============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 5 1.000 28.334 31.884 19.377 -99.200 -91.000 PHE 47 1.000 21.904 30.280 9.947 -99.200 -91.000 PHE 53 1.000 20.357 39.146 7.503 -99.200 -91.000 TYR 55 0.840 16.913 50.213 3.841 -99.200 -91.000 TRP 58 1.040 25.156 46.650 3.785 -99.200 -91.000 TRP6 58 1.020 27.040 45.362 4.365 -99.200 -91.000 PHE 65 1.000 26.781 29.944 6.135 -99.200 -91.000 TRP 87 1.040 18.334 47.163 0.814 -99.200 -91.000 TRP6 87 1.020 17.872 45.667 2.588 -99.200 -91.000 TRP 88 1.040 13.167 43.106 -3.195 -99.200 -91.000 TRP6 88 1.020 11.503 41.654 -2.373 -99.200 -91.000 PHE 102 1.000 19.827 36.285 2.517 -99.200 -91.000 TYR 104 0.840 29.451 37.222 -0.910 -99.200 -91.000 HIS 106 0.900 31.861 33.978 -2.053 -99.200 -91.000 PHE 113 1.000 26.478 25.529 3.767 -99.200 -91.000 HIS 134 0.900 27.089 16.500 -1.406 -99.200 -91.000 PHE 138 1.000 20.651 25.708 0.646 -99.200 -91.000 HIS 151 0.900 15.265 43.508 -12.589 -99.200 -91.000 PHE 156 1.000 20.732 27.244 -4.735 -99.200 -91.000 TYR 165 0.840 28.615 17.131 -5.788 -99.200 -91.000 PHE 188 1.000 18.349 23.091 -9.380 -99.200 -91.000 HIS 197 0.900 15.142 36.628 -15.766 -99.200 -91.000 TYR 235 0.840 30.239 40.174 -30.615 -99.200 -91.000 TYR 246 0.840 20.324 22.303 -19.140 -99.200 -91.000 TYR 257 0.840 14.343 33.142 -26.285 -99.200 -91.000 TYR 265 0.840 22.640 37.227 -23.220 -99.200 -91.000 TYR 300 0.840 17.603 32.941 -30.606 -99.200 -91.000 TRP 311 1.040 25.477 21.056 -28.731 -99.200 -91.000 TRP6 311 1.020 23.980 22.855 -28.869 -99.200 -91.000 TRP 313 1.040 17.391 18.972 -29.368 -99.200 -91.000 TRP6 313 1.020 18.290 20.950 -28.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhcA1 SER 33 HA -0.03 -0.02 0.19 -0.75 4.49 3.88 1nhcA1 SER 33 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1nhcA1 SER 33 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.92 1nhcA1 THR 34 H -0.04 0.10 0.07 -0.55 8.28 7.86 1nhcA1 THR 34 HA -0.08 0.09 0.62 -0.75 4.39 4.27 1nhcA1 THR 34 HB -0.07 -0.05 -0.02 -0.04 4.32 4.13 1nhcA1 THR 34 HG23 -0.10 -0.01 -0.26 -0.04 1.22 0.82 1nhcA1 CYS 35 H -0.16 0.69 0.45 -0.55 8.50 8.92 1nhcA1 CYS 35 HA -0.19 0.12 0.81 -0.75 4.58 4.57 1nhcA1 CYS 35 HB2 -0.41 -0.04 0.21 -0.04 2.97 2.70 1nhcA1 CYS 35 HB3 -0.55 -0.04 -0.01 -0.04 2.97 2.32 1nhcA1 THR 36 H -0.24 0.23 0.14 -0.55 8.28 7.86 1nhcA1 THR 36 HA -0.35 0.22 1.11 -0.75 4.39 4.61 1nhcA1 THR 36 HB -0.10 -0.01 0.13 -0.04 4.32 4.30 1nhcA1 THR 36 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.90 1nhcA1 PHE 37 H -0.21 0.80 0.37 -0.55 8.34 8.74 1nhcA1 PHE 37 HA -0.03 0.14 0.98 -0.75 4.62 4.95 1nhcA1 PHE 37 HB2 -0.06 0.02 0.13 -0.04 3.15 3.20 1nhcA1 PHE 37 HB3 -0.04 -0.09 0.07 -0.04 3.06 2.95 1nhcA1 PHE 37 HD2 -0.05 0.02 -0.15 -0.04 7.28 7.06 1nhcA1 PHE 37 HE2 -0.03 0.04 -0.12 -0.04 7.38 7.22 1nhcA1 PHE 37 HZ -0.02 0.12 -0.32 -0.04 7.32 7.06 1nhcA1 THR 38 H 0.12 0.12 0.21 -0.55 8.28 8.17 1nhcA1 THR 38 HA 0.03 0.39 0.96 -0.75 4.39 5.02 1nhcA1 THR 38 HB 0.01 0.07 0.15 -0.04 4.32 4.51 1nhcA1 THR 38 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 1nhcA1 SER 39 H 0.05 0.06 0.14 -0.55 8.46 8.17 1nhcA1 SER 39 HA -0.01 0.27 0.66 -0.75 4.49 4.65 1nhcA1 SER 39 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.03 1nhcA1 SER 39 HB3 -0.01 0.19 0.01 -0.04 3.93 4.08 1nhcA1 ALA 40 H -0.03 0.30 0.12 -0.55 8.40 8.24 1nhcA1 ALA 40 HA -0.05 0.10 0.43 -0.75 4.34 4.06 1nhcA1 ALA 40 HB3 -0.02 0.06 0.10 -0.04 1.41 1.50 1nhcA1 SER 41 H -0.05 0.10 -0.08 -0.55 8.46 7.88 1nhcA1 SER 41 HA -0.08 0.14 0.39 -0.75 4.49 4.19 1nhcA1 SER 41 HB2 -0.06 0.08 0.01 -0.04 3.95 3.94 1nhcA1 SER 41 HB3 -0.05 0.06 0.10 -0.04 3.93 4.00 1nhcA1 GLU 42 H -0.10 0.02 -0.24 -0.55 8.60 7.73 1nhcA1 GLU 42 HA -0.19 0.10 0.34 -0.75 4.29 3.78 1nhcA1 GLU 42 HB2 -0.07 -0.05 0.19 -0.04 2.09 2.12 1nhcA1 GLU 42 HB3 -0.17 0.09 0.02 -0.04 1.99 1.88 1nhcA1 GLU 42 HG2 -0.02 0.09 0.05 -0.04 2.34 2.42 1nhcA1 GLU 42 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.27 1nhcA1 ALA 43 H -0.28 0.31 -0.25 -0.55 8.40 7.64 1nhcA1 ALA 43 HA -1.16 0.02 0.29 -0.75 4.34 2.73 1nhcA1 ALA 43 HB3 -0.10 0.03 0.05 -0.04 1.41 1.36 1nhcA1 SER 44 H -0.17 0.52 0.01 -0.55 8.46 8.27 1nhcA1 SER 44 HA -0.09 0.15 0.43 -0.75 4.49 4.22 1nhcA1 SER 44 HB2 -0.07 -0.04 0.20 -0.04 3.95 4.00 1nhcA1 SER 44 HB3 -0.09 0.02 0.17 -0.04 3.93 3.99 1nhcA1 GLU 45 H -0.19 0.52 -0.23 -0.55 8.60 8.15 1nhcA1 GLU 45 HA -0.08 0.05 0.53 -0.75 4.29 4.04 1nhcA1 GLU 45 HB2 -0.14 0.06 0.14 -0.04 2.09 2.10 1nhcA1 GLU 45 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.84 1nhcA1 GLU 45 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.24 1nhcA1 GLU 45 HG3 -0.08 0.01 0.05 -0.04 2.34 2.28 1nhcA1 SER 46 H -0.34 0.47 -0.10 -0.55 8.46 7.94 1nhcA1 SER 46 HA -0.04 0.19 0.88 -0.75 4.49 4.76 1nhcA1 SER 46 HB2 -0.49 0.08 0.01 -0.04 3.95 3.51 1nhcA1 SER 46 HB3 0.11 -0.05 0.04 -0.04 3.93 3.99 1nhcA1 ILE 47 H -0.17 0.67 0.09 -0.55 8.25 8.30 1nhcA1 ILE 47 HA 0.26 -0.00 0.33 -0.75 4.18 4.02 1nhcA1 ILE 47 HB -0.00 0.12 0.12 -0.04 1.89 2.09 1nhcA1 ILE 47 HG12 0.08 -0.02 -0.10 -0.04 1.49 1.41 1nhcA1 ILE 47 HG13 0.20 -0.04 0.04 -0.04 1.21 1.37 1nhcA1 ILE 47 HG23 0.00 0.04 -0.26 -0.04 0.93 0.67 1nhcA1 ILE 47 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1nhcA1 SER 48 H 0.01 0.14 -0.30 -0.55 8.46 7.77 1nhcA1 SER 48 HA 0.04 0.10 0.42 -0.75 4.49 4.30 1nhcA1 SER 48 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1nhcA1 SER 48 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1nhcA1 SER 49 H 0.05 0.39 -0.44 -0.55 8.46 7.91 1nhcA1 SER 49 HA 0.03 0.12 0.67 -0.75 4.49 4.55 1nhcA1 SER 49 HB2 0.03 -0.06 0.16 -0.04 3.95 4.04 1nhcA1 SER 49 HB3 0.03 -0.05 0.06 -0.04 3.93 3.92 1nhcA1 CYS 50 H 0.06 0.51 -0.26 -0.55 8.50 8.27 1nhcA1 CYS 50 HA 0.03 0.17 1.04 -0.75 4.58 5.06 1nhcA1 CYS 50 HB2 0.10 0.08 0.06 -0.04 2.97 3.17 1nhcA1 CYS 50 HB3 -0.00 -0.06 0.01 -0.04 2.97 2.87 1nhcA1 SER 51 H -0.00 0.14 0.21 -0.55 8.46 8.26 1nhcA1 SER 51 HA 0.01 0.22 0.81 -0.75 4.49 4.78 1nhcA1 SER 51 HB2 -0.00 0.04 0.10 -0.04 3.95 4.04 1nhcA1 SER 51 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 1nhcA1 ASP 52 H -0.03 0.13 0.11 -0.55 8.40 8.06 1nhcA1 ASP 52 HA -0.03 0.20 1.07 -0.75 4.63 5.11 1nhcA1 ASP 52 HB2 -0.03 0.03 -0.09 -0.04 2.71 2.58 1nhcA1 ASP 52 HB3 -0.05 -0.09 0.19 -0.04 2.70 2.70 1nhcA1 VAL 53 H -0.06 0.77 0.36 -0.55 8.24 8.77 1nhcA1 VAL 53 HA -0.23 0.28 1.19 -0.75 4.13 4.62 1nhcA1 VAL 53 HB -0.03 0.06 0.20 -0.04 2.12 2.30 1nhcA1 VAL 53 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 1nhcA1 VAL 53 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 1nhcA1 VAL 54 H -0.31 0.80 0.44 -0.55 8.24 8.61 1nhcA1 VAL 54 HA -0.12 0.23 1.02 -0.75 4.13 4.51 1nhcA1 VAL 54 HB -0.15 -0.03 0.12 -0.04 2.12 2.01 1nhcA1 VAL 54 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 1nhcA1 VAL 54 HG23 -0.08 -0.00 -0.18 -0.04 0.95 0.65 1nhcA1 LEU 55 H -0.15 0.76 0.33 -0.55 8.37 8.77 1nhcA1 LEU 55 HA -0.03 0.14 0.89 -0.75 4.35 4.60 1nhcA1 LEU 55 HB2 -0.40 -0.04 0.25 -0.04 1.64 1.41 1nhcA1 LEU 55 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.46 1nhcA1 LEU 55 HG -0.27 0.01 -0.21 -0.04 1.64 1.12 1nhcA1 LEU 55 HD13 -0.79 -0.00 -0.11 -0.04 0.93 -0.01 1nhcA1 LEU 55 HD23 0.06 0.02 -0.11 -0.04 0.89 0.81 1nhcA1 SER 56 H -0.01 0.84 0.21 -0.55 8.46 8.95 1nhcA1 SER 56 HA 0.00 0.05 0.63 -0.75 4.49 4.42 1nhcA1 SER 56 HB2 -0.03 -0.05 -0.10 -0.04 3.95 3.73 1nhcA1 SER 56 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97 1nhcA1 SER 57 H 0.03 0.64 0.20 -0.55 8.46 8.78 1nhcA1 SER 57 HA 0.02 0.21 0.26 -0.75 4.49 4.23 1nhcA1 SER 57 HB2 0.00 0.07 -0.16 -0.04 3.95 3.82 1nhcA1 SER 57 HB3 0.00 0.02 0.22 -0.04 3.93 4.13 1nhcA1 ILE 58 H 0.01 0.02 -0.24 -0.55 8.25 7.48 1nhcA1 ILE 58 HA -0.02 0.22 0.33 -0.75 4.18 3.95 1nhcA1 ILE 58 HB -0.03 -0.02 -0.01 -0.04 1.89 1.79 1nhcA1 ILE 58 HG12 0.01 -0.09 -0.69 -0.04 1.49 0.68 1nhcA1 ILE 58 HG13 0.01 0.05 -0.39 -0.04 1.21 0.84 1nhcA1 ILE 58 HG23 -0.05 -0.03 -0.36 -0.04 0.93 0.45 1nhcA1 ILE 58 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.57 1nhcA1 GLU 59 H -0.04 0.23 0.21 -0.55 8.60 8.45 1nhcA1 GLU 59 HA -0.11 0.10 0.68 -0.75 4.29 4.21 1nhcA1 GLU 59 HB2 -0.03 -0.04 0.23 -0.04 2.09 2.21 1nhcA1 GLU 59 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.92 1nhcA1 GLU 59 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.23 1nhcA1 GLU 59 HG3 -0.03 0.17 0.02 -0.04 2.34 2.46 1nhcA1 VAL 60 H -0.24 0.90 0.21 -0.55 8.24 8.55 1nhcA1 VAL 60 HA -0.03 -0.07 0.51 -0.75 4.13 3.78 1nhcA1 VAL 60 HB 0.06 -0.01 0.24 -0.04 2.12 2.37 1nhcA1 VAL 60 HG13 0.16 0.04 -0.13 -0.04 0.97 0.99 1nhcA1 VAL 60 HG23 -0.18 0.03 0.03 -0.04 0.95 0.79 1nhcA1 PRO 61 HA 0.01 0.01 0.37 -0.51 4.44 4.32 1nhcA1 PRO 61 HB2 -0.05 0.08 -0.08 -0.04 2.28 2.19 1nhcA1 PRO 61 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1nhcA1 PRO 61 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 1nhcA1 PRO 61 HG3 -0.02 0.07 0.14 -0.04 2.03 2.17 1nhcA1 PRO 61 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 1nhcA1 PRO 61 HD3 -0.02 0.02 0.33 -0.04 3.65 3.95 1nhcA1 ALA 62 H 0.00 0.07 0.16 -0.55 8.40 8.08 1nhcA1 ALA 62 HA 0.08 0.18 0.24 -0.75 4.34 4.08 1nhcA1 ALA 62 HB3 -0.00 -0.01 -0.16 -0.04 1.41 1.19 1nhcA1 GLY 63 H -0.21 0.21 0.09 -0.55 8.43 7.97 1nhcA1 GLY 63 HA2 -2.38 -0.03 0.21 -0.51 4.01 1.31 1nhcA1 GLY 63 HA3 -0.80 0.06 0.32 -0.51 4.01 3.09 1nhcA1 GLU 64 H -0.21 0.36 -0.19 -0.55 8.60 8.01 1nhcA1 GLU 64 HA -0.28 0.14 0.90 -0.75 4.29 4.30 1nhcA1 GLU 64 HB2 -0.03 0.12 -0.11 -0.04 2.09 2.03 1nhcA1 GLU 64 HB3 -0.04 -0.01 -0.09 -0.04 1.99 1.82 1nhcA1 GLU 64 HG2 -0.18 0.04 -0.23 -0.04 2.34 1.93 1nhcA1 GLU 64 HG3 -0.17 0.15 -0.41 -0.04 2.34 1.87 1nhcA1 THR 65 H 0.10 0.10 0.10 -0.55 8.28 8.03 1nhcA1 THR 65 HA 0.19 0.30 0.72 -0.75 4.39 4.85 1nhcA1 THR 65 HB 0.08 -0.12 0.01 -0.04 4.32 4.25 1nhcA1 THR 65 HG23 -0.04 -0.03 -0.49 -0.04 1.22 0.61 1nhcA1 LEU 66 H 0.10 0.84 0.22 -0.55 8.37 8.99 1nhcA1 LEU 66 HA 0.01 -0.01 0.68 -0.75 4.35 4.28 1nhcA1 LEU 66 HB2 0.10 0.02 0.15 -0.04 1.64 1.87 1nhcA1 LEU 66 HB3 0.09 0.08 0.34 -0.04 1.64 2.11 1nhcA1 LEU 66 HG -0.03 -0.04 -0.17 -0.04 1.64 1.37 1nhcA1 LEU 66 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1nhcA1 LEU 66 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1nhcA1 ASP 67 H -0.03 0.24 0.08 -0.55 8.40 8.14 1nhcA1 ASP 67 HA -0.05 0.12 0.69 -0.75 4.63 4.64 1nhcA1 ASP 67 HB2 -0.01 0.09 -0.02 -0.04 2.71 2.73 1nhcA1 ASP 67 HB3 -0.03 -0.00 0.20 -0.04 2.70 2.82 1nhcA1 LEU 68 H -0.10 0.72 0.32 -0.55 8.37 8.77 1nhcA1 LEU 68 HA -0.03 0.15 0.73 -0.75 4.35 4.46 1nhcA1 LEU 68 HB2 -0.19 0.07 0.10 -0.04 1.64 1.59 1nhcA1 LEU 68 HB3 0.00 -0.02 0.13 -0.04 1.64 1.71 1nhcA1 LEU 68 HG -0.18 0.04 -0.27 -0.04 1.64 1.19 1nhcA1 LEU 68 HD13 -0.33 -0.01 -0.12 -0.04 0.93 0.43 1nhcA1 LEU 68 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 1nhcA1 SER 69 H 0.01 0.08 -0.26 -0.55 8.46 7.74 1nhcA1 SER 69 HA 0.11 0.06 -0.12 -0.75 4.49 3.79 1nhcA1 SER 69 HB2 0.08 0.02 -0.04 -0.04 3.95 3.96 1nhcA1 SER 69 HB3 0.07 0.06 -0.17 -0.04 3.93 3.85 1nhcA1 ASP 70 H 0.03 0.07 -0.41 -0.55 8.40 7.53 1nhcA1 ASP 70 HA 0.04 0.21 0.71 -0.75 4.63 4.84 1nhcA1 ASP 70 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 1nhcA1 ASP 70 HB3 0.02 -0.01 0.14 -0.04 2.70 2.80 1nhcA1 ALA 71 H 0.07 0.29 -0.54 -0.55 8.40 7.67 1nhcA1 ALA 71 HA 0.06 -0.01 0.23 -0.75 4.34 3.86 1nhcA1 ALA 71 HB3 0.09 0.05 0.06 -0.04 1.41 1.57 1nhcA1 ALA 72 H 0.05 0.22 0.15 -0.55 8.40 8.27 1nhcA1 ALA 72 HA 0.03 -0.00 0.57 -0.75 4.34 4.18 1nhcA1 ALA 72 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 1nhcA1 ASP 73 H 0.03 0.07 0.22 -0.55 8.40 8.17 1nhcA1 ASP 73 HA 0.03 0.14 0.56 -0.75 4.63 4.61 1nhcA1 ASP 73 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 1nhcA1 ASP 73 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 1nhcA1 