============================================================================= 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. TYR 1 0.840 19.323 -3.187 23.005 -99.200 -91.000 PHE 7 1.000 21.123 -14.733 11.906 -99.200 -91.000 PHE 10 1.000 19.867 -14.010 5.819 -99.200 -91.000 TYR 17 0.840 23.649 -9.731 -0.990 -99.200 -91.000 TYR 18 0.840 20.160 -9.777 9.259 -99.200 -91.000 TYR 27 0.840 17.534 -5.293 6.941 -99.200 -91.000 PHE 58 1.000 28.347 -8.429 -1.969 -99.200 -91.000 PHE 60 1.000 32.772 -1.045 6.804 -99.200 -91.000 HIS 70 0.900 13.888 3.371 15.580 -99.200 -91.000 HIS 72 0.900 14.566 5.427 19.940 -99.200 -91.000 PHE 73 1.000 20.629 2.513 22.905 -99.200 -91.000 HIS 75 0.900 17.147 0.438 15.744 -99.200 -91.000 TYR 90 0.840 23.839 9.060 9.547 -99.200 -91.000 PHE 108 1.000 9.379 11.064 21.842 -99.200 -91.000 HIS 109 0.900 10.415 8.529 27.058 -99.200 -91.000 TYR 110 0.840 14.222 6.781 25.394 -99.200 -91.000 TYR 117 0.840 22.679 11.881 26.657 -99.200 -91.000 PHE 118 1.000 22.591 8.589 18.864 -99.200 -91.000 HIS 128 0.900 12.872 16.722 2.885 -99.200 -91.000 HIS 143 0.900 7.055 4.361 1.785 -99.200 -91.000 HIS 148 0.900 10.418 3.123 18.620 -99.200 -91.000 TRP 155 1.040 15.026 3.268 5.106 -99.200 -91.000 TRP6 155 1.020 15.432 4.941 3.471 -99.200 -91.000 HIS 162 0.900 14.433 -18.587 -6.391 -99.200 -91.000 TYR 166 0.840 8.627 -12.294 -4.428 -99.200 -91.000 TYR 180 0.840 8.440 6.335 23.377 -99.200 -91.000 TYR 188 0.840 6.454 12.887 18.693 -99.200 -91.000 TYR 195 0.840 3.639 5.431 18.488 -99.200 -91.000 HIS 197 0.900 0.673 9.484 8.221 -99.200 -91.000 PHE 210 1.000 7.191 -8.996 9.117 -99.200 -91.000 HIS 214 0.900 15.226 -3.865 17.798 -99.200 -91.000 PHE 218 1.000 13.434 -9.628 10.057 -99.200 -91.000 TYR 224 0.840 20.792 -18.323 8.295 -99.200 -91.000 PHE 235 1.000 14.636 -14.354 5.781 -99.200 -91.000 TYR 244 0.840 5.811 -6.470 13.803 -99.200 -91.000 PHE 252 1.000 -1.167 4.454 19.295 -99.200 -91.000 TYR 253 0.840 -5.930 2.948 18.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jt1A1 TYR 36 HD2 0.15 -0.00 -0.17 -0.04 7.15 7.08 1jt1A1 TYR 36 HE2 0.06 -0.03 0.00 -0.04 6.85 6.84 1jt1A1 PRO 37 HA -0.04 0.04 0.51 -0.51 4.44 4.43 1jt1A1 PRO 37 HB2 -0.11 0.04 -0.05 -0.04 2.28 2.12 1jt1A1 PRO 37 HB3 -0.12 0.03 0.07 -0.04 2.02 1.97 1jt1A1 PRO 37 HG2 -0.60 -0.04 0.09 -0.04 2.03 1.44 1jt1A1 PRO 37 HG3 -0.28 0.02 0.06 -0.04 2.03 1.79 1jt1A1 PRO 37 HD2 -0.91 0.04 0.16 -0.04 3.68 2.93 1jt1A1 PRO 37 HD3 -0.25 0.14 0.09 -0.04 3.65 3.59 1jt1A1 MET 38 H 0.04 0.11 0.21 -0.55 8.47 8.28 1jt1A1 MET 38 HA 0.14 0.04 0.45 -0.75 4.52 4.40 1jt1A1 MET 38 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 1jt1A1 MET 38 HB3 0.05 0.04 0.05 -0.04 2.03 2.14 1jt1A1 MET 38 HG2 0.05 0.02 0.15 -0.04 2.63 2.82 1jt1A1 MET 38 HG3 0.04 -0.02 0.07 -0.04 2.56 2.61 1jt1A1 MET 38 HE3 0.06 -0.03 0.03 -0.04 2.10 2.12 1jt1A1 PRO 39 HA 0.07 0.07 0.43 -0.51 4.44 4.50 1jt1A1 PRO 39 HB2 0.05 0.07 -0.02 -0.04 2.28 2.35 1jt1A1 PRO 39 HB3 0.08 -0.20 0.17 -0.04 2.02 2.02 1jt1A1 PRO 39 HG2 0.07 -0.03 0.15 -0.04 2.03 2.17 1jt1A1 PRO 39 HG3 0.20 0.06 0.15 -0.04 2.03 2.39 1jt1A1 PRO 39 HD2 0.08 0.03 0.19 -0.04 3.68 3.95 1jt1A1 PRO 39 HD3 0.21 0.24 0.28 -0.04 3.65 4.33 1jt1A1 ASN 40 H 0.06 0.02 0.20 -0.55 8.53 8.27 1jt1A1 ASN 40 HA 0.03 0.22 0.79 -0.75 4.76 5.05 1jt1A1 ASN 40 HB2 0.06 -0.07 0.10 -0.04 2.88 2.93 1jt1A1 ASN 40 HB3 0.03 0.11 0.11 -0.04 2.79 3.00 1jt1A1 ASN 40 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1jt1A1 ASN 40 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 1jt1A1 PRO 41 HA 0.07 0.06 0.48 -0.51 4.44 4.53 1jt1A1 PRO 41 HB2 0.00 0.09 -0.09 -0.04 2.28 2.24 1jt1A1 PRO 41 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1jt1A1 PRO 41 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 1jt1A1 PRO 41 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 1jt1A1 PRO 41 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1jt1A1 PRO 41 HD3 0.01 0.15 0.13 -0.04 3.65 3.91 1jt1A1 PHE 42 H 0.15 0.36 0.16 -0.55 8.34 8.45 1jt1A1 PHE 42 HA -0.03 0.14 0.73 -0.75 4.62 4.72 1jt1A1 PHE 42 HB2 0.07 -0.21 -0.63 -0.04 3.15 2.34 1jt1A1 PHE 42 HB3 0.19 0.20 -0.21 -0.04 3.06 3.19 1jt1A1 PHE 42 HD2 0.09 0.07 -0.23 -0.04 7.28 7.17 1jt1A1 PHE 42 HE2 -0.28 -0.05 -0.07 -0.04 7.38 6.94 1jt1A1 PHE 42 HZ -0.23 -0.04 -0.09 -0.04 7.32 6.92 1jt1A1 PRO 43 HA -0.02 0.09 0.44 -0.51 4.44 4.43 1jt1A1 PRO 43 HB2 -0.02 0.13 -0.03 -0.04 2.28 2.33 1jt1A1 PRO 43 HB3 -0.14 -0.02 0.08 -0.04 2.02 1.90 1jt1A1 PRO 43 HG2 -1.34 0.01 0.05 -0.04 2.03 0.71 1jt1A1 PRO 43 HG3 -0.74 0.01 0.03 -0.04 2.03 1.30 1jt1A1 PRO 43 HD2 -2.01 0.04 0.16 -0.04 3.68 1.82 1jt1A1 PRO 43 HD3 -0.55 0.11 0.09 -0.04 3.65 3.25 1jt1A1 PRO 44 HA 0.26 0.13 0.60 -0.51 4.44 4.91 1jt1A1 PRO 44 HB2 0.08 0.01 0.08 -0.04 2.28 2.41 1jt1A1 PRO 44 HB3 0.03 -0.05 0.17 -0.04 2.02 2.14 1jt1A1 PRO 44 HG2 0.09 -0.00 0.04 -0.04 2.03 2.12 1jt1A1 PRO 44 HG3 0.03 0.05 0.17 -0.04 2.03 2.24 1jt1A1 PRO 44 HD2 0.06 0.01 0.24 -0.04 3.68 3.95 1jt1A1 PRO 44 HD3 0.05 0.17 0.24 -0.04 3.65 4.07 1jt1A1 PHE 45 H -0.09 0.33 0.33 -0.55 8.34 8.36 1jt1A1 PHE 45 HA 0.24 0.12 0.55 -0.75 4.62 4.77 1jt1A1 PHE 45 HB2 0.24 0.00 0.05 -0.04 3.15 3.41 1jt1A1 PHE 45 HB3 0.39 0.17 -0.29 -0.04 3.06 3.28 1jt1A1 PHE 45 HD2 0.20 0.30 -0.34 -0.04 7.28 7.41 1jt1A1 PHE 45 HE2 -0.42 -0.01 -0.12 -0.04 7.38 6.79 1jt1A1 PHE 45 HZ -0.51 -0.05 -0.08 -0.04 7.32 6.64 1jt1A1 ARG 47 H 0.30 0.20 0.13 -0.55 8.46 8.54 1jt1A1 ARG 47 HA -0.41 0.08 0.82 -0.75 4.34 4.08 1jt1A1 ARG 47 HB2 -0.02 0.02 0.05 -0.04 1.90 1.90 1jt1A1 ARG 47 HB3 0.02 -0.00 0.09 -0.04 1.80 1.87 1jt1A1 ARG 47 HG2 -0.22 -0.10 -0.32 -0.04 1.67 0.99 1jt1A1 ARG 47 HG3 -0.95 0.06 -0.13 -0.04 1.67 0.62 1jt1A1 ARG 47 HD2 -0.19 0.29 0.01 -0.04 3.22 3.28 1jt1A1 ARG 47 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1jt1A1 ILE 48 H -0.25 0.52 0.39 -0.55 8.25 8.36 1jt1A1 ILE 48 HA 0.04 0.08 0.54 -0.75 4.18 4.09 1jt1A1 ILE 48 HB -0.12 0.04 -0.00 -0.04 1.89 1.76 1jt1A1 ILE 48 HG12 -0.41 0.02 -0.11 -0.04 1.49 0.94 1jt1A1 ILE 48 HG13 -0.37 -0.03 -0.08 -0.04 1.21 0.69 1jt1A1 ILE 48 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.54 1jt1A1 ILE 48 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.62 1jt1A1 ALA 49 H -0.14 0.46 0.15 -0.55 8.40 8.33 1jt1A1 ALA 49 HA -0.01 0.08 0.42 -0.75 4.34 4.07 1jt1A1 ALA 49 HB3 0.01 0.02 -0.18 -0.04 1.41 1.21 1jt1A1 GLY 50 H -0.01 0.16 0.17 -0.55 8.43 8.20 1jt1A1 GLY 50 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 1jt1A1 GLY 50 HA3 -0.00 -0.13 0.49 -0.51 4.01 3.85 1jt1A1 ASN 51 H -0.02 0.08 0.24 -0.55 8.53 8.28 1jt1A1 ASN 51 HA 0.01 0.24 0.92 -0.75 4.76 5.18 1jt1A1 ASN 51 HB2 0.06 0.11 0.35 -0.04 2.88 3.36 1jt1A1 ASN 51 HB3 0.04 -0.02 0.13 -0.04 2.79 2.90 1jt1A1 ASN 51 HD21 -0.01 -0.10 -0.01 -0.04 7.03 6.87 1jt1A1 ASN 51 HD22 -0.01 0.51 0.11 -0.04 7.74 8.31 1jt1A1 LEU 52 H -0.15 0.62 -0.10 -0.55 8.37 8.19 1jt1A1 LEU 52 HA 0.03 0.28 1.02 -0.75 4.35 4.92 1jt1A1 LEU 52 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.48 1jt1A1 LEU 52 HB3 -0.07 0.07 0.13 -0.04 1.64 1.73 1jt1A1 LEU 52 HG -0.00 0.00 -0.34 -0.04 1.64 1.26 1jt1A1 LEU 52 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 1jt1A1 LEU 52 HD23 -0.09 -0.02 -0.17 -0.04 0.89 0.57 1jt1A1 TYR 53 H 0.18 0.66 0.39 -0.55 8.29 8.97 1jt1A1 TYR 53 HA -0.12 0.06 1.07 -0.75 4.56 4.82 1jt1A1 TYR 53 HB2 -0.07 -0.04 0.05 -0.04 3.06 2.96 1jt1A1 TYR 53 HB3 -0.04 0.12 -0.07 -0.04 2.98 2.95 1jt1A1 TYR 53 HD2 0.01 0.10 -0.28 -0.04 7.15 6.94 1jt1A1 TYR 53 HE2 0.07 0.01 -0.09 -0.04 6.85 6.79 1jt1A1 TYR 54 H -0.38 0.70 0.36 -0.55 8.29 8.42 1jt1A1 TYR 54 HA -0.42 0.15 0.93 -0.75 4.56 4.47 1jt1A1 TYR 54 HB2 -0.96 -0.02 0.07 -0.04 3.06 2.11 1jt1A1 TYR 54 HB3 -1.35 0.01 0.21 -0.04 2.98 1.81 1jt1A1 TYR 54 HD2 -0.20 0.08 -0.08 -0.04 7.15 6.90 1jt1A1 TYR 54 HE2 -0.21 0.07 -0.20 -0.04 6.85 6.47 1jt1A1 VAL 55 H -0.74 0.55 0.17 -0.55 8.24 7.68 1jt1A1 VAL 55 HA -0.21 0.24 0.83 -0.75 4.13 4.24 1jt1A1 VAL 55 HB -0.15 0.02 0.13 -0.04 2.12 2.07 1jt1A1 VAL 55 HG13 -0.07 -0.01 -0.34 -0.04 0.97 0.51 1jt1A1 VAL 55 HG23 -0.22 -0.02 -0.34 -0.04 0.95 0.32 1jt1A1 GLY 56 H -1.77 0.04 -0.01 -0.55 8.43 6.14 1jt1A1 GLY 56 HA2 -0.35 0.18 0.67 -0.51 4.01 4.00 1jt1A1 GLY 56 HA3 -0.71 -0.22 0.52 -0.51 4.01 3.09 1jt1A1 THR 57 H -0.04 0.52 0.21 -0.55 8.28 8.42 1jt1A1 THR 57 HA 0.14 0.18 0.67 -0.75 4.39 4.63 1jt1A1 THR 57 HB 0.06 0.14 0.12 -0.04 4.32 4.61 1jt1A1 THR 57 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1jt1A1 ASP 66 H 0.13 0.56 0.17 -0.55 8.40 8.71 1jt1A1 ASP 66 HA 0.00 0.19 0.59 -0.75 4.63 4.66 1jt1A1 ASP 66 HB2 0.16 -0.04 0.12 -0.04 2.71 2.92 1jt1A1 ASP 66 HB3 0.25 0.21 -0.03 -0.04 2.70 3.08 1jt1A1 ASP 67 H 0.06 0.03 -0.46 -0.55 8.40 7.49 1jt1A1 ASP 67 HA 0.06 0.07 0.85 -0.75 4.63 4.85 1jt1A1 ASP 67 HB2 0.09 0.10 -0.09 -0.04 2.71 2.77 1jt1A1 ASP 67 HB3 0.12 -0.05 0.14 -0.04 2.70 2.87 1jt1A1 LEU 68 H 0.06 0.12 0.15 -0.55 8.37 8.16 1jt1A1 LEU 68 HA -0.17 0.13 0.53 -0.75 4.35 4.09 1jt1A1 LEU 68 HB2 -0.06 -0.07 0.22 -0.04 1.64 1.69 1jt1A1 LEU 68 HB3 -0.17 0.14 0.14 -0.04 1.64 1.71 1jt1A1 LEU 68 HG 0.06 -0.06 0.17 -0.04 1.64 1.77 1jt1A1 LEU 68 HD13 -0.18 0.06 0.15 -0.04 0.93 0.93 1jt1A1 LEU 68 HD23 -0.34 0.02 0.02 -0.04 0.89 0.54 1jt1A1 ALA 69 H 0.00 0.56 0.37 -0.55 8.40 8.78 1jt1A1 ALA 69 HA -0.03 0.02 0.73 -0.75 4.34 4.30 1jt1A1 ALA 69 HB3 0.29 0.00 -0.09 -0.04 1.41 1.57 1jt1A1 SER 70 H -0.80 0.12 0.28 -0.55 8.46 7.51 1jt1A1 SER 70 HA -0.21 0.36 1.04 -0.75 4.49 4.93 1jt1A1 SER 70 HB2 -0.37 -0.06 -0.25 -0.04 3.95 3.23 1jt1A1 SER 70 HB3 -0.22 0.08 0.01 -0.04 3.93 3.76 1jt1A1 TYR 71 H -0.07 0.47 0.36 -0.55 8.29 8.49 1jt1A1 TYR 71 HA -0.18 0.26 1.15 -0.75 4.56 5.04 1jt1A1 TYR 71 HB2 -0.13 -0.08 -0.00 -0.04 3.06 2.81 1jt1A1 TYR 71 HB3 -0.11 0.05 -0.05 -0.04 2.98 2.82 1jt1A1 TYR 71 HD2 -0.08 0.05 -0.16 -0.04 7.15 6.93 1jt1A1 TYR 71 HE2 -0.02 0.07 -0.19 -0.04 6.85 6.66 1jt1A1 LEU 72 H 0.02 0.69 0.33 -0.55 8.37 8.87 1jt1A1 LEU 72 HA -0.07 0.35 1.13 -0.75 4.35 5.01 1jt1A1 LEU 72 HB2 -0.08 -0.01 -0.15 -0.04 1.64 1.35 1jt1A1 LEU 72 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.51 1jt1A1 LEU 72 HG -0.21 0.01 -0.32 -0.04 1.64 1.08 1jt1A1 LEU 72 HD13 -0.09 0.04 -0.15 -0.04 0.93 0.70 1jt1A1 LEU 72 HD23 -0.28 -0.01 -0.17 -0.04 0.89 0.40 1jt1A1 ILE 73 H -0.09 0.66 0.33 -0.55 8.25 8.61 1jt1A1 ILE 73 HA 0.01 0.37 1.12 -0.75 4.18 4.92 1jt1A1 ILE 73 HB -0.09 -0.09 0.17 -0.04 1.89 1.83 1jt1A1 ILE 73 HG12 -0.08 -0.03 -0.14 -0.04 1.49 1.21 1jt1A1 ILE 73 HG13 -0.03 0.04 -0.12 -0.04 1.21 1.06 1jt1A1 ILE 73 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.67 1jt1A1 ILE 73 HD13 -0.10 -0.05 -0.34 -0.04 0.88 0.35 1jt1A1 