============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 12 1.000 -34.008 21.546 22.548 -99.200 -91.000 TYR 13 0.840 -38.587 16.978 28.379 -99.200 -91.000 PHE 18 1.000 -32.005 17.452 32.098 -99.200 -91.000 PHE 37 1.000 -30.866 33.768 37.279 -99.200 -91.000 TYR 42 0.840 -24.295 31.339 32.762 -99.200 -91.000 PHE 51 1.000 -47.197 37.885 35.346 -99.200 -91.000 PHE 54 1.000 -39.514 34.136 37.436 -99.200 -91.000 PHE 57 1.000 -37.657 33.183 43.834 -99.200 -91.000 PHE 65 1.000 -31.758 20.277 37.167 -99.200 -91.000 TYR 69 0.840 -36.985 28.158 24.530 -99.200 -91.000 TYR 77 0.840 -35.228 34.035 25.848 -99.200 -91.000 TYR 79 0.840 -41.353 28.766 28.260 -99.200 -91.000 TYR 88 0.840 -29.204 24.029 48.709 -99.200 -91.000 TRP 100 1.040 -49.522 0.438 37.209 -99.200 -91.000 TRP6 100 1.020 -49.451 2.046 38.938 -99.200 -91.000 HIS 105 0.900 -46.462 -1.096 41.201 -99.200 -91.000 PHE 119 1.000 -40.861 24.453 50.235 -99.200 -91.000 TYR 132 0.840 -34.466 5.640 35.923 -99.200 -91.000 TYR 137 0.840 -38.251 1.268 31.950 -99.200 -91.000 TYR 140 0.840 -39.304 11.060 25.417 -99.200 -91.000 HIS 142 0.900 -33.298 6.541 16.512 -99.200 -91.000 TYR 151 0.840 -39.944 -2.475 27.555 -99.200 -91.000 HIS 153 0.900 -36.580 -0.642 17.810 -99.200 -91.000 PHE 157 1.000 -41.875 10.326 20.423 -99.200 -91.000 TYR 158 0.840 -36.861 2.347 14.688 -99.200 -91.000 PHE 161 1.000 -42.534 1.663 26.701 -99.200 -91.000 PHE 168 1.000 -44.110 16.299 39.552 -99.200 -91.000 HIS 169 0.900 -50.752 10.264 45.216 -99.200 -91.000 PHE 176 1.000 -47.937 19.078 40.254 -99.200 -91.000 TYR 178 0.840 -45.913 18.904 34.543 -99.200 -91.000 PHE 181 1.000 -44.514 8.850 25.192 -99.200 -91.000 TYR 182 0.840 -47.902 19.627 24.968 -99.200 -91.000 PHE 192 1.000 -40.473 20.347 23.268 -99.200 -91.000 TYR 196 0.840 -41.267 21.532 32.472 -99.200 -91.000 PHE 207 1.000 -42.230 14.911 44.798 -99.200 -91.000 HIS 208 0.900 -46.689 8.613 45.673 -99.200 -91.000 TYR 215 0.840 -47.591 1.037 20.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ntsA1 GLN 1 HA -0.00 -0.12 0.25 -0.75 4.36 3.73 2ntsA1 GLN 1 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 2ntsA1 GLN 1 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 2ntsA1 GLN 1 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 2ntsA1 GLN 1 HG3 -0.00 0.01 0.04 -0.04 2.39 2.39 2ntsA1 GLN 1 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 2ntsA1 GLN 1 HE22 0.00 -0.00 0.04 -0.04 7.69 7.68 2ntsA1 GLY 2 H -0.01 0.04 0.08 -0.55 8.43 8.00 2ntsA1 GLY 2 HA2 -0.01 0.15 0.61 -0.51 4.01 4.25 2ntsA1 GLY 2 HA3 -0.01 0.01 0.31 -0.51 4.01 3.82 2ntsA1 ASP 3 H -0.03 0.17 0.15 -0.55 8.40 8.14 2ntsA1 ASP 3 HA -0.02 0.13 0.62 -0.75 4.63 4.60 2ntsA1 ASP 3 HB2 -0.05 0.09 0.14 -0.04 2.71 2.86 2ntsA1 ASP 3 HB3 -0.08 0.02 0.23 -0.04 2.70 2.82 2ntsA1 ILE 4 H -0.01 0.30 0.20 -0.55 8.25 8.20 2ntsA1 ILE 4 HA 0.01 0.10 0.49 -0.75 4.18 4.03 2ntsA1 ILE 4 HB 0.03 -0.01 0.10 -0.04 1.89 1.98 2ntsA1 ILE 4 HG12 0.00 -0.04 0.14 -0.04 1.49 1.55 2ntsA1 ILE 4 HG13 0.02 0.06 -0.10 -0.04 1.21 1.14 2ntsA1 ILE 4 HG23 0.01 0.04 0.03 -0.04 0.93 0.96 2ntsA1 ILE 4 HD13 -0.00 0.06 0.01 -0.04 0.88 0.90 2ntsA1 GLY 5 H -0.01 0.06 -0.19 -0.55 8.43 7.74 2ntsA1 GLY 5 HA2 0.09 0.23 0.48 -0.51 4.01 4.30 2ntsA1 GLY 5 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2ntsA1 ILE 6 H -0.07 0.21 -0.43 -0.55 8.25 7.42 2ntsA1 ILE 6 HA -0.09 0.07 0.35 -0.75 4.18 3.75 2ntsA1 ILE 6 HB -0.08 0.06 0.14 -0.04 1.89 1.97 2ntsA1 ILE 6 HG12 -0.92 -0.01 -0.07 -0.04 1.49 0.45 2ntsA1 ILE 6 HG13 -0.29 -0.16 0.00 -0.04 1.21 0.73 2ntsA1 ILE 6 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 2ntsA1 ILE 6 HD13 -0.17 0.07 0.05 -0.04 0.88 0.78 2ntsA1 ASP 7 H 0.04 0.16 -0.03 -0.55 8.40 8.02 2ntsA1 ASP 7 HA 0.12 0.14 0.45 -0.75 4.63 4.59 2ntsA1 ASP 7 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 2ntsA1 ASP 7 HB3 0.09 0.00 -0.00 -0.04 2.70 2.75 2ntsA1 ASN 8 H 0.13 0.47 -0.15 -0.55 8.53 8.43 2ntsA1 ASN 8 HA 0.39 0.01 0.40 -0.75 4.76 4.80 2ntsA1 ASN 8 HB2 0.25 0.12 0.15 -0.04 2.88 3.36 2ntsA1 ASN 8 HB3 0.36 -0.12 -0.03 -0.04 2.79 2.95 2ntsA1 ASN 8 HD21 0.04 -0.13 0.02 -0.04 7.03 6.92 2ntsA1 ASN 8 HD22 0.09 0.57 0.06 -0.04 7.74 8.42 2ntsA1 LEU 9 H 0.03 0.66 -0.12 -0.55 8.37 8.39 2ntsA1 LEU 9 HA -0.23 -0.05 0.35 -0.75 4.35 3.67 2ntsA1 LEU 9 HB2 -0.34 0.04 0.09 -0.04 1.64 1.39 2ntsA1 LEU 9 HB3 -0.16 0.08 0.10 -0.04 1.64 1.62 2ntsA1 LEU 9 HG -0.91 -0.02 -0.19 -0.04 1.64 0.48 2ntsA1 LEU 9 HD13 -0.58 -0.01 -0.04 -0.04 0.93 0.25 2ntsA1 LEU 9 HD23 -0.40 0.03 -0.15 -0.04 0.89 0.33 2ntsA1 ARG 10 H 0.05 0.49 -0.13 -0.55 8.46 8.31 2ntsA1 ARG 10 HA 0.05 -0.02 0.33 -0.75 4.34 3.94 2ntsA1 ARG 10 HB2 0.23 0.09 0.12 -0.04 1.90 2.30 2ntsA1 ARG 10 HB3 0.17 0.03 0.17 -0.04 1.80 2.13 2ntsA1 ARG 10 HG2 0.18 -0.07 -0.37 -0.04 1.67 1.37 2ntsA1 ARG 10 HG3 0.27 -0.05 -0.12 -0.04 1.67 1.73 2ntsA1 ARG 10 HD2 0.16 -0.13 -0.06 -0.04 3.22 3.15 2ntsA1 ARG 10 HD3 0.24 0.09 -0.12 -0.04 3.22 3.39 2ntsA1 ASN 11 H 0.19 0.76 -0.08 -0.55 8.53 8.85 2ntsA1 ASN 11 HA 0.09 0.02 0.39 -0.75 4.76 4.51 2ntsA1 ASN 11 HB2 0.25 0.03 0.12 -0.04 2.88 3.23 2ntsA1 ASN 11 HB3 0.01 -0.05 -0.04 -0.04 2.79 2.67 2ntsA1 ASN 11 HD21 0.07 -0.06 -0.01 -0.04 7.03 6.99 2ntsA1 ASN 11 HD22 0.13 -0.08 -0.10 -0.04 7.74 7.65 2ntsA1 PHE 12 H 0.51 0.78 -0.04 -0.55 8.34 9.04 2ntsA1 PHE 12 HA 0.12 0.06 0.45 -0.75 4.62 4.50 2ntsA1 PHE 12 HB2 0.36 0.20 0.12 -0.04 3.15 3.79 2ntsA1 PHE 12 HB3 0.18 -0.08 -0.03 -0.04 3.06 3.09 2ntsA1 PHE 12 HD2 0.16 0.11 0.04 -0.04 7.28 7.55 2ntsA1 PHE 12 HE2 0.12 -0.00 0.08 -0.04 7.38 7.53 2ntsA1 PHE 12 HZ 0.09 -0.05 0.04 -0.04 7.32 7.36 2ntsA1 TYR 13 H 0.42 0.48 -0.21 -0.55 8.29 8.43 2ntsA1 TYR 13 HA 0.44 0.07 0.69 -0.75 4.56 5.02 2ntsA1 TYR 13 HB2 0.17 0.32 0.10 -0.04 3.06 3.61 2ntsA1 TYR 13 HB3 0.32 -0.06 -0.11 -0.04 2.98 3.08 2ntsA1 TYR 13 HD2 0.16 0.09 0.04 -0.04 7.15 7.40 2ntsA1 TYR 13 HE2 0.16 -0.06 -0.11 -0.04 6.85 6.79 2ntsA1 THR 14 H 0.23 0.41 -0.06 -0.55 8.28 8.31 2ntsA1 THR 14 HA 0.10 0.20 1.09 -0.75 4.39 5.03 2ntsA1 THR 14 HB 0.13 -0.04 0.13 -0.04 4.32 4.50 2ntsA1 THR 14 HG23 0.33 -0.01 -0.26 -0.04 1.22 1.24 2ntsA1 LYS 15 H 0.04 0.42 0.07 -0.55 8.42 8.39 2ntsA1 LYS 15 HA -0.03 0.17 0.88 -0.75 4.32 4.59 2ntsA1 LYS 15 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 2ntsA1 LYS 15 HB3 -0.01 -0.07 0.22 -0.04 1.79 1.89 2ntsA1 LYS 15 HG2 0.04 0.06 -0.08 -0.04 1.46 1.45 2ntsA1 LYS 15 HG3 0.08 0.00 -0.35 -0.04 1.46 1.15 2ntsA1 LYS 15 HD2 0.06 -0.07 -0.06 -0.04 1.69 1.58 2ntsA1 LYS 15 HD3 0.04 -0.06 -0.00 -0.04 1.68 1.62 2ntsA1 LYS 15 HE2 0.14 0.01 -0.13 -0.04 2.99 2.97 2ntsA1 LYS 15 HE3 0.10 -0.07 -0.02 -0.04 2.99 2.96 2ntsA1 LYS 16 H -0.14 0.25 -0.13 -0.55 8.42 7.83 2ntsA1 LYS 16 HA -0.15 0.05 0.74 -0.75 4.32 4.21 2ntsA1 LYS 16 HB2 -0.32 0.05 -0.16 -0.04 1.87 1.40 2ntsA1 LYS 16 HB3 -0.18 0.11 0.06 -0.04 1.79 1.74 2ntsA1 LYS 16 HG2 -0.14 0.11 -0.13 -0.04 1.46 1.26 2ntsA1 LYS 16 HG3 -0.21 -0.06 0.06 -0.04 1.46 1.21 2ntsA1 LYS 16 HD2 -0.98 -0.06 -0.03 -0.04 1.69 0.58 2ntsA1 LYS 16 HD3 -0.40 0.02 0.03 -0.04 1.68 1.29 2ntsA1 LYS 16 HE2 -0.14 -0.06 -0.00 -0.04 2.99 2.74 2ntsA1 LYS 16 HE3 -0.02 -0.07 0.07 -0.04 2.99 2.93 2ntsA1 ASP 17 H -0.13 0.09 0.07 -0.55 8.40 7.88 2ntsA1 ASP 17 HA -0.26 0.01 0.42 -0.75 4.63 4.05 2ntsA1 ASP 17 HB2 -0.10 -0.04 0.11 -0.04 2.71 2.64 2ntsA1 ASP 17 HB3 -0.10 0.07 0.03 -0.04 2.70 2.66 2ntsA1 PHE 18 H -0.30 0.06 0.19 -0.55 8.34 7.73 2ntsA1 PHE 18 HA -0.12 0.12 0.51 -0.75 4.62 4.37 2ntsA1 PHE 18 HB2 -0.23 -0.08 0.02 -0.04 3.15 2.82 2ntsA1 PHE 18 HB3 -0.50 0.01 0.10 -0.04 3.06 2.64 2ntsA1 PHE 18 HD2 0.14 -0.02 -0.00 -0.04 7.28 7.35 2ntsA1 PHE 18 HE2 0.14 0.01 0.02 -0.04 7.38 7.52 2ntsA1 PHE 18 HZ 0.21 0.22 0.09 -0.04 7.32 7.80 2ntsA1 VAL 19 H -0.14 0.69 0.35 -0.55 8.24 8.59 2ntsA1 VAL 19 HA -0.21 0.08 0.57 -0.75 4.13 3.82 2ntsA1 VAL 19 HB -0.19 -0.11 -0.05 -0.04 2.12 1.73 2ntsA1 VAL 19 HG13 -0.24 0.01 -0.26 -0.04 0.97 0.44 2ntsA1 VAL 19 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.67 2ntsA1 ASP 20 H -0.25 0.16 -0.03 -0.55 8.40 7.73 2ntsA1 ASP 20 HA -0.30 0.23 0.81 -0.75 4.63 4.62 2ntsA1 ASP 20 HB2 -0.46 0.04 -0.24 -0.04 2.71 2.01 2ntsA1 ASP 20 HB3 -0.12 0.00 0.09 -0.04 2.70 2.63 2ntsA1 LEU 21 H -0.17 0.56 0.18 -0.55 8.37 8.39 2ntsA1 LEU 21 HA -0.10 0.16 0.80 -0.75 4.35 4.46 2ntsA1 LEU 21 HB2 -0.26 -0.09 0.04 -0.04 1.64 1.29 2ntsA1 LEU 21 HB3 -0.16 0.05 -0.05 -0.04 1.64 1.44 2ntsA1 LEU 21 HG -0.29 -0.05 -0.10 -0.04 1.64 1.15 2ntsA1 LEU 21 HD13 -0.35 0.00 -0.14 -0.04 0.93 0.40 2ntsA1 LEU 21 HD23 -0.27 0.03 -0.10 -0.04 0.89 0.51 2ntsA1 LYS 22 H -0.03 0.27 0.12 -0.55 8.42 8.23 2ntsA1 LYS 22 HA 0.02 0.04 0.92 -0.75 4.32 4.54 2ntsA1 LYS 22 HB2 0.03 0.01 -0.04 -0.04 1.87 1.82 2ntsA1 LYS 22 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 2ntsA1 LYS 22 HG2 0.02 0.02 -0.03 -0.04 1.46 1.42 2ntsA1 LYS 22 HG3 0.04 0.06 -0.30 -0.04 1.46 1.23 2ntsA1 LYS 22 HD2 0.18 -0.06 -0.10 -0.04 1.69 1.67 2ntsA1 LYS 22 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.66 