 -91.000 PHE 18 1.000 10.180 -9.253 5.664 -99.200 -91.000 PHE 20 1.000 15.433 -2.628 9.630 -99.200 -91.000 HIS 29 0.900 6.007 11.400 -0.786 -99.200 -91.000 TYR 38 0.840 10.440 -13.191 2.817 -99.200 -91.000 PHE 70 1.000 -1.405 -9.972 2.757 -99.200 -91.000 PHE 88 1.000 5.833 16.881 13.340 -99.200 -91.000 TYR 92 0.840 13.720 6.033 18.669 -99.200 -91.000 HIS 104 0.900 17.508 0.748 10.230 -99.200 -91.000 HIS 105 0.900 16.613 2.769 17.068 -99.200 -91.000 TRP 106 1.040 15.668 8.891 9.621 -99.200 -91.000 TRP6 106 1.020 14.903 11.051 8.903 -99.200 -91.000 HIS 107 0.900 17.376 10.163 15.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6nA11 ILE 1 HA -0.00 -0.01 0.25 -0.75 4.18 3.66 1s6nA11 ILE 1 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 1s6nA11 ILE 1 HG12 0.03 -0.02 -0.00 -0.04 1.49 1.46 1s6nA11 ILE 1 HG13 0.01 -0.01 -0.16 -0.04 1.21 1.00 1s6nA11 ILE 1 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 1s6nA11 ILE 1 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 1s6nA11 SER 2 H -0.05 0.14 0.12 -0.55 8.46 8.13 1s6nA11 SER 2 HA -0.05 0.04 0.57 -0.75 4.49 4.30 1s6nA11 SER 2 HB2 -0.06 0.08 -0.64 -0.04 3.95 3.29 1s6nA11 SER 2 HB3 -0.14 -0.01 -0.11 -0.04 3.93 3.64 1s6nA11 GLU 3 H -0.10 0.20 0.14 -0.55 8.60 8.29 1s6nA11 GLU 3 HA -0.20 0.18 0.67 -0.75 4.29 4.18 1s6nA11 GLU 3 HB2 0.02 -0.14 0.15 -0.04 2.09 2.08 1s6nA11 GLU 3 HB3 -0.02 0.13 -0.12 -0.04 1.99 1.93 1s6nA11 GLU 3 HG2 0.00 -0.22 -0.28 -0.04 2.34 1.80 1s6nA11 GLU 3 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 1s6nA11 PHE 4 H 0.14 0.05 0.17 -0.55 8.34 8.14 1s6nA11 PHE 4 HA 0.00 0.28 0.87 -0.75 4.62 5.02 1s6nA11 PHE 4 HB2 -0.00 -0.09 0.19 -0.04 3.15 3.21 1s6nA11 PHE 4 HB3 -0.00 0.06 0.05 -0.04 3.06 3.12 1s6nA11 PHE 4 HD2 0.00 -0.02 0.05 -0.04 7.28 7.27 1s6nA11 PHE 4 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 1s6nA11 PHE 4 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 1s6nA11 GLN 5 H 0.19 0.07 0.17 -0.55 8.47 8.35 1s6nA11 GLN 5 HA 0.06 0.08 0.25 -0.75 4.36 3.99 1s6nA11 GLN 5 HB2 0.03 0.08 0.06 -0.04 2.15 2.27 1s6nA11 GLN 5 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 1s6nA11 GLN 5 HG2 0.05 -0.05 0.06 -0.04 2.40 2.41 1s6nA11 GLN 5 HG3 0.04 0.09 0.02 -0.04 2.39 2.50 1s6nA11 GLN 5 HE21 0.05 0.05 0.04 -0.04 6.97 7.07 1s6nA11 GLN 5 HE22 0.10 0.03 0.07 -0.04 7.69 7.85 1s6nA11 LEU 6 H 0.04 0.03 -0.34 -0.55 8.37 7.56 1s6nA11 LEU 6 HA 0.01 0.07 0.35 -0.75 4.35 4.03 1s6nA11 LEU 6 HB2 0.01 -0.07 0.03 -0.04 1.64 1.57 1s6nA11 LEU 6 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 1s6nA11 LEU 6 HG 0.01 0.05 -0.05 -0.04 1.64 1.60 1s6nA11 LEU 6 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1s6nA11 LEU 6 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1s6nA11 LYS 7 H 0.03 0.46 -0.28 -0.55 8.42 8.08 1s6nA11 LYS 7 HA 0.02 0.14 0.65 -0.75 4.32 4.38 1s6nA11 LYS 7 HB2 0.05 0.09 0.10 -0.04 1.87 2.06 1s6nA11 LYS 7 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 1s6nA11 LYS 7 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 1s6nA11 LYS 7 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1s6nA11 LYS 7 HD2 0.00 -0.23 -0.11 -0.04 1.69 1.31 1s6nA11 LYS 7 HD3 0.00 0.12 0.11 -0.04 1.68 1.87 1s6nA11 LYS 7 HE2 -0.03 0.01 0.10 -0.04 2.99 3.03 1s6nA11 LYS 7 HE3 -0.02 -0.09 0.07 -0.04 2.99 2.92 1s6nA11 GLY 8 H 0.01 0.39 -0.34 -0.55 8.43 7.94 1s6nA11 GLY 8 HA2 -0.03 -0.09 0.30 -0.51 4.01 3.69 1s6nA11 GLY 8 HA3 -0.05 0.03 0.26 -0.51 4.01 3.74 1s6nA11 THR 9 H -0.03 0.06 0.01 -0.55 8.28 7.77 1s6nA11 THR 9 HA -0.03 0.16 0.25 -0.75 4.39 4.02 1s6nA11 THR 9 HB -0.03 -0.04 0.16 -0.04 4.32 4.38 1s6nA11 THR 9 HG23 0.01 0.04 0.04 -0.04 1.22 1.28 1s6nA11 THR 10 H -0.27 0.68 0.39 -0.55 8.28 8.53 1s6nA11 THR 10 HA -0.35 -0.01 0.19 -0.75 4.39 3.47 1s6nA11 THR 10 HB -1.27 -0.02 -0.07 -0.04 4.32 2.91 1s6nA11 THR 10 HG23 -0.99 -0.02 -0.01 -0.04 1.22 0.15 1s6nA11 TYR 11 H -0.01 0.18 -0.35 -0.55 8.29 7.56 1s6nA11 TYR 11 HA 0.00 0.13 0.58 -0.75 4.56 4.52 1s6nA11 TYR 11 HB2 0.10 -0.07 -0.31 -0.04 3.06 2.74 1s6nA11 TYR 11 HB3 0.07 -0.04 0.06 -0.04 2.98 3.03 1s6nA11 TYR 11 HD2 0.16 0.03 -0.16 -0.04 7.15 7.14 1s6nA11 TYR 11 HE2 0.15 0.02 -0.07 -0.04 6.85 6.90 1s6nA11 GLY 12 H 0.15 0.13 0.11 -0.55 8.43 8.27 1s6nA11 GLY 12 HA2 0.07 0.07 0.54 -0.51 4.01 4.18 1s6nA11 GLY 12 HA3 0.06 0.03 0.29 -0.51 4.01 3.89 1s6nA11 VAL 13 H 0.05 0.11 0.15 -0.55 8.24 8.01 1s6nA11 VAL 13 