============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 76.725 -5.478 26.228 -99.200 -91.000 TYR 8 0.840 70.204 -11.537 23.416 -99.200 -91.000 PHE 38 1.000 55.731 -2.509 22.662 -99.200 -91.000 TYR 44 0.840 51.596 -2.048 10.812 -99.200 -91.000 TRP 45 1.040 56.166 -1.878 14.055 -99.200 -91.000 TRP6 45 1.020 57.683 -1.160 15.727 -99.200 -91.000 TRP 51 1.040 55.194 -7.986 -5.209 -99.200 -91.000 TRP6 51 1.020 56.300 -6.616 -6.800 -99.200 -91.000 TYR 59 0.840 56.644 -0.840 10.241 -99.200 -91.000 HIS 86 0.900 67.965 3.841 -8.028 -99.200 -91.000 HIS 93 0.900 62.817 5.221 3.962 -99.200 -91.000 TYR 103 0.840 73.926 -1.018 28.985 -99.200 -91.000 PHE 121 1.000 73.885 -2.169 1.885 -99.200 -91.000 TYR 123 0.840 64.603 -7.644 4.746 -99.200 -91.000 TYR 126 0.840 67.808 2.592 -4.478 -99.200 -91.000 PHE 139 1.000 76.890 6.361 15.669 -99.200 -91.000 TYR 140 0.840 73.776 8.033 12.453 -99.200 -91.000 PHE 145 1.000 74.350 4.843 7.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1dA1 MET 1 HA -0.00 -0.03 0.09 -0.75 4.52 3.82 1i1dA1 MET 1 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1i1dA1 MET 1 HB3 0.00 -0.03 0.07 -0.04 2.03 2.04 1i1dA1 MET 1 HG2 -0.00 -0.00 -0.00 -0.04 2.63 2.58 1i1dA1 MET 1 HG3 0.00 -0.01 0.01 -0.04 2.56 2.51 1i1dA1 MET 1 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1i1dA1 SER 2 H 0.01 0.14 0.08 -0.55 8.46 8.15 1i1dA1 SER 2 HA 0.02 0.16 0.97 -0.75 4.49 4.89 1i1dA1 SER 2 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 1i1dA1 SER 2 HB3 0.02 -0.01 0.03 -0.04 3.93 3.92 1i1dA1 LEU 3 H 0.04 0.08 0.11 -0.55 8.37 8.06 1i1dA1 LEU 3 HA 0.00 0.08 0.43 -0.75 4.35 4.11 1i1dA1 LEU 3 HB2 0.09 -0.00 0.10 -0.04 1.64 1.78 1i1dA1 LEU 3 HB3 0.11 0.10 -0.01 -0.04 1.64 1.79 1i1dA1 LEU 3 HG 0.03 0.02 -0.10 -0.04 1.64 1.55 1i1dA1 LEU 3 HD13 0.07 -0.02 -0.24 -0.04 0.93 0.70 1i1dA1 LEU 3 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1i1dA1 PRO 4 HA 0.05 0.06 0.49 -0.51 4.44 4.54 1i1dA1 PRO 4 HB2 0.17 0.04 -0.07 -0.04 2.28 2.37 1i1dA1 PRO 4 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1i1dA1 PRO 4 HG2 -0.39 -0.01 0.03 -0.04 2.03 1.62 1i1dA1 PRO 4 HG3 -0.10 0.12 0.08 -0.04 2.03 2.08 1i1dA1 PRO 4 HD2 -0.13 0.02 0.11 -0.04 3.68 3.64 1i1dA1 PRO 4 HD3 -0.09 0.13 0.14 -0.04 3.65 3.80 1i1dA1 ASP 5 H 0.10 0.09 0.17 -0.55 8.40 8.21 1i1dA1 ASP 5 HA 0.10 0.06 0.45 -0.75 4.63 4.49 1i1dA1 ASP 5 HB2 0.08 -0.02 0.14 -0.04 2.71 2.88 1i1dA1 ASP 5 HB3 0.06 -0.00 0.01 -0.04 2.70 2.73 1i1dA1 GLY 6 H 0.09 0.16 0.18 -0.55 8.43 8.31 1i1dA1 GLY 6 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.83 1i1dA1 GLY 6 HA3 -0.05 0.17 0.80 -0.51 4.01 4.42 1i1dA1 PHE 7 H 0.32 0.57 -0.12 -0.55 8.34 8.55 1i1dA1 PHE 7 HA 0.04 0.29 1.18 -0.75 4.62 5.37 1i1dA1 PHE 7 HB2 0.02 0.12 0.03 -0.04 3.15 3.28 1i1dA1 PHE 7 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.88 1i1dA1 PHE 7 HD2 -0.04 0.07 -0.31 -0.04 7.28 6.96 1i1dA1 PHE 7 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 1i1dA1 PHE 7 HZ 0.26 0.02 -0.04 -0.04 7.32 7.51 1i1dA1 TYR 8 H -0.00 0.44 0.35 -0.55 8.29 8.53 1i1dA1 TYR 8 HA 0.06 0.20 0.87 -0.75 4.56 4.94 1i1dA1 TYR 8 HB2 0.03 0.06 0.13 -0.04 3.06 3.23 1i1dA1 TYR 8 HB3 0.03 -0.00 -0.15 -0.04 2.98 2.81 1i1dA1 TYR 8 HD2 -0.00 0.08 -0.19 -0.04 7.15 7.00 1i1dA1 TYR 8 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.65 1i1dA1 ILE 9 H 0.16 0.26 0.22 -0.55 8.25 8.34 1i1dA1 ILE 9 HA -0.11 0.33 1.19 -0.75 4.18 4.84 1i1dA1 ILE 9 HB 0.00 -0.06 -0.08 -0.04 1.89 1.72 1i1dA1 ILE 9 HG12 0.01 0.01 -0.18 -0.04 1.49 1.28 1i1dA1 ILE 9 HG13 -0.02 0.09 -0.11 -0.04 1.21 1.13 1i1dA1 ILE 9 HG23 0.04 0.00 -0.00 -0.04 0.93 0.93 1i1dA1 ILE 9 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 1i1dA1 ARG 10 H -0.03 0.58 0.37 -0.55 8.46 8.82 1i1dA1 ARG 10 HA 0.08 0.14 0.61 -0.75 4.34 4.41 1i1dA1 ARG 10 HB2 0.13 0.00 0.11 -0.04 1.90 2.10 1i1dA1 ARG 10 HB3 0.28 0.04 -0.13 -0.04 1.80 1.96 1i1dA1 ARG 10 HG2 -0.04 -0.07 -0.17 -0.04 1.67 1.35 1i1dA1 ARG 10 HG3 0.04 0.03 -0.30 -0.04 1.67 1.40 1i1dA1 ARG 10 HD2 0.13 0.10 -0.08 -0.04 3.22 3.33 1i1dA1 ARG 10 HD3 0.33 -0.02 -0.09 -0.04 3.22 3.40 1i1dA1 ARG 11 H 0.06 0.12 0.15 -0.55 8.46 8.23 1i1dA1 ARG 11 HA 0.04 0.29 0.67 -0.75 4.34 4.59 1i1dA1 ARG 11 HB2 0.04 -0.01 0.13 -0.04 1.90 2.03 1i1dA1 ARG 11 HB3 0.06 -0.07 0.12 -0.04 1.80 1.86 1i1dA1 ARG 11 HG2 0.07 0.15 -0.06 -0.04 1.67 1.80 1i1dA1 ARG 11 HG3 0.05 0.09 0.14 -0.04 1.67 1.91 1i1dA1 ARG 11 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 1i1dA1 ARG 11 HD3 0.05 -0.07 0.03 -0.04 3.22 3.19 1i1dA1 MET 12 H 0.09 0.65 0.24 -0.55 8.47 8.90 1i1dA1 MET 12 HA 0.10 -0.04 0.34 -0.75 4.52 4.17 1i1dA1 MET 12 HB2 0.17 0.02 -0.16 -0.04 2.15 2.13 1i1dA1 MET 12 HB3 0.25 0.01 -0.01 -0.04 2.03 2.24 1i1dA1 MET 12 HG2 0.26 0.05 -0.15 -0.04 2.63 2.75 1i1dA1 MET 12 HG3 0.20 -0.05 -0.04 -0.04 2.56 2.63 1i1dA1 MET 12 HE3 0.24 0.00 -0.09 -0.04 2.10 2.22 1i1dA1 GLU 13 H 0.12 0.07 0.15 -0.55 8.60 8.40 1i1dA1 GLU 13 HA 0.07 0.30 0.87 -0.75 4.29 4.77 1i1dA1 GLU 13 HB2 0.08 -0.05 0.03 -0.04 2.09 2.11 1i1dA1 GLU 13 HB3 0.07 -0.13 0.08 -0.04 1.99 1.97 1i1dA1 GLU 13 HG2 0.06 0.04 -0.05 -0.04 2.34 2.35 1i1dA1 GLU 13 HG3 0.07 0.28 -0.31 -0.04 2.34 2.34 1i1dA1 GLU 14 H 0.04 0.24 0.13 -0.55 8.60 8.46 1i1dA1 GLU 14 HA 0.07 0.10 0.37 -0.75 4.29 4.08 1i1dA1 GLU 14 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 1i1dA1 GLU 14 HB3 0.04 -0.00 0.14 -0.04 1.99 2.13 1i1dA1 GLU 14 HG2 0.07 -0.01 -0.19 -0.04 2.34 2.18 1i1dA1 GLU 14 HG3 0.13 -0.04 0.00 -0.04 2.34 2.39 1i1dA1 GLY 15 H 0.09 0.12 -0.20 -0.55 8.43 7.89 1i1dA1 GLY 15 HA2 0.07 0.07 0.38 -0.51 4.01 4.02 1i1dA1 GLY 15 HA3 0.06 0.07 0.29 -0.51 4.01 3.93 1i1dA1 ASP 16 H 0.19 0.56 -0.60 -0.55 8.40 8.00 1i1dA1 ASP 16 HA 0.04 0.13 0.56 -0.75 4.63 4.60 1i1dA1 ASP 16 HB2 0.21 0.19 0.06 -0.04 2.71 3.13 1i1dA1 ASP 16 HB3 0.08 -0.08 0.12 -0.04 2.70 2.78 1i1dA1 LEU 17 H 0.00 0.38 -0.34 -0.55 8.37 7.86 1i1dA1 LEU 17 HA -0.89 0.04 0.21 -0.75 4.35 2.96 1i1dA1 LEU 17 HB2 -0.60 0.08 0.10 -0.04 1.64 1.17 1i1dA1 LEU 17 HB3 -0.18 -0.01 0.10 -0.04 1.64 1.50 1i1dA1 LEU 17 HG -0.29 0.00 -0.39 -0.04 1.64 0.92 1i1dA1 LEU 17 HD13 -0.84 -0.01 -0.04 -0.04 0.93 0.00 1i1dA1 LEU 17 HD23 -0.12 0.03 -0.13 -0.04 0.89 0.63 1i1dA1 GLU 18 H -0.10 0.18 -0.11 -0.55 8.60 8.03 1i1dA1 GLU 18 HA -0.11 0.09 0.44 -0.75 4.29 3.96 1i1dA1 GLU 18 HB2 -0.06 0.00 0.11 -0.04 2.09 2.10 1i1dA1 GLU 18 HB3 -0.04 0.03 0.11 -0.04 1.99 2.05 1i1dA1 GLU 18 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.30 1i1dA1 GLU 18 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 1i1dA1 