============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 9 1.000 -0.701 106.127 -10.960 -99.200 -91.000 PHE 19 1.000 5.440 98.709 -17.467 -99.200 -91.000 TRP 24 1.040 6.602 98.999 -6.758 -99.200 -91.000 TRP6 24 1.020 8.615 97.998 -7.494 -99.200 -91.000 HIS 28 0.900 6.412 89.377 7.259 -99.200 -91.000 HIS 30 0.900 10.709 91.146 10.513 -99.200 -91.000 TRP 32 1.040 13.081 97.755 17.041 -99.200 -91.000 TRP6 32 1.020 14.629 99.484 17.552 -99.200 -91.000 HIS 33 0.900 20.974 98.684 11.766 -99.200 -91.000 PHE 65 1.000 5.999 101.923 17.502 -99.200 -91.000 HIS 66 0.900 10.598 103.427 24.114 -99.200 -91.000 PHE 68 1.000 10.099 100.369 13.757 -99.200 -91.000 TYR 71 0.840 17.424 105.074 18.852 -99.200 -91.000 PHE 83 1.000 0.525 94.526 10.319 -99.200 -91.000 TYR 115 0.840 -3.688 101.806 17.572 -99.200 -91.000 HIS 121 0.900 4.552 107.098 14.336 -99.200 -91.000 HIS 130 0.900 7.557 73.475 16.304 -99.200 -91.000 TRP 136 1.040 1.294 79.852 24.328 -99.200 -91.000 TRP6 136 1.020 0.122 81.550 25.474 -99.200 -91.000 HIS 156 0.900 5.368 83.189 11.576 -99.200 -91.000 TYR 164 0.840 -2.082 78.333 6.203 -99.200 -91.000 HIS 179 0.900 5.901 83.768 6.928 -99.200 -91.000 PHE 181 1.000 -0.322 81.419 -2.457 -99.200 -91.000 PHE 195 1.000 -6.468 75.955 -3.173 -99.200 -91.000 HIS 210 0.900 10.862 84.212 -1.039 -99.200 -91.000 PHE 215 1.000 6.972 82.187 -3.728 -99.200 -91.000 PHE 217 1.000 10.092 80.064 -7.665 -99.200 -91.000 PHE 231 1.000 -5.777 92.252 0.085 -99.200 -91.000 HIS 238 0.900 14.931 86.858 8.035 -99.200 -91.000 HIS 240 0.900 20.775 85.310 9.777 -99.200 -91.000 PHE 243 1.000 20.548 81.165 -0.962 -99.200 -91.000 TRP 246 1.040 19.208 87.517 -3.957 -99.200 -91.000 TRP6 246 1.020 18.962 86.449 -6.047 -99.200 -91.000 PHE 260 1.000 3.082 94.986 -15.399 -99.200 -91.000 PHE 281 1.000 4.341 110.197 -9.006 -99.200 -91.000 PHE 284 1.000 6.589 98.878 -12.485 -99.200 -91.000 PHE 292 1.000 7.203 93.379 -11.809 -99.200 -91.000 TYR 296 0.840 15.413 107.640 -12.156 -99.200 -91.000 TYR 309 0.840 21.343 92.037 -1.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogjC1 LEU 19 HA -0.14 -0.13 0.19 -0.75 4.35 3.52 2ogjC1 LEU 19 HB2 -0.24 -0.02 -0.02 -0.04 1.64 1.32 2ogjC1 LEU 19 HB3 -0.19 0.00 -0.14 -0.04 1.64 1.27 2ogjC1 LEU 19 HG -0.21 0.07 -0.01 -0.04 1.64 1.45 2ogjC1 LEU 19 HD13 -0.42 -0.01 -0.09 -0.04 0.93 0.36 2ogjC1 LEU 19 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.62 2ogjC1 THR 20 H -0.12 0.40 0.10 -0.55 8.28 8.11 2ogjC1 THR 20 HA -0.09 0.14 0.83 -0.75 4.39 4.51 2ogjC1 THR 20 HB -0.07 0.08 -0.16 -0.04 4.32 4.13 2ogjC1 THR 20 HG23 -0.07 -0.01 -0.22 -0.04 1.22 0.88 2ogjC1 ASN 21 H -0.07 0.13 0.14 -0.55 8.53 8.19 2ogjC1 ASN 21 HA -0.07 -0.01 0.30 -0.75 4.76 4.23 2ogjC1 ASN 21 HB2 -0.06 -0.04 0.10 -0.04 2.88 2.85 2ogjC1 ASN 21 HB3 -0.06 -0.04 -0.36 -0.04 2.79 2.29 2ogjC1 ASN 21 HD21 -0.04 0.05 0.12 -0.04 7.03 7.13 2ogjC1 ASN 21 HD22 -0.05 -0.04 0.09 -0.04 7.74 7.70 2ogjC1 VAL 22 H -0.09 0.03 -0.21 -0.55 8.24 7.43 2ogjC1 VAL 22 HA -0.07 0.63 0.91 -0.75 4.13 4.84 2ogjC1 VAL 22 HB -0.04 -0.02 -0.30 -0.04 2.12 1.73 2ogjC1 VAL 22 HG13 -0.08 0.05 -0.33 -0.04 0.97 0.57 2ogjC1 VAL 22 HG23 -0.12 -0.04 -0.17 -0.04 0.95 0.58 2ogjC1 LYS 23 H -0.12 0.80 0.34 -0.55 8.42 8.89 2ogjC1 LYS 23 HA -0.08 0.14 0.78 -0.75 4.32 4.41 2ogjC1 LYS 23 HB2 -0.38 -0.09 0.15 -0.04 1.87 1.51 2ogjC1 LYS 23 HB3 -0.16 -0.01 0.03 -0.04 1.79 1.61 2ogjC1 LYS 23 HG2 -0.19 -0.03 -0.13 -0.04 1.46 1.07 2ogjC1 LYS 23 HG3 -0.29 0.19 -0.14 -0.04 1.46 1.18 2ogjC1 LYS 23 HD2 -0.87 -0.02 -0.05 -0.04 1.69 0.71 2ogjC1 LYS 23 HD3 -0.33 -0.04 -0.03 -0.04 1.68 1.23 2ogjC1 LYS 23 HE2 -0.20 -0.03 -0.05 -0.04 2.99 2.66 2ogjC1 LYS 23 HE3 -0.30 0.07 -0.05 -0.04 2.99 2.67 2ogjC1 PRO 24 HA 0.23 0.38 0.57 -0.51 4.44 5.12 2ogjC1 PRO 24 HB2 -0.30 -0.07 -0.00 -0.04 2.28 1.87 2ogjC1 PRO 24 HB3 -0.38 0.05 0.07 -0.04 2.02 1.71 2ogjC1 PRO 24 HG2 -0.05 -0.05 0.12 -0.04 2.03 2.01 2ogjC1 PRO 24 HG3 -0.14 0.03 0.08 -0.04 2.03 1.95 2ogjC1 PRO 24 HD2 -0.05 0.03 0.34 -0.04 3.68 3.96 2ogjC1 PRO 24 HD3 -0.08 0.28 0.12 -0.04 3.65 3.93 2ogjC1 VAL 25 H 0.65 0.52 0.44 -0.55 8.24 9.30 2ogjC1 VAL 25 HA 0.35 0.07 0.81 -0.75 4.13 4.60 2ogjC1 VAL 25 HB 0.45 -0.06 -0.00 -0.04 2.12 2.47 2ogjC1 VAL 25 HG13 0.55 0.03 -0.15 -0.04 0.97 1.36 2ogjC1 VAL 25 HG23 0.57 0.03 0.00 -0.04 0.95 1.51 2ogjC1 GLY 26 H 0.26 0.14 0.13 -0.55 8.43 8.42 2ogjC1 GLY 26 HA2 0.13 0.02 0.38 -0.51 4.01 4.03 2ogjC1 GLY 26 HA3 0.10 0.18 0.51 -0.51 4.01 4.29 2ogjC1 PHE 27 H 0.62 0.07 -0.51 -0.55 8.34 7.97 2ogjC1 PHE 27 HA 0.07 0.18 0.29 -0.75 4.62 4.41 2ogjC1 PHE 27 HB2 0.09 -0.03 -0.01 -0.04 3.15 3.16 2ogjC1 PHE 27 HB3 0.07 0.03 0.03 -0.04 3.06 3.16 2ogjC1 PHE 27 HD2 0.12 -0.07 -0.11 -0.04 7.28 7.17 2ogjC1 PHE 27 HE2 0.20 0.10 0.07 -0.04 7.38 7.71 2ogjC1 PHE 27 HZ 0.35 0.00 -0.21 -0.04 7.32 7.42 2ogjC1 LEU 39 HA -0.02 -0.05 0.14 -0.75 4.35 3.66 2ogjC1 LEU 39 HB2 -0.02 -0.09 0.14 -0.04 1.64 1.63 2ogjC1 LEU 39 HB3 -0.04 0.02 0.06 -0.04 1.64 1.63 2ogjC1 LEU 39 HG -0.09 0.05 0.03 -0.04 1.64 1.59 2ogjC1 LEU 39 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 2ogjC1 LEU 39 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 2ogjC1 ILE 40 H 0.00 0.33 0.17 -0.55 8.25 8.20 2ogjC1 ILE 40 HA 0.02 0.11 0.65 -0.75 4.18 4.21 2ogjC1 ILE 40 HB 0.04 -0.10 -0.03 -0.04 1.89 1.76 2ogjC1 ILE 40 HG12 0.12 0.04 -0.05 -0.04 1.49 1.56 2ogjC1 ILE 40 HG13 0.06 0.30 -0.33 -0.04 1.21 1.21 2ogjC1 ILE 40 HG23 0.05 -0.07 0.12 -0.04 0.93 0.99 2ogjC1 ILE 40 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 2ogjC1 GLY 41 H 0.02 0.10 0.07 -0.55 8.43 8.07 2ogjC1 GLY 41 HA2 0.01 0.17 0.44 -0.51 4.01 4.12 2ogjC1 GLY 41 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 2ogjC1 ASP 58 HA -0.01 -0.08 0.19 -0.75 4.63 3.98 2ogjC1 ASP 58 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 2ogjC1 ASP 58 HB3 -0.01 -0.07 0.13 -0.04 2.70 2.71 2ogjC1 THR 59 H -0.02 0.13 0.11 -0.55 8.28 7.95 2ogjC1 THR 59 HA -0.03 0.22 0.79 -0.75 4.39 4.61 2ogjC1 THR 59 HB -0.02 0.04 -0.16 -0.04 4.32 4.14 2ogjC1 THR 59 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 2ogjC1 GLN 60 H -0.06 0.23 0.06 -0.55 8.47 8.15 2ogjC1 GLN 60 HA -0.12 0.03 0.48 -0.75 4.36 3.99 2ogjC1 GLN 60 HB2 -0.10 -0.07 -0.03 -0.04 2.15 1.90 2ogjC1 GLN 60 HB3 -0.09 0.29 0.11 -0.04 2.02 2.29 2ogjC1 GLN 60 HG2 -0.06 0.12 -0.16 -0.04 2.40 2.25 2ogjC1 GLN 60 HG3 -0.05 -0.08 -0.52 -0.04 2.39 1.70 2ogjC1 GLN 60 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 2ogjC1 GLN 60 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.61 2ogjC1 ARG 61 H -0.22 0.12 0.09 -0.55 8.46 7.89 2ogjC1 ARG 61 HA -0.08 0.10 0.64 -0.75 4.34 4.23 2ogjC1 ARG 61 HB2 -0.39 0.03 0.02 -0.04 1.90 1.52 2ogjC1 ARG 61 HB3 -0.09 0.05 0.09 -0.04 1.80 1.81 2ogjC1 ARG 61 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.61 2ogjC1 ARG 61 HG3 -0.06 -0.02 -0.05 -0.04 1.67 1.51 2ogjC1 ARG 61 HD2 -0.09 0.02 -0.09 -0.04 3.22 3.02 2ogjC1 ARG 61 HD3 -0.17 -0.18 -0.09 -0.04 3.22 2.74 2ogjC1 ILE 62 H -0.04 0.08 0.06 -0.55 8.25 7.80 2ogjC1 ILE 62 HA -0.06 0.37 0.60 -0.75 4.18 4.34 2ogjC1 ILE 62 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 2ogjC1 ILE 62 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 2ogjC1 ILE 62 HG13 -0.05 0.09 -0.23 -0.04 1.21 0.98 2ogjC1 ILE 62 HG23 -0.03 0.00 0.01 -0.04 0.93 0.87 2ogjC1 ILE 62 HD13 -0.03 -0.05 -0.01 -0.04 0.88 0.75 2ogjC1 ALA 67 HA -0.03 0.01 0.42 -0.75 4.34 3.99 2ogjC1 ALA 67 HB3 -0.15 0.01 0.17 -0.04 1.41 1.40 2ogjC1 PHE 68 H 0.09 0.60 0.37 -0.55 8.34 8.85 2ogjC1 PHE 68 HA -0.12 0.02 0.68 -0.75 4.62 4.45 2ogjC1 PHE 68 HB2 -1.21 0.04 0.18 -0.04 3.15 2.12 2ogjC1 PHE 68 HB3 -0.56 -0.06 0.18 -0.04 3.06 2.58 2ogjC1 PHE 68 HD2 -0.08 0.20 0.16 -0.04 7.28 7.51 2ogjC1 PHE 68 HE2 -0.15 -0.03 0.05 -0.04 7.38 7.21 2ogjC1 PHE 68 HZ -0.39 -0.03 0.02 -0.04 7.32 6.88 2ogjC1 ILE 69 H 0.26 0.48 0.17 -0.55 8.25 8.60 2ogjC1 ILE 69 HA 0.28 0.11 0.52 -0.75 4.18 4.34 2ogjC1 ILE 69 HB 0.09 0.13 -0.22 -0.04 1.89 1.85 2ogjC1 ILE 69 HG12 0.52 0.03 -0.30 -0.04 1.49 1.69 2ogjC1 ILE 69 HG13 0.28 -0.10 -0.12 -0.04 1.21 1.23 2ogjC1 ILE 69 HG23 0.10 -0.04 -0.46 -0.04 0.93 0.49 2ogjC1 ILE 69 HD13 -0.21 0.00 -0.13 -0.04 0.88 0.50 2ogjC1 SER 70 H 0.41 0.48 0.26 -0.55 8.46 9.06 2ogjC1 SER 70 HA 0.50 0.10 0.77 -0.75 4.49 5.11 2ogjC1 SER 70 HB2 0.20 0.10 0.20 -0.04 3.95 4.40 2ogjC1 SER 70 HB3 0.54 -0.07 -0.05 -0.04 3.93 4.32 2ogjC1 PRO 71 HA -0.17 0.19 0.63 -0.51 4.44 4.57 2ogjC1 PRO 71 HB2 -0.16 0.10 -0.01 -0.04 2.28 2.17 2ogjC1 PRO 71 HB3 -0.35 0.02 0.12 -0.04 2.02 1.77 2ogjC1 PRO 71 HG2 -0.08 0.02 0.06 -0.04 2.03 1.99 2ogjC1 PRO 71 HG3 -0.26 0.02 0.04 -0.04 2.03 1.79 2ogjC1 PRO 71 HD2 -0.13 0.13 0.25 -0.04 3.68 3.88 2ogjC1 PRO 71 HD3 -0.98 0.08 0.15 -0.04 3.65 2.86 2ogjC1 GLY 72 H -0.11 0.23 -0.12 -0.55 8.43 7.89 2ogjC1 GLY 72 HA2 -0.10 -0.02 0.10 -0.51 4.01 3.48 2ogjC1 GLY 72 HA3 -0.05 -0.03 0.18 -0.51 4.01 3.61 2ogjC1 TRP 73 H -0.09 0.10 0.18 -0.55 7.97 7.61 2ogjC1 TRP 73 HA -0.11 0.25 0.43 -0.75 4.62 4.44 2ogjC1 TRP 73 HB2 -0.08 -0.01 0.16 -0.04 3.23 3.25 2ogjC1 TRP 73 HB3 -0.14 -0.02 0.04 -0.04 3.23 3.07 2ogjC1 TRP 73 HD1 -0.16 0.17 -0.05 -0.04 7.22 7.15 2ogjC1 TRP 73 HE1 -0.57 -0.04 -0.09 -0.04 10.20 9.46 2ogjC1 TRP 73 HE3 -0.11 -0.07 -0.21 -0.04 7.59 7.15 2ogjC1 TRP 73 HZ2 -1.20 -0.06 -0.17 -0.04 7.44 5.98 2ogjC1 TRP 73 HZ3 -0.08 -0.04 -0.08 -0.04 7.13 6.89 2ogjC1 TRP 73 HH2 -0.07 -0.11 -0.22 -0.04 7.19 6.75 2ogjC1 