2ntsA1 LYS 22 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2ntsA1 LYS 22 HE3 0.06 0.04 -0.05 -0.04 2.99 3.00 2ntsA1 ASP 23 H 0.02 0.11 0.01 -0.55 8.40 7.99 2ntsA1 ASP 23 HA 0.01 -0.02 0.25 -0.75 4.63 4.12 2ntsA1 ASP 23 HB2 0.06 -0.10 -0.11 -0.04 2.71 2.51 2ntsA1 ASP 23 HB3 0.03 0.18 0.15 -0.04 2.70 3.02 2ntsA1 VAL 24 H -0.02 0.67 0.22 -0.55 8.24 8.56 2ntsA1 VAL 24 HA 0.06 0.21 0.93 -0.75 4.13 4.58 2ntsA1 VAL 24 HB 0.19 0.05 -0.07 -0.04 2.12 2.26 2ntsA1 VAL 24 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 2ntsA1 VAL 24 HG23 -0.31 -0.01 -0.19 -0.04 0.95 0.40 2ntsA1 LYS 25 H 0.11 0.15 0.15 -0.55 8.42 8.29 2ntsA1 LYS 25 HA 0.08 0.28 0.83 -0.75 4.32 4.76 2ntsA1 LYS 25 HB2 0.03 -0.07 0.05 -0.04 1.87 1.84 2ntsA1 LYS 25 HB3 0.02 -0.03 0.05 -0.04 1.79 1.80 2ntsA1 LYS 25 HG2 -0.01 0.19 -0.08 -0.04 1.46 1.51 2ntsA1 LYS 25 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.26 2ntsA1 LYS 25 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.55 2ntsA1 LYS 25 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2ntsA1 LYS 25 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 2ntsA1 LYS 25 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2ntsA1 ASP 26 H -0.01 0.50 0.20 -0.55 8.40 8.54 2ntsA1 ASP 26 HA -0.81 0.20 0.57 -0.75 4.63 3.83 2ntsA1 ASP 26 HB2 -0.34 0.07 0.13 -0.04 2.71 2.53 2ntsA1 ASP 26 HB3 -0.13 0.06 0.27 -0.04 2.70 2.87 2ntsA1 ASN 27 H -0.32 0.25 0.34 -0.55 8.53 8.26 2ntsA1 ASN 27 HA -0.10 0.23 0.66 -0.75 4.76 4.80 2ntsA1 ASN 27 HB2 -0.14 -0.09 0.06 -0.04 2.88 2.67 2ntsA1 ASN 27 HB3 -0.08 0.02 0.10 -0.04 2.79 2.79 2ntsA1 ASN 27 HD21 -0.07 -0.06 -0.11 -0.04 7.03 6.75 2ntsA1 ASN 27 HD22 -0.09 -0.03 -0.12 -0.04 7.74 7.47 2ntsA1 ASP 28 H -0.12 -0.11 -0.41 -0.55 8.40 7.21 2ntsA1 ASP 28 HA -0.05 -0.04 0.33 -0.75 4.63 4.12 2ntsA1 ASP 28 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.57 2ntsA1 ASP 28 HB3 -0.03 0.14 -0.07 -0.04 2.70 2.70 2ntsA1 THR 29 H -0.06 0.02 -0.02 -0.55 8.28 7.68 2ntsA1 THR 29 HA -0.02 0.23 0.62 -0.75 4.39 4.47 2ntsA1 THR 29 HB -0.04 -0.03 -0.02 -0.04 4.32 4.19 2ntsA1 THR 29 HG23 -0.00 -0.12 -0.13 -0.04 1.22 0.93 2ntsA1 PRO 30 HA 0.01 0.12 0.31 -0.51 4.44 4.37 2ntsA1 PRO 30 HB2 0.00 -0.01 0.09 -0.04 2.28 2.33 2ntsA1 PRO 30 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2ntsA1 PRO 30 HG2 0.01 -0.01 -0.08 -0.04 2.03 1.91 2ntsA1 PRO 30 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 2ntsA1 PRO 30 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2ntsA1 PRO 30 HD3 -0.01 0.21 0.20 -0.04 3.65 4.00 2ntsA1 ILE 31 H 0.02 0.04 -0.78 -0.55 8.25 6.99 2ntsA1 ILE 31 HA 0.04 0.08 0.71 -0.75 4.18 4.26 2ntsA1 ILE 31 HB 0.06 0.01 -0.02 -0.04 1.89 1.89 2ntsA1 ILE 31 HG12 0.03 0.04 -0.10 -0.04 1.49 1.42 2ntsA1 ILE 31 HG13 0.02 -0.06 -0.14 -0.04 1.21 0.99 2ntsA1 ILE 31 HG23 0.08 -0.03 -0.14 -0.04 0.93 0.80 2ntsA1 ILE 31 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 2ntsA1 ALA 32 H 0.05 0.13 0.17 -0.55 8.40 8.21 2ntsA1 ALA 32 HA 0.12 0.16 0.35 -0.75 4.34 4.22 2ntsA1 ALA 32 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2ntsA1 ASN 33 H 0.19 0.04 -0.08 -0.55 8.53 8.13 2ntsA1 ASN 33 HA 0.28 0.20 0.69 -0.75 4.76 5.18 2ntsA1 ASN 33 HB2 0.15 0.13 0.32 -0.04 2.88 3.44 2ntsA1 ASN 33 HB3 0.54 -0.03 0.11 -0.04 2.79 3.36 2ntsA1 ASN 33 HD21 0.13 -0.01 -0.03 -0.04 7.03 7.08 2ntsA1 ASN 33 HD22 0.16 0.01 0.03 -0.04 7.74 7.90 2ntsA1 GLN 34 H 0.25 0.45 -0.44 -0.55 8.47 8.18 2ntsA1 GLN 34 HA 0.42 0.38 1.00 -0.75 4.36 5.40 2ntsA1 GLN 34 HB2 0.10 -0.05 -0.14 -0.04 2.15 2.02 2ntsA1 GLN 34 HB3 0.12 0.03 0.05 -0.04 2.02 2.17 2ntsA1 GLN 34 HG2 0.19 0.11 -0.21 -0.04 2.40 2.44 2ntsA1 GLN 34 HG3 0.15 -0.18 -0.47 -0.04 2.39 1.85 2ntsA1 GLN 34 HE21 0.20 -0.01 -0.09 -0.04 6.97 7.03 2ntsA1 GLN 34 HE22 0.18 0.00 -0.11 -0.04 7.69 7.72 2ntsA1 LEU 35 H 0.08 0.47 0.39 -0.55 8.37 8.77 2ntsA1 LEU 35 HA -0.23 0.10 0.74 -0.75 4.35 4.20 2ntsA1 LEU 35 HB2 -0.30 -0.01 0.04 -0.04 1.64 1.33 2ntsA1 LEU 35 HB3 -0.42 -0.02 -0.00 -0.04 1.64 1.16 2ntsA1 LEU 35 HG -1.33 0.02 -0.29 -0.04 1.64 0.01 2ntsA1 LEU 35 HD13 -0.59 -0.01 -0.14 -0.04 0.93 0.15 2ntsA1 LEU 35 HD23 -0.20 0.06 0.02 -0.04 0.89 0.72 2ntsA1 GLN 36 H -0.53 0.06 0.23 -0.55 8.47 7.67 2ntsA1 GLN 36 HA -0.23 0.33 1.09 -0.75 4.36 4.80 2ntsA1 GLN 36 HB2 -0.13 -0.01 -0.26 -0.04 2.15 1.71 2ntsA1 GLN 36 HB3 -0.19 -0.10 0.04 -0.04 2.02 1.72 2ntsA1 GLN 36 HG2 -0.10 0.05 -0.24 -0.04 2.40 2.07 2ntsA1 GLN 36 HG3 -0.10 0.05 -0.07 -0.04 2.39 2.23 2ntsA1 GLN 36 HE21 -0.05 -0.00 -0.09 -0.04 6.97 6.79 2ntsA1 GLN 36 HE22 -0.07 0.01 -0.12 -0.04 7.69 7.46 2ntsA1 PHE 37 H 0.06 0.77 0.32 -0.55 8.34 8.94 2ntsA1 PHE 37 HA -0.00 0.27 0.93 -0.75 4.62 5.06 2ntsA1 PHE 37 HB2 0.11 -0.07 0.01 -0.04 3.15 3.16 2ntsA1 PHE 37 HB3 0.10 0.04 -0.04 -0.04 3.06 3.12 2ntsA1 PHE 37 HD2 -0.03 0.09 -0.36 -0.04 7.28 6.95 2ntsA1 PHE 37 HE2 -0.10 0.06 -0.30 -0.04 7.38 7.00 2ntsA1 PHE 37 HZ -0.18 0.02 -0.21 -0.04 7.32 6.91 2ntsA1 SER 38 H 0.02 0.26 0.18 -0.55 8.46 8.37 2ntsA1 SER 38 HA -0.07 0.15 1.06 -0.75 4.49 4.87 2ntsA1 SER 38 HB2 -0.09 0.08 0.10 -0.04 3.95 3.99 2ntsA1 SER 38 HB3 -0.06 -0.03 -0.07 -0.04 3.93 3.73 2ntsA1 ASN 39 H -0.28 0.53 0.27 -0.55 8.53 8.51 2ntsA1 ASN 39 HA -0.27 0.12 0.65 -0.75 4.76 4.50 2ntsA1 ASN 39 HB2 -1.60 0.09 -0.41 -0.04 2.88 0.92 2ntsA1 ASN 39 HB3 -1.15 -0.16 -0.02 -0.04 2.79 1.42 2ntsA1 ASN 39 HD21 -0.08 0.04 0.11 -0.04 7.03 7.06 2ntsA1 ASN 39 HD22 -0.20 0.20 0.19 -0.04 7.74 7.89 2ntsA1 GLU 40 H -0.17 0.12 0.16 -0.55 8.60 8.16 2ntsA1 GLU 40 HA -0.07 0.09 0.45 -0.75 4.29 4.00 2ntsA1 GLU 40 HB2 -0.06 0.02 0.15 -0.04 2.09 2.17 2ntsA1 GLU 40 HB3 -0.06 -0.10 0.18 -0.04 1.99 1.97 2ntsA1 GLU 40 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.13 2ntsA1 GLU 40 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 2ntsA1 SER 41 H -0.12 -0.09 -0.09 -0.55 8.46 7.61 2ntsA1 SER 41 HA -0.02 0.25 0.81 -0.75 4.49 4.77 2ntsA1 SER 41 HB2 0.02 -0.00 0.01 -0.04 3.95 3.93 2ntsA1 SER 41 HB3 0.09 -0.10 0.11 -0.04 3.93 3.98 2ntsA1 TYR 42 H -0.11 -0.06 -0.00 -0.55 8.29 7.57 2ntsA1 TYR 42 HA -0.02 0.29 0.72 -0.75 4.56 4.79 2ntsA1 TYR 42 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.95 2ntsA1 TYR 42 HB3 -0.03 0.02 -0.02 -0.04 2.98 2.91 2ntsA1 TYR 42 HD2 -0.02 -0.01 -0.23 -0.04 7.15 6.85 2ntsA1 TYR 42 HE2 0.01 0.01 -0.20 -0.04 6.85 6.63 2ntsA1 ASP 43 H 0.16 0.23 0.07 -0.55 8.40 8.30 2ntsA1 ASP 43 HA 0.04 0.14 0.81 -0.75 4.63 4.86 2ntsA1 ASP 43 HB2 -0.03 0.10 -0.11 -0.04 2.71 2.62 2ntsA1 ASP 43 HB3 -0.02 -0.03 0.19 -0.04 2.70 2.80 2ntsA1 LEU 44 H 0.20 0.79 0.29 -0.55 8.37 9.10 2ntsA1 LEU 44 HA -0.08 0.27 1.09 -0.75 4.35 4.87 2ntsA1 LEU 44 HB2 -0.01 -0.04 -0.14 -0.04 1.64 1.40 2ntsA1 LEU 44 HB3 0.17 -0.00 0.03 -0.04 1.64 1.79 2ntsA1 LEU 44 HG 0.09 -0.01 -0.58 -0.04 1.64 1.10 2ntsA1 LEU 44 HD13 -0.07 0.03 -0.35 -0.04 0.93 0.50 2ntsA1 LEU 44 HD23 -0.13 -0.01 -0.24 -0.04 0.89 0.47 2ntsA1 ILE 45 H -0.29 0.78 0.36 -0.55 8.25 8.55 2ntsA1 ILE 45 HA -0.04 0.22 1.13 -0.75 4.18 4.73 2ntsA1 ILE 45 HB -0.77 0.03 0.13 -0.04 1.89 1.25 2ntsA1 ILE 45 HG12 -0.12 0.01 -0.06 -0.04 1.49 1.29 2ntsA1 ILE 45 HG13 -0.26 -0.04 -0.26 -0.04 1.21 0.61 2ntsA1 ILE 45 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.77 2ntsA1 ILE 45 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.55 2ntsA1 SER 46 H 0.11 0.51 0.29 -0.55 8.46 8.82 2ntsA1 SER 46 HA 0.16 0.34 1.03 -0.75 4.49 5.26 2ntsA1 SER 46 HB2 0.23 -0.02 -0.12 -0.04 3.95 4.00 2ntsA1 SER 46 HB3 0.22 -0.11 0.09 -0.04 3.93 4.09 2ntsA1 GLU 47 H 0.16 0.59 0.42 -0.55 8.60 9.22 2ntsA1 GLU 47 HA 0.25 0.41 1.11 -0.75 4.29 5.31 2ntsA1 GLU 47 HB2 0.09 -0.08 0.10 -0.04 2.09 2.16 2ntsA1 GLU 47 HB3 0.15 0.03 0.09 -0.04 1.99 2.23 2ntsA1 GLU 47 HG2 0.21 0.04 -0.17 -0.04 2.34 2.37 2ntsA1 GLU 47 HG3 0.16 0.01 -0.08 -0.04 2.34 2.39 2ntsA1 SER 48 H -0.07 0.61 0.33 -0.55 8.46 8.78 2ntsA1 SER 48 HA -0.15 0.16 0.85 -0.75 4.49 4.60 2ntsA1 SER 48 HB2 -0.84 -0.03 -0.19 -0.04 3.95 2.85 2ntsA1 SER 48 HB3 -1.85 0.06 -0.11 -0.04 3.93 1.99 2ntsA1 LYS 49 H -0.31 0.53 0.26 -0.55 8.42 8.35 2ntsA1 LYS 49 HA -0.72 0.21 0.88 -0.75 4.32 3.94 2ntsA1 LYS 49 HB2 -0.25 0.01 0.13 -0.04 1.87 1.71 2ntsA1 LYS 49 HB3 -0.18 0.00 -0.01 -0.04 1.79 1.57 2ntsA1 LYS 49 HG2 -0.18 0.00 -0.15 -0.04 1.46 1.09 2ntsA1 LYS 49 HG3 -0.22 -0.00 -0.17 -0.04 1.46 1.02 2ntsA1 LYS 49 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.56 2ntsA1 LYS 49 HD3 -0.10 -0.00 -0.07 -0.04 1.68 1.47 2ntsA1 LYS 49 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 2ntsA1 LYS 49 HE3 -0.07 0.03 -0.01 -0.04 2.99 2.89 2ntsA1 ASP 50 H -0.48 0.14 -0.01 -0.55 8.40 7.51 2ntsA1 ASP 50 HA -0.30 0.10 0.63 -0.75 4.63 4.31 2ntsA1 ASP 50 HB2 -0.20 0.15 0.15 -0.04 2.71 2.77 2ntsA1 ASP 50 HB3 -0.27 0.02 0.18 -0.04 2.70 2.59 2ntsA1 PHE 51 H -0.43 0.38 0.12 -0.55 8.34 7.86 2ntsA1 PHE 51 HA -0.01 0.18 0.26 -0.75 4.62 4.30 2ntsA1 PHE 51 HB2 -0.02 -0.04 0.09 -0.04 3.15 3.14 2ntsA1 PHE 51 HB3 0.00 0.04 -0.01 -0.04 3.06 3.06 2ntsA1 PHE 51 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.16 