GLY 74 H 0.02 0.48 0.31 -0.55 8.43 8.69 1nhcA1 GLY 74 HA2 0.01 0.21 0.51 -0.51 4.01 4.23 1nhcA1 GLY 74 HA3 0.01 -0.05 0.45 -0.51 4.01 3.91 1nhcA1 SER 75 H 0.01 0.36 -0.14 -0.55 8.46 8.14 1nhcA1 SER 75 HA -0.00 0.18 0.68 -0.75 4.49 4.59 1nhcA1 SER 75 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 1nhcA1 SER 75 HB3 0.02 0.06 0.14 -0.04 3.93 4.11 1nhcA1 THR 76 H -0.01 0.59 0.43 -0.55 8.28 8.74 1nhcA1 THR 76 HA -0.03 0.26 1.17 -0.75 4.39 5.04 1nhcA1 THR 76 HB -0.02 -0.06 0.30 -0.04 4.32 4.50 1nhcA1 THR 76 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1nhcA1 ILE 77 H -0.02 0.79 0.46 -0.55 8.25 8.93 1nhcA1 ILE 77 HA -0.05 0.20 1.02 -0.75 4.18 4.60 1nhcA1 ILE 77 HB 0.06 -0.04 0.16 -0.04 1.89 2.03 1nhcA1 ILE 77 HG12 0.02 0.00 -0.07 -0.04 1.49 1.41 1nhcA1 ILE 77 HG13 0.02 -0.01 -0.50 -0.04 1.21 0.68 1nhcA1 ILE 77 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1nhcA1 ILE 77 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.90 1nhcA1 THR 78 H -0.09 0.71 0.34 -0.55 8.28 8.69 1nhcA1 THR 78 HA 0.07 0.28 1.06 -0.75 4.39 5.04 1nhcA1 THR 78 HB -0.03 -0.01 0.13 -0.04 4.32 4.36 1nhcA1 THR 78 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 1nhcA1 PHE 79 H 0.30 0.66 0.42 -0.55 8.34 9.18 1nhcA1 PHE 79 HA 0.04 0.13 0.91 -0.75 4.62 4.94 1nhcA1 PHE 79 HB2 0.06 0.00 0.21 -0.04 3.15 3.37 1nhcA1 PHE 79 HB3 0.05 0.04 -0.03 -0.04 3.06 3.08 1nhcA1 PHE 79 HD2 0.09 0.12 0.00 -0.04 7.28 7.45 1nhcA1 PHE 79 HE2 0.25 -0.01 -0.08 -0.04 7.38 7.50 1nhcA1 PHE 79 HZ 0.15 -0.01 -0.11 -0.04 7.32 7.31 1nhcA1 GLU 80 H 0.09 0.73 0.39 -0.55 8.60 9.26 1nhcA1 GLU 80 HA 0.07 0.10 0.92 -0.75 4.29 4.62 1nhcA1 GLU 80 HB2 0.01 -0.01 -0.15 -0.04 2.09 1.90 1nhcA1 GLU 80 HB3 0.01 -0.03 0.01 -0.04 1.99 1.95 1nhcA1 GLU 80 HG2 0.02 -0.00 -0.08 -0.04 2.34 2.23 1nhcA1 GLU 80 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 1nhcA1 GLY 81 H 0.04 0.16 0.13 -0.55 8.43 8.22 1nhcA1 GLY 81 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 1nhcA1 GLY 81 HA3 0.03 0.02 0.46 -0.51 4.01 4.00 1nhcA1 THR 82 H 0.03 0.15 0.23 -0.55 8.28 8.14 1nhcA1 THR 82 HA 0.05 0.29 1.00 -0.75 4.39 4.97 1nhcA1 THR 82 HB 0.02 -0.03 0.16 -0.04 4.32 4.43 1nhcA1 THR 82 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 1nhcA1 THR 83 H 0.06 0.63 0.44 -0.55 8.28 8.86 1nhcA1 THR 83 HA -0.05 0.20 0.91 -0.75 4.39 4.71 1nhcA1 THR 83 HB 0.08 -0.11 0.31 -0.04 4.32 4.56 1nhcA1 THR 83 HG23 -0.16 0.01 -0.03 -0.04 1.22 1.00 1nhcA1 SER 84 H -0.26 0.69 0.37 -0.55 8.46 8.71 1nhcA1 SER 84 HA -0.11 0.35 0.93 -0.75 4.49 4.90 1nhcA1 SER 84 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1nhcA1 SER 84 HB3 -0.00 -0.02 -0.13 -0.04 3.93 3.73 1nhcA1 PHE 85 H 0.21 0.29 0.18 -0.55 8.34 8.46 1nhcA1 PHE 85 HA 0.11 0.21 0.95 -0.75 4.62 5.14 1nhcA1 PHE 85 HB2 0.28 0.06 0.04 -0.04 3.15 3.48 1nhcA1 PHE 85 HB3 0.22 0.07 0.03 -0.04 3.06 3.33 1nhcA1 PHE 85 HD2 0.13 0.12 0.00 -0.04 7.28 7.50 1nhcA1 PHE 85 HE2 0.05 0.02 -0.24 -0.04 7.38 7.17 1nhcA1 PHE 85 HZ -0.15 -0.07 -0.19 -0.04 7.32 6.86 1nhcA1 GLY 86 H 0.20 0.52 0.08 -0.55 8.43 8.69 1nhcA1 GLY 86 HA2 0.14 0.05 0.52 -0.51 4.01 4.20 1nhcA1 GLY 86 HA3 0.11 -0.11 0.35 -0.51 4.01 3.85 1nhcA1 TYR 87 H 0.15 0.09 0.19 -0.55 8.29 8.17 1nhcA1 TYR 87 HA 0.00 0.17 0.61 -0.75 4.56 4.59 1nhcA1 TYR 87 HB2 -0.30 0.03 0.11 -0.04 3.06 2.86 1nhcA1 TYR 87 HB3 -0.16 -0.05 0.17 -0.04 2.98 2.90 1nhcA1 TYR 87 HD2 -0.95 -0.02 -0.10 -0.04 7.15 6.04 1nhcA1 TYR 87 HE2 -1.02 -0.02 -0.27 -0.04 6.85 5.50 1nhcA1 LYS 88 H 0.12 0.42 0.25 -0.55 8.42 8.66 1nhcA1 LYS 88 HA -0.17 0.09 0.45 -0.75 4.32 3.93 1nhcA1 LYS 88 HB2 -0.10 0.02 -0.21 -0.04 1.87 1.53 1nhcA1 LYS 88 HB3 -0.07 -0.08 -0.08 -0.04 1.79 1.52 1nhcA1 LYS 88 HG2 0.05 0.08 -0.34 -0.04 1.46 1.20 1nhcA1 LYS 88 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 1nhcA1 LYS 88 HD2 -0.25 0.03 -0.18 -0.04 1.69 1.25 1nhcA1 LYS 88 HD3 -0.54 -0.05 -0.11 -0.04 1.68 0.94 1nhcA1 LYS 88 HE2 -0.04 0.04 -0.06 -0.04 2.99 2.90 1nhcA1 LYS 88 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1nhcA1 GLU 89 H -0.03 0.14 0.05 -0.55 8.60 8.21 1nhcA1 GLU 89 HA 0.37 0.34 0.80 -0.75 4.29 5.05 1nhcA1 GLU 89 HB2 0.09 -0.07 0.24 -0.04 2.09 2.31 1nhcA1 GLU 89 HB3 0.16 -0.02 0.21 -0.04 1.99 2.30 1nhcA1 GLU 89 HG2 0.10 0.15 0.02 -0.04 2.34 2.57 1nhcA1 GLU 89 HG3 -0.19 -0.12 -0.03 -0.04 2.34 1.95 1nhcA1 TRP 90 H 0.35 0.43 0.03 -0.55 7.97 8.23 1nhcA1 TRP 90 HA 0.01 0.14 0.46 -0.75 4.62 4.47 1nhcA1 TRP 90 HB2 -0.01 -0.03 0.08 -0.04 3.23 3.23 1nhcA1 TRP 90 HB3 0.00 0.04 -0.30 -0.04 3.23 2.93 1nhcA1 TRP 90 HD1 0.07 0.28 -0.13 -0.04 7.22 7.41 1nhcA1 TRP 90 HE1 0.01 0.07 -0.05 -0.04 10.20 10.20 1nhcA1 TRP 90 HE3 -0.03 -0.01 -0.03 -0.04 7.59 7.47 1nhcA1 TRP 90 HZ2 -0.06 0.22 -0.42 -0.04 7.44 7.14 1nhcA1 TRP 90 HZ3 -0.05 0.04 -0.16 -0.04 7.13 6.91 1nhcA1 TRP 90 HH2 -0.08 0.04 -0.46 -0.04 7.19 6.65 1nhcA1 LYS 91 H 0.07 0.16 0.05 -0.55 8.42 8.15 1nhcA1 LYS 91 HA -0.31 0.25 0.43 -0.75 4.32 3.93 1nhcA1 LYS 91 HB2 -0.09 0.07 0.04 -0.04 1.87 1.84 1nhcA1 LYS 91 HB3 -0.15 -0.01 0.07 -0.04 1.79 1.67 1nhcA1 LYS 91 HG2 -0.04 -0.01 -0.18 -0.04 1.46 1.19 1nhcA1 LYS 91 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.42 1nhcA1 LYS 91 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1nhcA1 LYS 91 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1nhcA1 LYS 91 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1nhcA1 LYS 91 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1nhcA1 GLY 92 H -2.37 0.02 -0.28 -0.55 8.43 5.24 1nhcA1 GLY 92 HA2 -2.42 0.12 0.02 -0.51 4.01 1.21 1nhcA1 GLY 92 HA3 -1.02 0.13 0.45 -0.51 4.01 3.05 1nhcA1 PRO 93 HA -0.69 0.31 0.30 -0.51 4.44 3.85 1nhcA1 PRO 93 HB2 -0.68 0.10 -0.17 -0.04 2.28 1.48 1nhcA1 PRO 93 HB3 -1.62 -0.04 -0.14 -0.04 2.02 0.18 1nhcA1 PRO 93 HG2 -0.37 -0.03 -0.17 -0.04 2.03 1.42 1nhcA1 PRO 93 HG3 -0.94 0.00 -0.03 -0.04 2.03 1.02 1nhcA1 PRO 93 HD2 -0.21 0.06 0.03 -0.04 3.68 3.52 1nhcA1 PRO 93 HD3 -0.44 0.10 0.24 -0.04 3.65 3.51 1nhcA1 LEU 94 H -0.50 0.52 0.31 -0.55 8.37 8.15 1nhcA1 LEU 94 HA -0.04 0.14 0.57 -0.75 4.35 4.26 1nhcA1 LEU 94 HB2 -0.89 0.03 0.18 -0.04 1.64 0.92 1nhcA1 LEU 94 HB3 -1.19 -0.07 0.06 -0.04 1.64 0.40 1nhcA1 LEU 94 HG -0.50 0.21 0.03 -0.04 1.64 1.33 1nhcA1 LEU 94 HD13 -0.60 -0.02 0.00 -0.04 0.93 0.27 1nhcA1 LEU 94 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1nhcA1 ILE 95 H -0.38 0.52 0.16 -0.55 8.25 8.00 1nhcA1 ILE 95 HA -0.10 0.20 0.89 -0.75 4.18 4.41 1nhcA1 ILE 95 HB -0.25 -0.09 0.07 -0.04 1.89 1.57 1nhcA1 ILE 95 HG12 0.13 0.06 -0.06 -0.04 1.49 1.59 1nhcA1 ILE 95 HG13 -0.32 -0.04 -0.46 -0.04 1.21 0.34 1nhcA1 ILE 95 HG23 -0.27 -0.00 -0.13 -0.04 0.93 0.49 1nhcA1 ILE 95 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.68 1nhcA1 ARG 96 H -0.17 0.67 0.24 -0.55 8.46 8.65 1nhcA1 ARG 96 HA -0.01 0.15 1.08 -0.75 4.34 4.81 1nhcA1 ARG 96 HB2 -0.09 0.02 -0.15 -0.04 1.90 1.64 1nhcA1 ARG 96 HB3 -0.04 -0.13 0.11 -0.04 1.80 1.70 1nhcA1 ARG 96 HG2 0.08 0.24 -0.17 -0.04 1.67 1.78 1nhcA1 ARG 96 HG3 0.09 -0.02 0.04 -0.04 1.67 1.74 1nhcA1 ARG 96 HD2 0.04 -0.12 -0.06 -0.04 3.22 3.03 1nhcA1 ARG 96 HD3 0.08 0.03 -0.05 -0.04 3.22 3.25 1nhcA1 PHE 97 H 0.28 0.65 0.30 -0.55 8.34 9.02 1nhcA1 PHE 97 HA 0.15 0.10 0.65 -0.75 4.62 4.76 1nhcA1 PHE 97 HB2 0.24 0.00 0.13 -0.04 3.15 3.49 1nhcA1 PHE 97 HB3 0.30 0.00 0.03 -0.04 3.06 3.35 1nhcA1 PHE 97 HD2 0.19 0.09 -0.11 -0.04 7.28 7.41 1nhcA1 PHE 97 HE2 0.24 -0.01 -0.14 -0.04 7.38 7.44 1nhcA1 PHE 97 HZ 0.54 -0.01 -0.12 -0.04 7.32 7.68 1nhcA1 GLY 98 H 0.33 0.31 0.08 -0.55 8.43 8.60 1nhcA1 GLY 98 HA2 0.19 0.21 0.29 -0.51 4.01 4.19 1nhcA1 GLY 98 HA3 0.14 0.03 0.50 -0.51 4.01 4.18 1nhcA1 GLY 99 H 0.12 0.63 0.43 -0.55 8.43 9.07 1nhcA1 GLY 99 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 1nhcA1 GLY 99 HA3 0.09 0.26 0.90 -0.51 4.01 4.75 1nhcA1 LYS 100 H 0.05 0.27 0.18 -0.55 8.42 8.37 1nhcA1 LYS 100 HA 0.06 0.33 1.08 -0.75 4.32 5.03 1nhcA1 LYS 100 HB2 0.05 -0.01 -0.09 -0.04 1.87 1.78 1nhcA1 LYS 100 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 1nhcA1 LYS 100 HG2 0.03 0.05 -0.15 -0.04 1.46 1.36 1nhcA1 LYS 100 HG3 0.04 0.01 -0.02 -0.04 1.46 1.46 1nhcA1 LYS 100 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 1nhcA1 LYS 100 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1nhcA1 LYS 100 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1nhcA1 LYS 100 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1nhcA1 ASP 101 H 0.05 0.49 0.22 -0.55 8.40 8.60 1nhcA1 ASP 101 HA 0.03 0.45 0.54 -0.75 4.63 4.89 1nhcA1 ASP 101 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 1nhcA1 ASP 101 HB3 0.01 0.02 0.33 -0.04 2.70 3.02 1nhcA1 LEU 102 H 0.01 0.01 -0.22 -0.55 8.37 7.62 1nhcA1 LEU 102 HA -0.02 0.37 0.66 -0.75 4.35 4.60 1nhcA1 LEU 102 HB2 -0.12 -0.13 -0.13 -0.04 1.64 1.21 1nhcA1 LEU 102 HB3 -0.09 0.04 -0.10 -0.04 1.64 1.45 1nhcA1 LEU 102 HG 0.04 -0.14 -0.42 -0.04 1.64 1.07 1nhcA1 LEU 102 HD13 0.12 0.05 -0.20 -0.04 0.93 0.86 1nhcA1 LEU 102 HD23 0.04 0.00 -0.19 -0.04 0.89 0.70 1nhcA1 THR 103 H -0.06 0.70 0.39 -0.55 8.28 8.76 1nhcA1 THR 103 HA -0.12 0.22 1.03 -0.75 4.39 4.77 1nhcA1 THR 103 HB -0.04 -0.02 0.26 -0.04 4.32 4.48 1nhcA1 THR 103 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1nhcA1 VAL 104 H -0.26 0.66 0.39 -0.55 8.24 8.48 1nhcA1 VAL 104 HA -0.04 0.30 1.21 -0.75 4.13 4.85 1nhcA1 VAL 104 HB -0.66 -0.10 0.16 -0.04 2.12 1.47 1nhcA1 VAL 104 HG13 0.28 0.00 -0.05 -0.04 0.97 1.15 1nhcA1 VAL 104 HG23 -0.59 -0.00 -0.19 -0.04 0.95 0.12 1nhcA1 THR 105 H 0.10 0.75 0.50 -0.55 8.28 9.08 1nhcA1 THR 105 HA 0.08 0.31 0.91 -0.75 4.39 4.93 1nhcA1 THR 105 HB 0.03 -0.04 -0.29 -0.04 4.32 3.99 1nhcA1 THR 105 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 1nhcA1 MET 106 H 0.06 0.31 0.24 -0.55 8.47 8.54 1nhcA1 MET 106 HA 0.17 0.07 1.07 -0.75 4.52 5.08 1nhcA1 MET 106 HB2 0.04 0.02 0.07 -0.04 2.15 2.24 1nhcA1 MET 106 HB3 0.06 0.07 0.07 -0.04 2.03 2.20 1nhcA1 MET 106 HG2 0.01 -0.06 -0.33 -0.04 2.63 2.21 1nhcA1 MET 106 HG3 -0.02 0.30 0.00 -0.04 2.56 2.80 1nhcA1 MET 106 HE3 -0.01 0.09 -0.14 -0.04 2.10 2.00 1nhcA1 ALA 107 H 0.09 0.80 0.34 -0.55 8.40 9.09 1nhcA1 ALA 107 HA 0.03 0.07 0.69 -0.75 4.34 4.37 1nhcA1 ALA 107 HB3 0.03 -0.03 0.14 -0.04 1.41 1.51 1nhcA1 ASP 108 H 0.02 0.08 0.18 -0.55 8.40 8.14 1nhcA1 ASP 108 HA 0.02 0.06 0.42 -0.75 4.63 4.38 1nhcA1 ASP 108 HB2 0.02 0.02 0.19 -0.04 2.71 2.89 1nhcA1 ASP 108 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1nhcA1 GLY 109 H 0.02 0.14 0.22 -0.55 8.43 8.26 1nhcA1 GLY 109 HA2 0.02 -0.01 0.36 -0.51 4.01 3.88 1nhcA1 GLY 109 HA3 0.02 0.02 0.39 -0.51 4.01 3.93 1nhcA1 ALA 110 H 0.04 0.48 -0.42 -0.55 8.40 7.95 1nhcA1 ALA 110 HA 0.05 0.09 0.46 -0.75 4.34 4.18 1nhcA1 ALA 110 HB3 0.08 -0.06 0.03 -0.04 1.41 1.42 1nhcA1 VAL 111 H 0.05 0.61 0.36 -0.55 8.24 8.71 1nhcA1 VAL 111 HA 0.02 0.22 0.71 -0.75 4.13 4.32 1nhcA1 VAL 111 HB 0.03 0.11 -0.23 -0.04 2.12 2.00 1nhcA1 VAL 111 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.88 1nhcA1 VAL 111 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1nhcA1 ILE 112 H 0.03 0.66 0.39 -0.55 8.25 8.78 1nhcA1 ILE 112 HA 0.12 0.12 1.01 -0.75 4.18 4.68 1nhcA1 ILE 112 HB 0.17 -0.06 0.23 -0.04 1.89 2.19 1nhcA1 ILE 112 HG12 -0.22 0.01 -0.04 -0.04 1.49 1.21 1nhcA1 ILE 112 HG13 -0.20 0.03 -0.06 -0.04 1.21 0.94 1nhcA1 ILE 112 HG23 0.30 -0.00 -0.11 -0.04 0.93 1.08 1nhcA1 ILE 112 HD13 -0.71 -0.01 -0.08 -0.04 0.88 0.04 1nhcA1 ASP 113 H 0.20 0.83 0.25 -0.55 8.40 9.13 1nhcA1 ASP 113 HA 0.14 0.07 0.85 -0.75 4.63 4.94 1nhcA1 ASP 113 HB2 0.09 -0.03 -0.05 -0.04 2.71 2.68 1nhcA1 ASP 113 HB3 0.12 0.12 0.17 -0.04 2.70 3.07 1nhcA1 GLY 114 H 0.10 0.64 0.30 -0.55 8.43 8.93 1nhcA1 GLY 114 HA2 0.45 0.07 0.49 -0.51 4.01 4.52 1nhcA1 GLY 114 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 1nhcA1 ASP 115 H 0.09 0.00 -0.16 -0.55 8.40 7.78 1nhcA1 ASP 115 HA -0.04 -0.09 0.31 -0.75 4.63 4.06 1nhcA1 ASP 115 HB2 0.09 0.00 -0.05 -0.04 2.71 2.72 1nhcA1 ASP 115 HB3 0.16 0.21 0.04 -0.04 2.70 3.06 1nhcA1 GLY 116 H -0.24 0.35 -0.09 -0.55 8.43 7.90 1nhcA1 GLY 116 HA2 0.05 0.14 0.19 -0.51 4.01 3.88 1nhcA1 GLY 116 HA3 -0.69 0.10 -0.19 -0.51 4.01 2.71 1nhcA1 SER 117 H -0.89 0.02 -0.39 -0.55 8.46 6.66 1nhcA1 SER 117 HA -0.59 0.09 0.32 -0.75 4.49 3.55 1nhcA1 SER 117 HB2 0.03 0.11 0.06 -0.04 3.95 4.10 1nhcA1 SER 117 HB3 -0.22 -0.10 0.01 -0.04 3.93 3.57 1nhcA1 ARG 118 H -0.24 0.34 -0.40 -0.55 8.46 7.60 1nhcA1 ARG 118 HA -0.31 0.03 0.44 -0.75 4.34 3.75 1nhcA1 ARG 118 HB2 -0.59 0.10 0.09 -0.04 1.90 1.46 1nhcA1 ARG 118 HB3 -0.96 -0.05 0.02 -0.04 1.80 0.77 1nhcA1 ARG 118 HG2 -0.35 -0.05 0.04 -0.04 1.67 1.27 1nhcA1 ARG 118 HG3 -0.22 -0.02 0.08 -0.04 1.67 1.48 1nhcA1 ARG 118 HD2 -0.37 -0.07 0.04 -0.04 3.22 2.77 1nhcA1 ARG 118 HD3 -0.16 -0.08 0.05 -0.04 3.22 2.98 1nhcA1 TRP 119 H 0.25 0.34 -0.15 -0.55 7.97 7.87 1nhcA1 TRP 119 HA 0.21 0.13 0.84 -0.75 4.62 5.05 1nhcA1 TRP 119 HB2 0.01 0.06 0.09 -0.04 3.23 3.34 1nhcA1 TRP 119 HB3 0.12 -0.03 -0.07 -0.04 3.23 3.20 1nhcA1 TRP 119 HD1 0.02 0.11 0.02 -0.04 7.22 7.32 1nhcA1 TRP 119 HE1 -0.22 0.30 0.16 -0.04 10.20 10.40 1nhcA1 TRP 119 HE3 -0.13 0.02 0.10 -0.04 7.59 7.54 1nhcA1 TRP 119 HZ2 0.02 -0.08 0.17 -0.04 7.44 7.51 1nhcA1 TRP 119 HZ3 0.03 0.33 -0.05 -0.04 7.13 7.40 1nhcA1 TRP 119 HH2 0.16 0.07 -0.05 -0.04 7.19 7.33 1nhcA1 TRP 120 H 0.07 0.28 0.04 -0.55 7.97 7.81 1nhcA1 TRP 120 HA 0.14 -0.09 0.35 -0.75 4.62 4.26 1nhcA1 TRP 120 HB2 0.09 0.13 0.08 -0.04 3.23 3.50 1nhcA1 TRP 120 HB3 0.08 -0.11 -0.34 -0.04 3.23 2.82 1nhcA1 TRP 120 HD1 0.11 0.09 0.05 -0.04 7.22 7.43 1nhcA1 TRP 120 HE1 0.00 0.37 0.06 -0.04 10.20 10.59 1nhcA1 TRP 120 HE3 0.05 0.24 -0.19 -0.04 7.59 7.64 1nhcA1 TRP 120 HZ2 -0.03 0.03 -0.13 -0.04 7.44 7.27 1nhcA1 TRP 120 HZ3 0.03 0.02 -0.42 -0.04 7.13 6.72 1nhcA1 TRP 120 HH2 0.01 -0.15 -0.11 -0.04 7.19 6.90 1nhcA1 ASP 121 H 0.25 -0.07 0.30 -0.55 8.40 8.33 1nhcA1 ASP 121 HA 0.14 0.20 0.75 -0.75 4.63 4.97 1nhcA1 ASP 121 HB2 0.09 -0.05 0.20 -0.04 2.71 2.91 1nhcA1 ASP 121 HB3 0.15 0.22 -0.12 -0.04 2.70 2.91 1nhcA1 SER 122 H 0.10 0.47 0.28 -0.55 8.46 8.77 1nhcA1 SER 122 HA -0.02 0.11 0.24 -0.75 4.49 4.06 1nhcA1 SER 122 HB2 -0.01 0.25 0.03 -0.04 3.95 4.17 1nhcA1 SER 122 HB3 -0.07 -0.03 0.14 -0.04 3.93 3.93 1nhcA1 LYS 123 H 0.05 -0.02 -0.41 -0.55 8.42 7.48 1nhcA1 LYS 123 HA -0.17 0.22 0.87 -0.75 4.32 4.48 1nhcA1 LYS 123 HB2 0.05 0.11 -0.26 -0.04 1.87 1.72 1nhcA1 LYS 123 HB3 0.02 -0.11 -0.22 -0.04 1.79 1.44 1nhcA1 LYS 123 HG2 -0.05 0.03 -0.21 -0.04 1.46 1.19 1nhcA1 LYS 123 HG3 -0.01 0.21 -0.25 -0.04 1.46 1.37 1nhcA1 LYS 123 HD2 0.03 -0.03 -0.16 -0.04 1.69 1.49 1nhcA1 LYS 123 HD3 0.01 -0.06 -0.16 -0.04 1.68 1.43 1nhcA1 LYS 123 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1nhcA1 LYS 123 HE3 0.00 0.07 -0.06 -0.04 2.99 2.96 1nhcA1 GLY 124 H 0.13 -0.05 0.02 -0.55 8.43 7.99 1nhcA1 GLY 124 HA2 0.14 0.15 0.30 -0.51 4.01 4.10 1nhcA1 GLY 124 HA3 0.18 -0.09 0.14 -0.51 4.01 3.72 1nhcA1 THR 125 H 0.08 0.02 0.12 -0.55 8.28 7.96 1nhcA1 THR 125 HA 0.04 0.20 0.61 -0.75 4.39 4.49 1nhcA1 THR 125 HB 0.02 0.03 0.13 -0.04 4.32 4.46 1nhcA1 THR 125 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 1nhcA1 ASN 126 H 0.10 0.44 -0.10 -0.55 8.53 8.43 1nhcA1 ASN 126 HA 0.05 0.07 0.50 -0.75 4.76 4.63 1nhcA1 ASN 126 HB2 0.06 0.14 0.06 -0.04 2.88 3.09 1nhcA1 ASN 126 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 1nhcA1 ASN 126 HD21 0.20 -0.07 -0.03 -0.04 7.03 7.09 1nhcA1 ASN 126 HD22 0.18 0.07 -0.02 -0.04 7.74 7.93 1nhcA1 GLY 127 H 0.06 0.38 -0.32 -0.55 8.43 8.01 1nhcA1 GLY 127 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 1nhcA1 GLY 127 HA3 0.03 -0.03 0.29 -0.51 4.01 3.79 1nhcA1 GLY 128 H 0.05 0.08 0.07 -0.55 8.43 8.07 1nhcA1 GLY 128 HA2 0.06 -0.02 0.28 -0.51 4.01 3.83 1nhcA1 GLY 128 HA3 0.08 0.03 0.49 -0.51 4.01 4.10 1nhcA1 LYS 129 H 0.13 0.10 0.14 -0.55 8.42 8.24 1nhcA1 LYS 129 HA 0.12 -0.03 0.44 -0.75 4.32 4.11 1nhcA1 LYS 129 HB2 0.26 0.07 0.04 -0.04 1.87 2.20 1nhcA1 LYS 129 HB3 0.28 0.08 -0.02 -0.04 1.79 2.09 1nhcA1 LYS 129 HG2 0.15 -0.06 0.05 -0.04 1.46 1.56 1nhcA1 LYS 129 HG3 0.14 -0.09 0.08 -0.04 1.46 1.54 1nhcA1 LYS 129 HD2 0.21 0.27 0.08 -0.04 1.69 2.21 1nhcA1 LYS 129 HD3 0.26 -0.03 0.07 -0.04 1.68 1.94 1nhcA1 LYS 129 HE2 0.12 -0.10 0.03 -0.04 2.99 3.00 1nhcA1 LYS 129 HE3 0.09 -0.07 0.02 -0.04 2.99 2.98 1nhcA1 THR 130 H 0.13 0.04 0.11 -0.55 8.28 8.01 1nhcA1 THR 130 HA 0.06 0.12 0.52 -0.75 4.39 4.34 1nhcA1 THR 130 HB 0.12 -0.06 -0.12 -0.04 4.32 4.21 1nhcA1 THR 130 HG23 0.03 0.03 -0.40 -0.04 1.22 0.84 1nhcA1 LYS 131 H -0.03 0.18 0.05 -0.55 8.42 8.07 1nhcA1 LYS 131 HA -0.31 0.18 0.87 -0.75 4.32 4.30 1nhcA1 LYS 131 HB2 -0.07 -0.07 -0.11 -0.04 1.87 1.57 1nhcA1 LYS 131 HB3 -0.25 -0.04 -0.18 -0.04 1.79 1.28 1nhcA1 LYS 131 HG2 0.30 -0.01 -0.31 -0.04 1.46 1.40 1nhcA1 LYS 131 HG3 0.14 0.28 -0.45 -0.04 1.46 1.39 1nhcA1 LYS 131 HD2 0.13 -0.05 -0.17 -0.04 1.69 1.56 1nhcA1 LYS 131 HD3 0.27 0.01 -0.18 -0.04 1.68 1.74 1nhcA1 LYS 131 HE2 0.25 -0.38 0.03 -0.04 2.99 2.85 1nhcA1 LYS 131 HE3 0.29 0.19 -0.07 -0.04 2.99 3.36 1nhcA1 PRO 132 HA -0.60 0.03 0.23 -0.51 4.44 3.59 1nhcA1 PRO 132 HB2 -0.82 0.10 -0.20 -0.04 2.28 1.32 1nhcA1 PRO 132 HB3 -1.31 -0.10 -0.19 -0.04 2.02 0.38 1nhcA1 PRO 132 HG2 -0.97 -0.04 0.07 -0.04 2.03 1.05 1nhcA1 PRO 132 HG3 -0.60 0.04 0.07 -0.04 2.03 1.51 1nhcA1 PRO 132 HD2 -1.87 0.02 0.22 -0.04 3.68 2.02 1nhcA1 PRO 132 HD3 -0.57 0.17 0.28 -0.04 3.65 3.48 1nhcA1 LYS 133 H -0.43 0.56 0.09 -0.55 8.42 8.09 1nhcA1 LYS 133 HA -0.17 0.02 0.47 -0.75 4.32 3.89 1nhcA1 LYS 133 HB2 -0.40 -0.04 0.02 -0.04 1.87 1.40 1nhcA1 LYS 133 HB3 -0.01 -0.07 -0.05 -0.04 1.79 1.62 1nhcA1 LYS 133 HG2 -0.17 0.31 0.15 -0.04 1.46 1.70 1nhcA1 LYS 133 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.43 1nhcA1 LYS 133 HD2 -0.03 -0.08 0.00 -0.04 1.69 1.54 1nhcA1 LYS 133 HD3 -0.13 0.05 -0.07 -0.04 1.68 1.48 1nhcA1 LYS 133 HE2 -0.04 0.06 0.01 -0.04 2.99 2.98 1nhcA1 LYS 133 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1nhcA1 PHE 134 H -0.00 0.29 0.10 -0.55 8.34 8.17 1nhcA1 PHE 134 HA -0.39 0.07 0.68 -0.75 4.62 4.23 1nhcA1 PHE 134 HB2 -0.22 0.00 0.10 -0.04 3.15 3.00 1nhcA1 PHE 134 HB3 -0.14 0.26 0.45 -0.04 3.06 3.60 1nhcA1 PHE 134 HD2 -0.24 0.12 0.05 -0.04 7.28 7.17 1nhcA1 PHE 134 HE2 -0.13 -0.00 -0.12 -0.04 7.38 7.08 1nhcA1 PHE 134 HZ 0.06 0.01 -0.21 -0.04 7.32 7.14 1nhcA1 MET 135 H 0.18 0.69 0.32 -0.55 8.47 9.11 1nhcA1 MET 135 HA -0.17 0.25 1.02 -0.75 4.52 4.86 1nhcA1 MET 135 HB2 -0.10 -0.02 -0.06 -0.04 2.15 1.93 1nhcA1 MET 135 HB3 0.19 0.10 0.20 -0.04 2.03 2.48 1nhcA1 MET 135 HG2 0.22 -0.07 -0.43 -0.04 2.63 2.31 1nhcA1 MET 135 HG3 0.33 0.03 -0.17 -0.04 2.56 2.71 1nhcA1 MET 135 HE3 0.14 0.00 -0.13 -0.04 2.10 2.07 1nhcA1 TYR 136 H 0.02 0.79 0.34 -0.55 8.29 8.89 1nhcA1 TYR 136 HA -0.18 0.18 1.00 -0.75 4.56 4.81 1nhcA1 TYR 136 HB2 -0.21 0.07 0.32 -0.04 3.06 3.20 1nhcA1 TYR 136 HB3 -0.59 -0.03 0.05 -0.04 2.98 2.37 1nhcA1 TYR 136 HD2 -0.25 0.00 -0.23 -0.04 7.15 6.63 1nhcA1 TYR 136 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 1nhcA1 ILE 137 H 0.14 0.73 0.10 -0.55 8.25 8.68 1nhcA1 ILE 137 HA 0.25 0.12 0.75 -0.75 4.18 4.53 1nhcA1 ILE 137 HB -0.01 -0.01 0.12 -0.04 1.89 1.94 1nhcA1 ILE 137 HG12 -0.28 0.04 -0.15 -0.04 1.49 1.05 1nhcA1 ILE 137 HG13 0.01 -0.02 -0.29 -0.04 1.21 0.87 1nhcA1 ILE 137 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.62 1nhcA1 ILE 137 HD13 -0.64 -0.01 -0.14 -0.04 0.88 0.05 1nhcA1 HIS 138 H 0.26 0.34 -0.28 -0.55 8.41 8.19 1nhcA1 HIS 138 HA 0.00 0.30 0.93 -0.75 4.63 5.10 1nhcA1 HIS 138 HB2 0.08 0.05 -0.01 -0.04 3.26 3.35 1nhcA1 HIS 138 HB3 0.00 0.00 0.06 -0.04 3.20 3.21 1nhcA1 HIS 138 HD2 -0.10 0.09 -0.66 -0.04 6.97 6.25 1nhcA1 HIS 138 HE1 -0.78 0.00 -0.08 -0.04 7.75 6.85 1nhcA1 ASP 139 H 0.06 0.26 0.23 -0.55 8.40 8.41 1nhcA1 ASP 139 HA 0.06 0.01 0.36 -0.75 4.63 4.31 1nhcA1 ASP 139 HB2 0.12 0.15 0.07 -0.04 2.71 3.02 1nhcA1 ASP 139 HB3 0.08 -0.02 0.21 -0.04 2.70 2.93 1nhcA1 VAL 140 H 0.10 0.17 -0.27 -0.55 8.24 7.70 1nhcA1 VAL 140 HA 0.13 0.39 1.00 -0.75 4.13 4.89 1nhcA1 VAL 140 HB 0.16 -0.09 -0.20 -0.04 2.12 1.96 1nhcA1 VAL 140 HG13 0.27 -0.00 -0.26 -0.04 0.97 0.93 1nhcA1 VAL 140 HG23 0.28 0.09 -0.36 -0.04 0.95 0.91 1nhcA1 GLU 141 H 0.09 0.64 0.40 -0.55 8.60 9.19 1nhcA1 GLU 141 HA 0.07 0.30 0.99 -0.75 4.29 4.90 1nhcA1 GLU 141 HB2 0.05 -0.05 0.06 -0.04 2.09 2.12 1nhcA1 GLU 141 HB3 0.05 0.02 0.16 -0.04 1.99 2.18 1nhcA1 GLU 141 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.27 1nhcA1 GLU 141 HG3 0.04 0.08 -0.26 -0.04 2.34 2.17 1nhcA1 ASP 142 H 0.08 0.62 0.43 -0.55 8.40 8.98 1nhcA1 ASP 142 HA 0.10 0.26 0.59 -0.75 4.63 4.83 1nhcA1 ASP 142 HB2 0.05 -0.09 0.13 -0.04 2.71 2.76 1nhcA1 ASP 142 HB3 0.06 0.01 0.24 -0.04 2.70 2.97 1nhcA1 SER 143 H 0.14 0.19 0.01 -0.55 8.46 8.25 1nhcA1 SER 143 HA 0.04 0.32 1.07 -0.75 4.49 5.17 1nhcA1 SER 143 HB2 0.18 -0.08 -0.14 -0.04 3.95 3.86 1nhcA1 SER 143 HB3 -0.08 0.12 0.00 -0.04 3.93 3.93 1nhcA1 THR 144 H -0.02 0.68 0.34 -0.55 8.28 8.73 1nhcA1 THR 144 HA 0.25 0.18 1.07 -0.75 4.39 5.13 1nhcA1 THR 144 HB 0.02 0.05 0.21 -0.04 4.32 4.56 1nhcA1 THR 144 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.09 1nhcA1 PHE 145 H 0.47 0.76 0.42 -0.55 8.34 9.43 1nhcA1 PHE 145 HA 0.08 0.23 1.03 -0.75 4.62 5.21 1nhcA1 PHE 145 HB2 0.39 -0.06 0.21 -0.04 3.15 3.64 1nhcA1 PHE 145 HB3 0.23 -0.01 0.00 -0.04 3.06 3.24 1nhcA1 PHE 145 HD2 -0.06 0.03 -0.17 -0.04 7.28 7.04 1nhcA1 PHE 145 HE2 -1.00 -0.00 -0.19 -0.04 7.38 6.14 1nhcA1 PHE 145 HZ -0.29 -0.00 -0.16 -0.04 7.32 6.83 1nhcA1 LYS 146 H 0.13 0.86 0.41 -0.55 8.42 9.27 1nhcA1 LYS 146 HA 0.22 0.27 1.38 -0.75 4.32 5.44 1nhcA1 LYS 146 HB2 0.06 -0.03 0.03 -0.04 1.87 1.90 1nhcA1 LYS 146 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.81 1nhcA1 LYS 146 HG2 0.08 -0.03 -0.27 -0.04 1.46 1.20 1nhcA1 LYS 146 HG3 0.05 0.08 -0.08 -0.04 1.46 1.46 1nhcA1 LYS 146 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 1nhcA1 LYS 146 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1nhcA1 LYS 146 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1nhcA1 LYS 146 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1nhcA1 GLY 147 H 0.15 0.66 0.22 -0.55 8.43 8.91 1nhcA1 GLY 147 HA2 0.05 0.28 0.36 -0.51 4.01 4.19 1nhcA1 GLY 147 HA3 0.03 -0.01 0.45 -0.51 4.01 3.97 1nhcA1 ILE 148 H -0.28 0.04 -0.48 -0.55 8.25 6.98 1nhcA1 ILE 148 HA -0.21 0.02 0.23 -0.75 4.18 3.47 1nhcA1 ILE 148 HB -1.89 -0.07 -0.02 -0.04 1.89 -0.13 1nhcA1 ILE 148 HG12 -0.30 -0.04 -0.29 -0.04 1.49 0.82 1nhcA1 ILE 148 HG13 -0.27 -0.02 -0.14 -0.04 1.21 0.74 1nhcA1 ILE 148 HG23 -0.35 0.00 -0.22 -0.04 0.93 0.32 1nhcA1 ILE 148 HD13 0.01 0.03 -0.26 -0.04 0.88 0.62 1nhcA1 ASN 149 H -0.12 0.15 0.19 -0.55 8.53 8.20 1nhcA1 ASN 149 HA -0.04 0.12 1.03 -0.75 4.76 5.12 1nhcA1 ASN 149 HB2 -0.01 0.15 0.10 -0.04 2.88 3.07 1nhcA1 ASN 149 HB3 -0.02 0.07 0.27 -0.04 2.79 3.07 1nhcA1 ASN 149 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 1nhcA1 ASN 149 HD22 0.02 0.53 0.15 -0.04 7.74 8.40 1nhcA1 ILE 150 H -0.01 0.77 0.48 -0.55 8.25 8.93 1nhcA1 ILE 150 HA 0.05 0.27 1.02 -0.75 4.18 4.76 1nhcA1 ILE 150 HB -0.03 0.08 0.22 -0.04 1.89 2.12 1nhcA1 ILE 150 HG12 0.30 0.04 -0.06 -0.04 1.49 1.72 1nhcA1 ILE 150 HG13 -0.02 -0.07 -0.48 -0.04 1.21 0.60 1nhcA1 ILE 150 HG23 -0.23 -0.03 -0.14 -0.04 0.93 0.48 1nhcA1 ILE 150 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 1nhcA1 LYS 151 H 0.02 0.67 0.41 -0.55 8.42 8.97 1nhcA1 LYS 151 HA 0.01 0.19 0.98 -0.75 4.32 4.74 1nhcA1 LYS 151 HB2 0.04 0.04 -0.06 -0.04 1.87 1.84 1nhcA1 LYS 151 HB3 0.05 -0.07 0.12 -0.04 1.79 1.85 1nhcA1 LYS 151 HG2 0.07 -0.06 0.05 -0.04 1.46 1.48 1nhcA1 LYS 151 HG3 0.05 0.05 0.20 -0.04 1.46 1.72 1nhcA1 LYS 151 HD2 0.04 0.04 -0.01 -0.04 1.69 1.73 1nhcA1 LYS 151 