VAL 74 H -0.02 0.57 0.26 -0.55 8.24 8.50 1jt1A1 VAL 74 HA -0.24 0.08 0.74 -0.75 4.13 3.97 1jt1A1 VAL 74 HB -0.18 0.01 0.13 -0.04 2.12 2.04 1jt1A1 VAL 74 HG13 -0.39 -0.00 -0.16 -0.04 0.97 0.37 1jt1A1 VAL 74 HG23 -1.20 0.00 -0.19 -0.04 0.95 -0.48 1jt1A1 THR 75 H -0.10 0.45 0.22 -0.55 8.28 8.29 1jt1A1 THR 75 HA -0.03 0.24 1.01 -0.75 4.39 4.86 1jt1A1 THR 75 HB -0.03 0.08 0.14 -0.04 4.32 4.48 1jt1A1 THR 75 HG23 -0.05 0.06 -0.24 -0.04 1.22 0.95 1jt1A1 PRO 76 HA -0.00 0.10 0.48 -0.51 4.44 4.51 1jt1A1 PRO 76 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 1jt1A1 PRO 76 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1jt1A1 PRO 76 HG2 0.00 0.06 0.13 -0.04 2.03 2.18 1jt1A1 PRO 76 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1jt1A1 PRO 76 HD2 -0.01 0.25 0.33 -0.04 3.68 4.21 1jt1A1 PRO 76 HD3 -0.01 0.16 0.27 -0.04 3.65 4.03 1jt1A1 ARG 78 H -0.02 0.05 -0.45 -0.55 8.46 7.49 1jt1A1 ARG 78 HA -0.02 0.27 0.98 -0.75 4.34 4.82 1jt1A1 ARG 78 HB2 -0.02 -0.09 0.05 -0.04 1.90 1.79 1jt1A1 ARG 78 HB3 -0.02 0.05 0.20 -0.04 1.80 1.98 1jt1A1 ARG 78 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.47 1jt1A1 ARG 78 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 1jt1A1 ARG 78 HD2 -0.01 0.23 -0.14 -0.04 3.22 3.26 1jt1A1 ARG 78 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.08 1jt1A1 GLY 79 H -0.04 0.41 -0.20 -0.55 8.43 8.06 1jt1A1 GLY 79 HA2 -0.05 0.03 0.37 -0.51 4.01 3.85 1jt1A1 GLY 79 HA3 -0.05 0.22 0.89 -0.51 4.01 4.56 1jt1A1 ASN 80 H -0.08 0.77 0.41 -0.55 8.53 9.08 1jt1A1 ASN 80 HA -0.11 0.33 1.29 -0.75 4.76 5.51 1jt1A1 ASN 80 HB2 -0.11 -0.03 -0.12 -0.04 2.88 2.57 1jt1A1 ASN 80 HB3 -0.17 0.04 -0.03 -0.04 2.79 2.60 1jt1A1 ASN 80 HD21 -0.12 -0.06 -0.07 -0.04 7.03 6.73 1jt1A1 ASN 80 HD22 -0.09 0.06 -0.18 -0.04 7.74 7.49 1jt1A1 ILE 81 H -0.11 0.58 0.39 -0.55 8.25 8.56 1jt1A1 ILE 81 HA -0.11 0.19 0.97 -0.75 4.18 4.48 1jt1A1 ILE 81 HB -0.14 -0.08 0.09 -0.04 1.89 1.73 1jt1A1 ILE 81 HG12 -0.11 0.02 -0.16 -0.04 1.49 1.20 1jt1A1 ILE 81 HG13 -0.09 0.02 -0.25 -0.04 1.21 0.84 1jt1A1 ILE 81 HG23 -0.23 -0.01 -0.27 -0.04 0.93 0.38 1jt1A1 ILE 81 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.51 1jt1A1 LEU 82 H -0.11 0.72 0.37 -0.55 8.37 8.80 1jt1A1 LEU 82 HA -0.09 0.35 1.05 -0.75 4.35 4.91 1jt1A1 LEU 82 HB2 -0.05 -0.00 -0.08 -0.04 1.64 1.47 1jt1A1 LEU 82 HB3 -0.08 -0.02 0.09 -0.04 1.64 1.59 1jt1A1 LEU 82 HG -0.06 -0.05 -0.43 -0.04 1.64 1.06 1jt1A1 LEU 82 HD13 -0.06 0.06 -0.08 -0.04 0.93 0.81 1jt1A1 LEU 82 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.71 1jt1A1 ILE 83 H -0.06 0.57 0.31 -0.55 8.25 8.52 1jt1A1 ILE 83 HA -0.12 0.20 0.99 -0.75 4.18 4.49 1jt1A1 ILE 83 HB 0.06 -0.06 0.11 -0.04 1.89 1.95 1jt1A1 ILE 83 HG12 -0.49 0.00 -0.29 -0.04 1.49 0.67 1jt1A1 ILE 83 HG13 -0.21 0.06 -0.33 -0.04 1.21 0.69 1jt1A1 ILE 83 HG23 -0.08 -0.02 -0.29 -0.04 0.93 0.50 1jt1A1 ILE 83 HD13 -0.45 -0.00 -0.19 -0.04 0.88 0.19 1jt1A1 ASN 84 H -0.00 0.73 0.39 -0.55 8.53 9.10 1jt1A1 ASN 84 HA 0.01 -0.03 0.64 -0.75 4.76 4.63 1jt1A1 ASN 84 HB2 -0.01 0.30 0.54 -0.04 2.88 3.66 1jt1A1 ASN 84 HB3 0.01 -0.07 0.20 -0.04 2.79 2.88 1jt1A1 ASN 84 HD21 0.07 -0.12 0.03 -0.04 7.03 6.97 1jt1A1 ASN 84 HD22 0.13 0.45 0.13 -0.04 7.74 8.41 1jt1A1 SER 85 H -0.04 0.25 0.21 -0.55 8.46 8.33 1jt1A1 SER 85 HA -0.05 0.19 0.44 -0.75 4.49 4.31 1jt1A1 SER 85 HB2 -0.07 -0.04 -0.41 -0.04 3.95 3.40 1jt1A1 SER 85 HB3 -0.10 0.04 -0.18 -0.04 3.93 3.65 1jt1A1 ASP 86 H -0.09 0.19 -0.26 -0.55 8.40 7.68 1jt1A1 ASP 86 HA -0.21 0.28 0.14 -0.75 4.63 4.08 1jt1A1 ASP 86 HB2 -0.08 0.18 -0.18 -0.04 2.71 2.59 1jt1A1 ASP 86 HB3 -0.11 -0.17 0.17 -0.04 2.70 2.55 1jt1A1 LEU 87 H -0.08 0.10 0.15 -0.55 8.37 7.99 1jt1A1 LEU 87 HA -0.01 0.17 0.70 -0.75 4.35 4.44 1jt1A1 LEU 87 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 1jt1A1 LEU 87 HB3 0.05 -0.00 0.15 -0.04 1.64 1.79 1jt1A1 LEU 87 HG -0.08 -0.02 0.10 -0.04 1.64 1.59 1jt1A1 LEU 87 HD13 0.12 0.04 0.01 -0.04 0.93 1.06 1jt1A1 LEU 87 HD23 0.05 0.04 -0.07 -0.04 0.89 0.87 1jt1A1 GLU 89 H 0.04 0.20 0.11 -0.55 8.60 8.40 1jt1A1 GLU 89 HA 0.01 0.09 0.37 -0.75 4.29 4.00 1jt1A1 GLU 89 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 1jt1A1 GLU 89 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1jt1A1 GLU 89 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1jt1A1 GLU 89 HG3 0.06 -0.03 -0.00 -0.04 2.34 2.32 1jt1A1 ALA 90 H 0.02 0.06 -0.24 -0.55 8.40 7.70 1jt1A1 ALA 90 HA 0.00 0.10 0.33 -0.75 4.34 4.02 1jt1A1 ALA 90 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1jt1A1 ASN 91 H -0.01 0.43 -0.52 -0.55 8.53 7.88 1jt1A1 ASN 91 HA -0.03 0.12 0.66 -0.75 4.76 4.76 1jt1A1 ASN 91 HB2 -0.05 0.16 0.01 -0.04 2.88 2.97 1jt1A1 ASN 91 HB3 -0.05 0.00 0.06 -0.04 2.79 2.76 1jt1A1 ASN 91 HD21 0.02 0.05 -0.06 -0.04 7.03 6.99 1jt1A1 ASN 91 HD22 -0.00 0.09 -0.15 -0.04 7.74 7.63 1jt1A1 VAL 92 H -0.02 0.51 -0.16 -0.55 8.24 8.01 1jt1A1 VAL 92 HA -0.03 0.05 0.41 -0.75 4.13 3.81 1jt1A1 VAL 92 HB 0.00 0.11 0.16 -0.04 2.12 2.35 1jt1A1 VAL 92 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 1jt1A1 VAL 92 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1jt1A1 PRO 93 HA -0.15 0.05 0.41 -0.51 4.44 4.24 1jt1A1 PRO 93 HB2 -0.05 0.06 -0.03 -0.04 2.28 2.21 1jt1A1 PRO 93 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 1jt1A1 PRO 93 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1jt1A1 PRO 93 HG3 -0.03 0.02 0.02 -0.04 2.03 1.99 1jt1A1 PRO 93 HD2 -0.03 0.29 -0.20 -0.04 3.68 3.69 1jt1A1 PRO 93 HD3 -0.02 0.17 0.12 -0.04 3.65 3.87 1jt1A1 MET 94 H -0.07 0.17 -0.43 -0.55 8.47 7.60 1jt1A1 MET 94 HA -0.07 0.04 0.47 -0.75 4.52 4.20 1jt1A1 MET 94 HB2 -0.05 0.09 0.08 -0.04 2.15 2.22 1jt1A1 MET 94 HB3 -0.04 -0.01 -0.02 -0.04 2.03 1.92 1jt1A1 MET 94 HG2 -0.03 -0.02 0.00 -0.04 2.63 2.55 1jt1A1 MET 94 HG3 -0.04 0.03 0.06 -0.04 2.56 2.58 1jt1A1 MET 94 HE3 0.01 0.00 -0.20 -0.04 2.10 1.86 1jt1A1 ILE 95 H -0.11 0.68 -0.02 -0.55 8.25 8.25 1jt1A1 ILE 95 HA -0.13 0.23 0.54 -0.75 4.18 4.07 1jt1A1 ILE 95 HB -0.09 0.06 0.15 -0.04 1.89 1.97 1jt1A1 ILE 95 HG12 -0.14 0.09 0.02 -0.04 1.49 1.41 1jt1A1 ILE 95 HG13 -0.10 0.02 0.03 -0.04 1.21 1.13 1jt1A1 ILE 95 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 1jt1A1 ILE 95 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.58 1jt1A1 LYS 96 H -0.35 0.59 -0.11 -0.55 8.42 8.00 1jt1A1 LYS 96 HA -0.79 -0.02 0.40 -0.75 4.32 3.16 1jt1A1 LYS 96 HB2 -1.51 0.01 0.08 -0.04 1.87 0.41 1jt1A1 LYS 96 HB3 -0.47 0.11 0.15 -0.04 1.79 1.53 1jt1A1 LYS 96 HG2 -0.33 0.01 -0.24 -0.04 1.46 0.87 1jt1A1 LYS 96 HG3 -0.71 -0.10 0.03 -0.04 1.46 0.64 1jt1A1 LYS 96 HD2 -0.40 0.01 -0.03 -0.04 1.69 1.24 1jt1A1 LYS 96 HD3 -0.23 0.01 -0.02 -0.04 1.68 1.39 1jt1A1 LYS 96 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.85 1jt1A1 LYS 96 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1jt1A1 ALA 97 H -0.19 0.57 -0.20 -0.55 8.40 8.03 1jt1A1 ALA 97 HA -0.12 -0.01 0.44 -0.75 4.34 3.90 1jt1A1 ALA 97 HB3 -0.08 0.02 0.12 -0.04 1.41 1.42 1jt1A1 SER 98 H -0.11 0.51 -0.21 -0.55 8.46 8.11 1jt1A1 SER 98 HA -0.03 0.02 0.43 -0.75 4.49 4.15 1jt1A1 SER 98 HB2 -0.09 0.13 0.23 -0.04 3.95 4.18 1jt1A1 SER 98 HB3 -0.05 -0.08 0.07 -0.04 3.93 3.83 1jt1A1 ILE 99 H -0.09 0.61 -0.13 -0.55 8.25 8.09 1jt1A1 ILE 99 HA 0.03 -0.00 0.36 -0.75 4.18 3.81 1jt1A1 ILE 99 HB -0.02 0.10 0.06 -0.04 1.89 1.98 1jt1A1 ILE 99 HG12 0.00 -0.08 -0.10 -0.04 1.49 1.27 1jt1A1 ILE 99 HG13 -0.04 0.16 0.01 -0.04 1.21 1.30 1jt1A1 ILE 99 HG23 0.13 -0.00 -0.48 -0.04 0.93 0.53 1jt1A1 ILE 99 HD13 0.15 -0.03 -0.16 -0.04 0.88 0.80 1jt1A1 LYS 100 H -0.07 0.54 -0.21 -0.55 8.42 8.13 1jt1A1 LYS 100 HA -0.03 0.27 0.49 -0.75 4.32 4.30 1jt1A1 LYS 100 HB2 -0.07 0.08 0.14 -0.04 1.87 1.99 1jt1A1 LYS 100 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 1jt1A1 LYS 100 HG2 -0.00 -0.01 0.08 -0.04 1.46 1.50 1jt1A1 LYS 100 HG3 -0.04 0.01 0.05 -0.04 1.46 1.43 1jt1A1 LYS 100 HD2 -0.04 -0.12 0.01 -0.04 1.69 1.50 1jt1A1 LYS 100 HD3 -0.10 0.04 -0.07 -0.04 1.68 1.51 1jt1A1 LYS 100 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1jt1A1 LYS 100 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.95 1jt1A1 LYS 101 H -0.05 0.61 -0.12 -0.55 8.42 8.30 1jt1A1 LYS 101 HA -0.05 -0.03 0.41 -0.75 4.32 3.91 1jt1A1 LYS 101 HB2 -0.03 0.00 0.14 -0.04 1.87 1.94 1jt1A1 LYS 101 HB3 -0.02 0.13 0.19 -0.04 1.79 2.05 1jt1A1 LYS 101 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1jt1A1 LYS 101 HG3 0.00 0.02 -0.18 -0.04 1.46 1.26 1jt1A1 LYS 101 HD2 -0.03 0.00 0.12 -0.04 1.69 1.75 1jt1A1 LYS 101 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.62 1jt1A1 LYS 101 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1jt1A1 LYS 101 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 1jt1A1 LEU 102 H -0.06 0.43 -0.30 -0.55 8.37 7.89 1jt1A1 LEU 102 HA -0.09 0.04 0.42 -0.75 4.35 3.97 1jt1A1 LEU 102 HB2 -0.04 0.13 0.04 -0.04 1.64 1.74 1jt1A1 LEU 102 HB3 -0.23 -0.09 0.01 -0.04 1.64 1.28 1jt1A1 LEU 102 HG 0.04 0.17 -0.01 -0.04 1.64 1.81 1jt1A1 LEU 102 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1jt1A1 LEU 102 HD23 0.20 -0.03 -0.23 -0.04 0.89 0.79 1jt1A1 GLY 103 H -0.21 0.45 -0.62 -0.55 8.43 7.51 1jt1A1 GLY 103 HA2 -0.20 0.04 0.28 -0.51 4.01 3.62 1jt1A1 GLY 103 HA3 -0.39 0.06 0.61 -0.51 4.01 3.77 1jt1A1 PHE 104 H -0.26 0.37 -0.06 -0.55 8.34 7.84 1jt1A1 PHE 104 HA -0.06 0.15 0.77 -0.75 4.62 4.72 1jt1A1 PHE 104 HB2 -0.11 0.07 -0.11 -0.04 3.15 2.95 1jt1A1 PHE 104 HB3 -0.09 -0.09 -0.01 -0.04 3.06 2.83 1jt1A1 PHE 104 HD2 -0.21 0.01 -0.11 -0.04 7.28 6.93 1jt1A1 PHE 104 HE2 -0.67 -0.03 -0.12 -0.04 7.38 6.52 1jt1A1 PHE 104 HZ -0.21 -0.03 -0.09 -0.04 7.32 6.96 1jt1A1 LYS 105 H 0.15 0.15 0.06 -0.55 8.42 8.22 1jt1A1 LYS 105 HA 0.08 0.24 0.87 -0.75 4.32 4.75 1jt1A1 LYS 105 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 1jt1A1 LYS 105 HB3 0.05 -0.09 0.01 -0.04 1.79 1.71 1jt1A1 LYS 105 HG2 0.03 0.08 -0.09 -0.04 1.46 1.44 1jt1A1 LYS 105 HG3 0.05 0.04 -0.08 -0.04 1.46 1.43 1jt1A1 LYS 105 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1jt1A1 LYS 105 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1jt1A1 LYS 105 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1jt1A1 LYS 105 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 1jt1A1 PHE 106 H 0.19 0.24 0.10 -0.55 8.34 8.31 1jt1A1 PHE 106 HA -0.03 0.09 0.37 -0.75 4.62 4.30 1jt1A1 PHE 106 HB2 -0.02 0.05 0.11 -0.04 3.15 3.25 1jt1A1 PHE 106 HB3 -0.02 0.02 0.06 -0.04 3.06 3.07 1jt1A1 PHE 106 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 1jt1A1 PHE 106 HE2 -0.05 -0.00 -0.09 -0.04 7.38 7.19 1jt1A1 PHE 106 HZ -0.05 -0.03 -0.06 -0.04 7.32 7.13 1jt1A1 SER 107 H 0.08 0.03 -0.23 -0.55 8.46 7.80 1jt1A1 SER 107 HA -0.13 0.20 