2ntsA1 PHE 51 HE2 -0.01 -0.04 0.05 -0.04 7.38 7.34 2ntsA1 PHE 51 HZ -0.01 -0.03 0.06 -0.04 7.32 7.30 2ntsA1 ASN 52 H 0.06 0.08 -0.08 -0.55 8.53 8.04 2ntsA1 ASN 52 HA 0.06 0.19 0.59 -0.75 4.76 4.85 2ntsA1 ASN 52 HB2 0.03 -0.01 0.10 -0.04 2.88 2.95 2ntsA1 ASN 52 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.72 2ntsA1 ASN 52 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2ntsA1 ASN 52 HD22 -0.03 -0.00 -0.06 -0.04 7.74 7.61 2ntsA1 LYS 53 H -0.05 0.07 -0.20 -0.55 8.42 7.69 2ntsA1 LYS 53 HA -0.25 0.09 0.36 -0.75 4.32 3.76 2ntsA1 LYS 53 HB2 -0.12 -0.04 0.09 -0.04 1.87 1.76 2ntsA1 LYS 53 HB3 -0.04 0.09 0.09 -0.04 1.79 1.89 2ntsA1 LYS 53 HG2 -0.52 0.01 -0.23 -0.04 1.46 0.68 2ntsA1 LYS 53 HG3 -0.33 -0.01 -0.00 -0.04 1.46 1.07 2ntsA1 LYS 53 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.70 2ntsA1 LYS 53 HD3 0.27 0.05 -0.04 -0.04 1.68 1.92 2ntsA1 LYS 53 HE2 0.05 0.03 0.04 -0.04 2.99 3.07 2ntsA1 LYS 53 HE3 -0.07 -0.07 0.02 -0.04 2.99 2.83 2ntsA1 PHE 54 H 0.19 0.42 -0.20 -0.55 8.34 8.19 2ntsA1 PHE 54 HA 0.14 0.02 0.29 -0.75 4.62 4.32 2ntsA1 PHE 54 HB2 0.05 0.10 0.01 -0.04 3.15 3.27 2ntsA1 PHE 54 HB3 0.09 0.15 -0.10 -0.04 3.06 3.16 2ntsA1 PHE 54 HD2 0.12 -0.01 -0.34 -0.04 7.28 7.00 2ntsA1 PHE 54 HE2 0.16 0.16 -0.20 -0.04 7.38 7.47 2ntsA1 PHE 54 HZ 0.14 -0.04 -0.27 -0.04 7.32 7.12 2ntsA1 SER 55 H 0.11 0.10 -0.64 -0.55 8.46 7.49 2ntsA1 SER 55 HA 0.09 0.09 0.56 -0.75 4.49 4.48 2ntsA1 SER 55 HB2 0.08 0.04 0.15 -0.04 3.95 4.19 2ntsA1 SER 55 HB3 0.05 0.01 0.29 -0.04 3.93 4.24 2ntsA1 ASN 56 H -0.05 0.60 -0.05 -0.55 8.53 8.49 2ntsA1 ASN 56 HA 0.01 0.07 0.50 -0.75 4.76 4.58 2ntsA1 ASN 56 HB2 -0.23 0.06 0.10 -0.04 2.88 2.76 2ntsA1 ASN 56 HB3 -0.06 -0.05 0.15 -0.04 2.79 2.78 2ntsA1 ASN 56 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 2ntsA1 ASN 56 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.70 2ntsA1 PHE 57 H 0.11 0.13 -0.95 -0.55 8.34 7.08 2ntsA1 PHE 57 HA -0.01 0.15 0.80 -0.75 4.62 4.81 2ntsA1 PHE 57 HB2 -0.06 0.06 0.01 -0.04 3.15 3.11 2ntsA1 PHE 57 HB3 -0.10 -0.12 -0.05 -0.04 3.06 2.76 2ntsA1 PHE 57 HD2 0.00 0.06 -0.16 -0.04 7.28 7.14 2ntsA1 PHE 57 HE2 0.06 0.03 -0.15 -0.04 7.38 7.29 2ntsA1 PHE 57 HZ 0.02 -0.08 -0.07 -0.04 7.32 7.15 2ntsA1 LYS 58 H 0.09 0.32 -0.19 -0.55 8.42 8.09 2ntsA1 LYS 58 HA -0.02 -0.13 0.49 -0.75 4.32 3.91 2ntsA1 LYS 58 HB2 0.03 0.14 0.18 -0.04 1.87 2.18 2ntsA1 LYS 58 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 2ntsA1 LYS 58 HG2 0.06 0.28 0.31 -0.04 1.46 2.07 2ntsA1 LYS 58 HG3 0.04 -0.03 0.11 -0.04 1.46 1.54 2ntsA1 LYS 58 HD2 -0.01 -0.13 0.08 -0.04 1.69 1.59 2ntsA1 LYS 58 HD3 -0.03 -0.15 0.16 -0.04 1.68 1.61 2ntsA1 LYS 58 HE2 0.10 0.06 0.05 -0.04 2.99 3.16 2ntsA1 LYS 58 HE3 0.06 -0.08 -0.00 -0.04 2.99 2.93 2ntsA1 GLY 59 H -0.06 -0.11 0.23 -0.55 8.43 7.94 2ntsA1 GLY 59 HA2 -0.04 0.13 0.34 -0.51 4.01 3.93 2ntsA1 GLY 59 HA3 -0.01 0.08 0.39 -0.51 4.01 3.95 2ntsA1 LYS 60 H 0.01 0.43 -0.47 -0.55 8.42 7.83 2ntsA1 LYS 60 HA 0.01 0.11 0.58 -0.75 4.32 4.27 2ntsA1 LYS 60 HB2 0.02 0.05 -0.02 -0.04 1.87 1.88 2ntsA1 LYS 60 HB3 0.02 -0.07 0.07 -0.04 1.79 1.78 2ntsA1 LYS 60 HG2 0.07 0.18 -0.39 -0.04 1.46 1.28 2ntsA1 LYS 60 HG3 0.16 0.12 -0.03 -0.04 1.46 1.68 2ntsA1 LYS 60 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 2ntsA1 LYS 60 HD3 0.05 0.02 -0.08 -0.04 1.68 1.63 2ntsA1 LYS 60 HE2 0.09 0.10 0.04 -0.04 2.99 3.18 2ntsA1 LYS 60 HE3 0.07 -0.05 0.04 -0.04 2.99 3.01 2ntsA1 LYS 61 H 0.00 0.14 0.16 -0.55 8.42 8.16 2ntsA1 LYS 61 HA 0.03 0.19 0.51 -0.75 4.32 4.29 2ntsA1 LYS 61 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 2ntsA1 LYS 61 HB3 0.01 -0.04 -0.08 -0.04 1.79 1.64 2ntsA1 LYS 61 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2ntsA1 LYS 61 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 2ntsA1 LYS 61 HD2 0.03 0.01 -0.27 -0.04 1.69 1.42 2ntsA1 LYS 61 HD3 0.02 0.03 -0.08 -0.04 1.68 1.60 2ntsA1 LYS 61 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 2ntsA1 LYS 61 HE3 0.03 -0.04 -0.41 -0.04 2.99 2.53 2ntsA1 LEU 62 H 0.03 0.95 0.36 -0.55 8.37 9.17 2ntsA1 LEU 62 HA -0.12 0.06 1.08 -0.75 4.35 4.61 2ntsA1 LEU 62 HB2 -0.05 -0.03 -0.10 -0.04 1.64 1.42 2ntsA1 LEU 62 HB3 -0.28 0.12 0.11 -0.04 1.64 1.55 2ntsA1 LEU 62 HG -0.10 -0.08 -0.85 -0.04 1.64 0.57 2ntsA1 LEU 62 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 2ntsA1 LEU 62 HD23 -0.79 -0.00 -0.19 -0.04 0.89 -0.13 2ntsA1 ASP 63 H -0.13 0.81 0.31 -0.55 8.40 8.84 2ntsA1 ASP 63 HA -0.08 0.13 0.82 -0.75 4.63 4.75 2ntsA1 ASP 63 HB2 0.03 0.01 -0.00 -0.04 2.71 2.71 2ntsA1 ASP 63 HB3 0.06 0.09 0.01 -0.04 2.70 2.81 2ntsA1 VAL 64 H -0.13 0.45 0.19 -0.55 8.24 8.20 2ntsA1 VAL 64 HA -0.07 0.49 1.07 -0.75 4.13 4.87 2ntsA1 VAL 64 HB -0.30 -0.13 -0.07 -0.04 2.12 1.58 2ntsA1 VAL 64 HG13 -0.11 0.00 -0.31 -0.04 0.97 0.51 2ntsA1 VAL 64 HG23 -0.71 -0.00 -0.40 -0.04 0.95 -0.20 2ntsA1 PHE 65 H 0.08 0.68 0.32 -0.55 8.34 8.87 2ntsA1 PHE 65 HA -0.06 0.51 0.93 -0.75 4.62 5.24 2ntsA1 PHE 65 HB2 -0.04 -0.03 -0.14 -0.04 3.15 2.90 2ntsA1 PHE 65 HB3 -0.05 -0.17 0.10 -0.04 3.06 2.90 2ntsA1 PHE 65 HD2 -0.10 -0.07 -0.17 -0.04 7.28 6.89 2ntsA1 PHE 65 HE2 -0.27 -0.01 -0.01 -0.04 7.38 7.06 2ntsA1 PHE 65 HZ 0.17 0.02 -0.01 -0.04 7.32 7.46 2ntsA1 GLY 66 H -0.40 0.52 0.32 -0.55 8.43 8.31 2ntsA1 GLY 66 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 2ntsA1 GLY 66 HA3 -0.02 0.11 0.57 -0.51 4.01 4.16 2ntsA1 ILE 67 H 0.02 0.16 0.16 -0.55 8.25 8.04 2ntsA1 ILE 67 HA 0.16 0.21 0.92 -0.75 4.18 4.71 2ntsA1 ILE 67 HB 0.15 -0.11 0.11 -0.04 1.89 2.00 2ntsA1 ILE 67 HG12 0.22 0.22 -0.03 -0.04 1.49 1.86 2ntsA1 ILE 67 HG13 -0.10 -0.18 -0.09 -0.04 1.21 0.80 2ntsA1 ILE 67 HG23 0.33 0.03 -0.15 -0.04 0.93 1.09 2ntsA1 ILE 67 HD13 -0.49 -0.00 -0.12 -0.04 0.88 0.23 2ntsA1 SER 68 H 0.13 0.25 0.15 -0.55 8.46 8.45 2ntsA1 SER 68 HA 0.14 0.40 1.09 -0.75 4.49 5.36 2ntsA1 SER 68 HB2 -0.03 -0.02 -0.07 -0.04 3.95 3.80 2ntsA1 SER 68 HB3 -0.01 -0.08 -0.17 -0.04 3.93 3.62 2ntsA1 TYR 69 H -0.15 0.55 0.37 -0.55 8.29 8.51 2ntsA1 TYR 69 HA 0.34 0.18 0.74 -0.75 4.56 5.06 2ntsA1 TYR 69 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.05 2ntsA1 TYR 69 HB3 0.01 0.03 -0.17 -0.04 2.98 2.81 2ntsA1 TYR 69 HD2 -0.02 0.12 -0.17 -0.04 7.15 7.04 2ntsA1 TYR 69 HE2 -0.25 -0.01 -0.21 -0.04 6.85 6.34 2ntsA1 ASN 70 H 0.23 0.13 0.13 -0.55 8.53 8.48 2ntsA1 ASN 70 HA 0.00 0.21 0.87 -0.75 4.76 5.09 2ntsA1 ASN 70 HB2 0.09 -0.03 0.02 -0.04 2.88 2.91 2ntsA1 ASN 70 HB3 0.10 -0.01 0.02 -0.04 2.79 2.86 2ntsA1 ASN 70 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 2ntsA1 ASN 70 HD22 0.06 -0.06 -0.03 -0.04 7.74 7.66 2ntsA1 GLY 71 H 0.13 0.46 0.11 -0.55 8.43 8.58 2ntsA1 GLY 71 HA2 0.03 0.13 0.73 -0.51 4.01 4.38 2ntsA1 GLY 71 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.75 2ntsA1 GLN 72 H 0.06 0.08 0.09 -0.55 8.47 8.16 2ntsA1 GLN 72 HA 0.05 0.08 0.44 -0.75 4.36 4.17 2ntsA1 GLN 72 HB2 0.05 0.03 -0.04 -0.04 2.15 2.16 2ntsA1 GLN 72 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2ntsA1 GLN 72 HG2 0.02 -0.03 0.10 -0.04 2.40 2.46 2ntsA1 GLN 72 HG3 0.17 -0.00 0.08 -0.04 2.39 2.59 2ntsA1 GLN 72 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2ntsA1 GLN 72 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.67 2ntsA1 SER 73 H 0.04 0.15 0.21 -0.55 8.46 8.31 2ntsA1 SER 73 HA 0.02 0.03 0.32 -0.75 4.49 4.12 2ntsA1 SER 73 HB2 0.03 0.32 0.67 -0.04 3.95 4.92 2ntsA1 SER 73 HB3 0.01 -0.05 0.21 -0.04 3.93 4.06 2ntsA1 ASN 74 H 0.01 0.18 -0.02 -0.55 8.53 8.15 2ntsA1 ASN 74 HA 0.03 0.18 0.49 -0.75 4.76 4.70 2ntsA1 ASN 74 HB2 0.02 -0.00 -0.11 -0.04 2.88 2.74 2ntsA1 ASN 74 HB3 0.01 0.00 0.13 -0.04 2.79 2.89 2ntsA1 ASN 74 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2ntsA1 ASN 74 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 2ntsA1 THR 75 H 0.03 0.29 -0.19 -0.55 8.28 7.86 2ntsA1 THR 75 HA -0.07 0.18 0.77 -0.75 4.39 4.52 2ntsA1 THR 75 HB -0.03 0.05 0.06 -0.04 4.32 4.36 2ntsA1 THR 75 HG23 -0.34 0.03 -0.10 -0.04 1.22 0.77 2ntsA1 LYS 76 H -0.12 0.54 0.36 -0.55 8.42 8.66 2ntsA1 LYS 76 HA -0.09 0.14 0.66 -0.75 4.32 4.28 2ntsA1 LYS 76 HB2 -0.09 -0.09 0.01 -0.04 1.87 1.67 2ntsA1 LYS 76 HB3 -0.07 0.01 -0.04 -0.04 1.79 1.64 2ntsA1 LYS 76 HG2 -0.02 0.04 0.02 -0.04 1.46 1.47 2ntsA1 LYS 76 HG3 -0.03 -0.03 -0.09 -0.04 1.46 1.27 2ntsA1 LYS 76 HD2 -0.00 -0.00 -0.21 -0.04 1.69 1.43 2ntsA1 LYS 76 HD3 -0.01 -0.01 -0.43 -0.04 1.68 1.18 2ntsA1 LYS 76 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 2ntsA1 LYS 76 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.85 2ntsA1 TYR 77 H -0.23 0.61 0.37 -0.55 8.29 8.49 2ntsA1 TYR 77 HA -0.17 0.36 1.10 -0.75 4.56 5.09 2ntsA1 TYR 77 HB2 -1.09 0.01 0.02 -0.04 3.06 1.97 2ntsA1 TYR 77 HB3 -0.44 -0.02 -0.03 -0.04 2.98 2.44 2ntsA1 TYR 77 HD2 -0.21 0.03 -0.12 -0.04 7.15 6.81 2ntsA1 TYR 77 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 2ntsA1 ILE 78 H 0.01 0.64 0.41 -0.55 8.25 8.76 2ntsA1 ILE 78 HA 0.12 0.24 0.79 -0.75 4.18 4.58 2ntsA1 ILE 78 HB 0.03 -0.04 -0.31 -0.04 1.89 1.53 2ntsA1 ILE 78 HG12 0.14 0.15 -0.52 -0.04 1.49 1.22 2ntsA1 ILE 78 HG13 0.12 0.12 -0.07 -0.04 1.21 1.34 2ntsA1 ILE 78 HG23 0.07 0.01 -0.23 -0.04 0.93 0.74 2ntsA1 ILE 78 HD13 0.01 -0.01 -0.42 -0.04 0.88 0.42 2ntsA1 TYR 79 H 0.32 0.21 0.10 -0.55 8.29 8.37 2ntsA1 TYR 79 HA 0.17 0.20 0.89 -0.75 4.56 5.06 2ntsA1 TYR 79 HB2 0.21 0.06 0.10 -0.04 3.06 3.39 2ntsA1 TYR 79 HB3 0.12 -0.10 -0.18 -0.04 2.98 2.78 2ntsA1 TYR 79 HD2 0.11 0.04 -0.13 -0.04 7.15 7.13 2ntsA1 TYR 79 HE2 -0.08 0.01 -0.09 -0.04 6.85 6.65 2ntsA1 GLY 80 H 0.25 0.64 0.21 -0.55 8.43 8.98 2ntsA1 GLY 80 HA2 0.30 0.02 0.28 -0.51 4.01 4.09 2ntsA1 GLY 80 HA3 0.18 -0.00 0.48 -0.51 4.01 4.16 2ntsA1 GLY 81 H 0.13 0.05 0.25 -0.55 8.43 8.31 2ntsA1 GLY 81 HA2 0.08 -0.05 0.44 -0.51 4.01 3.96 2ntsA1 GLY 81 HA3 0.08 0.17 0.43 -0.51 4.01 4.18 2ntsA1 VAL 82 H 0.22 0.01 -0.27 -0.55 8.24 7.65 2ntsA1 VAL 82 HA 0.00 0.42 1.15 -0.75 4.13 4.95 2ntsA1 VAL 82 HB 0.29 -0.06 -0.08 -0.04 2.12 2.23 2ntsA1 VAL 82 HG13 -0.27 0.01 -0.20 -0.04 0.97 0.47 2ntsA1 VAL 82 HG23 0.10 0.03 -0.28 -0.04 0.95 0.75 2ntsA1 THR 83 H -0.08 0.70 0.39 -0.55 8.28 8.75 2ntsA1 THR 83 HA 0.13 0.15 0.77 -0.75 4.39 4.68 2ntsA1 THR 83 HB 0.10 0.07 0.12 -0.04 4.32 4.57 2ntsA1 THR 83 HG23 0.13 -0.00 -0.20 -0.04 1.22 1.11 2ntsA1 ALA 84 H 0.07 0.12 0.16 -0.55 8.40 8.20 2ntsA1 ALA 84 HA -0.22 0.12 0.63 -0.75 4.34 4.12 2ntsA1 ALA 84 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 2ntsA1 THR 85 H -0.08 0.37 0.26 -0.55 8.28 8.28 2ntsA1 THR 85 HA -0.02 0.06 0.46 -0.75 4.39 4.13 2ntsA1 THR 85 HB -0.03 0.10 -0.06 -0.04 4.32 4.29 2ntsA1 THR 85 HG23 0.08 -0.03 0.04 -0.04 1.22 1.28 2ntsA1 ASN 86 H -0.37 0.09 0.08 -0.55 8.53 7.79 2ntsA1 ASN 86 HA -0.81 0.00 0.30 -0.75 4.76 3.50 2ntsA1 ASN 86 HB2 -0.10 -0.06 -0.19 -0.04 2.88 2.49 2ntsA1 ASN 86 HB3 -0.13 0.11 0.14 -0.04 2.79 2.87 2ntsA1 ASN 86 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2ntsA1 ASN 86 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.69 2ntsA1 GLU 87 H -0.94 0.10 -0.38 -0.55 8.60 6.84 2ntsA1 GLU 87 HA -0.11 0.19 0.70 -0.75 4.29 4.31 2ntsA1 GLU 87 HB2 -0.05 0.09 0.04 -0.04 2.09 2.13 2ntsA1 GLU 87 HB3 0.08 -0.12 0.14 -0.04 1.99 2.04 2ntsA1 GLU 87 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 2ntsA1 GLU 87 HG3 -0.07 0.23 -0.33 -0.04 2.34 2.12 2ntsA1 TYR 88 H -0.11 0.26 -0.11 -0.55 8.29 7.78 2ntsA1 TYR 88 HA 0.03 0.10 1.12 -0.75 4.56 5.06 2ntsA1 TYR 88 HB2 0.02 -0.00 -0.03 -0.04 3.06 3.01 2ntsA1 TYR 88 HB3 0.02 0.21 0.09 -0.04 2.98 3.27 2ntsA1 TYR 88 HD2 0.03 0.11 -0.12 -0.04 7.15 7.13 2ntsA1 TYR 88 HE2 0.02 0.06 -0.04 -0.04 6.85 6.85 2ntsA1 LEU 89 H 0.14 0.46 0.03 -0.55 8.37 8.45 2ntsA1 LEU 89 HA 0.06 0.06 0.50 -0.75 4.35 4.21 2ntsA1 LEU 89 HB2 0.04 0.08 -0.09 -0.04 1.64 1.63 2ntsA1 LEU 89 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 2ntsA1 LEU 89 HG 0.05 -0.08 -0.54 -0.04 1.64 1.03 2ntsA1 LEU 89 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 2ntsA1 LEU 89 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.76 2ntsA1 ASP 90 H 0.03 0.10 0.12 -0.55 8.40 8.11 2ntsA1 ASP 90 HA 0.04 0.08 0.35 -0.75 4.63 4.35 2ntsA1 ASP 90 HB2 0.02 -0.02 0.09 -0.04 2.71 2.75 2ntsA1 ASP 90 HB3 0.02 0.02 0.03 -0.04 2.70 2.72 2ntsA1 LYS 91 H 0.02 0.14 -0.14 -0.55 8.42 7.88 2ntsA1 LYS 91 HA 0.00 0.16 0.69 -0.75 4.32 4.42 2ntsA1 LYS 91 HB2 0.00 -0.07 -0.07 -0.04 1.87 1.68 2ntsA1 LYS 91 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.80 2ntsA1 LYS 91 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 2ntsA1 LYS 91 HG3 -0.00 0.01 0.11 -0.04 1.46 1.54 2ntsA1 LYS 91 HD2 0.01 0.21 -0.45 -0.04 1.69 1.42 2ntsA1 LYS 91 HD3 0.00 -0.06 -0.15 -0.04 1.68 1.44 2ntsA1 LYS 91 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2ntsA1 LYS 91 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2ntsA1 SER 92 H -0.01 0.10 0.06 -0.55 8.46 8.05 2ntsA1 SER 92 HA -0.01 0.11 0.34 -0.75 4.49 4.17 2ntsA1 SER 92 HB2 -0.03 -0.01 -0.03 -0.04 3.95 3.85 2ntsA1 SER 92 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.83 2ntsA1 ARG 93 H -0.01 0.70 0.33 -0.55 8.46 8.93 2ntsA1 ARG 93 HA -0.03 0.18 1.02 -0.75 4.34 4.75 2ntsA1 ARG 93 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.86 2ntsA1 ARG 93 HB3 0.00 -0.04 0.12 -0.04 1.80 1.84 2ntsA1 ARG 93 HG2 -0.05 0.18 -0.13 -0.04 1.67 1.62 2ntsA1 ARG 93 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 2ntsA1 ARG 93 HD2 0.01 -0.10 -0.10 -0.04 3.22 2.99 2ntsA1 ARG 93 HD3 -0.03 -0.02 -0.09 -0.04 3.22 3.04 2ntsA1 ASN 94 H -0.05 0.17 0.08 -0.55 8.53 8.18 2ntsA1 ASN 94 HA -0.07 0.11 0.62 -0.75 4.76 4.66 2ntsA1 ASN 94 HB2 -0.07 -0.00 0.04 -0.04 2.88 2.80 2ntsA1 ASN 94 HB3 -0.10 -0.03 -0.11 -0.04 2.79 2.52 2ntsA1 ASN 94 HD21 -0.05 -0.02 -0.16 -0.04 7.03 6.76 2ntsA1 ASN 94 HD22 -0.06 0.04 -0.18 -0.04 7.74 7.50 2ntsA1 ILE 95 H -0.11 0.52 0.36 -0.55 8.25 8.47 2ntsA1 ILE 95 HA -0.22 0.17 0.54 -0.75 4.18 3.91 2ntsA1 ILE 95 HB -0.17 -0.05 0.04 -0.04 1.89 1.68 2ntsA1 ILE 95 HG12 -0.06 0.17 0.04 -0.04 1.49 1.60 2ntsA1 ILE 95 HG13 0.03 -0.10 -0.12 -0.04 1.21 0.97 2ntsA1 ILE 95 HG23 -0.58 0.02 -0.10 -0.04 0.93 0.23 2ntsA1 ILE 95 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.67 2ntsA1 PRO 96 HA -0.13 0.10 0.63 -0.51 4.44 4.53 2ntsA1 PRO 96 HB2 -0.13 -0.08 0.18 -0.04 2.28 2.21 2ntsA1 PRO 96 HB3 -0.15 0.01 0.11 -0.04 2.02 1.96 2ntsA1 PRO 96 HG2 -0.14 0.04 0.14 -0.04 2.03 2.04 2ntsA1 PRO 96 HG3 -0.13 0.06 0.12 -0.04 2.03 2.04 2ntsA1 PRO 96 HD2 -0.31 0.11 0.40 -0.04 3.68 3.85 2ntsA1 PRO 96 HD3 -0.21 0.22 0.37 -0.04 3.65 3.99 2ntsA1 ILE 97 H -0.12 0.62 0.45 -0.55 8.25 8.65 2ntsA1 ILE 97 HA -0.08 0.16 1.08 -0.75 4.18 4.59 2ntsA1 ILE 97 HB -0.11 -0.02 0.22 -0.04 1.89 1.94 2ntsA1 ILE 97 HG12 -0.12 -0.04 -0.10 -0.04 1.49 1.19 2ntsA1 ILE 97 HG13 -0.15 0.22 -0.28 -0.04 1.21 0.96 2ntsA1 ILE 97 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.61 2ntsA1 ILE 97 HD13 -0.18 -0.04 -0.08 -0.04 0.88 0.54 2ntsA1 ASN 98 H 0.02 0.98 0.38 -0.55 8.53 9.37 2ntsA1 ASN 98 HA -0.17 0.10 0.84 -0.75 4.76 4.77 2ntsA1 ASN 98 HB2 0.10 0.02 0.10 -0.04 2.88 3.06 2ntsA1 ASN 98 HB3 0.26 -0.10 0.36 -0.04 2.79 3.27 2ntsA1 ASN 98 HD21 0.18 -0.00 -0.03 -0.04 7.03 7.13 2ntsA1 ASN 98 HD22 0.41 -0.03 -0.00 -0.04 7.74 8.07 2ntsA1 ILE 99 H -0.43 0.62 0.34 -0.55 8.25 8.23 2ntsA1 ILE 99 HA 0.13 0.32 1.31 -0.75 4.18 5.18 2ntsA1 ILE 99 HB -0.08 -0.07 -0.25 -0.04 1.89 1.45 2ntsA1 ILE 99 HG12 -0.12 0.02 -0.43 -0.04 1.49 0.92 2ntsA1 ILE 99 HG13 -0.03 -0.06 -0.23 -0.04 1.21 0.85 2ntsA1 ILE 99 HG23 -0.20 0.04 -0.10 -0.04 0.93 0.62 2ntsA1 ILE 99 HD13 -0.21 -0.01 -0.19 -0.04 0.88 0.43 2ntsA1 TRP 100 H 0.36 0.58 0.34 -0.55 7.97 8.71 2ntsA1 TRP 100 HA -0.01 0.34 0.71 -0.75 4.62 4.91 2ntsA1 TRP 100 HB2 0.01 0.00 0.21 -0.04 3.23 3.41 2ntsA1 TRP 100 HB3 0.02 -0.14 -0.16 -0.04 3.23 2.91 2ntsA1 TRP 100 HD1 0.06 0.18 -0.26 -0.04 7.22 7.15 2ntsA1 TRP 100 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 2ntsA1 TRP 100 HE3 0.04 0.24 0.03 -0.04 7.59 7.86 2ntsA1 TRP 100 HZ2 -0.05 0.00 -0.06 -0.04 7.44 7.29 2ntsA1 TRP 100 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.17 2ntsA1 TRP 100 HH2 0.05 -0.00 -0.06 -0.04 7.19 7.14 2ntsA1 ILE 101 H 0.03 0.88 0.19 -0.55 8.25 8.80 2ntsA1 ILE 101 HA -0.02 0.24 1.05 -0.75 4.18 4.69 2ntsA1 ILE 101 HB -0.03 0.04 0.17 -0.04 1.89 2.03 2ntsA1 ILE 101 HG12 -0.71 -0.00 -0.10 -0.04 1.49 0.64 2ntsA1 ILE 101 HG13 -0.26 -0.13 -0.46 -0.04 1.21 0.33 2ntsA1 ILE 101 HG23 -0.11 0.00 -0.07 -0.04 0.93 0.71 2ntsA1 ILE 101 HD13 -0.36 0.02 -0.11 -0.04 0.88 0.39 2ntsA1 ASN 102 H 0.18 0.65 0.39 -0.55 8.53 9.20 2ntsA1 ASN 102 HA 0.13 -0.05 0.45 -0.75 4.76 4.54 2ntsA1 ASN 102 HB2 0.17 0.20 -0.08 -0.04 2.88 3.12 2ntsA1 ASN 102 HB3 0.10 -0.00 0.30 -0.04 2.79 3.15 2ntsA1 ASN 102 HD21 -0.16 0.10 0.03 -0.04 7.03 6.95 2ntsA1 ASN 102 HD22 0.21 0.01 -0.01 -0.04 7.74 7.91 2ntsA1 GLY 103 H 0.18 0.06 -0.41 -0.55 8.43 7.72 2ntsA1 GLY 103 HA2 0.22 -0.03 0.21 -0.51 4.01 3.90 2ntsA1 GLY 103 HA3 0.14 0.16 0.49 -0.51 4.01 4.29 2ntsA1 ASN 104 H 0.14 0.57 -0.50 -0.55 8.53 8.19 2ntsA1 ASN 104 HA 0.11 0.10 0.80 -0.75 4.76 5.02 2ntsA1 ASN 104 HB2 0.07 0.05 0.16 -0.04 2.88 3.11 2ntsA1 ASN 104 HB3 0.04 0.03 0.03 -0.04 2.79 2.84 2ntsA1 ASN 104 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 2ntsA1 ASN 104 HD22 0.07 -0.00 -0.02 -0.04 7.74 7.75 2ntsA1 HIS 105 H 0.00 0.13 0.23 -0.55 8.41 8.22 2ntsA1 HIS 105 HA -0.61 0.42 0.93 -0.75 4.63 4.61 2ntsA1 HIS 105 HB2 -1.24 -0.02 0.02 -0.04 3.26 1.98 2ntsA1 HIS 105 HB3 -0.33 -0.04 0.12 -0.04 3.20 2.91 2ntsA1 HIS 105 HD2 -2.68 -0.02 -0.14 -0.04 6.97 4.09 2ntsA1 HIS 105 HE1 -0.25 -0.04 -0.14 -0.04 7.75 7.28 2ntsA1 LYS 106 H -1.21 0.60 0.43 -0.55 8.42 7.68 2ntsA1 LYS 106 HA -0.34 0.03 0.49 -0.75 4.32 3.75 2ntsA1 LYS 106 HB2 -0.15 -0.01 0.16 -0.04 1.87 1.84 2ntsA1 LYS 106 HB3 -0.17 0.12 -0.14 -0.04 1.79 1.56 2ntsA1 LYS 106 HG2 -0.19 0.01 -0.14 -0.04 1.46 1.11 2ntsA1 LYS 106 HG3 -0.20 -0.03 -0.36 -0.04 1.46 0.82 2ntsA1 LYS 106 HD2 0.03 -0.03 -0.14 -0.04 1.69 1.50 2ntsA1 LYS 