GLN 19 H -0.04 0.15 -0.12 -0.55 8.47 7.91 1i1dA1 GLN 19 HA -0.02 0.09 0.52 -0.75 4.36 4.19 1i1dA1 GLN 19 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 1i1dA1 GLN 19 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.01 1i1dA1 GLN 19 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1i1dA1 GLN 19 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 1i1dA1 GLN 19 HE21 0.00 0.31 0.17 -0.04 6.97 7.41 1i1dA1 GLN 19 HE22 0.00 -0.03 0.08 -0.04 7.69 7.70 1i1dA1 VAL 20 H -0.05 0.69 -0.05 -0.55 8.24 8.27 1i1dA1 VAL 20 HA 0.01 0.04 0.46 -0.75 4.13 3.88 1i1dA1 VAL 20 HB -0.07 0.09 0.01 -0.04 2.12 2.12 1i1dA1 VAL 20 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.90 1i1dA1 VAL 20 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.98 1i1dA1 THR 21 H -0.12 0.58 -0.11 -0.55 8.28 8.08 1i1dA1 THR 21 HA -0.04 0.02 0.33 -0.75 4.39 3.94 1i1dA1 THR 21 HB -0.07 -0.03 0.00 -0.04 4.32 4.18 1i1dA1 THR 21 HG23 -0.18 0.00 0.01 -0.04 1.22 1.01 1i1dA1 GLU 22 H -0.04 0.45 -0.23 -0.55 8.60 8.24 1i1dA1 GLU 22 HA -0.01 0.01 0.43 -0.75 4.29 3.96 1i1dA1 GLU 22 HB2 -0.02 0.13 0.23 -0.04 2.09 2.39 1i1dA1 GLU 22 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1i1dA1 GLU 22 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 1i1dA1 GLU 22 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1i1dA1 THR 23 H -0.00 0.45 -0.29 -0.55 8.28 7.89 1i1dA1 THR 23 HA 0.01 -0.01 0.40 -0.75 4.39 4.04 1i1dA1 THR 23 HB 0.01 0.08 0.12 -0.04 4.32 4.49 1i1dA1 THR 23 HG23 0.01 -0.05 -0.25 -0.04 1.22 0.88 1i1dA1 LEU 24 H 0.01 0.70 -0.04 -0.55 8.37 8.49 1i1dA1 LEU 24 HA 0.02 0.02 0.31 -0.75 4.35 3.95 1i1dA1 LEU 24 HB2 0.02 0.09 0.06 -0.04 1.64 1.78 1i1dA1 LEU 24 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.55 1i1dA1 LEU 24 HG 0.05 0.04 0.00 -0.04 1.64 1.69 1i1dA1 LEU 24 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 1i1dA1 LEU 24 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.82 1i1dA1 LYS 25 H 0.00 0.42 -0.44 -0.55 8.42 7.85 1i1dA1 LYS 25 HA 0.01 0.20 0.44 -0.75 4.32 4.21 1i1dA1 LYS 25 HB2 -0.00 0.19 0.12 -0.04 1.87 2.14 1i1dA1 LYS 25 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 1i1dA1 LYS 25 HG2 -0.00 -0.15 0.12 -0.04 1.46 1.38 1i1dA1 LYS 25 HG3 -0.01 0.17 0.09 -0.04 1.46 1.66 1i1dA1 LYS 25 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1i1dA1 LYS 25 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1i1dA1 LYS 25 HE2 -0.01 -0.13 0.04 -0.04 2.99 2.84 1i1dA1 LYS 25 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 1i1dA1 VAL 26 H 0.01 0.42 -0.47 -0.55 8.24 7.64 1i1dA1 VAL 26 HA 0.00 0.07 0.53 -0.75 4.13 3.98 1i1dA1 VAL 26 HB 0.00 0.11 0.03 -0.04 2.12 2.23 1i1dA1 VAL 26 HG13 -0.00 -0.04 0.10 -0.04 0.97 0.99 1i1dA1 VAL 26 HG23 0.01 -0.00 0.05 -0.04 0.95 0.96 1i1dA1 LEU 27 H 0.01 0.49 -0.36 -0.55 8.37 7.96 1i1dA1 LEU 27 HA 0.00 0.06 0.77 -0.75 4.35 4.43 1i1dA1 LEU 27 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1i1dA1 LEU 27 HB3 0.02 0.20 0.17 -0.04 1.64 1.99 1i1dA1 LEU 27 HG 0.02 -0.01 -0.33 -0.04 1.64 1.27 1i1dA1 LEU 27 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 1i1dA1 LEU 27 HD23 0.03 0.00 -0.13 -0.04 0.89 0.76 1i1dA1 THR 28 H 0.01 0.52 0.12 -0.55 8.28 8.38 1i1dA1 THR 28 HA 0.01 0.08 0.47 -0.75 4.39 4.20 1i1dA1 THR 28 HB 0.02 0.09 -0.36 -0.04 4.32 4.03 1i1dA1 THR 28 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 1i1dA1 THR 29 H 0.01 0.09 0.11 -0.55 8.28 7.94 1i1dA1 THR 29 HA 0.01 0.03 0.47 -0.75 4.39 4.15 1i1dA1 THR 29 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1i1dA1 THR 29 HG23 0.01 0.00 -0.15 -0.04 1.22 1.03 1i1dA1 VAL 30 H 0.00 -0.02 0.21 -0.55 8.24 7.89 1i1dA1 VAL 30 HA 0.02 0.19 0.81 -0.75 4.13 4.39 1i1dA1 VAL 30 HB -0.01 -0.06 0.13 -0.04 2.12 2.15 1i1dA1 VAL 30 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.79 1i1dA1 VAL 30 HG23 0.01 0.08 -0.22 -0.04 0.95 0.77 1i1dA1 GLY 31 H -0.01 -0.00 0.16 -0.55 8.43 8.04 1i1dA1 GLY 31 HA2 -0.01 0.01 0.33 -0.51 4.01 3.82 1i1dA1 GLY 31 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 1i1dA1 THR 32 H -0.01 0.13 0.15 -0.55 8.28 7.99 1i1dA1 THR 32 HA -0.02 0.12 0.68 -0.75 4.39 4.42 1i1dA1 THR 32 HB -0.01 0.00 0.15 -0.04 4.32 4.42 1i1dA1 THR 32 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.95 1i1dA1 ILE 33 H -0.04 0.26 0.15 -0.55 8.25 8.07 1i1dA1 ILE 33 HA -0.01 0.14 0.94 -0.75 4.18 4.49 1i1dA1 ILE 33 HB -0.08 -0.00 0.04 -0.04 1.89 1.80 1i1dA1 ILE 33 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.32 1i1dA1 ILE 33 HG13 -0.02 0.00 -0.75 -0.04 1.21 0.40 1i1dA1 ILE 33 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1i1dA1 ILE 33 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1i1dA1 THR 34 H -0.01 0.12 0.12 -0.55 8.28 7.97 1i1dA1 THR 34 HA -0.02 0.25 0.63 -0.75 4.39 4.50 1i1dA1 THR 34 HB -0.00 0.04 0.15 -0.04 4.32 4.47 1i1dA1 THR 34 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1i1dA1 PRO 35 HA 0.06 0.10 0.44 -0.51 4.44 4.54 1i1dA1 PRO 35 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 1i1dA1 PRO 35 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1i1dA1 PRO 35 HG2 -0.00 0.09 0.11 -0.04 2.03 2.18 1i1dA1 PRO 35 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1i1dA1 PRO 35 HD2 -0.00 0.09 0.25 -0.04 3.68 3.98 1i1dA1 PRO 35 HD3 -0.02 0.23 0.26 -0.04 3.65 4.09 1i1dA1 GLU 36 H 0.01 0.13 -0.15 -0.55 8.60 8.04 1i1dA1 GLU 36 HA 0.01 0.12 0.36 -0.75 4.29 4.03 1i1dA1 GLU 36 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.05 1i1dA1 GLU 36 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.01 1i1dA1 GLU 36 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 1i1dA1 GLU 36 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1i1dA1 SER 37 H 0.01 0.05 -0.19 -0.55 8.46 7.79 1i1dA1 SER 37 HA -0.03 0.11 0.48 -0.75 4.49 4.30 1i1dA1 SER 37 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 1i1dA1 SER 37 HB3 -0.02 0.07 0.05 -0.04 3.93 3.98 1i1dA1 PHE 38 H 0.13 0.52 -0.17 -0.55 8.34 8.26 1i1dA1 PHE 38 HA -0.16 0.03 0.37 -0.75 4.62 4.11 1i1dA1 PHE 38 HB2 -0.07 0.06 0.03 -0.04 3.15 3.13 1i1dA1 PHE 38 HB3 -0.06 0.07 0.09 -0.04 3.06 3.12 1i1dA1 PHE 38 HD2 -0.10 0.06 0.01 -0.04 7.28 7.20 1i1dA1 PHE 38 HE2 -0.08 0.06 -0.06 -0.04 7.38 7.26 1i1dA1 PHE 38 HZ 0.00 0.01 -0.16 -0.04 7.32 7.14 1i1dA1 CYS 39 H 0.04 0.58 -0.22 -0.55 8.50 8.36 1i1dA1 CYS 39 HA -0.10 -0.04 0.40 -0.75 4.58 4.09 1i1dA1 CYS 39 HB2 0.01 -0.01 0.13 -0.04 2.97 3.05 1i1dA1 CYS 39 HB3 -0.02 0.23 0.19 -0.04 2.97 3.33 1i1dA1 LYS 40 H -0.08 0.34 -0.31 -0.55 8.42 7.82 1i1dA1 LYS 40 HA -0.07 0.03 0.44 -0.75 4.32 3.96 1i1dA1 LYS 40 