0.39 -0.75 4.49 4.21 1jt1A1 SER 107 HB2 -0.03 0.08 0.08 -0.04 3.95 4.04 1jt1A1 SER 107 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1jt1A1 ASP 108 H -0.00 0.25 -0.62 -0.55 8.40 7.48 1jt1A1 ASP 108 HA -0.04 0.17 0.56 -0.75 4.63 4.57 1jt1A1 ASP 108 HB2 -0.00 0.14 0.08 -0.04 2.71 2.89 1jt1A1 ASP 108 HB3 -0.04 -0.14 0.18 -0.04 2.70 2.66 1jt1A1 THR 109 H -0.14 0.46 -0.45 -0.55 8.28 7.59 1jt1A1 THR 109 HA -0.10 -0.01 0.52 -0.75 4.39 4.04 1jt1A1 THR 109 HB -0.30 0.05 0.11 -0.04 4.32 4.13 1jt1A1 THR 109 HG23 -0.14 -0.05 -0.20 -0.04 1.22 0.79 1jt1A1 LYS 110 H -0.09 0.56 0.43 -0.55 8.42 8.77 1jt1A1 LYS 110 HA -0.07 0.23 0.69 -0.75 4.32 4.41 1jt1A1 LYS 110 HB2 -0.06 0.00 0.06 -0.04 1.87 1.83 1jt1A1 LYS 110 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.72 1jt1A1 LYS 110 HG2 -0.06 0.09 0.13 -0.04 1.46 1.58 1jt1A1 LYS 110 HG3 -0.05 0.11 0.16 -0.04 1.46 1.65 1jt1A1 LYS 110 HD2 -0.04 -0.06 0.05 -0.04 1.69 1.60 1jt1A1 LYS 110 HD3 -0.05 0.07 -0.09 -0.04 1.68 1.57 1jt1A1 LYS 110 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1jt1A1 LYS 110 HE3 -0.03 0.14 0.01 -0.04 2.99 3.07 1jt1A1 ILE 111 H -0.08 0.33 0.23 -0.55 8.25 8.18 1jt1A1 ILE 111 HA -0.03 0.25 1.01 -0.75 4.18 4.65 1jt1A1 ILE 111 HB -0.09 -0.08 0.02 -0.04 1.89 1.70 1jt1A1 ILE 111 HG12 -0.03 0.08 -0.10 -0.04 1.49 1.41 1jt1A1 ILE 111 HG13 -0.05 -0.06 -0.48 -0.04 1.21 0.58 1jt1A1 ILE 111 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1jt1A1 ILE 111 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.62 1jt1A1 LEU 112 H 0.01 0.78 0.24 -0.55 8.37 8.85 1jt1A1 LEU 112 HA -0.07 0.30 1.01 -0.75 4.35 4.83 1jt1A1 LEU 112 HB2 -0.12 0.03 -0.21 -0.04 1.64 1.29 1jt1A1 LEU 112 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1jt1A1 LEU 112 HG -0.03 -0.04 -0.35 -0.04 1.64 1.17 1jt1A1 LEU 112 HD13 -0.09 0.03 -0.15 -0.04 0.93 0.68 1jt1A1 LEU 112 HD23 -0.54 -0.03 -0.14 -0.04 0.89 0.14 1jt1A1 LEU 113 H -0.09 0.73 0.44 -0.55 8.37 8.90 1jt1A1 LEU 113 HA 0.13 0.31 0.99 -0.75 4.35 5.03 1jt1A1 LEU 113 HB2 -0.49 -0.05 -0.08 -0.04 1.64 0.99 1jt1A1 LEU 113 HB3 -0.22 -0.01 0.06 -0.04 1.64 1.43 1jt1A1 LEU 113 HG -0.31 0.01 -0.30 -0.04 1.64 1.00 1jt1A1 LEU 113 HD13 -1.48 -0.01 -0.18 -0.04 0.93 -0.78 1jt1A1 LEU 113 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.73 1jt1A1 ILE 114 H 0.30 0.30 0.21 -0.55 8.25 8.50 1jt1A1 ILE 114 HA 0.11 0.08 0.91 -0.75 4.18 4.52 1jt1A1 ILE 114 HB 0.10 -0.05 -0.01 -0.04 1.89 1.89 1jt1A1 ILE 114 HG12 0.18 0.08 -0.07 -0.04 1.49 1.63 1jt1A1 ILE 114 HG13 0.16 -0.02 -0.30 -0.04 1.21 1.01 1jt1A1 ILE 114 HG23 0.21 0.01 -0.17 -0.04 0.93 0.94 1jt1A1 ILE 114 HD13 0.12 0.01 -0.33 -0.04 0.88 0.63 1jt1A1 SER 115 H 0.06 0.14 0.19 -0.55 8.46 8.30 1jt1A1 SER 115 HA 0.26 0.23 0.65 -0.75 4.49 4.88 1jt1A1 SER 115 HB2 -0.32 -0.07 0.23 -0.04 3.95 3.75 1jt1A1 SER 115 HB3 0.02 0.09 0.18 -0.04 3.93 4.19 1jt1A1 HIS 116 H -0.14 0.21 0.13 -0.55 8.41 8.07 1jt1A1 HIS 116 HA 0.04 0.10 0.25 -0.75 4.63 4.26 1jt1A1 HIS 116 HB2 0.02 -0.15 -0.00 -0.04 3.26 3.09 1jt1A1 HIS 116 HB3 0.02 0.19 -0.07 -0.04 3.20 3.30 1jt1A1 HIS 116 HD2 -0.23 -0.03 -0.49 -0.04 6.97 6.17 1jt1A1 HIS 116 HE1 -0.04 0.04 0.00 -0.04 7.75 7.70 1jt1A1 ALA 117 H 0.15 0.09 -0.04 -0.55 8.40 8.05 1jt1A1 ALA 117 HA 0.09 0.19 0.54 -0.75 4.34 4.41 1jt1A1 ALA 117 HB3 0.18 0.00 0.05 -0.04 1.41 1.60 1jt1A1 HIS 118 H 0.05 0.45 0.16 -0.55 8.41 8.52 1jt1A1 HIS 118 HA 0.19 0.23 0.69 -0.75 4.63 4.99 1jt1A1 HIS 118 HB2 0.28 -0.01 -0.05 -0.04 3.26 3.45 1jt1A1 HIS 118 HB3 -0.08 -0.04 0.02 -0.04 3.20 3.04 1jt1A1 HIS 118 HD2 0.31 0.11 0.19 -0.04 6.97 7.54 1jt1A1 HIS 118 HE1 -0.18 0.14 -0.02 -0.04 7.75 7.65 1jt1A1 PHE 119 H 0.26 0.32 0.12 -0.55 8.34 8.49 1jt1A1 PHE 119 HA -0.77 0.02 0.18 -0.75 4.62 3.30 1jt1A1 PHE 119 HB2 -0.06 0.01 0.04 -0.04 3.15 3.10 1jt1A1 PHE 119 HB3 0.14 0.35 0.06 -0.04 3.06 3.56 1jt1A1 PHE 119 HD2 -0.12 -0.04 -0.04 -0.04 7.28 7.05 1jt1A1 PHE 119 HE2 -0.22 0.01 -0.01 -0.04 7.38 7.12 1jt1A1 PHE 119 HZ -0.05 0.05 -0.00 -0.04 7.32 7.28 1jt1A1 ASP 120 H -1.31 0.09 -0.30 -0.55 8.40 6.33 1jt1A1 ASP 120 HA -0.69 0.14 0.34 -0.75 4.63 3.66 1jt1A1 ASP 120 HB2 -0.96 0.02 0.10 -0.04 2.71 1.83 1jt1A1 ASP 120 HB3 -1.62 0.08 0.04 -0.04 2.70 1.16 1jt1A1 HIS 121 H -0.53 0.34 -0.22 -0.55 8.41 7.46 1jt1A1 HIS 121 HA -0.23 0.24 1.10 -0.75 4.63 4.99 1jt1A1 HIS 121 HB2 -0.32 0.18 0.18 -0.04 3.26 3.26 1jt1A1 HIS 121 HB3 -0.20 -0.12 0.25 -0.04 3.20 3.09 1jt1A1 HIS 121 HD2 -0.24 0.12 0.13 -0.04 6.97 6.93 1jt1A1 HIS 121 HE1 0.29 0.01 -0.09 -0.04 7.75 7.91 1jt1A1 ALA 122 H -0.32 0.27 0.04 -0.55 8.40 7.84 1jt1A1 ALA 122 HA -0.07 0.10 1.00 -0.75 4.34 4.62 1jt1A1 ALA 122 HB3 -0.09 0.02 -0.07 -0.04 1.41 1.23 1jt1A1 ALA 123 H -0.26 0.46 0.08 -0.55 8.40 8.13 1jt1A1 ALA 123 HA -0.04 0.05 0.39 -0.75 4.34 3.99 1jt1A1 ALA 123 HB3 0.05 -0.01 0.21 -0.04 1.41 1.62 1jt1A1 GLY 124 H -0.06 0.52 -0.46 -0.55 8.43 7.89 1jt1A1 GLY 124 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 1jt1A1 GLY 124 HA3 -0.03 0.26 0.03 -0.51 4.01 3.76 1jt1A1 SER 125 H -0.04 0.49 -0.56 -0.55 8.46 7.81 1jt1A1 SER 125 HA -0.20 0.04 0.22 -0.75 4.49 3.80 1jt1A1 SER 125 HB2 -0.08 0.13 0.04 -0.04 3.95 3.99 1jt1A1 SER 125 HB3 -0.84 0.00 -0.10 -0.04 3.93 2.94 1jt1A1 GLU 126 H 0.01 0.27 -0.09 -0.55 8.60 8.24 1jt1A1 GLU 126 HA -0.03 0.06 0.40 -0.75 4.29 3.96 1jt1A1 GLU 126 HB2 0.06 0.17 0.00 -0.04 2.09 2.28 1jt1A1 GLU 126 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 1jt1A1 GLU 126 HG2 0.03 0.06 0.00 -0.04 2.34 2.39 1jt1A1 GLU 126 HG3 0.01 -0.04 -0.15 -0.04 2.34 2.12 1jt1A1 LEU 127 H 0.00 0.13 -0.28 -0.55 8.37 7.67 1jt1A1 LEU 127 HA 0.01 0.04 0.40 -0.75 4.35 4.05 1jt1A1 LEU 127 HB2 0.01 0.18 0.12 -0.04 1.64 1.92 1jt1A1 LEU 127 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 1jt1A1 LEU 127 HG 0.02 -0.05 0.05 -0.04 1.64 1.62 1jt1A1 LEU 127 HD13 0.02 -0.00 0.07 -0.04 0.93 0.97 1jt1A1 LEU 127 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1jt1A1 ILE 128 H -0.04 0.46 -0.12 -0.55 8.25 8.01 1jt1A1 ILE 128 HA -0.01 0.03 0.40 -0.75 4.18 3.85 1jt1A1 ILE 128 HB -0.13 0.05 0.07 -0.04 1.89 1.84 1jt1A1 ILE 128 HG12 0.18 -0.02 -0.02 -0.04 1.49 1.59 1jt1A1 ILE 128 HG13 0.02 0.15 0.04 -0.04 1.21 1.37 1jt1A1 ILE 128 HG23 -0.18 -0.01 -0.22 -0.04 0.93 0.49 1jt1A1 ILE 128 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1jt1A1 LYS 129 H -0.12 0.67 -0.11 -0.55 8.42 8.31 1jt1A1 LYS 129 HA -0.11 0.02 0.41 -0.75 4.32 3.88 1jt1A1 LYS 129 HB2 -0.06 0.07 0.17 -0.04 1.87 2.01 1jt1A1 LYS 129 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.70 1jt1A1 LYS 129 HG2 -0.13 0.07 -0.06 -0.04 1.46 1.30 1jt1A1 LYS 129 HG3 -0.23 0.15 -0.06 -0.04 1.46 1.28 1jt1A1 LYS 129 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.49 1jt1A1 LYS 129 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1jt1A1 LYS 129 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 1jt1A1 LYS 129 HE3 0.07 -0.07 0.06 -0.04 2.99 3.02 1jt1A1 GLN 130 H -0.04 0.71 -0.04 -0.55 8.47 8.56 1jt1A1 GLN 130 HA -0.02 0.00 0.42 -0.75 4.36 4.01 1jt1A1 GLN 130 HB2 -0.01 0.06 0.18 -0.04 2.15 2.34 1jt1A1 GLN 130 HB3 -0.00 -0.05 -0.02 -0.04 2.02 1.91 1jt1A1 GLN 130 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 1jt1A1 GLN 130 HG3 -0.01 0.10 0.08 -0.04 2.39 2.53 1jt1A1 GLN 130 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1jt1A1 GLN 130 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1jt1A1 GLN 131 H -0.03 0.65 -0.06 -0.55 8.47 8.48 1jt1A1 GLN 131 HA -0.01 0.08 0.66 -0.75 4.36 4.34 1jt1A1 GLN 131 HB2 0.05 0.04 0.07 -0.04 2.15 2.28 1jt1A1 GLN 131 HB3 0.13 -0.07 0.06 -0.04 2.02 2.10 1jt1A1 GLN 131 HG2 0.06 -0.04 0.00 -0.04 2.40 2.38 1jt1A1 GLN 131 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 1jt1A1 GLN 131 HE21 0.14 -0.06 -0.10 -0.04 6.97 6.91 1jt1A1 GLN 131 HE22 0.38 0.02 -0.05 -0.04 7.69 8.00 1jt1A1 THR 132 H -0.16 0.30 -0.18 -0.55 8.28 7.70 1jt1A1 THR 132 HA -0.20 0.22 1.15 -0.75 4.39 4.82 1jt1A1 THR 132 HB -0.34 0.09 0.10 -0.04 4.32 4.13 1jt1A1 THR 132 HG23 -1.04 -0.05 -0.21 -0.04 1.22 -0.12 1jt1A1 LYS 133 H -0.10 0.56 0.16 -0.55 8.42 8.48 1jt1A1 LYS 133 HA -0.06 0.05 0.39 -0.75 4.32 3.95 1jt1A1 LYS 133 HB2 -0.06 0.26 0.14 -0.04 1.87 2.17 1jt1A1 LYS 133 HB3 -0.04 -0.11 0.20 -0.04 1.79 1.79 1jt1A1 LYS 133 HG2 -0.05 0.01 -0.37 -0.04 1.46 1.01 1jt1A1 LYS 133 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.25 1jt1A1 LYS 133 HD2 -0.03 -0.11 0.02 -0.04 1.69 1.53 1jt1A1 LYS 133 HD3 -0.04 0.14 0.11 -0.04 1.68 1.85 1jt1A1 LYS 133 HE2 -0.04 0.29 -0.03 -0.04 2.99 3.17 1jt1A1 LYS 133 HE3 -0.03 -0.09 -0.05 -0.04 2.99 2.79 1jt1A1 ALA 134 H -0.14 -0.04 -0.44 -0.55 8.40 7.23 1jt1A1 ALA 134 HA -0.08 0.21 0.30 -0.75 4.34 4.01 1jt1A1 ALA 134 HB3 -0.13 -0.05 -0.38 -0.04 1.41 0.82 1jt1A1 LYS 135 H -0.03 0.68 0.25 -0.55 8.42 8.77 1jt1A1 LYS 135 HA 0.03 0.07 0.63 -0.75 4.32 4.30 1jt1A1 LYS 135 HB2 0.01 -0.02 0.23 -0.04 1.87 2.04 1jt1A1 LYS 135 HB3 0.03 -0.08 0.01 -0.04 1.79 1.70 1jt1A1 LYS 135 HG2 -0.01 0.18 0.18 -0.04 1.46 1.76 1jt1A1 LYS 135 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 1jt1A1 LYS 135 HD2 0.01 -0.10 0.02 -0.04 1.69 1.57 1jt1A1 LYS 135 HD3 -0.01 0.11 -0.27 -0.04 1.68 1.46 1jt1A1 LYS 135 HE2 -0.02 0.08 0.06 -0.04 2.99 3.07 1jt1A1 LYS 135 HE3 -0.01 -0.10 0.03 -0.04 2.99 2.87 1jt1A1 TYR 136 H 0.15 0.15 0.20 -0.55 8.29 8.23 1jt1A1 TYR 136 HA -0.01 0.27 0.74 -0.75 4.56 4.81 1jt1A1 TYR 136 HB2 -0.00 0.09 0.02 -0.04 3.06 3.13 1jt1A1 TYR 136 HB3 0.01 -0.05 0.26 -0.04 2.98 3.16 1jt1A1 TYR 136 HD2 0.02 0.28 -0.08 -0.04 7.15 7.33 1jt1A1 TYR 136 HE2 0.06 -0.03 -0.23 -0.04 6.85 6.61 1jt1A1 MET 137 H 0.17 0.66 0.35 -0.55 8.47 9.11 1jt1A1 MET 137 HA -0.01 0.28 1.04 -0.75 4.52 5.07 1jt1A1 MET 137 HB2 0.11 -0.05 0.03 -0.04 2.15 2.20 1jt1A1 MET 137 HB3 0.07 0.03 -0.04 -0.04 2.03 2.05 1jt1A1 MET 137 HG2 0.05 -0.01 -0.38 -0.04 2.63 2.24 1jt1A1 MET 137 HG3 0.06 0.10 -0.18 -0.04 2.56 2.49 1jt1A1 MET 137 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 1jt1A1 VAL 138 H -0.08 0.45 0.25 -0.55 8.24 8.31 1jt1A1 VAL 138 HA 0.01 0.13 0.81 -0.75 4.13 4.33 1jt1A1 VAL 138 HB -0.19 -0.00 -0.10 -0.04 2.12 1.78 1jt1A1 VAL 138 HG13 -0.06 0.04 -0.26 -0.04 0.97 0.66 1jt1A1 VAL 138 HG23 -0.56 0.00 -0.36 -0.04 0.95 -0.01 1jt1A1 MET 139 H -0.02 0.19 0.04 -0.55 8.47 8.13 1jt1A1 MET 139 HA -0.15 0.11 0.36 -0.75 4.52 4.09 1jt1A1 MET 139 HB2 -0.12 0.09 0.00 -0.04 2.15 2.08 1jt1A1 MET 139 HB3 -0.07 -0.03 0.08 -0.04 2.03 1.97 1jt1A1 MET 139 HG2 -0.11 0.15 -0.10 -0.04 2.63 2.53 1jt1A1 MET 139 HG3 -0.11 -0.22 -0.14 -0.04 2.56 2.05 1jt1A1 MET 139 HE3 -0.25 0.05 -0.40 -0.04 2.10 1.46 1jt1A1 ASP 140 H -0.26 0.80 0.33 -0.55 8.40 8.72 1jt1A1 ASP 140 HA -0.13 0.05 0.39 -0.75 4.63 4.19 