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1nhcA1 LYS 151 HE2 0.07 -0.04 0.01 -0.04 2.99 2.98 1nhcA1 LYS 151 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 1nhcA1 ASN 152 H 0.07 0.50 0.21 -0.55 8.53 8.76 1nhcA1 ASN 152 HA 0.35 0.06 0.42 -0.75 4.76 4.84 1nhcA1 ASN 152 HB2 0.01 -0.02 -0.13 -0.04 2.88 2.70 1nhcA1 ASN 152 HB3 -0.17 -0.12 0.10 -0.04 2.79 2.56 1nhcA1 ASN 152 HD21 0.11 0.04 0.00 -0.04 7.03 7.15 1nhcA1 ASN 152 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 1nhcA1 THR 153 H -0.05 0.06 -0.02 -0.55 8.28 7.72 1nhcA1 THR 153 HA -0.44 0.15 0.52 -0.75 4.39 3.87 1nhcA1 THR 153 HB -0.44 0.11 -0.10 -0.04 4.32 3.84 1nhcA1 THR 153 HG23 -1.15 -0.04 -0.10 -0.04 1.22 -0.12 1nhcA1 PRO 154 HA 0.03 0.02 0.46 -0.51 4.44 4.45 1nhcA1 PRO 154 HB2 -0.52 0.16 0.00 -0.04 2.28 1.87 1nhcA1 PRO 154 HB3 -0.93 0.01 0.08 -0.04 2.02 1.14 1nhcA1 PRO 154 HG2 -0.98 0.11 0.07 -0.04 2.03 1.20 1nhcA1 PRO 154 HG3 -0.94 0.08 0.07 -0.04 2.03 1.19 1nhcA1 PRO 154 HD2 -0.22 0.13 0.12 -0.04 3.68 3.67 1nhcA1 PRO 154 HD3 -0.21 0.08 0.23 -0.04 3.65 3.71 1nhcA1 VAL 155 H -0.11 0.16 -0.30 -0.55 8.24 7.44 1nhcA1 VAL 155 HA 0.03 0.13 0.36 -0.75 4.13 3.89 1nhcA1 VAL 155 HB -0.04 -0.08 0.13 -0.04 2.12 2.09 1nhcA1 VAL 155 HG13 0.03 0.04 -0.23 -0.04 0.97 0.77 1nhcA1 VAL 155 HG23 -0.14 0.02 -0.28 -0.04 0.95 0.51 1nhcA1 GLN 156 H -0.06 0.09 0.09 -0.55 8.47 8.05 1nhcA1 GLN 156 HA -0.07 0.02 0.36 -0.75 4.36 3.92 1nhcA1 GLN 156 HB2 -0.02 -0.03 -0.01 -0.04 2.15 2.06 1nhcA1 GLN 156 HB3 -0.03 0.00 -0.13 -0.04 2.02 1.82 1nhcA1 GLN 156 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.23 1nhcA1 GLN 156 HG3 -0.06 0.08 0.03 -0.04 2.39 2.40 1nhcA1 GLN 156 HE21 -0.02 0.05 0.00 -0.04 6.97 6.96 1nhcA1 GLN 156 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.56 1nhcA1 ALA 157 H -0.09 0.73 0.16 -0.55 8.40 8.66 1nhcA1 ALA 157 HA -0.11 0.01 0.47 -0.75 4.34 3.95 1nhcA1 ALA 157 HB3 -0.17 0.03 0.16 -0.04 1.41 1.40 1nhcA1 ILE 158 H -0.09 0.49 0.19 -0.55 8.25 8.29 1nhcA1 ILE 158 HA 0.10 0.30 1.10 -0.75 4.18 4.92 1nhcA1 ILE 158 HB -0.18 -0.03 0.19 -0.04 1.89 1.84 1nhcA1 ILE 158 HG12 0.11 0.05 -0.22 -0.04 1.49 1.38 1nhcA1 ILE 158 HG13 -0.14 -0.05 -0.23 -0.04 1.21 0.75 1nhcA1 ILE 158 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 1nhcA1 ILE 158 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 1nhcA1 SER 159 H 0.13 0.79 0.32 -0.55 8.46 9.15 1nhcA1 SER 159 HA 0.05 0.20 0.97 -0.75 4.49 4.95 1nhcA1 SER 159 HB2 0.06 -0.03 -0.03 -0.04 3.95 3.92 1nhcA1 SER 159 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.96 1nhcA1 VAL 160 H 0.03 0.74 0.33 -0.55 8.24 8.79 1nhcA1 VAL 160 HA 0.07 0.26 0.88 -0.75 4.13 4.58 1nhcA1 VAL 160 HB -0.02 -0.05 0.12 -0.04 2.12 2.13 1nhcA1 VAL 160 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.73 1nhcA1 VAL 160 HG23 0.05 -0.00 -0.22 -0.04 0.95 0.74 1nhcA1 GLN 161 H 0.02 0.85 0.19 -0.55 8.47 8.98 1nhcA1 GLN 161 HA -0.15 0.33 0.63 -0.75 4.36 4.42 1nhcA1 GLN 161 HB2 -0.65 -0.12 0.22 -0.04 2.15 1.55 1nhcA1 GLN 161 HB3 -0.29 0.02 0.16 -0.04 2.02 1.87 1nhcA1 GLN 161 HG2 -0.26 0.19 0.06 -0.04 2.40 2.34 1nhcA1 GLN 161 HG3 -0.49 -0.08 -0.53 -0.04 2.39 1.25 1nhcA1 GLN 161 HE21 -0.21 -0.02 -0.08 -0.04 6.97 6.63 1nhcA1 GLN 161 HE22 -0.21 -0.01 -0.11 -0.04 7.69 7.31 1nhcA1 ALA 162 H -0.07 0.21 0.14 -0.55 8.40 8.14 1nhcA1 ALA 162 HA 0.00 0.16 0.91 -0.75 4.34 4.66 1nhcA1 ALA 162 HB3 0.01 0.03 -0.16 -0.04 1.41 1.25 1nhcA1 THR 163 H 0.02 0.61 0.34 -0.55 8.28 8.70 1nhcA1 THR 163 HA -0.03 0.26 1.16 -0.75 4.39 5.03 1nhcA1 THR 163 HB 0.02 -0.03 0.24 -0.04 4.32 4.51 1nhcA1 THR 163 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1nhcA1 ASN 164 H -0.03 0.69 0.53 -0.55 8.53 9.17 1nhcA1 ASN 164 HA 0.11 0.14 0.61 -0.75 4.76 4.87 1nhcA1 ASN 164 HB2 0.07 -0.00 0.04 -0.04 2.88 2.95 1nhcA1 ASN 164 HB3 0.07 -0.04 0.22 -0.04 2.79 3.00 1nhcA1 ASN 164 HD21 0.09 0.02 0.07 -0.04 7.03 7.18 1nhcA1 ASN 164 HD22 0.07 -0.03 0.15 -0.04 7.74 7.90 1nhcA1 VAL 165 H -0.07 0.56 0.30 -0.55 8.24 8.49 1nhcA1 VAL 165 HA 0.16 0.37 1.15 -0.75 4.13 5.06 1nhcA1 VAL 165 HB -0.01 -0.09 -0.08 -0.04 2.12 1.89 1nhcA1 VAL 165 HG13 0.20 0.03 -0.28 -0.04 0.97 0.88 1nhcA1 VAL 165 HG23 0.12 -0.04 -0.40 -0.04 0.95 0.59 1nhcA1 HIS 166 H 0.30 0.59 0.41 -0.55 8.41 9.16 1nhcA1 HIS 166 HA 0.14 0.25 1.11 -0.75 4.63 5.37 1nhcA1 HIS 166 HB2 0.09 -0.02 0.22 -0.04 3.26 3.51 1nhcA1 HIS 166 HB3 0.07 0.00 0.05 -0.04 3.20 3.28 1nhcA1 HIS 166 HD2 0.09 0.09 -0.16 -0.04 6.97 6.95 1nhcA1 HIS 166 HE1 -0.49 -0.02 -0.07 -0.04 7.75 7.13 1nhcA1 LEU 167 H -0.01 0.76 0.31 -0.55 8.37 8.89 1nhcA1 LEU 167 HA 0.16 0.16 0.97 -0.75 4.35 4.89 1nhcA1 LEU 167 HB2 -0.45 -0.07 0.18 -0.04 1.64 1.26 1nhcA1 LEU 167 HB3 -0.99 0.00 0.02 -0.04 1.64 0.63 1nhcA1 LEU 167 HG -0.17 0.00 -0.31 -0.04 1.64 1.12 1nhcA1 LEU 167 HD13 -0.22 -0.01 -0.14 -0.04 0.93 0.52 1nhcA1 LEU 167 HD23 -0.15 0.05 -0.22 -0.04 0.89 0.52 1nhcA1 ASN 168 H 0.31 0.88 0.35 -0.55 8.53 9.53 1nhcA1 ASN 168 HA 0.06 0.23 1.17 -0.75 4.76 5.47 1nhcA1 ASN 168 HB2 0.15 0.04 0.15 -0.04 2.88 3.17 1nhcA1 ASN 168 HB3 0.08 0.01 0.01 -0.04 2.79 2.86 1nhcA1 ASN 168 HD21 0.05 -0.00 -0.07 -0.04 7.03 6.96 1nhcA1 ASN 168 HD22 0.06 0.02 -0.06 -0.04 7.74 7.72 1nhcA1 ASP 169 H 0.08 0.65 0.32 -0.55 8.40 8.90 1nhcA1 ASP 169 HA 0.10 0.34 0.40 -0.75 4.63 4.71 1nhcA1 ASP 169 HB2 0.11 -0.07 -0.11 -0.04 2.71 2.59 1nhcA1 ASP 169 HB3 0.08 0.03 0.25 -0.04 2.70 3.02 1nhcA1 PHE 170 H 0.44 0.03 -0.34 -0.55 8.34 7.92 1nhcA1 PHE 170 HA 0.09 0.24 0.55 -0.75 4.62 4.74 1nhcA1 PHE 170 HB2 0.30 -0.10 -0.03 -0.04 3.15 3.28 1nhcA1 PHE 170 HB3 0.14 0.02 -0.16 -0.04 3.06 3.01 1nhcA1 PHE 170 HD2 0.07 0.04 -0.29 -0.04 7.28 7.05 1nhcA1 PHE 170 HE2 0.09 0.06 -0.14 -0.04 7.38 7.34 1nhcA1 PHE 170 HZ -0.10 0.00 -0.09 -0.04 7.32 7.09 1nhcA1 THR 171 H 0.04 0.71 0.37 -0.55 8.28 8.86 1nhcA1 THR 171 HA 0.11 0.19 0.96 -0.75 4.39 4.89 1nhcA1 THR 171 HB 0.03 -0.05 0.26 -0.04 4.32 4.52 1nhcA1 THR 171 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 1nhcA1 ILE 172 H 0.06 0.74 0.28 -0.55 8.25 8.79 1nhcA1 ILE 172 HA -0.03 0.16 0.96 -0.75 4.18 4.51 1nhcA1 ILE 172 HB -0.02 -0.05 0.31 -0.04 1.89 2.09 1nhcA1 ILE 172 HG12 -0.05 0.04 -0.11 -0.04 1.49 1.33 1nhcA1 ILE 172 HG13 0.06 -0.05 -0.37 -0.04 1.21 0.81 1nhcA1 ILE 172 HG23 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1nhcA1 ILE 172 HD13 -0.45 0.01 -0.05 -0.04 0.88 0.35 1nhcA1 ASP 173 H -0.01 0.84 0.23 -0.55 8.40 8.92 1nhcA1 ASP 173 HA 0.01 0.10 1.06 -0.75 4.63 5.05 1nhcA1 ASP 173 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 1nhcA1 ASP 173 HB3 0.03 0.07 0.38 -0.04 2.70 3.14 1nhcA1 ASN 174 H -0.01 0.76 0.30 -0.55 8.53 9.04 1nhcA1 ASN 174 HA 0.12 -0.00 0.97 -0.75 4.76 5.10 1nhcA1 ASN 174 HB2 -0.07 0.24 0.28 -0.04 2.88 3.30 1nhcA1 ASN 174 HB3 -0.09 -0.07 0.24 -0.04 2.79 2.82 1nhcA1 ASN 174 HD21 -0.11 0.02 -0.07 -0.04 7.03 6.82 1nhcA1 ASN 174 HD22 -0.09 0.19 -0.01 -0.04 7.74 7.79 1nhcA1 SER 175 H 0.02 0.11 -0.17 -0.55 8.46 7.89 1nhcA1 SER 175 HA -0.03 0.13 0.22 -0.75 4.49 4.05 1nhcA1 SER 175 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 1nhcA1 SER 175 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1nhcA1 ASP 176 H 0.11 0.10 -0.31 -0.55 8.40 7.75 1nhcA1 ASP 176 HA 0.10 0.10 0.37 -0.75 4.63 4.45 1nhcA1 ASP 176 HB2 0.39 -0.04 -0.02 -0.04 2.71 3.00 1nhcA1 ASP 176 HB3 0.38 0.06 -0.04 -0.04 2.70 3.05 1nhcA1 GLY 177 H -0.19 0.51 -0.47 -0.55 8.43 7.73 1nhcA1 GLY 177 HA2 -1.01 0.03 0.36 -0.51 4.01 2.87 1nhcA1 GLY 177 HA3 -0.96 0.10 0.23 -0.51 4.01 2.87 1nhcA1 ASP 178 H -0.12 0.50 -0.30 -0.55 8.40 7.93 1nhcA1 ASP 178 HA -0.11 0.10 0.42 -0.75 4.63 4.30 1nhcA1 ASP 178 HB2 -0.03 0.03 0.11 -0.04 2.71 2.78 1nhcA1 ASP 178 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1nhcA1 ASP 179 H -0.01 0.20 -0.21 -0.55 8.40 7.83 1nhcA1 ASP 179 HA 0.00 0.23 0.79 -0.75 4.63 4.90 1nhcA1 ASP 179 HB2 0.04 0.02 -0.00 -0.04 2.71 2.73 1nhcA1 ASP 179 HB3 0.03 0.01 0.13 -0.04 2.70 2.83 1nhcA1 ASN 180 H 0.00 0.10 -0.27 -0.55 8.53 7.81 1nhcA1 ASN 180 HA 0.14 0.24 0.85 -0.75 4.76 5.23 1nhcA1 ASN 180 HB2 0.44 0.09 0.02 -0.04 2.88 3.38 1nhcA1 ASN 180 HB3 0.43 0.00 0.13 -0.04 2.79 3.32 1nhcA1 ASN 180 HD21 0.11 -0.04 -0.07 -0.04 7.03 6.99 1nhcA1 ASN 180 HD22 0.18 0.37 0.06 -0.04 7.74 8.31 1nhcA1 GLY 181 H -0.03 0.22 -0.13 -0.55 8.43 7.95 1nhcA1 GLY 181 HA2 -0.00 0.08 0.20 -0.51 4.01 3.78 1nhcA1 GLY 181 HA3 0.12 0.11 0.27 -0.51 4.01 3.99 1nhcA1 GLY 182 H -0.50 0.37 0.10 -0.55 8.43 7.85 1nhcA1 GLY 182 HA2 -1.26 0.10 0.43 -0.51 4.01 2.78 1nhcA1 GLY 182 HA3 -1.10 -0.08 0.24 -0.51 4.01 2.56 1nhcA1 HIS 183 H -0.21 0.39 0.15 -0.55 8.41 8.20 1nhcA1 HIS 183 HA -0.16 0.11 0.54 -0.75 4.63 4.37 1nhcA1 HIS 183 HB2 -0.08 0.13 -0.57 -0.04 3.26 2.70 1nhcA1 HIS 183 HB3 -0.03 -0.13 -0.29 -0.04 3.20 2.71 1nhcA1 HIS 183 HD2 -0.05 0.10 0.04 -0.04 6.97 7.01 1nhcA1 HIS 183 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1nhcA1 ASN 184 H -0.58 0.25 -0.01 -0.55 8.53 7.65 1nhcA1 ASN 184 HA -0.24 -0.00 0.23 -0.75 4.76 4.00 1nhcA1 ASN 184 HB2 -0.03 0.18 0.14 -0.04 2.88 3.13 1nhcA1 ASN 184 HB3 -0.07 0.00 0.19 -0.04 2.79 2.88 1nhcA1 ASN 184 HD21 -0.03 0.11 -0.03 -0.04 7.03 7.04 1nhcA1 ASN 184 HD22 -0.12 -0.05 0.02 -0.04 7.74 7.56 1nhcA1 THR 185 H -0.23 0.01 -0.45 -0.55 8.28 7.06 1nhcA1 THR 185 HA -0.09 0.45 0.13 -0.75 4.39 4.13 1nhcA1 THR 185 HB -0.12 0.02 0.07 -0.04 4.32 4.26 1nhcA1 THR 185 HG23 -0.18 0.06 -0.26 -0.04 1.22 0.80 1nhcA1 ASP 186 H -0.11 0.22 -0.70 -0.55 8.40 7.26 1nhcA1 ASP 186 HA -0.11 0.10 0.02 -0.75 4.63 3.90 1nhcA1 ASP 186 HB2 -0.06 -0.06 -0.17 -0.04 2.71 2.38 1nhcA1 ASP 186 HB3 -0.05 0.06 -0.32 -0.04 2.70 2.36 1nhcA1 GLY 187 H -0.06 0.58 0.17 -0.55 8.43 8.57 1nhcA1 GLY 187 HA2 -0.18 0.02 0.62 -0.51 4.01 3.96 1nhcA1 GLY 187 HA3 -0.06 0.15 0.49 -0.51 4.01 4.08 1nhcA1 PHE 188 H 0.16 0.43 0.20 -0.55 8.34 8.58 1nhcA1 PHE 188 HA -0.01 0.31 1.05 -0.75 4.62 5.21 1nhcA1 PHE 188 HB2 -0.05 -0.09 0.13 -0.04 3.15 3.10 1nhcA1 PHE 188 HB3 -0.06 0.04 -0.09 -0.04 3.06 2.91 1nhcA1 PHE 188 HD2 -0.05 0.06 -0.06 -0.04 7.28 7.19 1nhcA1 PHE 188 HE2 -0.30 -0.01 -0.12 -0.04 7.38 6.90 1nhcA1 PHE 188 HZ -0.16 -0.02 -0.12 -0.04 7.32 6.98 1nhcA1 ASP 189 H 0.05 0.84 0.31 -0.55 8.40 9.05 1nhcA1 ASP 189 HA 0.00 0.21 0.99 -0.75 4.63 5.07 1nhcA1 ASP 189 HB2 0.01 0.03 0.19 -0.04 2.71 2.90 1nhcA1 ASP 189 HB3 -0.01 0.03 0.01 -0.04 2.70 2.68 1nhcA1 ILE 190 H -0.03 0.67 0.41 -0.55 8.25 8.76 1nhcA1 ILE 190 HA -0.04 0.25 1.03 -0.75 4.18 4.67 1nhcA1 ILE 190 HB -0.07 -0.06 0.16 -0.04 1.89 1.88 1nhcA1 ILE 190 HG12 -0.05 0.03 -0.16 -0.04 1.49 1.26 1nhcA1 ILE 190 HG13 0.01 -0.12 -0.59 -0.04 1.21 0.47 1nhcA1 ILE 190 HG23 -0.10 0.03 -0.09 -0.04 0.93 0.73 1nhcA1 ILE 190 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.56 1nhcA1 SER 191 H -0.09 0.71 0.39 -0.55 8.46 8.93 1nhcA1 SER 191 HA -0.07 0.13 0.76 -0.75 4.49 4.55 1nhcA1 SER 191 HB2 -0.08 -0.05 0.10 -0.04 3.95 3.88 1nhcA1 SER 191 HB3 -0.07 0.01 -0.11 -0.04 3.93 3.72 1nhcA1 GLU 192 H -0.07 0.08 0.01 -0.55 8.60 8.08 1nhcA1 GLU 192 HA -0.07 0.00 0.33 -0.75 4.29 3.80 1nhcA1 GLU 192 HB2 -0.13 0.09 -0.40 -0.04 2.09 1.62 1nhcA1 GLU 192 HB3 -0.09 0.03 0.15 -0.04 1.99 2.04 1nhcA1 GLU 192 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 1nhcA1 GLU 192 HG3 -0.08 -0.07 -0.05 -0.04 2.34 2.10 1nhcA1 SER 193 H -0.08 0.05 -0.24 -0.55 8.46 7.65 1nhcA1 SER 193 HA -0.07 0.33 1.11 -0.75 4.49 5.10 1nhcA1 SER 193 HB2 -0.11 -0.10 -0.07 -0.04 3.95 3.63 1nhcA1 SER 193 HB3 -0.11 0.09 0.02 -0.04 3.93 3.88 1nhcA1 THR 194 H -0.08 0.58 0.37 -0.55 8.28 8.60 1nhcA1 THR 194 HA -0.09 0.30 0.99 -0.75 4.39 4.84 1nhcA1 THR 194 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 1nhcA1 THR 194 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.14 1nhcA1 GLY 195 H -0.17 0.69 0.42 -0.55 8.43 8.83 1nhcA1 GLY 195 HA2 -0.42 0.25 0.57 -0.51 4.01 3.90 1nhcA1 GLY 195 HA3 -0.09 -0.05 0.73 -0.51 4.01 4.09 1nhcA1 VAL 196 H -0.57 0.43 0.27 -0.55 8.24 7.82 1nhcA1 VAL 196 HA -0.40 0.24 0.93 -0.75 4.13 4.15 1nhcA1 VAL 196 HB -0.28 -0.06 0.13 -0.04 2.12 1.87 1nhcA1 VAL 196 HG13 -0.22 0.00 -0.17 -0.04 0.97 0.54 1nhcA1 VAL 196 HG23 -0.17 -0.01 -0.26 -0.04 0.95 0.47 1nhcA1 TYR 197 H -0.34 0.76 0.32 -0.55 8.29 8.48 1nhcA1 TYR 197 HA -0.16 0.12 1.00 -0.75 4.56 4.77 1nhcA1 TYR 197 HB2 -0.36 -0.04 0.19 -0.04 3.06 2.81 1nhcA1 TYR 197 HB3 -0.09 0.01 0.00 -0.04 2.98 2.86 1nhcA1 TYR 197 HD2 -0.53 0.06 -0.16 -0.04 7.15 6.48 1nhcA1 TYR 197 HE2 -0.12 0.01 -0.08 -0.04 6.85 6.61 1nhcA1 ILE 198 H -0.15 0.84 0.37 -0.55 8.25 8.75 1nhcA1 ILE 198 HA -0.25 0.27 1.06 -0.75 4.18 4.51 1nhcA1 ILE 198 HB -0.25 -0.03 0.30 -0.04 1.89 1.87 1nhcA1 ILE 198 HG12 -0.60 0.02 -0.04 -0.04 1.49 0.83 1nhcA1 ILE 198 HG13 -0.33 -0.05 -0.19 -0.04 1.21 0.60 1nhcA1 ILE 198 HG23 -0.63 -0.01 -0.06 -0.04 0.93 0.19 1nhcA1 ILE 198 HD13 -0.68 -0.01 -0.08 -0.04 0.88 0.07 1nhcA1 SER 199 H -0.15 0.61 0.36 -0.55 8.46 8.74 1nhcA1 SER 199 HA -0.23 0.28 1.09 -0.75 4.49 4.87 1nhcA1 SER 199 HB2 -0.03 0.00 -0.17 -0.04 3.95 3.72 1nhcA1 SER 199 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 1nhcA1 GLY 200 H -0.21 0.56 0.28 -0.55 8.43 8.52 1nhcA1 GLY 200 HA2 -0.08 0.44 0.50 -0.51 4.01 4.36 1nhcA1 GLY 200 HA3 -0.03 -0.06 0.41 -0.51 4.01 3.82 1nhcA1 ALA 201 H -0.27 0.00 -0.26 -0.55 8.40 7.32 1nhcA1 ALA 201 HA 0.15 0.31 0.69 -0.75 4.34 4.74 1nhcA1 ALA 201 HB3 0.16 -0.02 -0.06 -0.04 1.41 1.45 1nhcA1 THR 202 H 0.17 0.67 0.35 -0.55 8.28 8.92 1nhcA1 THR 202 HA 0.11 0.24 1.00 -0.75 4.39 4.98 1nhcA1 THR 202 HB 0.08 -0.02 0.29 -0.04 4.32 4.63 1nhcA1 THR 202 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.13 1nhcA1 VAL 203 H 0.12 0.70 0.34 -0.55 8.24 8.85 1nhcA1 VAL 203 HA 0.06 0.24 1.09 -0.75 4.13 4.77 1nhcA1 VAL 203 HB 0.11 -0.09 0.24 -0.04 2.12 2.34 1nhcA1 VAL 203 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 1nhcA1 VAL 203 HG23 0.25 0.02 -0.17 -0.04 0.95 1.01 1nhcA1 LYS 204 H 0.01 0.61 0.36 -0.55 8.42 8.85 1nhcA1 LYS 204 HA 0.00 0.28 0.96 -0.75 4.32 4.81 1nhcA1 LYS 204 HB2 0.01 -0.22 0.33 -0.04 1.87 1.94 1nhcA1 LYS 204 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 1nhcA1 LYS 204 HG2 0.02 0.07 -0.04 -0.04 1.46 1.46 1nhcA1 LYS 204 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.22 1nhcA1 LYS 204 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 1nhcA1 LYS 204 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1nhcA1 LYS 204 HE2 0.03 0.03 -0.05 -0.04 2.99 2.95 1nhcA1 LYS 204 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1nhcA1 ASN 205 H -0.04 0.61 0.23 -0.55 8.53 8.78 1nhcA1 ASN 205 HA -0.11 0.12 0.52 -0.75 4.76 4.53 1nhcA1 ASN 205 HB2 -0.14 -0.05 0.07 -0.04 2.88 2.72 1nhcA1 ASN 205 HB3 -0.08 0.08 -0.40 -0.04 2.79 2.34 1nhcA1 ASN 205 HD21 -0.09 0.18 -0.63 -0.04 7.03 6.45 1nhcA1 ASN 205 HD22 -0.11 0.44 -0.28 -0.04 7.74 7.76 1nhcA1 GLN 206 H -0.20 0.06 -0.04 -0.55 8.47 7.75 1nhcA1 GLN 206 HA -0.16 0.43 0.78 -0.75 4.36 4.65 1nhcA1 GLN 206 HB2 -0.27 -0.20 -0.25 -0.04 2.15 1.39 1nhcA1 GLN 206 HB3 -0.19 0.09 0.07 -0.04 2.02 1.95 1nhcA1 GLN 206 HG2 -0.22 0.28 -0.21 -0.04 2.40 2.22 1nhcA1 GLN 206 HG3 -0.16 0.12 -0.21 -0.04 2.39 2.11 1nhcA1 GLN 206 HE21 -0.21 0.39 -0.17 -0.04 6.97 6.94 1nhcA1 GLN 206 HE22 -0.16 0.13 -0.37 -0.04 7.69 7.25 1nhcA1 ASP 207 H -0.24 0.17 -0.20 -0.55 8.40 7.58 1nhcA1 ASP 207 HA -1.15 0.23 0.42 -0.75 4.63 3.38 1nhcA1 ASP 207 HB2 -0.39 -0.17 -0.38 -0.04 2.71 1.73 1nhcA1 ASP 207 HB3 -0.24 0.03 -0.20 -0.04 2.70 2.25 1nhcA1 ASP 208 H -0.12 0.19 -0.03 -0.55 8.40 7.89 1nhcA1 ASP 208 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1nhcA1 ASP 208 HB2 -0.05 -0.08 -0.11 -0.04 2.71 2.43 1nhcA1 ASP 208 HB3 -0.04 0.20 -0.42 -0.04 2.70 2.40 1nhcA1 CYS 209 H -0.04 0.46 0.28 -0.55 8.50 8.66 1nhcA1 CYS 209 HA 0.00 0.02 0.55 -0.75 4.58 4.40 1nhcA1 CYS 209 HB2 -0.03 -0.10 0.11 -0.04 2.97 2.91 1nhcA1 CYS 209 HB3 -0.14 0.03 0.03 -0.04 2.97 2.85 1nhcA1 ILE 210 H -0.12 0.33 0.22 -0.55 8.25 8.13 1nhcA1 ILE 210 HA 0.04 0.20 0.79 -0.75 4.18 4.45 1nhcA1 ILE 210 HB -0.13 0.07 0.02 -0.04 1.89 1.82 1nhcA1 ILE 210 HG12 -0.39 -0.12 0.05 -0.04 1.49 1.00 1nhcA1 ILE 210 HG13 -0.18 0.08 -0.20 -0.04 1.21 0.86 1nhcA1 ILE 210 HG23 -0.33 -0.02 -0.20 -0.04 0.93 0.34 1nhcA1 ILE 210 HD13 -0.40 0.01 -0.15 -0.04 0.88 0.30 1nhcA1 ALA 211 H -0.01 0.77 0.30 -0.55 8.40 8.91 1nhcA1 ALA 211 HA -0.06 0.28 0.73 -0.75 4.34 4.54 1nhcA1 ALA 211 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1nhcA1 ILE 212 H -0.07 0.57 0.21 -0.55 8.25 8.42 1nhcA1 ILE 212 HA -0.06 0.15 0.98 -0.75 4.18 4.49 1nhcA1 ILE 212 HB -0.08 -0.06 0.22 -0.04 1.89 1.94 1nhcA1 ILE 212 HG12 -0.10 0.01 -0.10 -0.04 1.49 1.26 1nhcA1 ILE 212 HG13 -0.10 -0.01 -0.14 -0.04 1.21 0.92 1nhcA1 ILE 212 HG23 -0.08 0.00 -0.24 -0.04 0.93 0.57 1nhcA1 ILE 212 HD13 -0.13 -0.00 -0.14 -0.04 0.88 0.56 1nhcA1 ASN 213 H -0.05 0.61 0.31 -0.55 8.53 8.85 1nhcA1 ASN 213 HA -0.05 0.10 0.58 -0.75 4.76 4.64 1nhcA1 ASN 213 HB2 -0.05 0.00 0.13 -0.04 2.88 2.92 1nhcA1 ASN 213 HB3 -0.04 0.01 0.11 -0.04 2.79 2.83 1nhcA1 ASN 213 HD21 -0.04 -0.05 -0.08 -0.04 7.03 6.81 1nhcA1 ASN 213 HD22 -0.04 0.04 -0.08 -0.04 7.74 7.61 1nhcA1 SER 214 H -0.06 0.48 0.23 -0.55 8.46 8.57 1nhcA1 SER 214 HA -0.05 0.14 0.19 -0.75 4.49 4.02 1nhcA1 SER 214 HB2 -0.05 0.01 0.08 -0.04 3.95 3.96 1nhcA1 SER 214 HB3 -0.04 0.30 -0.06 -0.04 3.93 4.09 1nhcA1 GLY 215 H -0.05 0.73 0.42 -0.55 8.43 8.98 1nhcA1 GLY 215 HA2 -0.07 0.07 0.46 -0.51 4.01 3.96 1nhcA1 GLY 215 HA3 -0.09 0.09 0.58 -0.51 4.01 4.08 1nhcA1 GLU 216 H -0.08 0.62 0.36 -0.55 8.60 8.95 1nhcA1 GLU 216 HA -0.06 0.43 1.11 -0.75 4.29 5.01 1nhcA1 GLU 216 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.14 1nhcA1 GLU 216 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 1nhcA1 GLU 216 HG2 -0.04 0.10 -0.46 -0.04 2.34 1.89 1nhcA1 GLU 216 HG3 -0.04 -0.01 -0.10 -0.04 2.34 2.14 1nhcA1 SER 217 H -0.07 0.59 0.46 -0.55 8.46 8.90 1nhcA1 SER 217 HA -0.06 0.26 0.58 -0.75 4.49 4.53 1nhcA1 SER 217 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.91 1nhcA1 SER 217 HB3 0.01 -0.01 0.22 -0.04 3.93 4.11 1nhcA1 ILE 218 H -0.12 0.48 0.26 -0.55 8.25 8.32 1nhcA1 ILE 218 HA -0.30 0.20 0.99 -0.75 4.18 4.32 1nhcA1 ILE 218 HB -0.14 -0.07 0.02 -0.04 1.89 1.67 1nhcA1 ILE 218 HG12 -0.13 -0.03 -0.50 -0.04 1.49 0.79 1nhcA1 ILE 218 HG13 -0.12 0.01 -0.23 -0.04 1.21 0.82 1nhcA1 ILE 218 HG23 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1nhcA1 ILE 218 HD13 -0.18 0.01 -0.30 -0.04 0.88 0.37 1nhcA1 SER 219 H -0.23 0.74 0.50 -0.55 8.46 8.93 1nhcA1 SER 219 HA -0.07 0.29 1.24 -0.75 4.49 5.20 1nhcA1 SER 219 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1nhcA1 SER 219 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.88 1nhcA1 PHE 220 H 0.03 0.68 0.42 -0.55 8.34 8.92 1nhcA1 PHE 220 HA -0.16 0.22 0.89 -0.75 4.62 4.81 1nhcA1 PHE 220 HB2 -0.21 0.01 -0.08 -0.04 3.15 2.84 1nhcA1 PHE 220 HB3 -0.15 -0.04 0.14 -0.04 3.06 2.97 1nhcA1 PHE 220 HD2 -0.22 -0.01 -0.14 -0.04 7.28 6.88 1nhcA1 PHE 220 HE2 -0.05 -0.00 -0.15 -0.04 7.38 7.14 1nhcA1 PHE 220 HZ 0.02 0.01 -0.18 -0.04 7.32 7.13 1nhcA1 THR 221 H -0.39 0.62 0.37 -0.55 8.28 8.33 1nhcA1 THR 221 HA -0.08 0.43 1.00 -0.75 4.39 4.99 1nhcA1 THR 221 HB -0.06 -0.02 -0.17 -0.04 4.32 4.03 1nhcA1 THR 221 HG23 -0.09 0.02 -0.04 -0.04 1.22 1.07 1nhcA1 GLY 222 H -0.07 0.49 0.33 -0.55 8.43 8.63 1nhcA1 GLY 222 HA2 -0.05 0.27 0.59 -0.51 4.01 4.31 1nhcA1 GLY 222 HA3 -0.09 -0.07 0.53 -0.51 4.01 3.87 1nhcA1 GLY 223 H -0.10 0.09 -0.11 -0.55 8.43 7.77 1nhcA1 GLY 223 HA2 -0.12 0.30 0.76 -0.51 4.01 4.45 1nhcA1 GLY 223 HA3 -0.10 -0.07 0.20 -0.51 4.01 3.54 1nhcA1 THR 224 H 0.11 0.77 0.35 -0.55 8.28 8.96 1nhcA1 THR 224 HA 0.08 0.11 1.03 -0.75 4.39 4.86 1nhcA1 THR 224 HB 0.07 -0.03 0.29 -0.04 4.32 4.61 1nhcA1 THR 224 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.13 1nhcA1 CYS 225 H 0.09 0.78 0.34 -0.55 8.50 9.16 1nhcA1 CYS 225 HA 0.09 0.21 1.04 -0.75 4.58 5.16 1nhcA1 CYS 225 HB2 0.05 0.04 0.30 -0.04 2.97 3.33 1nhcA1 CYS 225 HB3 0.03 -0.10 0.10 -0.04 2.97 2.95 1nhcA1 SER 226 H 0.03 0.75 0.52 -0.55 8.46 9.21 1nhcA1 SER 226 HA 0.02 0.28 0.83 -0.75 4.49 4.87 1nhcA1 SER 226 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 1nhcA1 SER 226 HB3 0.02 0.01 -0.08 -0.04 3.93 3.84 1nhcA1 GLY 227 H 0.01 0.58 0.18 -0.55 8.43 8.65 1nhcA1 GLY 227 HA2 -0.01 0.20 0.54 -0.51 4.01 4.23 1nhcA1 GLY 227 HA3 -0.02 0.03 0.50 -0.51 4.01 4.01 1nhcA1 GLY 228 H -0.00 -0.06 -0.54 -0.55 8.43 7.28 1nhcA1 GLY 228 HA2 -0.07 0.29 0.13 -0.51 4.01 3.85 1nhcA1 GLY 228 HA3 -0.07 0.07 0.12 -0.51 4.01 3.61 1nhcA1 HIS 229 H 0.01 0.47 -0.28 -0.55 8.41 8.07 1nhcA1 HIS 229 HA -0.01 0.08 0.92 -0.75 4.63 4.86 1nhcA1 HIS 229 HB2 -0.04 -0.11 -0.37 -0.04 3.26 2.70 1nhcA1 HIS 229 HB3 -0.01 0.05 -0.03 -0.04 3.20 3.17 1nhcA1 HIS 229 HD2 -0.03 0.21 -0.55 -0.04 6.97 6.56 1nhcA1 HIS 229 HE1 -0.06 0.03 -0.01 -0.04 7.75 7.67 1nhcA1 GLY 230 H 0.03 -0.02 -0.02 -0.55 8.43 7.87 1nhcA1 GLY 230 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 1nhcA1 GLY 230 HA3 0.01 0.32 0.28 -0.51 4.01 4.12 1nhcA1 LEU 231 H -0.02 0.74 0.16 -0.55 8.37 8.69 1nhcA1 LEU 231 HA -0.15 -0.04 0.73 -0.75 4.35 4.14 1nhcA1 LEU 231 HB2 0.04 0.13 0.25 -0.04 1.64 2.02 1nhcA1 LEU 231 HB3 -0.04 0.00 0.01 -0.04 1.64 1.57 1nhcA1 LEU 231 HG -0.10 -0.08 -0.13 -0.04 1.64 1.29 1nhcA1 LEU 231 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1nhcA1 LEU 231 HD23 -0.66 -0.02 -0.10 -0.04 0.89 0.08 1nhcA1 SER 232 H -0.08 0.55 0.27 -0.55 8.46 8.65 1nhcA1 SER 232 HA -0.00 0.32 1.07 -0.75 4.49 5.12 1nhcA1 SER 232 HB2 -0.04 0.01 0.03 -0.04 3.95 3.90 1nhcA1 SER 232 HB3 -0.05 0.07 -0.22 -0.04 3.93 3.68 1nhcA1 ILE 233 H 0.01 0.78 0.41 -0.55 8.25 8.89 1nhcA1 ILE 233 HA -0.05 0.04 0.82 -0.75 4.18 4.24 1nhcA1 ILE 233 HB -0.01 -0.07 0.27 -0.04 1.89 2.05 1nhcA1 ILE 233 HG12 0.07 0.02 -0.04 -0.04 1.49 1.50 1nhcA1 ILE 233 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.11 1nhcA1 ILE 233 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 1nhcA1 ILE 233 HD13 -0.10 -0.00 -0.06 -0.04 0.88 0.68 1nhcA1 GLY 234 H -0.06 0.63 -0.01 -0.55 8.43 8.45 1nhcA1 GLY 234 HA2 -0.06 0.16 -0.24 -0.51 4.01 3.36 1nhcA1 GLY 234 HA3 -0.09 0.21 0.72 -0.51 4.01 4.35 1nhcA1 SER 235 H -0.10 0.02 -0.02 -0.55 8.46 7.82 1nhcA1 SER 235 HA -0.14 0.24 0.29 -0.75 4.49 4.12 1nhcA1 SER 235 HB2 -0.05 0.03 -0.04 -0.04 3.95 3.85 1nhcA1 SER 235 HB3 -0.06 0.01 -0.17 -0.04 3.93 3.68 1nhcA1 VAL 236 H -0.04 0.33 0.32 -0.55 8.24 8.30 1nhcA1 VAL 236 HA -0.03 0.30 1.10 -0.75 4.13 4.75 1nhcA1 VAL 236 HB -0.01 -0.07 0.14 -0.04 2.12 2.14 1nhcA1 VAL 236 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.83 1nhcA1 VAL 236 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 1nhcA1 GLY 237 H -0.01 0.21 0.17 -0.55 8.43 8.24 1nhcA1 GLY 237 HA2 -0.00 0.14 0.39 -0.51 4.01 4.03 1nhcA1 GLY 237 HA3 0.01 0.15 0.83 -0.51 4.01 4.49 1nhcA1 GLY 238 H -0.00 0.18 0.18 -0.55 8.43 8.25 1nhcA1 GLY 238 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1nhcA1 GLY 238 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1nhcA1 ARG 239 H -0.01 -0.02 -0.48 -0.55 8.46 7.39 1nhcA1 ARG 239 HA -0.01 0.27 0.90 -0.75 4.34 4.75 1nhcA1 ARG 239 HB2 -0.02 0.14 -0.04 -0.04 1.90 1.94 1nhcA1 ARG 239 HB3 -0.02 -0.20 0.17 -0.04 1.80 1.71 1nhcA1 ARG 239 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.57 1nhcA1 ARG 239 HG3 -0.01 0.19 -0.18 -0.04 1.67 1.63 1nhcA1 ARG 239 HD2 -0.03 0.06 0.01 -0.04 3.22 3.23 1nhcA1 ARG 239 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.08 1nhcA1 ASP 240 H -0.02 0.16 0.13 -0.55 8.40 8.12 1nhcA1 ASP 240 HA -0.02 0.13 0.47 -0.75 4.63 4.46 1nhcA1 ASP 240 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 1nhcA1 ASP 240 HB3 -0.02 0.02 0.04 -0.04 2.70 2.69 1nhcA1 ASP 241 H -0.03 0.14 -0.17 -0.55 