HA 0.08 0.27 0.56 -0.75 4.13 4.28 1s6nA11 VAL 13 HB 0.05 0.03 0.13 -0.04 2.12 2.29 1s6nA11 VAL 13 HG13 0.03 -0.03 0.14 -0.04 0.97 1.07 1s6nA11 VAL 13 HG23 0.04 0.04 -0.03 -0.04 0.95 0.96 1s6nA11 CYS 14 H 0.09 0.40 0.30 -0.55 8.50 8.74 1s6nA11 CYS 14 HA 0.05 0.06 0.33 -0.75 4.58 4.26 1s6nA11 CYS 14 HB2 0.05 -0.09 0.13 -0.04 2.97 3.02 1s6nA11 CYS 14 HB3 0.05 0.06 -0.25 -0.04 2.97 2.79 1s6nA11 SER 15 H 0.08 -0.05 0.13 -0.55 8.46 8.07 1s6nA11 SER 15 HA 0.29 0.19 0.50 -0.75 4.49 4.72 1s6nA11 SER 15 HB2 0.11 0.02 -0.13 -0.04 3.95 3.92 1s6nA11 SER 15 HB3 -0.03 0.03 -0.20 -0.04 3.93 3.69 1s6nA11 LYS 16 H 0.09 -0.11 0.12 -0.55 8.42 7.97 1s6nA11 LYS 16 HA 0.03 0.02 0.39 -0.75 4.32 4.01 1s6nA11 LYS 16 HB2 0.04 -0.05 -0.06 -0.04 1.87 1.76 1s6nA11 LYS 16 HB3 -0.00 0.08 0.05 -0.04 1.79 1.88 1s6nA11 LYS 16 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.30 1s6nA11 LYS 16 HG3 0.00 -0.03 0.01 -0.04 1.46 1.41 1s6nA11 LYS 16 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1s6nA11 LYS 16 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.54 1s6nA11 LYS 16 HE2 -0.06 0.06 -0.07 -0.04 2.99 2.88 1s6nA11 LYS 16 HE3 -0.08 0.04 -0.09 -0.04 2.99 2.82 1s6nA11 ALA 17 H -0.11 0.46 0.36 -0.55 8.40 8.56 1s6nA11 ALA 17 HA -0.15 0.16 0.51 -0.75 4.34 4.10 1s6nA11 ALA 17 HB3 -0.44 0.02 -0.13 -0.04 1.41 0.82 1s6nA11 PHE 18 H 0.06 0.38 -0.00 -0.55 8.34 8.23 1s6nA11 PHE 18 HA -0.11 0.25 0.93 -0.75 4.62 4.94 1s6nA11 PHE 18 HB2 -0.11 -0.04 -0.15 -0.04 3.15 2.81 1s6nA11 PHE 18 HB3 -0.14 -0.01 -0.14 -0.04 3.06 2.73 1s6nA11 PHE 18 HD2 0.01 -0.04 -0.32 -0.04 7.28 6.89 1s6nA11 PHE 18 HE2 0.15 0.00 -0.09 -0.04 7.38 7.40 1s6nA11 PHE 18 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.20 1s6nA11 LYS 19 H 0.06 0.70 0.34 -0.55 8.42 8.97 1s6nA11 LYS 19 HA -0.03 0.09 0.60 -0.75 4.32 4.23 1s6nA11 LYS 19 HB2 0.00 0.05 -0.06 -0.04 1.87 1.82 1s6nA11 LYS 19 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 1s6nA11 LYS 19 HG2 0.09 0.26 -0.16 -0.04 1.46 1.60 1s6nA11 LYS 19 HG3 0.07 -0.05 0.08 -0.04 1.46 1.52 1s6nA11 LYS 19 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1s6nA11 LYS 19 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.56 1s6nA11 LYS 19 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 1s6nA11 LYS 19 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 1s6nA11 PHE 20 H 0.12 0.14 0.11 -0.55 8.34 8.16 1s6nA11 PHE 20 HA 0.07 0.08 0.74 -0.75 4.62 4.75 1s6nA11 PHE 20 HB2 0.15 -0.00 0.07 -0.04 3.15 3.33 1s6nA11 PHE 20 HB3 0.13 0.02 -0.12 -0.04 3.06 3.05 1s6nA11 PHE 20 HD2 0.04 0.05 -0.06 -0.04 7.28 7.27 1s6nA11 PHE 20 HE2 0.01 -0.03 -0.20 -0.04 7.38 7.12 1s6nA11 PHE 20 HZ 0.05 0.09 -0.19 -0.04 7.32 7.23 1s6nA11 LEU 21 H 0.19 0.58 0.36 -0.55 8.37 8.95 1s6nA11 LEU 21 HA 0.10 0.15 0.75 -0.75 4.35 4.58 1s6nA11 LEU 21 HB2 0.08 -0.02 -0.27 -0.04 1.64 1.38 1s6nA11 LEU 21 HB3 0.07 -0.05 -0.20 -0.04 1.64 1.42 1s6nA11 LEU 21 HG 0.04 -0.02 -0.13 -0.04 1.64 1.49 1s6nA11 LEU 21 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1s6nA11 LEU 21 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1s6nA11 GLY 22 H 0.08 0.49 0.21 -0.55 8.43 8.67 1s6nA11 GLY 22 HA2 0.03 0.12 0.84 -0.51 4.01 4.48 1s6nA11 GLY 22 HA3 0.01 0.01 0.23 -0.51 4.01 3.75 1s6nA11 THR 23 H -0.01 0.12 0.13 -0.55 8.28 7.97 1s6nA11 THR 23 HA -0.70 0.02 0.44 -0.75 4.39 3.39 1s6nA11 THR 23 HB 0.05 -0.02 0.12 -0.04 4.32 4.43 1s6nA11 THR 23 HG23 0.20 0.04 0.04 -0.04 1.22 1.46 1s6nA11 PRO 24 HA -0.28 0.22 0.41 -0.51 4.44 4.28 1s6nA11 PRO 24 HB2 -0.89 -0.02 -0.08 -0.04 2.28 1.24 1s6nA11 PRO 24 HB3 -0.48 0.01 -0.08 -0.04 2.02 1.44 1s6nA11 PRO 24 HG2 -0.12 0.01 -0.08 -0.04 2.03 1.80 1s6nA11 PRO 24 HG3 -0.28 0.04 0.00 -0.04 2.03 1.75 1s6nA11 PRO 24 HD2 -0.02 0.12 0.18 -0.04 3.68 3.91 1s6nA11 PRO 24 HD3 -0.83 0.07 0.22 -0.04 3.65 3.07 1s6nA11 ALA 25 H -0.35 0.66 0.34 -0.55 8.40 8.50 1s6nA11 ALA 25 HA -0.13 0.07 0.74 -0.75 4.34 4.26 1s6nA11 ALA 25 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1s6nA11 ASP 26 H -0.16 0.13 0.17 -0.55 8.40 7.99 1s6nA11 ASP 26 HA -0.40 0.28 0.70 -0.75 4.63 4.45 1s6nA11 ASP 26 HB2 -0.11 0.03 0.11 -0.04 2.71 2.70 1s6nA11 ASP 26 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 1s6nA11 THR 27 H -0.25 0.63 0.36 -0.55 8.28 8.48 1s6nA11 THR 27 HA -0.26 0.18 0.57 -0.75 4.39 4.12 1s6nA11 THR 27 HB -1.26 0.06 0.07 -0.04 4.32 3.15 1s6nA11 THR 27 HG23 -0.28 0.04 -0.07 -0.04 1.22 