1jt1A1 ASP 140 HB2 -0.39 0.23 0.20 -0.04 2.71 2.71 1jt1A1 ASP 140 HB3 -0.12 -0.10 0.17 -0.04 2.70 2.61 1jt1A1 GLU 141 H -0.09 0.14 -0.15 -0.55 8.60 7.95 1jt1A1 GLU 141 HA -0.07 0.11 0.31 -0.75 4.29 3.89 1jt1A1 GLU 141 HB2 -0.07 -0.02 -0.21 -0.04 2.09 1.75 1jt1A1 GLU 141 HB3 -0.10 -0.09 -0.31 -0.04 1.99 1.45 1jt1A1 GLU 141 HG2 -0.07 0.12 0.02 -0.04 2.34 2.36 1jt1A1 GLU 141 HG3 -0.07 0.01 0.02 -0.04 2.34 2.26 1jt1A1 ASP 142 H -0.05 0.60 -0.43 -0.55 8.40 7.97 1jt1A1 ASP 142 HA 0.01 0.11 0.86 -0.75 4.63 4.85 1jt1A1 ASP 142 HB2 -0.01 0.18 -0.02 -0.04 2.71 2.83 1jt1A1 ASP 142 HB3 0.04 -0.00 0.01 -0.04 2.70 2.70 1jt1A1 VAL 143 H -0.04 0.66 -0.10 -0.55 8.24 8.21 1jt1A1 VAL 143 HA -0.04 0.02 0.25 -0.75 4.13 3.60 1jt1A1 VAL 143 HB -0.04 0.11 0.16 -0.04 2.12 2.31 1jt1A1 VAL 143 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1jt1A1 VAL 143 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.73 1jt1A1 SER 144 H -0.01 0.21 -0.18 -0.55 8.46 7.94 1jt1A1 SER 144 HA -0.01 0.09 0.30 -0.75 4.49 4.12 1jt1A1 SER 144 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 1jt1A1 SER 144 HB3 -0.01 0.01 0.02 -0.04 3.93 3.92 1jt1A1 VAL 145 H 0.04 0.16 -0.42 -0.55 8.24 7.47 1jt1A1 VAL 145 HA 0.05 -0.06 0.29 -0.75 4.13 3.65 1jt1A1 VAL 145 HB 0.15 0.12 0.09 -0.04 2.12 2.44 1jt1A1 VAL 145 HG13 0.32 0.03 -0.11 -0.04 0.97 1.17 1jt1A1 VAL 145 HG23 0.12 -0.02 -0.08 -0.04 0.95 0.94 1jt1A1 ILE 146 H 0.08 0.42 -0.14 -0.55 8.25 8.06 1jt1A1 ILE 146 HA 0.32 0.03 0.41 -0.75 4.18 4.18 1jt1A1 ILE 146 HB 0.02 0.09 0.07 -0.04 1.89 2.03 1jt1A1 ILE 146 HG12 0.10 0.13 -0.02 -0.04 1.49 1.66 1jt1A1 ILE 146 HG13 -0.03 -0.03 -0.14 -0.04 1.21 0.96 1jt1A1 ILE 146 HG23 0.18 0.02 -0.21 -0.04 0.93 0.89 1jt1A1 ILE 146 HD13 0.33 -0.02 -0.15 -0.04 0.88 1.00 1jt1A1 LEU 147 H 0.02 0.62 -0.04 -0.55 8.37 8.43 1jt1A1 LEU 147 HA 0.02 0.24 0.47 -0.75 4.35 4.32 1jt1A1 LEU 147 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 1jt1A1 LEU 147 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 1jt1A1 LEU 147 HG -0.01 0.12 -0.00 -0.04 1.64 1.71 1jt1A1 LEU 147 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1jt1A1 LEU 147 HD23 0.01 0.03 0.09 -0.04 0.89 0.98 1jt1A1 SER 148 H -0.05 0.36 -0.33 -0.55 8.46 7.89 1jt1A1 SER 148 HA -0.11 0.20 0.65 -0.75 4.49 4.48 1jt1A1 SER 148 HB2 -0.13 -0.02 0.12 -0.04 3.95 3.88 1jt1A1 SER 148 HB3 -0.07 0.06 0.04 -0.04 3.93 3.92 1jt1A1 GLY 149 H -0.20 0.43 -0.45 -0.55 8.43 7.66 1jt1A1 GLY 149 HA2 -1.06 0.06 0.20 -0.51 4.01 2.69 1jt1A1 GLY 149 HA3 -0.47 0.22 0.43 -0.51 4.01 3.68 1jt1A1 GLY 150 H -0.26 0.33 -0.19 -0.55 8.43 7.76 1jt1A1 GLY 150 HA2 0.11 -0.11 0.26 -0.51 4.01 3.76 1jt1A1 GLY 150 HA3 -0.03 0.26 0.63 -0.51 4.01 4.37 1jt1A1 LYS 151 H -0.32 0.52 -0.31 -0.55 8.42 7.75 1jt1A1 LYS 151 HA -0.28 0.21 0.41 -0.75 4.32 3.91 1jt1A1 LYS 151 HB2 -0.21 -0.02 0.09 -0.04 1.87 1.69 1jt1A1 LYS 151 HB3 -0.20 -0.01 0.09 -0.04 1.79 1.63 1jt1A1 LYS 151 HG2 -1.09 0.00 0.02 -0.04 1.46 0.35 1jt1A1 LYS 151 HG3 -0.59 0.22 0.06 -0.04 1.46 1.11 1jt1A1 LYS 151 HD2 -0.21 -0.00 0.05 -0.04 1.69 1.48 1jt1A1 LYS 151 HD3 -0.21 -0.04 0.03 -0.04 1.68 1.42 1jt1A1 LYS 151 HE2 -0.36 -0.02 0.02 -0.04 2.99 2.59 1jt1A1 LYS 151 HE3 -0.33 0.06 0.03 -0.04 2.99 2.71 1jt1A1 SER 152 H -0.04 -0.02 -0.40 -0.55 8.46 7.45 1jt1A1 SER 152 HA 0.00 0.29 0.76 -0.75 4.49 4.79 1jt1A1 SER 152 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1jt1A1 SER 152 HB3 -0.02 0.05 -0.08 -0.04 3.93 3.84 1jt1A1 ASP 153 H 0.08 0.44 -0.41 -0.55 8.40 7.97 1jt1A1 ASP 153 HA 0.16 -0.05 0.37 -0.75 4.63 4.36 1jt1A1 ASP 153 HB2 0.26 0.17 0.10 -0.04 2.71 3.19 1jt1A1 ASP 153 HB3 0.21 -0.06 -0.06 -0.04 2.70 2.74 1jt1A1 PHE 154 H 0.29 0.07 0.20 -0.55 8.34 8.35 1jt1A1 PHE 154 HA 0.01 0.18 0.33 -0.75 4.62 4.39 1jt1A1 PHE 154 HB2 0.05 -0.01 -0.03 -0.04 3.15 3.12 1jt1A1 PHE 154 HB3 -0.09 0.00 0.12 -0.04 3.06 3.05 1jt1A1 PHE 154 HD2 0.02 -0.07 -0.08 -0.04 7.28 7.11 1jt1A1 PHE 154 HE2 -0.15 0.04 -0.05 -0.04 7.38 7.17 1jt1A1 PHE 154 HZ -0.89 0.12 -0.01 -0.04 7.32 6.49 1jt1A1 HIS 155 H -0.64 -0.10 -0.31 -0.55 8.41 6.81 1jt1A1 HIS 155 HA -0.37 0.29 1.07 -0.75 4.63 4.87 1jt1A1 HIS 155 HB2 -1.79 -0.02 -0.02 -0.04 3.26 1.39 1jt1A1 HIS 155 HB3 -1.16 -0.03 -0.01 -0.04 3.20 1.95 1jt1A1 HIS 155 HD2 -0.20 -0.06 0.03 -0.04 6.97 6.69 1jt1A1 HIS 155 HE1 -0.03 0.06 -0.12 -0.04 7.75 7.61 1jt1A1 TYR 156 H -0.02 -0.05 -0.06 -0.55 8.29 7.61 1jt1A1 TYR 156 HA -0.02 0.22 0.73 -0.75 4.56 4.74 1jt1A1 TYR 156 HB2 0.15 -0.00 0.07 -0.04 3.06 3.23 1jt1A1 TYR 156 HB3 0.11 0.07 0.18 -0.04 2.98 3.29 1jt1A1 TYR 156 HD2 0.11 -0.02 0.01 -0.04 7.15 7.21 1jt1A1 TYR 156 HE2 0.12 0.04 -0.03 -0.04 6.85 6.94 1jt1A1 ALA 157 H 0.02 0.27 -0.37 -0.55 8.40 7.78 1jt1A1 ALA 157 HA 0.15 0.11 0.29 -0.75 4.34 4.14 1jt1A1 ALA 157 HB3 0.04 0.06 -0.04 -0.04 1.41 1.43 1jt1A1 ASN 158 H 0.04 0.09 -0.40 -0.55 8.53 7.72 1jt1A1 ASN 158 HA 0.11 0.22 0.75 -0.75 4.76 5.08 1jt1A1 ASN 158 HB2 -0.00 0.01 0.02 -0.04 2.88 2.87 1jt1A1 ASN 158 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 1jt1A1 ASN 158 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1jt1A1 ASN 158 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 1jt1A1 ASP 160 H 0.12 0.64 -0.44 -0.55 8.40 8.17 1jt1A1 ASP 160 HA -0.05 0.16 0.88 -0.75 4.63 4.87 1jt1A1 ASP 160 HB2 0.13 0.03 0.01 -0.04 2.71 2.84 1jt1A1 ASP 160 HB3 0.17 0.04 0.22 -0.04 2.70 3.09 1jt1A1 SER 161 H -0.26 0.24 0.03 -0.55 8.46 7.92 1jt1A1 SER 161 HA -2.15 0.13 0.26 -0.75 4.49 1.98 1jt1A1 SER 161 HB2 -0.36 0.02 0.10 -0.04 3.95 3.67 1jt1A1 SER 161 HB3 -0.32 0.05 0.08 -0.04 3.93 3.70 1jt1A1 SER 162 H -0.23 0.05 -0.37 -0.55 8.46 7.36 1jt1A1 SER 162 HA -0.20 0.11 0.44 -0.75 4.49 4.08 1jt1A1 SER 162 HB2 -0.16 0.05 0.12 -0.04 3.95 3.92 1jt1A1 SER 162 HB3 -0.12 -0.03 0.08 -0.04 3.93 3.81 1jt1A1 THR 163 H -0.28 0.49 -0.36 -0.55 8.28 7.58 1jt1A1 THR 163 HA -0.56 0.15 0.88 -0.75 4.39 4.10 1jt1A1 THR 163 HB 0.08 -0.19 0.17 -0.04 4.32 4.34 1jt1A1 THR 163 HG23 -0.25 -0.03 -0.03 -0.04 1.22 0.87 1jt1A1 TYR 164 H -0.12 0.32 -0.14 -0.55 8.29 7.81 1jt1A1 TYR 164 HA 0.01 0.12 0.56 -0.75 4.56 4.51 1jt1A1 TYR 164 HB2 -0.02 -0.00 0.09 -0.04 3.06 3.09 1jt1A1 TYR 164 HB3 -0.07 0.07 0.15 -0.04 2.98 3.09 1jt1A1 TYR 164 HD2 -0.00 -0.05 -0.10 -0.04 7.15 6.96 1jt1A1 TYR 164 HE2 0.01 0.06 -0.11 -0.04 6.85 6.78 1jt1A1 PHE 165 H -0.36 0.69 0.37 -0.55 8.34 8.49 1jt1A1 PHE 165 HA 0.08 0.10 0.62 -0.75 4.62 4.67 1jt1A1 PHE 165 HB2 0.10 -0.02 0.19 -0.04 3.15 3.38 1jt1A1 PHE 165 HB3 0.15 0.04 -0.01 -0.04 3.06 3.20 1jt1A1 PHE 165 HD2 0.16 0.27 -0.23 -0.04 7.28 7.44 1jt1A1 PHE 165 HE2 0.18 -0.00 -0.20 -0.04 7.38 7.32 1jt1A1 PHE 165 HZ 0.15 -0.08 -0.37 -0.04 7.32 6.97 1jt1A1 THR 166 H 0.22 0.09 0.19 -0.55 8.28 8.24 1jt1A1 THR 166 HA 0.04 0.02 0.50 -0.75 4.39 4.20 1jt1A1 THR 166 HB 0.13 -0.04 0.15 -0.04 4.32 4.52 1jt1A1 THR 166 HG23 0.05 0.09 -0.03 -0.04 1.22 1.28 1jt1A1 GLN 167 H -0.01 0.06 0.22 -0.55 8.47 8.18 1jt1A1 GLN 167 HA -0.03 0.13 0.45 -0.75 4.36 4.16 1jt1A1 GLN 167 HB2 -0.01 -0.10 0.13 -0.04 2.15 2.12 1jt1A1 GLN 167 HB3 -0.02 0.13 0.10 -0.04 2.02 2.20 1jt1A1 GLN 167 HG2 -0.11 -0.02 -0.22 -0.04 2.40 2.01 1jt1A1 GLN 167 HG3 -0.11 -0.03 -0.00 -0.04 2.39 2.21 1jt1A1 GLN 167 HE21 -0.05 -0.09 0.03 -0.04 6.97 6.82 1jt1A1 GLN 167 HE22 -0.05 0.39 0.17 -0.04 7.69 8.16 1jt1A1 SER 168 H 0.08 0.41 0.23 -0.55 8.46 8.64 1jt1A1 SER 168 HA 0.08 0.10 0.69 -0.75 4.49 4.61 1jt1A1 SER 168 HB2 0.15 0.04 -0.29 -0.04 3.95 3.81 1jt1A1 SER 168 HB3 0.32 -0.04 -0.11 -0.04 3.93 4.06 1jt1A1 THR 169 H 0.10 0.16 0.11 -0.55 8.28 8.10 1jt1A1 THR 169 HA 0.05 0.17 0.87 -0.75 4.39 4.73 1jt1A1 THR 169 HB 0.04 0.07 -0.09 -0.04 4.32 4.30 1jt1A1 THR 169 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1jt1A1 VAL 170 H 0.01 0.16 0.09 -0.55 8.24 7.95 1jt1A1 VAL 170 HA -0.04 0.16 0.76 -0.75 4.13 4.25 1jt1A1 VAL 170 HB -0.05 -0.02 0.08 -0.04 2.12 2.09 1jt1A1 VAL 170 HG13 -0.12 -0.01 -0.25 -0.04 0.97 0.55 1jt1A1 VAL 170 HG23 -0.20 -0.00 -0.18 -0.04 0.95 0.53 1jt1A1 ASP 171 H 0.07 0.36 0.28 -0.55 8.40 8.56 1jt1A1 ASP 171 HA 0.03 0.09 0.59 -0.75 4.63 4.58 1jt1A1 ASP 171 HB2 0.06 -0.01 0.08 -0.04 2.71 2.79 1jt1A1 ASP 171 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 1jt1A1 LYS 172 H 0.00 0.40 0.06 -0.55 8.42 8.33 1jt1A1 LYS 172 HA 0.02 0.17 0.76 -0.75 4.32 4.52 1jt1A1 LYS 172 HB2 0.03 0.07 -0.20 -0.04 1.87 1.73 1jt1A1 LYS 172 HB3 0.03 -0.08 -0.03 -0.04 1.79 1.66 1jt1A1 LYS 172 HG2 0.04 0.03 -0.32 -0.04 1.46 1.16 1jt1A1 LYS 172 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 1jt1A1 LYS 172 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 1jt1A1 LYS 172 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.55 1jt1A1 LYS 172 HE2 0.06 0.00 -0.05 -0.04 2.99 2.97 1jt1A1 LYS 172 HE3 0.04 0.01 -0.00 -0.04 2.99 2.99 1jt1A1 VAL 173 H 0.01 0.19 0.07 -0.55 8.24 7.96 1jt1A1 VAL 173 HA -0.08 0.13 0.71 -0.75 4.13 4.13 1jt1A1 VAL 173 HB 0.02 0.01 0.15 -0.04 2.12 2.26 1jt1A1 VAL 173 HG13 -0.21 0.01 -0.05 -0.04 0.97 0.68 1jt1A1 VAL 173 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1jt1A1 LEU 174 H -0.13 0.60 0.16 -0.55 8.37 8.44 1jt1A1 LEU 174 HA -0.04 0.25 0.78 -0.75 4.35 4.59 1jt1A1 LEU 174 HB2 -0.07 -0.15 -0.32 -0.04 1.64 1.06 1jt1A1 LEU 174 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.56 1jt1A1 LEU 174 HG 0.04 0.03 -0.32 -0.04 1.64 1.35 1jt1A1 LEU 174 HD13 0.28 -0.01 -0.31 -0.04 0.93 0.85 1jt1A1 LEU 174 HD23 0.10 0.04 -0.21 -0.04 0.89 0.77 1jt1A1 HIS 175 H 0.02 0.27 0.17 -0.55 8.41 8.33 1jt1A1 HIS 175 HA -0.05 0.05 0.86 -0.75 4.63 4.73 1jt1A1 HIS 175 HB2 -0.04 0.07 -0.03 -0.04 3.26 3.23 1jt1A1 HIS 175 HB3 -0.04 0.00 0.10 -0.04 3.20 3.22 1jt1A1 HIS 175 HD2 -0.03 -0.03 0.00 -0.04 6.97 6.87 1jt1A1 HIS 175 HE1 -0.01 0.10 -0.08 -0.04 7.75 7.72 1jt1A1 ASP 176 H 0.03 0.12 0.17 -0.55 8.40 8.16 1jt1A1 ASP 176 HA -0.09 -0.02 0.39 -0.75 4.63 4.15 1jt1A1 ASP 176 HB2 -0.02 -0.03 0.22 -0.04 2.71 2.84 1jt1A1 ASP 176 HB3 -0.00 0.05 0.19 -0.04 2.70 2.90 1jt1A1 GLY 177 H -0.20 0.64 0.48 -0.55 8.43 8.81 1jt1A1 GLY 177 HA2 -0.25 0.00 0.35 -0.51 4.01 3.61 1jt1A1 GLY 177 HA3 -0.08 0.06 0.49 -0.51 4.01 3.96 1jt1A1 GLU 178 H -0.08 0.44 -0.12 -0.55 8.60 8.30 1jt1A1 GLU 178 HA -0.00 0.07 0.43 -0.75 4.29 4.03 1jt1A1 GLU 178 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 1jt1A1 GLU 178 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 1jt1A1 GLU 178 HG2 0.06 0.19 -0.04 -0.04 2.34 2.51 1jt1A1 GLU 178 HG3 0.04 -0.01 0.12 -0.04 2.34 2.45 1jt1A1 ARG 179 H 0.03 0.11 0.21 -0.55 8.46 8.25 1jt1A1 ARG 179 HA 0.08 0.29 1.14 -0.75 4.34 5.10 1jt1A1 ARG 179 HB2 0.03 -0.07 0.05 -0.04 1.90 1.88 1jt1A1 ARG 179 HB3 0.05 0.04 -0.02 -0.04 1.80 1.82 1jt1A1 ARG 179 HG2 0.01 0.04 -0.12 -0.04 1.67 1.56 1jt1A1 ARG 179 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 1jt1A1 ARG 179 HD2 0.02 -0.00 -0.11 -0.04 3.22 3.09 1jt1A1 ARG 179 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 1jt1A1 VAL 180 H 0.15 0.66 0.25 -0.55 8.24 8.75 1jt1A1 VAL 180 HA 0.06 0.13 0.74 -0.75 4.13 4.31 1jt1A1 VAL 180 HB 0.05 -0.05 0.04 -0.04 2.12 2.12 1jt1A1 VAL 180 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.67 1jt1A1 VAL 180 HG23 0.24 0.00 -0.26 -0.04 0.95 0.90 1jt1A1 GLU 181 H 0.02 0.23 0.08 -0.55 8.60 8.38 1jt1A1 GLU 181 HA 0.01 0.42 1.07 -0.75 4.29 5.03 1jt1A1 GLU 181 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 1jt1A1 GLU 181 HB3 0.01 -0.01 -0.08 -0.04 1.99 1.86 1jt1A1 GLU 181 HG2 0.02 0.05 -0.19 -0.04 2.34 2.18 1jt1A1 GLU 181 HG3 0.03 -0.07 -0.35 -0.04 2.34 1.90 1jt1A1 LEU 182 H -0.01 0.62 0.16 -0.55 8.37 8.59 1jt1A1 LEU 182 HA -0.02 0.14 0.72 -0.75 4.35 4.44 1jt1A1 LEU 182 HB2 -0.04 0.06 -0.30 -0.04 1.64 1.32 1jt1A1 LEU 182 HB3 -0.04 -0.02 -0.10 -0.04 1.64 1.44 1jt1A1 LEU 182 HG -0.04 -0.08 -0.35 -0.04 1.64 1.13 1jt1A1 LEU 182 HD13 -0.03 0.04 0.01 -0.04 0.93 0.92 1jt1A1 LEU 182 HD23 -0.06 0.00 -0.39 -0.04 0.89 0.40 1jt1A1 GLY 183 H -0.01 0.22 0.09 -0.55 8.43 8.18 1jt1A1 GLY 183 HA2 -0.01 0.08 0.33 -0.51 4.01 3.89 1jt1A1 GLY 183 HA3 -0.02 -0.05 0.27 -0.51 4.01 3.70 1jt1A1 GLY 184 H -0.00 0.04 -0.37 -0.55 8.43 7.55 1jt1A1 GLY 184 HA2 0.00 -0.02 0.26 -0.51 4.01 3.75 1jt1A1 GLY 184 HA3 0.00 0.17 0.69 -0.51 4.01 4.36 1jt1A1 THR 185 H -0.01 0.54 -0.27 -0.55 8.28 7.99 1jt1A1 THR 185 HA 0.00 0.09 0.66 -0.75 4.39 4.39 1jt1A1 THR 185 HB -0.02 0.08 0.09 -0.04 4.32 4.43 1jt1A1 THR 185 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.01 1jt1A1 VAL 186 H 0.01 0.19 0.16 -0.55 8.24 8.05 1jt1A1 VAL 186 HA 0.02 0.26 1.08 -0.75 4.13 4.73 1jt1A1 VAL 186 HB 0.03 -0.05 0.14 -0.04 2.12 2.21 1jt1A1 VAL 186 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 1jt1A1 VAL 186 HG23 0.02 0.03 -0.25 -0.04 0.95 0.70 1jt1A1 LEU 187 H 0.05 0.70 0.28 -0.55 8.37 8.86 1jt1A1 LEU 187 HA 0.12 0.30 0.95 -0.75 4.35 4.97 1jt1A1 LEU 187 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 1jt1A1 LEU 187 HB3 0.25 -0.03 -0.06 -0.04 1.64 1.77 1jt1A1 LEU 187 HG 0.02 0.04 -0.13 -0.04 1.64 1.53 1jt1A1 LEU 187 HD13 -0.04 -0.00 -0.28 -0.04 0.93 0.56 1jt1A1 LEU 187 HD23 -0.35 -0.01 -0.17 -0.04 0.89 0.31 1jt1A1 THR 188 H 0.23 0.62 0.35 -0.55 8.28 8.93 1jt1A1 THR 188 HA 0.06 0.27 1.04 -0.75 4.39 5.00 1jt1A1 THR 188 HB 0.04 -0.07 0.07 -0.04 4.32 4.32 1jt1A1 THR 188 HG23 -0.40 0.03 -0.23 -0.04 1.22 0.59 1jt1A1 ALA 189 H -0.18 0.78 0.14 -0.55 8.40 8.60 1jt1A1 ALA 189 HA -1.09 0.14 0.78 -0.75 4.34 3.42 1jt1A1 ALA 189 HB3 -0.66 -0.01 -0.03 -0.04 1.41 0.67 1jt1A1 HIS 190 H -0.32 0.60 0.21 -0.55 8.41 8.35 1jt1A1 HIS 190 HA -0.14 0.03 1.00 -0.75 4.63 4.77 1jt1A1 HIS 190 HB2 -0.14 0.04 0.19 -0.04 3.26 3.31 1jt1A1 HIS 190 HB3 -0.09 0.05 -0.03 -0.04 3.20 3.08 1jt1A1 HIS 190 HD2 -0.08 0.19 -0.02 -0.04 6.97 7.01 1jt1A1 HIS 190 HE1 -0.02 0.01 -0.07 -0.04 7.75 7.63 1jt1A1 LEU 191 H -0.05 0.07 0.14 -0.55 8.37 7.99 1jt1A1 LEU 191 HA -0.09 0.18 0.52 -0.75 4.35 4.21 1jt1A1 LEU 191 HB2 -0.06 -0.11 0.09 -0.04 1.64 1.52 1jt1A1 LEU 191 HB3 0.01 0.01 0.22 -0.04 1.64 1.83 1jt1A1 LEU 191 HG 0.00 0.06 -0.13 -0.04 1.64 1.53 1jt1A1 LEU 191 HD13 -0.06 0.08 -0.04 -0.04 0.93 0.87 1jt1A1 LEU 191 HD23 -0.04 -0.02 0.05 -0.04 0.89 0.85 1jt1A1 THR 192 H -0.05 0.67 0.14 -0.55 8.28 8.49 1jt1A1 THR 192 HA -0.02 0.15 0.71 -0.75 4.39 4.47 1jt1A1 THR 192 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1jt1A1 THR 192 HG23 -0.05 0.00 -0.21 -0.04 1.22 0.92 1jt1A1 PRO 194 HA -0.06 0.01 0.45 -0.51 4.44 4.32 1jt1A1 PRO 194 HB2 0.01 -0.04 0.05 -0.04 2.28 2.25 1jt1A1 PRO 194 HB3 -0.03 0.11 0.04 -0.04 2.02 2.10 1jt1A1 PRO 194 HG2 -0.01 0.02 -0.04 -0.04 2.03 1.95 1jt1A1 PRO 194 HG3 0.01 0.02 0.01 -0.04 2.03 2.02 1jt1A1 PRO 194 HD2 0.08 0.14 0.05 -0.04 3.68 3.90 1jt1A1 PRO 194 HD3 0.06 0.14 -0.40 -0.04 3.65 3.40 1jt1A1 GLY 195 H -0.06 0.40 -0.04 -0.55 8.43 8.18 1jt1A1 GLY 195 HA2 -0.40 0.00 0.28 -0.51 4.01 3.38 1jt1A1 GLY 195 HA3 -1.22 0.22 0.75 -0.51 4.01 3.25 1jt1A1 HIS 196 H -0.23 0.29 -0.13 -0.55 8.41 7.79 1jt1A1 HIS 196 HA 0.46 0.12 0.37 -0.75 4.63 4.82 1jt1A1 HIS 196 HB2 0.10 0.04 -0.12 -0.04 3.26 3.24 1jt1A1 HIS 196 HB3 -0.11 0.06 0.01 -0.04 3.20 3.12 1jt1A1 HIS 196 HD2 -1.10 -0.08 -0.29 -0.04 6.97 5.46 1jt1A1 HIS 196 HE1 0.19 -0.01 -0.10 -0.04 7.75 7.78 1jt1A1 THR 197 H 0.02 0.20 -0.03 -0.55 8.28 7.92 1jt1A1 THR 197 HA 0.27 0.27 0.43 -0.75 4.39 4.60 1jt1A1 THR 197 HB 0.06 -0.05 0.12 -0.04 4.32 4.41 1jt1A1 THR 197 HG23 -0.27 0.02 -0.20 -0.04 1.22 0.73 1jt1A1 ARG 198 H -0.04 0.20 0.07 -0.55 8.46 8.14 1jt1A1 ARG 198 HA -0.24 0.09 0.38 -0.75 4.34 3.82 1jt1A1 ARG 198 HB2 -0.16 0.12 0.02 -0.04 1.90 1.84 1jt1A1 ARG 198 HB3 -0.26 0.03 0.05 -0.04 1.80 1.57 1jt1A1 ARG 198 HG2 -1.35 0.02 0.05 -0.04 1.67 0.35 1jt1A1 ARG 198 HG3 -0.56 -0.09 0.09 -0.04 1.67 1.06 1jt1A1 ARG 198 HD2 -0.15 0.05 0.10 -0.04 3.22 3.18 1jt1A1 ARG 198 HD3 -0.27 0.03 0.07 -0.04 3.22 3.01 1jt1A1 GLY 199 H -0.02 -0.01 -0.43 -0.55 8.43 7.43 1jt1A1 GLY 199 HA2 -0.06 0.27 0.73 -0.51 4.01 4.44 1jt1A1 GLY 199 HA3 -0.04 -0.11 0.07 -0.51 4.01 3.41 1jt1A1 CYS 200 H -0.02 0.18 -0.36 -0.55 8.50 7.75 1jt1A1 CYS 200 HA 0.08 0.02 0.44 -0.75 4.58 4.36 1jt1A1 CYS 200 HB2 -0.01 -0.28 0.07 -0.04 2.97 2.70 1jt1A1 CYS 200 HB3 -0.03 0.30 0.00 -0.04 2.97 3.20 1jt1A1 THR 201 H 0.02 0.79 0.43 -0.55 8.28 8.97 1jt1A1 THR 201 HA -0.21 0.26 0.98 -0.75 4.39 4.67 1jt1A1 THR 201 HB -0.21 0.12 0.20 -0.04 4.32 4.38 1jt1A1 THR 201 HG23 -1.27 -0.03 -0.26 -0.04 1.22 -0.38 1jt1A1 THR 202 H -0.17 0.71 0.34 -0.55 8.28 8.61 1jt1A1 THR 202 HA -0.01 0.26 0.94 -0.75 4.39 4.83 1jt1A1 THR 202 HB -0.05 0.05 0.15 -0.04 4.32 4.43 1jt1A1 THR 202 HG23 -0.02 0.02 -0.27 -0.04 1.22 0.90 1jt1A1 TRP 203 H 0.19 0.37 0.18 -0.55 7.97 8.17 1jt1A1 TRP 203 HA 0.06 0.28 0.81 -0.75 4.62 5.02 1jt1A1 TRP 203 HB2 -0.07 -0.05 0.07 -0.04 3.23 3.15 1jt1A1 TRP 203 HB3 -0.03 0.03 -0.10 -0.04 3.23 3.09 1jt1A1 TRP 203 HD1 -0.02 0.02 -0.13 -0.04 7.22 7.04 1jt1A1 TRP 203 HE1 0.00 0.36 -0.07 -0.04 10.20 10.46 1jt1A1 TRP 203 HE3 -0.01 0.08 -0.26 -0.04 7.59 7.36 1jt1A1 TRP 203 HZ2 -0.01 -0.03 -0.07 -0.04 7.44 7.29 1jt1A1 TRP 203 HZ3 -0.02 0.02 -0.37 -0.04 7.13 6.71 1jt1A1 TRP 203 HH2 -0.02 -0.00 -0.20 -0.04 7.19 6.93 1jt1A1 THR 204 H 0.32 0.47 0.38 -0.55 8.28 8.90 1jt1A1 THR 204 HA 0.12 0.36 1.11 -0.75 4.39 5.22 1jt1A1 THR 204 HB 0.10 0.05 0.13 -0.04 4.32 4.57 1jt1A1 THR 204 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 1jt1A1 MET 205 H 0.07 0.59 0.37 -0.55 8.47 8.96 1jt1A1 MET 205 HA 0.08 0.18 0.51 -0.75 4.52 4.53 1jt1A1 MET 205 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 1jt1A1 MET 205 HB3 0.05 0.04 -0.06 -0.04 2.03 2.02 1jt1A1 MET 205 HG2 0.01 -0.05 -0.13 -0.04 2.63 2.42 1jt1A1 MET 205 HG3 0.02 -0.01 -0.36 -0.04 2.56 2.17 1jt1A1 MET 205 HE3 -0.01 0.02 -0.13 -0.04 2.10 1.94 1jt1A1 LYS 206 H 0.04 0.24 0.22 -0.55 8.42 8.37 1jt1A1 LYS 206 HA 0.06 0.26 1.08 -0.75 4.32 4.97 1jt1A1 LYS 206 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 1jt1A1 LYS 206 HB3 0.03 0.01 0.01 -0.04 1.79 1.79 1jt1A1 LYS 206 HG2 0.04 0.00 -0.10 -0.04 1.46 1.36 1jt1A1 LYS 206 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 1jt1A1 LYS 206 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1jt1A1 LYS 206 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1jt1A1 LYS 206 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 1jt1A1 LYS 206 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1jt1A1 LEU 207 H 0.09 0.62 0.35 -0.55 8.37 8.89 1jt1A1 LEU 207 HA 0.04 0.13 0.86 -0.75 4.35 4.63 1jt1A1 LEU 207 HB2 0.12 0.00 -0.05 -0.04 1.64 1.68 1jt1A1 LEU 207 HB3 0.06 -0.00 -0.26 -0.04 1.64 1.39 1jt1A1 LEU 207 HG 0.04 -0.04 -0.40 -0.04 1.64 1.20 1jt1A1 LEU 207 HD13 -0.00 0.02 -0.18 -0.04 0.93 0.73 1jt1A1 LEU 207 HD23 0.00 0.04 -0.10 -0.04 0.89 0.79 1jt1A1 LYS 208 H 0.04 0.14 0.19 -0.55 8.42 8.24 1jt1A1 LYS 208 HA 0.05 0.34 0.78 -0.75 4.32 4.74 1jt1A1 LYS 208 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 1jt1A1 LYS 208 HB3 0.02 -0.03 0.02 -0.04 1.79 1.75 1jt1A1 LYS 208 HG2 0.01 0.07 -0.17 -0.04 1.46 1.32 1jt1A1 LYS 208 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 1jt1A1 LYS 208 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1jt1A1 LYS 208 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1jt1A1 LYS 208 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.92 1jt1A1 LYS 208 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 1jt1A1 ASP 209 H 0.16 0.88 0.21 -0.55 8.40 9.11 1jt1A1 ASP 209 HA 0.03 0.05 0.81 -0.75 4.63 4.77 1jt1A1 ASP 209 HB2 0.17 -0.05 -0.29 -0.04 2.71 2.51 1jt1A1 ASP 209 HB3 0.47 0.04 -0.01 -0.04 2.70 3.16 1jt1A1 HIS 210 H -0.20 0.19 0.14 -0.55 8.41 8.00 1jt1A1 HIS 210 HA 0.06 0.07 0.37 -0.75 4.63 4.37 1jt1A1 HIS 210 HB2 0.11 0.07 -0.21 -0.04 3.26 3.20 1jt1A1 HIS 210 HB3 0.07 0.04 0.24 -0.04 3.20 3.51 1jt1A1 HIS 210 HD2 0.04 0.01 0.06 -0.04 6.97 7.04 1jt1A1 HIS 210 HE1 0.04 0.07 0.04 -0.04 7.75 7.86 1jt1A1 GLY 211 H 0.04 0.04 -0.24 -0.55 8.43 7.72 1jt1A1 GLY 211 HA2 0.03 -0.01 0.26 -0.51 4.01 3.77 1jt1A1 GLY 211 HA3 0.05 0.11 0.39 -0.51 4.01 4.05 1jt1A1 LYS 212 H 0.09 0.54 -0.54 -0.55 8.42 7.96 1jt1A1 LYS 212 HA -0.09 0.15 0.81 -0.75 4.32 4.44 1jt1A1 LYS 212 HB2 -0.04 0.09 0.04 -0.04 1.87 1.92 1jt1A1 LYS 212 HB3 -0.34 -0.03 0.10 -0.04 1.79 1.48 1jt1A1 LYS 212 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1jt1A1 LYS 212 HG3 0.10 0.22 0.02 -0.04 1.46 1.75 1jt1A1 LYS 212 HD2 0.11 -0.01 0.01 -0.04 1.69 1.76 1jt1A1 LYS 212 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1jt1A1 LYS 212 HE2 0.05 -0.03 0.02 -0.04 2.99 2.98 1jt1A1 LYS 212 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1jt1A1 GLN 213 H -0.30 0.18 0.20 -0.55 8.47 8.00 1jt1A1 GLN 213 HA -0.11 0.26 1.01 -0.75 4.36 4.77 1jt1A1 GLN 213 HB2 -0.12 -0.01 0.12 -0.04 2.15 2.09 1jt1A1 GLN 213 HB3 -0.07 -0.01 -0.03 -0.04 2.02 1.87 1jt1A1 GLN 213 HG2 -0.04 0.03 -0.18 -0.04 2.40 2.17 1jt1A1 GLN 213 HG3 -0.06 0.02 -0.12 -0.04 2.39 2.19 1jt1A1 GLN 213 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 1jt1A1 GLN 213 HE22 -0.01 -0.01 -0.10 -0.04 7.69 7.54 1jt1A1 TYR 214 H 0.08 0.62 0.35 -0.55 8.29 8.80 1jt1A1 TYR 214 HA 0.03 0.19 0.96 -0.75 4.56 4.98 1jt1A1 TYR 214 HB2 0.04 -0.02 -0.05 -0.04 3.06 2.98 1jt1A1 TYR 214 HB3 0.04 -0.06 -0.10 -0.04 2.98 2.83 1jt1A1 TYR 214 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 1jt1A1 TYR 214 HE2 0.06 0.06 -0.06 -0.04 6.85 6.87 1jt1A1 GLN 215 H 0.13 0.14 0.14 -0.55 8.47 8.32 1jt1A1 GLN 215 HA 0.07 0.23 0.98 -0.75 4.36 4.89 1jt1A1 GLN 215 HB2 0.05 -0.00 0.02 -0.04 2.15 2.17 1jt1A1 GLN 215 HB3 0.05 -0.13 -0.01 -0.04 2.02 1.89 1jt1A1 GLN 215 HG2 0.03 0.05 -0.31 -0.04 2.40 2.13 1jt1A1 GLN 215 HG3 0.05 0.10 -0.02 -0.04 2.39 2.48 1jt1A1 GLN 215 HE21 -0.03 -0.09 -0.00 -0.04 6.97 6.81 1jt1A1 GLN 215 HE22 -0.03 0.26 -0.02 -0.04 7.69 7.87 1jt1A1 ALA 216 H 0.06 0.80 0.42 -0.55 8.40 9.14 1jt1A1 ALA 216 HA 0.04 0.12 0.84 -0.75 4.34 4.58 1jt1A1 ALA 216 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 1jt1A1 VAL 217 H 0.02 0.71 0.30 -0.55 8.24 8.72 1jt1A1 VAL 217 HA 0.03 0.28 0.98 -0.75 4.13 4.66 1jt1A1 VAL 217 HB 0.07 -0.04 0.12 -0.04 2.12 2.22 1jt1A1 VAL 217 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1jt1A1 VAL 217 HG23 0.01 0.01 -0.21 -0.04 0.95 0.71 1jt1A1 ILE 218 H 0.03 0.78 0.12 -0.55 8.25 8.63 1jt1A1 ILE 218 HA -0.16 0.07 0.47 -0.75 4.18 3.80 1jt1A1 ILE 218 HB 0.04 -0.07 0.12 -0.04 1.89 1.93 1jt1A1 ILE 218 HG12 -0.72 0.01 -0.24 -0.04 1.49 0.50 1jt1A1 ILE 218 HG13 -0.22 0.01 -0.28 -0.04 1.21 0.68 1jt1A1 ILE 218 HG23 -0.14 -0.00 -0.29 -0.04 0.93 0.46 1jt1A1 ILE 218 HD13 -0.46 -0.00 -0.18 -0.04 0.88 0.19 1jt1A1 ILE 219 H 0.07 0.68 0.02 -0.55 8.25 8.48 1jt1A1 ILE 219 HA 0.07 0.02 0.40 -0.75 4.18 3.92 1jt1A1 ILE 219 HB 0.22 0.00 0.19 -0.04 1.89 2.27 1jt1A1 ILE 219 HG12 0.12 -0.00 -0.03 -0.04 1.49 1.54 1jt1A1 ILE 219 HG13 0.20 0.16 0.04 -0.04 1.21 1.58 1jt1A1 ILE 219 HG23 0.23 -0.03 -0.12 -0.04 0.93 0.97 1jt1A1 ILE 219 HD13 0.36 0.01 -0.02 -0.04 0.88 1.19 1jt1A1 GLY 220 H 0.05 0.14 0.12 -0.55 8.43 8.19 1jt1A1 GLY 220 HA2 0.09 0.03 0.40 -0.51 4.01 4.02 1jt1A1 GLY 220 HA3 0.08 0.15 0.26 -0.51 4.01 4.00 1jt1A1 SER 221 H 0.07 0.05 -0.25 -0.55 8.46 7.78 1jt1A1 SER 221 HA 0.09 -0.01 0.21 -0.75 4.49 4.04 1jt1A1 SER 221 HB2 -0.04 0.16 0.39 -0.04 3.95 4.42 1jt1A1 SER 221 HB3 -0.49 -0.03 0.02 -0.04 3.93 3.39 1jt1A1 ILE 222 H 0.12 0.17 0.02 -0.55 8.25 8.00 1jt1A1 ILE 222 HA 0.14 0.22 0.74 -0.75 4.18 4.53 1jt1A1 ILE 222 HB 0.17 0.05 0.12 -0.04 1.89 2.20 1jt1A1 ILE 222 HG12 0.08 -0.08 -0.06 -0.04 1.49 1.38 1jt1A1 ILE 222 HG13 0.06 -0.00 -0.12 -0.04 1.21 1.11 1jt1A1 ILE 222 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1jt1A1 ILE 222 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 1jt1A1 GLY 223 H 0.07 -0.02 -0.13 -0.55 8.43 7.81 1jt1A1 GLY 223 HA2 0.15 0.16 0.54 -0.51 4.01 4.35 1jt1A1 GLY 223 HA3 0.14 0.01 0.22 -0.51 4.01 3.87 1jt1A1 VAL 224 H 0.09 0.19 0.08 -0.55 8.24 8.05 1jt1A1 VAL 224 HA 0.20 0.11 0.70 -0.75 4.13 4.39 1jt1A1 VAL 224 HB -0.03 -0.01 0.10 -0.04 2.12 2.13 1jt1A1 VAL 224 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 1jt1A1 VAL 224 HG23 -0.24 0.02 -0.08 -0.04 0.95 0.61 1jt1A1 ASN 225 H -0.82 0.13 0.02 -0.55 8.53 7.31 1jt1A1 ASN 225 HA -0.11 0.10 0.36 -0.75 4.76 4.35 1jt1A1 ASN 225 HB2 -1.51 -0.05 0.06 -0.04 2.88 1.34 1jt1A1 ASN 225 HB3 -0.22 0.13 -0.04 -0.04 2.79 2.63 1jt1A1 ASN 225 HD21 0.16 -0.06 -0.03 -0.04 7.03 7.06 1jt1A1 ASN 225 HD22 0.19 0.00 -0.02 -0.04 7.74 7.87 1jt1A1 PRO 226 HA -0.01 0.04 0.43 -0.51 4.44 4.39 1jt1A1 PRO 226 HB2 0.05 0.02 0.08 -0.04 2.28 2.39 1jt1A1 PRO 226 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1jt1A1 PRO 226 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 1jt1A1 PRO 226 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1jt1A1 PRO 226 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 1jt1A1 PRO 226 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 1jt1A1 GLY 227 H 0.04 0.16 0.16 -0.55 8.43 8.24 1jt1A1 GLY 227 HA2 0.11 -0.00 0.32 -0.51 4.01 3.93 1jt1A1 GLY 227 HA3 0.16 0.16 0.64 -0.51 4.01 4.46 1jt1A1 TYR 228 H 0.06 0.51 -0.33 -0.55 8.29 7.98 1jt1A1 TYR 228 HA -0.20 -0.02 0.42 -0.75 4.56 4.00 1jt1A1 TYR 228 HB2 -0.01 0.13 0.03 -0.04 3.06 3.17 1jt1A1 TYR 228 HB3 0.08 -0.01 -0.18 -0.04 2.98 2.83 1jt1A1 TYR 228 HD2 -0.44 0.02 -0.09 -0.04 7.15 6.61 1jt1A1 TYR 228 HE2 -0.14 0.03 0.03 -0.04 6.85 6.73 1jt1A1 LYS 229 H 0.18 0.10 0.17 -0.55 8.42 8.32 1jt1A1 LYS 229 HA 0.08 0.16 0.80 -0.75 4.32 4.60 1jt1A1 LYS 229 HB2 0.10 0.11 0.10 -0.04 1.87 2.14 1jt1A1 LYS 229 HB3 0.10 -0.11 0.16 -0.04 1.79 1.89 1jt1A1 LYS 229 HG2 0.03 -0.13 -0.21 -0.04 1.46 1.11 1jt1A1 LYS 229 HG3 0.04 0.04 0.07 -0.04 1.46 1.56 1jt1A1 LYS 229 HD2 0.05 -0.13 0.04 -0.04 1.69 1.61 1jt1A1 LYS 229 HD3 0.03 0.21 -0.20 -0.04 1.68 1.68 1jt1A1 LYS 229 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 1jt1A1 LYS 229 HE3 0.02 0.08 0.03 -0.04 2.99 3.09 1jt1A1 LEU 230 H 0.01 0.22 0.10 -0.55 8.37 8.17 1jt1A1 LEU 230 HA 0.02 0.13 0.80 -0.75 4.35 4.54 1jt1A1 LEU 230 HB2 -0.08 0.07 0.01 -0.04 1.64 1.60 1jt1A1 LEU 230 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.58 1jt1A1 LEU 230 HG -0.00 0.09 -0.24 -0.04 1.64 1.45 1jt1A1 LEU 230 HD13 -0.35 0.01 -0.16 -0.04 0.93 0.39 1jt1A1 LEU 230 HD23 0.12 0.00 -0.21 -0.04 0.89 0.76 1jt1A1 VAL 231 H 0.00 0.17 -0.06 -0.55 8.24 7.80 1jt1A1 VAL 231 HA -0.01 0.17 0.99 -0.75 4.13 4.52 1jt1A1 VAL 231 HB -0.01 0.03 0.07 -0.04 2.12 2.18 1jt1A1 VAL 231 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 1jt1A1 VAL 231 HG23 -0.03 0.00 -0.20 -0.04 0.95 0.68 1jt1A1 ASP 232 H -0.01 0.16 0.10 -0.55 8.40 8.11 1jt1A1 ASP 232 HA -0.00 0.04 0.28 -0.75 4.63 4.20 1jt1A1 ASP 232 HB2 0.01 0.17 0.03 -0.04 2.71 2.87 1jt1A1 ASP 232 HB3 0.01 0.00 0.15 -0.04 2.70 2.82 1jt1A1 ASN 233 H -0.01 0.07 -0.26 -0.55 8.53 7.79 1jt1A1 ASN 233 HA 0.04 0.08 0.35 -0.75 4.76 4.48 1jt1A1 ASN 233 HB2 -0.02 0.16 -0.11 -0.04 2.88 2.87 1jt1A1 ASN 233 HB3 -0.05 0.06 -0.15 -0.04 2.79 2.62 1jt1A1 ASN 233 HD21 0.30 -0.07 0.05 -0.04 7.03 7.27 1jt1A1 ASN 233 HD22 0.07 0.60 0.17 -0.04 7.74 8.53 1jt1A1 ILE 234 H 0.05 0.16 0.19 -0.55 8.25 8.10 1jt1A1 ILE 234 HA 0.03 0.12 0.36 -0.75 4.18 3.94 1jt1A1 ILE 234 HB 0.04 -0.04 0.16 -0.04 1.89 2.01 1jt1A1 ILE 234 HG12 0.03 0.07 0.16 -0.04 1.49 1.70 1jt1A1 ILE 234 HG13 0.02 0.00 0.08 -0.04 1.21 1.27 1jt1A1 ILE 234 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 1jt1A1 ILE 234 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1jt1A1 THR 235 H 0.11 0.04 -0.06 -0.55 8.28 7.82 1jt1A1 THR 235 HA 0.07 0.23 0.73 -0.75 4.39 4.66 1jt1A1 THR 235 HB 0.13 -0.02 0.12 -0.04 4.32 4.51 1jt1A1 THR 235 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 1jt1A1 TYR 236 H 0.13 0.06 -0.38 -0.55 8.29 7.54 1jt1A1 TYR 236 HA -0.11 0.18 0.74 -0.75 4.56 4.62 1jt1A1 TYR 236 HB2 -0.29 0.02 -0.19 -0.04 3.06 2.55 1jt1A1 TYR 236 HB3 -0.36 0.01 0.11 -0.04 2.98 2.70 1jt1A1 TYR 236 HD2 -1.59 0.02 -0.06 -0.04 7.15 5.48 1jt1A1 TYR 236 HE2 -0.41 0.12 -0.17 -0.04 6.85 6.35 1jt1A1 PRO 237 HA -0.03 0.09 0.45 -0.51 4.44 4.44 1jt1A1 PRO 237 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1jt1A1 PRO 237 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1jt1A1 PRO 237 HG2 0.02 0.04 0.00 -0.04 2.03 2.05 1jt1A1 PRO 237 HG3 0.03 0.24 -0.05 -0.04 2.03 2.21 1jt1A1 PRO 237 HD2 0.07 0.05 0.07 -0.04 3.68 3.82 1jt1A1 PRO 237 HD3 0.07 0.24 -0.55 -0.04 3.65 3.36 1jt1A1 LYS 238 H 0.03 0.15 -0.25 -0.55 8.42 7.79 1jt1A1 LYS 238 HA -0.07 0.13 0.53 -0.75 4.32 4.16 1jt1A1 LYS 238 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 1jt1A1 LYS 238 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.83 1jt1A1 LYS 238 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.40 1jt1A1 LYS 238 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.41 1jt1A1 LYS 238 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1jt1A1 LYS 238 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1jt1A1 LYS 238 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1jt1A1 LYS 238 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1jt1A1 ILE 239 H -0.55 0.50 -0.46 -0.55 8.25 7.18 1jt1A1 ILE 239 HA -1.18 -0.01 0.23 -0.75 4.18 2.46 1jt1A1 ILE 239 HB -1.41 0.05 0.13 -0.04 1.89 0.62 1jt1A1 ILE 239 HG12 0.12 -0.02 -0.25 -0.04 1.49 1.31 1jt1A1 ILE 239 HG13 -0.41 -0.02 0.03 -0.04 1.21 0.77 1jt1A1 ILE 239 HG23 -0.18 0.08 0.09 -0.04 0.93 0.87 1jt1A1 ILE 239 HD13 -0.13 0.03 -0.04 -0.04 0.88 0.71 1jt1A1 ALA 240 H -0.09 0.23 -0.06 -0.55 8.40 7.93 1jt1A1 ALA 240 HA 0.24 0.07 0.47 -0.75 4.34 4.37 1jt1A1 ALA 240 HB3 0.10 0.06 0.14 -0.04 1.41 1.67 1jt1A1 GLU 241 H -0.04 0.12 -0.18 -0.55 8.60 7.96 1jt1A1 GLU 241 HA 0.01 0.05 0.41 -0.75 4.29 4.01 1jt1A1 GLU 241 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 1jt1A1 GLU 241 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 1jt1A1 GLU 241 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.35 1jt1A1 GLU 241 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1jt1A1 ASP 242 H -0.09 0.61 -0.25 -0.55 8.40 8.13 1jt1A1 ASP 242 HA -0.02 0.01 0.37 -0.75 4.63 4.23 1jt1A1 ASP 242 HB2 -0.16 0.15 0.03 -0.04 2.71 2.69 1jt1A1 ASP 242 HB3 -0.09 -0.08 -0.45 -0.04 2.70 2.04 1jt1A1 TYR 243 H -0.07 0.50 -0.01 -0.55 8.29 8.16 1jt1A1 TYR 243 HA -0.22 0.17 0.51 -0.75 4.56 4.27 1jt1A1 TYR 243 HB2 -0.86 0.07 0.16 -0.04 3.06 2.40 1jt1A1 TYR 243 HB3 -1.43 -0.03 -0.09 -0.04 2.98 1.40 1jt1A1 TYR 243 HD2 -0.11 0.08 -0.06 -0.04 7.15 7.02 1jt1A1 TYR 243 HE2 0.18 0.02 -0.40 -0.04 6.85 6.61 1jt1A1 LYS 244 H -0.17 0.57 -0.15 -0.55 8.42 8.11 1jt1A1 LYS 244 HA -0.06 0.00 0.52 -0.75 4.32 4.03 1jt1A1 LYS 244 HB2 0.02 0.12 0.18 -0.04 1.87 2.15 1jt1A1 LYS 244 HB3 0.08 -0.05 0.03 -0.04 1.79 1.82 1jt1A1 LYS 244 HG2 0.16 -0.04 0.04 -0.04 1.46 1.58 1jt1A1 LYS 244 HG3 -0.08 0.13 0.08 -0.04 1.46 1.54 1jt1A1 LYS 244 HD2 0.08 -0.05 -0.10 -0.04 1.69 1.58 1jt1A1 LYS 244 HD3 0.17 -0.01 -0.02 -0.04 1.68 1.77 1jt1A1 LYS 244 HE2 0.14 -0.00 -0.03 -0.04 2.99 3.06 1jt1A1 LYS 244 HE3 0.19 -0.02 -0.08 -0.04 2.99 3.05 1jt1A1 HIS 245 H 0.06 0.54 -0.15 -0.55 8.41 8.32 1jt1A1 HIS 245 HA -0.02 0.00 0.49 -0.75 4.63 4.35 1jt1A1 HIS 245 HB2 -0.03 0.02 0.14 -0.04 3.26 3.35 1jt1A1 HIS 245 HB3 -0.05 0.14 0.18 -0.04 3.20 3.43 1jt1A1 HIS 245 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.95 1jt1A1 HIS 245 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 1jt1A1 SER 246 H -0.03 0.66 -0.05 -0.55 8.46 8.50 1jt1A1 SER 246 HA -0.15 -0.01 0.51 -0.75 4.49 4.08 1jt1A1 SER 246 HB2 -0.08 0.15 0.17 -0.04 3.95 4.15 1jt1A1 SER 246 HB3 -0.06 -0.13 -0.02 -0.04 3.93 3.68 1jt1A1 ILE 247 H -0.07 0.56 -0.25 -0.55 8.25 7.94 1jt1A1 ILE 247 HA -0.03 -0.02 0.51 -0.75 4.18 3.89 1jt1A1 ILE 247 HB 0.02 0.13 0.21 -0.04 1.89 2.22 1jt1A1 ILE 247 HG12 0.04 -0.08 0.07 -0.04 1.49 1.48 1jt1A1 ILE 247 HG13 -0.05 0.10 0.08 -0.04 1.21 1.30 1jt1A1 ILE 247 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1jt1A1 ILE 247 HD13 0.05 -0.02 0.01 -0.04 0.88 0.87 1jt1A1 LYS 248 H -0.06 0.53 -0.09 -0.55 8.42 8.24 1jt1A1 LYS 248 HA -0.04 0.01 0.40 -0.75 4.32 3.93 1jt1A1 LYS 248 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.94 