HB2 -0.08 0.14 0.22 -0.04 1.87 2.10 1i1dA1 LYS 40 HB3 -0.08 -0.03 0.04 -0.04 1.79 1.68 1i1dA1 LYS 40 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1i1dA1 LYS 40 HG3 -0.04 0.15 0.09 -0.04 1.46 1.62 1i1dA1 LYS 40 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.54 1i1dA1 LYS 40 HD3 -0.05 0.00 0.01 -0.04 1.68 1.60 1i1dA1 LYS 40 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1i1dA1 LYS 40 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1i1dA1 LEU 41 H -0.24 0.51 -0.07 -0.55 8.37 8.02 1i1dA1 LEU 41 HA -0.32 0.01 0.44 -0.75 4.35 3.73 1i1dA1 LEU 41 HB2 -0.36 -0.01 0.09 -0.04 1.64 1.32 1i1dA1 LEU 41 HB3 -0.64 0.07 0.17 -0.04 1.64 1.20 1i1dA1 LEU 41 HG -1.71 -0.02 -0.24 -0.04 1.64 -0.37 1i1dA1 LEU 41 HD13 -0.59 -0.00 -0.00 -0.04 0.93 0.30 1i1dA1 LEU 41 HD23 -1.07 -0.00 -0.07 -0.04 0.89 -0.30 1i1dA1 ILE 42 H -0.55 0.68 -0.08 -0.55 8.25 7.76 1i1dA1 ILE 42 HA -0.28 0.02 0.32 -0.75 4.18 3.48 1i1dA1 ILE 42 HB -0.27 0.08 0.10 -0.04 1.89 1.75 1i1dA1 ILE 42 HG12 -1.23 0.14 -0.01 -0.04 1.49 0.35 1i1dA1 ILE 42 HG13 -0.53 -0.13 -0.23 -0.04 1.21 0.28 1i1dA1 ILE 42 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1i1dA1 ILE 42 HD13 -0.29 0.01 -0.22 -0.04 0.88 0.34 1i1dA1 LYS 43 H -0.12 0.43 -0.27 -0.55 8.42 7.91 1i1dA1 LYS 43 HA -0.01 0.03 0.44 -0.75 4.32 4.03 1i1dA1 LYS 43 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 1i1dA1 LYS 43 HB3 -0.02 0.10 0.15 -0.04 1.79 1.98 1i1dA1 LYS 43 HG2 0.03 0.00 -0.17 -0.04 1.46 1.29 1i1dA1 LYS 43 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1i1dA1 LYS 43 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1i1dA1 LYS 43 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1i1dA1 LYS 43 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1i1dA1 LYS 43 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 1i1dA1 TYR 44 H 0.02 0.54 -0.07 -0.55 8.29 8.23 1i1dA1 TYR 44 HA 0.00 0.01 0.47 -0.75 4.56 4.29 1i1dA1 TYR 44 HB2 -0.08 -0.02 0.15 -0.04 3.06 3.07 1i1dA1 TYR 44 HB3 -0.20 0.12 0.27 -0.04 2.98 3.13 1i1dA1 TYR 44 HD2 -0.07 -0.00 0.04 -0.04 7.15 7.08 1i1dA1 TYR 44 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.89 1i1dA1 TRP 45 H -0.03 0.64 -0.00 -0.55 7.97 8.03 1i1dA1 TRP 45 HA -0.58 -0.04 0.38 -0.75 4.62 3.62 1i1dA1 TRP 45 HB2 -0.21 0.08 0.09 -0.04 3.23 3.15 1i1dA1 TRP 45 HB3 -0.15 0.01 -0.01 -0.04 3.23 3.04 1i1dA1 TRP 45 HD1 -1.34 -0.04 -0.05 -0.04 7.22 5.75 1i1dA1 TRP 45 HE1 -0.61 -0.02 -0.04 -0.04 10.20 9.49 1i1dA1 TRP 45 HE3 -0.10 0.06 -0.08 -0.04 7.59 7.43 1i1dA1 TRP 45 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 1i1dA1 TRP 45 HZ3 0.03 -0.03 -0.08 -0.04 7.13 7.01 1i1dA1 TRP 45 HH2 0.07 -0.01 -0.09 -0.04 7.19 7.13 1i1dA1 ASN 46 H 0.06 0.34 -0.47 -0.55 8.53 7.92 1i1dA1 ASN 46 HA 0.06 0.14 0.78 -0.75 4.76 4.99 1i1dA1 ASN 46 HB2 0.03 0.04 0.18 -0.04 2.88 3.10 1i1dA1 ASN 46 HB3 0.04 -0.08 0.12 -0.04 2.79 2.83 1i1dA1 ASN 46 HD21 0.04 -0.07 0.00 -0.04 7.03 6.96 1i1dA1 ASN 46 HD22 0.02 -0.07 -0.04 -0.04 7.74 7.60 1i1dA1 GLU 47 H 0.01 0.39 -0.21 -0.55 8.60 8.25 1i1dA1 GLU 47 HA 0.03 0.20 1.07 -0.75 4.29 4.84 1i1dA1 GLU 47 HB2 0.07 0.11 0.16 -0.04 2.09 2.40 1i1dA1 GLU 47 HB3 0.07 -0.10 0.01 -0.04 1.99 1.92 1i1dA1 GLU 47 HG2 0.04 -0.05 0.03 -0.04 2.34 2.31 1i1dA1 GLU 47 HG3 0.04 0.03 -0.21 -0.04 2.34 2.16 1i1dA1 ALA 48 H -0.06 0.52 0.19 -0.55 8.40 8.50 1i1dA1 ALA 48 HA 0.07 -0.01 0.51 -0.75 4.34 4.16 1i1dA1 ALA 48 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1i1dA1 THR 49 H 0.05 0.14 0.32 -0.55 8.28 8.23 1i1dA1 THR 49 HA -0.03 0.24 1.18 -0.75 4.39 5.02 1i1dA1 THR 49 HB -0.01 0.06 0.07 -0.04 4.32 4.40 1i1dA1 THR 49 HG23 0.02 0.07 -0.15 -0.04 1.22 1.11 1i1dA1 VAL 50 H -0.09 0.74 0.25 -0.55 8.24 8.60 1i1dA1 VAL 50 HA 0.04 0.03 0.81 -0.75 4.13 4.26 1i1dA1 VAL 50 HB -0.15 0.03 0.03 -0.04 2.12 1.98 1i1dA1 VAL 50 HG13 0.00 0.04 -0.15 -0.04 0.97 0.82 1i1dA1 VAL 50 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 1i1dA1 TRP 51 H 0.25 0.07 0.14 -0.55 7.97 7.89 1i1dA1 TRP 51 HA -0.01 0.00 0.35 -0.75 4.62 4.21 1i1dA1 TRP 51 HB2 -0.00 -0.02 0.11 -0.04 3.23 3.28 1i1dA1 TRP 51 HB3 -0.01 -0.02 0.14 -0.04 3.23 3.30 1i1dA1 TRP 51 HD1 0.00 0.02 -0.06 -0.04 7.22 7.14 1i1dA1 TRP 51 HE1 0.00 -0.01 -0.14 -0.04 10.20 10.02 1i1dA1 TRP 51 HE3 0.00 0.00 -0.02 -0.04 7.59 7.53 1i1dA1 TRP 51 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1i1dA1 TRP 51 HZ3 0.01 0.05 -0.00 -0.04 7.13 7.15 1i1dA1 TRP 51 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 1i1dA1 ASN 52 H -0.26 0.21 0.19 -0.55 8.53 8.12 1i1dA1 ASN 52 HA -0.74 0.10 0.84 -0.75 4.76 4.21 1i1dA1 ASN 52 HB2 -0.22 0.09 -0.03 -0.04 2.88 2.69 1i1dA1 ASN 52 HB3 -0.18 0.04 0.21 -0.04 2.79 2.82 1i1dA1 ASN 52 HD21 -0.09 -0.08 0.05 -0.04 7.03 6.86 1i1dA1 ASN 52 HD22 -0.09 0.61 0.20 -0.04 7.74 8.43 1i1dA1 ASP 53 H -0.74 0.15 0.06 -0.55 8.40 7.32 1i1dA1 ASP 53 HA -0.11 0.24 0.76 -0.75 4.63 4.76 1i1dA1 ASP 53 HB2 -0.18 -0.01 -0.02 -0.04 2.71 2.45 1i1dA1 ASP 53 HB3 -0.09 0.03 0.09 -0.04 2.70 2.69 1i1dA1 LYS 57 HA 0.02 -0.11 0.24 -0.75 4.32 3.71 1i1dA1 LYS 57 HB2 -0.00 -0.05 0.03 -0.04 1.87 1.80 1i1dA1 LYS 57 HB3 -0.02 -0.00 0.13 -0.04 1.79 1.86 1i1dA1 LYS 57 HG2 0.07 0.05 -0.21 -0.04 1.46 1.33 1i1dA1 LYS 57 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.39 1i1dA1 LYS 57 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 1i1dA1 LYS 57 HD3 0.03 0.05 -0.03 -0.04 1.68 1.68 1i1dA1 LYS 57 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.86 1i1dA1 LYS 57 HE3 0.04 0.13 0.03 -0.04 2.99 3.15 1i1dA1 LYS 58 H 0.03 0.04 0.10 -0.55 8.42 8.04 1i1dA1 LYS 58 HA -0.02 0.13 0.69 -0.75 4.32 4.36 1i1dA1 LYS 58 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1i1dA1 LYS 58 HB3 0.03 -0.04 0.12 -0.04 1.79 1.86 1i1dA1 LYS 58 HG2 0.00 0.02 -0.29 -0.04 1.46 1.14 1i1dA1 LYS 58 HG3 0.00 0.00 -0.03 -0.04 1.46 1.40 1i1dA1 LYS 58 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1i1dA1 LYS 58 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 1i1dA1 LYS 58 HE2 0.02 0.08 -0.09 -0.04 2.99 2.95 1i1dA1 LYS 58 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1i1dA1 ILE 59 H -0.10 0.23 0.19 -0.55 8.25 8.02 1i1dA1 ILE 59 HA -0.49 0.18 0.86 -0.75 4.18 3.98 1i1dA1 ILE 59 HB -0.24 -0.00 0.21 -0.04 1.89 1.81 1i1dA1 ILE 59 HG12 -0.24 0.03 -0.14 -0.04 1.49 1.10 1i1dA1 ILE 59 HG13 -0.16 0.08 -0.01 -0.04 1.21 1.08 1i1dA1 ILE 59 HG23 -0.84 -0.00 -0.20 -0.04 0.93 -0.16 1i1dA1 ILE 59 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.63 1i1dA1 MET 60 H -0.10 0.19 0.11 -0.55 8.47 8.12 1i1dA1 MET 60 HA -0.05 0.23 0.75 -0.75 4.52 4.69 1i1dA1 MET 