0.87 1s6nA11 GLY 28 H -0.12 0.09 -0.07 -0.55 8.43 7.77 1s6nA11 GLY 28 HA2 -0.02 0.05 0.31 -0.51 4.01 3.85 1s6nA11 GLY 28 HA3 -0.03 0.21 0.68 -0.51 4.01 4.37 1s6nA11 HIS 29 H -0.24 -0.01 -0.37 -0.55 8.41 7.24 1s6nA11 HIS 29 HA -0.01 0.19 0.61 -0.75 4.63 4.67 1s6nA11 HIS 29 HB2 -0.04 -0.13 -0.06 -0.04 3.26 2.99 1s6nA11 HIS 29 HB3 -0.02 0.08 0.07 -0.04 3.20 3.29 1s6nA11 HIS 29 HD2 -0.02 0.04 -0.15 -0.04 6.97 6.81 1s6nA11 HIS 29 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 1s6nA11 GLY 30 H -0.02 -0.14 -0.30 -0.55 8.43 7.43 1s6nA11 GLY 30 HA2 -0.03 0.02 0.25 -0.51 4.01 3.75 1s6nA11 GLY 30 HA3 0.00 0.24 0.68 -0.51 4.01 4.42 1s6nA11 THR 31 H -0.05 -0.17 -0.06 -0.55 8.28 7.45 1s6nA11 THR 31 HA -0.10 0.29 0.63 -0.75 4.39 4.46 1s6nA11 THR 31 HB -0.06 0.12 -0.03 -0.04 4.32 4.31 1s6nA11 THR 31 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 1s6nA11 VAL 32 H -0.18 0.80 0.33 -0.55 8.24 8.63 1s6nA11 VAL 32 HA -0.42 0.23 0.90 -0.75 4.13 4.09 1s6nA11 VAL 32 HB -0.47 -0.00 -0.14 -0.04 2.12 1.46 1s6nA11 VAL 32 HG13 -1.01 -0.01 -0.25 -0.04 0.97 -0.34 1s6nA11 VAL 32 HG23 -0.22 -0.01 -0.05 -0.04 0.95 0.62 1s6nA11 VAL 33 H -0.27 0.73 0.31 -0.55 8.24 8.46 1s6nA11 VAL 33 HA -0.11 0.19 0.75 -0.75 4.13 4.20 1s6nA11 VAL 33 HB -0.09 0.01 -0.11 -0.04 2.12 1.89 1s6nA11 VAL 33 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 1s6nA11 VAL 33 HG23 -0.15 -0.01 -0.01 -0.04 0.95 0.74 1s6nA11 LEU 34 H -0.09 0.68 0.31 -0.55 8.37 8.73 1s6nA11 LEU 34 HA -0.13 0.20 0.65 -0.75 4.35 4.31 1s6nA11 LEU 34 HB2 -0.18 -0.05 -0.22 -0.04 1.64 1.15 1s6nA11 LEU 34 HB3 -0.08 0.11 0.05 -0.04 1.64 1.67 1s6nA11 LEU 34 HG -0.06 -0.03 -0.09 -0.04 1.64 1.41 1s6nA11 LEU 34 HD13 0.10 -0.01 -0.28 -0.04 0.93 0.70 1s6nA11 LEU 34 HD23 -0.20 0.00 -0.04 -0.04 0.89 0.62 1s6nA11 GLU 35 H -0.03 0.75 0.27 -0.55 8.60 9.05 1s6nA11 GLU 35 HA 0.03 0.30 1.05 -0.75 4.29 4.92 1s6nA11 GLU 35 HB2 0.00 0.00 -0.11 -0.04 2.09 1.94 1s6nA11 GLU 35 HB3 0.03 -0.15 0.07 -0.04 1.99 1.90 1s6nA11 GLU 35 HG2 0.05 0.05 -0.26 -0.04 2.34 2.14 1s6nA11 GLU 35 HG3 0.02 -0.00 -0.57 -0.04 2.34 1.76 1s6nA11 LEU 36 H 0.08 0.70 0.37 -0.55 8.37 8.98 1s6nA11 LEU 36 HA 0.12 0.02 1.03 -0.75 4.35 4.77 1s6nA11 LEU 36 HB2 0.17 0.03 0.01 -0.04 1.64 1.81 1s6nA11 LEU 36 HB3 0.25 0.08 0.01 -0.04 1.64 1.93 1s6nA11 LEU 36 HG 0.10 -0.03 -0.34 -0.04 1.64 1.32 1s6nA11 LEU 36 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 1s6nA11 LEU 36 HD23 -0.53 0.00 -0.31 -0.04 0.89 0.02 1s6nA11 GLN 37 H 0.10 0.81 0.37 -0.55 8.47 9.20 1s6nA11 GLN 37 HA 0.05 0.28 0.98 -0.75 4.36 4.92 1s6nA11 GLN 37 HB2 0.01 0.10 0.01 -0.04 2.15 2.23 1s6nA11 GLN 37 HB3 0.04 -0.07 -0.02 -0.04 2.02 1.93 1s6nA11 GLN 37 HG2 0.05 0.06 -0.13 -0.04 2.40 2.34 1s6nA11 GLN 37 HG3 0.00 -0.06 -0.14 -0.04 2.39 2.14 1s6nA11 GLN 37 HE21 -0.00 0.06 -0.14 -0.04 6.97 6.84 1s6nA11 GLN 37 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 1s6nA11 TYR 38 H 0.02 0.71 0.16 -0.55 8.29 8.63 1s6nA11 TYR 38 HA -0.55 0.17 0.89 -0.75 4.56 4.32 1s6nA11 TYR 38 HB2 -0.46 -0.03 0.09 -0.04 3.06 2.62 1s6nA11 TYR 38 HB3 -0.24 -0.09 0.17 -0.04 2.98 2.78 1s6nA11 TYR 38 HD2 -1.25 -0.01 -0.12 -0.04 7.15 5.73 1s6nA11 TYR 38 HE2 -0.19 0.02 -0.15 -0.04 6.85 6.48 1s6nA11 THR 39 H -0.39 0.36 -0.01 -0.55 8.28 7.69 1s6nA11 THR 39 HA -0.12 0.09 0.28 -0.75 4.39 3.88 1s6nA11 THR 39 HB -0.10 -0.03 0.10 -0.04 4.32 4.25 1s6nA11 THR 39 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.97 1s6nA11 GLY 40 H -0.32 0.52 -0.44 -0.55 8.43 7.64 1s6nA11 GLY 40 HA2 -0.13 0.06 0.62 -0.51 4.01 4.05 1s6nA11 GLY 40 HA3 -0.30 -0.01 0.29 -0.51 4.01 3.48 1s6nA11 THR 41 H -0.03 0.07 0.17 -0.55 8.28 7.94 1s6nA11 THR 41 HA 0.06 0.26 0.75 -0.75 4.39 4.71 1s6nA11 THR 41 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1s6nA11 THR 41 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1s6nA11 ASP 42 H 0.03 0.09 0.12 -0.55 8.40 8.09 1s6nA11 ASP 42 HA 0.03 0.11 0.77 -0.75 4.63 4.79 1s6nA11 ASP 42 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 1s6nA11 ASP 42 HB3 0.00 0.03 -0.08 -0.04 2.70 2.61 1s6nA11 GLY 43 H 0.02 0.09 0.10 -0.55 8.43 8.10 1s6nA11 GLY 43 HA2 0.03 0.03 0.12 -0.51 4.01 3.67 1s6nA11 GLY 43 HA3 0.12 0.12 0.44 -0.51 4.01 4.18 1s6nA11 PRO 44 HA 0.05 0.23 0.51 -0.51 4.44 4.71 1s6nA11 PRO 44 HB2 -0.40 0.00 0.06 -0.04 2.28 1.90 1s6nA11 PRO 44 HB3 0.02 0.09 -0.10 -0.04 2.02 1.99 1s6nA11 PRO 44 HG2 -0.08 0.05 0.04 -0.04 2.03 2.00 1s6nA11 PRO 44 HG3 -0.03 -0.16 -0.09 -0.04 2.03 1.71 1s6nA11 PRO 44 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 1s6nA11 PRO 44 HD3 -0.01 -0.04 0.09 -0.04 3.65 3.65 1s6nA11 CYS 45 H 0.22 0.30 0.33 -0.55 8.50 8.81 1s6nA11 CYS 45 HA 0.15 0.05 0.64 -0.75 4.58 4.66 1s6nA11 CYS 45 HB2 0.10 0.04 -0.63 -0.04 2.97 2.45 1s6nA11 CYS 45 HB3 0.16 0.19 -0.31 -0.04 2.97 2.97 1s6nA11 LYS 46 H 0.19 0.66 0.11 -0.55 8.42 8.83 1s6nA11 LYS 46 HA 0.24 0.05 0.84 -0.75 4.32 4.71 1s6nA11 LYS 46 HB2 0.13 -0.19 -0.09 -0.04 1.87 1.67 1s6nA11 LYS 46 HB3 0.13 0.02 -0.52 -0.04 1.79 1.38 1s6nA11 LYS 46 HG2 0.05 -0.03 -0.04 -0.04 1.46 1.39 1s6nA11 LYS 46 HG3 0.06 -0.12 -0.05 -0.04 1.46 1.32 1s6nA11 LYS 46 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 1s6nA11 LYS 46 HD3 0.08 0.23 -0.18 -0.04 1.68 1.76 1s6nA11 LYS 46 HE2 0.11 -0.15 0.05 -0.04 2.99 2.95 1s6nA11 LYS 46 HE3 -0.02 -0.30 0.05 -0.04 2.99 2.68 1s6nA11 VAL 47 H 0.16 0.01 0.08 -0.55 8.24 7.94 1s6nA11 VAL 47 HA 0.03 0.13 0.14 -0.75 4.13 3.68 1s6nA11 VAL 47 HB 0.06 0.01 -0.01 -0.04 2.12 2.14 1s6nA11 VAL 47 HG13 0.03 -0.04 -0.22 -0.04 0.97 0.71 1s6nA11 VAL 47 HG23 -0.45 -0.02 -0.31 -0.04 0.95 0.13 1s6nA11 PRO 48 HA -0.00 0.16 0.51 -0.51 4.44 4.60 1s6nA11 PRO 48 HB2 -0.00 0.17 0.02 -0.04 2.28 2.42 1s6nA11 PRO 48 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 1s6nA11 PRO 48 HG2 -0.04 -0.13 -0.04 -0.04 2.03 1.78 1s6nA11 PRO 48 HG3 0.01 -0.01 -0.29 -0.04 2.03 1.70 1s6nA11 PRO 48 HD2 -0.03 -0.03 -0.19 -0.04 3.68 3.39 1s6nA11 PRO 48 HD3 0.03 0.28 -0.02 -0.04 3.65 3.89 1s6nA11 ILE 49 H -0.03 0.44 0.22 -0.55 8.25 8.32 1s6nA11 ILE 49 HA -0.04 0.28 0.95 -0.75 4.18 4.61 1s6nA11 ILE 49 HB -0.14 -0.06 -0.08 -0.04 1.89 1.57 1s6nA11 ILE 49 HG12 -0.02 -0.00 -0.16 -0.04 1.49 1.27 1s6nA11 ILE 49 HG13 -0.01 0.12 0.05 -0.04 1.21 1.33 1s6nA11 ILE 49 HG23 -0.05 0.02 -0.02 -0.04 0.93 0.84 1s6nA11 ILE 49 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.64 1s6nA11 SER 50 H 0.01 0.67 0.28 -0.55 8.46 8.88 1s6nA11 SER 50 HA 0.00 0.16 0.69 -0.75 4.49 4.59 1s6nA11 SER 50 HB2 0.01 0.10 -0.37 -0.04 3.95 3.65 1s6nA11 SER 50 HB3 0.03 -0.08 -0.08 -0.04 3.93 3.77 1s6nA11 SER 51 H 0.01 0.21 -0.00 -0.55 8.46 8.12 1s6nA11 SER 51 HA 0.03 0.20 0.72 -0.75 4.49 4.68 1s6nA11 SER 51 HB2 -0.01 0.03 -0.23 -0.04 3.95 3.69 1s6nA11 SER 51 HB3 -0.01 -0.09 -0.06 -0.04 3.93 3.73 1s6nA11 VAL 52 H 0.05 0.75 0.28 -0.55 8.24 8.77 1s6nA11 VAL 52 HA 0.00 0.09 0.89 -0.75 4.13 4.36 1s6nA11 VAL 52 HB 0.03 -0.09 -0.07 -0.04 2.12 1.95 1s6nA11 VAL 52 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1s6nA11 VAL 52 HG23 0.09 -0.04 -0.27 -0.04 0.95 0.69 1s6nA11 ALA 53 H -0.02 0.22 0.17 -0.55 8.40 8.22 1s6nA11 ALA 53 HA -0.15 0.37 0.23 -0.75 4.34 4.03 1s6nA11 ALA 53 HB3 -0.04 0.03 0.11 -0.04 1.41 1.48 1s6nA11 SER 54 H -0.02 0.06 -0.10 -0.55 8.46 7.85 1s6nA11 SER 54 HA -0.01 0.24 0.74 -0.75 4.49 4.71 1s6nA11 SER 54 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 1s6nA11 SER 54 HB3 0.01 0.10 -0.00 -0.04 3.93 4.00 1s6nA11 LEU 55 H 0.17 0.24 -0.22 -0.55 8.37 8.01 1s6nA11 LEU 55 HA 0.22 0.04 0.19 -0.75 4.35 4.05 1s6nA11 LEU 55 HB2 0.23 0.10 -0.29 -0.04 1.64 1.64 1s6nA11 LEU 55 HB3 0.13 0.02 0.11 -0.04 1.64 1.87 1s6nA11 LEU 55 HG 0.36 -0.02 -0.06 -0.04 1.64 1.87 1s6nA11 LEU 55 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 1s6nA11 LEU 55 HD23 0.14 -0.00 -0.04 -0.04 0.89 0.95 1s6nA11 ASN 56 H 0.07 -0.05 -0.86 -0.55 8.53 7.15 1s6nA11 ASN 56 HA 0.05 0.12 0.27 -0.75 4.76 4.44 1s6nA11 ASN 56 HB2 0.03 0.06 0.10 -0.04 2.88 3.02 1s6nA11 ASN 56 HB3 0.04 0.10 -0.00 -0.04 2.79 2.89 1s6nA11 ASN 56 HD21 0.02 0.09 0.15 -0.04 7.03 7.25 1s6nA11 ASN 56 HD22 0.01 -0.02 0.07 -0.04 7.74 7.76 1s6nA11 ASP 57 H 0.06 0.74 -0.03 -0.55 8.40 8.62 1s6nA11 ASP 57 HA 0.03 0.03 -0.02 -0.75 4.63 3.92 1s6nA11 ASP 57 HB2 0.06 0.02 -0.03 -0.04 2.71 2.72 1s6nA11 ASP 57 HB3 0.04 0.04 -0.00 -0.04 2.70 2.74 1s6nA11 LEU 58 H 0.04 0.03 -0.57 -0.55 8.37 7.32 1s6nA11 LEU 58 HA 0.03 0.06 0.46 -0.75 4.35 4.15 1s6nA11 LEU 58 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 1s6nA11 LEU 58 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1s6nA11 LEU 58 HG 0.03 0.13 -0.25 -0.04 1.64 1.51 1s6nA11 LEU 58 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 1s6nA11 LEU 58 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1s6nA11 THR 59 H 0.02 0.39 -0.47 -0.55 8.28 