VAL 74 H 0.04 0.68 0.32 -0.55 8.24 8.73 2ogjC1 VAL 74 HA 0.05 0.17 0.99 -0.75 4.13 4.59 2ogjC1 VAL 74 HB 0.01 0.06 -0.10 -0.04 2.12 2.05 2ogjC1 VAL 74 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.85 2ogjC1 VAL 74 HG23 0.01 -0.01 -0.40 -0.04 0.95 0.50 2ogjC1 ASP 75 H 0.03 0.48 0.17 -0.55 8.40 8.54 2ogjC1 ASP 75 HA -0.03 0.16 0.78 -0.75 4.63 4.78 2ogjC1 ASP 75 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 2ogjC1 ASP 75 HB3 0.03 -0.07 0.12 -0.04 2.70 2.73 2ogjC1 LEU 76 H 0.01 0.26 0.05 -0.55 8.37 8.15 2ogjC1 LEU 76 HA 0.08 0.16 0.34 -0.75 4.35 4.18 2ogjC1 LEU 76 HB2 0.06 0.07 -0.06 -0.04 1.64 1.67 2ogjC1 LEU 76 HB3 0.07 -0.08 -0.13 -0.04 1.64 1.46 2ogjC1 LEU 76 HG 0.24 -0.04 -0.13 -0.04 1.64 1.67 2ogjC1 LEU 76 HD13 0.15 0.04 -0.11 -0.04 0.93 0.97 2ogjC1 LEU 76 HD23 0.13 0.00 -0.16 -0.04 0.89 0.82 2ogjC1 HIS 77 H 0.09 -0.03 -0.37 -0.55 8.41 7.55 2ogjC1 HIS 77 HA -0.03 0.26 0.79 -0.75 4.63 4.90 2ogjC1 HIS 77 HB2 -0.06 0.09 -0.35 -0.04 3.26 2.90 2ogjC1 HIS 77 HB3 -0.04 -0.15 -0.09 -0.04 3.20 2.88 2ogjC1 HIS 77 HD2 -0.21 0.03 -0.58 -0.04 6.97 6.16 2ogjC1 HIS 77 HE1 -0.13 0.01 -0.13 -0.04 7.75 7.45 2ogjC1 VAL 78 H 0.00 0.68 0.22 -0.55 8.24 8.59 2ogjC1 VAL 78 HA 0.01 0.15 0.85 -0.75 4.13 4.38 2ogjC1 VAL 78 HB 0.03 -0.01 -0.22 -0.04 2.12 1.87 2ogjC1 VAL 78 HG13 0.07 0.01 -0.44 -0.04 0.97 0.56 2ogjC1 VAL 78 HG23 0.05 0.00 0.05 -0.04 0.95 1.00 2ogjC1 HIS 79 H 0.13 0.52 0.12 -0.55 8.41 8.64 2ogjC1 HIS 79 HA 0.17 0.01 0.93 -0.75 4.63 4.99 2ogjC1 HIS 79 HB2 0.18 0.17 0.14 -0.04 3.26 3.72 2ogjC1 HIS 79 HB3 0.15 -0.11 -0.01 -0.04 3.20 3.19 2ogjC1 HIS 79 HD2 0.28 0.03 -0.44 -0.04 6.97 6.80 2ogjC1 HIS 79 HE1 0.06 0.39 -0.17 -0.04 7.75 7.98 2ogjC1 ILE 80 H 0.29 0.15 -0.04 -0.55 8.25 8.10 2ogjC1 ILE 80 HA 0.25 0.51 0.95 -0.75 4.18 5.13 2ogjC1 ILE 80 HB 0.15 0.04 0.12 -0.04 1.89 2.15 2ogjC1 ILE 80 HG12 0.25 -0.12 -0.16 -0.04 1.49 1.43 2ogjC1 ILE 80 HG13 0.42 0.01 -0.16 -0.04 1.21 1.45 2ogjC1 ILE 80 HG23 0.11 0.02 -0.31 -0.04 0.93 0.71 2ogjC1 ILE 80 HD13 0.12 0.04 -0.14 -0.04 0.88 0.87 2ogjC1 TRP 81 H 0.50 0.02 -0.24 -0.55 7.97 7.71 2ogjC1 TRP 81 HA 0.45 0.22 0.54 -0.75 4.62 5.08 2ogjC1 TRP 81 HB2 0.12 -0.10 -0.01 -0.04 3.23 3.20 2ogjC1 TRP 81 HB3 0.12 -0.05 0.03 -0.04 3.23 3.28 2ogjC1 TRP 81 HD1 -0.03 -0.07 -0.59 -0.04 7.22 6.48 2ogjC1 TRP 81 HE1 0.03 0.01 -0.12 -0.04 10.20 10.08 2ogjC1 TRP 81 HE3 0.13 0.22 -0.48 -0.04 7.59 7.42 2ogjC1 TRP 81 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2ogjC1 TRP 81 HZ3 0.02 0.17 -0.08 -0.04 7.13 7.20 2ogjC1 TRP 81 HH2 0.20 0.02 -0.14 -0.04 7.19 7.23 2ogjC1 HIS 82 H 0.47 0.52 -0.72 -0.55 8.41 8.14 2ogjC1 HIS 82 HA 0.13 0.06 0.07 -0.75 4.63 4.13 2ogjC1 HIS 82 HB2 0.13 0.11 -0.36 -0.04 3.26 3.10 2ogjC1 HIS 82 HB3 0.15 0.06 -0.03 -0.04 3.20 3.33 2ogjC1 HIS 82 HD2 0.03 0.03 -0.17 -0.04 6.97 6.82 2ogjC1 HIS 82 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2ogjC1 GLY 83 H -0.56 0.23 0.06 -0.55 8.43 7.62 2ogjC1 GLY 83 HA2 -0.43 0.01 0.37 -0.51 4.01 3.45 2ogjC1 GLY 83 HA3 -0.32 0.12 0.46 -0.51 4.01 3.76 2ogjC1 GLY 84 H -0.68 0.45 -0.66 -0.55 8.43 7.00 2ogjC1 GLY 84 HA2 -0.91 0.04 0.40 -0.51 4.01 3.03 2ogjC1 GLY 84 HA3 -3.16 -0.03 0.19 -0.51 4.01 0.50 2ogjC1 THR 85 H -0.52 0.32 -0.19 -0.55 8.28 7.34 2ogjC1 THR 85 HA -0.33 0.22 0.91 -0.75 4.39 4.44 2ogjC1 THR 85 HB -0.16 0.07 0.05 -0.04 4.32 4.25 2ogjC1 THR 85 HG23 -0.38 -0.03 -0.31 -0.04 1.22 0.46 2ogjC1 ASP 86 H -0.16 0.48 0.26 -0.55 8.40 8.43 2ogjC1 ASP 86 HA -0.13 0.15 0.56 -0.75 4.63 4.46 2ogjC1 ASP 86 HB2 -0.09 -0.01 0.10 -0.04 2.71 2.68 2ogjC1 ASP 86 HB3 -0.11 0.09 0.19 -0.04 2.70 2.82 2ogjC1 ILE 87 H -0.12 0.06 -0.06 -0.55 8.25 7.57 2ogjC1 ILE 87 HA -0.15 0.23 0.68 -0.75 4.18 4.18 2ogjC1 ILE 87 HB -0.19 -0.04 0.05 -0.04 1.89 1.67 2ogjC1 ILE 87 HG12 -0.41 0.00 -0.04 -0.04 1.49 1.00 2ogjC1 ILE 87 HG13 -0.15 -0.15 0.06 -0.04 1.21 0.93 2ogjC1 ILE 87 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.60 2ogjC1 ILE 87 HD13 -0.43 0.04 -0.04 -0.04 0.88 0.41 2ogjC1 SER 88 H -0.01 0.04 -0.30 -0.55 8.46 7.65 2ogjC1 SER 88 HA 0.18 0.08 0.42 -0.75 4.49 4.43 2ogjC1 SER 88 HB2 0.16 0.17 -0.52 -0.04 3.95 3.72 2ogjC1 SER 88 HB3 0.29 0.08 -0.48 -0.04 3.93 3.78 2ogjC1 ILE 89 H 0.20 0.66 0.33 -0.55 8.25 8.89 2ogjC1 ILE 89 HA 0.16 0.18 0.83 -0.75 4.18 4.59 2ogjC1 ILE 89 HB 0.05 -0.02 0.05 -0.04 1.89 1.93 2ogjC1 ILE 89 HG12 0.14 0.13 0.15 -0.04 1.49 1.87 2ogjC1 ILE 89 HG13 0.10 0.02 -0.20 -0.04 1.21 1.09 2ogjC1 ILE 89 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 2ogjC1 ILE 89 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.65 2ogjC1 ARG 90 H -0.02 0.12 0.12 -0.55 8.46 8.13 2ogjC1 ARG 90 HA -0.09 0.14 0.45 -0.75 4.34 4.08 2ogjC1 ARG 90 HB2 -0.11 -0.01 0.07 -0.04 1.90 1.81 2ogjC1 ARG 90 HB3 -0.14 -0.00 0.06 -0.04 1.80 1.68 2ogjC1 ARG 90 HG2 -0.86 0.07 0.03 -0.04 1.67 0.86 2ogjC1 ARG 90 HG3 -0.68 -0.03 0.05 -0.04 1.67 0.97 2ogjC1 ARG 90 HD2 -0.13 -0.00 0.01 -0.04 3.22 3.05 2ogjC1 ARG 90 HD3 -0.17 0.03 -0.00 -0.04 3.22 3.04 2ogjC1 PRO 91 HA 0.04 0.09 0.50 -0.51 4.44 4.56 2ogjC1 PRO 91 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 2ogjC1 PRO 91 HB3 0.01 0.06 0.15 -0.04 2.02 2.19 2ogjC1 PRO 91 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 2ogjC1 PRO 91 HG3 -0.02 0.19 0.12 -0.04 2.03 2.27 2ogjC1 PRO 91 HD2 -0.05 0.04 0.24 -0.04 3.68 3.88 2ogjC1 PRO 91 HD3 0.06 0.20 0.25 -0.04 3.65 4.11 2ogjC1 SER 92 H -0.02 0.02 -0.59 -0.55 8.46 7.32 2ogjC1 SER 92 HA 0.01 0.22 0.87 -0.75 4.49 4.83 2ogjC1 SER 92 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2ogjC1 SER 92 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 2ogjC1 GLU 93 H 0.01 0.38 -0.23 -0.55 8.60 8.21 2ogjC1 GLU 93 HA 0.02 0.22 0.79 -0.75 4.29 4.56 2ogjC1 GLU 93 HB2 -0.00 0.07 -0.00 -0.04 2.09 2.12 2ogjC1 GLU 93 HB3 -0.02 0.03 0.11 -0.04 1.99 2.06 2ogjC1 GLU 93 HG2 0.01 0.08 -0.05 -0.04 2.34 2.34 2ogjC1 GLU 93 HG3 -0.02 -0.14 -0.18 -0.04 2.34 1.95 2ogjC1 CYS 94 H 0.02 0.31 -0.17 -0.55 8.50 8.11 2ogjC1 CYS 94 HA 0.03 0.07 0.48 -0.75 4.58 4.41 2ogjC1 CYS 94 HB2 0.02 -0.04 0.01 -0.04 2.97 2.92 2ogjC1 CYS 94 HB3 -0.00 0.10 -0.13 -0.04 2.97 2.90 2ogjC1 GLY 95 H 0.06 0.14 0.00 -0.55 8.43 8.08 2ogjC1 GLY 95 HA2 0.05 0.14 0.27 -0.51 4.01 3.96 2ogjC1 GLY 95 HA3 0.03 0.33 1.08 -0.51 4.01 4.94 2ogjC1 ALA 96 H 0.02 0.26 0.16 -0.55 8.40 8.29 2ogjC1 ALA 96 HA -0.00 0.05 0.19 -0.75 4.34 3.82 2ogjC1 ALA 96 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2ogjC1 GLU 97 H 0.01 0.17 -0.28 -0.55 8.60 7.95 2ogjC1 GLU 97 HA -0.01 0.10 0.09 -0.75 4.29 3.71 2ogjC1 GLU 97 HB2 0.02 0.04 -0.13 -0.04 2.09 1.98 2ogjC1 GLU 97 HB3 0.00 0.12 0.05 -0.04 1.99 2.12 2ogjC1 GLU 97 HG2 0.00 -0.00 -0.11 -0.04 2.34 2.19 2ogjC1 GLU 97 HG3 0.01 -0.10 -0.04 -0.04 2.34 2.16 2ogjC1 ARG 98 H 0.02 0.67 -0.73 -0.55 8.46 7.86 2ogjC1 ARG 98 HA 0.06 0.16 0.65 -0.75 4.34 4.45 2ogjC1 ARG 98 HB2 0.08 -0.20 -0.01 -0.04 1.90 1.72 2ogjC1 ARG 98 HB3 0.11 -0.10 0.07 -0.04 1.80 1.83 2ogjC1 ARG 98 HG2 0.05 -0.07 -0.65 -0.04 1.67 0.95 2ogjC1 ARG 98 HG3 0.05 -0.04 -0.29 -0.04 1.67 1.35 2ogjC1 ARG 98 HD2 0.10 0.01 -0.11 -0.04 3.22 3.18 2ogjC1 ARG 98 HD3 0.10 -0.05 -0.07 -0.04 3.22 3.16 2ogjC1 GLY 99 H -0.03 0.58 -0.05 -0.55 8.43 8.38 2ogjC1 GLY 99 HA2 -0.19 0.09 0.21 -0.51 4.01 3.61 2ogjC1 GLY 99 HA3 -0.37 0.05 0.44 -0.51 4.01 3.61 2ogjC1 VAL 100 H 0.03 0.40 -0.55 -0.55 8.24 7.58 2ogjC1 VAL 100 HA 0.15 0.27 0.79 -0.75 4.13 4.58 2ogjC1 VAL 100 HB 0.08 -0.22 0.00 -0.04 2.12 1.94 2ogjC1 VAL 100 HG13 0.09 0.01 -0.35 -0.04 0.97 0.67 2ogjC1 VAL 100 HG23 0.24 0.03 -0.32 -0.04 0.95 0.86 2ogjC1 THR 101 H 0.03 0.39 -0.06 -0.55 8.28 8.10 2ogjC1 THR 101 HA 0.01 0.04 0.74 -0.75 4.39 4.43 2ogjC1 THR 101 HB -0.01 0.03 0.13 -0.04 4.32 4.43 2ogjC1 THR 101 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2ogjC1 THR 102 H 0.05 0.26 -0.17 -0.55 8.28 7.86 2ogjC1 THR 102 HA 0.02 0.27 0.96 -0.75 4.39 4.88 2ogjC1 THR 102 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 2ogjC1 THR 102 HG23 0.01 0.02 -0.17 -0.04 1.22 1.03 2ogjC1 LEU 103 H 0.03 0.33 -0.03 -0.55 8.37 8.16 2ogjC1 LEU 103 HA 0.04 0.08 0.87 -0.75 4.35 4.60 2ogjC1 LEU 103 HB2 0.05 0.04 -0.02 -0.04 1.64 1.67 2ogjC1 LEU 103 HB3 0.07 -0.07 -0.11 -0.04 1.64 1.48 2ogjC1 LEU 103 HG 0.04 -0.04 -0.23 -0.04 1.64 1.37 2ogjC1 LEU 103 HD13 0.04 0.06 -0.01 -0.04 0.93 0.97 2ogjC1 LEU 103 HD23 0.05 -0.03 -0.22 -0.04 0.89 0.65 2ogjC1 VAL 104 H 0.05 0.31 0.08 -0.55 8.24 8.14 2ogjC1 VAL 104 HA 0.06 0.35 0.89 -0.75 4.13 4.68 2ogjC1 VAL 104 HB 0.08 -0.03 0.05 -0.04 2.12 2.17 2ogjC1 VAL 104 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 2ogjC1 VAL 104 HG23 0.01 0.02 -0.39 -0.04 0.95 0.54 2ogjC1 ASP 105 H 0.11 0.53 0.20 -0.55 8.40 8.70 2ogjC1 ASP 105 HA 0.00 0.34 0.62 -0.75 4.63 4.84 2ogjC1 ASP 105 HB2 0.20 0.02 0.05 -0.04 2.71 2.94 2ogjC1 ASP 105 HB3 -0.16 0.08 0.20 -0.04 2.70 2.78 2ogjC1 ALA 106 H -0.25 0.52 0.27 -0.55 8.40 8.40 2ogjC1 ALA 106 HA 0.01 0.21 0.67 -0.75 4.34 4.47 2ogjC1 ALA 106 HB3 -0.56 0.01 0.06 -0.04 1.41 0.88 2ogjC1 GLY 107 H 0.04 0.47 -0.04 -0.55 8.43 8.36 2ogjC1 GLY 107 HA2 0.04 0.24 0.25 -0.51 4.01 4.03 2ogjC1 GLY 107 HA3 0.02 0.08 0.36 -0.51 4.01 3.96 2ogjC1 SER 108 H 0.10 0.09 -0.22 -0.55 8.46 7.90 2ogjC1 SER 108 HA 0.15 0.01 0.38 -0.75 4.49 4.27 2ogjC1 SER 108 HB2 0.19 0.03 0.02 -0.04 3.95 4.15 2ogjC1 SER 108 HB3 0.36 0.01 -0.01 -0.04 3.93 4.25 2ogjC1 ALA 109 H 0.02 0.10 -0.22 -0.55 8.40 7.75 2ogjC1 ALA 109 HA 0.31 0.20 0.91 -0.75 4.34 5.01 2ogjC1 ALA 109 HB3 0.06 0.03 -0.10 -0.04 1.41 1.36 2ogjC1 GLY 110 H 0.19 0.14 0.04 -0.55 8.43 8.25 2ogjC1 GLY 110 HA2 0.09 0.18 0.83 -0.51 4.01 4.59 2ogjC1 GLY 110 HA3 0.10 0.32 0.35 -0.51 4.01 4.26 2ogjC1 GLU 111 H 0.09 0.22 0.06 -0.55 8.60 8.43 2ogjC1 GLU 111 HA 0.15 0.09 0.38 -0.75 4.29 4.16 2ogjC1 GLU 111 HB2 0.08 0.05 -0.03 -0.04 2.09 2.15 2ogjC1 GLU 111 HB3 0.06 0.10 -0.02 -0.04 1.99 2.09 2ogjC1 GLU 111 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.27 2ogjC1 GLU 111 HG3 0.07 -0.03 0.11 -0.04 2.34 2.44 2ogjC1 ALA 112 H 0.12 0.18 -0.19 -0.55 8.40 7.96 2ogjC1 ALA 112 HA 0.14 0.04 0.27 -0.75 4.34 4.05 2ogjC1 ALA 112 HB3 0.11 0.02 -0.06 -0.04 1.41 1.44 2ogjC1 ASN 113 H 0.24 0.24 -0.38 -0.55 8.53 8.08 2ogjC1 ASN 113 HA 0.13 0.16 0.74 -0.75 4.76 5.04 2ogjC1 ASN 113 HB2 0.28 -0.04 0.17 -0.04 2.88 3.24 2ogjC1 ASN 113 HB3 0.18 0.09 -0.20 -0.04 2.79 2.82 2ogjC1 ASN 113 HD21 0.07 0.06 -0.06 -0.04 7.03 7.06 2ogjC1 ASN 113 HD22 0.17 0.02 0.01 -0.04 7.74 7.90 2ogjC1 PHE 114 H 0.34 0.40 -0.02 -0.55 8.34 8.50 2ogjC1 PHE 114 HA -0.01 0.04 0.44 -0.75 4.62 4.33 2ogjC1 PHE 114 HB2 0.05 0.11 -0.06 -0.04 3.15 3.21 2ogjC1 PHE 114 HB3 0.09 0.03 0.04 -0.04 3.06 3.18 2ogjC1 PHE 114 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.00 2ogjC1 PHE 114 HE2 -0.04 0.04 -0.12 -0.04 7.38 7.23 2ogjC1 PHE 114 HZ 0.03 0.10 -0.12 -0.04 7.32 7.29 2ogjC1 HIS 115 H 0.43 0.18 -0.13 -0.55 8.41 8.34 2ogjC1 HIS 115 HA -0.10 0.12 0.34 -0.75 4.63 4.24 2ogjC1 HIS 115 HB2 -0.04 0.04 0.01 -0.04 3.26 3.24 2ogjC1 HIS 115 HB3 0.05 0.06 0.07 -0.04 3.20 3.35 2ogjC1 HIS 115 HD2 -0.00 0.02 -0.10 -0.04 6.97 6.84 2ogjC1 HIS 115 HE1 0.10 0.32 0.14 -0.04 7.75 8.27 2ogjC1 GLY 116 H -0.73 0.10 -0.42 -0.55 8.43 6.84 2ogjC1 GLY 116 HA2 -0.30 0.04 0.36 -0.51 4.01 3.61 2ogjC1 GLY 116 HA3 0.05 0.08 0.25 -0.51 4.01 3.88 2ogjC1 PHE 117 H -0.61 0.32 -0.24 -0.55 8.34 7.26 2ogjC1 PHE 117 HA -1.82 0.02 0.42 -0.75 4.62 2.49 2ogjC1 PHE 117 HB2 -1.63 -0.05 0.09 -0.04 3.15 1.52 2ogjC1 PHE 117 HB3 -1.25 0.20 0.17 -0.04 3.06 2.14 2ogjC1 PHE 117 HD2 -1.00 0.02 -0.11 -0.04 7.28 6.15 2ogjC1 PHE 117 HE2 -0.04 0.02 -0.36 -0.04 7.38 6.96 2ogjC1 PHE 117 HZ -0.04 0.02 -0.12 -0.04 7.32 7.13 2ogjC1 ARG 118 H -0.77 0.61 -0.10 -0.55 8.46 7.65 2ogjC1 ARG 118 HA -0.66 0.01 0.42 -0.75 4.34 3.36 2ogjC1 ARG 118 HB2 -0.65 -0.00 0.08 -0.04 1.90 1.28 2ogjC1 ARG 118 HB3 -0.33 0.13 0.20 -0.04 1.80 1.76 2ogjC1 ARG 118 HG2 -0.32 -0.02 -0.15 -0.04 1.67 1.14 2ogjC1 ARG 118 HG3 -0.71 0.03 0.04 -0.04 1.67 0.99 2ogjC1 ARG 118 HD2 0.05 0.04 -0.01 -0.04 3.22 3.26 2ogjC1 ARG 118 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.23 2ogjC1 GLU 119 H -0.41 0.45 -0.04 -0.55 8.60 8.06 2ogjC1 GLU 119 HA -0.24 0.14 0.74 -0.75 4.29 4.17 2ogjC1 GLU 119 HB2 -0.22 -0.01 0.08 -0.04 2.09 1.90 2ogjC1 GLU 119 HB3 -0.26 0.00 0.08 -0.04 1.99 1.77 2ogjC1 GLU 119 HG2 -0.75 0.01 0.00 -0.04 2.34 1.55 2ogjC1 GLU 119 HG3 -0.68 0.06 -0.48 -0.04 2.34 1.20 2ogjC1 TYR 120 H -0.36 0.41 -0.09 -0.55 8.29 7.70 2ogjC1 TYR 120 HA -0.08 0.12 0.74 -0.75 4.56 4.58 2ogjC1 TYR 120 HB2 -0.17 0.15 0.14 -0.04 3.06 3.13 2ogjC1 TYR 120 HB3 0.06 -0.04 0.04 -0.04 2.98 3.00 2ogjC1 TYR 120 HD2 0.14 0.04 0.01 -0.04 7.15 7.30 2ogjC1 TYR 120 HE2 0.08 -0.04 -0.02 -0.04 6.85 6.83 2ogjC1 ILE 121 H -0.47 0.35 -0.10 -0.55 8.25 7.48 2ogjC1 ILE 121 HA -0.18 0.20 1.08 -0.75 4.18 4.53 2ogjC1 ILE 121 HB -1.40 0.07 0.19 -0.04 1.89 0.72 2ogjC1 ILE 121 HG12 -0.36 -0.07 -0.07 -0.04 1.49 0.95 2ogjC1 ILE 121 HG13 -0.19 -0.11 0.14 -0.04 1.21 1.00 2ogjC1 ILE 121 HG23 -0.30 -0.02 -0.08 -0.04 0.93 0.49 2ogjC1 ILE 121 HD13 0.14 0.07 -0.02 -0.04 0.88 1.03 2ogjC1 ILE 122 H -0.73 0.29 0.18 -0.55 8.25 7.45 2ogjC1 ILE 122 HA -0.25 0.01 0.42 -0.75 4.18 3.60 2ogjC1 ILE 122 HB -0.42 0.11 0.33 -0.04 1.89 1.87 2ogjC1 ILE 122 HG12 -0.23 0.02 -0.04 -0.04 1.49 1.20 2ogjC1 ILE 122 HG13 -0.92 -0.06 -0.03 -0.04 1.21 0.15 2ogjC1 ILE 122 HG23 -0.09 0.02 -0.03 -0.04 0.93 0.79 2ogjC1 ILE 122 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.72 2ogjC1 GLU 123 H -0.23 0.48 0.14 -0.55 8.60 8.44 2ogjC1 GLU 123 HA -0.06 0.08 0.43 -0.75 4.29 3.98 2ogjC1 GLU 123 HB2 -0.12 0.06 0.13 -0.04 2.09 2.13 2ogjC1 GLU 123 HB3 -0.06 -0.07 0.04 -0.04 1.99 1.87 2ogjC1 GLU 123 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 2ogjC1 GLU 123 HG3 -0.19 0.29 0.13 -0.04 2.34 2.53 2ogjC1 PRO 124 HA -0.03 0.07 0.55 -0.51 4.44 4.52 2ogjC1 PRO 124 HB2 -0.02 -0.07 0.05 -0.04 2.28 2.20 2ogjC1 PRO 124 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.96 2ogjC1 PRO 124 HG2 -0.07 0.12 -0.28 -0.04 2.03 1.76 2ogjC1 PRO 124 HG3 -0.03 0.09 -0.19 -0.04 2.03 1.87 2ogjC1 PRO 124 HD2 -0.17 -0.08 -0.76 -0.04 3.68 2.63 2ogjC1 PRO 124 HD3 -0.11 0.21 -0.07 -0.04 3.65 3.64 2ogjC1 SER 125 H -0.08 0.36 -0.54 -0.55 8.46 7.65 2ogjC1 SER 125 HA -0.03 -0.04 0.72 -0.75 4.49 4.39 2ogjC1 SER 125 HB2 -0.08 0.13 0.13 -0.04 3.95 4.09 2ogjC1 SER 125 HB3 -0.07 0.21 0.13 -0.04 3.93 4.16 2ogjC1 ARG 126 H -0.01 -0.04 0.18 -0.55 8.46 8.04 2ogjC1 ARG 126 HA -0.01 0.19 0.59 -0.75 4.34 4.35 2ogjC1 ARG 126 HB2 -0.00 -0.15 0.15 -0.04 1.90 1.86 2ogjC1 ARG 126 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 2ogjC1 ARG 126 HG2 -0.00 0.09 0.02 -0.04 1.67 1.73 2ogjC1 ARG 126 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.69 2ogjC1 ARG 126 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 2ogjC1 ARG 126 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2ogjC1 GLU 127 H -0.01 -0.10 0.05 -0.55 8.60 8.00 2ogjC1 GLU 127 HA 0.00 0.11 0.46 -0.75 4.29 4.11 2ogjC1 GLU 127 HB2 0.01 -0.02 -0.10 -0.04 2.09 1.93 2ogjC1 GLU 127 HB3 0.01 0.04 -0.22 -0.04 1.99 1.78 2ogjC1 GLU 127 HG2 0.02 0.07 0.17 -0.04 2.34 2.55 2ogjC1 GLU 127 HG3 0.01 0.00 0.14 -0.04 2.34 2.44 2ogjC1 ARG 128 H 0.00 0.73 0.35 -0.55 8.46 8.99 2ogjC1 ARG 128 HA 0.00 0.16 0.67 -0.75 4.34 4.42 2ogjC1 ARG 128 HB2 -0.01 0.04 0.22 -0.04 1.90 2.11 2ogjC1 ARG 128 HB3 0.00 -0.09 0.21 -0.04 1.80 1.89 2ogjC1 ARG 128 HG2 0.01 0.06 -0.04 -0.04 1.67 1.66 2ogjC1 ARG 128 HG3 -0.00 0.02 0.05 -0.04 1.67 1.69 2ogjC1 ARG 128 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 2ogjC1 ARG 128 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2ogjC1 ILE 129 H 0.01 0.32 0.14 -0.55 8.25 8.16 2ogjC1 ILE 129 HA 0.04 0.29 1.05 -0.75 4.18 4.81 2ogjC1 ILE 129 HB -0.06 0.02 0.16 -0.04 1.89 1.97 2ogjC1 ILE 129 HG12 0.01 -0.11 -0.17 -0.04 1.49 1.18 2ogjC1 ILE 129 HG13 -0.02 0.18 -0.25 -0.04 1.21 1.08 2ogjC1 ILE 129 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.73 2ogjC1 ILE 129 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 2ogjC1 LYS 130 H 0.06 0.57 0.36 -0.55 8.42 8.86 2ogjC1 LYS 130 HA 0.12 0.29 0.87 -0.75 4.32 4.85 2ogjC1 LYS 130 HB2 -0.02 -0.06 0.00 -0.04 1.87 1.75 2ogjC1 LYS 130 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.79 2ogjC1 LYS 130 HG2 0.02 -0.09 -0.34 -0.04 1.46 1.01 2ogjC1 LYS 130 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.31 2ogjC1 LYS 130 HD2 -0.02 0.04 -0.13 -0.04 1.69 1.55 2ogjC1 LYS 130 HD3 0.07 0.05 0.11 -0.04 1.68 1.87 2ogjC1 LYS 130 HE2 0.01 -0.09 -0.05 -0.04 2.99 2.81 2ogjC1 LYS 130 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2ogjC1 ALA 131 H -0.01 0.49 0.31 -0.55 8.40 8.63 2ogjC1 ALA 131 HA -0.01 0.06 0.62 -0.75 4.34 4.25 2ogjC1 ALA 131 HB3 0.12 0.01 -0.13 -0.04 1.41 1.37 2ogjC1 PHE 132 H 0.12 0.60 0.30 -0.55 8.34 8.80 2ogjC1 PHE 132 HA -0.05 0.14 0.72 -0.75 4.62 4.68 2ogjC1 PHE 132 HB2 -0.10 -0.11 0.14 -0.04 3.15 3.05 2ogjC1 PHE 132 HB3 -0.08 -0.01 -0.23 -0.04 3.06 2.70 2ogjC1 PHE 132 HD2 -0.09 -0.09 -0.23 -0.04 7.28 6.83 2ogjC1 PHE 132 HE2 -0.06 0.07 -0.13 -0.04 7.38 7.22 2ogjC1 PHE 132 HZ -0.05 0.04 -0.17 -0.04 7.32 7.10 2ogjC1 LEU 133 H 0.05 0.88 0.38 -0.55 8.37 9.13 2ogjC1 LEU 133 HA 0.02 0.10 0.70 -0.75 4.35 4.42 2ogjC1 LEU 133 HB2 -0.11 0.02 0.02 -0.04 1.64 1.53 2ogjC1 LEU 133 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 2ogjC1 LEU 133 HG 0.02 0.08 -0.14 -0.04 1.64 1.56 2ogjC1 LEU 133 HD13 -0.03 0.02 -0.33 -0.04 0.93 0.55 2ogjC1 LEU 133 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 2ogjC1 ASN 134 H 0.05 0.60 0.32 -0.55 8.53 8.95 2ogjC1 ASN 134 HA -0.00 0.08 0.51 -0.75 4.76 4.59 2ogjC1 ASN 134 HB2 0.04 0.20 -0.02 -0.04 2.88 3.06 2ogjC1 ASN 134 HB3 0.04 0.06 -0.02 -0.04 2.79 2.83 2ogjC1 ASN 134 HD21 -0.02 -0.12 -0.04 -0.04 7.03 6.80 2ogjC1 ASN 134 HD22 0.02 0.75 0.10 -0.04 7.74 8.57 2ogjC1 LEU 135 H -0.02 0.21 0.19 -0.55 8.37 8.20 2ogjC1 LEU 135 HA -0.00 0.09 0.37 -0.75 4.35 4.05 2ogjC1 LEU 135 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 2ogjC1 LEU 135 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2ogjC1 LEU 135 HG 0.01 -0.08 -0.11 -0.04 1.64 1.41 2ogjC1 LEU 135 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2ogjC1 LEU 135 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.74 2ogjC1 GLY 136 H 0.01 -0.00 -0.42 -0.55 8.43 7.48 2ogjC1 GLY 136 HA2 0.05 0.26 0.65 -0.51 4.01 4.47 2ogjC1 GLY 136 HA3 0.04 -0.01 0.15 -0.51 4.01 3.68 2ogjC1 SER 137 H 0.05 0.69 0.35 -0.55 8.46 9.01 2ogjC1 SER 137 HA 0.07 -0.16 0.40 -0.75 4.49 4.04 2ogjC1 SER 137 HB2 0.05 -0.04 0.24 -0.04 3.95 4.15 2ogjC1 SER 137 HB3 0.06 -0.05 0.08 -0.04 3.93 3.97 2ogjC1 ILE 138 H 0.04 0.17 0.01 -0.55 8.25 7.91 2ogjC1 ILE 138 HA 0.05 0.02 0.35 -0.75 4.18 3.85 2ogjC1 ILE 138 HB 0.00 -0.01 0.08 -0.04 1.89 1.93 2ogjC1 ILE 138 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 2ogjC1 ILE 