1jt1A1 LYS 248 HB3 -0.11 0.11 0.20 -0.04 1.79 1.95 1jt1A1 LYS 248 HG2 -0.06 0.01 -0.22 -0.04 1.46 1.15 1jt1A1 LYS 248 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 1jt1A1 LYS 248 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1jt1A1 LYS 248 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.67 1jt1A1 LYS 248 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1jt1A1 LYS 248 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1jt1A1 VAL 249 H -0.26 0.61 -0.09 -0.55 8.24 7.95 1jt1A1 VAL 249 HA -0.14 0.01 0.38 -0.75 4.13 3.63 1jt1A1 VAL 249 HB -0.22 0.06 0.16 -0.04 2.12 2.08 1jt1A1 VAL 249 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.60 1jt1A1 VAL 249 HG23 -0.48 0.04 0.04 -0.04 0.95 0.51 1jt1A1 LEU 250 H -0.10 0.63 -0.11 -0.55 8.37 8.25 1jt1A1 LEU 250 HA -0.08 0.02 0.47 -0.75 4.35 4.00 1jt1A1 LEU 250 HB2 -0.04 0.09 0.14 -0.04 1.64 1.78 1jt1A1 LEU 250 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 1jt1A1 LEU 250 HG -0.07 0.08 0.06 -0.04 1.64 1.66 1jt1A1 LEU 250 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1jt1A1 LEU 250 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1jt1A1 GLU 251 H -0.05 0.69 -0.10 -0.55 8.60 8.59 1jt1A1 GLU 251 HA -0.04 0.02 0.43 -0.75 4.29 3.94 1jt1A1 GLU 251 HB2 -0.03 0.12 0.10 -0.04 2.09 2.24 1jt1A1 GLU 251 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 1jt1A1 GLU 251 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.20 1jt1A1 GLU 251 HG3 -0.02 0.08 0.06 -0.04 2.34 2.42 1jt1A1 SER 252 H -0.06 0.35 -0.48 -0.55 8.46 7.73 1jt1A1 SER 252 HA -0.03 0.17 0.95 -0.75 4.49 4.83 1jt1A1 SER 252 HB2 -0.03 -0.10 0.15 -0.04 3.95 3.93 1jt1A1 SER 252 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.81 1jt1A1 MET 254 H -0.06 0.38 -0.31 -0.55 8.47 7.93 1jt1A1 MET 254 HA -0.06 0.01 0.64 -0.75 4.52 4.35 1jt1A1 MET 254 HB2 -0.13 0.13 0.06 -0.04 2.15 2.17 1jt1A1 MET 254 HB3 -0.08 0.07 0.13 -0.04 2.03 2.10 1jt1A1 MET 254 HG2 -0.08 0.25 -0.30 -0.04 2.63 2.45 1jt1A1 MET 254 HG3 -0.15 -0.09 -0.00 -0.04 2.56 2.27 1jt1A1 MET 254 HE3 -0.56 -0.01 -0.11 -0.04 2.10 1.37 1jt1A1 ARG 255 H -0.03 0.09 0.14 -0.55 8.46 8.10 1jt1A1 ARG 255 HA -0.01 0.05 0.42 -0.75 4.34 4.05 1jt1A1 ARG 255 HB2 -0.00 0.05 0.11 -0.04 1.90 2.01 1jt1A1 ARG 255 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 1jt1A1 ARG 255 HG2 0.03 -0.07 -0.18 -0.04 1.67 1.41 1jt1A1 ARG 255 HG3 0.01 0.04 0.00 -0.04 1.67 1.69 1jt1A1 ARG 255 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1jt1A1 ARG 255 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1jt1A1 CYS 256 H 0.01 0.17 0.02 -0.55 8.50 8.15 1jt1A1 CYS 256 HA 0.03 0.13 0.71 -0.75 4.58 4.70 1jt1A1 CYS 256 HB2 -0.02 0.16 -0.35 -0.04 2.97 2.71 1jt1A1 CYS 256 HB3 -0.04 -0.01 0.09 -0.04 2.97 2.98 1jt1A1 ASP 257 H 0.08 0.49 0.16 -0.55 8.40 8.59 1jt1A1 ASP 257 HA 0.10 0.11 0.86 -0.75 4.63 4.94 1jt1A1 ASP 257 HB2 0.21 0.00 0.15 -0.04 2.71 3.03 1jt1A1 ASP 257 HB3 0.30 0.03 0.05 -0.04 2.70 3.03 1jt1A1 ILE 258 H 0.09 0.48 0.11 -0.55 8.25 8.38 1jt1A1 ILE 258 HA 0.08 0.42 0.78 -0.75 4.18 4.70 1jt1A1 ILE 258 HB 0.04 -0.09 -0.02 -0.04 1.89 1.77 1jt1A1 ILE 258 HG12 -0.05 0.09 -0.40 -0.04 1.49 1.09 1jt1A1 ILE 258 HG13 -0.11 -0.10 -0.33 -0.04 1.21 0.63 1jt1A1 ILE 258 HG23 0.02 0.01 -0.23 -0.04 0.93 0.68 1jt1A1 ILE 258 HD13 -0.07 -0.00 -0.24 -0.04 0.88 0.53 1jt1A1 PHE 259 H 0.23 0.41 0.18 -0.55 8.34 8.60 1jt1A1 PHE 259 HA -0.04 0.06 0.63 -0.75 4.62 4.52 1jt1A1 PHE 259 HB2 0.04 0.02 -0.05 -0.04 3.15 3.11 1jt1A1 PHE 259 HB3 0.06 0.06 0.18 -0.04 3.06 3.32 1jt1A1 PHE 259 HD2 0.04 0.02 -0.02 -0.04 7.28 7.28 1jt1A1 PHE 259 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 1jt1A1 PHE 259 HZ -0.53 0.11 -0.06 -0.04 7.32 6.81 1jt1A1 LEU 260 H 0.01 0.63 0.42 -0.55 8.37 8.88 1jt1A1 LEU 260 HA -1.58 0.15 0.76 -0.75 4.35 2.93 1jt1A1 LEU 260 HB2 -0.42 0.01 -0.13 -0.04 1.64 1.06 1jt1A1 LEU 260 HB3 -0.65 -0.07 0.05 -0.04 1.64 0.92 1jt1A1 LEU 260 HG -0.24 -0.05 -0.84 -0.04 1.64 0.46 1jt1A1 LEU 260 HD13 -0.27 -0.02 -0.25 -0.04 0.93 0.35 1jt1A1 LEU 260 HD23 -0.48 0.03 -0.09 -0.04 0.89 0.31 1jt1A1 GLY 261 H -0.40 0.29 0.13 -0.55 8.43 7.91 1jt1A1 GLY 261 HA2 0.05 0.14 0.55 -0.51 4.01 4.24 1jt1A1 GLY 261 HA3 0.14 0.00 0.28 -0.51 4.01 3.93 1jt1A1 SER 262 H 0.14 0.36 0.14 -0.55 8.46 8.55 1jt1A1 SER 262 HA 0.12 0.16 0.49 -0.75 4.49 4.51 1jt1A1 SER 262 HB2 -0.66 -0.09 0.15 -0.04 3.95 3.30 1jt1A1 SER 262 HB3 -0.15 0.01 0.17 -0.04 3.93 3.92 1jt1A1 HIS 263 H 0.30 0.09 -0.18 -0.55 8.41 8.07 1jt1A1 HIS 263 HA 0.16 0.31 0.97 -0.75 4.63 5.31 1jt1A1 HIS 263 HB2 0.12 -0.06 0.02 -0.04 3.26 3.30 1jt1A1 HIS 263 HB3 0.08 -0.06 -0.03 -0.04 3.20 3.16 1jt1A1 HIS 263 HD2 0.20 -0.04 -0.18 -0.04 6.97 6.90 1jt1A1 HIS 263 HE1 0.14 0.02 -0.05 -0.04 7.75 7.82 1jt1A1 ALA 264 H 0.07 0.92 0.21 -0.55 8.40 9.05 1jt1A1 ALA 264 HA -0.61 0.07 0.27 -0.75 4.34 3.31 1jt1A1 ALA 264 HB3 -0.25 0.03 -0.05 -0.04 1.41 1.10 1jt1A1 GLY 265 H -0.03 0.14 -0.19 -0.55 8.43 7.80 1jt1A1 GLY 265 HA2 -0.15 0.03 0.40 -0.51 4.01 3.78 1jt1A1 GLY 265 HA3 -0.04 0.08 0.26 -0.51 4.01 3.80 1jt1A1 MET 266 H -0.04 0.39 -0.42 -0.55 8.47 7.85 1jt1A1 MET 266 HA -0.11 0.07 0.34 -0.75 4.52 4.07 1jt1A1 MET 266 HB2 0.07 0.07 -0.05 -0.04 2.15 2.20 1jt1A1 MET 266 HB3 -0.49 0.02 -0.09 -0.04 2.03 1.42 1jt1A1 MET 266 HG2 0.16 0.01 -0.03 -0.04 2.63 2.73 1jt1A1 MET 266 HG3 0.14 -0.06 -0.00 -0.04 2.56 2.59 1jt1A1 MET 266 HE3 0.25 0.02 -0.07 -0.04 2.10 2.26 1jt1A1 PHE 267 H -0.48 0.23 -0.27 -0.55 8.34 7.27 1jt1A1 PHE 267 HA -0.62 0.24 0.82 -0.75 4.62 4.31 1jt1A1 PHE 267 HB2 -1.10 0.19 0.02 -0.04 3.15 2.21 1jt1A1 PHE 267 HB3 -1.41 -0.06 -0.35 -0.04 3.06 1.19 1jt1A1 PHE 267 HD2 -0.11 0.02 -0.13 -0.04 7.28 7.02 1jt1A1 PHE 267 HE2 0.08 0.05 -0.17 -0.04 7.38 7.31 1jt1A1 PHE 267 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 1jt1A1 ASP 268 H -0.31 0.21 -0.19 -0.55 8.40 7.56 1jt1A1 ASP 268 HA -0.17 -0.04 0.30 -0.75 4.63 3.96 1jt1A1 ASP 268 HB2 -0.03 0.04 -0.25 -0.04 2.71 2.42 1jt1A1 ASP 268 HB3 -0.06 0.23 0.04 -0.04 2.70 2.87 1jt1A1 LEU 269 H -0.74 0.37 -0.09 -0.55 8.37 7.37 1jt1A1 LEU 269 HA 0.04 0.14 0.30 -0.75 4.35 4.08 1jt1A1 LEU 269 HB2 -0.94 0.02 0.06 -0.04 1.64 0.74 1jt1A1 LEU 269 HB3 -0.54 -0.10 0.06 -0.04 1.64 1.02 1jt1A1 LEU 269 HG -0.59 0.00 -0.44 -0.04 1.64 0.57 1jt1A1 LEU 269 HD13 -0.30 0.01 -0.05 -0.04 0.93 0.55 1jt1A1 LEU 269 HD23 -1.19 0.01 -0.11 -0.04 0.89 -0.44 1jt1A1 LYS 270 H -0.15 0.07 -0.20 -0.55 8.42 7.59 1jt1A1 LYS 270 HA 0.22 0.12 0.27 -0.75 4.32 4.17 1jt1A1 LYS 270 HB2 0.00 -0.07 0.08 -0.04 1.87 1.84 1jt1A1 LYS 270 HB3 0.09 0.06 -0.03 -0.04 1.79 1.87 1jt1A1 LYS 270 HG2 0.22 0.07 0.02 -0.04 1.46 1.72 1jt1A1 LYS 270 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 1jt1A1 LYS 270 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 1jt1A1 LYS 270 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 1jt1A1 LYS 270 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 1jt1A1 LYS 270 HE3 0.00 0.09 0.06 -0.04 2.99 3.10 1jt1A1 ASN 271 H -0.03 0.08 -0.11 -0.55 8.53 7.93 1jt1A1 ASN 271 HA -0.00 0.07 0.49 -0.75 4.76 4.57 1jt1A1 ASN 271 HB2 -0.05 0.06 0.07 -0.04 2.88 2.92 1jt1A1 ASN 271 HB3 -0.04 0.03 0.01 -0.04 2.79 2.76 1jt1A1 ASN 271 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1jt1A1 ASN 271 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 1jt1A1 LYS 272 H -0.10 0.52 -0.21 -0.55 8.42 8.08 1jt1A1 LYS 272 HA -0.23 0.04 0.57 -0.75 4.32 3.95 1jt1A1 LYS 272 HB2 -0.42 0.09 0.06 -0.04 1.87 1.56 1jt1A1 LYS 272 HB3 -1.25 -0.08 -0.13 -0.04 1.79 0.30 1jt1A1 LYS 272 HG2 -0.30 0.01 0.02 -0.04 1.46 1.14 1jt1A1 LYS 272 HG3 -0.18 -0.08 0.03 -0.04 1.46 1.18 1jt1A1 LYS 272 HD2 -0.09 0.13 -0.06 -0.04 1.69 1.63 1jt1A1 LYS 272 HD3 -0.46 -0.04 -0.09 -0.04 1.68 1.05 1jt1A1 LYS 272 HE2 -0.04 0.07 0.04 -0.04 2.99 3.02 1jt1A1 LYS 272 HE3 -0.02 -0.14 0.00 -0.04 2.99 2.80 1jt1A1 TYR 273 H 0.15 0.66 -0.09 -0.55 8.29 8.45 1jt1A1 TYR 273 HA -0.06 0.02 0.41 -0.75 4.56 4.17 1jt1A1 TYR 273 HB2 0.13 0.01 0.06 -0.04 3.06 3.23 1jt1A1 TYR 273 HB3 0.19 0.08 0.13 -0.04 2.98 3.33 1jt1A1 TYR 273 HD2 -0.69 -0.01 -0.11 -0.04 7.15 6.30 1jt1A1 TYR 273 HE2 -0.16 0.00 -0.09 -0.04 6.85 6.55 1jt1A1 VAL 274 H 0.06 0.45 -0.18 -0.55 8.24 8.02 1jt1A1 VAL 274 HA -0.10 0.02 0.39 -0.75 4.13 3.69 1jt1A1 VAL 274 HB -0.02 0.12 0.17 -0.04 2.12 2.35 1jt1A1 VAL 274 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1jt1A1 VAL 274 HG23 0.06 0.04 0.04 -0.04 0.95 1.05 1jt1A1 LEU 275 H -0.11 0.40 -0.20 -0.55 8.37 7.91 1jt1A1 LEU 275 HA -0.09 0.01 0.39 -0.75 4.35 3.91 1jt1A1 LEU 275 HB2 -0.16 0.16 0.16 -0.04 1.64 1.76 1jt1A1 LEU 275 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 1jt1A1 LEU 275 HG -0.08 0.15 0.10 -0.04 1.64 1.77 1jt1A1 LEU 275 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 1jt1A1 LEU 275 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 1jt1A1 LEU 276 H -0.20 0.50 -0.20 -0.55 8.37 7.93 1jt1A1 LEU 276 HA -0.08 0.08 0.44 -0.75 4.35 4.03 1jt1A1 LEU 276 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 1jt1A1 LEU 276 HB3 -0.35 0.12 0.22 -0.04 1.64 1.59 1jt1A1 LEU 276 HG -0.12 -0.00 -0.19 -0.04 1.64 1.29 1jt1A1 LEU 276 HD13 0.08 -0.02 0.07 -0.04 0.93 1.03 1jt1A1 LEU 276 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1jt1A1 SER 277 H -0.42 0.62 -0.03 -0.55 8.46 8.09 1jt1A1 SER 277 HA -0.20 0.02 0.38 -0.75 4.49 3.94 1jt1A1 SER 277 HB2 -0.22 0.09 0.09 -0.04 3.95 3.87 1jt1A1 SER 277 HB3 -0.15 -0.06 0.09 -0.04 3.93 3.76 1jt1A1 LYS 278 H -0.13 0.29 -0.54 -0.55 8.42 7.48 1jt1A1 LYS 278 HA -0.06 0.06 0.54 -0.75 4.32 4.11 1jt1A1 LYS 278 HB2 -0.07 0.09 0.15 -0.04 1.87 2.00 1jt1A1 LYS 278 HB3 -0.05 -0.09 0.14 -0.04 1.79 1.76 1jt1A1 LYS 278 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.34 1jt1A1 LYS 278 HG3 -0.07 0.04 -0.02 -0.04 1.46 1.38 1jt1A1 LYS 278 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 1jt1A1 LYS 278 HD3 -0.06 0.02 -0.16 -0.04 1.68 1.44 1jt1A1 LYS 278 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1jt1A1 LYS 278 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1jt1A1 GLY 279 H -0.07 0.50 -0.59 -0.55 8.43 7.73 1jt1A1 GLY 279 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1jt1A1 GLY 279 HA3 -0.03 0.01 0.60 -0.51 4.01 4.09 1jt1A1 GLN 280 H -0.06 0.51 -0.02 -0.55 8.47 8.35 1jt1A1 GLN 280 HA -0.04 0.01 0.47 -0.75 4.36 4.04 1jt1A1 GLN 280 HB2 -0.06 -0.04 0.04 -0.04 2.15 2.06 1jt1A1 GLN 280 HB3 -0.07 0.03 -0.13 -0.04 2.02 1.81 1jt1A1 GLN 280 HG2 -0.07 -0.07 -0.08 -0.04 2.40 2.15 1jt1A1 GLN 280 HG3 -0.05 0.37 -0.34 -0.04 2.39 2.33 1jt1A1 GLN 280 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 1jt1A1 GLN 280 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.60 