60 HB2 0.07 -0.02 0.08 -0.04 2.15 2.24 1i1dA1 MET 60 HB3 0.02 0.15 0.16 -0.04 2.03 2.31 1i1dA1 MET 60 HG2 0.11 -0.03 0.05 -0.04 2.63 2.71 1i1dA1 MET 60 HG3 0.07 -0.02 0.07 -0.04 2.56 2.64 1i1dA1 MET 60 HE3 0.03 0.03 -0.06 -0.04 2.10 2.06 1i1dA1 GLN 61 H -0.07 0.49 0.11 -0.55 8.47 8.46 1i1dA1 GLN 61 HA -0.20 0.06 0.45 -0.75 4.36 3.92 1i1dA1 GLN 61 HB2 -0.09 0.01 -0.09 -0.04 2.15 1.93 1i1dA1 GLN 61 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.94 1i1dA1 GLN 61 HG2 -0.95 -0.07 -0.23 -0.04 2.40 1.11 1i1dA1 GLN 61 HG3 -0.33 0.10 0.17 -0.04 2.39 2.29 1i1dA1 GLN 61 HE21 -0.03 -0.09 0.03 -0.04 6.97 6.83 1i1dA1 GLN 61 HE22 -0.12 0.40 0.14 -0.04 7.69 8.08 1i1dA1 TYR 62 H -0.00 0.24 -0.02 -0.55 8.29 7.96 1i1dA1 TYR 62 HA -0.32 0.14 0.94 -0.75 4.56 4.57 1i1dA1 TYR 62 HB2 -0.47 0.14 0.17 -0.04 3.06 2.86 1i1dA1 TYR 62 HB3 -1.10 -0.07 0.00 -0.04 2.98 1.76 1i1dA1 TYR 62 HD2 -0.61 0.01 -0.02 -0.04 7.15 6.50 1i1dA1 TYR 62 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1i1dA1 ASN 63 H -0.20 0.05 0.06 -0.55 8.53 7.90 1i1dA1 ASN 63 HA -0.03 0.21 0.80 -0.75 4.76 4.98 1i1dA1 ASN 63 HB2 -0.03 -0.07 0.22 -0.04 2.88 2.96 1i1dA1 ASN 63 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 1i1dA1 ASN 63 HD21 0.09 0.40 -0.25 -0.04 7.03 7.24 1i1dA1 ASN 63 HD22 -0.02 0.36 -0.16 -0.04 7.74 7.87 1i1dA1 PRO 64 HA -0.10 0.13 0.65 -0.51 4.44 4.61 1i1dA1 PRO 64 HB2 0.19 -0.02 0.03 -0.04 2.28 2.44 1i1dA1 PRO 64 HB3 -0.47 -0.00 0.06 -0.04 2.02 1.57 1i1dA1 PRO 64 HG2 0.12 -0.03 0.17 -0.04 2.03 2.24 1i1dA1 PRO 64 HG3 0.25 0.05 0.00 -0.04 2.03 2.29 1i1dA1 PRO 64 HD2 -0.05 0.26 0.04 -0.04 3.68 3.89 1i1dA1 PRO 64 HD3 -0.34 0.04 -0.27 -0.04 3.65 3.04 1i1dA1 MET 65 H -0.00 0.71 0.52 -0.55 8.47 9.15 1i1dA1 MET 65 HA 0.02 0.25 1.13 -0.75 4.52 5.17 1i1dA1 MET 65 HB2 -0.00 -0.06 0.03 -0.04 2.15 2.08 1i1dA1 MET 65 HB3 -0.00 -0.02 -0.05 -0.04 2.03 1.91 1i1dA1 MET 65 HG2 -0.02 0.20 -0.20 -0.04 2.63 2.58 1i1dA1 MET 65 HG3 -0.01 -0.03 -0.15 -0.04 2.56 2.32 1i1dA1 MET 65 HE3 0.00 -0.02 -0.22 -0.04 2.10 1.83 1i1dA1 VAL 66 H -0.00 0.74 0.35 -0.55 8.24 8.78 1i1dA1 VAL 66 HA -0.01 0.29 1.07 -0.75 4.13 4.72 1i1dA1 VAL 66 HB -0.05 0.00 0.01 -0.04 2.12 2.04 1i1dA1 VAL 66 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1i1dA1 VAL 66 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 1i1dA1 ILE 67 H -0.06 0.55 0.29 -0.55 8.25 8.48 1i1dA1 ILE 67 HA -0.12 0.31 1.04 -0.75 4.18 4.66 1i1dA1 ILE 67 HB -0.06 -0.13 0.12 -0.04 1.89 1.78 1i1dA1 ILE 67 HG12 -0.03 0.06 -0.11 -0.04 1.49 1.37 1i1dA1 ILE 67 HG13 -0.03 -0.03 -0.22 -0.04 1.21 0.89 1i1dA1 ILE 67 HG23 0.04 -0.00 -0.22 -0.04 0.93 0.70 1i1dA1 ILE 67 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 1i1dA1 VAL 68 H -0.37 0.71 0.31 -0.55 8.24 8.34 1i1dA1 VAL 68 HA -0.19 0.21 0.96 -0.75 4.13 4.35 1i1dA1 VAL 68 HB -0.99 0.00 -0.01 -0.04 2.12 1.09 1i1dA1 VAL 68 HG13 -0.06 -0.01 -0.45 -0.04 0.97 0.41 1i1dA1 VAL 68 HG23 -0.21 0.00 -0.32 -0.04 0.95 0.38 1i1dA1 ASP 69 H -0.20 0.68 0.25 -0.55 8.40 8.58 1i1dA1 ASP 69 HA -0.88 0.21 0.70 -0.75 4.63 3.90 1i1dA1 ASP 69 HB2 -0.24 0.05 0.08 -0.04 2.71 2.56 1i1dA1 ASP 69 HB3 -0.13 -0.06 0.23 -0.04 2.70 2.71 1i1dA1 LYS 70 H -0.18 0.75 0.28 -0.55 8.42 8.72 1i1dA1 LYS 70 HA 0.06 0.02 0.27 -0.75 4.32 3.91 1i1dA1 LYS 70 HB2 0.17 0.02 0.04 -0.04 1.87 2.06 1i1dA1 LYS 70 HB3 -0.02 0.05 0.16 -0.04 1.79 1.94 1i1dA1 LYS 70 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 1i1dA1 LYS 70 HG3 -0.00 0.02 -0.20 -0.04 1.46 1.24 1i1dA1 LYS 70 HD2 0.07 -0.03 0.05 -0.04 1.69 1.74 1i1dA1 LYS 70 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 1i1dA1 LYS 70 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 1i1dA1 LYS 70 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1i1dA1 ARG 71 H -0.13 0.13 -0.17 -0.55 8.46 7.74 1i1dA1 ARG 71 HA -0.03 0.07 0.30 -0.75 4.34 3.93 1i1dA1 ARG 71 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 1i1dA1 ARG 71 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.69 1i1dA1 ARG 71 HG2 -0.01 0.02 -0.23 -0.04 1.67 1.41 1i1dA1 ARG 71 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 1i1dA1 ARG 71 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1i1dA1 ARG 71 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1i1dA1 THR 72 H -0.03 0.08 -0.18 -0.55 8.28 7.60 1i1dA1 THR 72 HA 0.00 0.27 0.95 -0.75 4.39 4.85 1i1dA1 THR 72 HB 0.03 0.02 0.11 -0.04 4.32 4.43 1i1dA1 THR 72 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 1i1dA1 GLU 73 H -0.01 0.30 -0.28 -0.55 8.60 8.06 1i1dA1 GLU 73 HA 0.01 -0.02 0.20 -0.75 4.29 3.73 1i1dA1 GLU 73 HB2 0.01 0.16 0.11 -0.04 2.09 2.33 1i1dA1 GLU 73 HB3 0.02 -0.09 0.18 -0.04 1.99 2.06 1i1dA1 GLU 73 HG2 0.01 0.10 -0.19 -0.04 2.34 2.22 1i1dA1 GLU 73 HG3 0.02 -0.05 -0.05 -0.04 2.34 2.22 1i1dA1 THR 74 H -0.03 0.22 -0.13 -0.55 8.28 7.78 1i1dA1 THR 74 HA -0.01 0.18 0.74 -0.75 4.39 4.54 1i1dA1 THR 74 HB 0.05 -0.10 0.00 -0.04 4.32 4.23 1i1dA1 THR 74 HG23 0.11 0.03 -0.20 -0.04 1.22 1.11 1i1dA1 VAL 75 H -0.03 0.15 0.13 -0.55 8.24 7.93 1i1dA1 VAL 75 HA -0.11 0.15 0.64 -0.75 4.13 4.05 1i1dA1 VAL 75 HB -0.03 -0.02 0.07 -0.04 2.12 2.11 1i1dA1 VAL 75 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1i1dA1 VAL 75 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1i1dA1 ALA 76 H -0.21 0.67 0.43 -0.55 8.40 8.74 1i1dA1 ALA 76 HA -0.50 0.09 0.70 -0.75 4.34 3.88 1i1dA1 ALA 76 HB3 -0.57 -0.01 0.01 -0.04 1.41 0.81 1i1dA1 ALA 77 H -0.10 0.35 0.25 -0.55 8.40 8.35 1i1dA1 ALA 77 HA -0.02 0.23 0.78 -0.75 4.34 4.58 1i1dA1 ALA 77 HB3 -0.04 0.00 -0.09 -0.04 1.41 1.25 1i1dA1 THR 78 H -0.00 0.62 0.41 -0.55 8.28 8.76 1i1dA1 THR 78 HA 0.01 0.26 0.83 -0.75 4.39 4.74 1i1dA1 THR 78 HB 0.03 -0.07 0.01 -0.04 4.32 4.26 1i1dA1 THR 78 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 1i1dA1 GLY 79 H 0.02 0.55 0.40 -0.55 8.43 8.85 1i1dA1 GLY 79 HA2 0.03 0.29 0.37 -0.51 4.01 4.19 1i1dA1 GLY 79 HA3 0.02 -0.04 0.32 -0.51 4.01 3.79 1i1dA1 ASN 80 H -0.01 0.52 0.31 -0.55 8.53 8.81 1i1dA1 ASN 80 HA -0.08 0.28 0.87 -0.75 4.76 5.08 1i1dA1 ASN 80 HB2 -0.07 -0.01 -0.26 -0.04 2.88 2.49 1i1dA1 ASN 80 HB3 -0.07 -0.03 -0.07 -0.04 2.79 2.58 1i1dA1 ASN 80 HD21 -1.12 0.01 -0.08 -0.04 7.03 5.80 1i1dA1 ASN 80 HD22 -0.39 -0.01 -0.11 -0.04 7.74 7.19 1i1dA1 ILE 81 H -0.10 0.28 0.10 -0.55 8.25 7.98 1i1dA1 ILE 81 HA -0.04 0.22 0.77 -0.75 4.18 4.37 1i1dA1 ILE 81 HB -0.04 -0.04 -0.09 -0.04 1.89 1.68 1i1dA1 ILE 81 HG12 -0.02 0.06 -0.30 -0.04 1.49 1.19 1i1dA1 ILE 81 HG13 -0.03 -0.07 -0.28 -0.04 1.21 0.79 1i1dA1 ILE 81 HG23 -0.02 0.06 0.01 -0.04 0.93 0.93 1i1dA1 ILE 81 