138 HG13 0.01 0.25 -0.26 -0.04 1.21 1.17 2ogjC1 ILE 138 HG23 0.02 -0.00 0.06 -0.04 0.93 0.96 2ogjC1 ILE 138 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 2ogjC1 GLY 139 H 0.04 0.26 -0.44 -0.55 8.43 7.74 2ogjC1 GLY 139 HA2 0.04 0.08 0.17 -0.51 4.01 3.79 2ogjC1 GLY 139 HA3 0.07 0.12 0.34 -0.51 4.01 4.03 2ogjC1 LEU 140 H 0.03 0.54 0.20 -0.55 8.37 8.60 2ogjC1 LEU 140 HA -0.05 0.13 0.67 -0.75 4.35 4.34 2ogjC1 LEU 140 HB2 -0.06 -0.02 0.17 -0.04 1.64 1.68 2ogjC1 LEU 140 HB3 -0.12 -0.13 0.13 -0.04 1.64 1.48 2ogjC1 LEU 140 HG 0.00 0.24 -0.05 -0.04 1.64 1.80 2ogjC1 LEU 140 HD13 -0.13 -0.00 -0.17 -0.04 0.93 0.59 2ogjC1 LEU 140 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.62 2ogjC1 VAL 141 H -0.06 0.44 -0.52 -0.55 8.24 7.56 2ogjC1 VAL 141 HA -0.20 0.05 0.51 -0.75 4.13 3.74 2ogjC1 VAL 141 HB -0.12 -0.00 0.07 -0.04 2.12 2.02 2ogjC1 VAL 141 HG13 -0.13 0.13 0.13 -0.04 0.97 1.06 2ogjC1 VAL 141 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.84 2ogjC1 ALA 142 H -0.07 0.21 -0.39 -0.55 8.40 7.60 2ogjC1 ALA 142 HA -0.08 0.16 0.72 -0.75 4.34 4.39 2ogjC1 ALA 142 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2ogjC1 CYS 143 H -0.11 0.23 -0.18 -0.55 8.50 7.90 2ogjC1 CYS 143 HA -0.08 -0.02 0.24 -0.75 4.58 3.96 2ogjC1 CYS 143 HB2 -0.16 0.03 0.11 -0.04 2.97 2.91 2ogjC1 CYS 143 HB3 -0.16 0.03 0.03 -0.04 2.97 2.83 2ogjC1 ASN 144 H -0.05 0.11 -0.01 -0.55 8.53 8.03 2ogjC1 ASN 144 HA -0.02 0.02 0.28 -0.75 4.76 4.28 2ogjC1 ASN 144 HB2 -0.03 0.25 0.14 -0.04 2.88 3.20 2ogjC1 ASN 144 HB3 -0.01 0.00 0.01 -0.04 2.79 2.76 2ogjC1 ASN 144 HD21 -0.08 -0.03 -0.15 -0.04 7.03 6.72 2ogjC1 ASN 144 HD22 -0.06 0.10 -0.20 -0.04 7.74 7.54 2ogjC1 ARG 145 H -0.03 0.47 -0.90 -0.55 8.46 7.45 2ogjC1 ARG 145 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2ogjC1 ARG 145 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.81 2ogjC1 ARG 145 HB3 -0.02 -0.04 -0.05 -0.04 1.80 1.66 2ogjC1 ARG 145 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.60 2ogjC1 ARG 145 HG3 -0.02 0.10 -0.02 -0.04 1.67 1.69 2ogjC1 ARG 145 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2ogjC1 ARG 145 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2ogjC1 VAL 146 H -0.03 0.66 -0.11 -0.55 8.24 8.21 2ogjC1 VAL 146 HA -0.01 0.24 0.93 -0.75 4.13 4.54 2ogjC1 VAL 146 HB -0.02 -0.10 0.12 -0.04 2.12 2.08 2ogjC1 VAL 146 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 2ogjC1 VAL 146 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.75 2ogjC1 PRO 147 HA 0.00 -0.12 0.35 -0.51 4.44 4.16 2ogjC1 PRO 147 HB2 0.03 -0.07 -0.01 -0.04 2.28 2.19 2ogjC1 PRO 147 HB3 0.04 0.12 0.16 -0.04 2.02 2.31 2ogjC1 PRO 147 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 2ogjC1 PRO 147 HG3 0.02 0.23 0.11 -0.04 2.03 2.35 2ogjC1 PRO 147 HD2 0.01 0.01 0.12 -0.04 3.68 3.78 2ogjC1 PRO 147 HD3 0.00 0.48 -0.23 -0.04 3.65 3.87 2ogjC1 GLU 148 H 0.01 0.07 0.12 -0.55 8.60 8.25 2ogjC1 GLU 148 HA 0.02 0.17 0.61 -0.75 4.29 4.34 2ogjC1 GLU 148 HB2 0.01 -0.05 -0.09 -0.04 2.09 1.93 2ogjC1 GLU 148 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 2ogjC1 GLU 148 HG2 -0.01 0.00 -0.28 -0.04 2.34 2.01 2ogjC1 GLU 148 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.34 2ogjC1 LEU 149 H 0.07 0.15 -0.16 -0.55 8.37 7.88 2ogjC1 LEU 149 HA 0.18 0.16 0.84 -0.75 4.35 4.78 2ogjC1 LEU 149 HB2 0.10 0.02 -0.02 -0.04 1.64 1.70 2ogjC1 LEU 149 HB3 0.23 0.04 -0.00 -0.04 1.64 1.87 2ogjC1 LEU 149 HG 0.03 -0.11 -0.25 -0.04 1.64 1.27 2ogjC1 LEU 149 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.70 2ogjC1 LEU 149 HD23 0.10 0.04 -0.23 -0.04 0.89 0.75 2ogjC1 ARG 150 H 0.09 0.16 -0.27 -0.55 8.46 7.89 2ogjC1 ARG 150 HA 0.08 0.22 0.53 -0.75 4.34 4.41 2ogjC1 ARG 150 HB2 -0.03 -0.10 0.03 -0.04 1.90 1.76 2ogjC1 ARG 150 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 2ogjC1 ARG 150 HG2 0.02 0.05 -0.07 -0.04 1.67 1.63 2ogjC1 ARG 150 HG3 0.03 0.06 -0.22 -0.04 1.67 1.50 2ogjC1 ARG 150 HD2 0.00 0.13 -0.04 -0.04 3.22 3.28 2ogjC1 ARG 150 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.06 2ogjC1 ASP 151 H -0.04 0.15 0.07 -0.55 8.40 8.03 2ogjC1 ASP 151 HA -1.12 0.23 0.66 -0.75 4.63 3.65 2ogjC1 ASP 151 HB2 -0.34 -0.07 0.12 -0.04 2.71 2.38 2ogjC1 ASP 151 HB3 -0.33 0.17 -0.17 -0.04 2.70 2.32 2ogjC1 ILE 152 H -0.45 0.22 0.13 -0.55 8.25 7.60 2ogjC1 ILE 152 HA 0.28 0.11 0.36 -0.75 4.18 4.18 2ogjC1 ILE 152 HB 0.03 0.03 0.12 -0.04 1.89 2.03 2ogjC1 ILE 152 HG12 0.09 0.03 0.02 -0.04 1.49 1.59 2ogjC1 ILE 152 HG13 0.07 0.04 0.01 -0.04 1.21 1.29 2ogjC1 ILE 152 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.80 2ogjC1 ILE 152 HD13 0.24 -0.00 0.07 -0.04 0.88 1.14 2ogjC1 LYS 153 H -0.08 0.03 -0.35 -0.55 8.42 7.46 2ogjC1 LYS 153 HA 0.00 0.12 0.37 -0.75 4.32 4.06 2ogjC1 LYS 153 HB2 -0.04 -0.01 -0.03 -0.04 1.87 1.74 2ogjC1 LYS 153 HB3 -0.01 0.05 0.08 -0.04 1.79 1.86 2ogjC1 LYS 153 HG2 -0.06 -0.11 0.02 -0.04 1.46 1.28 2ogjC1 LYS 153 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 2ogjC1 LYS 153 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 2ogjC1 LYS 153 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 2ogjC1 LYS 153 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2ogjC1 LYS 153 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2ogjC1 ASP 154 H 0.05 0.45 -0.50 -0.55 8.40 7.85 2ogjC1 ASP 154 HA 0.04 0.08 0.67 -0.75 4.63 4.67 2ogjC1 ASP 154 HB2 0.12 0.13 0.17 -0.04 2.71 3.09 2ogjC1 ASP 154 HB3 0.08 0.07 0.24 -0.04 2.70 3.05 2ogjC1 ILE 155 H 0.09 0.46 -0.07 -0.55 8.25 8.18 2ogjC1 ILE 155 HA 0.06 0.28 1.02 -0.75 4.18 4.79 2ogjC1 ILE 155 HB 0.10 0.01 0.14 -0.04 1.89 2.10 2ogjC1 ILE 155 HG12 0.07 0.16 -0.17 -0.04 1.49 1.52 2ogjC1 ILE 155 HG13 0.18 -0.09 -0.11 -0.04 1.21 1.14 2ogjC1 ILE 155 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.83 2ogjC1 ILE 155 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 2ogjC1 ASP 156 H 0.04 0.28 0.07 -0.55 8.40 8.24 2ogjC1 ASP 156 HA 0.03 0.21 0.89 -0.75 4.63 5.00 2ogjC1 ASP 156 HB2 0.04 0.13 -0.06 -0.04 2.71 2.77 2ogjC1 ASP 156 HB3 0.04 -0.06 0.21 -0.04 2.70 2.85 2ogjC1 LEU 157 H 0.03 0.28 -0.01 -0.55 8.37 8.12 2ogjC1 LEU 157 HA 0.01 0.13 0.39 -0.75 4.35 4.13 2ogjC1 LEU 157 HB2 0.01 0.05 0.10 -0.04 1.64 1.77 2ogjC1 LEU 157 HB3 0.01 -0.06 0.12 -0.04 1.64 1.68 2ogjC1 LEU 157 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 2ogjC1 LEU 157 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 2ogjC1 LEU 157 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2ogjC1 ASP 158 H 0.02 0.09 -0.13 -0.55 8.40 7.83 2ogjC1 ASP 158 HA 0.01 0.15 0.45 -0.75 4.63 4.49 2ogjC1 ASP 158 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 2ogjC1 ASP 158 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2ogjC1 ARG 159 H 0.02 0.09 -0.22 -0.55 8.46 7.81 2ogjC1 ARG 159 HA 0.03 0.11 0.57 -0.75 4.34 4.29 2ogjC1 ARG 159 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 2ogjC1 ARG 159 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 2ogjC1 ARG 159 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.59 2ogjC1 ARG 159 HG3 0.03 -0.04 0.03 -0.04 1.67 1.65 2ogjC1 ARG 159 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2ogjC1 ARG 159 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 2ogjC1 ILE 160 H 0.02 0.52 -0.11 -0.55 8.25 8.14 2ogjC1 ILE 160 HA 0.03 0.01 0.45 -0.75 4.18 3.91 2ogjC1 ILE 160 HB 0.01 0.07 0.14 -0.04 1.89 2.07 2ogjC1 ILE 160 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 2ogjC1 ILE 160 HG13 0.03 0.03 0.03 -0.04 1.21 1.25 2ogjC1 ILE 160 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.70 2ogjC1 ILE 160 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 2ogjC1 LEU 161 H 0.02 0.52 -0.09 -0.55 8.37 8.27 2ogjC1 LEU 161 HA 0.04 0.11 0.40 -0.75 4.35 4.15 2ogjC1 LEU 161 HB2 0.02 0.02 0.22 -0.04 1.64 1.86 2ogjC1 LEU 161 HB3 0.03 -0.01 0.01 -0.04 1.64 1.62 2ogjC1 LEU 161 HG -0.00 -0.00 0.06 -0.04 1.64 1.65 2ogjC1 LEU 161 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.81 2ogjC1 LEU 161 HD23 0.00 0.03 0.05 -0.04 0.89 0.93 2ogjC1 GLU 162 H 0.03 0.52 -0.09 -0.55 8.60 8.51 2ogjC1 GLU 162 HA 0.02 0.01 0.35 -0.75 4.29 3.92 2ogjC1 GLU 162 HB2 0.03 -0.03 0.22 -0.04 2.09 2.27 2ogjC1 GLU 162 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.89 2ogjC1 GLU 162 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 2ogjC1 GLU 162 HG3 0.02 0.13 0.10 -0.04 2.34 2.54 2ogjC1 CYS 163 H 0.04 0.59 -0.28 -0.55 8.50 8.30 2ogjC1 CYS 163 HA 0.03 -0.03 0.37 -0.75 4.58 4.20 2ogjC1 CYS 163 HB2 0.05 0.05 0.18 -0.04 2.97 3.21 2ogjC1 CYS 163 HB3 0.02 0.12 0.13 -0.04 2.97 3.20 2ogjC1 TYR 164 H 0.11 0.59 -0.14 -0.55 8.29 8.30 2ogjC1 TYR 164 HA -0.12 -0.00 0.34 -0.75 4.56 4.02 2ogjC1 TYR 164 HB2 -0.06 0.03 0.09 -0.04 3.06 3.07 2ogjC1 TYR 164 HB3 -0.04 0.02 0.17 -0.04 2.98 3.08 2ogjC1 TYR 164 HD2 -0.08 -0.08 -0.07 -0.04 7.15 6.88 2ogjC1 TYR 164 HE2 -0.07 0.14 -0.06 -0.04 6.85 6.82 2ogjC1 ALA 165 H 0.09 0.59 0.03 -0.55 8.40 8.57 2ogjC1 ALA 165 HA -0.05 0.01 0.35 -0.75 4.34 3.89 2ogjC1 ALA 165 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2ogjC1 GLU 166 H -0.04 0.35 -0.60 -0.55 8.60 7.77 2ogjC1 GLU 166 HA -0.03 0.01 0.48 -0.75 4.29 3.99 2ogjC1 GLU 166 HB2 0.01 0.19 0.12 -0.04 2.09 2.36 2ogjC1 GLU 166 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.92 2ogjC1 GLU 166 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 2ogjC1 GLU 166 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 2ogjC1 ASN 167 H -0.16 0.69 0.07 -0.55 8.53 8.57 2ogjC1 ASN 167 HA 0.02 0.17 0.95 -0.75 4.76 5.15 2ogjC1 ASN 167 HB2 -0.24 0.03 0.10 -0.04 2.88 2.73 2ogjC1 ASN 167 HB3 0.25 -0.10 0.21 -0.04 2.79 3.11 2ogjC1 ASN 167 HD21 0.16 -0.12 -0.14 -0.04 7.03 6.90 2ogjC1 ASN 167 HD22 0.02 0.47 -0.06 -0.04 7.74 8.13 2ogjC1 SER 168 H -0.38 0.37 -0.01 -0.55 8.46 7.89 2ogjC1 SER 168 HA -1.12 0.07 0.38 -0.75 4.49 3.07 2ogjC1 SER 168 HB2 -0.40 0.05 0.05 -0.04 3.95 3.61 2ogjC1 SER 168 HB3 -0.86 -0.01 0.01 -0.04 3.93 3.03 2ogjC1 GLU 169 H -0.26 0.01 -0.58 -0.55 8.60 7.23 2ogjC1 GLU 169 HA -0.16 0.22 0.66 -0.75 4.29 4.26 2ogjC1 GLU 169 HB2 -0.20 0.02 0.13 -0.04 2.09 2.00 2ogjC1 GLU 169 HB3 -0.20 -0.06 0.01 -0.04 1.99 1.70 2ogjC1 GLU 169 HG2 -0.84 0.07 -0.29 -0.04 2.34 1.24 2ogjC1 GLU 169 HG3 -0.31 -0.04 -0.02 -0.04 2.34 1.93 2ogjC1 HIS 170 H -0.11 0.64 -0.10 -0.55 8.41 8.30 2ogjC1 HIS 170 HA 0.03 0.23 0.97 -0.75 4.63 5.10 2ogjC1 HIS 170 HB2 0.07 0.04 0.21 -0.04 3.26 3.55 2ogjC1 HIS 170 HB3 0.35 -0.10 0.00 -0.04 3.20 3.41 2ogjC1 HIS 170 HD2 0.11 -0.02 0.06 -0.04 6.97 7.07 2ogjC1 HIS 170 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 2ogjC1 ILE 171 H -0.07 0.40 0.19 -0.55 8.25 8.21 2ogjC1 ILE 171 HA -0.06 0.18 0.73 -0.75 4.18 4.27 2ogjC1 ILE 171 HB 0.01 0.02 0.05 -0.04 1.89 1.93 2ogjC1 ILE 171 HG12 -0.57 -0.03 -0.10 -0.04 1.49 0.75 2ogjC1 ILE 171 HG13 -0.65 -0.03 -0.02 -0.04 1.21 0.47 2ogjC1 ILE 171 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 2ogjC1 ILE 171 HD13 -0.60 -0.02 -0.15 -0.04 0.88 0.07 2ogjC1 VAL 172 H -0.20 0.51 0.36 -0.55 8.24 8.35 2ogjC1 VAL 172 HA -0.07 0.29 0.87 -0.75 4.13 4.46 2ogjC1 VAL 172 HB -0.32 0.07 0.10 -0.04 2.12 1.93 2ogjC1 VAL 172 HG13 -0.12 0.04 -0.07 -0.04 0.97 0.77 2ogjC1 VAL 172 HG23 -0.86 -0.03 -0.25 -0.04 0.95 -0.23 2ogjC1 GLY 173 H -0.13 0.11 0.20 -0.55 8.43 8.06 2ogjC1 GLY 173 HA2 -0.02 0.11 0.19 -0.51 4.01 3.78 2ogjC1 GLY 173 HA3 0.20 0.18 0.49 -0.51 4.01 4.38 2ogjC1 LEU 174 H 0.09 0.55 0.07 -0.55 8.37 8.53 2ogjC1 LEU 174 HA 0.05 0.39 0.79 -0.75 4.35 4.84 2ogjC1 LEU 174 HB2 -0.03 0.07 0.08 -0.04 1.64 1.71 2ogjC1 LEU 174 HB3 -0.03 -0.09 0.06 -0.04 1.64 1.54 2ogjC1 LEU 174 HG -0.08 0.04 -0.19 -0.04 1.64 1.37 2ogjC1 LEU 174 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2ogjC1 LEU 174 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2ogjC1 VAL 176 HA -0.10 -0.21 0.23 -0.75 4.13 3.29 2ogjC1 VAL 176 HB -0.12 0.08 0.09 -0.04 2.12 2.12 2ogjC1 VAL 176 HG13 -0.13 -0.03 -0.28 -0.04 0.97 0.48 2ogjC1 VAL 176 HG23 -0.10 0.01 -0.21 -0.04 0.95 0.61 2ogjC1 ARG 177 H -0.14 0.04 0.00 -0.55 8.46 7.81 2ogjC1 ARG 177 HA -0.42 0.22 0.82 -0.75 4.34 4.20 2ogjC1 ARG 177 HB2 -0.21 -0.07 0.13 -0.04 1.90 1.71 2ogjC1 ARG 177 HB3 -0.31 -0.10 0.14 -0.04 1.80 1.49 2ogjC1 ARG 177 HG2 -1.06 -0.04 -0.07 -0.04 1.67 0.47 2ogjC1 ARG 177 HG3 -0.72 0.13 -0.05 -0.04 1.67 0.98 2ogjC1 ARG 177 HD2 -0.14 0.05 -0.09 -0.04 3.22 3.00 2ogjC1 ARG 177 HD3 -0.16 0.04 -0.07 -0.04 3.22 2.99 2ogjC1 ALA 178 H -0.00 0.48 -0.16 -0.55 8.40 8.18 2ogjC1 ALA 178 HA -0.05 0.02 0.48 -0.75 4.34 4.04 2ogjC1 ALA 178 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2ogjC1 SER 179 H 0.03 0.38 0.30 -0.55 8.46 8.62 2ogjC1 SER 179 HA 0.02 0.30 0.57 -0.75 4.49 4.63 2ogjC1 SER 179 HB2 0.12 -0.07 -0.12 -0.04 3.95 3.84 2ogjC1 SER 179 HB3 -0.06 -0.14 0.04 -0.04 3.93 3.73 2ogjC1 HIS 180 H -0.01 0.31 0.10 -0.55 8.41 8.26 2ogjC1 HIS 180 HA 0.07 0.20 0.35 -0.75 4.63 4.49 2ogjC1 HIS 180 HB2 0.05 0.08 0.10 -0.04 3.26 3.45 2ogjC1 HIS 180 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 2ogjC1 HIS 180 HD2 0.03 0.04 -0.63 -0.04 6.97 6.36 2ogjC1 HIS 180 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2ogjC1 VAL 181 H -0.18 0.03 -0.29 -0.55 8.24 7.26 2ogjC1 VAL 181 HA 0.14 0.13 0.44 -0.75 4.13 4.08 2ogjC1 VAL 181 HB -0.03 -0.04 -0.01 -0.04 2.12 2.00 2ogjC1 VAL 181 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2ogjC1 VAL 181 HG23 -0.15 -0.01 0.01 -0.04 0.95 0.76 2ogjC1 ILE 182 H 0.05 0.19 -0.33 -0.55 8.25 7.61 2ogjC1 ILE 182 HA 0.04 0.18 0.94 -0.75 4.18 4.60 2ogjC1 ILE 182 HB 0.01 0.28 0.17 -0.04 1.89 2.30 2ogjC1 ILE 182 HG12 -0.09 -0.01 -0.02 -0.04 1.49 1.32 2ogjC1 ILE 182 HG13 -0.01 -0.02 -0.26 -0.04 1.21 0.88 2ogjC1 ILE 182 HG23 -0.00 -0.07 0.03 -0.04 0.93 0.85 2ogjC1 ILE 182 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 2ogjC1 THR 183 H 0.10 0.71 0.27 -0.55 8.28 8.81 2ogjC1 THR 183 HA 0.33 0.48 0.86 -0.75 4.39 5.31 2ogjC1 THR 183 HB 0.10 0.23 0.16 -0.04 4.32 4.76 2ogjC1 THR 183 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 2ogjC1 GLY 184 H 0.16 0.20 -0.41 -0.55 8.43 7.84 2ogjC1 GLY 184 HA2 0.13 0.17 0.36 -0.51 4.01 4.16 2ogjC1 GLY 184 HA3 0.11 -0.05 0.34 -0.51 4.01 3.90 2ogjC1 SER 185 H 0.11 0.10 0.23 -0.55 8.46 8.35 2ogjC1 SER 185 HA 0.10 0.19 0.81 -0.75 4.49 4.84 2ogjC1 SER 185 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 2ogjC1 SER 185 HB3 0.06 -0.02 0.12 -0.04 3.93 4.05 2ogjC1 TRP 186 H 0.51 0.47 0.05 -0.55 7.97 8.46 2ogjC1 TRP 186 HA 0.01 0.06 0.89 -0.75 4.62 4.82 2ogjC1 TRP 186 HB2 0.00 -0.10 0.05 -0.04 3.23 3.14 2ogjC1 TRP 186 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 2ogjC1 TRP 186 HD1 0.01 0.60 0.27 -0.04 7.22 8.06 2ogjC1 TRP 186 HE1 0.00 0.36 -0.12 -0.04 10.20 10.40 2ogjC1 TRP 186 HE3 -0.00 -0.01 -0.06 -0.04 7.59 7.48 2ogjC1 TRP 186 HZ2 -0.01 0.02 -0.44 -0.04 7.44 6.97 2ogjC1 TRP 186 HZ3 -0.00 0.01 -0.11 -0.04 7.13 6.99 2ogjC1 TRP 186 HH2 -0.00 -0.00 -0.26 -0.04 7.19 6.88 2ogjC1 GLY 187 H 0.09 0.15 0.03 -0.55 8.43 8.15 2ogjC1 GLY 187 HA2 -0.02 0.12 0.18 -0.51 4.01 3.78 2ogjC1 GLY 187 HA3 -0.00 0.09 0.25 -0.51 4.01 3.83 2ogjC1 VAL 188 H -0.06 0.10 0.10 -0.55 8.24 7.83 2ogjC1 VAL 188 HA -0.14 0.26 0.68 -0.75 4.13 4.17 2ogjC1 VAL 188 HB -0.07 0.05 0.03 -0.04 2.12 2.08 2ogjC1 VAL 188 HG13 -0.04 0.03 -0.06 -0.04 0.97 0.86 2ogjC1 VAL 188 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 2ogjC1 THR 189 H -0.17 0.05 -0.15 -0.55 8.28 7.47 2ogjC1 THR 189 HA -0.14 0.05 0.31 -0.75 4.39 3.86 2ogjC1 THR 189 HB -0.37 0.08 -0.07 -0.04 4.32 3.93 2ogjC1 THR 189 HG23 0.11 0.00 -0.14 -0.04 1.22 1.15 2ogjC1 PRO 190 HA -0.43 0.07 0.53 -0.51 4.44 4.10 2ogjC1 PRO 190 HB2 -0.37 0.01 -0.08 -0.04 2.28 1.80 2ogjC1 PRO 190 HB3 -0.95 -0.01 -0.08 -0.04 2.02 0.94 2ogjC1 PRO 190 HG2 -0.50 0.11 -0.16 -0.04 2.03 1.43 2ogjC1 PRO 190 HG3 -0.99 0.15 -0.09 -0.04 2.03 1.07 2ogjC1 PRO 190 HD2 -0.76 0.04 -0.63 -0.04 3.68 2.29 2ogjC1 PRO 190 HD3 -2.40 0.07 -0.18 -0.04 3.65 1.10 2ogjC1 VAL 191 H -0.28 0.51 -0.38 -0.55 8.24 7.54 2ogjC1 VAL 191 HA -0.15 0.14 0.60 -0.75 4.13 3.97 2ogjC1 VAL 191 HB -0.12 0.04 0.11 -0.04 2.12 2.11 2ogjC1 VAL 191 HG13 -0.09 0.02 -0.04 -0.04 0.97 0.81 2ogjC1 VAL 191 HG23 -0.15 -0.00 -0.02 -0.04 0.95 0.73 2ogjC1 LYS 192 H -0.14 0.55 0.07 -0.55 8.42 8.35 2ogjC1 LYS 192 HA -0.07 0.14 0.41 -0.75 4.32 4.04 2ogjC1 LYS 192 HB2 -0.08 -0.00 0.06 -0.04 1.87 1.80 2ogjC1 LYS 192 HB3 -0.05 0.00 -0.02 -0.04 1.79 1.69 2ogjC1 LYS 192 HG2 -0.05 0.09 0.01 -0.04 1.46 1.46 2ogjC1 LYS 192 HG3 -0.07 0.02 -0.05 -0.04 1.46 1.31 2ogjC1 LYS 192 HD2 -0.04 -0.09 -0.09 -0.04 1.69 1.43 2ogjC1 LYS 192 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2ogjC1 LYS 192 HE2 -0.03 0.09 -0.03 -0.04 2.99 2.98 2ogjC1 LYS 192 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.80 2ogjC1 LEU 193 H -0.13 0.35 -0.33 -0.55 8.37 7.72 2ogjC1 LEU 193 HA -0.04 0.04 0.41 -0.75 4.35 4.00 2ogjC1 LEU 193 HB2 -0.10 0.35 0.18 -0.04 1.64 2.02 2ogjC1 LEU 193 HB3 -0.07 0.04 -0.07 -0.04 1.64 1.50 2ogjC1 LEU 193 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2ogjC1 LEU 193 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2ogjC1 LEU 193 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2ogjC1 GLY 194 H -0.11 0.23 -0.54 -0.55 8.43 7.47 2ogjC1 GLY 194 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 2ogjC1 GLY 194 HA3 -0.08 0.15 0.27 -0.51 4.01 3.84 2ogjC1 LYS 195 H -0.07 0.58 -0.19 -0.55 8.42 8.18 2ogjC1 LYS 195 HA -0.06 0.07 0.34 -0.75 4.32 3.91 2ogjC1 LYS 195 HB2 -0.06 0.07 0.07 -0.04 1.87 1.90 2ogjC1 LYS 195 HB3 -0.05 0.03 0.10 -0.04 1.79 1.82 2ogjC1 LYS 195 HG2 -0.05 0.10 -0.04 -0.04 1.46 1.43 2ogjC1 LYS 195 HG3 -0.05 -0.08 -0.13 -0.04 1.46 1.16 2ogjC1 LYS 195 HD2 -0.06 -0.04 -0.00 -0.04 1.69 1.54 2ogjC1 LYS 195 HD3 -0.06 0.03 -0.15 -0.04 1.68 1.47 2ogjC1 LYS 195 HE2 -0.05 -0.14 0.02 -0.04 2.99 2.78 2ogjC1 LYS 195 HE3 -0.04 0.11 -0.04 -0.04 2.99 2.97 2ogjC1 LYS 196 H -0.05 0.45 -0.22 -0.55 8.42 8.05 2ogjC1 LYS 196 HA -0.03 0.00 0.35 -0.75 4.32 3.89 2ogjC1 LYS 196 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 2ogjC1 LYS 196 HB3 -0.03 0.14 0.16 -0.04 1.79 2.02 2ogjC1 LYS 196 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.30 2ogjC1 LYS 196 HG3 -0.02 0.01 -0.29 -0.04 1.46 1.12 2ogjC1 LYS 196 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 2ogjC1 LYS 196 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 2ogjC1 LYS 196 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2ogjC1 LYS 196 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2ogjC1 ILE 197 H -0.04 0.48 -0.24 -0.55 8.25 7.89 2ogjC1 ILE 197 HA -0.04 -0.01 0.40 -0.75 4.18 3.78 2ogjC1 ILE 197 HB -0.05 0.10 0.11 -0.04 1.89 2.02 2ogjC1 ILE 197 HG12 -0.02 -0.09 -0.00 -0.04 1.49 1.34 2ogjC1 ILE 197 HG13 -0.03 0.36 0.10 -0.04 1.21 1.60 2ogjC1 ILE 197 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2ogjC1 ILE 197 HD13 -0.01 -0.05 -0.04 -0.04 0.88 0.74 2ogjC1 ALA 