106 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 2ntsA1 LYS 106 HE2 0.03 0.03 -0.09 -0.04 2.99 2.92 2ntsA1 LYS 106 HE3 0.08 -0.03 -0.11 -0.04 2.99 2.88 2ntsA1 THR 107 H -0.21 0.16 0.23 -0.55 8.28 7.92 2ntsA1 THR 107 HA -0.26 0.34 1.22 -0.75 4.39 4.93 2ntsA1 THR 107 HB -0.12 0.03 0.07 -0.04 4.32 4.26 2ntsA1 THR 107 HG23 -0.08 -0.01 -0.02 -0.04 1.22 1.07 2ntsA1 ILE 108 H -0.13 0.66 0.44 -0.55 8.25 8.67 2ntsA1 ILE 108 HA -0.06 0.17 0.92 -0.75 4.18 4.45 2ntsA1 ILE 108 HB -0.07 -0.02 0.04 -0.04 1.89 1.80 2ntsA1 ILE 108 HG12 0.04 0.06 -0.13 -0.04 1.49 1.41 2ntsA1 ILE 108 HG13 -0.06 -0.05 -0.59 -0.04 1.21 0.48 2ntsA1 ILE 108 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2ntsA1 ILE 108 HD13 0.20 -0.01 -0.15 -0.04 0.88 0.88 2ntsA1 SER 109 H -0.08 0.29 0.09 -0.55 8.46 8.21 2ntsA1 SER 109 HA -0.13 0.25 0.68 -0.75 4.49 4.54 2ntsA1 SER 109 HB2 -0.09 0.01 -0.16 -0.04 3.95 3.67 2ntsA1 SER 109 HB3 -0.07 -0.02 0.08 -0.04 3.93 3.88 2ntsA1 THR 110 H -0.17 0.38 0.12 -0.55 8.28 8.07 2ntsA1 THR 110 HA -0.09 0.20 0.81 -0.75 4.39 4.55 2ntsA1 THR 110 HB -0.19 0.12 -0.15 -0.04 4.32 4.06 2ntsA1 THR 110 HG23 -0.68 -0.01 -0.10 -0.04 1.22 0.39 2ntsA1 ASN 111 H -0.05 0.24 0.09 -0.55 8.53 8.26 2ntsA1 ASN 111 HA -0.05 0.12 0.38 -0.75 4.76 4.46 2ntsA1 ASN 111 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 2ntsA1 ASN 111 HB3 -0.03 0.03 0.03 -0.04 2.79 2.77 2ntsA1 ASN 111 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 2ntsA1 ASN 111 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2ntsA1 LYS 112 H -0.09 -0.02 -0.58 -0.55 8.42 7.17 2ntsA1 LYS 112 HA 0.03 0.16 0.54 -0.75 4.32 4.30 2ntsA1 LYS 112 HB2 -0.06 -0.01 -0.06 -0.04 1.87 1.70 2ntsA1 LYS 112 HB3 0.13 0.08 0.07 -0.04 1.79 2.03 2ntsA1 LYS 112 HG2 0.04 0.00 -0.11 -0.04 1.46 1.35 2ntsA1 LYS 112 HG3 0.05 -0.07 -0.03 -0.04 1.46 1.37 2ntsA1 LYS 112 HD2 0.24 0.03 -0.01 -0.04 1.69 1.90 2ntsA1 LYS 112 HD3 0.10 0.04 -0.02 -0.04 1.68 1.76 2ntsA1 LYS 112 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2ntsA1 LYS 112 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.04 2ntsA1 VAL 113 H -0.12 0.30 -0.54 -0.55 8.24 7.33 2ntsA1 VAL 113 HA -0.04 0.16 0.65 -0.75 4.13 4.15 2ntsA1 VAL 113 HB -0.20 -0.01 0.16 -0.04 2.12 2.02 2ntsA1 VAL 113 HG13 -0.06 -0.00 -0.01 -0.04 0.97 0.85 2ntsA1 VAL 113 HG23 -0.17 -0.02 -0.34 -0.04 0.95 0.38 2ntsA1 SER 114 H -0.05 0.29 -0.08 -0.55 8.46 8.08 2ntsA1 SER 114 HA -0.04 0.22 0.90 -0.75 4.49 4.81 2ntsA1 SER 114 HB2 -0.04 -0.05 -0.19 -0.04 3.95 3.63 2ntsA1 SER 114 HB3 -0.06 -0.02 -0.17 -0.04 3.93 3.64 2ntsA1 THR 115 H -0.02 0.50 0.27 -0.55 8.28 8.48 2ntsA1 THR 115 HA -0.05 0.13 0.65 -0.75 4.39 4.37 2ntsA1 THR 115 HB -0.01 0.11 -0.26 -0.04 4.32 4.12 2ntsA1 THR 115 HG23 0.07 0.04 -0.10 -0.04 1.22 1.18 2ntsA1 ASN 116 H -0.04 0.20 0.11 -0.55 8.53 8.25 2ntsA1 ASN 116 HA 0.00 0.24 0.75 -0.75 4.76 5.00 2ntsA1 ASN 116 HB2 -0.05 0.12 -0.01 -0.04 2.88 2.89 2ntsA1 ASN 116 HB3 -0.07 -0.02 -0.10 -0.04 2.79 2.56 2ntsA1 ASN 116 HD21 -0.66 -0.01 -0.07 -0.04 7.03 6.25 2ntsA1 ASN 116 HD22 -0.25 0.08 -0.05 -0.04 7.74 7.48 2ntsA1 LYS 117 H 0.04 0.04 -0.11 -0.55 8.42 7.84 2ntsA1 LYS 117 HA 0.30 0.25 0.82 -0.75 4.32 4.94 2ntsA1 LYS 117 HB2 0.08 -0.08 -0.07 -0.04 1.87 1.76 2ntsA1 LYS 117 HB3 0.16 0.17 -0.15 -0.04 1.79 1.92 2ntsA1 LYS 117 HG2 0.26 0.07 -0.05 -0.04 1.46 1.71 2ntsA1 LYS 117 HG3 0.05 -0.14 -0.05 -0.04 1.46 1.28 2ntsA1 LYS 117 HD2 0.03 -0.08 0.00 -0.04 1.69 1.61 2ntsA1 LYS 117 HD3 0.12 0.14 0.03 -0.04 1.68 1.92 2ntsA1 LYS 117 HE2 0.11 0.03 -0.09 -0.04 2.99 2.99 2ntsA1 LYS 117 HE3 0.17 0.01 -0.07 -0.04 2.99 3.06 2ntsA1 LYS 118 H 0.16 0.72 0.24 -0.55 8.42 8.99 2ntsA1 LYS 118 HA -0.04 0.02 0.36 -0.75 4.32 3.90 2ntsA1 LYS 118 HB2 0.20 0.07 0.03 -0.04 1.87 2.13 2ntsA1 LYS 118 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 2ntsA1 LYS 118 HG2 0.03 -0.04 -0.23 -0.04 1.46 1.19 2ntsA1 LYS 118 HG3 0.09 -0.03 -0.62 -0.04 1.46 0.85 2ntsA1 LYS 118 HD2 0.10 -0.01 -0.11 -0.04 1.69 1.63 2ntsA1 LYS 118 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.63 2ntsA1 LYS 118 HE2 0.05 -0.06 -0.09 -0.04 2.99 2.84 2ntsA1 LYS 118 HE3 0.05 0.25 -0.13 -0.04 2.99 3.12 2ntsA1 PHE 119 H 0.22 0.23 -0.13 -0.55 8.34 8.10 2ntsA1 PHE 119 HA 0.04 0.27 0.85 -0.75 4.62 5.03 2ntsA1 PHE 119 HB2 0.06 -0.02 0.10 -0.04 3.15 3.25 2ntsA1 PHE 119 HB3 0.04 0.01 -0.07 -0.04 3.06 3.01 2ntsA1 PHE 119 HD2 0.03 -0.03 -0.23 -0.04 7.28 7.01 2ntsA1 PHE 119 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.30 2ntsA1 PHE 119 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 2ntsA1 VAL 120 H 0.05 0.42 0.17 -0.55 8.24 8.32 2ntsA1 VAL 120 HA 0.08 0.16 0.83 -0.75 4.13 4.45 2ntsA1 VAL 120 HB 0.05 0.00 -0.07 -0.04 2.12 2.06 2ntsA1 VAL 120 HG13 0.04 0.04 -0.21 -0.04 0.97 0.79 2ntsA1 VAL 120 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 2ntsA1 THR 121 H 0.03 0.12 0.12 -0.55 8.28 8.00 2ntsA1 THR 121 HA 0.04 0.32 0.77 -0.75 4.39 4.77 2ntsA1 THR 121 HB 0.03 -0.09 0.15 -0.04 4.32 4.36 2ntsA1 THR 121 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 2ntsA1 ALA 122 H -0.00 0.71 0.21 -0.55 8.40 8.78 2ntsA1 ALA 122 HA 0.00 0.08 0.37 -0.75 4.34 4.04 2ntsA1 ALA 122 HB3 -0.13 0.02 -0.00 -0.04 1.41 1.25 2ntsA1 GLN 123 H -0.02 0.11 -0.11 -0.55 8.47 7.90 2ntsA1 GLN 123 HA -0.56 0.08 0.37 -0.75 4.36 3.50 2ntsA1 GLN 123 HB2 -0.82 0.03 0.16 -0.04 2.15 1.47 2ntsA1 GLN 123 HB3 -0.19 -0.06 0.18 -0.04 2.02 1.91 2ntsA1 GLN 123 HG2 -0.20 0.11 -0.17 -0.04 2.40 2.10 2ntsA1 GLN 123 HG3 -0.73 -0.03 -0.04 -0.04 2.39 1.55 2ntsA1 GLN 123 HE21 0.09 0.36 0.06 -0.04 6.97 7.44 2ntsA1 GLN 123 HE22 -0.05 -0.20 0.16 -0.04 7.69 7.56 2ntsA1 GLU 124 H -0.07 0.06 -0.23 -0.55 8.60 7.82 2ntsA1 GLU 124 HA -0.16 0.08 0.26 -0.75 4.29 3.71 2ntsA1 GLU 124 HB2 -0.18 0.02 0.07 -0.04 2.09 1.95 2ntsA1 GLU 124 HB3 -0.16 0.04 0.08 -0.04 1.99 1.90 2ntsA1 GLU 124 HG2 -0.55 0.05 -0.34 -0.04 2.34 1.46 2ntsA1 GLU 124 HG3 -2.08 0.03 0.01 -0.04 2.34 0.26 2ntsA1 ILE 125 H 0.06 0.31 -0.31 -0.55 8.25 7.76 2ntsA1 ILE 125 HA 0.02 0.09 0.46 -0.75 4.18 3.99 2ntsA1 ILE 125 HB 0.47 0.04 0.05 -0.04 1.89 2.40 2ntsA1 ILE 125 HG12 0.12 0.04 -0.08 -0.04 1.49 1.53 2ntsA1 ILE 125 HG13 0.35 0.01 -0.14 -0.04 1.21 1.39 2ntsA1 ILE 125 HG23 0.18 0.00 -0.21 -0.04 0.93 0.86 2ntsA1 ILE 125 HD13 0.06 0.00 -0.20 -0.04 0.88 0.69 2ntsA1 ASP 126 H 0.34 0.72 -0.02 -0.55 8.40 8.89 2ntsA1 ASP 126 HA 0.27 -0.01 0.34 -0.75 4.63 4.47 2ntsA1 ASP 126 HB2 0.74 -0.02 0.04 -0.04 2.71 3.43 2ntsA1 ASP 126 HB3 0.39 0.06 0.09 -0.04 2.70 3.21 2ntsA1 VAL 127 H 0.07 0.62 -0.25 -0.55 8.24 8.12 2ntsA1 VAL 127 HA 0.37 0.03 0.45 -0.75 4.13 4.22 2ntsA1 VAL 127 HB -0.18 0.30 0.12 -0.04 2.12 2.32 2ntsA1 VAL 127 HG13 -1.13 0.01 -0.13 -0.04 0.97 -0.31 2ntsA1 VAL 127 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.78 2ntsA1 LYS 128 H -0.01 0.46 -0.09 -0.55 8.42 8.23 2ntsA1 LYS 128 HA 0.32 0.06 0.51 -0.75 4.32 4.46 2ntsA1 LYS 128 HB2 0.01 0.01 0.25 -0.04 1.87 2.11 2ntsA1 LYS 128 HB3 0.08 0.21 0.23 -0.04 1.79 2.26 2ntsA1 LYS 128 HG2 0.16 -0.02 0.10 -0.04 1.46 1.67 2ntsA1 LYS 128 HG3 -0.12 0.05 0.14 -0.04 1.46 1.49 2ntsA1 LYS 128 HD2 -0.23 -0.02 -0.03 -0.04 1.69 1.36 2ntsA1 LYS 128 HD3 -0.06 -0.14 0.04 -0.04 1.68 1.48 2ntsA1 LYS 128 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2ntsA1 LYS 128 HE3 -0.63 -0.05 0.02 -0.04 2.99 2.29 2ntsA1 LEU 129 H 0.11 0.56 -0.20 -0.55 8.37 8.29 2ntsA1 LEU 129 HA 0.10 -0.02 0.32 -0.75 4.35 4.00 2ntsA1 LEU 129 HB2 0.07 0.21 0.11 -0.04 1.64 1.98 2ntsA1 LEU 129 HB3 0.10 0.11 0.12 -0.04 1.64 1.93 2ntsA1 LEU 129 HG -0.02 -0.00 -0.07 -0.04 1.64 1.50 2ntsA1 LEU 129 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 2ntsA1 LEU 129 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.79 2ntsA1 ARG 130 H 0.17 0.61 -0.05 -0.55 8.46 8.64 2ntsA1 ARG 130 HA -0.03 -0.07 0.33 -0.75 4.34 3.82 2ntsA1 ARG 130 HB2 0.27 0.14 0.04 -0.04 1.90 2.31 2ntsA1 ARG 130 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 2ntsA1 ARG 130 HG2 -0.02 -0.13 -0.00 -0.04 1.67 1.47 2ntsA1 ARG 130 HG3 0.14 0.40 0.10 -0.04 1.67 2.27 2ntsA1 ARG 130 HD2 -0.94 0.03 -0.06 -0.04 3.22 2.21 2ntsA1 ARG 130 HD3 -0.24 0.03 -0.03 -0.04 3.22 2.94 2ntsA1 LYS 131 H 0.31 0.46 -0.32 -0.55 8.42 8.31 2ntsA1 LYS 131 HA 0.20 0.03 0.40 -0.75 4.32 4.20 2ntsA1 LYS 131 HB2 0.50 0.24 0.23 -0.04 1.87 2.79 2ntsA1 LYS 131 HB3 0.33 0.10 0.21 -0.04 1.79 2.39 2ntsA1 LYS 131 HG2 0.12 -0.10 -0.07 -0.04 1.46 1.37 2ntsA1 LYS 131 HG3 0.10 0.03 0.17 -0.04 1.46 1.71 2ntsA1 LYS 131 HD2 -0.10 0.07 0.07 -0.04 1.69 1.69 2ntsA1 LYS 131 HD3 0.18 -0.05 0.04 -0.04 1.68 1.80 2ntsA1 LYS 131 HE2 -0.15 0.10 -0.03 -0.04 2.99 2.88 2ntsA1 LYS 131 HE3 -0.20 -0.08 -0.02 -0.04 2.99 2.64 2ntsA1 TYR 132 H 0.26 0.62 -0.12 -0.55 8.29 8.50 2ntsA1 TYR 132 HA 0.02 0.00 0.43 -0.75 4.56 4.26 2ntsA1 TYR 132 HB2 0.04 0.06 0.02 -0.04 3.06 3.14 2ntsA1 TYR 132 HB3 0.03 0.17 0.17 -0.04 2.98 3.31 2ntsA1 TYR 132 HD2 0.01 0.04 -0.10 -0.04 7.15 7.05 2ntsA1 TYR 132 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 