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.65 1i1dA1 ILE 82 H -0.04 0.68 0.29 -0.55 8.25 8.63 1i1dA1 ILE 82 HA -0.30 0.47 1.05 -0.75 4.18 4.65 1i1dA1 ILE 82 HB -0.12 -0.03 0.16 -0.04 1.89 1.86 1i1dA1 ILE 82 HG12 -0.20 -0.04 -0.06 -0.04 1.49 1.16 1i1dA1 ILE 82 HG13 -0.56 0.05 -0.04 -0.04 1.21 0.62 1i1dA1 ILE 82 HG23 -0.43 0.01 -0.14 -0.04 0.93 0.34 1i1dA1 ILE 82 HD13 -0.11 -0.06 -0.26 -0.04 0.88 0.41 1i1dA1 ILE 83 H -0.21 0.64 0.37 -0.55 8.25 8.50 1i1dA1 ILE 83 HA -0.00 0.16 0.86 -0.75 4.18 4.45 1i1dA1 ILE 83 HB -0.18 -0.03 0.04 -0.04 1.89 1.68 1i1dA1 ILE 83 HG12 -0.07 0.11 -0.07 -0.04 1.49 1.41 1i1dA1 ILE 83 HG13 -0.20 0.08 -0.09 -0.04 1.21 0.96 1i1dA1 ILE 83 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.54 1i1dA1 ILE 83 HD13 0.10 -0.02 -0.26 -0.04 0.88 0.66 1i1dA1 GLU 84 H 0.05 0.65 0.36 -0.55 8.60 9.12 1i1dA1 GLU 84 HA 0.01 0.12 0.91 -0.75 4.29 4.57 1i1dA1 GLU 84 HB2 0.04 -0.02 -0.09 -0.04 2.09 1.98 1i1dA1 GLU 84 HB3 0.22 0.02 0.12 -0.04 1.99 2.31 1i1dA1 GLU 84 HG2 0.10 0.10 -0.48 -0.04 2.34 2.02 1i1dA1 GLU 84 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 1i1dA1 ARG 85 H 0.06 0.13 0.17 -0.55 8.46 8.26 1i1dA1 ARG 85 HA 0.09 0.30 1.02 -0.75 4.34 5.00 1i1dA1 ARG 85 HB2 0.12 -0.00 0.05 -0.04 1.90 2.03 1i1dA1 ARG 85 HB3 0.16 -0.11 0.09 -0.04 1.80 1.90 1i1dA1 ARG 85 HG2 0.19 0.08 -0.13 -0.04 1.67 1.77 1i1dA1 ARG 85 HG3 0.12 0.18 -0.03 -0.04 1.67 1.90 1i1dA1 ARG 85 HD2 0.60 -0.16 -0.01 -0.04 3.22 3.62 1i1dA1 ARG 85 HD3 0.29 0.06 0.04 -0.04 3.22 3.56 1i1dA1 LYS 86 H 0.13 0.81 0.14 -0.55 8.42 8.94 1i1dA1 LYS 86 HA 0.10 0.12 0.77 -0.75 4.32 4.54 1i1dA1 LYS 86 HB2 0.17 0.20 -0.13 -0.04 1.87 2.07 1i1dA1 LYS 86 HB3 0.12 -0.34 0.08 -0.04 1.79 1.62 1i1dA1 LYS 86 HG2 0.13 -0.01 -0.15 -0.04 1.46 1.38 1i1dA1 LYS 86 HG3 0.16 0.07 -0.34 -0.04 1.46 1.31 1i1dA1 LYS 86 HD2 0.34 0.05 -0.21 -0.04 1.69 1.83 1i1dA1 LYS 86 HD3 0.20 -0.10 -0.09 -0.04 1.68 1.64 1i1dA1 LYS 86 HE2 0.13 0.03 -0.14 -0.04 2.99 2.98 1i1dA1 LYS 86 HE3 0.15 -0.01 -0.11 -0.04 2.99 2.97 1i1dA1 ILE 87 H 0.07 0.02 0.17 -0.55 8.25 7.96 1i1dA1 ILE 87 HA 0.07 0.22 0.83 -0.75 4.18 4.54 1i1dA1 ILE 87 HB 0.03 -0.05 0.14 -0.04 1.89 1.98 1i1dA1 ILE 87 HG12 0.04 0.06 -0.00 -0.04 1.49 1.54 1i1dA1 ILE 87 HG13 0.05 -0.01 -0.10 -0.04 1.21 1.11 1i1dA1 ILE 87 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.84 1i1dA1 ILE 87 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1i1dA1 ILE 88 H 0.06 -0.01 0.10 -0.55 8.25 7.85 1i1dA1 ILE 88 HA -0.05 0.05 0.35 -0.75 4.18 3.77 1i1dA1 ILE 88 HB -0.09 0.02 0.07 -0.04 1.89 1.84 1i1dA1 ILE 88 HG12 0.11 -0.10 0.05 -0.04 1.49 1.52 1i1dA1 ILE 88 HG13 0.18 0.06 -0.21 -0.04 1.21 1.19 1i1dA1 ILE 88 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1i1dA1 ILE 88 HD13 0.21 0.02 -0.06 -0.04 0.88 1.02 1i1dA1 HIS 89 H -0.34 0.11 0.16 -0.55 8.41 7.79 1i1dA1 HIS 89 HA -0.18 0.03 0.33 -0.75 4.63 4.05 1i1dA1 HIS 89 HB2 -0.61 0.11 -0.08 -0.04 3.26 2.65 1i1dA1 HIS 89 HB3 -0.48 0.08 0.20 -0.04 3.20 2.96 1i1dA1 HIS 89 HD2 -0.27 0.05 0.03 -0.04 6.97 6.73 1i1dA1 HIS 89 HE1 -0.04 -0.00 -0.05 -0.04 7.75 7.62 1i1dA1 GLU 90 H -0.06 -0.01 -0.08 -0.55 8.60 7.91 1i1dA1 GLU 90 HA 0.00 -0.03 0.30 -0.75 4.29 3.81 1i1dA1 GLU 90 HB2 -0.00 0.20 0.02 -0.04 2.09 2.26 1i1dA1 GLU 90 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 1i1dA1 GLU 90 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1i1dA1 GLU 90 HG3 -0.04 -0.06 -0.22 -0.04 2.34 1.98 1i1dA1 LEU 91 H 0.04 0.41 -0.09 -0.55 8.37 8.18 1i1dA1 LEU 91 HA 0.11 0.25 0.38 -0.75 4.35 4.33 1i1dA1 LEU 91 HB2 0.10 0.15 0.20 -0.04 1.64 2.05 1i1dA1 LEU 91 HB3 0.23 -0.01 0.20 -0.04 1.64 2.03 1i1dA1 LEU 91 HG 0.11 -0.07 -0.22 -0.04 1.64 1.42 1i1dA1 LEU 91 HD13 0.35 -0.02 -0.00 -0.04 0.93 1.23 1i1dA1 LEU 91 HD23 0.10 0.00 0.10 -0.04 0.89 1.06 1i1dA1 GLY 92 H 0.07 0.33 -0.47 -0.55 8.43 7.82 1i1dA1 GLY 92 HA2 0.10 0.14 0.35 -0.51 4.01 4.09 1i1dA1 GLY 92 HA3 0.10 -0.05 0.25 -0.51 4.01 3.80 1i1dA1 LEU 93 H 0.22 0.21 0.22 -0.55 8.37 8.48 1i1dA1 LEU 93 HA 0.09 0.30 0.99 -0.75 4.35 4.97 1i1dA1 LEU 93 HB2 0.07 0.03 -0.11 -0.04 1.64 1.59 1i1dA1 LEU 93 HB3 0.03 -0.03 -0.16 -0.04 1.64 1.44 1i1dA1 LEU 93 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 1i1dA1 LEU 93 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 1i1dA1 LEU 93 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1i1dA1 CYS 94 H 0.04 0.72 0.33 -0.55 8.50 9.05 1i1dA1 CYS 94 HA -0.30 0.19 1.05 -0.75 4.58 4.76 1i1dA1 CYS 94 HB2 -0.07 -0.04 -0.14 -0.04 2.97 2.68 1i1dA1 CYS 94 HB3 0.02 -0.02 0.06 -0.04 2.97 2.99 1i1dA1 GLY 95 H -0.21 0.58 0.38 -0.55 8.43 8.63 1i1dA1 GLY 95 HA2 -0.03 0.29 0.91 -0.51 4.01 4.67 1i1dA1 GLY 95 HA3 -0.09 -0.01 0.33 -0.51 4.01 3.73 1i1dA1 HIS 96 H 0.06 0.57 0.26 -0.55 8.41 8.75 1i1dA1 HIS 96 HA -0.05 0.22 0.91 -0.75 4.63 4.95 1i1dA1 HIS 96 HB2 -0.08 -0.04 0.20 -0.04 3.26 3.30 1i1dA1 HIS 96 HB3 -0.05 -0.03 -0.03 -0.04 3.20 3.05 1i1dA1 HIS 96 HD2 -0.07 0.26 -0.14 -0.04 6.97 6.98 1i1dA1 HIS 96 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.54 1i1dA1 ILE 97 H -0.03 0.63 0.29 -0.55 8.25 8.58 1i1dA1 ILE 97 HA -0.02 0.25 0.86 -0.75 4.18 4.51 1i1dA1 ILE 97 HB -0.09 -0.02 0.06 -0.04 1.89 1.81 1i1dA1 ILE 97 HG12 -0.02 0.07 -0.04 -0.04 1.49 1.46 1i1dA1 ILE 97 HG13 -0.01 -0.04 -0.14 -0.04 1.21 0.98 1i1dA1 ILE 97 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1i1dA1 ILE 97 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1i1dA1 GLU 98 H -0.02 0.67 0.34 -0.55 8.60 9.05 1i1dA1 GLU 98 HA -0.01 0.13 0.92 -0.75 4.29 4.59 1i1dA1 GLU 98 HB2 0.00 -0.01 -0.09 -0.04 2.09 1.95 1i1dA1 GLU 98 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.93 1i1dA1 GLU 98 HG2 0.02 0.05 -0.65 -0.04 2.34 1.72 1i1dA1 GLU 98 HG3 0.01 0.01 -0.14 -0.04 2.34 2.17 1i1dA1 ASP 99 H 0.02 0.15 0.14 -0.55 8.40 8.17 1i1dA1 ASP 99 HA 0.04 0.07 0.29 -0.75 4.63 4.28 1i1dA1 ASP 99 HB2 0.07 0.08 -0.27 -0.04 2.71 2.54 1i1dA1 ASP 99 HB3 0.08 0.03 0.05 -0.04 2.70 2.82 1i1dA1 ILE 100 H 0.04 0.03 -0.06 -0.55 8.25 7.71 1i1dA1 ILE 100 HA 0.03 0.27 0.74 -0.75 4.18 4.47 1i1dA1 ILE 100 HB 0.09 -0.05 0.08 -0.04 1.89 1.96 1i1dA1 ILE 100 HG12 0.05 -0.08 -0.19 -0.04 1.49 1.23 1i1dA1 ILE 100 HG13 0.18 -0.00 -0.09 -0.04 1.21 1.26 1i1dA1 ILE 100 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1i1dA1 ILE 100 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 1i1dA1 ALA 101 H 0.01 0.63 0.33 -0.55 8.40 8.82 1i1dA1 ALA 101 HA -0.02 0.09 0.68 -0.75 4.34 4.33 1i1dA1 ALA 101 HB3 0.01 0.03 -0.17 -0.04 1.41 1.24 1i1dA1 VAL 102 H -0.05 0.23 0.09 -0.55 8.24 7.97 1i1dA1 VAL 102 HA -0.01 0.20 