198 H -0.06 0.67 -0.00 -0.55 8.40 8.46 2ogjC1 ALA 198 HA -0.12 -0.02 0.29 -0.75 4.34 3.74 2ogjC1 ALA 198 HB3 -0.07 0.05 0.08 -0.04 1.41 1.42 2ogjC1 LYS 199 H -0.06 0.77 -0.23 -0.55 8.42 8.35 2ogjC1 LYS 199 HA -0.05 0.04 0.47 -0.75 4.32 4.02 2ogjC1 LYS 199 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 2ogjC1 LYS 199 HB3 -0.04 0.14 0.21 -0.04 1.79 2.06 2ogjC1 LYS 199 HG2 -0.03 -0.02 -0.16 -0.04 1.46 1.20 2ogjC1 LYS 199 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.37 2ogjC1 LYS 199 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2ogjC1 LYS 199 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 2ogjC1 LYS 199 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 2ogjC1 LYS 199 HE3 -0.04 0.06 -0.07 -0.04 2.99 2.90 2ogjC1 ILE 200 H -0.04 0.57 0.02 -0.55 8.25 8.25 2ogjC1 ILE 200 HA -0.03 -0.00 0.39 -0.75 4.18 3.78 2ogjC1 ILE 200 HB -0.02 -0.09 0.20 -0.04 1.89 1.94 2ogjC1 ILE 200 HG12 -0.04 0.25 0.22 -0.04 1.49 1.89 2ogjC1 ILE 200 HG13 -0.04 0.04 -0.09 -0.04 1.21 1.08 2ogjC1 ILE 200 HG23 -0.02 0.02 0.09 -0.04 0.93 0.98 2ogjC1 ILE 200 HD13 -0.02 -0.07 -0.00 -0.04 0.88 0.75 2ogjC1 LEU 201 H -0.08 0.20 -1.51 -0.55 8.37 6.42 2ogjC1 LEU 201 HA -0.11 0.03 0.78 -0.75 4.35 4.29 2ogjC1 LEU 201 HB2 -0.15 0.20 -0.01 -0.04 1.64 1.65 2ogjC1 LEU 201 HB3 -0.31 -0.01 -0.10 -0.04 1.64 1.17 2ogjC1 LEU 201 HG -0.12 -0.04 -0.13 -0.04 1.64 1.31 2ogjC1 LEU 201 HD13 -0.25 -0.04 -0.20 -0.04 0.93 0.40 2ogjC1 LEU 201 HD23 -0.33 -0.01 0.06 -0.04 0.89 0.57 2ogjC1 LYS 202 H -0.08 0.48 0.28 -0.55 8.42 8.55 2ogjC1 LYS 202 HA -0.06 -0.01 0.44 -0.75 4.32 3.94 2ogjC1 LYS 202 HB2 -0.03 -0.07 0.19 -0.04 1.87 1.92 2ogjC1 LYS 202 HB3 -0.03 -0.09 -0.07 -0.04 1.79 1.56 2ogjC1 LYS 202 HG2 -0.03 0.31 -0.21 -0.04 1.46 1.49 2ogjC1 LYS 202 HG3 -0.00 0.01 0.24 -0.04 1.46 1.66 2ogjC1 LYS 202 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2ogjC1 LYS 202 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.50 2ogjC1 LYS 202 HE2 0.07 0.04 0.03 -0.04 2.99 3.09 2ogjC1 LYS 202 HE3 0.03 -0.10 -0.00 -0.04 2.99 2.88 2ogjC1 VAL 203 H -0.11 0.40 0.08 -0.55 8.24 8.05 2ogjC1 VAL 203 HA -0.07 0.22 0.75 -0.75 4.13 4.27 2ogjC1 VAL 203 HB -0.39 0.03 -0.38 -0.04 2.12 1.34 2ogjC1 VAL 203 HG13 -0.17 0.03 -0.23 -0.04 0.97 0.55 2ogjC1 VAL 203 HG23 -0.09 0.08 -0.20 -0.04 0.95 0.70 2ogjC1 PRO 204 HA -0.01 0.13 0.42 -0.51 4.44 4.46 2ogjC1 PRO 204 HB2 0.10 -0.01 0.15 -0.04 2.28 2.47 2ogjC1 PRO 204 HB3 0.02 0.08 0.07 -0.04 2.02 2.14 2ogjC1 PRO 204 HG2 0.12 -0.07 0.24 -0.04 2.03 2.28 2ogjC1 PRO 204 HG3 0.03 0.30 0.22 -0.04 2.03 2.53 2ogjC1 PRO 204 HD2 -0.04 0.27 0.29 -0.04 3.68 4.17 2ogjC1 PRO 204 HD3 -0.02 0.09 0.16 -0.04 3.65 3.85 2ogjC1 VAL 207 HA -0.15 0.12 0.42 -0.75 4.13 3.76 2ogjC1 VAL 207 HB -0.12 -0.04 0.05 -0.04 2.12 1.97 2ogjC1 VAL 207 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 2ogjC1 VAL 207 HG23 -0.12 -0.01 0.04 -0.04 0.95 0.82 2ogjC1 HIS 208 H -0.02 0.50 0.31 -0.55 8.41 8.66 2ogjC1 HIS 208 HA -0.19 0.17 0.82 -0.75 4.63 4.69 2ogjC1 HIS 208 HB2 -0.20 -0.06 0.00 -0.04 3.26 2.97 2ogjC1 HIS 208 HB3 -0.10 0.06 0.10 -0.04 3.20 3.22 2ogjC1 HIS 208 HD2 -0.02 -0.02 -0.50 -0.04 6.97 6.38 2ogjC1 HIS 208 HE1 0.07 -0.08 -0.14 -0.04 7.75 7.56 2ogjC1 VAL 209 H -0.20 0.36 0.25 -0.55 8.24 8.10 2ogjC1 VAL 209 HA -0.11 0.29 0.86 -0.75 4.13 4.41 2ogjC1 VAL 209 HB -0.37 -0.04 0.10 -0.04 2.12 1.77 2ogjC1 VAL 209 HG13 -0.47 0.02 -0.10 -0.04 0.97 0.38 2ogjC1 VAL 209 HG23 -0.77 0.03 -0.04 -0.04 0.95 0.13 2ogjC1 GLY 210 H -0.09 0.35 0.03 -0.55 8.43 8.18 2ogjC1 GLY 210 HA2 -0.15 0.10 0.36 -0.51 4.01 3.81 2ogjC1 GLY 210 HA3 -0.18 -0.09 0.33 -0.51 4.01 3.56 2ogjC1 GLU 211 H -0.13 0.04 0.09 -0.55 8.60 8.06 2ogjC1 GLU 211 HA -0.03 0.15 0.35 -0.75 4.29 4.01 2ogjC1 GLU 211 HB2 -0.46 -0.29 0.15 -0.04 2.09 1.46 2ogjC1 GLU 211 HB3 -0.14 0.08 0.05 -0.04 1.99 1.94 2ogjC1 GLU 211 HG2 -0.46 0.03 0.04 -0.04 2.34 1.90 2ogjC1 GLU 211 HG3 -0.14 0.09 0.07 -0.04 2.34 2.33 2ogjC1 PRO 212 HA 0.06 0.10 0.26 -0.51 4.44 4.35 2ogjC1 PRO 212 HB2 0.06 0.00 -0.05 -0.04 2.28 2.25 2ogjC1 PRO 212 HB3 0.05 0.07 0.14 -0.04 2.02 2.24 2ogjC1 PRO 212 HG2 0.12 0.01 -0.01 -0.04 2.03 2.12 2ogjC1 PRO 212 HG3 0.06 -0.01 0.02 -0.04 2.03 2.06 2ogjC1 PRO 212 HD2 0.06 -0.02 0.17 -0.04 3.68 3.85 2ogjC1 PRO 212 HD3 0.04 0.18 0.11 -0.04 3.65 3.95 2ogjC1 PRO 213 HA 0.07 -0.01 0.34 -0.51 4.44 4.33 2ogjC1 PRO 213 HB2 0.16 -0.12 -0.00 -0.04 2.28 2.28 2ogjC1 PRO 213 HB3 0.13 0.16 -0.01 -0.04 2.02 2.25 2ogjC1 PRO 213 HG2 0.46 -0.05 0.01 -0.04 2.03 2.41 2ogjC1 PRO 213 HG3 0.11 0.04 0.03 -0.04 2.03 2.17 2ogjC1 PRO 213 HD2 0.24 0.06 -0.86 -0.04 3.68 3.08 2ogjC1 PRO 213 HD3 0.21 0.07 -0.08 -0.04 3.65 3.81 2ogjC1 ALA 214 H 0.06 0.17 -0.29 -0.55 8.40 7.79 2ogjC1 ALA 214 HA 0.01 -0.07 0.63 -0.75 4.34 4.15 2ogjC1 ALA 214 HB3 -0.02 0.08 -0.19 -0.04 1.41 1.24 2ogjC1 LEU 215 H 0.02 0.07 0.02 -0.55 8.37 7.94 2ogjC1 LEU 215 HA 0.06 0.18 0.47 -0.75 4.35 4.30 2ogjC1 LEU 215 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 2ogjC1 LEU 215 HB3 0.05 -0.27 -0.03 -0.04 1.64 1.34 2ogjC1 LEU 215 HG 0.04 0.01 0.05 -0.04 1.64 1.70 2ogjC1 LEU 215 HD13 0.04 0.16 -0.02 -0.04 0.93 1.06 2ogjC1 LEU 215 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 2ogjC1 TYR 216 H 0.17 0.27 0.20 -0.55 8.29 8.38 2ogjC1 TYR 216 HA -0.01 0.12 0.35 -0.75 4.56 4.25 2ogjC1 TYR 216 HB2 -0.00 0.10 0.19 -0.04 3.06 3.31 2ogjC1 TYR 216 HB3 0.00 -0.15 0.08 -0.04 2.98 2.87 2ogjC1 TYR 216 HD2 -0.01 0.11 -0.06 -0.04 7.15 7.15 2ogjC1 TYR 216 HE2 -0.00 0.06 -0.00 -0.04 6.85 6.86 2ogjC1 ASP 217 H 0.12 0.08 -0.19 -0.55 8.40 7.87 2ogjC1 ASP 217 HA 0.03 0.10 0.27 -0.75 4.63 4.28 2ogjC1 ASP 217 HB2 0.03 -0.10 0.00 -0.04 2.71 2.61 2ogjC1 ASP 217 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 2ogjC1 GLU 218 H 0.04 -0.01 -0.26 -0.55 8.60 7.83 2ogjC1 GLU 218 HA 0.01 0.01 0.34 -0.75 4.29 3.89 2ogjC1 GLU 218 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.04 2ogjC1 GLU 218 HB3 0.01 -0.08 0.10 -0.04 1.99 1.98 2ogjC1 GLU 218 HG2 0.00 -0.16 0.03 -0.04 2.34 2.17 2ogjC1 GLU 218 HG3 0.02 -0.08 0.17 -0.04 2.34 2.41 2ogjC1 VAL 219 H 0.04 0.59 -0.32 -0.55 8.24 7.99 2ogjC1 VAL 219 HA -0.03 -0.04 0.48 -0.75 4.13 3.78 2ogjC1 VAL 219 HB -0.01 0.17 0.11 -0.04 2.12 2.36 2ogjC1 VAL 219 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.64 2ogjC1 VAL 219 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 2ogjC1 LEU 220 H 0.07 0.50 0.01 -0.55 8.37 8.40 2ogjC1 LEU 220 HA 0.00 0.03 0.32 -0.75 4.35 3.94 2ogjC1 LEU 220 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 2ogjC1 LEU 220 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 2ogjC1 LEU 220 HG 0.23 0.04 -0.02 -0.04 1.64 1.84 2ogjC1 LEU 220 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.70 2ogjC1 LEU 220 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 2ogjC1 GLU 221 H 0.00 0.21 -0.46 -0.55 8.60 7.81 2ogjC1 GLU 221 HA -0.02 0.09 0.39 -0.75 4.29 4.00 2ogjC1 GLU 221 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.01 2ogjC1 GLU 221 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 2ogjC1 GLU 221 HG2 -0.01 0.60 0.13 -0.04 2.34 3.01 2ogjC1 GLU 221 HG3 -0.02 -0.02 -0.21 -0.04 2.34 2.05 2ogjC1 ILE 222 H -0.03 0.30 -0.26 -0.55 8.25 7.71 2ogjC1 ILE 222 HA -0.03 -0.00 0.50 -0.75 4.18 3.89 2ogjC1 ILE 222 HB -0.05 0.12 0.10 -0.04 1.89 2.03 2ogjC1 ILE 222 HG12 -0.03 0.30 0.15 -0.04 1.49 1.86 2ogjC1 ILE 222 HG13 -0.06 -0.16 -0.02 -0.04 1.21 0.93 2ogjC1 ILE 222 HG23 -0.06 -0.04 -0.17 -0.04 0.93 0.63 2ogjC1 ILE 222 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.71 2ogjC1 LEU 223 H -0.04 0.29 -0.07 -0.55 8.37 8.01 2ogjC1 LEU 223 HA -0.06 -0.04 0.36 -0.75 4.35 3.85 2ogjC1 LEU 223 HB2 -0.05 0.07 0.05 -0.04 1.64 1.66 2ogjC1 LEU 223 HB3 -0.06 0.06 -0.02 -0.04 1.64 1.58 2ogjC1 LEU 223 HG -0.08 -0.05 0.00 -0.04 1.64 1.47 2ogjC1 LEU 223 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 2ogjC1 LEU 223 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.61 2ogjC1 GLY 224 H -0.06 0.09 0.17 -0.55 8.43 8.09 2ogjC1 GLY 224 HA2 -0.04 0.21 0.78 -0.51 4.01 4.45 2ogjC1 GLY 224 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 2ogjC1 PRO 225 HA -0.09 -0.02 0.27 -0.51 4.44 4.09 2ogjC1 PRO 225 HB2 -0.04 0.00 0.07 -0.04 2.28 2.26 2ogjC1 PRO 225 HB3 -0.05 0.06 0.15 -0.04 2.02 2.14 2ogjC1 PRO 225 HG2 -0.03 0.00 0.12 -0.04 2.03 2.08 2ogjC1 PRO 225 HG3 -0.04 0.14 0.15 -0.04 2.03 2.24 2ogjC1 PRO 225 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 2ogjC1 PRO 225 HD3 -0.04 0.15 0.23 -0.04 3.65 3.95 2ogjC1 GLY 226 H -0.14 0.36 0.07 -0.55 8.43 8.18 2ogjC1 GLY 226 HA2 -0.11 0.02 0.38 -0.51 4.01 3.80 2ogjC1 GLY 226 HA3 -0.06 0.13 0.64 -0.51 4.01 4.21 2ogjC1 ASP 227 H -0.09 0.40 -0.47 -0.55 8.40 7.70 2ogjC1 ASP 227 HA -0.06 0.00 0.60 -0.75 4.63 4.41 2ogjC1 ASP 227 HB2 -0.08 0.12 0.15 -0.04 2.71 2.86 2ogjC1 ASP 227 HB3 -0.09 0.02 0.08 -0.04 2.70 2.67 2ogjC1 VAL 228 H -0.12 0.19 0.24 -0.55 8.24 8.00 2ogjC1 VAL 228 HA -0.13 0.24 1.13 -0.75 4.13 4.62 2ogjC1 VAL 228 HB -0.15 -0.00 -0.01 -0.04 2.12 1.91 2ogjC1 VAL 228 HG13 -0.08 -0.04 -0.42 -0.04 0.97 0.39 2ogjC1 VAL 228 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 2ogjC1 VAL 229 H -0.12 0.74 0.30 -0.55 8.24 8.61 2ogjC1 VAL 229 HA -0.15 0.47 0.92 -0.75 4.13 4.61 2ogjC1 VAL 229 HB -0.08 -0.06 0.23 -0.04 2.12 2.16 2ogjC1 VAL 229 HG13 -0.20 -0.02 -0.10 -0.04 0.97 0.61 2ogjC1 VAL 229 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.76 