8.40 7.79 1nhcA1 ASP 241 HA -0.02 0.17 0.79 -0.75 4.63 4.81 1nhcA1 ASP 241 HB2 -0.04 0.09 -0.09 -0.04 2.71 2.63 1nhcA1 ASP 241 HB3 -0.04 -0.06 0.11 -0.04 2.70 2.66 1nhcA1 ASN 242 H -0.02 0.20 0.10 -0.55 8.53 8.26 1nhcA1 ASN 242 HA -0.02 0.25 0.93 -0.75 4.76 5.16 1nhcA1 ASN 242 HB2 -0.01 0.03 0.16 -0.04 2.88 3.03 1nhcA1 ASN 242 HB3 -0.01 0.05 0.36 -0.04 2.79 3.14 1nhcA1 ASN 242 HD21 -0.01 0.31 -0.07 -0.04 7.03 7.22 1nhcA1 ASN 242 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 1nhcA1 THR 243 H -0.03 0.09 0.03 -0.55 8.28 7.83 1nhcA1 THR 243 HA -0.02 0.35 1.16 -0.75 4.39 5.12 1nhcA1 THR 243 HB -0.03 -0.08 0.16 -0.04 4.32 4.34 1nhcA1 THR 243 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 1nhcA1 VAL 244 H -0.02 0.75 0.45 -0.55 8.24 8.87 1nhcA1 VAL 244 HA -0.05 0.25 1.04 -0.75 4.13 4.61 1nhcA1 VAL 244 HB -0.03 -0.06 0.20 -0.04 2.12 2.19 1nhcA1 VAL 244 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.69 1nhcA1 VAL 244 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.57 1nhcA1 LYS 245 H -0.05 0.67 0.34 -0.55 8.42 8.82 1nhcA1 LYS 245 HA -0.03 0.43 0.93 -0.75 4.32 4.89 1nhcA1 LYS 245 HB2 -0.02 0.00 -0.24 -0.04 1.87 1.57 1nhcA1 LYS 245 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 1nhcA1 LYS 245 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1nhcA1 LYS 245 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 1nhcA1 LYS 245 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.58 1nhcA1 LYS 245 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 1nhcA1 LYS 245 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1nhcA1 LYS 245 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1nhcA1 ASN 246 H -0.04 0.53 0.42 -0.55 8.53 8.89 1nhcA1 ASN 246 HA -0.04 0.21 0.60 -0.75 4.76 4.77 1nhcA1 ASN 246 HB2 -0.02 -0.00 -0.03 -0.04 2.88 2.78 1nhcA1 ASN 246 HB3 -0.04 -0.13 0.34 -0.04 2.79 2.92 1nhcA1 ASN 246 HD21 0.00 0.03 0.03 -0.04 7.03 7.04 1nhcA1 ASN 246 HD22 -0.01 -0.03 0.10 -0.04 7.74 7.76 1nhcA1 VAL 247 H -0.08 0.63 0.41 -0.55 8.24 8.64 1nhcA1 VAL 247 HA -0.11 0.31 1.07 -0.75 4.13 4.64 1nhcA1 VAL 247 HB -0.15 -0.07 0.10 -0.04 2.12 1.97 1nhcA1 VAL 247 HG13 -0.20 0.00 -0.20 -0.04 0.97 0.53 1nhcA1 VAL 247 HG23 -0.10 -0.02 -0.27 -0.04 0.95 0.52 1nhcA1 THR 248 H -0.11 0.68 0.43 -0.55 8.28 8.73 1nhcA1 THR 248 HA -0.16 0.24 1.17 -0.75 4.39 4.88 1nhcA1 THR 248 HB -0.05 -0.03 0.18 -0.04 4.32 4.37 1nhcA1 THR 248 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 1nhcA1 ILE 249 H -0.30 0.86 0.37 -0.55 8.25 8.63 1nhcA1 ILE 249 HA -0.02 0.26 1.03 -0.75 4.18 4.69 1nhcA1 ILE 249 HB -0.74 -0.00 0.19 -0.04 1.89 1.29 1nhcA1 ILE 249 HG12 -0.19 0.00 -0.09 -0.04 1.49 1.17 1nhcA1 ILE 249 HG13 -0.31 -0.08 -0.40 -0.04 1.21 0.38 1nhcA1 ILE 249 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1nhcA1 ILE 249 HD13 -0.44 -0.01 -0.19 -0.04 0.88 0.21 1nhcA1 SER 250 H 0.05 0.66 0.44 -0.55 8.46 9.06 1nhcA1 SER 250 HA 0.02 0.27 1.07 -0.75 4.49 5.09 1nhcA1 SER 250 HB2 -0.01 0.04 0.11 -0.04 3.95 4.04 1nhcA1 SER 250 HB3 -0.03 -0.05 -0.29 -0.04 3.93 3.51 1nhcA1 ASP 251 H 0.01 0.60 0.43 -0.55 8.40 8.89 1nhcA1 ASP 251 HA 0.01 0.18 0.58 -0.75 4.63 4.64 1nhcA1 ASP 251 HB2 -0.02 -0.10 0.03 -0.04 2.71 2.58 1nhcA1 ASP 251 HB3 -0.01 0.01 0.29 -0.04 2.70 2.95 1nhcA1 SER 252 H 0.05 0.38 0.25 -0.55 8.46 8.59 1nhcA1 SER 252 HA 0.06 0.25 1.08 -0.75 4.49 5.12 1nhcA1 SER 252 HB2 0.17 -0.05 -0.15 -0.04 3.95 3.88 1nhcA1 SER 252 HB3 0.25 0.06 -0.01 -0.04 3.93 4.19 1nhcA1 THR 253 H 0.08 0.70 0.43 -0.55 8.28 8.95 1nhcA1 THR 253 HA 0.04 0.28 1.28 -0.75 4.39 5.24 1nhcA1 THR 253 HB 0.03 0.02 0.11 -0.04 4.32 4.44 1nhcA1 THR 253 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.10 1nhcA1 VAL 254 H 0.03 0.65 0.37 -0.55 8.24 8.74 1nhcA1 VAL 254 HA 0.04 0.21 0.96 -0.75 4.13 4.59 1nhcA1 VAL 254 HB 0.02 -0.03 0.14 -0.04 2.12 2.20 1nhcA1 VAL 254 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 1nhcA1 VAL 254 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1nhcA1 SER 255 H 0.03 0.65 0.33 -0.55 8.46 8.91 1nhcA1 SER 255 HA 0.01 0.28 1.14 -0.75 4.49 5.18 1nhcA1 SER 255 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 1nhcA1 SER 255 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1nhcA1 ASN 256 H 0.01 0.53 0.22 -0.55 8.53 8.74 1nhcA1 ASN 256 HA 0.01 0.27 0.39 -0.75 4.76 4.67 1nhcA1 ASN 256 HB2 0.01 -0.04 0.05 -0.04 2.88 2.86 1nhcA1 ASN 256 HB3 0.00 0.05 0.22 -0.04 2.79 3.03 1nhcA1 ASN 256 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1nhcA1 ASN 256 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1nhcA1 SER 257 H 0.01 0.17 -0.29 -0.55 8.46 7.81 1nhcA1 SER 257 HA 0.04 0.38 0.55 -0.75 4.49 4.71 1nhcA1 SER 257 HB2 0.02 0.06 -0.35 -0.04 3.95 3.65 1nhcA1 SER 257 HB3 0.04 -0.09 -0.41 -0.04 3.93 3.43 1nhcA1 ALA 258 H 0.08 0.72 0.21 -0.55 8.40 8.87 1nhcA1 ALA 258 HA -0.02 -0.05 0.50 -0.75 4.34 4.02 1nhcA1 ALA 258 HB3 -0.07 0.02 0.07 -0.04 1.41 1.38 1nhcA1 ASN 259 H 0.04 0.13 -0.30 -0.55 8.53 7.85 1nhcA1 ASN 259 HA 0.07 0.37 0.84 -0.75 4.76 5.29 1nhcA1 ASN 259 HB2 0.03 0.18 -0.27 -0.04 2.88 2.79 1nhcA1 ASN 259 HB3 0.07 0.04 -0.17 -0.04 2.79 2.68 1nhcA1 ASN 259 HD21 -0.08 -0.03 -0.14 -0.04 7.03 6.75 1nhcA1 ASN 259 HD22 0.02 0.46 -0.01 -0.04 7.74 8.16 1nhcA1 GLY 260 H 0.03 0.59 0.17 -0.55 8.43 8.67 1nhcA1 GLY 260 HA2 -0.00 0.00 0.66 -0.51 4.01 4.17 1nhcA1 GLY 260 HA3 -0.02 0.13 0.41 -0.51 4.01 4.02 1nhcA1 VAL 261 H -0.09 0.61 0.35 -0.55 8.24 8.56 1nhcA1 VAL 261 HA -0.19 0.19 0.76 -0.75 4.13 4.14 1nhcA1 VAL 261 HB -0.34 -0.06 0.17 -0.04 2.12 1.85 1nhcA1 VAL 261 HG13 -1.41 -0.00 -0.20 -0.04 0.97 -0.68 1nhcA1 VAL 261 HG23 -0.32 -0.00 -0.08 -0.04 0.95 0.51 1nhcA1 ARG 262 H -0.10 0.61 0.28 -0.55 8.46 8.70 1nhcA1 ARG 262 HA -0.10 0.29 0.99 -0.75 4.34 4.76 1nhcA1 ARG 262 HB2 -0.03 -0.01 -0.32 -0.04 1.90 1.50 1nhcA1 ARG 262 HB3 -0.04 -0.03 -0.18 -0.04 1.80 1.51 1nhcA1 ARG 262 HG2 -0.07 -0.04 -0.36 -0.04 1.67 1.15 1nhcA1 ARG 262 HG3 -0.06 0.13 -0.11 -0.04 1.67 1.59 1nhcA1 ARG 262 HD2 -0.04 -0.03 -0.20 -0.04 3.22 2.91 1nhcA1 ARG 262 HD3 0.01 -0.01 -0.18 -0.04 3.22 3.00 1nhcA1 ILE 263 H -0.07 0.58 0.40 -0.55 8.25 8.61 1nhcA1 ILE 263 HA -0.04 0.27 0.75 -0.75 4.18 4.41 1nhcA1 ILE 263 HB -0.03 -0.09 0.15 -0.04 1.89 1.88 1nhcA1 ILE 263 HG12 0.03 0.04 0.00 -0.04 1.49 1.52 1nhcA1 ILE 263 HG13 -0.07 -0.08 -0.37 -0.04 1.21 0.65 1nhcA1 ILE 263 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.70 1nhcA1 ILE 263 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.61 1nhcA1 LYS 264 H -0.08 0.74 0.24 -0.55 8.42 8.77 1nhcA1 LYS 264 HA -0.05 0.28 1.17 -0.75 4.32 4.97 1nhcA1 LYS 264 HB2 -0.29 -0.06 0.03 -0.04 1.87 1.51 1nhcA1 LYS 264 HB3 -0.60 -0.03 -0.09 -0.04 1.79 1.04 1nhcA1 LYS 264 HG2 -0.22 0.02 -0.18 -0.04 1.46 1.03 1nhcA1 LYS 264 HG3 -0.18 -0.03 -0.36 -0.04 1.46 0.86 1nhcA1 LYS 264 HD2 -1.27 -0.00 -0.18 -0.04 1.69 0.19 1nhcA1 LYS 264 HD3 -0.24 0.02 -0.20 -0.04 1.68 1.21 1nhcA1 LYS 264 HE2 -0.22 0.08 -0.39 -0.04 2.99 2.42 1nhcA1 LYS 264 HE3 -0.46 -0.09 -0.21 -0.04 2.99 2.18 1nhcA1 THR 265 H 0.05 0.56 0.38 -0.55 8.28 8.72 1nhcA1 THR 265 HA 0.00 0.03 0.94 -0.75 4.39 4.60 1nhcA1 THR 265 HB 0.03 0.09 0.05 -0.04 4.32 4.44 1nhcA1 THR 265 HG23 0.02 0.02 -0.28 -0.04 1.22 0.94 1nhcA1 ILE 266 H 0.04 0.60 0.22 -0.55 8.25 8.57 1nhcA1 ILE 266 HA 0.18 0.05 0.53 -0.75 4.18 4.19 1nhcA1 ILE 266 HB 0.05 -0.02 0.05 -0.04 1.89 1.92 1nhcA1 ILE 266 HG12 0.11 -0.09 -0.24 -0.04 1.49 1.23 1nhcA1 ILE 266 HG13 0.04 -0.09 -0.22 -0.04 1.21 0.90 1nhcA1 ILE 266 HG23 0.09 0.08 -0.14 -0.04 0.93 0.91 1nhcA1 ILE 266 HD13 0.03 0.02 -0.29 -0.04 0.88 0.59 1nhcA1 TYR 267 H 0.24 0.80 0.22 -0.55 8.29 9.00 1nhcA1 TYR 267 HA 0.03 0.01 0.44 -0.75 4.56 4.28 1nhcA1 TYR 267 HB2 0.02 -0.04 -0.07 -0.04 3.06 2.93 1nhcA1 TYR 267 HB3 0.02 -0.00 0.02 -0.04 2.98 2.98 1nhcA1 TYR 267 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1nhcA1 TYR 267 HE2 0.00 0.04 -0.15 -0.04 6.85 6.70 1nhcA1 LYS 268 H -0.33 0.04 0.21 -0.55 8.42 7.79 1nhcA1 LYS 268 HA -0.29 -0.07 0.38 -0.75 4.32 3.59 1nhcA1 LYS 268 HB2 -0.41 0.14 -0.47 -0.04 1.87 1.09 1nhcA1 LYS 268 HB3 -0.22 0.01 0.18 -0.04 1.79 1.72 1nhcA1 LYS 268 HG2 -0.40 -0.02 0.07 -0.04 1.46 1.07 1nhcA1 LYS 268 HG3 -1.51 -0.03 -0.04 -0.04 1.46 -0.17 1nhcA1 LYS 268 HD2 -0.19 0.01 -0.05 -0.04 1.69 1.42 1nhcA1 LYS 268 HD3 -0.16 0.03 -0.02 -0.04 1.68 1.49 1nhcA1 LYS 268 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 1nhcA1 LYS 268 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.84 1nhcA1 GLU 269 H -0.04 0.37 -0.36 -0.55 8.60 8.01 1nhcA1 GLU 269 HA -0.04 0.20 0.95 -0.75 4.29 4.66 1nhcA1 GLU 269 HB2 0.00 0.10 0.03 -0.04 2.09 2.18 1nhcA1 GLU 269 HB3 -0.01 -0.19 0.22 -0.04 1.99 1.97 1nhcA1 GLU 269 HG2 -0.00 0.20 -0.29 -0.04 2.34 2.20 1nhcA1 GLU 269 HG3 0.02 -0.05 -0.14 -0.04 2.34 2.13 1nhcA1 THR 270 H -0.01 0.11 0.21 -0.55 8.28 8.03 1nhcA1 THR 270 HA -0.01 0.36 0.86 -0.75 4.39 4.85 1nhcA1 THR 270 HB -0.01 0.06 0.16 -0.04 4.32 4.49 1nhcA1 THR 270 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 1nhcA1 GLY 271 H -0.00 0.63 0.40 -0.55 8.43 8.91 1nhcA1 GLY 271 HA2 -0.01 -0.07 0.34 -0.51 4.01 3.77 1nhcA1 GLY 271 HA3 -0.00 0.14 0.63 -0.51 4.01 4.26 1nhcA1 ASP 272 H -0.00 0.56 0.37 -0.55 8.40 8.78 1nhcA1 ASP 272 HA 0.01 0.21 0.78 -0.75 4.63 4.88 1nhcA1 ASP 272 HB2 0.00 0.02 -0.25 -0.04 2.71 2.44 1nhcA1 ASP 272 HB3 -0.00 -0.10 0.06 -0.04 2.70 2.62 1nhcA1 VAL 273 H 0.03 0.77 0.29 -0.55 8.24 8.77 1nhcA1 VAL 273 HA -0.01 0.22 1.02 -0.75 4.13 4.62 1nhcA1 VAL 273 HB 0.04 0.03 0.22 -0.04 2.12 2.36 1nhcA1 VAL 273 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1nhcA1 VAL 273 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 1nhcA1 SER 274 H -0.01 0.62 0.31 -0.55 8.46 8.83 1nhcA1 SER 274 HA 0.02 0.38 0.87 -0.75 4.49 5.01 1nhcA1 SER 274 HB2 0.03 -0.03 0.05 -0.04 3.95 3.97 1nhcA1 SER 274 HB3 0.03 0.02 -0.36 -0.04 3.93 3.58 1nhcA1 GLU 275 H 0.01 0.42 0.33 -0.55 8.60 8.81 1nhcA1 GLU 275 HA -0.01 0.19 0.53 -0.75 4.29 4.25 1nhcA1 GLU 275 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.02 1nhcA1 GLU 275 HB3 -0.02 -0.24 0.47 -0.04 1.99 2.15 1nhcA1 GLU 275 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.39 1nhcA1 GLU 275 HG3 -0.01 0.05 0.10 -0.04 2.34 2.44 1nhcA1 ILE 276 H -0.06 0.43 0.24 -0.55 8.25 8.31 1nhcA1 ILE 276 HA -0.12 0.20 0.99 -0.75 4.18 4.50 1nhcA1 ILE 276 HB -0.09 -0.07 0.03 -0.04 1.89 1.72 1nhcA1 ILE 276 HG12 -0.05 -0.07 -0.46 -0.04 1.49 0.86 1nhcA1 ILE 276 HG13 -0.05 -0.00 -0.20 -0.04 1.21 0.91 1nhcA1 ILE 276 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.62 1nhcA1 ILE 276 HD13 -0.07 0.01 -0.26 -0.04 0.88 0.53 1nhcA1 THR 277 H -0.18 0.73 0.40 -0.55 8.28 8.68 1nhcA1 THR 277 HA -0.07 0.31 1.19 -0.75 4.39 5.06 1nhcA1 THR 277 HB -0.10 -0.03 0.20 -0.04 4.32 4.35 1nhcA1 THR 277 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.92 1nhcA1 TYR 278 H 0.03 0.75 0.36 -0.55 8.29 8.89 1nhcA1 TYR 278 HA -0.08 0.39 1.01 -0.75 4.56 5.12 1nhcA1 TYR 278 HB2 -0.20 -0.04 0.20 -0.04 3.06 2.98 1nhcA1 TYR 278 HB3 -0.14 -0.02 -0.01 -0.04 2.98 2.78 1nhcA1 TYR 278 HD2 -0.14 0.02 -0.12 -0.04 7.15 6.87 1nhcA1 TYR 278 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.58 1nhcA1 SER 279 H -0.00 0.62 0.33 -0.55 8.46 8.85 1nhcA1 SER 279 HA -0.02 0.30 1.04 -0.75 4.49 5.05 1nhcA1 SER 279 HB2 -0.03 -0.02 -0.14 -0.04 3.95 3.73 1nhcA1 SER 279 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 1nhcA1 ASN 280 H -0.02 0.52 0.42 -0.55 8.53 8.90 1nhcA1 ASN 280 HA -0.01 0.08 0.49 -0.75 4.76 4.56 1nhcA1 ASN 280 HB2 -0.00 -0.04 0.12 -0.04 2.88 2.91 1nhcA1 ASN 280 HB3 -0.00 -0.01 0.29 -0.04 2.79 3.03 1nhcA1 ASN 280 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1nhcA1 ASN 280 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1nhcA1 ILE 281 H -0.01 0.52 0.19 -0.55 8.25 8.40 1nhcA1 ILE 281 HA 0.03 0.27 0.99 -0.75 4.18 4.71 1nhcA1 ILE 281 