2ntsA1 LEU 133 H 0.11 0.80 0.00 -0.55 8.37 8.73 2ntsA1 LEU 133 HA -0.05 -0.02 0.33 -0.75 4.35 3.86 2ntsA1 LEU 133 HB2 -0.14 0.12 0.04 -0.04 1.64 1.62 2ntsA1 LEU 133 HB3 -0.17 -0.09 -0.06 -0.04 1.64 1.28 2ntsA1 LEU 133 HG 0.08 0.19 -0.10 -0.04 1.64 1.77 2ntsA1 LEU 133 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 2ntsA1 LEU 133 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 2ntsA1 GLN 134 H -0.08 0.62 -0.40 -0.55 8.47 8.06 2ntsA1 GLN 134 HA -0.15 -0.28 0.51 -0.75 4.36 3.69 2ntsA1 GLN 134 HB2 -0.09 -0.03 0.03 -0.04 2.15 2.01 2ntsA1 GLN 134 HB3 0.02 0.26 0.15 -0.04 2.02 2.41 2ntsA1 GLN 134 HG2 0.13 0.11 -0.08 -0.04 2.40 2.51 2ntsA1 GLN 134 HG3 0.04 0.03 -0.34 -0.04 2.39 2.08 2ntsA1 GLN 134 HE21 0.22 0.49 -0.35 -0.04 6.97 7.29 2ntsA1 GLN 134 HE22 0.17 0.08 -0.25 -0.04 7.69 7.66 2ntsA1 GLU 135 H -0.10 0.50 -0.10 -0.55 8.60 8.36 2ntsA1 GLU 135 HA -0.06 0.07 0.46 -0.75 4.29 4.01 2ntsA1 GLU 135 HB2 -0.15 0.11 0.22 -0.04 2.09 2.23 2ntsA1 GLU 135 HB3 -0.11 -0.09 0.02 -0.04 1.99 1.77 2ntsA1 GLU 135 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2ntsA1 GLU 135 HG3 0.00 0.09 0.09 -0.04 2.34 2.48 2ntsA1 GLU 136 H -0.40 0.42 -0.19 -0.55 8.60 7.88 2ntsA1 GLU 136 HA -0.37 0.10 0.64 -0.75 4.29 3.90 2ntsA1 GLU 136 HB2 -0.92 0.01 0.02 -0.04 2.09 1.16 2ntsA1 GLU 136 HB3 -1.03 -0.05 -0.05 -0.04 1.99 0.82 2ntsA1 GLU 136 HG2 -0.92 0.15 -0.02 -0.04 2.34 1.50 2ntsA1 GLU 136 HG3 -1.02 -0.06 -0.07 -0.04 2.34 1.15 2ntsA1 TYR 137 H -0.23 0.53 -0.03 -0.55 8.29 8.01 2ntsA1 TYR 137 HA 0.03 0.16 0.95 -0.75 4.56 4.94 2ntsA1 TYR 137 HB2 -0.40 0.07 0.05 -0.04 3.06 2.74 2ntsA1 TYR 137 HB3 -0.48 -0.04 0.08 -0.04 2.98 2.51 2ntsA1 TYR 137 HD2 -0.18 0.02 -0.01 -0.04 7.15 6.94 2ntsA1 TYR 137 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.69 2ntsA1 ASN 138 H -0.05 0.35 -0.15 -0.55 8.53 8.13 2ntsA1 ASN 138 HA 0.03 0.17 0.35 -0.75 4.76 4.56 2ntsA1 ASN 138 HB2 0.06 0.26 -0.16 -0.04 2.88 3.00 2ntsA1 ASN 138 HB3 0.12 0.17 -0.07 -0.04 2.79 2.97 2ntsA1 ASN 138 HD21 0.13 -0.06 0.13 -0.04 7.03 7.19 2ntsA1 ASN 138 HD22 0.05 0.13 0.03 -0.04 7.74 7.90 2ntsA1 ILE 139 H -0.12 0.17 -0.28 -0.55 8.25 7.47 2ntsA1 ILE 139 HA 0.21 0.05 0.18 -0.75 4.18 3.86 2ntsA1 ILE 139 HB -0.22 -0.01 -0.12 -0.04 1.89 1.51 2ntsA1 ILE 139 HG12 -0.46 -0.02 -0.33 -0.04 1.49 0.65 2ntsA1 ILE 139 HG13 -1.22 0.06 -0.26 -0.04 1.21 -0.25 2ntsA1 ILE 139 HG23 -0.52 0.00 -0.13 -0.04 0.93 0.24 2ntsA1 ILE 139 HD13 -0.81 0.01 -0.16 -0.04 0.88 -0.13 2ntsA1 TYR 140 H -0.03 0.05 -0.39 -0.55 8.29 7.37 2ntsA1 TYR 140 HA -0.25 0.15 0.82 -0.75 4.56 4.52 2ntsA1 TYR 140 HB2 0.04 0.06 -0.05 -0.04 3.06 3.06 2ntsA1 TYR 140 HB3 0.07 0.00 0.10 -0.04 2.98 3.11 2ntsA1 TYR 140 HD2 -0.38 0.08 -0.16 -0.04 7.15 6.65 2ntsA1 TYR 140 HE2 -0.67 0.02 -0.14 -0.04 6.85 6.03 2ntsA1 GLY 141 H 0.19 0.26 -0.36 -0.55 8.43 7.98 2ntsA1 GLY 141 HA2 0.19 0.03 0.34 -0.51 4.01 4.07 2ntsA1 GLY 141 HA3 0.35 0.43 0.32 -0.51 4.01 4.60 2ntsA1 HIS 142 H -0.04 0.19 0.18 -0.55 8.41 8.20 2ntsA1 HIS 142 HA 0.15 -0.05 0.36 -0.75 4.63 4.35 2ntsA1 HIS 142 HB2 0.16 0.19 -0.16 -0.04 3.26 3.41 2ntsA1 HIS 142 HB3 0.11 -0.05 0.18 -0.04 3.20 3.40 2ntsA1 HIS 142 HD2 0.24 0.21 -0.08 -0.04 6.97 7.29 2ntsA1 HIS 142 HE1 -0.09 -0.04 0.02 -0.04 7.75 7.60 2ntsA1 ASN 143 H 0.12 0.08 -0.20 -0.55 8.53 7.98 2ntsA1 ASN 143 HA 0.11 0.21 0.41 -0.75 4.76 4.74 2ntsA1 ASN 143 HB2 0.04 0.01 0.03 -0.04 2.88 2.92 2ntsA1 ASN 143 HB3 0.07 -0.02 -0.04 -0.04 2.79 2.76 2ntsA1 ASN 143 HD21 0.01 0.30 -0.11 -0.04 7.03 7.19 2ntsA1 ASN 143 HD22 -0.01 0.32 0.07 -0.04 7.74 8.08 2ntsA1 GLY 144 H 0.10 0.00 -0.43 -0.55 8.43 7.55 2ntsA1 GLY 144 HA2 0.07 -0.01 0.25 -0.51 4.01 3.81 2ntsA1 GLY 144 HA3 0.05 0.17 0.50 -0.51 4.01 4.22 2ntsA1 THR 145 H 0.04 0.10 -0.24 -0.55 8.28 7.64 2ntsA1 THR 145 HA 0.02 0.23 0.81 -0.75 4.39 4.69 2ntsA1 THR 145 HB 0.00 -0.19 0.21 -0.04 4.32 4.30 2ntsA1 THR 145 HG23 0.01 0.06 -0.18 -0.04 1.22 1.07 2ntsA1 LYS 146 H 0.01 0.13 0.16 -0.55 8.42 8.16 2ntsA1 LYS 146 HA 0.03 0.21 0.73 -0.75 4.32 4.54 2ntsA1 LYS 146 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 2ntsA1 LYS 146 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 2ntsA1 LYS 146 HG2 0.02 0.07 -0.11 -0.04 1.46 1.40 2ntsA1 LYS 146 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.40 2ntsA1 LYS 146 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2ntsA1 LYS 146 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2ntsA1 LYS 146 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 2ntsA1 LYS 146 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2ntsA1 LYS 147 H -0.01 0.01 -0.03 -0.55 8.42 7.84 2ntsA1 LYS 147 HA -0.03 -0.04 0.46 -0.75 4.32 3.96 2ntsA1 LYS 147 HB2 -0.05 0.01 0.14 -0.04 1.87 1.93 2ntsA1 LYS 147 HB3 -0.10 0.22 0.05 -0.04 1.79 1.91 2ntsA1 LYS 147 HG2 -0.08 -0.00 0.09 -0.04 1.46 1.43 2ntsA1 LYS 147 HG3 -0.04 -0.14 0.08 -0.04 1.46 1.32 2ntsA1 LYS 147 HD2 -0.05 -0.07 0.04 -0.04 1.69 1.58 2ntsA1 LYS 147 HD3 -0.10 0.29 0.05 -0.04 1.68 1.89 2ntsA1 LYS 147 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.86 2ntsA1 LYS 147 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2ntsA1 GLY 148 H 0.02 0.07 0.23 -0.55 8.43 8.21 2ntsA1 GLY 148 HA2 0.35 -0.02 0.36 -0.51 4.01 4.19 2ntsA1 GLY 148 HA3 0.17 0.13 0.22 -0.51 4.01 4.02 2ntsA1 GLU 149 H 0.02 0.50 -0.23 -0.55 8.60 8.34 2ntsA1 GLU 149 HA -0.04 0.14 0.38 -0.75 4.29 4.02 2ntsA1 GLU 149 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 2ntsA1 GLU 149 HB3 0.04 0.12 0.07 -0.04 1.99 2.17 2ntsA1 GLU 149 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 2ntsA1 GLU 149 HG3 -0.03 -0.03 -0.31 -0.04 2.34 1.93 2ntsA1 GLU 150 H -0.10 0.05 -0.22 -0.55 8.60 7.78 2ntsA1 GLU 150 HA -0.14 0.10 0.40 -0.75 4.29 3.89 2ntsA1 GLU 150 HB2 -0.25 0.03 0.09 -0.04 2.09 1.92 2ntsA1 GLU 150 HB3 -0.16 -0.01 0.08 -0.04 1.99 1.86 2ntsA1 GLU 150 HG2 -0.90 0.07 -0.17 -0.04 2.34 1.31 2ntsA1 GLU 150 HG3 -0.36 0.02 -0.03 -0.04 2.34 1.93 2ntsA1 TYR 151 H -0.03 0.36 -0.51 -0.55 8.29 7.56 2ntsA1 TYR 151 HA -0.17 0.10 0.61 -0.75 4.56 4.35 2ntsA1 TYR 151 HB2 -0.10 0.20 0.08 -0.04 3.06 3.21 2ntsA1 TYR 151 HB3 -0.50 -0.05 0.11 -0.04 2.98 2.51 2ntsA1 TYR 151 HD2 0.03 0.12 0.05 -0.04 7.15 7.31 2ntsA1 TYR 151 HE2 0.21 0.01 -0.00 -0.04 6.85 7.02 2ntsA1 GLY 152 H -0.26 0.36 -0.30 -0.55 8.43 7.69 2ntsA1 GLY 152 HA2 -0.34 0.05 0.24 -0.51 4.01 3.45 2ntsA1 GLY 152 HA3 -0.28 0.08 0.57 -0.51 4.01 3.87 2ntsA1 HIS 153 H -0.23 0.11 -0.00 -0.55 8.41 7.75 2ntsA1 HIS 153 HA -0.30 0.13 0.32 -0.75 4.63 4.03 2ntsA1 HIS 153 HB2 -0.78 -0.02 0.00 -0.04 3.26 2.42 2ntsA1 HIS 153 HB3 -1.84 0.01 0.04 -0.04 3.20 1.36 2ntsA1 HIS 153 HD2 -0.35 0.32 0.04 -0.04 6.97 6.94 2ntsA1 HIS 153 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 2ntsA1 LYS 154 H -0.26 0.14 -0.07 -0.55 8.42 7.67 2ntsA1 LYS 154 HA -0.02 0.11 0.46 -0.75 4.32 4.11 2ntsA1 LYS 154 HB2 -0.11 -0.04 0.03 -0.04 1.87 1.72 2ntsA1 LYS 154 HB3 -0.20 -0.02 0.08 -0.04 1.79 1.60 2ntsA1 LYS 154 HG2 -0.88 0.04 -0.06 -0.04 1.46 0.52 2ntsA1 LYS 154 HG3 -1.47 -0.05 -0.08 -0.04 1.46 -0.18 2ntsA1 LYS 154 HD2 -0.36 -0.05 0.05 -0.04 1.69 1.29 2ntsA1 LYS 154 HD3 -0.39 -0.08 -0.04 -0.04 1.68 1.12 2ntsA1 LYS 154 HE2 -0.39 0.40 0.17 -0.04 2.99 3.13 2ntsA1 LYS 154 HE3 -0.68 -0.02 0.07 -0.04 2.99 2.31 2ntsA1 SER 155 H 0.02 0.56 -0.11 -0.55 8.46 8.39 2ntsA1 SER 155 HA 0.30 0.12 0.52 -0.75 4.49 4.68 2ntsA1 SER 155 HB2 0.30 -0.02 0.08 -0.04 3.95 4.27 2ntsA1 SER 155 HB3 0.28 0.03 -0.16 -0.04 3.93 4.04 2ntsA1 LYS 156 H 0.15 0.17 0.18 -0.55 8.42 8.36 2ntsA1 LYS 156 HA 0.09 0.14 0.42 -0.75 4.32 4.22 2ntsA1 LYS 156 HB2 -0.07 0.00 0.15 -0.04 1.87 1.91 2ntsA1 LYS 156 HB3 0.00 0.02 0.17 -0.04 1.79 1.93 2ntsA1 LYS 156 HG2 -0.01 -0.06 0.11 -0.04 1.46 1.46 2ntsA1 LYS 156 HG3 -0.57 0.05 -0.23 -0.04 1.46 0.68 2ntsA1 LYS 156 HD2 -0.16 -0.03 0.03 -0.04 1.69 1.49 2ntsA1 LYS 156 HD3 -0.05 0.02 0.06 -0.04 1.68 1.66 2ntsA1 LYS 156 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 2ntsA1 LYS 156 HE3 -0.56 -0.01 -0.04 -0.04 2.99 2.34 2ntsA1 PHE 157 H 0.41 0.01 -0.44 -0.55 8.34 7.77 2ntsA1 PHE 157 HA 0.21 0.12 0.56 -0.75 4.62 4.76 2ntsA1 PHE 157 HB2 0.28 -0.03 -0.15 -0.04 3.15 3.21 2ntsA1 PHE 157 HB3 0.31 0.26 -0.18 -0.04 3.06 3.41 2ntsA1 PHE 157 HD2 0.20 0.06 0.06 -0.04 7.28 7.56 2ntsA1 PHE 157 HE2 0.11 0.01 0.03 -0.04 7.38 7.49 2ntsA1 PHE 157 HZ 0.13 0.01 -0.08 -0.04 7.32 7.34 2ntsA1 TYR 158 H 0.33 0.48 -0.54 -0.55 8.29 8.01 2ntsA1 TYR 158 HA 0.18 0.28 0.30 -0.75 4.56 4.57 2ntsA1 TYR 158 HB2 0.22 -0.02 -0.24 -0.04 3.06 2.99 2ntsA1 TYR 158 HB3 0.16 0.07 0.31 -0.04 2.98 3.48 2ntsA1 TYR 158 HD2 -0.11 0.01 0.10 -0.04 7.15 7.11 2ntsA1 TYR 158 HE2 -0.25 -0.03 0.02 -0.04 6.85 6.54 2ntsA1 SER 159 H 0.16 0.03 -0.11 -0.55 8.46 8.00 2ntsA1 SER 159 HA -0.04 0.30 0.71 -0.75 4.49 4.71 2ntsA1 SER 159 HB2 0.18 0.19 0.12 -0.04 3.95 4.41 2ntsA1 SER 159 HB3 0.24 0.04 -0.43 -0.04 3.93 3.74 2ntsA1 GLY 160 H -0.05 0.29 -0.00 -0.55 8.43 8.12 2ntsA1 GLY 160 HA2 -0.41 -0.02 0.53 -0.51 4.01 3.60 2ntsA1 GLY 