2ogjC1 THR 230 H -0.19 0.54 0.11 -0.55 8.28 8.20 2ogjC1 THR 230 HA -0.13 0.11 0.92 -0.75 4.39 4.55 2ogjC1 THR 230 HB -0.16 0.16 -0.17 -0.04 4.32 4.10 2ogjC1 THR 230 HG23 -0.50 0.01 -0.20 -0.04 1.22 0.49 2ogjC1 HIS 231 H -0.07 -0.14 0.22 -0.55 8.41 7.89 2ogjC1 HIS 231 HA -0.03 -0.06 0.35 -0.75 4.63 4.14 2ogjC1 HIS 231 HB2 -0.19 0.30 0.50 -0.04 3.26 3.83 2ogjC1 HIS 231 HB3 -0.11 -0.04 0.29 -0.04 3.20 3.29 2ogjC1 HIS 231 HD2 -0.67 0.16 -0.01 -0.04 6.97 6.41 2ogjC1 HIS 231 HE1 0.02 -0.06 -0.07 -0.04 7.75 7.60 2ogjC1 CYS 232 H -0.08 0.36 -0.03 -0.55 8.50 8.20 2ogjC1 CYS 232 HA 0.07 0.09 0.23 -0.75 4.58 4.21 2ogjC1 CYS 232 HB2 -0.21 0.04 -0.01 -0.04 2.97 2.74 2ogjC1 CYS 232 HB3 -0.16 0.10 0.13 -0.04 2.97 2.99 2ogjC1 PHE 233 H 0.03 -0.01 -0.29 -0.55 8.34 7.52 2ogjC1 PHE 233 HA 0.05 0.26 0.89 -0.75 4.62 5.07 2ogjC1 PHE 233 HB2 0.09 -0.07 0.08 -0.04 3.15 3.20 2ogjC1 PHE 233 HB3 -0.11 -0.06 0.07 -0.04 3.06 2.92 2ogjC1 PHE 233 HD2 0.13 0.04 -0.14 -0.04 7.28 7.27 2ogjC1 PHE 233 HE2 0.09 0.03 -0.10 -0.04 7.38 7.36 2ogjC1 PHE 233 HZ 0.08 0.15 -0.41 -0.04 7.32 7.10 2ogjC1 ASN 234 H 0.15 0.45 -0.25 -0.55 8.53 8.32 2ogjC1 ASN 234 HA -0.05 -0.00 0.16 -0.75 4.76 4.12 2ogjC1 ASN 234 HB2 -0.06 -0.09 0.10 -0.04 2.88 2.79 2ogjC1 ASN 234 HB3 -0.01 0.21 0.22 -0.04 2.79 3.17 2ogjC1 ASN 234 HD21 0.24 0.38 -0.08 -0.04 7.03 7.54 2ogjC1 ASN 234 HD22 0.17 0.24 0.06 -0.04 7.74 8.17 2ogjC1 GLY 235 H -0.10 0.13 -0.18 -0.55 8.43 7.75 2ogjC1 GLY 235 HA2 -0.04 0.21 0.73 -0.51 4.01 4.39 2ogjC1 GLY 235 HA3 -0.09 -0.08 0.27 -0.51 4.01 3.61 2ogjC1 LYS 236 H -0.02 0.19 -0.40 -0.55 8.42 7.64 2ogjC1 LYS 236 HA -0.02 0.14 0.78 -0.75 4.32 4.46 2ogjC1 LYS 236 HB2 -0.03 0.02 -0.04 -0.04 1.87 1.78 2ogjC1 LYS 236 HB3 -0.02 0.00 0.04 -0.04 1.79 1.76 2ogjC1 LYS 236 HG2 -0.06 -0.11 -0.11 -0.04 1.46 1.14 2ogjC1 LYS 236 HG3 -0.06 0.08 0.04 -0.04 1.46 1.47 2ogjC1 LYS 236 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2ogjC1 LYS 236 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2ogjC1 LYS 236 HE2 -0.05 -0.06 -0.09 -0.04 2.99 2.75 2ogjC1 LYS 236 HE3 -0.04 0.03 0.07 -0.04 2.99 3.01 2ogjC1 SER 237 H -0.00 0.12 0.13 -0.55 8.46 8.16 2ogjC1 SER 237 HA 0.00 0.08 0.38 -0.75 4.49 4.21 2ogjC1 SER 237 HB2 0.01 0.00 0.05 -0.04 3.95 3.98 2ogjC1 SER 237 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2ogjC1 GLY 238 H 0.02 0.17 0.15 -0.55 8.43 8.22 2ogjC1 GLY 238 HA2 0.03 0.02 0.40 -0.51 4.01 3.95 2ogjC1 GLY 238 HA3 0.04 0.05 0.40 -0.51 4.01 3.98 2ogjC1 SER 239 H 0.04 0.27 -0.86 -0.55 8.46 7.36 2ogjC1 SER 239 HA 0.15 0.13 0.93 -0.75 4.49 4.95 2ogjC1 SER 239 HB2 0.08 -0.05 0.02 -0.04 3.95 3.96 2ogjC1 SER 239 HB3 0.03 0.35 -0.18 -0.04 3.93 4.09 2ogjC1 SER 240 H 0.04 -0.01 -0.04 -0.55 8.46 7.91 2ogjC1 SER 240 HA 0.10 0.26 0.62 -0.75 4.49 4.71 2ogjC1 SER 240 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.87 2ogjC1 SER 240 HB3 0.00 -0.10 0.02 -0.04 3.93 3.82 2ogjC1 ILE 241 H 0.07 0.27 0.13 -0.55 8.25 8.17 2ogjC1 ILE 241 HA -0.12 0.06 0.29 -0.75 4.18 3.66 2ogjC1 ILE 241 HB -0.13 -0.04 -0.06 -0.04 1.89 1.61 2ogjC1 ILE 241 HG12 0.39 -0.08 0.07 -0.04 1.49 1.82 2ogjC1 ILE 241 HG13 0.31 0.06 0.00 -0.04 1.21 1.53 2ogjC1 ILE 241 HG23 0.09 0.03 0.11 -0.04 0.93 1.12 2ogjC1 ILE 241 HD13 0.18 0.02 -0.00 -0.04 0.88 1.03 2ogjC1 GLU 243 HA -0.03 -0.03 0.16 -0.75 4.29 3.63 2ogjC1 GLU 243 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.10 2ogjC1 GLU 243 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2ogjC1 GLU 243 HG2 -0.01 0.35 -0.08 -0.04 2.34 2.56 2ogjC1 GLU 243 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.06 2ogjC1 ASP 244 H -0.02 0.35 -0.18 -0.55 8.40 8.01 2ogjC1 ASP 244 HA -0.01 0.04 0.60 -0.75 4.63 4.51 2ogjC1 ASP 244 HB2 -0.01 0.17 -0.19 -0.04 2.71 2.63 2ogjC1 ASP 244 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 2ogjC1 GLU 245 H -0.01 0.20 0.10 -0.55 8.60 8.35 2ogjC1 GLU 245 HA 0.02 0.14 0.39 -0.75 4.29 4.09 2ogjC1 GLU 245 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 2ogjC1 GLU 245 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 2ogjC1 GLU 245 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 2ogjC1 GLU 245 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2ogjC1 ASP 246 H 0.01 0.03 -0.34 -0.55 8.40 7.55 2ogjC1 ASP 246 HA 0.01 0.08 0.35 -0.75 4.63 4.32 2ogjC1 ASP 246 HB2 -0.01 -0.02 0.00 -0.04 2.71 2.64 2ogjC1 ASP 246 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 2ogjC1 LEU 247 H -0.01 0.28 -0.19 -0.55 8.37 7.90 2ogjC1 LEU 247 HA -0.08 0.03 0.41 -0.75 4.35 3.95 2ogjC1 LEU 247 HB2 -0.08 -0.06 0.07 -0.04 1.64 1.53 2ogjC1 LEU 247 HB3 -0.11 0.12 0.02 -0.04 1.64 1.63 2ogjC1 LEU 247 HG -0.18 -0.15 -0.06 -0.04 1.64 1.20 2ogjC1 LEU 247 HD13 -0.32 0.00 -0.29 -0.04 0.93 0.28 2ogjC1 LEU 247 HD23 -0.68 0.01 -0.16 -0.04 0.89 0.02 2ogjC1 PHE 248 H 0.11 0.39 -0.00 -0.55 8.34 8.29 2ogjC1 PHE 248 HA -0.06 0.03 0.39 -0.75 4.62 4.23 2ogjC1 PHE 248 HB2 -0.05 0.37 0.15 -0.04 3.15 3.58 2ogjC1 PHE 248 HB3 -0.04 -0.00 0.10 -0.04 3.06 3.08 2ogjC1 PHE 248 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.12 2ogjC1 PHE 248 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 2ogjC1 PHE 248 HZ 0.00 0.06 -0.01 -0.04 7.32 7.33 2ogjC1 ASN 249 H 0.09 0.43 -0.33 -0.55 8.53 8.18 2ogjC1 ASN 249 HA 0.00 0.04 0.47 -0.75 4.76 4.51 2ogjC1 ASN 249 HB2 0.07 0.01 0.09 -0.04 2.88 3.01 2ogjC1 ASN 249 HB3 0.02 0.11 0.15 -0.04 2.79 3.02 2ogjC1 ASN 249 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 2ogjC1 ASN 249 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2ogjC1 LEU 250 H -0.04 0.51 -0.03 -0.55 8.37 8.26 2ogjC1 LEU 250 HA -0.04 0.01 0.35 -0.75 4.35 3.91 2ogjC1 LEU 250 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 2ogjC1 LEU 250 HB3 -0.06 0.06 0.14 -0.04 1.64 1.74 2ogjC1 LEU 250 HG -0.03 0.06 -0.18 -0.04 1.64 1.45 2ogjC1 LEU 250 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.81 2ogjC1 LEU 250 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.75 2ogjC1 ALA 251 H -0.14 0.67 -0.21 -0.55 8.40 8.17 2ogjC1 ALA 251 HA -0.08 0.01 0.33 -0.75 4.34 3.84 2ogjC1 ALA 251 HB3 -0.21 0.00 0.05 -0.04 1.41 1.21 2ogjC1 GLU 252 H -0.37 0.65 0.00 -0.55 8.60 8.34 2ogjC1 GLU 252 HA -0.17 0.02 0.44 -0.75 4.29 3.82 2ogjC1 GLU 252 HB2 -0.51 -0.02 0.16 -0.04 2.09 1.68 2ogjC1 GLU 252 HB3 -0.20 0.02 0.20 -0.04 1.99 1.97 2ogjC1 GLU 252 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 2ogjC1 GLU 252 HG3 -0.06 0.03 -0.15 -0.04 2.34 2.12 2ogjC1 ARG 253 H -0.10 0.72 -0.04 -0.55 8.46 8.49 2ogjC1 ARG 253 HA -0.04 -0.06 0.32 -0.75 4.34 3.81 2ogjC1 ARG 253 HB2 -0.04 -0.06 0.08 -0.04 1.90 1.85 2ogjC1 ARG 253 HB3 -0.04 0.03 0.06 -0.04 1.80 1.80 2ogjC1 ARG 253 HG2 -0.02 -0.11 -0.04 -0.04 1.67 1.46 2ogjC1 ARG 253 HG3 -0.03 0.06 -0.05 -0.04 1.67 1.62 2ogjC1 ARG 253 HD2 -0.02 0.06 0.09 -0.04 3.22 3.31 2ogjC1 ARG 253 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.11 2ogjC1 CYS 254 H -0.07 0.28 -0.88 -0.55 8.50 7.29 2ogjC1 CYS 254 HA -0.04 0.08 0.56 -0.75 4.58 4.42 2ogjC1 CYS 254 HB2 -0.04 0.12 0.12 -0.04 2.97 3.13 2ogjC1 CYS 254 HB3 -0.04 -0.13 0.07 -0.04 2.97 2.83 2ogjC1 GLU 257 HA -0.02 -0.11 0.29 -0.75 4.29 3.69 2ogjC1 GLU 257 HB2 -0.02 -0.10 0.15 -0.04 2.09 2.08 2ogjC1 GLU 257 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.95 2ogjC1 GLU 257 HG2 -0.02 -0.10 0.03 -0.04 2.34 2.20 2ogjC1 GLU 257 HG3 -0.03 0.02 -0.34 -0.04 2.34 1.95 2ogjC1 GLY 258 H -0.08 0.30 0.11 -0.55 8.43 8.22 2ogjC1 GLY 258 HA2 -0.08 -0.09 0.42 -0.51 4.01 3.75 2ogjC1 GLY 258 HA3 -0.07 0.06 0.64 -0.51 4.01 4.13 2ogjC1 ILE 259 H -0.08 0.29 0.06 -0.55 8.25 7.97 2ogjC1 ILE 259 HA -0.13 0.07 0.43 -0.75 4.18 3.80 2ogjC1 ILE 259 HB -0.07 0.15 0.14 -0.04 1.89 2.07 2ogjC1 ILE 259 HG12 -0.05 -0.02 -0.09 -0.04 1.49 1.29 2ogjC1 ILE 259 HG13 -0.08 0.03 -0.10 -0.04 1.21 1.02 2ogjC1 ILE 259 HG23 -0.07 -0.04 -0.23 -0.04 0.93 0.55 2ogjC1 ILE 259 HD13 -0.06 -0.00 -0.26 -0.04 0.88 0.52 2ogjC1 ARG 260 H -0.23 0.71 0.39 -0.55 8.46 8.78 2ogjC1 ARG 260 HA -0.36 0.10 0.72 -0.75 4.34 4.04 2ogjC1 ARG 260 HB2 -0.24 -0.10 0.01 -0.04 1.90 1.53 2ogjC1 ARG 260 HB3 -0.60 -0.07 -0.03 -0.04 1.80 1.06 2ogjC1 ARG 260 HG2 -0.41 0.12 0.00 -0.04 1.67 1.34 2ogjC1 ARG 260 HG3 -0.62 -0.01 -0.08 -0.04 1.67 0.92 2ogjC1 ARG 260 HD2 -3.39 -0.08 -0.01 -0.04 3.22 -0.30 2ogjC1 ARG 260 HD3 -0.77 0.18 -0.15 -0.04 3.22 2.44 2ogjC1 LEU 261 H 0.00 0.15 0.24 -0.55 8.37 8.21 2ogjC1 LEU 261 HA -0.09 0.21 0.92 -0.75 4.35 4.63 2ogjC1 LEU 261 HB2 -0.06 -0.02 0.19 -0.04 1.64 1.71 2ogjC1 LEU 261 HB3 -0.25 -0.08 -0.04 -0.04 1.64 1.23 2ogjC1 LEU 261 HG -0.07 -0.04 -0.03 -0.04 1.64 1.45 2ogjC1 LEU 261 HD13 -0.05 0.08 -0.31 -0.04 0.93 0.61 2ogjC1 LEU 261 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2ogjC1 ASP 262 H -0.10 0.82 0.39 -0.55 8.40 8.96 2ogjC1 ASP 262 HA -0.03 0.31 0.98 -0.75 4.63 5.13 2ogjC1 ASP 262 HB2 0.00 0.09 -0.24 -0.04 2.71 2.52 2ogjC1 ASP 262 HB3 -0.06 0.05 -0.13 -0.04 2.70 2.52 2ogjC1 ILE 263 H -0.06 0.53 0.26 -0.55 8.25 8.43 2ogjC1 ILE 263 HA -0.02 0.03 0.76 -0.75 4.18 4.19 2ogjC1 ILE 263 HB -0.07 -0.11 0.45 -0.04 1.89 2.13 2ogjC1 ILE 263 HG12 -0.07 0.07 0.00 -0.04 1.49 1.46 2ogjC1 ILE 263 HG13 0.06 0.08 0.07 -0.04 1.21 1.38 2ogjC1 ILE 263 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 2ogjC1 ILE 263 HD13 0.30 -0.02 -0.03 -0.04 0.88 1.09 2ogjC1 GLY 264 H 0.04 -0.05 0.13 -0.55 8.43 8.00 2ogjC1 GLY 264 HA2 -0.10 0.16 0.40 -0.51 4.01 3.97 2ogjC1 GLY 264 HA3 0.04 0.04 0.30 -0.51 