HB -0.01 -0.07 0.10 -0.04 1.89 1.87 1nhcA1 ILE 281 HG12 0.06 -0.07 -0.33 -0.04 1.49 1.10 1nhcA1 ILE 281 HG13 0.16 -0.02 -0.12 -0.04 1.21 1.18 1nhcA1 ILE 281 HG23 0.03 0.00 -0.20 -0.04 0.93 0.71 1nhcA1 ILE 281 HD13 0.08 0.04 -0.26 -0.04 0.88 0.71 1nhcA1 GLN 282 H 0.02 0.62 0.39 -0.55 8.47 8.95 1nhcA1 GLN 282 HA -0.00 0.28 1.21 -0.75 4.36 5.09 1nhcA1 GLN 282 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.06 1nhcA1 GLN 282 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 1nhcA1 GLN 282 HG2 0.01 0.05 -0.19 -0.04 2.40 2.23 1nhcA1 GLN 282 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.33 1nhcA1 GLN 282 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1nhcA1 GLN 282 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1nhcA1 LEU 283 H 0.00 0.83 0.53 -0.55 8.37 9.19 1nhcA1 LEU 283 HA 0.01 0.29 1.03 -0.75 4.35 4.92 1nhcA1 LEU 283 HB2 0.00 -0.09 -0.09 -0.04 1.64 1.43 1nhcA1 LEU 283 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 1nhcA1 LEU 283 HG -0.01 0.09 -0.14 -0.04 1.64 1.53 1nhcA1 LEU 283 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1nhcA1 LEU 283 HD23 -0.01 0.00 -0.22 -0.04 0.89 0.63 1nhcA1 SER 284 H 0.01 0.68 0.47 -0.55 8.46 9.08 1nhcA1 SER 284 HA 0.01 0.03 0.76 -0.75 4.49 4.54 1nhcA1 SER 284 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 1nhcA1 SER 284 HB3 0.01 0.05 0.16 -0.04 3.93 4.12 1nhcA1 GLY 285 H 0.00 0.18 0.08 -0.55 8.43 8.15 1nhcA1 GLY 285 HA2 0.00 0.05 0.21 -0.51 4.01 3.76 1nhcA1 GLY 285 HA3 0.00 0.00 0.36 -0.51 4.01 3.87 1nhcA1 ILE 286 H 0.00 0.39 -0.11 -0.55 8.25 7.98 1nhcA1 ILE 286 HA 0.00 0.29 0.43 -0.75 4.18 4.15 1nhcA1 ILE 286 HB 0.01 -0.03 -0.10 -0.04 1.89 1.72 1nhcA1 ILE 286 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.23 1nhcA1 ILE 286 HG13 0.01 -0.01 -0.21 -0.04 1.21 0.96 1nhcA1 ILE 286 HG23 0.01 -0.01 -0.59 -0.04 0.93 0.31 1nhcA1 ILE 286 HD13 0.01 0.02 -0.35 -0.04 0.88 0.51 1nhcA1 THR 287 H -0.02 0.45 0.20 -0.55 8.28 8.36 1nhcA1 THR 287 HA -0.04 0.04 0.61 -0.75 4.39 4.25 1nhcA1 THR 287 HB -0.04 -0.01 -0.04 -0.04 4.32 4.19 1nhcA1 THR 287 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 1nhcA1 ASP 288 H -0.06 0.33 0.13 -0.55 8.40 8.26 1nhcA1 ASP 288 HA -0.27 0.25 1.06 -0.75 4.63 4.92 1nhcA1 ASP 288 HB2 -0.12 -0.10 0.02 -0.04 2.71 2.47 1nhcA1 ASP 288 HB3 -0.10 0.06 0.07 -0.04 2.70 2.69 1nhcA1 TYR 289 H 0.03 0.61 0.26 -0.55 8.29 8.63 1nhcA1 TYR 289 HA 0.03 0.35 0.80 -0.75 4.56 4.98 1nhcA1 TYR 289 HB2 0.03 -0.05 -0.09 -0.04 3.06 2.91 1nhcA1 TYR 289 HB3 0.07 0.01 -0.39 -0.04 2.98 2.63 1nhcA1 TYR 289 HD2 0.06 -0.00 -0.17 -0.04 7.15 7.00 1nhcA1 TYR 289 HE2 -0.10 -0.02 -0.11 -0.04 6.85 6.58 1nhcA1 GLY 290 H 0.13 0.63 0.14 -0.55 8.43 8.79 1nhcA1 GLY 290 HA2 0.04 -0.06 0.44 -0.51 4.01 3.92 1nhcA1 GLY 290 HA3 0.06 0.15 0.39 -0.51 4.01 4.10 1nhcA1 ILE 291 H 0.12 0.59 0.25 -0.55 8.25 8.66 1nhcA1 ILE 291 HA -0.06 0.24 0.93 -0.75 4.18 4.54 1nhcA1 ILE 291 HB 0.18 -0.05 0.13 -0.04 1.89 2.12 1nhcA1 ILE 291 HG12 -0.22 0.02 -0.08 -0.04 1.49 1.17 1nhcA1 ILE 291 HG13 -0.05 -0.05 -0.33 -0.04 1.21 0.74 1nhcA1 ILE 291 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 1nhcA1 ILE 291 HD13 -0.28 -0.00 -0.08 -0.04 0.88 0.47 1nhcA1 VAL 292 H -0.05 0.63 0.25 -0.55 8.24 8.52 1nhcA1 VAL 292 HA -0.04 0.28 1.02 -0.75 4.13 4.64 1nhcA1 VAL 292 HB -0.35 -0.01 -0.19 -0.04 2.12 1.52 1nhcA1 VAL 292 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.83 1nhcA1 VAL 292 HG23 -0.31 0.00 -0.20 -0.04 0.95 0.40 1nhcA1 ILE 293 H -0.07 0.70 0.32 -0.55 8.25 8.65 1nhcA1 ILE 293 HA -0.02 0.27 1.06 -0.75 4.18 4.74 1nhcA1 ILE 293 HB 0.21 -0.06 0.12 -0.04 1.89 2.12 1nhcA1 ILE 293 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.29 1nhcA1 ILE 293 HG13 -0.01 -0.10 -0.58 -0.04 1.21 0.49 1nhcA1 ILE 293 HG23 0.21 -0.00 -0.15 -0.04 0.93 0.94 1nhcA1 ILE 293 HD13 -0.21 0.00 -0.17 -0.04 0.88 0.46 1nhcA1 GLU 294 H 0.00 0.73 0.36 -0.55 8.60 9.15 1nhcA1 GLU 294 HA -0.08 0.19 1.00 -0.75 4.29 4.66 1nhcA1 GLU 294 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 1nhcA1 GLU 294 HB3 -0.22 0.03 -0.23 -0.04 1.99 1.52 1nhcA1 GLU 294 HG2 0.12 0.07 -0.05 -0.04 2.34 2.44 1nhcA1 GLU 294 HG3 0.32 -0.11 -0.12 -0.04 2.34 2.38 1nhcA1 GLN 295 H 0.01 0.59 0.28 -0.55 8.47 8.81 1nhcA1 GLN 295 HA 0.09 0.12 0.81 -0.75 4.36 4.63 1nhcA1 GLN 295 HB2 0.04 -0.02 0.25 -0.04 2.15 2.38 1nhcA1 GLN 295 HB3 0.07 0.01 0.23 -0.04 2.02 2.29 1nhcA1 GLN 295 HG2 0.07 0.06 -0.10 -0.04 2.40 2.38 1nhcA1 GLN 295 HG3 0.06 -0.03 -0.14 -0.04 2.39 2.23 1nhcA1 GLN 295 HE21 0.05 0.06 -0.03 -0.04 6.97 7.01 1nhcA1 GLN 295 HE22 0.07 0.14 0.00 -0.04 7.69 7.86 1nhcA1 ASP 296 H 0.14 0.08 -0.25 -0.55 8.40 7.82 1nhcA1 ASP 296 HA 0.14 0.31 0.93 -0.75 4.63 5.25 1nhcA1 ASP 296 HB2 -0.08 -0.10 0.06 -0.04 2.71 2.55 1nhcA1 ASP 296 HB3 0.00 0.04 -0.53 -0.04 2.70 2.17 1nhcA1 TYR 297 H 0.30 0.55 0.02 -0.55 8.29 8.61 1nhcA1 TYR 297 HA 0.03 0.22 0.56 -0.75 4.56 4.62 1nhcA1 TYR 297 HB2 0.04 0.13 -0.21 -0.04 3.06 2.98 1nhcA1 TYR 297 HB3 0.04 -0.05 -0.29 -0.04 2.98 2.63 1nhcA1 TYR 297 HD2 0.02 -0.09 -0.32 -0.04 7.15 6.71 1nhcA1 TYR 297 HE2 0.02 0.12 -0.25 -0.04 6.85 6.70 1nhcA1 GLU 298 H -0.01 0.81 0.24 -0.55 8.60 9.10 1nhcA1 GLU 298 HA 0.12 0.08 0.68 -0.75 4.29 4.41 1nhcA1 GLU 298 HB2 0.08 -0.00 -0.19 -0.04 2.09 1.94 1nhcA1 GLU 298 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1nhcA1 GLU 298 HG2 0.07 -0.01 -0.07 -0.04 2.34 2.29 1nhcA1 GLU 298 HG3 0.14 0.05 0.06 -0.04 2.34 2.55 1nhcA1 ASN 299 H 0.08 0.18 0.07 -0.55 8.53 8.32 1nhcA1 ASN 299 HA 0.06 0.05 0.31 -0.75 4.76 4.43 1nhcA1 ASN 299 HB2 0.03 0.21 -0.15 -0.04 2.88 2.93 1nhcA1 ASN 299 HB3 0.04 0.04 0.16 -0.04 2.79 2.98 1nhcA1 ASN 299 HD21 0.04 0.01 -0.07 -0.04 7.03 6.97 1nhcA1 ASN 299 HD22 0.02 0.06 -0.13 -0.04 7.74 7.65 1nhcA1 GLY 300 H 0.15 -0.03 -0.35 -0.55 8.43 7.65 1nhcA1 GLY 300 HA2 0.20 -0.06 0.16 -0.51 4.01 3.81 1nhcA1 GLY 300 HA3 0.12 0.13 0.32 -0.51 4.01 4.07 1nhcA1 SER 301 H 0.05 0.41 -0.34 -0.55 8.46 8.03 1nhcA1 SER 301 HA -0.08 0.14 0.68 -0.75 4.49 4.48 1nhcA1 SER 301 HB2 -0.04 0.05 -0.07 -0.04 3.95 3.84 1nhcA1 SER 301 HB3 -0.08 0.05 0.02 -0.04 3.93 3.89 1nhcA1 PRO 302 HA -0.58 0.06 0.37 -0.51 4.44 3.78 1nhcA1 PRO 302 HB2 -0.12 0.04 -0.12 -0.04 2.28 2.04 1nhcA1 PRO 302 HB3 -0.23 -0.05 -0.03 -0.04 2.02 1.67 1nhcA1 PRO 302 HG2 -0.09 0.08 0.04 -0.04 2.03 2.02 1nhcA1 PRO 302 HG3 -0.11 0.02 -0.01 -0.04 2.03 1.90 1nhcA1 PRO 302 HD2 -0.15 0.17 0.18 -0.04 3.68 3.84 1nhcA1 PRO 302 HD3 -0.36 0.14 0.10 -0.04 3.65 3.48 1nhcA1 THR 303 H -0.19 0.58 0.35 -0.55 8.28 8.47 1nhcA1 THR 303 HA -0.13 0.21 0.75 -0.75 4.39 4.46 1nhcA1 THR 303 HB -0.23 0.00 0.11 -0.04 4.32 4.16 1nhcA1 THR 303 HG23 -0.19 0.06 0.04 -0.04 1.22 1.08 1nhcA1 GLY 304 H -0.09 0.02 -0.05 -0.55 8.43 7.77 1nhcA1 GLY 304 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1nhcA1 GLY 304 HA3 -0.04 0.22 0.66 -0.51 4.01 4.35 1nhcA1 THR 305 H -0.15 0.08 -0.35 -0.55 8.28 7.30 1nhcA1 THR 305 HA -0.03 0.25 0.89 -0.75 4.39 4.75 1nhcA1 THR 305 HB -0.30 -0.05 0.06 -0.04 4.32 3.98 1nhcA1 THR 305 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 1nhcA1 PRO 306 HA 0.12 0.16 0.28 -0.51 4.44 4.49 1nhcA1 PRO 306 HB2 0.03 0.01 -0.24 -0.04 2.28 2.04 1nhcA1 PRO 306 HB3 0.01 0.00 -0.22 -0.04 2.02 1.77 1nhcA1 PRO 306 HG2 0.01 -0.02 -0.25 -0.04 2.03 1.74 1nhcA1 PRO 306 HG3 -0.01 0.10 -0.40 -0.04 2.03 1.68 1nhcA1 PRO 306 HD2 0.02 0.11 0.13 -0.04 3.68 3.89 1nhcA1 PRO 306 HD3 -0.00 0.22 -0.01 -0.04 3.65 3.82 1nhcA1 SER 307 H 0.13 0.37 0.24 -0.55 8.46 8.66 1nhcA1 SER 307 HA 0.06 0.22 0.79 -0.75 4.49 4.81 1nhcA1 SER 307 HB2 -0.11 -0.05 0.25 -0.04 3.95 4.00 1nhcA1 SER 307 HB3 -0.14 0.13 0.06 -0.04 3.93 3.94 1nhcA1 THR 308 H -0.03 0.17 0.16 -0.55 8.28 8.03 1nhcA1 THR 308 HA 0.00 0.22 0.90 -0.75 4.39 4.75 1nhcA1 THR 308 HB -0.01 0.08 0.06 -0.04 4.32 4.41 1nhcA1 THR 308 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1nhcA1 GLY 309 H -0.03 0.06 0.04 -0.55 8.43 7.96 1nhcA1 GLY 309 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 1nhcA1 GLY 309 HA3 -0.03 0.14 0.37 -0.51 4.01 3.99 1nhcA1 ILE 310 H 0.01 0.02 -0.39 -0.55 8.25 7.34 1nhcA1 ILE 310 HA 0.01 0.37 0.75 -0.75 4.18 4.56 1nhcA1 ILE 310 HB 0.03 -0.07 -0.01 -0.04 1.89 1.80 1nhcA1 ILE 310 HG12 0.00 -0.05 -0.71 -0.04 1.49 0.69 1nhcA1 ILE 310 HG13 0.00 0.13 -0.63 -0.04 1.21 0.68 1nhcA1 ILE 310 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.56 1nhcA1 ILE 310 HD13 0.01 -0.05 -0.27 -0.04 0.88 0.53 1nhcA1 PRO 311 HA 0.04 0.28 0.49 -0.51 4.44 4.75 1nhcA1 PRO 311 HB2 0.04 -0.07 -0.00 -0.04 2.28 2.21 1nhcA1 PRO 311 HB3 0.03 0.03 0.06 -0.04 2.02 2.11 1nhcA1 PRO 311 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 1nhcA1 PRO 311 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1nhcA1 PRO 311 HD2 0.01 0.29 0.35 -0.04 3.68 4.29 1nhcA1 PRO 311 HD3 0.01 0.20 -0.28 -0.04 3.65 3.54 1nhcA1 ILE 312 H 0.13 0.64 0.40 -0.55 8.25 8.87 1nhcA1 ILE 312 HA 0.12 0.31 0.95 -0.75 4.18 4.80 1nhcA1 ILE 312 HB 0.37 -0.07 0.26 -0.04 1.89 2.41 1nhcA1 ILE 312 HG12 0.09 -0.02 -0.09 -0.04 1.49 1.43 1nhcA1 ILE 312 HG13 0.11 0.21 -0.25 -0.04 1.21 1.23 1nhcA1 ILE 312 HG23 0.15 -0.03 -0.12 -0.04 0.93 0.89 1nhcA1 ILE 312 HD13 0.13 -0.04 -0.15 -0.04 0.88 0.78 1nhcA1 THR 313 H 0.13 0.64 0.32 -0.55 8.28 8.82 1nhcA1 THR 313 HA 0.40 0.30 1.10 -0.75 4.39 5.44 1nhcA1 THR 313 HB 0.13 -0.01 0.13 -0.04 4.32 4.52 1nhcA1 THR 313 HG23 0.09 -0.03 -0.22 -0.04 1.22 1.02 1nhcA1 ASP 314 H 0.25 0.43 0.37 -0.55 8.40 8.89 1nhcA1 ASP 314 HA 0.13 0.25 0.53 -0.75 4.63 4.79 1nhcA1 ASP 314 HB2 0.07 0.02 0.03 -0.04 2.71 2.79 1nhcA1 ASP 314 HB3 0.04 -0.23 0.27 -0.04 2.70 2.74 1nhcA1 VAL 315 H 0.07 0.22 0.02 -0.55 8.24 8.00 1nhcA1 VAL 315 HA -0.15 0.25 1.01 -0.75 4.13 4.48 1nhcA1 VAL 315 HB -1.43 -0.08 -0.01 -0.04 2.12 0.56 1nhcA1 VAL 315 HG13 -0.46 -0.01 -0.30 -0.04 0.97 0.17 1nhcA1 VAL 315 HG23 -0.34 -0.01 -0.29 -0.04 0.95 0.27 1nhcA1 THR 316 H -0.07 0.84 0.41 -0.55 8.28 8.91 1nhcA1 THR 316 HA 0.02 0.26 1.04 -0.75 4.39 4.95 1nhcA1 THR 316 HB -0.03 -0.01 0.24 -0.04 4.32 4.48 1nhcA1 THR 316 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 1nhcA1 VAL 317 H -0.06 0.78 0.41 -0.55 8.24 8.82 1nhcA1 VAL 317 HA -0.16 0.20 0.96 -0.75 4.13 4.37 1nhcA1 VAL 317 HB -0.79 -0.06 0.21 -0.04 2.12 1.44 1nhcA1 VAL 317 HG13 -0.71 -0.00 -0.14 -0.04 0.97 0.08 1nhcA1 VAL 317 HG23 -0.55 -0.01 -0.19 -0.04 0.95 0.16 1nhcA1 ASP 318 H -0.10 0.75 0.19 -0.55 8.40 8.69 1nhcA1 ASP 318 HA -0.09 0.23 1.01 -0.75 4.63 5.03 1nhcA1 ASP 318 HB2 -0.04 -0.00 -0.19 -0.04 2.71 2.44 1nhcA1 ASP 318 HB3 -0.04 -0.00 0.21 -0.04 2.70 2.83 1nhcA1 GLY 319 H -0.12 0.48 0.09 -0.55 8.43 8.34 1nhcA1 GLY 319 HA2 -0.05 0.24 0.49 -0.51 4.01 4.18 1nhcA1 GLY 319 HA3 -0.04 0.02 0.67 -0.51 4.01 4.14 1nhcA1 VAL 320 H -0.11 0.38 0.12 -0.55 8.24 8.07 1nhcA1 VAL 320 HA -0.06 0.29 0.88 -0.75 4.13 4.48 1nhcA1 VAL 320 HB -0.18 -0.08 0.10 -0.04 2.12 1.93 1nhcA1 VAL 320 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 1nhcA1 VAL 320 HG23 -0.20 -0.03 -0.20 -0.04 0.95 0.48 1nhcA1 THR 321 H -0.02 0.62 0.35 -0.55 8.28 8.68 1nhcA1 THR 321 HA -0.01 0.26 1.02 -0.75 4.39 4.90 1nhcA1 THR 321 HB -0.00 0.03 0.21 -0.04 4.32 4.52 1nhcA1 THR 321 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.00 1nhcA1 GLY 322 H 0.00 0.38 0.39 -0.55 8.43 8.65 1nhcA1 GLY 322 HA2 0.00 0.00 0.47 -0.51 4.01 3.98 1nhcA1 GLY 322 HA3 0.00 0.31 1.17 -0.51 4.01 4.98 1nhcA1 THR 323 H 0.01 0.47 0.28 -0.55 8.28 8.48 1nhcA1 THR 323 HA 0.01 0.40 1.01 -0.75 4.39 5.05 1nhcA1 THR 323 HB 0.00 0.11 0.06 -0.04 4.32 4.45 1nhcA1 THR 323 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1nhcA1 LEU 324 H 0.01 0.77 0.37 -0.55 8.37 8.97 1nhcA1 LEU 324 HA 0.00 0.03 0.87 -0.75 4.35 4.50 1nhcA1 LEU 324 HB2 0.01 0.13 -0.38 -0.04 1.64 1.36 1nhcA1 LEU 324 HB3 -0.00 0.12 -0.30 -0.04 1.64 1.42 1nhcA1 LEU 324 HG 0.01 -0.01 -0.32 -0.04 1.64 