160 HA3 -0.48 0.17 0.16 -0.51 4.01 3.35 2ntsA1 PHE 161 H 0.11 0.21 -0.33 -0.55 8.34 7.78 2ntsA1 PHE 161 HA 0.06 0.17 0.72 -0.75 4.62 4.81 2ntsA1 PHE 161 HB2 0.11 0.06 -0.01 -0.04 3.15 3.27 2ntsA1 PHE 161 HB3 0.04 -0.02 0.06 -0.04 3.06 3.10 2ntsA1 PHE 161 HD2 -0.06 -0.05 -0.26 -0.04 7.28 6.86 2ntsA1 PHE 161 HE2 -0.35 0.08 -0.05 -0.04 7.38 7.02 2ntsA1 PHE 161 HZ -1.44 -0.01 -0.05 -0.04 7.32 5.78 2ntsA1 ASN 162 H -0.12 0.44 0.45 -0.55 8.53 8.76 2ntsA1 ASN 162 HA -1.14 0.16 0.51 -0.75 4.76 3.54 2ntsA1 ASN 162 HB2 -0.10 -0.00 0.23 -0.04 2.88 2.96 2ntsA1 ASN 162 HB3 0.05 0.01 -0.06 -0.04 2.79 2.75 2ntsA1 ASN 162 HD21 -0.58 0.62 0.15 -0.04 7.03 7.18 2ntsA1 ASN 162 HD22 -0.10 -0.10 0.05 -0.04 7.74 7.55 2ntsA1 ILE 163 H -0.28 0.36 0.36 -0.55 8.25 8.13 2ntsA1 ILE 163 HA -0.03 0.17 0.82 -0.75 4.18 4.38 2ntsA1 ILE 163 HB -0.00 -0.11 -0.10 -0.04 1.89 1.64 2ntsA1 ILE 163 HG12 -0.07 0.09 -0.10 -0.04 1.49 1.37 2ntsA1 ILE 163 HG13 -0.16 -0.10 -0.53 -0.04 1.21 0.39 2ntsA1 ILE 163 HG23 0.02 0.01 -0.09 -0.04 0.93 0.84 2ntsA1 ILE 163 HD13 -0.09 -0.01 -0.28 -0.04 0.88 0.46 2ntsA1 GLY 164 H 0.23 0.21 0.17 -0.55 8.43 8.50 2ntsA1 GLY 164 HA2 0.14 0.34 0.66 -0.51 4.01 4.64 2ntsA1 GLY 164 HA3 0.32 0.05 0.43 -0.51 4.01 4.31 2ntsA1 LYS 165 H 0.06 0.56 0.42 -0.55 8.42 8.90 2ntsA1 LYS 165 HA 0.07 0.21 1.04 -0.75 4.32 4.89 2ntsA1 LYS 165 HB2 0.03 -0.06 -0.19 -0.04 1.87 1.60 2ntsA1 LYS 165 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 2ntsA1 LYS 165 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 2ntsA1 LYS 165 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 2ntsA1 LYS 165 HD2 -0.03 0.01 -0.14 -0.04 1.69 1.50 2ntsA1 LYS 165 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.53 2ntsA1 LYS 165 HE2 -0.01 -0.06 -0.10 -0.04 2.99 2.78 2ntsA1 LYS 165 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.80 2ntsA1 VAL 166 H 0.07 0.60 0.36 -0.55 8.24 8.72 2ntsA1 VAL 166 HA -0.01 0.23 1.05 -0.75 4.13 4.64 2ntsA1 VAL 166 HB 0.05 0.01 0.02 -0.04 2.12 2.16 2ntsA1 VAL 166 HG13 0.27 0.01 0.10 -0.04 0.97 1.30 2ntsA1 VAL 166 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.67 2ntsA1 THR 167 H -0.07 0.90 0.35 -0.55 8.28 8.92 2ntsA1 THR 167 HA -0.10 0.19 1.16 -0.75 4.39 4.88 2ntsA1 THR 167 HB -0.04 0.03 0.16 -0.04 4.32 4.42 2ntsA1 THR 167 HG23 -0.12 -0.01 -0.27 -0.04 1.22 0.78 2ntsA1 PHE 168 H -0.26 0.68 0.38 -0.55 8.34 8.59 2ntsA1 PHE 168 HA -0.13 0.15 0.75 -0.75 4.62 4.64 2ntsA1 PHE 168 HB2 -2.07 0.02 0.24 -0.04 3.15 1.30 2ntsA1 PHE 168 HB3 -0.70 -0.02 0.00 -0.04 3.06 2.31 2ntsA1 PHE 168 HD2 -0.43 0.05 -0.10 -0.04 7.28 6.76 2ntsA1 PHE 168 HE2 0.11 -0.01 -0.11 -0.04 7.38 7.33 2ntsA1 PHE 168 HZ 0.20 0.02 -0.01 -0.04 7.32 7.49 2ntsA1 HIS 169 H -0.08 0.69 0.35 -0.55 8.41 8.83 2ntsA1 HIS 169 HA -0.10 0.24 0.96 -0.75 4.63 4.98 2ntsA1 HIS 169 HB2 -0.38 -0.05 -0.03 -0.04 3.26 2.77 2ntsA1 HIS 169 HB3 -1.09 -0.06 0.16 -0.04 3.20 2.17 2ntsA1 HIS 169 HD2 0.02 0.24 -0.38 -0.04 6.97 6.80 2ntsA1 HIS 169 HE1 0.09 -0.03 -0.06 -0.04 7.75 7.71 2ntsA1 LEU 170 H 0.09 0.43 0.16 -0.55 8.37 8.51 2ntsA1 LEU 170 HA 0.23 0.21 0.70 -0.75 4.35 4.74 2ntsA1 LEU 170 HB2 0.12 -0.13 0.06 -0.04 1.64 1.64 2ntsA1 LEU 170 HB3 0.14 -0.03 0.17 -0.04 1.64 1.88 2ntsA1 LEU 170 HG 0.16 0.14 -0.08 -0.04 1.64 1.82 2ntsA1 LEU 170 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 2ntsA1 LEU 170 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.90 2ntsA1 ASN 171 H 0.15 0.56 0.34 -0.55 8.53 9.04 2ntsA1 ASN 171 HA 0.13 0.11 0.38 -0.75 4.76 4.62 2ntsA1 ASN 171 HB2 0.09 -0.05 0.20 -0.04 2.88 3.08 2ntsA1 ASN 171 HB3 0.07 0.00 0.03 -0.04 2.79 2.85 2ntsA1 ASN 171 HD21 0.05 0.09 0.07 -0.04 7.03 7.20 2ntsA1 ASN 171 HD22 0.05 -0.03 0.05 -0.04 7.74 7.77 2ntsA1 ASN 172 H 0.10 0.04 -0.19 -0.55 8.53 7.93 2ntsA1 ASN 172 HA 0.07 0.17 0.51 -0.75 4.76 4.75 2ntsA1 ASN 172 HB2 0.05 0.04 0.17 -0.04 2.88 3.11 2ntsA1 ASN 172 HB3 0.06 0.01 0.10 -0.04 2.79 2.91 2ntsA1 ASN 172 HD21 0.08 0.00 0.03 -0.04 7.03 7.10 2ntsA1 ASN 172 HD22 0.07 0.02 0.06 -0.04 7.74 7.85 2ntsA1 ASN 173 H 0.14 0.45 -0.73 -0.55 8.53 7.84 2ntsA1 ASN 173 HA 0.13 0.09 0.25 -0.75 4.76 4.47 2ntsA1 ASP 174 H 0.05 -0.09 -0.45 -0.55 8.40 7.36 2ntsA1 ASP 174 HA -0.00 0.12 0.54 -0.75 4.63 4.54 2ntsA1 ASP 174 HB2 0.07 -0.11 0.02 -0.04 2.71 2.65 2ntsA1 ASP 174 HB3 0.08 0.01 -0.01 -0.04 2.70 2.74 2ntsA1 THR 175 H 0.02 0.23 0.23 -0.55 8.28 8.21 2ntsA1 THR 175 HA -0.06 0.36 0.84 -0.75 4.39 4.78 2ntsA1 THR 175 HB -0.14 -0.05 -0.02 -0.04 4.32 4.07 2ntsA1 THR 175 HG23 -0.36 0.02 -0.31 -0.04 1.22 0.54 2ntsA1 PHE 176 H -0.28 0.44 0.34 -0.55 8.34 8.29 2ntsA1 PHE 176 HA -0.09 0.11 0.68 -0.75 4.62 4.58 2ntsA1 PHE 176 HB2 -0.16 0.02 0.13 -0.04 3.15 3.11 2ntsA1 PHE 176 HB3 -0.09 0.07 -0.02 -0.04 3.06 2.98 2ntsA1 PHE 176 HD2 -0.31 0.03 -0.18 -0.04 7.28 6.78 2ntsA1 PHE 176 HE2 -0.50 -0.01 -0.09 -0.04 7.38 6.74 2ntsA1 PHE 176 HZ -0.60 -0.02 -0.14 -0.04 7.32 6.52 2ntsA1 SER 177 H -0.01 0.20 0.22 -0.55 8.46 8.33 2ntsA1 SER 177 HA -0.18 0.30 1.23 -0.75 4.49 5.08 2ntsA1 SER 177 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.82 2ntsA1 SER 177 HB3 -0.02 0.05 0.04 -0.04 3.93 3.95 2ntsA1 TYR 178 H 0.06 0.56 0.41 -0.55 8.29 8.77 2ntsA1 TYR 178 HA 0.03 0.14 0.87 -0.75 4.56 4.84 2ntsA1 TYR 178 HB2 0.16 -0.02 0.04 -0.04 3.06 3.20 2ntsA1 TYR 178 HB3 0.07 0.06 0.03 -0.04 2.98 3.11 2ntsA1 TYR 178 HD2 0.21 0.03 0.03 -0.04 7.15 7.38 2ntsA1 TYR 178 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.82 2ntsA1 ASP 179 H 0.11 0.16 0.18 -0.55 8.40 8.31 2ntsA1 ASP 179 HA 0.11 0.23 0.82 -0.75 4.63 5.04 2ntsA1 ASP 179 HB2 0.06 0.05 0.13 -0.04 2.71 2.91 2ntsA1 ASP 179 HB3 0.09 -0.03 0.22 -0.04 2.70 2.94 2ntsA1 LEU 180 H 0.09 0.53 0.07 -0.55 8.37 8.51 2ntsA1 LEU 180 HA -0.11 0.12 0.31 -0.75 4.35 3.92 2ntsA1 LEU 180 HB2 -0.18 -0.04 -0.14 -0.04 1.64 1.24 2ntsA1 LEU 180 HB3 -0.53 0.05 -0.07 -0.04 1.64 1.06 2ntsA1 LEU 180 HG 0.00 -0.06 -0.34 -0.04 1.64 1.20 2ntsA1 LEU 180 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.66 2ntsA1 LEU 180 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.65 2ntsA1 PHE 181 H 0.24 0.02 -0.35 -0.55 8.34 7.69 2ntsA1 PHE 181 HA 0.07 0.30 0.78 -0.75 4.62 5.02 2ntsA1 PHE 181 HB2 0.13 -0.02 -0.05 -0.04 3.15 3.17 2ntsA1 PHE 181 HB3 0.25 0.02 0.09 -0.04 3.06 3.38 2ntsA1 PHE 181 HD2 -0.12 -0.05 -0.23 -0.04 7.28 6.84 2ntsA1 PHE 181 HE2 -0.11 0.22 -0.35 -0.04 7.38 7.11 2ntsA1 PHE 181 HZ -0.08 -0.02 -0.22 -0.04 7.32 6.96 2ntsA1 TYR 182 H 0.18 0.29 -0.25 -0.55 8.29 7.96 2ntsA1 TYR 182 HA 0.07 0.05 0.56 -0.75 4.56 4.49 2ntsA1 TYR 182 HB2 0.05 -0.05 0.12 -0.04 3.06 3.14 2ntsA1 TYR 182 HB3 0.00 0.15 0.16 -0.04 2.98 3.25 2ntsA1 TYR 182 HD2 0.03 0.10 0.03 -0.04 7.15 7.26 2ntsA1 TYR 182 HE2 0.01 0.09 -0.00 -0.04 6.85 6.91 2ntsA1 THR 183 H -0.31 0.19 0.15 -0.55 8.28 7.76 2ntsA1 THR 183 HA -0.41 0.25 0.85 -0.75 4.39 4.34 2ntsA1 THR 183 HB -0.07 -0.14 0.17 -0.04 4.32 4.24 2ntsA1 THR 183 HG23 -0.09 0.05 -0.33 -0.04 1.22 0.81 2ntsA1 GLY 184 H -1.92 0.09 -0.06 -0.55 8.43 6.00 2ntsA1 GLY 184 HA2 -0.43 0.11 0.23 -0.51 4.01 3.42 2ntsA1 GLY 184 HA3 -0.18 -0.05 0.36 -0.51 4.01 3.63 2ntsA1 ASP 185 H -0.03 0.07 0.18 -0.55 8.40 8.07 2ntsA1 ASP 185 HA 0.00 0.21 0.65 -0.75 4.63 4.73 2ntsA1 ASP 185 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 2ntsA1 ASP 185 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 2ntsA1 ASP 186 H -0.04 -0.08 0.12 -0.55 8.40 7.86 2ntsA1 ASP 186 HA -0.02 0.34 0.94 -0.75 4.63 5.14 2ntsA1 ASP 186 HB2 -0.03 0.07 0.15 -0.04 2.71 2.86 2ntsA1 ASP 186 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.70 2ntsA1 GLY 187 H -0.02 0.19 -0.14 -0.55 8.43 7.92 2ntsA1 GLY 187 HA2 0.08 0.30 0.38 -0.51 4.01 4.26 2ntsA1 GLY 187 HA3 0.03 -0.08 0.38 -0.51 4.01 3.82 2ntsA1 LEU 188 H -0.08 -0.08 -0.24 -0.55 8.37 7.42 2ntsA1 LEU 188 HA -0.19 0.35 0.85 -0.75 4.35 4.61 2ntsA1 LEU 188 HB2 -0.18 -0.14 0.01 -0.04 1.64 1.30 2ntsA1 LEU 188 HB3 -0.25 -0.03 0.02 -0.04 1.64 1.33 2ntsA1 LEU 188 HG -0.06 0.14 -0.20 -0.04 1.64 1.47 2ntsA1 LEU 188 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.80 2ntsA1 LEU 188 HD23 -0.07 0.04 -0.01 -0.04 0.89 0.81 2ntsA1 PRO 189 HA -2.35 0.06 0.30 -0.51 4.44 1.95 2ntsA1 PRO 189 HB2 -0.85 0.01 -0.01 -0.04 2.28 1.39 2ntsA1 PRO 189 HB3 -0.87 0.12 -0.03 -0.04 2.02 1.19 2ntsA1 PRO 189 HG2 -1.51 0.10 0.07 -0.04 2.03 0.65 2ntsA1 PRO 189 HG3 -1.32 0.12 0.03 -0.04 2.03 0.82 2ntsA1 PRO 189 HD2 -0.46 0.11 0.19 -0.04 3.68 3.48 2ntsA1 PRO 189 HD3 -0.41 0.26 0.23 -0.04 3.65 3.70 2ntsA1 LYS 190 H -0.68 0.16 -0.28 -0.55 8.42 7.07 2ntsA1 LYS 190 HA -0.89 0.10 0.24 -0.75 4.32 3.01 2ntsA1 LYS 190 HB2 -0.31 0.06 0.02 -0.04 1.87 1.60 2ntsA1 LYS 190 HB3 -0.22 -0.04 -0.08 -0.04 1.79 1.41 2ntsA1 LYS 190 HG2 -0.00 -0.00 -0.09 -0.04 1.46 1.32 2ntsA1 LYS 190 HG3 0.05 0.02 -0.02 -0.04 1.46 1.47 2ntsA1 LYS 190 HD2 0.03 0.05 -0.03 -0.04 1.69 1.69 2ntsA1 LYS 190 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.53 2ntsA1 LYS 190 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2ntsA1 