7.67 1s6nA11 THR 59 HA -0.00 0.11 0.38 -0.75 4.39 4.12 1s6nA11 THR 59 HB 0.01 -0.07 0.04 -0.04 4.32 4.26 1s6nA11 THR 59 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1s6nA11 PRO 60 HA -0.01 -0.07 0.40 -0.51 4.44 4.25 1s6nA11 PRO 60 HB2 -0.06 0.18 0.09 -0.04 2.28 2.45 1s6nA11 PRO 60 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.04 1s6nA11 PRO 60 HG2 -0.17 0.02 0.10 -0.04 2.03 1.94 1s6nA11 PRO 60 HG3 -0.10 0.04 0.09 -0.04 2.03 2.03 1s6nA11 PRO 60 HD2 -0.08 0.07 0.12 -0.04 3.68 3.75 1s6nA11 PRO 60 HD3 -0.02 0.17 0.04 -0.04 3.65 3.79 1s6nA11 VAL 61 H -0.01 0.07 0.39 -0.55 8.24 8.15 1s6nA11 VAL 61 HA -0.02 0.13 0.72 -0.75 4.13 4.21 1s6nA11 VAL 61 HB -0.00 -0.15 0.20 -0.04 2.12 2.13 1s6nA11 VAL 61 HG13 0.01 0.01 0.06 -0.04 0.97 1.01 1s6nA11 VAL 61 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 1s6nA11 GLY 62 H -0.01 0.37 0.29 -0.55 8.43 8.54 1s6nA11 GLY 62 HA2 -0.01 0.33 0.65 -0.51 4.01 4.47 1s6nA11 GLY 62 HA3 -0.01 0.07 0.39 -0.51 4.01 3.95 1s6nA11 ARG 63 H -0.02 0.27 0.26 -0.55 8.46 8.42 1s6nA11 ARG 63 HA -0.02 0.10 0.71 -0.75 4.34 4.38 1s6nA11 ARG 63 HB2 -0.02 -0.05 0.15 -0.04 1.90 1.93 1s6nA11 ARG 63 HB3 -0.03 0.12 -0.03 -0.04 1.80 1.82 1s6nA11 ARG 63 HG2 -0.01 0.15 -0.06 -0.04 1.67 1.71 1s6nA11 ARG 63 HG3 -0.02 -0.16 -0.33 -0.04 1.67 1.12 1s6nA11 ARG 63 HD2 -0.01 -0.06 -0.12 -0.04 3.22 2.99 1s6nA11 ARG 63 HD3 -0.01 0.17 -0.06 -0.04 3.22 3.28 1s6nA11 LEU 64 H -0.01 0.20 0.15 -0.55 8.37 8.16 1s6nA11 LEU 64 HA -0.02 0.05 0.82 -0.75 4.35 4.44 1s6nA11 LEU 64 HB2 -0.00 0.08 0.04 -0.04 1.64 1.72 1s6nA11 LEU 64 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.66 1s6nA11 LEU 64 HG -0.00 0.08 0.04 -0.04 1.64 1.72 1s6nA11 LEU 64 HD13 -0.01 0.01 -0.32 -0.04 0.93 0.57 1s6nA11 LEU 64 HD23 -0.00 0.01 0.06 -0.04 0.89 0.91 1s6nA11 VAL 65 H -0.02 0.50 0.29 -0.55 8.24 8.47 1s6nA11 VAL 65 HA -0.01 0.18 0.71 -0.75 4.13 4.25 1s6nA11 VAL 65 HB -0.01 -0.05 -0.27 -0.04 2.12 1.75 1s6nA11 VAL 65 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 1s6nA11 VAL 65 HG23 -0.01 -0.00 -0.43 -0.04 0.95 0.46 1s6nA11 THR 66 H -0.01 0.42 0.25 -0.55 8.28 8.39 1s6nA11 THR 66 HA -0.00 0.04 0.34 -0.75 4.39 4.02 1s6nA11 THR 66 HB -0.01 0.03 0.23 -0.04 4.32 4.53 1s6nA11 THR 66 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 1s6nA11 VAL 67 H 0.00 0.15 -0.11 -0.55 8.24 7.73 1s6nA11 VAL 67 HA 0.02 0.12 0.64 -0.75 4.13 4.16 1s6nA11 VAL 67 HB 0.00 0.04 -0.37 -0.04 2.12 1.75 1s6nA11 VAL 67 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.64 1s6nA11 VAL 67 HG23 0.03 0.06 0.06 -0.04 0.95 1.06 1s6nA11 ASN 68 H 0.05 0.09 0.11 -0.55 8.53 8.24 1s6nA11 ASN 68 HA 0.04 0.36 0.71 -0.75 4.76 5.12 1s6nA11 ASN 68 HB2 0.04 -0.00 0.14 -0.04 2.88 3.01 1s6nA11 ASN 68 HB3 0.11 -0.10 0.16 -0.04 2.79 2.91 1s6nA11 ASN 68 HD21 -0.04 -0.10 -0.01 -0.04 7.03 6.83 1s6nA11 ASN 68 HD22 -0.11 0.29 0.01 -0.04 7.74 7.88 1s6nA11 PRO 69 HA 0.05 -0.01 0.18 -0.51 4.44 4.15 1s6nA11 PRO 69 HB2 0.01 0.19 0.21 -0.04 2.28 2.65 1s6nA11 PRO 69 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1s6nA11 PRO 69 HG2 0.04 0.07 0.21 -0.04 2.03 2.31 1s6nA11 PRO 69 HG3 0.02 0.02 0.19 -0.04 2.03 2.21 1s6nA11 PRO 69 HD2 0.04 0.10 0.24 -0.04 3.68 4.03 1s6nA11 PRO 69 HD3 0.03 0.21 0.35 -0.04 3.65 4.19 1s6nA11 PHE 70 H 0.16 0.40 0.35 -0.55 8.34 8.70 1s6nA11 PHE 70 HA 0.06 -0.08 0.66 -0.75 4.62 4.50 1s6nA11 PHE 70 HB2 0.03 0.01 0.05 -0.04 3.15 3.20 1s6nA11 PHE 70 HB3 -0.03 0.10 -0.12 -0.04 3.06 2.97 1s6nA11 PHE 70 HD2 -0.11 0.12 -0.19 -0.04 7.28 7.05 1s6nA11 PHE 70 HE2 -0.19 0.01 -0.04 -0.04 7.38 7.12 1s6nA11 PHE 70 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.16 1s6nA11 VAL 71 H 0.23 0.77 0.33 -0.55 8.24 9.02 1s6nA11 VAL 71 HA -0.10 0.07 0.71 -0.75 4.13 4.05 1s6nA11 VAL 71 HB 0.14 -0.27 0.42 -0.04 2.12 2.37 1s6nA11 VAL 71 HG13 -0.19 0.03 -0.01 -0.04 0.97 0.76 1s6nA11 VAL 71 HG23 0.35 0.04 0.06 -0.04 0.95 1.36 1s6nA11 SER 72 H -0.50 0.41 0.16 -0.55 8.46 7.99 1s6nA11 SER 72 HA -0.11 0.09 0.33 -0.75 4.49 4.04 1s6nA11 SER 72 HB2 -1.31 0.09 0.07 -0.04 3.95 2.76 1s6nA11 SER 72 HB3 -0.36 -0.02 0.04 -0.04 3.93 3.55 1s6nA11 VAL 73 H -0.12 0.18 -0.54 -0.55 8.24 7.22 1s6nA11 VAL 73 HA -0.01 0.11 0.61 -0.75 4.13 4.08 1s6nA11 VAL 73 HB -0.10 -0.19 -0.26 -0.04 2.12 1.53 1s6nA11 VAL 73 HG13 -0.03 0.05 0.01 -0.04 0.97 0.96 1s6nA11 VAL 73 HG23 -0.13 0.04 -0.29 -0.04 0.95 0.53 1s6nA11 ALA 74 H -0.03 0.18 0.08 -0.55 8.40 8.09 1s6nA11 ALA 74 HA -0.00 0.14 0.23 -0.75 4.34 3.95 1s6nA11 ALA 74 HB3 0.00 0.07 0.07 -0.04 1.41 1.51 1s6nA11 THR 75 H -0.05 0.02 -0.17 -0.55 8.28 7.54 1s6nA11 THR 75 HA -0.04 0.15 0.44 -0.75 4.39 4.18 1s6nA11 THR 75 HB -0.06 0.03 -0.03 -0.04 4.32 4.22 1s6nA11 THR 75 HG23 -0.03 0.02 0.07 -0.04 1.22 1.23 1s6nA11 ALA 76 H -0.27 0.30 -1.00 -0.55 8.40 6.88 1s6nA11 ALA 76 HA -0.26 0.01 0.31 -0.75 4.34 3.66 1s6nA11 ALA 76 HB3 -0.80 0.01 0.07 -0.04 1.41 0.65 1s6nA11 ASN 77 H -0.10 0.29 -0.97 -0.55 8.53 7.21 1s6nA11 ASN 77 HA 0.16 0.22 0.31 -0.75 4.76 4.69 1s6nA11 ASN 77 HB2 -0.00 -0.06 0.06 -0.04 2.88 2.83 1s6nA11 ASN 77 HB3 0.03 0.02 0.19 -0.04 2.79 3.00 1s6nA11 ASN 77 HD21 0.15 0.61 0.30 -0.04 7.03 8.05 1s6nA11 ASN 77 HD22 0.05 0.08 0.21 -0.04 7.74 8.04 1s6nA11 ALA 78 H -0.08 0.54 -0.40 -0.55 8.40 7.91 1s6nA11 ALA 78 HA -0.02 0.04 0.36 -0.75 4.34 3.96 1s6nA11 ALA 78 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.28 1s6nA11 LYS 79 H 0.00 0.20 0.07 -0.55 8.42 8.13 1s6nA11 LYS 79 HA 0.03 0.23 0.87 -0.75 4.32 4.70 1s6nA11 LYS 79 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1s6nA11 LYS 79 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 1s6nA11 LYS 79 HG2 0.03 0.02 -0.10 -0.04 1.46 1.36 1s6nA11 LYS 79 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1s6nA11 LYS 79 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1s6nA11 LYS 79 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1s6nA11 LYS 79 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 1s6nA11 LYS 79 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1s6nA11 VAL 80 H 0.05 0.81 0.25 -0.55 8.24 8.81 1s6nA11 VAL 80 HA 0.01 0.09 0.85 -0.75 4.13 4.33 1s6nA11 VAL 80 HB 0.01 -0.03 -0.19 -0.04 2.12 1.87 1s6nA11 VAL 80 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 1s6nA11 VAL 80 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1s6nA11 LEU 81 H 0.01 0.19 0.18 -0.55 8.37 8.20 1s6nA11 LEU 81 HA 0.00 0.19 0.62 -0.75 4.35 4.41 1s6nA11 LEU 81 HB2 -0.00 0.00 -0.04 -0.04 1.64 1.55 1s6nA11 LEU 81 HB3 -0.01 0.00 0.14 -0.04 1.64 1.73 1s6nA11 LEU 81 HG -0.02 0.01 -0.09 -0.04 1.64 1.50 1s6nA11 LEU 81 HD13 -0.03 -0.00 -0.25 -0.04 0.93 0.60 1s6nA11 LEU 81 HD23 -0.03 0.02 -0.31 -0.04 0.89 0.53 1s6nA11 ILE 82 H -0.02 0.85 0.41 -0.55 8.25 8.94 1s6nA11 ILE 82 HA -0.01 0.08 0.81 -0.75 4.18 4.30 1s6nA11 ILE 82 HB -0.01 0.09 0.12 -0.04 1.89 2.05 1s6nA11 ILE 82 HG12 0.00 0.01 -0.17 -0.04 1.49 1.29 1s6nA11 ILE 82 HG13 0.01 -0.04 -0.51 -0.04 1.21 0.64 1s6nA11 ILE 82 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1s6nA11 ILE 82 HD13 0.01 0.00 -0.12 -0.04 0.88 0.74 1s6nA11 GLU 83 H -0.02 0.13 0.22 -0.55 8.60 8.39 1s6nA11 GLU 83 HA -0.07 0.31 0.84 -0.75 4.29 4.62 1s6nA11 GLU 83 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 1s6nA11 GLU 83 HB3 -0.01 0.05 -0.13 -0.04 1.99 1.87 1s6nA11 GLU 83 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.12 1s6nA11 GLU 83 HG3 0.01 0.01 -0.04 -0.04 2.34 2.27 1s6nA11 LEU 84 H -0.09 0.75 0.36 -0.55 8.37 8.84 1s6nA11 LEU 84 HA -0.04 -0.03 0.81 -0.75 4.35 4.34 1s6nA11 LEU 84 HB2 -0.08 0.03 0.03 -0.04 1.64 1.57 1s6nA11 LEU 84 HB3 -0.06 0.09 -0.14 -0.04 1.64 1.48 1s6nA11 LEU 84 HG -0.03 0.09 -0.05 -0.04 1.64 1.62 1s6nA11 LEU 84 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.64 1s6nA11 LEU 84 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.65 1s6nA11 GLU 85 H -0.04 0.81 0.17 -0.55 8.60 9.00 1s6nA11 GLU 85 HA -0.06 0.10 0.73 -0.75 4.29 4.31 1s6nA11 GLU 85 HB2 -0.02 -0.04 -0.06 -0.04 2.09 1.93 1s6nA11 GLU 85 HB3 -0.02 -0.23 0.19 -0.04 1.99 1.89 1s6nA11 GLU 85 HG2 -0.02 0.09 -0.32 -0.04 2.34 2.05 1s6nA11 GLU 85 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.19 1s6nA11 PRO 86 HA -0.04 0.04 0.56 -0.51 4.44 4.50 1s6nA11 PRO 86 HB2 -0.02 0.12 -0.17 -0.04 2.28 2.17 1s6nA11 PRO 86 HB3 -0.08 -0.07 -0.06 -0.04 2.02 1.77 1s6nA11 PRO 86 HG2 -0.14 0.12 0.07 -0.04 2.03 2.04 1s6nA11 PRO 86 HG3 -0.19 -0.09 -0.10 -0.04 2.03 1.60 1s6nA11 PRO 86 HD2 -0.10 0.23 0.30 -0.04 3.68 4.07 1s6nA11 PRO 86 HD3 -0.14 0.01 0.25 -0.04 3.65 3.74 1s6nA11 PRO 87 HA 0.03 0.15 0.53 -0.51 4.44 4.64 1s6nA11 PRO 87 HB2 0.04 0.04 0.01 -0.04 2.28 2.34 1s6nA11 PRO 87 HB3 0.03 0.20 -0.16 -0.04 2.02 2.05 1s6nA11 PRO 87 HG2 -0.02 0.25 -0.05 -0.04 2.03 2.18 1s6nA11 PRO 87 HG3 -0.01 -0.20 -0.17 -0.04 2.03 1.62 1s6nA11 PRO 87 HD2 -0.01 -0.05 0.11 -0.04 