1.07 -0.75 4.13 4.63 1i1dA1 VAL 102 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 1i1dA1 VAL 102 HG13 0.00 0.03 -0.19 -0.04 0.97 0.78 1i1dA1 VAL 102 HG23 -0.08 -0.04 -0.15 -0.04 0.95 0.64 1i1dA1 ASN 103 H 0.05 0.63 0.22 -0.55 8.53 8.88 1i1dA1 ASN 103 HA 0.05 0.08 0.60 -0.75 4.76 4.73 1i1dA1 ASN 103 HB2 0.27 0.07 0.18 -0.04 2.88 3.37 1i1dA1 ASN 103 HB3 0.16 -0.12 0.03 -0.04 2.79 2.82 1i1dA1 ASN 103 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.94 1i1dA1 ASN 103 HD22 0.04 0.16 0.12 -0.04 7.74 8.03 1i1dA1 SER 104 H 0.03 0.18 0.21 -0.55 8.46 8.33 1i1dA1 SER 104 HA -0.01 0.07 0.33 -0.75 4.49 4.14 1i1dA1 SER 104 HB2 -0.01 0.06 0.18 -0.04 3.95 4.14 1i1dA1 SER 104 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.99 1i1dA1 LYS 105 H -0.01 0.08 -0.11 -0.55 8.42 7.82 1i1dA1 LYS 105 HA -0.11 0.09 0.40 -0.75 4.32 3.94 1i1dA1 LYS 105 HB2 -0.21 -0.02 0.02 -0.04 1.87 1.62 1i1dA1 LYS 105 HB3 -0.38 0.04 0.04 -0.04 1.79 1.45 1i1dA1 LYS 105 HG2 -0.06 -0.07 0.05 -0.04 1.46 1.34 1i1dA1 LYS 105 HG3 -0.07 0.02 0.03 -0.04 1.46 1.39 1i1dA1 LYS 105 HD2 -0.07 0.00 0.02 -0.04 1.69 1.60 1i1dA1 LYS 105 HD3 -0.13 0.03 0.05 -0.04 1.68 1.59 1i1dA1 LYS 105 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1i1dA1 LYS 105 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1i1dA1 TYR 106 H 0.10 0.44 -0.52 -0.55 8.29 7.76 1i1dA1 TYR 106 HA 0.01 0.19 0.74 -0.75 4.56 4.75 1i1dA1 TYR 106 HB2 0.00 0.16 0.08 -0.04 3.06 3.26 1i1dA1 TYR 106 HB3 -0.01 -0.11 0.09 -0.04 2.98 2.90 1i1dA1 TYR 106 HD2 0.12 0.00 -0.03 -0.04 7.15 7.21 1i1dA1 TYR 106 HE2 0.17 0.00 -0.08 -0.04 6.85 6.90 1i1dA1 GLN 107 H 0.01 0.47 -0.11 -0.55 8.47 8.30 1i1dA1 GLN 107 HA -0.02 -0.10 0.55 -0.75 4.36 4.04 1i1dA1 GLN 107 HB2 -0.03 0.16 0.10 -0.04 2.15 2.34 1i1dA1 GLN 107 HB3 -0.06 -0.11 0.10 -0.04 2.02 1.91 1i1dA1 GLN 107 HG2 -0.06 -0.13 -0.07 -0.04 2.40 2.10 1i1dA1 GLN 107 HG3 -0.00 0.22 -0.29 -0.04 2.39 2.28 1i1dA1 GLN 107 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1i1dA1 GLN 107 HE22 -0.03 0.44 -0.11 -0.04 7.69 7.96 1i1dA1 GLY 108 H -0.04 0.02 0.19 -0.55 8.43 8.05 1i1dA1 GLY 108 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1i1dA1 GLY 108 HA3 -0.02 0.18 0.43 -0.51 4.01 4.09 1i1dA1 GLN 109 H -0.03 -0.06 -0.13 -0.55 8.47 7.70 1i1dA1 GLN 109 HA -0.03 0.30 0.89 -0.75 4.36 4.76 1i1dA1 GLN 109 HB2 -0.09 -0.03 -0.03 -0.04 2.15 1.97 1i1dA1 GLN 109 HB3 -0.09 0.01 0.11 -0.04 2.02 2.01 1i1dA1 GLN 109 HG2 -0.02 0.04 -0.18 -0.04 2.40 2.20 1i1dA1 GLN 109 HG3 -0.02 0.19 -0.46 -0.04 2.39 2.06 1i1dA1 GLN 109 HE21 0.15 -0.03 -0.02 -0.04 6.97 7.03 1i1dA1 GLN 109 HE22 -0.07 -0.03 0.00 -0.04 7.69 7.55 1i1dA1 GLY 110 H -0.02 -0.05 0.02 -0.55 8.43 7.83 1i1dA1 GLY 110 HA2 0.01 -0.00 0.28 -0.51 4.01 3.79 1i1dA1 GLY 110 HA3 -0.03 0.29 0.49 -0.51 4.01 4.26 1i1dA1 LEU 111 H -0.07 0.07 -0.15 -0.55 8.37 7.68 1i1dA1 LEU 111 HA -0.09 0.21 0.31 -0.75 4.35 4.02 1i1dA1 LEU 111 HB2 -0.08 0.02 -0.03 -0.04 1.64 1.51 1i1dA1 LEU 111 HB3 -0.11 0.00 -0.09 -0.04 1.64 1.40 1i1dA1 LEU 111 HG -0.27 0.03 -0.12 -0.04 1.64 1.24 1i1dA1 LEU 111 HD13 -0.30 0.03 -0.06 -0.04 0.93 0.55 1i1dA1 LEU 111 HD23 -0.43 0.02 -0.11 -0.04 0.89 0.33 1i1dA1 GLY 112 H -0.01 0.01 -0.09 -0.55 8.43 7.79 1i1dA1 GLY 112 HA2 0.02 0.12 0.41 -0.51 4.01 4.06 1i1dA1 GLY 112 HA3 -0.01 0.05 0.22 -0.51 4.01 3.75 1i1dA1 LYS 113 H 0.18 0.02 -0.30 -0.55 8.42 7.78 1i1dA1 LYS 113 HA -0.04 0.08 0.36 -0.75 4.32 3.97 1i1dA1 LYS 113 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.79 1i1dA1 LYS 113 HB3 0.02 0.07 0.03 -0.04 1.79 1.87 1i1dA1 LYS 113 HG2 -0.04 0.02 -0.28 -0.04 1.46 1.13 1i1dA1 LYS 113 HG3 -0.13 0.01 -0.02 -0.04 1.46 1.29 1i1dA1 LYS 113 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 1i1dA1 LYS 113 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 1i1dA1 LYS 113 HE2 -0.06 0.17 0.08 -0.04 2.99 3.13 1i1dA1 LYS 113 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1i1dA1 LEU 114 H 0.01 0.43 -0.20 -0.55 8.37 8.06 1i1dA1 LEU 114 HA -0.00 0.10 0.37 -0.75 4.35 4.07 1i1dA1 LEU 114 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.59 1i1dA1 LEU 114 HB3 -0.01 -0.00 -0.14 -0.04 1.64 1.45 1i1dA1 LEU 114 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1i1dA1 LEU 114 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1i1dA1 LEU 114 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.62 1i1dA1 LEU 115 H 0.02 0.50 -0.31 -0.55 8.37 8.03 1i1dA1 LEU 115 HA 0.01 0.02 0.37 -0.75 4.35 3.99 1i1dA1 LEU 115 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.57 1i1dA1 LEU 115 HB3 0.04 0.11 0.10 -0.04 1.64 1.85 1i1dA1 LEU 115 HG 0.03 0.00 -0.42 -0.04 1.64 1.21 1i1dA1 LEU 115 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.69 1i1dA1 LEU 115 HD23 0.01 -0.02 -0.32 -0.04 0.89 0.51 1i1dA1 ILE 116 H 0.07 0.57 -0.14 -0.55 8.25 8.21 1i1dA1 ILE 116 HA 0.06 -0.02 0.36 -0.75 4.18 3.82 1i1dA1 ILE 116 HB 0.01 0.11 0.10 -0.04 1.89 2.07 1i1dA1 ILE 116 HG12 0.19 0.29 0.04 -0.04 1.49 1.97 1i1dA1 ILE 116 HG13 0.09 -0.06 -0.08 -0.04 1.21 1.12 1i1dA1 ILE 116 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.87 1i1dA1 ILE 116 HD13 0.18 -0.03 -0.09 -0.04 0.88 0.90 1i1dA1 ASP 117 H 0.02 0.67 -0.20 -0.55 8.40 8.35 1i1dA1 ASP 117 HA 0.01 0.03 0.37 -0.75 4.63 4.29 1i1dA1 ASP 117 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 1i1dA1 ASP 117 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.63 1i1dA1 GLN 118 H 0.00 0.54 -0.26 -0.55 8.47 8.20 1i1dA1 GLN 118 HA -0.02 0.04 0.44 -0.75 4.36 4.07 1i1dA1 GLN 118 HB2 -0.00 0.00 0.07 -0.04 2.15 2.17 1i1dA1 GLN 118 HB3 -0.01 0.09 0.13 -0.04 2.02 2.20 1i1dA1 GLN 118 HG2 -0.01 -0.06 -0.10 -0.04 2.40 2.19 1i1dA1 GLN 118 HG3 -0.03 -0.01 -0.32 -0.04 2.39 2.00 1i1dA1 GLN 118 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1i1dA1 GLN 118 HE22 -0.05 -0.07 0.05 -0.04 7.69 7.58 1i1dA1 LEU 119 H -0.01 0.52 -0.21 -0.55 8.37 8.12 1i1dA1 LEU 119 HA -0.05 0.04 0.31 -0.75 4.35 3.90 1i1dA1 LEU 119 HB2 0.01 0.08 0.09 -0.04 1.64 1.77 1i1dA1 LEU 119 HB3 -0.02 -0.06 -0.11 -0.04 1.64 1.40 1i1dA1 LEU 119 HG -0.01 0.13 -0.06 -0.04 1.64 1.67 1i1dA1 LEU 119 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 1i1dA1 LEU 119 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.57 1i1dA1 VAL 120 H -0.04 0.69 -0.12 -0.55 8.24 8.22 1i1dA1 VAL 120 HA -0.28 -0.03 0.41 -0.75 4.13 3.48 1i1dA1 VAL 120 HB -0.09 0.16 0.12 -0.04 2.12 2.26 1i1dA1 VAL 120 HG13 -0.57 -0.01 -0.16 -0.04 0.97 0.19 1i1dA1 VAL 120 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1i1dA1 THR 121 H -0.08 0.53 -0.27 -0.55 8.28 7.90 1i1dA1 THR 