1.27 1nhcA1 LEU 324 HD13 0.02 0.02 -0.50 -0.04 0.93 0.42 1nhcA1 LEU 324 HD23 0.03 -0.00 -0.43 -0.04 0.89 0.45 1nhcA1 GLU 325 H -0.01 0.77 0.11 -0.55 8.60 8.92 1nhcA1 GLU 325 HA -0.01 0.09 0.59 -0.75 4.29 4.21 1nhcA1 GLU 325 HB2 -0.02 0.09 0.00 -0.04 2.09 2.11 1nhcA1 GLU 325 HB3 -0.02 -0.08 0.09 -0.04 1.99 1.95 1nhcA1 GLU 325 HG2 -0.01 -0.07 -0.34 -0.04 2.34 1.88 1nhcA1 GLU 325 HG3 -0.01 0.08 -0.18 -0.04 2.34 2.19 1nhcA1 ASP 326 H -0.01 0.14 0.15 -0.55 8.40 8.13 1nhcA1 ASP 326 HA -0.01 0.02 0.33 -0.75 4.63 4.21 1nhcA1 ASP 326 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 1nhcA1 ASP 326 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.69 1nhcA1 ASP 327 H -0.04 0.04 -0.23 -0.55 8.40 7.62 1nhcA1 ASP 327 HA -0.05 0.19 0.78 -0.75 4.63 4.80 1nhcA1 ASP 327 HB2 -0.06 0.04 0.02 -0.04 2.71 2.68 1nhcA1 ASP 327 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 1nhcA1 ALA 328 H -0.05 0.25 -0.35 -0.55 8.40 7.71 1nhcA1 ALA 328 HA -0.15 0.27 0.46 -0.75 4.34 4.17 1nhcA1 ALA 328 HB3 -0.05 -0.03 -0.36 -0.04 1.41 0.93 1nhcA1 THR 329 H -0.16 0.77 0.18 -0.55 8.28 8.52 1nhcA1 THR 329 HA 0.02 0.16 0.77 -0.75 4.39 4.59 1nhcA1 THR 329 HB 0.08 0.05 0.12 -0.04 4.32 4.53 1nhcA1 THR 329 HG23 0.15 -0.06 -0.20 -0.04 1.22 1.07 1nhcA1 GLN 330 H 0.07 0.75 0.24 -0.55 8.47 8.99 1nhcA1 GLN 330 HA 0.08 0.01 0.33 -0.75 4.36 4.03 1nhcA1 GLN 330 HB2 0.09 -0.10 0.18 -0.04 2.15 2.29 1nhcA1 GLN 330 HB3 0.10 -0.03 -0.03 -0.04 2.02 2.02 1nhcA1 GLN 330 HG2 0.05 0.04 -0.13 -0.04 2.40 2.32 1nhcA1 GLN 330 HG3 0.05 0.15 -0.15 -0.04 2.39 2.40 1nhcA1 GLN 330 HE21 0.03 0.04 -0.10 -0.04 6.97 6.90 1nhcA1 GLN 330 HE22 0.03 0.54 -0.21 -0.04 7.69 8.00 1nhcA1 VAL 331 H 0.15 0.15 0.09 -0.55 8.24 8.09 1nhcA1 VAL 331 HA 0.21 0.35 0.93 -0.75 4.13 4.87 1nhcA1 VAL 331 HB 0.17 -0.19 0.16 -0.04 2.12 2.21 1nhcA1 VAL 331 HG13 0.25 0.03 -0.17 -0.04 0.97 1.04 1nhcA1 VAL 331 HG23 0.32 0.02 -0.17 -0.04 0.95 1.08 1nhcA1 TYR 332 H 0.18 0.69 0.25 -0.55 8.29 8.86 1nhcA1 TYR 332 HA 0.04 0.06 0.78 -0.75 4.56 4.68 1nhcA1 TYR 332 HB2 0.15 0.03 -0.12 -0.04 3.06 3.07 1nhcA1 TYR 332 HB3 -0.34 0.00 0.09 -0.04 2.98 2.69 1nhcA1 TYR 332 HD2 -0.30 -0.05 -0.10 -0.04 7.15 6.67 1nhcA1 TYR 332 HE2 -0.03 0.08 -0.20 -0.04 6.85 6.66 1nhcA1 ILE 333 H -0.06 0.18 0.05 -0.55 8.25 7.87 1nhcA1 ILE 333 HA -0.12 0.34 0.97 -0.75 4.18 4.62 1nhcA1 ILE 333 HB -0.09 -0.07 0.06 -0.04 1.89 1.75 1nhcA1 ILE 333 HG12 0.30 0.05 -0.10 -0.04 1.49 1.70 1nhcA1 ILE 333 HG13 0.10 -0.09 -0.48 -0.04 1.21 0.70 1nhcA1 ILE 333 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 1nhcA1 ILE 333 HD13 -0.25 0.00 -0.24 -0.04 0.88 0.36 1nhcA1 LEU 334 H -0.26 0.71 0.25 -0.55 8.37 8.52 1nhcA1 LEU 334 HA -0.18 0.12 0.99 -0.75 4.35 4.53 1nhcA1 LEU 334 HB2 -0.71 0.02 -0.11 -0.04 1.64 0.80 1nhcA1 LEU 334 HB3 -0.29 -0.17 0.20 -0.04 1.64 1.35 1nhcA1 LEU 334 HG -0.06 0.03 -0.15 -0.04 1.64 1.41 1nhcA1 LEU 334 HD13 0.03 0.04 0.03 -0.04 0.93 0.99 1nhcA1 LEU 334 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 1nhcA1 CYS 335 H -0.11 0.64 0.06 -0.55 8.50 8.56 1nhcA1 CYS 335 HA -0.02 0.04 0.87 -0.75 4.58 4.72 1nhcA1 CYS 335 HB2 -0.14 0.25 0.07 -0.04 2.97 3.11 1nhcA1 CYS 335 HB3 -0.08 -0.02 0.00 -0.04 2.97 2.83 1nhcA1 GLY 336 H -0.00 0.15 0.09 -0.55 8.43 8.12 1nhcA1 GLY 336 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 1nhcA1 GLY 336 HA3 0.00 0.12 0.02 -0.51 4.01 3.64 1nhcA1 ASP 337 H -0.01 0.16 0.01 -0.55 8.40 8.01 1nhcA1 ASP 337 HA -0.05 0.06 0.37 -0.75 4.63 4.25 1nhcA1 ASP 337 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 1nhcA1 ASP 337 HB3 -0.02 0.00 0.22 -0.04 2.70 2.86 1nhcA1 GLY 338 H -0.07 0.22 0.25 -0.55 8.43 8.28 1nhcA1 GLY 338 HA2 -0.07 0.01 0.32 -0.51 4.01 3.76 1nhcA1 GLY 338 HA3 -0.04 0.12 0.48 -0.51 4.01 4.05 1nhcA1 SER 339 H -0.05 0.32 -0.43 -0.55 8.46 7.75 1nhcA1 SER 339 HA -0.01 0.25 0.53 -0.75 4.49 4.49 1nhcA1 SER 339 HB2 0.01 0.00 -0.00 -0.04 3.95 3.92 1nhcA1 SER 339 HB3 -0.01 0.08 -0.10 -0.04 3.93 3.86 1nhcA1 CYS 340 H -0.12 0.18 -0.12 -0.55 8.50 7.89 1nhcA1 CYS 340 HA 0.07 0.36 0.95 -0.75 4.58 5.20 1nhcA1 CYS 340 HB2 -0.42 0.07 0.16 -0.04 2.97 2.73 1nhcA1 CYS 340 HB3 -0.62 -0.01 0.06 -0.04 2.97 2.36 1nhcA1 SER 341 H 0.07 0.50 0.26 -0.55 8.46 8.74 1nhcA1 SER 341 HA -0.28 0.01 0.69 -0.75 4.49 4.15 1nhcA1 SER 341 HB2 -0.05 -0.07 0.11 -0.04 3.95 3.90 1nhcA1 SER 341 HB3 -0.09 0.16 -0.26 -0.04 3.93 3.70 1nhcA1 ASP 342 H -0.02 0.14 0.20 -0.55 8.40 8.17 1nhcA1 ASP 342 HA 0.10 0.09 0.39 -0.75 4.63 4.46 1nhcA1 ASP 342 HB2 0.07 0.04 -0.00 -0.04 2.71 2.78 1nhcA1 ASP 342 HB3 0.14 -0.02 0.18 -0.04 2.70 2.96 1nhcA1 TRP 343 H 0.22 -0.00 0.04 -0.55 7.97 7.68 1nhcA1 TRP 343 HA 0.09 0.22 0.94 -0.75 4.62 5.12 1nhcA1 TRP 343 HB2 0.07 -0.14 -0.05 -0.04 3.23 3.07 1nhcA1 TRP 343 HB3 0.24 0.10 -0.12 -0.04 3.23 3.41 1nhcA1 TRP 343 HD1 0.05 0.02 -0.76 -0.04 7.22 6.49 1nhcA1 TRP 343 HE1 0.03 0.40 -0.10 -0.04 10.20 10.50 1nhcA1 TRP 343 HE3 0.09 -0.02 -0.15 -0.04 7.59 7.46 1nhcA1 TRP 343 HZ2 0.02 0.05 -0.04 -0.04 7.44 7.42 1nhcA1 TRP 343 HZ3 -0.03 -0.03 -0.12 -0.04 7.13 6.92 1nhcA1 TRP 343 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.05 1nhcA1 THR 344 H 0.23 0.69 0.22 -0.55 8.28 8.87 1nhcA1 THR 344 HA 0.21 0.15 0.82 -0.75 4.39 4.82 1nhcA1 THR 344 HB 0.09 -0.05 0.18 -0.04 4.32 4.50 1nhcA1 THR 344 HG23 0.08 0.01 -0.06 -0.04 1.22 1.22 1nhcA1 TRP 345 H 0.39 0.39 0.07 -0.55 7.97 8.26 1nhcA1 TRP 345 HA 0.05 0.11 0.92 -0.75 4.62 4.95 1nhcA1 TRP 345 HB2 0.16 -0.12 -0.16 -0.04 3.23 3.07 1nhcA1 TRP 345 HB3 0.09 0.28 0.33 -0.04 3.23 3.89 1nhcA1 TRP 345 HD1 0.05 0.01 -0.08 -0.04 7.22 7.16 1nhcA1 TRP 345 HE1 0.04 0.06 0.01 -0.04 10.20 10.27 1nhcA1 TRP 345 HE3 0.22 -0.01 -0.18 -0.04 7.59 7.58 1nhcA1 TRP 345 HZ2 0.04 0.03 -0.02 -0.04 7.44 7.44 1nhcA1 TRP 345 HZ3 -0.06 -0.00 -0.15 -0.04 7.13 6.87 1nhcA1 TRP 345 HH2 0.04 -0.03 -0.14 -0.04 7.19 7.02 1nhcA1 SER 346 H -0.08 0.94 0.42 -0.55 8.46 9.19 1nhcA1 SER 346 HA 0.11 0.15 0.44 -0.75 4.49 4.43 1nhcA1 SER 346 HB2 0.05 -0.06 0.19 -0.04 3.95 4.09 1nhcA1 SER 346 HB3 0.07 0.09 -0.07 -0.04 3.93 3.99 1nhcA1 GLY 347 H 0.03 0.22 0.15 -0.55 8.43 8.28 1nhcA1 GLY 347 HA2 0.00 0.10 0.32 -0.51 4.01 3.92 1nhcA1 GLY 347 HA3 -0.03 0.02 0.43 -0.51 4.01 3.92 1nhcA1 VAL 348 H -0.00 0.11 -0.27 -0.55 8.24 7.53 1nhcA1 VAL 348 HA -0.09 0.19 0.82 -0.75 4.13 4.31 1nhcA1 VAL 348 HB 0.16 0.01 0.09 -0.04 2.12 2.34 1nhcA1 VAL 348 HG13 0.10 0.01 -0.11 -0.04 0.97 0.92 1nhcA1 VAL 348 HG23 -0.62 -0.00 -0.11 -0.04 0.95 0.18 1nhcA1 ASP 349 H -0.01 0.68 0.22 -0.55 8.40 8.74 1nhcA1 ASP 349 HA 0.04 0.14 0.86 -0.75 4.63 4.91 1nhcA1 ASP 349 HB2 0.02 -0.03 -0.26 -0.04 2.71 2.40 1nhcA1 ASP 349 HB3 0.01 -0.01 0.13 -0.04 2.70 2.78 1nhcA1 LEU 350 H 0.04 0.20 0.07 -0.55 8.37 8.14 1nhcA1 LEU 350 HA 0.02 0.21 0.98 -0.75 4.35 4.79 1nhcA1 LEU 350 HB2 0.05 -0.02 -0.00 -0.04 1.64 1.62 1nhcA1 LEU 350 HB3 0.03 0.08 -0.09 -0.04 1.64 1.61 1nhcA1 LEU 350 HG 0.03 -0.07 -0.23 -0.04 1.64 1.32 1nhcA1 LEU 350 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.82 1nhcA1 LEU 350 HD23 0.00 -0.00 -0.34 -0.04 0.89 0.51 1nhcA1 SER 351 H 0.01 0.71 0.41 -0.55 8.46 9.05 1nhcA1 SER 351 HA 0.02 0.21 1.07 -0.75 4.49 5.03 1nhcA1 SER 351 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1nhcA1 SER 351 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1nhcA1 GLY 352 H 0.01 0.11 0.12 -0.55 8.43 8.13 1nhcA1 GLY 352 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1nhcA1 GLY 352 HA3 0.01 0.23 0.73 -0.51 4.01 4.47 1nhcA1 GLY 353 H -0.00 0.05 -0.04 -0.55 8.43 7.89 1nhcA1 GLY 353 HA2 -0.01 0.18 0.21 -0.51 4.01 3.88 1nhcA1 GLY 353 HA3 0.00 -0.01 0.24 -0.51 4.01 3.73 1nhcA1 LYS 354 H -0.00 0.53 0.32 -0.55 8.42 8.72 1nhcA1 LYS 354 HA 0.01 0.15 0.87 -0.75 4.32 4.60 1nhcA1 LYS 354 HB2 -0.01 -0.03 -0.04 -0.04 1.87 1.75 1nhcA1 LYS 354 HB3 -0.00 -0.00 0.06 -0.04 1.79 1.80 1nhcA1 LYS 354 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.30 1nhcA1 LYS 354 HG3 -0.02 0.12 -0.17 -0.04 1.46 1.35 1nhcA1 LYS 354 HD2 -0.04 0.03 -0.09 -0.04 1.69 1.55 1nhcA1 LYS 354 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 1nhcA1 LYS 354 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1nhcA1 LYS 354 HE3 -0.02 0.21 0.04 -0.04 2.99 3.17 1nhcA1 THR 355 H 0.02 0.21 0.17 -0.55 8.28 8.13 1nhcA1 THR 355 HA 0.05 0.00 0.89 -0.75 4.39 4.58 1nhcA1 THR 355 HB 0.02 0.02 0.14 -0.04 4.32 4.45 1nhcA1 THR 355 HG23 0.03 0.03 -0.03 -0.04 1.22 1.22 1nhcA1 SER 356 H 0.07 0.09 0.24 -0.55 8.46 8.33 1nhcA1 SER 356 HA 0.03 0.11 0.45 -0.75 4.49 4.33 1nhcA1 SER 356 HB2 0.14 0.12 0.19 -0.04 3.95 4.36 1nhcA1 SER 356 HB3 0.12 -0.01 0.27 -0.04 3.93 4.27 1nhcA1 ASP 357 H 0.02 0.20 0.21 -0.55 8.40 8.27 1nhcA1 ASP 357 HA 0.02 0.22 0.91 -0.75 4.63 5.03 1nhcA1 ASP 357 HB2 0.01 0.02 0.23 -0.04 2.71 2.93 1nhcA1 ASP 357 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 1nhcA1 LYS 358 H 0.08 -0.03 -0.08 -0.55 8.42 7.84 1nhcA1 LYS 358 HA 0.06 0.29 0.83 -0.75 4.32 4.74 1nhcA1 LYS 358 HB2 0.05 -0.07 0.04 -0.04 1.87 1.85 1nhcA1 LYS 358 HB3 0.13 0.05 0.12 -0.04 1.79 2.05 1nhcA1 LYS 358 HG2 0.01 0.10 -0.05 -0.04 1.46 1.48 1nhcA1 LYS 358 HG3 0.01 -0.15 -0.26 -0.04 1.46 1.02 1nhcA1 LYS 358 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.50 1nhcA1 LYS 358 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.63 1nhcA1 LYS 358 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 1nhcA1 LYS 358 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1nhcA1 CYS 359 H 0.09 0.01 -0.09 -0.55 8.50 7.96 1nhcA1 CYS 359 HA 0.04 0.13 0.44 -0.75 4.58 4.44 1nhcA1 CYS 359 HB2 -0.00 0.01 0.06 -0.04 2.97 3.00 1nhcA1 CYS 359 HB3 -0.05 0.08 0.09 -0.04 2.97 3.05 1nhcA1 GLU 360 H -0.09 0.53 0.46 -0.55 8.60 8.95 1nhcA1 GLU 360 HA -0.05 0.15 0.95 -0.75 4.29 4.58 1nhcA1 GLU 360 HB2 -0.05 -0.09 0.12 -0.04 2.09 2.03 1nhcA1 GLU 360 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 1nhcA1 GLU 360 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1nhcA1 GLU 360 HG3 0.01 0.14 -0.27 -0.04 2.34 2.18 1nhcA1 ASN 361 H -0.08 0.16 0.12 -0.55 8.53 8.19 1nhcA1 ASN 361 HA -0.11 0.03 0.29 -0.75 4.76 4.21 1nhcA1 ASN 361 HB2 -0.10 0.20 -0.19 -0.04 2.88 2.75 1nhcA1 ASN 361 HB3 -0.12 -0.11 0.12 -0.04 2.79 2.64 1nhcA1 ASN 361 HD21 -0.04 -0.05 -0.12 -0.04 7.03 6.79 1nhcA1 ASN 361 HD22 -0.05 0.63 -0.25 -0.04 7.74 8.03 1nhcA1 VAL 362 H -0.15 0.04 -0.22 -0.55 8.24 7.36 1nhcA1 VAL 362 HA -0.33 0.09 0.31 -0.75 4.13 3.45 1nhcA1 VAL 362 HB -0.19 0.01 -0.04 -0.04 2.12 1.87 1nhcA1 VAL 362 HG13 -0.32 0.04 -0.34 -0.04 0.97 0.32 1nhcA1 VAL 362 HG23 -0.14 -0.03 -0.17 -0.04 0.95 0.56 1nhcA1 PRO 363 HA -0.36 0.08 0.46 -0.51 4.44 4.11 1nhcA1 PRO 363 HB2 -0.67 -0.08 -0.02 -0.04 2.28 1.47 1nhcA1 PRO 363 HB3 -0.68 -0.11 0.03 -0.04 2.02 1.21 1nhcA1 PRO 363 HG2 -3.41 -0.00 -0.08 -0.04 2.03 -1.50 1nhcA1 PRO 363 HG3 -1.08 0.26 -0.12 -0.04 2.03 1.05 1nhcA1 PRO 363 HD2 -0.99 0.01 0.09 -0.04 3.68 2.74 1nhcA1 PRO 363 HD3 -0.75 0.28 0.23 -0.04 3.65 3.37 1nhcA1 SER 364 H -0.18 0.11 0.22 -0.55 8.46 8.07 1nhcA1 SER 364 HA -0.12 0.16 0.42 -0.75 4.49 4.20 1nhcA1 SER 364 HB2 -0.06 -0.10 0.17 -0.04 3.95 3.91 1nhcA1 SER 364 HB3 -0.05 0.05 0.07 -0.04 3.93 3.96 1nhcA1 GLY 365 H -0.05 -0.11 -0.22 -0.55 8.43 7.51 1nhcA1 GLY 365 HA2 0.05 0.08 0.47 -0.51 4.01 4.11 1nhcA1 GLY 365 HA3 0.14 0.24 0.36 -0.51 4.01 4.24 1nhcA1 ALA 366 H -0.17 0.61 -0.48 -0.55 8.40 7.81 1nhcA1 ALA 366 HA -0.54 0.16 0.80 -0.75 4.34 4.00 1nhcA1 ALA 366 HB3 -0.61 -0.04 -0.13 -0.04 1.41 0.59 1nhcA1 SER 367 H -1.50 0.20 0.11 -0.55 8.46 6.72 1nhcA1 SER 367 HA -0.29 0.07 0.61 -0.75 4.49 4.13 1nhcA1 SER 367 HB2 -0.16 0.15 -0.26 -0.04 3.95 3.64 1nhcA1 SER 367 HB3 -0.14 -0.06 -0.08 -0.04 3.93 3.61 1nhcA1 CYS 368 H -0.12 0.14 0.02 -0.55 8.50 7.99 1nhcA1 CYS 368 HA 0.02 0.15 0.58 -0.75 4.58 4.58 1nhcA1 CYS 368 HB2 -0.02 0.06 0.12 -0.04 2.97 3.09 1nhcA1 CYS 368 HB3 0.05 0.06 0.16 -0.04 2.97 3.19