1jt1A1 ASN 281 H -0.05 0.07 0.14 -0.55 8.53 8.15 1jt1A1 ASN 281 HA -0.10 -0.01 0.38 -0.75 4.76 4.27 1jt1A1 ASN 281 HB2 -0.05 -0.01 0.15 -0.04 2.88 2.93 1jt1A1 ASN 281 HB3 -0.04 0.02 0.05 -0.04 2.79 2.78 1jt1A1 ASN 281 HD21 -0.09 -0.00 0.03 -0.04 7.03 6.93 1jt1A1 ASN 281 HD22 -0.13 0.02 0.07 -0.04 7.74 7.66 1jt1A1 ASN 282 H -0.01 0.06 0.17 -0.55 8.53 8.21 1jt1A1 ASN 282 HA 0.06 0.18 0.33 -0.75 4.76 4.58 1jt1A1 ASN 282 HB2 0.07 -0.00 0.17 -0.04 2.88 3.08 1jt1A1 ASN 282 HB3 -0.05 -0.05 0.16 -0.04 2.79 2.81 1jt1A1 ASN 282 HD21 0.09 0.56 0.18 -0.04 7.03 7.82 1jt1A1 ASN 282 HD22 0.06 -0.14 0.07 -0.04 7.74 7.68 1jt1A1 PRO 283 HA -0.11 0.16 0.48 -0.51 4.44 4.46 1jt1A1 PRO 283 HB2 -0.39 -0.05 0.07 -0.04 2.28 1.88 1jt1A1 PRO 283 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.87 1jt1A1 PRO 283 HG2 -0.37 0.00 -0.02 -0.04 2.03 1.61 1jt1A1 PRO 283 HG3 -0.17 -0.01 -0.08 -0.04 2.03 1.73 1jt1A1 PRO 283 HD2 0.05 0.05 0.07 -0.04 3.68 3.81 1jt1A1 PRO 283 HD3 -0.05 0.26 -0.39 -0.04 3.65 3.43 1jt1A1 PHE 284 H 0.10 0.06 -0.49 -0.55 8.34 7.46 1jt1A1 PHE 284 HA 0.06 0.17 0.53 -0.75 4.62 4.62 1jt1A1 PHE 284 HB2 0.05 0.06 -0.02 -0.04 3.15 3.20 1jt1A1 PHE 284 HB3 0.04 -0.07 -0.00 -0.04 3.06 2.99 1jt1A1 PHE 284 HD2 0.14 0.06 -0.03 -0.04 7.28 7.41 1jt1A1 PHE 284 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.31 1jt1A1 PHE 284 HZ 0.03 0.02 -0.12 -0.04 7.32 7.20 1jt1A1 VAL 285 H -0.01 0.44 -0.28 -0.55 8.24 7.83 1jt1A1 VAL 285 HA -0.04 0.03 0.51 -0.75 4.13 3.88 1jt1A1 VAL 285 HB -0.10 0.20 0.17 -0.04 2.12 2.35 1jt1A1 VAL 285 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.79 1jt1A1 VAL 285 HG23 -0.53 -0.04 -0.08 -0.04 0.95 0.25 1jt1A1 ASP 286 H 0.10 0.59 0.24 -0.55 8.40 8.79 1jt1A1 ASP 286 HA 0.06 0.08 0.74 -0.75 4.63 4.75 1jt1A1 ASP 286 HB2 0.07 0.30 -0.27 -0.04 2.71 2.77 1jt1A1 ASP 286 HB3 0.25 0.02 0.08 -0.04 2.70 3.01 1jt1A1 PRO 287 HA 0.01 0.29 0.66 -0.51 4.44 4.89 1jt1A1 PRO 287 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 1jt1A1 PRO 287 HB3 0.05 0.08 0.27 -0.04 2.02 2.38 1jt1A1 PRO 287 HG2 0.04 -0.04 0.11 -0.04 2.03 2.10 1jt1A1 PRO 287 HG3 0.06 0.05 0.09 -0.04 2.03 2.20 1jt1A1 PRO 287 HD2 0.05 0.18 0.05 -0.04 3.68 3.92 1jt1A1 PRO 287 HD3 0.07 0.15 0.11 -0.04 3.65 3.94 1jt1A1 THR 288 H 0.02 0.17 -0.11 -0.55 8.28 7.81 1jt1A1 THR 288 HA -0.01 0.13 0.60 -0.75 4.39 4.36 1jt1A1 THR 288 HB 0.02 0.01 0.07 -0.04 4.32 4.39 1jt1A1 THR 288 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1jt1A1 GLY 289 H 0.05 0.14 -0.13 -0.55 8.43 7.94 1jt1A1 GLY 289 HA2 0.06 0.04 0.44 -0.51 4.01 4.04 1jt1A1 GLY 289 HA3 0.17 0.12 0.30 -0.51 4.01 4.09 1jt1A1 CYS 290 H -0.16 0.42 -0.31 -0.55 8.50 7.90 1jt1A1 CYS 290 HA -1.78 0.01 0.37 -0.75 4.58 2.42 1jt1A1 CYS 290 HB2 -0.25 0.07 0.04 -0.04 2.97 2.79 1jt1A1 CYS 290 HB3 -0.18 0.17 0.15 -0.04 2.97 3.07 1jt1A1 LYS 291 H -0.13 0.57 -0.05 -0.55 8.42 8.26 1jt1A1 LYS 291 HA -0.08 0.06 0.45 -0.75 4.32 3.99 1jt1A1 LYS 291 HB2 -0.05 0.03 0.17 -0.04 1.87 1.99 1jt1A1 LYS 291 HB3 -0.04 0.09 0.29 -0.04 1.79 2.09 1jt1A1 LYS 291 HG2 -0.03 -0.01 -0.24 -0.04 1.46 1.13 1jt1A1 LYS 291 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1jt1A1 LYS 291 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1jt1A1 LYS 291 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1jt1A1 LYS 291 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.98 1jt1A1 LYS 291 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1jt1A1 ASN 292 H -0.05 0.57 -0.23 -0.55 8.53 8.27 1jt1A1 ASN 292 HA -0.01 0.01 0.36 -0.75 4.76 4.36 1jt1A1 ASN 292 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 1jt1A1 ASN 292 HB3 0.04 -0.06 0.03 -0.04 2.79 2.76 1jt1A1 ASN 292 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 1jt1A1 ASN 292 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.65 1jt1A1 TYR 293 H -0.01 0.64 -0.14 -0.55 8.29 8.23 1jt1A1 TYR 293 HA 0.05 -0.01 0.44 -0.75 4.56 4.28 1jt1A1 TYR 293 HB2 0.13 0.10 0.15 -0.04 3.06 3.40 1jt1A1 TYR 293 HB3 -0.30 0.08 0.18 -0.04 2.98 2.90 1jt1A1 TYR 293 HD2 0.16 0.03 -0.03 -0.04 7.15 7.27 1jt1A1 TYR 293 HE2 0.16 -0.07 -0.04 -0.04 6.85 6.86 1jt1A1 ILE 294 H -0.05 0.71 -0.03 -0.55 8.25 8.32 1jt1A1 ILE 294 HA -0.14 -0.07 0.46 -0.75 4.18 3.67 1jt1A1 ILE 294 HB -0.06 0.18 0.12 -0.04 1.89 2.09 1jt1A1 ILE 294 HG12 0.03 -0.13 0.00 -0.04 1.49 1.35 1jt1A1 ILE 294 HG13 0.04 0.01 0.05 -0.04 1.21 1.27 1jt1A1 ILE 294 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1jt1A1 ILE 294 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.75 1jt1A1 GLU 295 H -0.06 0.61 -0.16 -0.55 8.60 8.45 1jt1A1 GLU 295 HA -0.03 -0.01 0.44 -0.75 4.29 3.94 1jt1A1 GLU 295 HB2 -0.03 0.07 0.13 -0.04 2.09 2.22 1jt1A1 GLU 295 HB3 -0.03 0.13 0.18 -0.04 1.99 2.23 1jt1A1 GLU 295 HG2 -0.01 -0.04 -0.25 -0.04 2.34 2.00 1jt1A1 GLU 295 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1jt1A1 GLN 296 H -0.07 0.65 -0.11 -0.55 8.47 8.40 1jt1A1 GLN 296 HA -0.02 -0.00 0.43 -0.75 4.36 4.01 1jt1A1 GLN 296 HB2 -0.01 0.07 0.15 -0.04 2.15 2.32 1jt1A1 GLN 296 HB3 -0.12 0.11 0.19 -0.04 2.02 2.16 1jt1A1 GLN 296 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 1jt1A1 GLN 296 HG3 -0.03 -0.06 -0.21 -0.04 2.39 2.05 1jt1A1 GLN 296 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1jt1A1 GLN 296 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 1jt1A1 LYS 297 H -0.25 0.67 -0.10 -0.55 8.42 8.18 1jt1A1 LYS 297 HA -0.07 -0.01 0.45 -0.75 4.32 3.94 1jt1A1 LYS 297 HB2 -0.22 0.11 0.10 -0.04 1.87 1.82 1jt1A1 LYS 297 HB3 -0.06 -0.05 -0.05 -0.04 1.79 1.58 1jt1A1 LYS 297 HG2 -1.09 0.29 0.05 -0.04 1.46 0.67 1jt1A1 LYS 297 HG3 -0.49 -0.14 -0.05 -0.04 1.46 0.73 1jt1A1 LYS 297 HD2 -0.13 0.01 -0.11 -0.04 1.69 1.42 1jt1A1 LYS 297 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1jt1A1 LYS 297 HE2 0.06 -0.13 -0.12 -0.04 2.99 2.75 1jt1A1 LYS 297 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1jt1A1 ALA 298 H -0.03 0.70 -0.08 -0.55 8.40 8.45 1jt1A1 ALA 298 HA 0.14 -0.00 0.49 -0.75 4.34 4.22 1jt1A1 ALA 298 HB3 0.07 0.03 0.12 -0.04 1.41 1.58 1jt1A1 ASN 299 H 0.04 0.67 -0.13 -0.55 8.53 8.56 1jt1A1 ASN 299 HA 0.13 -0.02 0.45 -0.75 4.76 4.57 1jt1A1 ASN 299 HB2 0.02 0.15 0.19 -0.04 2.88 3.20 1jt1A1 ASN 299 HB3 0.03 -0.08 0.03 -0.04 2.79 2.73 1jt1A1 ASN 299 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1jt1A1 ASN 299 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 1jt1A1 ASP 300 H 0.04 0.62 -0.09 -0.55 8.40 8.42 1jt1A1 ASP 300 HA 0.01 -0.01 0.42 -0.75 4.63 4.30 1jt1A1 ASP 300 HB2 0.03 0.10 0.17 -0.04 2.71 2.97 1jt1A1 ASP 300 HB3 0.01 -0.08 0.06 -0.04 2.70 2.64 1jt1A1 PHE 301 H 0.18 0.56 -0.27 -0.55 8.34 8.25 1jt1A1 PHE 301 HA -0.19 -0.03 0.40 -0.75 4.62 4.05 1jt1A1 PHE 301 HB2 -0.17 0.05 0.11 -0.04 3.15 3.11 1jt1A1 PHE 301 HB3 -0.05 0.19 0.23 -0.04 3.06 3.38 1jt1A1 PHE 301 HD2 -0.73 0.04 -0.05 -0.04 7.28 6.50 1jt1A1 PHE 301 HE2 -0.64 -0.02 -0.05 -0.04 7.38 6.62 1jt1A1 PHE 301 HZ -0.22 -0.05 0.03 -0.04 7.32 7.05 1jt1A1 TYR 302 H 0.25 0.54 -0.04 -0.55 8.29 8.49 1jt1A1 TYR 302 HA -0.37 -0.03 0.48 -0.75 4.56 3.88 1jt1A1 TYR 302 HB2 0.01 0.13 0.16 -0.04 3.06 3.32 1jt1A1 TYR 302 HB3 -0.04 -0.03 0.02 -0.04 2.98 2.88 1jt1A1 TYR 302 HD2 0.11 0.12 0.05 -0.04 7.15 7.38 1jt1A1 TYR 302 HE2 0.13 -0.00 -0.00 -0.04 6.85 6.93 1jt1A1 THR 303 H -0.00 0.63 -0.20 -0.55 8.28 8.15 1jt1A1 THR 303 HA -0.02 0.01 0.50 -0.75 4.39 4.12 1jt1A1 THR 303 HB -0.03 0.12 0.17 -0.04 4.32 4.54 1jt1A1 THR 303 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.05 1jt1A1 GLU 304 H -0.17 0.63 -0.07 -0.55 8.60 8.43 1jt1A1 GLU 304 HA -0.11 0.03 0.57 -0.75 4.29 4.03 1jt1A1 GLU 304 HB2 -0.11 0.01 0.12 -0.04 2.09 2.06 1jt1A1 GLU 304 HB3 -0.26 0.12 0.17 -0.04 1.99 1.97 1jt1A1 GLU 304 HG2 -0.09 -0.01 -0.05 -0.04 2.34 2.14 1jt1A1 GLU 304 HG3 -0.15 -0.05 -0.19 -0.04 2.34 1.91 1jt1A1 LEU 305 H -0.51 0.63 -0.06 -0.55 8.37 7.88 1jt1A1 LEU 305 HA -0.31 -0.03 0.44 -0.75 4.35 3.71 1jt1A1 LEU 305 HB2 -1.03 0.02 0.08 -0.04 1.64 0.67 1jt1A1 LEU 305 HB3 -0.49 0.09 0.17 -0.04 1.64 1.37 1jt1A1 LEU 305 HG -0.16 -0.00 -0.20 -0.04 1.64 1.24 1jt1A1 LEU 305 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.69 1jt1A1 LEU 305 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.61 1jt1A1 LYS 306 H -0.14 0.69 -0.11 -0.55 8.42 8.30 1jt1A1 LYS 306 HA -0.04 -0.01 0.36 -0.75 4.32 3.86 1jt1A1 LYS 306 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1jt1A1 LYS 306 HB3 -0.04 0.15 0.18 -0.04 1.79 2.04 1jt1A1 LYS 306 HG2 -0.02 -0.01 -0.30 -0.04 1.46 1.09 1jt1A1 LYS 306 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1jt1A1 LYS 306 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1jt1A1 LYS 306 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 1jt1A1 LYS 306 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1jt1A1 LYS 306 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1jt1A1 LYS 307 H -0.08 0.49 -0.26 -0.55 8.42 8.02 1jt1A1 LYS 307 HA -0.03 0.00 0.44 -0.75 4.32 3.98 1jt1A1 LYS 307 HB2 -0.04 0.06 0.15 -0.04 1.87 2.00 1jt1A1 LYS 307 HB3 -0.06 0.10 0.18 -0.04 1.79 1.97 1jt1A1 LYS 307 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.27 1jt1A1 LYS 307 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 1jt1A1 LYS 307 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1jt1A1 LYS 307 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1jt1A1 LYS 307 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1jt1A1 LYS 307 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1jt1A1 GLN 308 H -0.08 0.54 -0.18 -0.55 8.47 8.21 1jt1A1 GLN 308 HA -0.03 0.06 0.49 -0.75 4.36 4.12 1jt1A1 GLN 308 HB2 -0.08 0.08 0.18 -0.04 2.15 2.29 1jt1A1 GLN 308 HB3 -0.03 -0.10 0.10 -0.04 2.02 1.94 1jt1A1 GLN 308 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1jt1A1 GLN 308 HG3 -0.06 0.16 0.08 -0.04 2.39 2.54 1jt1A1 GLN 308 HE21 0.03 0.30 0.04 -0.04 6.97 7.30 1jt1A1 GLN 308 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 1jt1A1 GLU 309 H -0.05 0.47 -0.17 -0.55 8.60 8.30 1jt1A1 GLU 309 HA -0.02 0.10 0.61 -0.75 4.29 4.22 1jt1A1 GLU 309 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1jt1A1 GLU 309 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1jt1A1 GLU 309 HG2 -0.03 -0.05 -0.03 -0.04 2.34 2.19 1jt1A1 GLU 309 HG3 -0.06 0.09 -0.02 -0.04 2.34 2.31 1jt1A1 THR 310 H -0.02 0.41 -0.08 -0.55 8.28 8.04 1jt1A1 THR 310 HA -0.01 0.20 1.00 -0.75 4.39 4.82 1jt1A1 THR 310 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 1jt1A1 THR 310 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1jt1A1 GLY 311 H -0.02 0.39 -0.02 -0.55 8.43 8.24 1jt1A1 GLY 311 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1jt1A1 GLY 311 HA3 -0.01 0.08 0.28 -0.51 4.01 3.84