121 HA -0.01 0.01 0.42 -0.75 4.39 4.05 1i1dA1 THR 121 HB -0.04 0.13 0.16 -0.04 4.32 4.53 1i1dA1 THR 121 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1i1dA1 ILE 122 H -0.11 0.50 -0.24 -0.55 8.25 7.84 1i1dA1 ILE 122 HA -0.26 0.01 0.38 -0.75 4.18 3.55 1i1dA1 ILE 122 HB -0.11 0.16 0.18 -0.04 1.89 2.08 1i1dA1 ILE 122 HG12 -0.16 -0.04 0.01 -0.04 1.49 1.25 1i1dA1 ILE 122 HG13 -0.10 0.06 0.03 -0.04 1.21 1.16 1i1dA1 ILE 122 HG23 -0.21 -0.02 -0.14 -0.04 0.93 0.52 1i1dA1 ILE 122 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 1i1dA1 GLY 123 H -0.14 0.50 -0.20 -0.55 8.43 8.05 1i1dA1 GLY 123 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 1i1dA1 GLY 123 HA3 -0.10 -0.00 0.25 -0.51 4.01 3.64 1i1dA1 PHE 124 H -0.09 0.69 -0.04 -0.55 8.34 8.34 1i1dA1 PHE 124 HA -0.03 0.10 0.46 -0.75 4.62 4.40 1i1dA1 PHE 124 HB2 -0.06 0.05 0.10 -0.04 3.15 3.20 1i1dA1 PHE 124 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.92 1i1dA1 PHE 124 HD2 -0.06 0.04 -0.10 -0.04 7.28 7.11 1i1dA1 PHE 124 HE2 -0.12 -0.04 -0.16 -0.04 7.38 7.02 1i1dA1 PHE 124 HZ -0.16 -0.03 -0.05 -0.04 7.32 7.03 1i1dA1 ASP 125 H 0.01 0.65 -0.23 -0.55 8.40 8.28 1i1dA1 ASP 125 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1i1dA1 ASP 125 HB2 -0.18 0.15 0.16 -0.04 2.71 2.81 1i1dA1 ASP 125 HB3 -0.11 -0.07 0.01 -0.04 2.70 2.49 1i1dA1 TYR 126 H 0.01 0.36 -0.35 -0.55 8.29 7.77 1i1dA1 TYR 126 HA -0.01 0.07 0.54 -0.75 4.56 4.41 1i1dA1 TYR 126 HB2 -0.01 0.09 0.07 -0.04 3.06 3.17 1i1dA1 TYR 126 HB3 -0.02 -0.07 -0.00 -0.04 2.98 2.85 1i1dA1 TYR 126 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.98 1i1dA1 TYR 126 HE2 -0.04 0.08 0.00 -0.04 6.85 6.85 1i1dA1 GLY 127 H 0.13 0.33 -0.47 -0.55 8.43 7.88 1i1dA1 GLY 127 HA2 0.05 0.03 0.24 -0.51 4.01 3.83 1i1dA1 GLY 127 HA3 0.05 0.14 0.81 -0.51 4.01 4.50 1i1dA1 CYS 128 H 0.15 0.44 0.05 -0.55 8.50 8.59 1i1dA1 CYS 128 HA 0.07 0.05 0.42 -0.75 4.58 4.37 1i1dA1 CYS 128 HB2 0.13 -0.04 -0.25 -0.04 2.97 2.77 1i1dA1 CYS 128 HB3 -0.04 0.02 -0.08 -0.04 2.97 2.84 1i1dA1 TYR 129 H 0.09 0.39 0.39 -0.55 8.29 8.61 1i1dA1 TYR 129 HA -0.05 0.12 0.59 -0.75 4.56 4.47 1i1dA1 TYR 129 HB2 -0.14 -0.05 0.14 -0.04 3.06 2.97 1i1dA1 TYR 129 HB3 -0.07 0.06 0.18 -0.04 2.98 3.11 1i1dA1 TYR 129 HD2 -0.22 -0.00 -0.04 -0.04 7.15 6.85 1i1dA1 TYR 129 HE2 -0.22 -0.03 -0.23 -0.04 6.85 6.32 1i1dA1 LYS 130 H -0.51 0.24 0.07 -0.55 8.42 7.67 1i1dA1 LYS 130 HA -0.07 0.16 0.33 -0.75 4.32 3.99 1i1dA1 LYS 130 HB2 -0.21 0.00 0.09 -0.04 1.87 1.71 1i1dA1 LYS 130 HB3 -0.43 0.08 -0.15 -0.04 1.79 1.26 1i1dA1 LYS 130 HG2 -1.12 -0.04 -0.09 -0.04 1.46 0.17 1i1dA1 LYS 130 HG3 -0.40 -0.02 -0.38 -0.04 1.46 0.63 1i1dA1 LYS 130 HD2 -0.13 0.02 -0.11 -0.04 1.69 1.43 1i1dA1 LYS 130 HD3 -0.09 0.01 -0.09 -0.04 1.68 1.46 1i1dA1 LYS 130 HE2 -0.06 -0.02 -0.11 -0.04 2.99 2.76 1i1dA1 LYS 130 HE3 -0.16 -0.01 -0.13 -0.04 2.99 2.66 1i1dA1 ILE 131 H -0.15 0.31 0.13 -0.55 8.25 7.99 1i1dA1 ILE 131 HA -0.19 0.20 0.92 -0.75 4.18 4.36 1i1dA1 ILE 131 HB -0.26 0.00 0.06 -0.04 1.89 1.65 1i1dA1 ILE 131 HG12 -0.17 -0.04 0.00 -0.04 1.49 1.24 1i1dA1 ILE 131 HG13 -0.21 -0.02 -0.65 -0.04 1.21 0.29 1i1dA1 ILE 131 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1i1dA1 ILE 131 HD13 -0.61 -0.02 -0.04 -0.04 0.88 0.17 1i1dA1 ILE 132 H -0.18 0.69 0.31 -0.55 8.25 8.53 1i1dA1 ILE 132 HA 0.07 0.22 0.97 -0.75 4.18 4.68 1i1dA1 ILE 132 HB -0.05 -0.03 0.08 -0.04 1.89 1.86 1i1dA1 ILE 132 HG12 -0.39 0.18 0.06 -0.04 1.49 1.30 1i1dA1 ILE 132 HG13 -0.15 -0.06 -0.21 -0.04 1.21 0.75 1i1dA1 ILE 132 HG23 -0.10 0.00 -0.18 -0.04 0.93 0.60 1i1dA1 ILE 132 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 1i1dA1 LEU 133 H -0.06 0.39 0.24 -0.55 8.37 8.40 1i1dA1 LEU 133 HA -0.08 0.17 0.55 -0.75 4.35 4.23 1i1dA1 LEU 133 HB2 -0.29 0.03 0.08 -0.04 1.64 1.43 1i1dA1 LEU 133 HB3 -0.21 0.06 -0.02 -0.04 1.64 1.43 1i1dA1 LEU 133 HG -0.46 -0.04 -0.14 -0.04 1.64 0.95 1i1dA1 LEU 133 HD13 -0.99 -0.02 -0.38 -0.04 0.93 -0.51 1i1dA1 LEU 133 HD23 -0.87 0.01 -0.16 -0.04 0.89 -0.17 1i1dA1 ASP 134 H -0.11 0.27 0.18 -0.55 8.40 8.20 1i1dA1 ASP 134 HA -0.09 0.15 0.84 -0.75 4.63 4.78 1i1dA1 ASP 134 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 1i1dA1 ASP 134 HB3 -0.03 0.01 0.01 -0.04 2.70 2.65 1i1dA1 CYS 135 H -0.08 0.24 0.12 -0.55 8.50 8.23 1i1dA1 CYS 135 HA -0.04 0.20 0.86 -0.75 4.58 4.85 1i1dA1 CYS 135 HB2 0.13 -0.05 0.02 -0.04 2.97 3.02 1i1dA1 CYS 135 HB3 -0.34 0.05 -0.25 -0.04 2.97 2.38 1i1dA1 ASP 136 H 0.05 0.15 0.15 -0.55 8.40 8.19 1i1dA1 ASP 136 HA 0.02 0.15 0.52 -0.75 4.63 4.56 1i1dA1 ASP 136 HB2 0.03 -0.05 0.09 -0.04 2.71 2.75 1i1dA1 ASP 136 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 1i1dA1 GLU 137 H 0.02 0.21 0.21 -0.55 8.60 8.49 1i1dA1 GLU 137 HA 0.04 0.10 0.36 -0.75 4.29 4.03 1i1dA1 GLU 137 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 1i1dA1 GLU 137 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1i1dA1 GLU 137 HG2 0.02 0.04 0.01 -0.04 2.34 2.38 1i1dA1 GLU 137 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.13 1i1dA1 LYS 138 H 0.03 0.08 -0.25 -0.55 8.42 7.72 1i1dA1 LYS 138 HA 0.03 0.13 0.43 -0.75 4.32 4.16 1i1dA1 LYS 138 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1i1dA1 LYS 138 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1i1dA1 LYS 138 HG2 0.02 -0.13 -0.02 -0.04 1.46 1.29 1i1dA1 LYS 138 HG3 0.01 0.04 -0.20 -0.04 1.46 1.27 1i1dA1 LYS 138 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 1i1dA1 LYS 138 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1i1dA1 LYS 138 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1i1dA1 LYS 138 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1i1dA1 ASN 139 H 0.08 0.54 -0.44 -0.55 8.53 8.16 1i1dA1 ASN 139 HA 0.07 0.17 0.86 -0.75 4.76 5.11 1i1dA1 ASN 139 HB2 0.19 0.04 0.06 -0.04 2.88 3.13 1i1dA1 ASN 139 HB3 0.20 -0.03 0.10 -0.04 2.79 3.03 1i1dA1 ASN 139 HD21 0.00 0.08 -0.00 -0.04 7.03 7.07 1i1dA1 ASN 139 HD22 0.07 -0.13 0.06 -0.04 7.74 7.70 1i1dA1 VAL 140 H 0.10 0.48 -0.16 -0.55 8.24 8.10 1i1dA1 VAL 140 HA 0.20 0.03 0.31 -0.75 4.13 3.91 1i1dA1 VAL 140 HB 0.07 0.12 0.15 -0.04 2.12 2.41 1i1dA1 VAL 140 HG13 0.07 0.00 -0.15 -0.04 0.97 0.85 1i1dA1 VAL 140 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1i1dA1 LYS 141 H 0.08 0.19 -0.21 -0.55 8.42 7.93 1i1dA1 LYS 141 HA 0.05 0.08 0.38 -0.75 4.32 4.08 1i1dA1 LYS 141 HB2 0.05 0.02 0.03 -0.04 1.87 1.93 1i1dA1 LYS 141 HB3 0.04 0.04 -0.06 -0.04 1.79 1.77 1i1dA1 LYS 141 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 1i1dA1 LYS 141 HG3 0.04 -0.04 0.02 -0.04 1.46 1.44 1i1dA1 LYS 141 