LYS 190 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2ntsA1 SER 191 H -0.39 0.27 -0.50 -0.55 8.46 7.29 2ntsA1 SER 191 HA -0.12 0.18 0.70 -0.75 4.49 4.50 2ntsA1 SER 191 HB2 -0.13 0.04 0.17 -0.04 3.95 4.00 2ntsA1 SER 191 HB3 -0.06 -0.12 0.11 -0.04 3.93 3.81 2ntsA1 PHE 192 H -0.35 0.49 -0.01 -0.55 8.34 7.91 2ntsA1 PHE 192 HA -0.01 0.02 0.31 -0.75 4.62 4.19 2ntsA1 PHE 192 HB2 -0.04 0.12 -0.08 -0.04 3.15 3.11 2ntsA1 PHE 192 HB3 -0.31 -0.19 -0.38 -0.04 3.06 2.14 2ntsA1 PHE 192 HD2 -0.03 -0.00 -0.36 -0.04 7.28 6.85 2ntsA1 PHE 192 HE2 -0.02 0.10 -0.26 -0.04 7.38 7.17 2ntsA1 PHE 192 HZ -0.08 0.11 -0.38 -0.04 7.32 6.93 2ntsA1 LEU 193 H -0.28 0.64 -0.19 -0.55 8.37 7.99 2ntsA1 LEU 193 HA 0.11 0.09 0.47 -0.75 4.35 4.27 2ntsA1 LEU 193 HB2 0.13 0.14 -0.04 -0.04 1.64 1.82 2ntsA1 LEU 193 HB3 0.38 -0.06 0.12 -0.04 1.64 2.03 2ntsA1 LEU 193 HG -0.27 -0.07 0.01 -0.04 1.64 1.27 2ntsA1 LEU 193 HD13 0.05 0.03 -0.18 -0.04 0.93 0.79 2ntsA1 LEU 193 HD23 0.34 0.01 -0.08 -0.04 0.89 1.11 2ntsA1 LYS 194 H -0.24 0.42 -0.62 -0.55 8.42 7.42 2ntsA1 LYS 194 HA -1.41 0.03 0.41 -0.75 4.32 2.59 2ntsA1 LYS 194 HB2 -0.40 0.23 0.15 -0.04 1.87 1.81 2ntsA1 LYS 194 HB3 -0.24 0.01 0.04 -0.04 1.79 1.57 2ntsA1 LYS 194 HG2 -0.28 -0.07 0.05 -0.04 1.46 1.13 2ntsA1 LYS 194 HG3 -0.71 -0.04 0.10 -0.04 1.46 0.77 2ntsA1 LYS 194 HD2 -0.13 0.12 0.08 -0.04 1.69 1.71 2ntsA1 LYS 194 HD3 -0.12 -0.02 0.05 -0.04 1.68 1.56 2ntsA1 LYS 194 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 2ntsA1 LYS 194 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2ntsA1 ILE 195 H -0.29 0.34 -0.40 -0.55 8.25 7.36 2ntsA1 ILE 195 HA -0.21 0.06 0.40 -0.75 4.18 3.67 2ntsA1 ILE 195 HB -0.46 -0.03 0.13 -0.04 1.89 1.49 2ntsA1 ILE 195 HG12 -0.63 0.14 0.04 -0.04 1.49 1.00 2ntsA1 ILE 195 HG13 -1.73 -0.02 -0.30 -0.04 1.21 -0.88 2ntsA1 ILE 195 HG23 -0.17 0.02 0.08 -0.04 0.93 0.82 2ntsA1 ILE 195 HD13 -0.65 -0.01 -0.01 -0.04 0.88 0.17 2ntsA1 TYR 196 H -0.20 0.43 -0.56 -0.55 8.29 7.41 2ntsA1 TYR 196 HA -0.05 0.12 0.93 -0.75 4.56 4.80 2ntsA1 TYR 196 HB2 0.10 0.21 0.11 -0.04 3.06 3.44 2ntsA1 TYR 196 HB3 0.06 -0.10 0.20 -0.04 2.98 3.10 2ntsA1 TYR 196 HD2 -0.01 0.04 0.01 -0.04 7.15 7.15 2ntsA1 TYR 196 HE2 -0.08 0.03 -0.08 -0.04 6.85 6.68 2ntsA1 GLU 197 H -0.10 0.60 -0.12 -0.55 8.60 8.43 2ntsA1 GLU 197 HA 0.14 0.13 0.40 -0.75 4.29 4.20 2ntsA1 GLU 197 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 2ntsA1 GLU 197 HB3 -0.17 0.06 0.15 -0.04 1.99 2.00 2ntsA1 GLU 197 HG2 -0.14 0.18 0.07 -0.04 2.34 2.41 2ntsA1 GLU 197 HG3 -0.10 -0.12 -0.23 -0.04 2.34 1.84 2ntsA1 ASP 198 H -0.03 0.19 -0.42 -0.55 8.40 7.60 2ntsA1 ASP 198 HA -0.14 0.01 0.57 -0.75 4.63 4.32 2ntsA1 ASP 198 HB2 -0.11 0.03 0.08 -0.04 2.71 2.68 2ntsA1 ASP 198 HB3 -0.09 0.05 0.06 -0.04 2.70 2.67 2ntsA1 ASN 199 H 0.03 0.45 -0.32 -0.55 8.53 8.15 2ntsA1 ASN 199 HA 0.09 -0.04 0.39 -0.75 4.76 4.44 2ntsA1 ASN 199 HB2 0.01 -0.00 -0.08 -0.04 2.88 2.77 2ntsA1 ASN 199 HB3 0.01 0.15 0.11 -0.04 2.79 3.02 2ntsA1 ASN 199 HD21 0.23 0.39 0.09 -0.04 7.03 7.70 2ntsA1 ASN 199 HD22 0.12 -0.01 0.19 -0.04 7.74 8.00 2ntsA1 LYS 200 H 0.00 -0.01 -0.16 -0.55 8.42 7.70 2ntsA1 LYS 200 HA -0.09 0.13 0.41 -0.75 4.32 4.01 2ntsA1 LYS 200 HB2 -0.15 -0.00 0.05 -0.04 1.87 1.73 2ntsA1 LYS 200 HB3 -0.10 -0.12 0.09 -0.04 1.79 1.61 2ntsA1 LYS 200 HG2 -0.60 -0.03 -0.12 -0.04 1.46 0.67 2ntsA1 LYS 200 HG3 -0.30 0.08 0.06 -0.04 1.46 1.26 2ntsA1 LYS 200 HD2 -0.37 0.01 0.01 -0.04 1.69 1.30 2ntsA1 LYS 200 HD3 -0.66 -0.02 -0.00 -0.04 1.68 0.97 2ntsA1 LYS 200 HE2 -0.73 0.01 -0.01 -0.04 2.99 2.23 2ntsA1 LYS 200 HE3 -2.46 -0.02 -0.04 -0.04 2.99 0.43 2ntsA1 THR 201 H -0.04 0.22 0.26 -0.55 8.28 8.17 2ntsA1 THR 201 HA 0.03 0.15 1.02 -0.75 4.39 4.83 2ntsA1 THR 201 HB 0.16 0.03 -0.16 -0.04 4.32 4.31 2ntsA1 THR 201 HG23 0.09 0.04 -0.16 -0.04 1.22 1.14 2ntsA1 VAL 202 H 0.02 0.66 0.25 -0.55 8.24 8.62 2ntsA1 VAL 202 HA 0.04 0.19 0.87 -0.75 4.13 4.48 2ntsA1 VAL 202 HB -0.24 0.05 -0.10 -0.04 2.12 1.79 2ntsA1 VAL 202 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 2ntsA1 VAL 202 HG23 -0.58 0.01 -0.31 -0.04 0.95 0.02 2ntsA1 GLU 203 H 0.00 0.16 0.10 -0.55 8.60 8.32 2ntsA1 GLU 203 HA -0.68 0.26 0.75 -0.75 4.29 3.86 2ntsA1 GLU 203 HB2 -0.04 0.02 0.16 -0.04 2.09 2.18 2ntsA1 GLU 203 HB3 -0.05 -0.06 0.22 -0.04 1.99 2.06 2ntsA1 GLU 203 HG2 -0.25 -0.10 0.02 -0.04 2.34 1.96 2ntsA1 GLU 203 HG3 -0.87 0.10 0.09 -0.04 2.34 1.61 2ntsA1 SER 204 H -0.18 0.49 0.20 -0.55 8.46 8.42 2ntsA1 SER 204 HA 0.25 0.02 0.18 -0.75 4.49 4.19 2ntsA1 SER 204 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 2ntsA1 SER 204 HB3 0.11 -0.02 -0.03 -0.04 3.93 3.95 2ntsA1 GLU 205 H -0.01 0.08 -0.22 -0.55 8.60 7.90 2ntsA1 GLU 205 HA 0.04 0.20 0.68 -0.75 4.29 4.46 2ntsA1 GLU 205 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.04 2ntsA1 GLU 205 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2ntsA1 GLU 205 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 2ntsA1 GLU 205 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 2ntsA1 LYS 206 H 0.13 0.40 -0.23 -0.55 8.42 8.16 2ntsA1 LYS 206 HA 0.09 0.29 1.03 -0.75 4.32 4.97 2ntsA1 LYS 206 HB2 0.09 -0.03 0.23 -0.04 1.87 2.12 2ntsA1 LYS 206 HB3 0.08 -0.06 0.22 -0.04 1.79 1.99 2ntsA1 LYS 206 HG2 0.03 0.04 -0.39 -0.04 1.46 1.11 2ntsA1 LYS 206 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2ntsA1 LYS 206 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 2ntsA1 LYS 206 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2ntsA1 LYS 206 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 2ntsA1 LYS 206 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2ntsA1 PHE 207 H 0.18 0.40 -0.19 -0.55 8.34 8.18 2ntsA1 PHE 207 HA 0.06 0.20 0.57 -0.75 4.62 4.69 2ntsA1 PHE 207 HB2 0.04 -0.01 -0.17 -0.04 3.15 2.97 2ntsA1 PHE 207 HB3 0.08 -0.05 -0.42 -0.04 3.06 2.63 2ntsA1 PHE 207 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.05 2ntsA1 PHE 207 HE2 -0.12 -0.01 -0.15 -0.04 7.38 7.06 2ntsA1 PHE 207 HZ 0.05 -0.04 -0.17 -0.04 7.32 7.12 2ntsA1 HIS 208 H -0.12 0.50 0.31 -0.55 8.41 8.55 2ntsA1 HIS 208 HA -0.59 0.16 0.67 -0.75 4.63 4.12 2ntsA1 HIS 208 HB2 -0.21 0.09 0.21 -0.04 3.26 3.31 2ntsA1 HIS 208 HB3 -0.20 0.02 -0.06 -0.04 3.20 2.91 2ntsA1 HIS 208 HD2 -0.07 0.11 -0.32 -0.04 6.97 6.64 2ntsA1 HIS 208 HE1 -0.96 0.00 -0.08 -0.04 7.75 6.67 2ntsA1 LEU 209 H -0.09 0.82 0.36 -0.55 8.37 8.91 2ntsA1 LEU 209 HA -0.24 0.26 1.20 -0.75 4.35 4.82 2ntsA1 LEU 209 HB2 -0.17 0.12 0.13 -0.04 1.64 1.67 2ntsA1 LEU 209 HB3 -0.13 -0.05 -0.09 -0.04 1.64 1.33 2ntsA1 LEU 209 HG -0.29 -0.04 -0.11 -0.04 1.64 1.15 2ntsA1 LEU 209 HD13 -0.71 0.02 -0.20 -0.04 0.93 0.00 2ntsA1 LEU 209 HD23 -0.18 -0.00 -0.15 -0.04 0.89 0.51 2ntsA1 ASP 210 H -0.08 0.59 0.38 -0.55 8.40 8.74 2ntsA1 ASP 210 HA 0.25 0.27 1.00 -0.75 4.63 5.41 2ntsA1 ASP 210 HB2 0.07 -0.07 0.17 -0.04 2.71 2.84 2ntsA1 ASP 210 HB3 0.20 0.01 0.05 -0.04 2.70 2.92 2ntsA1 VAL 211 H 0.25 0.82 0.44 -0.55 8.24 9.21 2ntsA1 VAL 211 HA 0.05 0.29 1.15 -0.75 4.13 4.87 2ntsA1 VAL 211 HB 0.02 -0.04 -0.05 -0.04 2.12 2.01 2ntsA1 VAL 211 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2ntsA1 VAL 211 HG23 -0.03 -0.02 -0.28 -0.04 0.95 0.58 2ntsA1 ASP 212 H 0.04 0.47 0.37 -0.55 8.40 8.74 2ntsA1 ASP 212 HA 0.15 0.27 0.89 -0.75 4.63 5.18 2ntsA1 ASP 212 HB2 0.07 0.03 0.12 -0.04 2.71 2.89 2ntsA1 ASP 212 HB3 0.02 0.02 -0.22 -0.04 2.70 2.48 2ntsA1 ILE 213 H 0.02 0.70 0.40 -0.55 8.25 8.83 2ntsA1 ILE 213 HA 0.11 0.28 1.05 -0.75 4.18 4.85 2ntsA1 ILE 213 HB -0.35 0.05 0.08 -0.04 1.89 1.62 2ntsA1 ILE 213 HG12 -0.33 -0.01 0.01 -0.04 1.49 1.12 2ntsA1 ILE 213 HG13 -0.41 -0.08 0.21 -0.04 1.21 0.89 2ntsA1 ILE 213 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.58 2ntsA1 ILE 213 HD13 -1.20 0.01 -0.07 -0.04 0.88 -0.41 2ntsA1 SER 214 H 0.17 0.56 0.34 -0.55 8.46 8.98 2ntsA1 SER 214 HA 0.31 0.16 0.72 -0.75 4.49 4.93 2ntsA1 SER 214 HB2 0.10 -0.00 0.25 -0.04 3.95 4.26 2ntsA1 SER 214 HB3 0.12 -0.04 -0.06 -0.04 3.93 3.90 2ntsA1 TYR 215 H 0.12 0.27 0.24 -0.55 8.29 8.37 2ntsA1 TYR 215 HA -0.07 0.00 0.84 -0.75 4.56 4.58 2ntsA1 TYR 215 HB2 -0.18 0.19 -0.20 -0.04 3.06 2.83 2ntsA1 TYR 215 HB3 -0.12 0.04 0.02 -0.04 2.98 2.87 2ntsA1 TYR 215 HD2 -0.07 -0.03 -0.33 -0.04 7.15 6.67 2ntsA1 TYR 215 HE2 -0.03 -0.02 -0.28 -0.04 6.85 6.48 2ntsA1 LYS 216 H -0.94 0.31 0.09 -0.55 8.42 7.33 2ntsA1 LYS 216 HA -0.25 0.07 0.57 -0.75 4.32 3.96 2ntsA1 LYS 216 HB2 -0.21 -0.05 -0.04 -0.04 1.87 1.53 2ntsA1 LYS 216 HB3 -0.17 0.10 -0.05 -0.04 1.79 1.62 2ntsA1 LYS 216 HG2 -0.07 0.02 0.09 -0.04 1.46 1.45 2ntsA1 LYS 216 HG3 -0.08 0.03 -0.29 -0.04 1.46 1.09 2ntsA1 LYS 216 HD2 -0.07 -0.03 -0.09 -0.04 1.69 1.46 2ntsA1 LYS 216 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 2ntsA1 LYS 216 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2ntsA1 LYS 216 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 2ntsA1 ALA 217 H -0.18 0.10 0.01 -0.55 8.40 7.79 2ntsA1 ALA 217 HA -0.19 0.13 0.13 -0.75 4.34 3.65 2ntsA1 ALA 217 HB3 0.02 0.03 0.07 -0.04 1.41 1.49