3.68 3.68 1s6nA11 PRO 87 HD3 -0.01 0.20 0.06 -0.04 3.65 3.86 1s6nA11 PHE 88 H 0.27 0.08 0.10 -0.55 8.34 8.23 1s6nA11 PHE 88 HA 0.04 0.18 0.42 -0.75 4.62 4.50 1s6nA11 PHE 88 HB2 0.01 -0.06 0.11 -0.04 3.15 3.17 1s6nA11 PHE 88 HB3 0.01 0.06 0.00 -0.04 3.06 3.09 1s6nA11 PHE 88 HD2 0.02 0.06 0.09 -0.04 7.28 7.41 1s6nA11 PHE 88 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 1s6nA11 PHE 88 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 1s6nA11 GLY 89 H 0.17 0.69 -0.02 -0.55 8.43 8.73 1s6nA11 GLY 89 HA2 0.08 -0.10 -0.36 -0.51 4.01 3.13 1s6nA11 GLY 89 HA3 0.06 0.11 0.43 -0.51 4.01 4.10 1s6nA11 ASP 90 H -0.01 0.49 0.00 -0.55 8.40 8.33 1s6nA11 ASP 90 HA 0.07 0.01 0.90 -0.75 4.63 4.85 1s6nA11 ASP 90 HB2 -0.20 0.08 0.16 -0.04 2.71 2.71 1s6nA11 ASP 90 HB3 -0.72 0.08 0.09 -0.04 2.70 2.10 1s6nA11 SER 91 H 0.03 0.61 0.08 -0.55 8.46 8.63 1s6nA11 SER 91 HA -0.05 0.11 0.54 -0.75 4.49 4.34 1s6nA11 SER 91 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.88 1s6nA11 SER 91 HB3 0.03 0.30 -0.30 -0.04 3.93 3.92 1s6nA11 TYR 92 H -0.02 0.75 0.24 -0.55 8.29 8.71 1s6nA11 TYR 92 HA 0.08 0.12 1.01 -0.75 4.56 5.02 1s6nA11 TYR 92 HB2 0.12 -0.13 0.09 -0.04 3.06 3.10 1s6nA11 TYR 92 HB3 0.19 0.07 0.06 -0.04 2.98 3.26 1s6nA11 TYR 92 HD2 0.14 -0.09 -0.16 -0.04 7.15 7.01 1s6nA11 TYR 92 HE2 0.12 0.01 -0.05 -0.04 6.85 6.89 1s6nA11 ILE 93 H 0.07 0.77 0.23 -0.55 8.25 8.77 1s6nA11 ILE 93 HA 0.07 0.29 0.69 -0.75 4.18 4.48 1s6nA11 ILE 93 HB 0.02 -0.12 0.10 -0.04 1.89 1.85 1s6nA11 ILE 93 HG12 0.08 0.06 -0.23 -0.04 1.49 1.35 1s6nA11 ILE 93 HG13 -0.05 -0.02 -0.14 -0.04 1.21 0.96 1s6nA11 ILE 93 HG23 0.06 0.04 -0.08 -0.04 0.93 0.91 1s6nA11 ILE 93 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.60 1s6nA11 VAL 94 H 0.08 0.24 0.08 -0.55 8.24 8.09 1s6nA11 VAL 94 HA 0.10 0.11 0.78 -0.75 4.13 4.37 1s6nA11 VAL 94 HB 0.05 -0.03 -0.01 -0.04 2.12 2.09 1s6nA11 VAL 94 HG13 0.05 0.03 -0.09 -0.04 0.97 0.92 1s6nA11 VAL 94 HG23 0.10 0.00 -0.15 -0.04 0.95 0.86 1s6nA11 VAL 95 H 0.07 0.75 0.22 -0.55 8.24 8.74 1s6nA11 VAL 95 HA -0.07 0.27 0.86 -0.75 4.13 4.44 1s6nA11 VAL 95 HB -0.17 -0.07 0.01 -0.04 2.12 1.85 1s6nA11 VAL 95 HG13 -0.36 -0.01 -0.17 -0.04 0.97 0.38 1s6nA11 VAL 95 HG23 -0.09 -0.01 -0.29 -0.04 0.95 0.52 1s6nA11 GLY 96 H -0.04 0.71 0.21 -0.55 8.43 8.77 1s6nA11 GLY 96 HA2 -0.03 0.13 0.50 -0.51 4.01 4.09 1s6nA11 GLY 96 HA3 -0.00 -0.10 0.66 -0.51 4.01 4.06 1s6nA11 ARG 97 H 0.01 0.69 0.21 -0.55 8.46 8.82 1s6nA11 ARG 97 HA 0.02 0.10 0.52 -0.75 4.34 4.23 1s6nA11 ARG 97 HB2 0.02 -0.02 0.08 -0.04 1.90 1.94 1s6nA11 ARG 97 HB3 0.02 0.10 -0.09 -0.04 1.80 1.78 1s6nA11 ARG 97 HG2 0.03 0.18 -0.08 -0.04 1.67 1.76 1s6nA11 ARG 97 HG3 0.02 -0.10 0.11 -0.04 1.67 1.66 1s6nA11 ARG 97 HD2 0.02 -0.06 -0.37 -0.04 3.22 2.77 1s6nA11 ARG 97 HD3 0.02 0.13 0.02 -0.04 3.22 3.35 1s6nA11 GLY 98 H 0.02 0.17 0.05 -0.55 8.43 8.12 1s6nA11 GLY 98 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 1s6nA11 GLY 98 HA3 0.02 -0.00 0.35 -0.51 4.01 3.86 1s6nA11 GLU 99 H 0.01 0.11 0.28 -0.55 8.60 8.45 1s6nA11 GLU 99 HA 0.01 0.12 0.62 -0.75 4.29 4.29 1s6nA11 GLU 99 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1s6nA11 GLU 99 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 1s6nA11 GLU 99 HG2 0.01 0.04 -0.19 -0.04 2.34 2.16 1s6nA11 GLU 99 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1s6nA11 GLN 100 H 0.01 0.46 0.10 -0.55 8.47 8.50 1s6nA11 GLN 100 HA 0.01 0.18 0.82 -0.75 4.36 4.62 1s6nA11 GLN 100 HB2 0.02 0.05 0.17 -0.04 2.15 2.35 1s6nA11 GLN 100 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1s6nA11 GLN 100 HG2 0.02 0.06 0.23 -0.04 2.40 2.66 1s6nA11 GLN 100 HG3 0.02 -0.07 0.28 -0.04 2.39 2.58 1s6nA11 GLN 100 HE21 0.02 0.04 0.07 -0.04 6.97 7.06 1s6nA11 GLN 100 HE22 0.03 -0.00 0.07 -0.04 7.69 7.74 1s6nA11 GLN 101 H 0.01 0.33 0.02 -0.55 8.47 8.29 1s6nA11 GLN 101 HA 0.00 0.22 1.00 -0.75 4.36 4.83 1s6nA11 GLN 101 HB2 0.02 0.03 -0.15 -0.04 2.15 2.01 1s6nA11 GLN 101 HB3 0.02 -0.08 -0.56 -0.04 2.02 1.36 1s6nA11 GLN 101 HG2 0.02 0.07 -0.25 -0.04 2.40 2.21 1s6nA11 GLN 101 HG3 0.02 0.01 -0.12 -0.04 2.39 2.26 1s6nA11 GLN 101 HE21 0.04 0.09 -0.90 -0.04 6.97 6.17 1s6nA11 GLN 101 HE22 0.05 -0.06 -0.31 -0.04 7.69 7.34 1s6nA11 ILE 102 H 0.02 0.70 0.29 -0.55 8.25 8.70 1s6nA11 ILE 102 HA 0.08 0.10 0.72 -0.75 4.18 4.32 1s6nA11 ILE 102 HB 0.08 -0.03 -0.07 -0.04 1.89 1.83 1s6nA11 ILE 102 HG12 -0.01 0.05 -0.26 -0.04 1.49 1.23 1s6nA11 ILE 102 HG13 -0.06 0.15 -0.12 -0.04 1.21 1.14 1s6nA11 ILE 102 HG23 0.19 -0.02 0.10 -0.04 0.93 1.16 1s6nA11 ILE 102 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.48 1s6nA11 ASN 103 H 0.14 0.28 0.20 -0.55 8.53 8.60 1s6nA11 ASN 103 HA 0.15 0.20 0.72 -0.75 4.76 5.07 1s6nA11 ASN 103 HB2 -0.07 0.03 -0.09 -0.04 2.88 2.70 1s6nA11 ASN 103 HB3 0.06 0.02 -0.04 -0.04 2.79 2.80 1s6nA11 ASN 103 HD21 0.14 0.01 -0.15 -0.04 7.03 6.98 1s6nA11 ASN 103 HD22 0.11 0.01 -0.06 -0.04 7.74 7.77 1s6nA11 HIS 104 H -0.06 0.69 0.29 -0.55 8.41 8.78 1s6nA11 HIS 104 HA -0.53 0.15 0.82 -0.75 4.63 4.31 1s6nA11 HIS 104 HB2 -0.65 0.07 0.08 -0.04 3.26 2.73 1s6nA11 HIS 104 HB3 -0.32 0.01 0.01 -0.04 3.20 2.85 1s6nA11 HIS 104 HD2 -0.18 0.06 0.15 -0.04 6.97 6.95 1s6nA11 HIS 104 HE1 -0.38 0.00 -0.08 -0.04 7.75 7.25 1s6nA11 HIS 105 H -0.10 0.23 0.20 -0.55 8.41 8.20 1s6nA11 HIS 105 HA 0.13 0.10 1.00 -0.75 4.63 5.10 1s6nA11 HIS 105 HB2 -0.16 0.01 0.07 -0.04 3.26 3.15 1s6nA11 HIS 105 HB3 -0.27 0.02 -0.02 -0.04 3.20 2.89 1s6nA11 HIS 105 HD2 -0.20 0.02 -0.06 -0.04 6.97 6.69 1s6nA11 HIS 105 HE1 -0.21 -0.01 -0.16 -0.04 7.75 7.31 1s6nA11 TRP 106 H 0.36 0.46 0.25 -0.55 7.97 8.50 1s6nA11 TRP 106 HA -0.30 0.12 0.58 -0.75 4.62 4.26 1s6nA11 TRP 106 HB2 -0.06 -0.02 -0.10 -0.04 3.23 3.01 1s6nA11 TRP 106 HB3 -0.05 0.04 -0.05 -0.04 3.23 3.13 1s6nA11 TRP 106 HD1 -0.07 0.05 0.07 -0.04 7.22 7.24 1s6nA11 TRP 106 HE1 -0.04 0.43 0.06 -0.04 10.20 10.61 1s6nA11 TRP 106 HE3 -0.04 0.00 -0.23 -0.04 7.59 7.28 1s6nA11 TRP 106 HZ2 -0.02 -0.01 0.09 -0.04 7.44 7.45 1s6nA11 TRP 106 HZ3 -0.05 -0.02 -0.03 -0.04 7.13 7.00 1s6nA11 TRP 106 HH2 -0.03 -0.05 0.05 -0.04 7.19 7.13 1s6nA11 HIS 107 H -0.47 0.27 0.13 -0.55 8.41 7.79 1s6nA11 HIS 107 HA 0.02 0.14 0.84 -0.75 4.63 4.87 1s6nA11 HIS 107 HB2 -0.38 0.03 0.10 -0.04 3.26 2.97 1s6nA11 HIS 107 HB3 -0.12 -0.07 -0.02 -0.04 3.20 2.95 1s6nA11 HIS 107 HD2 -0.21 0.04 -0.05 -0.04 6.97 6.71 1s6nA11 HIS 107 HE1 0.17 0.02 -0.12 -0.04 7.75 7.78 1s6nA11 LYS 108 H 0.10 0.81 0.09 -0.55 8.42 8.87 1s6nA11 LYS 108 HA 0.08 0.01 0.80 -0.75 4.32 4.45 1s6nA11 LYS 108 HB2 0.36 -0.02 -0.41 -0.04 1.87 1.77 1s6nA11 LYS 108 HB3 0.03 0.18 -0.17 -0.04 1.79 1.79 1s6nA11 LYS 108 HG2 -0.22 0.00 -0.25 -0.04 1.46 0.95 1s6nA11 LYS 108 HG3 0.09 -0.07 -0.06 -0.04 1.46 1.38 1s6nA11 LYS 108 HD2 0.10 -0.08 -0.14 -0.04 1.69 1.53 1s6nA11 LYS 108 HD3 -0.18 0.18 -0.16 -0.04 1.68 1.48 1s6nA11 LYS 108 HE2 -0.30 0.03 -0.06 -0.04 2.99 2.61 1s6nA11 LYS 108 HE3 -0.03 -0.08 -0.07 -0.04 2.99 2.77 1s6nA11 SER 109 H 0.04 -0.11 0.10 -0.55 8.46 7.95 1s6nA11 SER 109 HA 0.08 0.01 0.39 -0.75 4.49 4.21 1s6nA11 SER 109 HB2 0.27 0.14 0.06 -0.04 3.95 4.38 1s6nA11 SER 109 HB3 0.23 0.02 0.20 -0.04 3.93 4.34 1s6nA11 GLY 110 H 0.04 0.39 -0.07 -0.55 8.43 8.24 1s6nA11 GLY 110 HA2 0.03 0.07 0.27 -0.51 4.01 3.86 1s6nA11 GLY 110 HA3 0.06 0.14 0.82 -0.51 4.01 4.52 1s6nA11 SER 111 H 0.01 0.51 -0.23 -0.55 8.46 8.21 1s6nA11 SER 111 HA 0.02 0.08 -0.05 -0.75 4.49 3.79 1s6nA11 SER 111 HB2 0.03 0.16 0.02 -0.04 3.95 4.12 1s6nA11 SER 111 HB3 -0.10 -0.15 -0.25 -0.04 3.93 3.39 1s6nA11 SER 112 H 0.01 0.17 0.06 -0.55 8.46 8.15 1s6nA11 SER 112 HA -0.01 0.14 0.51 -0.75 4.49 4.37 1s6nA11 SER 112 HB2 0.03 -0.03 0.01 -0.04 3.95 3.92 1s6nA11 SER 112 HB3 0.02 0.05 0.08 -0.04 3.93 4.03 1s6nA11 ILE 113 H -0.20 -0.04 -0.49 -0.55 8.25 6.97 1s6nA11 ILE 113 HA -0.11 0.26 0.63 -0.75 4.18 4.21 1s6nA11 ILE 113 HB -0.22 0.06 -0.10 -0.04 1.89 1.58 1s6nA11 ILE 113 HG12 -0.14 0.01 0.02 -0.04 1.49 1.34 1s6nA11 ILE 113 HG13 -0.14 -0.04 0.13 -0.04 1.21 1.12 1s6nA11 ILE 113 HG23 -0.62 -0.03 -0.06 -0.04 0.93 0.17 1s6nA11 ILE 113 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 1s6nA11 GLY 114 H -0.07 0.67 -0.38 -0.55 8.43 8.10 1s6nA11 GLY 114 HA2 -0.03 0.13 0.23 -0.51 4.01 3.83 1s6nA11 GLY 114 HA3 -0.04 0.08 0.17 -0.51 4.01 3.71 1s6nA11 LYS 115 H -0.10 0.45 -0.69 -0.55 8.42 7.52 1s6nA11 LYS 115 HA -0.05 0.17 0.26 -0.75 4.32 3.94 1s6nA11 LYS 115 HB2 -0.11 0.13 0.03 -0.04 1.87 1.88 1s6nA11 LYS 115 HB3 -0.14 -0.08 -0.07 -0.04 1.79 1.45 1s6nA11 LYS 115 HG2 -0.21 0.03 0.02 -0.04 1.46 1.26 1s6nA11 LYS 115 HG3 -0.19 0.06 -0.08 -0.04 1.46 1.21 1s6nA11 LYS 115 HD2 -0.09 -0.04 0.06 -0.04 1.69 1.58 1s6nA11 LYS 115 HD3 -0.14 0.03 0.04 -0.04 1.68 1.56 1s6nA11 LYS 115 HE2 -0.11 -0.01 0.06 -0.04 2.99 2.89 1s6nA11 LYS 115 HE3 -0.48 0.02 0.08 -0.04 2.99 2.58