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 1i1dA1 LYS 141 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1i1dA1 LYS 141 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1i1dA1 LYS 141 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1i1dA1 PHE 142 H 0.15 0.16 -0.29 -0.55 8.34 7.81 1i1dA1 PHE 142 HA -0.10 0.06 0.45 -0.75 4.62 4.28 1i1dA1 PHE 142 HB2 -0.14 -0.02 0.08 -0.04 3.15 3.02 1i1dA1 PHE 142 HB3 -0.23 0.15 0.13 -0.04 3.06 3.07 1i1dA1 PHE 142 HD2 -0.82 0.03 -0.08 -0.04 7.28 6.36 1i1dA1 PHE 142 HE2 -0.52 -0.08 -0.15 -0.04 7.38 6.58 1i1dA1 PHE 142 HZ -0.20 0.05 -0.57 -0.04 7.32 6.56 1i1dA1 TYR 143 H 0.09 0.42 -0.18 -0.55 8.29 8.07 1i1dA1 TYR 143 HA -0.42 0.04 0.31 -0.75 4.56 3.74 1i1dA1 TYR 143 HB2 -0.03 0.07 0.04 -0.04 3.06 3.10 1i1dA1 TYR 143 HB3 -0.17 -0.01 -0.09 -0.04 2.98 2.67 1i1dA1 TYR 143 HD2 -0.27 0.05 -0.14 -0.04 7.15 6.76 1i1dA1 TYR 143 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 1i1dA1 GLU 144 H 0.06 0.53 -0.13 -0.55 8.60 8.52 1i1dA1 GLU 144 HA 0.09 0.39 0.54 -0.75 4.29 4.56 1i1dA1 GLU 144 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1i1dA1 GLU 144 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1i1dA1 GLU 144 HG2 0.07 0.07 0.03 -0.04 2.34 2.47 1i1dA1 GLU 144 HG3 0.08 0.11 -0.01 -0.04 2.34 2.48 1i1dA1 LYS 145 H -0.09 0.41 -0.30 -0.55 8.42 7.88 1i1dA1 LYS 145 HA -0.05 0.08 0.55 -0.75 4.32 4.15 1i1dA1 LYS 145 HB2 -0.15 0.08 0.17 -0.04 1.87 1.93 1i1dA1 LYS 145 HB3 -0.09 -0.06 0.08 -0.04 1.79 1.68 1i1dA1 LYS 145 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1i1dA1 LYS 145 HG3 -0.02 0.07 0.04 -0.04 1.46 1.51 1i1dA1 LYS 145 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1i1dA1 LYS 145 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1i1dA1 LYS 145 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1i1dA1 LYS 145 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1i1dA1 CYS 146 H -0.17 0.26 -0.48 -0.55 8.50 7.56 1i1dA1 CYS 146 HA -0.10 0.10 0.71 -0.75 4.58 4.54 1i1dA1 CYS 146 HB2 0.02 0.07 0.07 -0.04 2.97 3.10 1i1dA1 CYS 146 HB3 0.08 -0.03 0.07 -0.04 2.97 3.05 1i1dA1 GLY 147 H 0.03 0.39 -0.38 -0.55 8.43 7.93 1i1dA1 GLY 147 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 1i1dA1 GLY 147 HA3 -0.04 0.14 0.74 -0.51 4.01 4.34 1i1dA1 PHE 148 H 0.34 0.41 0.02 -0.55 8.34 8.55 1i1dA1 PHE 148 HA -0.01 0.17 0.70 -0.75 4.62 4.73 1i1dA1 PHE 148 HB2 0.06 -0.01 -0.17 -0.04 3.15 2.99 1i1dA1 PHE 148 HB3 -0.01 -0.02 -0.06 -0.04 3.06 2.93 1i1dA1 PHE 148 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.06 1i1dA1 PHE 148 HE2 -0.08 0.03 -0.21 -0.04 7.38 7.07 1i1dA1 PHE 148 HZ -0.11 -0.03 -0.14 -0.04 7.32 7.01 1i1dA1 SER 149 H 0.10 0.24 0.16 -0.55 8.46 8.41 1i1dA1 SER 149 HA 0.07 0.13 0.77 -0.75 4.49 4.70 1i1dA1 SER 149 HB2 0.03 -0.00 0.05 -0.04 3.95 3.98 1i1dA1 SER 149 HB3 0.02 0.08 -0.10 -0.04 3.93 3.90 1i1dA1 ASN 150 H 0.05 0.13 0.10 -0.55 8.53 8.26 1i1dA1 ASN 150 HA 0.04 -0.01 0.49 -0.75 4.76 4.53 1i1dA1 ASN 150 HB2 0.04 -0.01 0.13 -0.04 2.88 2.99 1i1dA1 ASN 150 HB3 0.03 0.03 0.16 -0.04 2.79 2.96 1i1dA1 ASN 150 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1i1dA1 ASN 150 HD22 0.03 -0.02 0.02 -0.04 7.74 7.74 1i1dA1 ALA 151 H 0.03 0.08 0.28 -0.55 8.40 8.23 1i1dA1 ALA 151 HA 0.02 0.23 0.96 -0.75 4.34 4.80 1i1dA1 ALA 151 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1i1dA1 GLY 152 H 0.02 0.17 0.18 -0.55 8.43 8.25 1i1dA1 GLY 152 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1i1dA1 GLY 152 HA3 0.02 0.14 0.49 -0.51 4.01 4.15 1i1dA1 VAL 153 H 0.01 0.23 0.15 -0.55 8.24 8.09 1i1dA1 VAL 153 HA 0.01 0.12 0.89 -0.75 4.13 4.40 1i1dA1 VAL 153 HB 0.01 0.00 0.06 -0.04 2.12 2.15 1i1dA1 VAL 153 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1i1dA1 VAL 153 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 1i1dA1 GLU 154 H 0.00 0.15 0.16 -0.55 8.60 8.37 1i1dA1 GLU 154 HA 0.01 0.14 0.79 -0.75 4.29 4.47 1i1dA1 GLU 154 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 1i1dA1 GLU 154 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 1i1dA1 GLU 154 HG2 0.01 0.10 -0.28 -0.04 2.34 2.13 1i1dA1 GLU 154 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1i1dA1 MET 155 H 0.01 0.23 0.17 -0.55 8.47 8.33 1i1dA1 MET 155 HA 0.01 0.14 0.85 -0.75 4.52 4.77 1i1dA1 MET 155 HB2 0.01 0.00 0.06 -0.04 2.15 2.19 1i1dA1 MET 155 HB3 0.01 0.04 0.01 -0.04 2.03 2.05 1i1dA1 MET 155 HG2 0.01 0.04 -0.28 -0.04 2.63 2.37 1i1dA1 MET 155 HG3 0.01 0.01 -0.05 -0.04 2.56 2.49 1i1dA1 MET 155 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1i1dA1 GLN 156 H 0.01 0.22 0.16 -0.55 8.47 8.30 1i1dA1 GLN 156 HA 0.01 0.25 0.93 -0.75 4.36 4.79 1i1dA1 GLN 156 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1i1dA1 GLN 156 HB3 0.01 0.00 -0.22 -0.04 2.02 1.77 1i1dA1 GLN 156 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1i1dA1 GLN 156 HG3 0.01 -0.01 -0.38 -0.04 2.39 1.97 1i1dA1 GLN 156 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1i1dA1 GLN 156 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.61 1i1dA1 ILE 157 H 0.01 0.31 0.13 -0.55 8.25 8.14 1i1dA1 ILE 157 HA 0.01 0.11 0.66 -0.75 4.18 4.21 1i1dA1 ILE 157 HB 0.01 0.03 -0.12 -0.04 1.89 1.77 1i1dA1 ILE 157 HG12 0.01 0.05 -0.15 -0.04 1.49 1.36 1i1dA1 ILE 157 HG13 0.01 0.01 0.09 -0.04 1.21 1.28 1i1dA1 ILE 157 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 1i1dA1 ILE 157 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.81 1i1dA1 ARG 158 H 0.01 0.18 0.11 -0.55 8.46 8.21 1i1dA1 ARG 158 HA 0.01 0.15 0.95 -0.75 4.34 4.70 1i1dA1 ARG 158 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 1i1dA1 ARG 158 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1i1dA1 ARG 158 HG2 0.01 0.07 -0.17 -0.04 1.67 1.53 1i1dA1 ARG 158 HG3 0.01 -0.13 -0.31 -0.04 1.67 1.20 1i1dA1 ARG 158 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1i1dA1 ARG 158 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1i1dA1 LYS 159 H 0.01 0.11 0.06 -0.55 8.42 8.05 1i1dA1 LYS 159 HA 0.01 0.12 0.20 -0.75 4.32 3.90 1i1dA1 LYS 159 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1i1dA1 LYS 159 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1i1dA1 LYS 159 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 1i1dA1 LYS 159 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1i1dA1 LYS 159 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1i1dA1 LYS 159 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1i1dA1 LYS 159 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1i1dA1 LYS 159 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96