4.01 3.87 2ogjC1 HIS 265 H 0.04 0.75 -0.21 -0.55 8.41 8.45 2ogjC1 HIS 265 HA 0.05 -0.10 0.31 -0.75 4.63 4.13 2ogjC1 HIS 265 HB2 -0.24 0.04 0.08 -0.04 3.26 3.10 2ogjC1 HIS 265 HB3 -0.19 0.06 0.27 -0.04 3.20 3.29 2ogjC1 HIS 265 HD2 -0.67 0.03 -0.02 -0.04 6.97 6.26 2ogjC1 HIS 265 HE1 -0.15 0.01 -0.18 -0.04 7.75 7.39 2ogjC1 GLY 266 H 0.09 -0.09 0.24 -0.55 8.43 8.13 2ogjC1 GLY 266 HA2 0.01 0.42 0.89 -0.51 4.01 4.81 2ogjC1 GLY 266 HA3 0.11 -0.03 0.39 -0.51 4.01 3.97 2ogjC1 GLY 267 H 0.19 0.16 0.13 -0.55 8.43 8.36 2ogjC1 GLY 267 HA2 0.10 0.20 0.59 -0.51 4.01 4.39 2ogjC1 GLY 267 HA3 0.15 0.06 0.33 -0.51 4.01 4.04 2ogjC1 ALA 268 H 0.00 -0.11 -0.28 -0.55 8.40 7.46 2ogjC1 ALA 268 HA -0.02 0.16 0.35 -0.75 4.34 4.08 2ogjC1 ALA 268 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 2ogjC1 SER 269 H -0.06 0.00 0.05 -0.55 8.46 7.91 2ogjC1 SER 269 HA -0.14 0.26 1.11 -0.75 4.49 4.97 2ogjC1 SER 269 HB2 -0.11 0.21 0.22 -0.04 3.95 4.23 2ogjC1 SER 269 HB3 -0.10 -0.02 0.18 -0.04 3.93 3.94 2ogjC1 PHE 270 H -0.16 0.12 0.03 -0.55 8.34 7.78 2ogjC1 PHE 270 HA -0.15 0.32 0.85 -0.75 4.62 4.89 2ogjC1 PHE 270 HB2 -0.40 -0.06 -0.13 -0.04 3.15 2.52 2ogjC1 PHE 270 HB3 -1.37 0.02 0.03 -0.04 3.06 1.69 2ogjC1 PHE 270 HD2 -0.42 -0.04 -0.15 -0.04 7.28 6.63 2ogjC1 PHE 270 HE2 -0.58 0.02 -0.11 -0.04 7.38 6.67 2ogjC1 PHE 270 HZ -0.01 0.07 -0.18 -0.04 7.32 7.16 2ogjC1 SER 271 H -0.85 0.57 0.16 -0.55 8.46 7.79 2ogjC1 SER 271 HA -0.50 0.18 0.94 -0.75 4.49 4.36 2ogjC1 SER 271 HB2 -0.21 -0.02 -0.08 -0.04 3.95 3.60 2ogjC1 SER 271 HB3 -0.26 0.20 -0.05 -0.04 3.93 3.78 2ogjC1 PHE 272 H -0.26 0.22 0.13 -0.55 8.34 7.87 2ogjC1 PHE 272 HA -0.20 0.15 0.34 -0.75 4.62 4.16 2ogjC1 PHE 272 HB2 -0.06 -0.07 0.16 -0.04 3.15 3.14 2ogjC1 PHE 272 HB3 -0.03 0.09 -0.01 -0.04 3.06 3.06 2ogjC1 PHE 272 HD2 0.10 -0.01 0.03 -0.04 7.28 7.36 2ogjC1 PHE 272 HE2 0.11 0.04 0.02 -0.04 7.38 7.52 2ogjC1 PHE 272 HZ 0.08 0.06 -0.00 -0.04 7.32 7.42 2ogjC1 LYS 273 H 0.00 0.08 -0.03 -0.55 8.42 7.92 2ogjC1 LYS 273 HA -0.03 0.12 0.38 -0.75 4.32 4.04 2ogjC1 VAL 274 H -0.16 -0.00 -0.31 -0.55 8.24 7.22 2ogjC1 VAL 274 HA -0.14 0.05 0.25 -0.75 4.13 3.54 2ogjC1 VAL 274 HB -0.19 0.06 -0.10 -0.04 2.12 1.85 2ogjC1 VAL 274 HG13 -0.07 0.03 -0.26 -0.04 0.97 0.63 2ogjC1 VAL 274 HG23 -0.08 -0.00 -0.11 -0.04 0.95 0.72 2ogjC1 ALA 275 H -0.31 0.51 -0.28 -0.55 8.40 7.77 2ogjC1 ALA 275 HA -0.63 -0.00 0.39 -0.75 4.34 3.34 2ogjC1 ALA 275 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2ogjC1 GLU 276 H -0.06 0.69 -0.00 -0.55 8.60 8.68 2ogjC1 GLU 276 HA -0.02 -0.02 0.23 -0.75 4.29 3.73 2ogjC1 GLU 276 HB2 -0.06 -0.08 0.19 -0.04 2.09 2.10 2ogjC1 GLU 276 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 2ogjC1 GLU 276 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2ogjC1 GLU 276 HG3 0.02 0.41 0.12 -0.04 2.34 2.85 2ogjC1 ALA 277 H -0.11 0.39 -0.06 -0.55 8.40 8.07 2ogjC1 ALA 277 HA -0.11 0.01 0.26 -0.75 4.34 3.74 2ogjC1 ALA 277 HB3 -0.16 -0.01 0.00 -0.04 1.41 1.20 2ogjC1 ALA 278 H -0.24 0.41 -0.45 -0.55 8.40 7.57 2ogjC1 ALA 278 HA 0.09 0.00 0.53 -0.75 4.34 4.21 2ogjC1 ALA 278 HB3 -0.22 -0.02 0.07 -0.04 1.41 1.20 2ogjC1 ILE 279 H -0.24 0.50 0.19 -0.55 8.25 8.15 2ogjC1 ILE 279 HA 0.09 0.19 0.19 -0.75 4.18 3.89 2ogjC1 ILE 279 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 2ogjC1 ILE 279 HG12 0.07 -0.10 -0.06 -0.04 1.49 1.36 2ogjC1 ILE 279 HG13 0.10 0.04 0.05 -0.04 1.21 1.36 2ogjC1 ILE 279 HG23 0.01 0.04 -0.19 -0.04 0.93 0.74 2ogjC1 ILE 279 HD13 0.15 -0.02 0.04 -0.04 0.88 1.01 2ogjC1 ALA 280 H -0.03 0.83 -0.50 -0.55 8.40 8.15 2ogjC1 ALA 280 HA 0.02 0.07 0.63 -0.75 4.34 4.31 2ogjC1 ALA 280 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.29 2ogjC1 ARG 281 H 0.06 -0.06 -0.50 -0.55 8.46 7.41 2ogjC1 ARG 281 HA 0.03 -0.03 0.50 -0.75 4.34 4.09 2ogjC1 ARG 281 HB2 -0.05 0.22 -0.20 -0.04 1.90 1.82 2ogjC1 ARG 281 HB3 0.09 0.12 0.06 -0.04 1.80 2.04 2ogjC1 ARG 281 HG2 0.12 -0.08 0.17 -0.04 1.67 1.84 2ogjC1 ARG 281 HG3 -0.02 -0.07 0.15 -0.04 1.67 1.70 2ogjC1 ARG 281 HD2 -0.26 0.03 0.03 -0.04 3.22 2.97 2ogjC1 ARG 281 HD3 -0.65 0.02 0.01 -0.04 3.22 2.56 2ogjC1 GLY 282 H 0.09 0.06 -0.05 -0.55 8.43 7.98 2ogjC1 GLY 282 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 2ogjC1 GLY 282 HA3 0.10 0.16 0.90 -0.51 4.01 4.66 2ogjC1 LEU 283 H 0.17 0.15 -0.13 -0.55 8.37 8.02 2ogjC1 LEU 283 HA 0.08 0.06 0.54 -0.75 4.35 4.28 2ogjC1 LEU 283 HB2 -0.16 -0.01 0.07 -0.04 1.64 1.50 2ogjC1 LEU 283 HB3 0.15 -0.06 0.01 -0.04 1.64 1.70 2ogjC1 LEU 283 HG -0.11 -0.06 -0.16 -0.04 1.64 1.28 2ogjC1 LEU 283 HD13 0.38 -0.00 -0.45 -0.04 0.93 0.82 2ogjC1 LEU 283 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 2ogjC1 LEU 284 H 0.13 0.22 0.26 -0.55 8.37 8.44 2ogjC1 LEU 284 HA 0.32 0.11 0.80 -0.75 4.35 4.83 2ogjC1 LEU 284 HB2 0.14 -0.01 0.07 -0.04 1.64 1.80 2ogjC1 LEU 284 HB3 0.12 0.05 -0.02 -0.04 1.64 1.75 2ogjC1 LEU 284 HG 0.07 -0.05 -0.03 -0.04 1.64 1.59 2ogjC1 LEU 284 HD13 0.08 0.02 0.11 -0.04 0.93 1.09 2ogjC1 LEU 284 HD23 0.05 -0.02 -0.27 -0.04 0.89 0.61 2ogjC1 PRO 285 HA -0.06 0.01 0.47 -0.51 4.44 4.35 2ogjC1 PRO 285 HB2 -0.03 0.09 -0.09 -0.04 2.28 2.21 2ogjC1 PRO 285 HB3 -0.11 -0.08 -0.01 -0.04 2.02 1.78 2ogjC1 PRO 285 HG2 0.05 0.08 0.03 -0.04 2.03 2.15 2ogjC1 PRO 285 HG3 0.16 -0.02 0.04 -0.04 2.03 2.17 2ogjC1 PRO 285 HD2 0.23 0.12 0.18 -0.04 3.68 4.16 2ogjC1 PRO 285 HD3 0.69 0.09 0.13 -0.04 3.65 4.52 2ogjC1 PHE 286 H 0.12 0.26 0.38 -0.55 8.34 8.54 2ogjC1 PHE 286 HA -0.03 0.07 0.49 -0.75 4.62 4.39 2ogjC1 PHE 286 HB2 -0.04 -0.03 0.26 -0.04 3.15 3.29 2ogjC1 PHE 286 HB3 -0.06 0.09 0.13 -0.04 3.06 3.18 2ogjC1 PHE 286 HD2 -0.03 -0.01 -0.13 -0.04 7.28 7.08 2ogjC1 PHE 286 HE2 -0.01 0.06 -0.06 -0.04 7.38 7.32 2ogjC1 PHE 286 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2ogjC1 SER 287 H 0.02 0.23 -0.04 -0.55 8.46 8.12 2ogjC1 SER 287 HA -0.16 0.16 0.61 -0.75 4.49 4.34 2ogjC1 SER 287 HB2 -0.06 0.07 -0.03 -0.04 3.95 3.89 2ogjC1 SER 287 HB3 -0.03 0.10 -0.30 -0.04 3.93 3.66 2ogjC1 ILE 288 H -0.17 1.08 0.39 -0.55 8.25 9.00 2ogjC1 ILE 288 HA -0.11 -0.04 0.98 -0.75 4.18 4.26 2ogjC1 ILE 288 HB -0.28 0.10 0.16 -0.04 1.89 1.83 2ogjC1 ILE 288 HG12 -0.11 -0.07 -0.01 -0.04 1.49 1.26 2ogjC1 ILE 288 HG13 -0.16 0.06 -0.03 -0.04 1.21 1.04 2ogjC1 ILE 288 HG23 -0.24 -0.02 -0.06 -0.04 0.93 0.57 2ogjC1 ILE 288 HD13 -0.22 0.02 -0.07 -0.04 0.88 0.56 2ogjC1 SER 289 H -0.10 0.20 0.36 -0.55 8.46 8.38 2ogjC1 SER 289 HA -0.09 0.17 0.94 -0.75 4.49 4.76 2ogjC1 SER 289 HB2 -0.01 0.01 -0.26 -0.04 3.95 3.65 2ogjC1 SER 289 HB3 -0.03 0.05 -0.20 -0.04 3.93 3.72 2ogjC1 THR 290 H -0.07 0.18 0.07 -0.55 8.28 7.92 2ogjC1 THR 290 HA -0.12 0.19 0.96 -0.75 4.39 4.66 2ogjC1 THR 290 HB -0.17 0.11 -0.09 -0.04 4.32 4.13 2ogjC1 THR 290 HG23 -0.16 -0.01 -0.32 -0.04 1.22 0.68 2ogjC1 ASP 291 H -0.14 0.12 -0.28 -0.55 8.40 7.56 2ogjC1 ASP 291 HA -0.24 0.14 0.25 -0.75 4.63 4.03 2ogjC1 ASP 291 HB2 -0.37 -0.04 -0.19 -0.04 2.71 2.06 2ogjC1 ASP 291 HB3 0.01 -0.06 -0.21 -0.04 2.70 2.40 2ogjC1 LEU 292 H -0.02 0.75 0.60 -0.55 8.37 9.15 2ogjC1 LEU 292 HA -0.14 0.05 0.56 -0.75 4.35 4.06 2ogjC1 LEU 292 HB2 -0.04 0.18 0.21 -0.04 1.64 1.95 2ogjC1 LEU 292 HB3 0.01 -0.12 0.15 -0.04 1.64 1.64 2ogjC1 LEU 292 HG -0.09 0.02 -0.06 -0.04 1.64 1.46 2ogjC1 LEU 292 HD13 -0.13 0.04 -0.16 -0.04 0.93 0.63 2ogjC1 LEU 292 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2ogjC1 HIS 293 H -0.40 0.15 0.30 -0.55 8.41 7.92 2ogjC1 HIS 293 HA 0.12 0.23 0.88 -0.75 4.63 5.10 2ogjC1 HIS 293 HB2 -0.02 0.09 0.09 -0.04 3.26 3.39 2ogjC1 HIS 293 HB3 0.12 0.00 -0.17 -0.04 3.20 3.11 2ogjC1 HIS 293 HD2 0.15 0.02 -0.19 -0.04 6.97 6.91 2ogjC1 HIS 293 HE1 0.11 0.09 -0.19 -0.04 7.75 7.72 2ogjC1 GLY 294 H 0.13 0.98 0.28 -0.55 8.43 9.28 2ogjC1 GLY 294 HA2 0.10 0.04 0.31 -0.51 4.01 3.96 2ogjC1 GLY 294 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 2ogjC1 HIS 295 H 0.55 -0.09 -0.72 -0.55 8.41 7.60 2ogjC1 HIS 295 HA 0.12 0.27 0.93 -0.75 4.63 5.20 2ogjC1 HIS 295 HB2 0.32 -0.08 -0.04 -0.04 3.26 3.42 2ogjC1 HIS 295 HB3 0.16 0.00 0.12 -0.04 3.20 3.43 2ogjC1 HIS 295 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.87 2ogjC1 HIS 295 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 2ogjC1 SER 296 H -0.11 0.59 0.11 -0.55 8.46 8.51 2ogjC1 SER 296 HA -0.00 0.21 0.84 -0.75 4.49 4.79 2ogjC1 SER 296 HB2 -0.23 0.04 -0.04 -0.04 3.95 3.68 2ogjC1 SER 296 HB3 -0.56 -0.14 -0.10 -0.04 3.93 3.09 2ogjC1 ASN 298 HA 0.59 -0.04 0.23 -0.75 4.76 4.79 2ogjC1 ASN 298 HB2 0.25 -0.02 0.06 -0.04 2.88 3.13 2ogjC1 ASN 298 HB3 0.22 -0.01 -0.09 -0.04 2.79 2.88 2ogjC1 ASN 298 HD21 0.20 -0.02 0.03 -0.04 7.03 7.20 2ogjC1 ASN 298 HD22 0.34 -0.03 0.05 -0.04 7.74 8.07 2ogjC1 PHE 299 H 0.22 0.24 -1.06 -0.55 8.34 7.18 2ogjC1 PHE 299 HA 0.37 0.31 1.24 -0.75 4.62 5.79 2ogjC1 PHE 299 HB2 0.12 -0.03 -0.23 -0.04 3.15 2.97 2ogjC1 PHE 299 HB3 0.03 0.03 0.03 -0.04 3.06 3.11 2ogjC1 PHE 299 HD2 0.09 0.04 -0.00 -0.04 7.28 7.36 2ogjC1 PHE 299 HE2 0.06 -0.04 -0.03 -0.04 7.38 7.34 2ogjC1 PHE 299 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.25 2ogjC1 PRO 300 HA -0.78 0.12 0.66 -0.51 4.44 3.93 2ogjC1 PRO 300 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 2ogjC1 PRO 300 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2ogjC1 PRO 300 HG2 -0.10 -0.02 0.11 -0.04 2.03 1.98 2ogjC1 PRO 300 HG3 0.10 -0.01 0.13 -0.04 2.03 2.21 2ogjC1 PRO 300 HD2 0.07 0.21 0.16 -0.04 3.68 4.09 2ogjC1 PRO 300 HD3 0.44 0.09 0.16 -0.04 3.65 4.30 2ogjC1 VAL 301 H -0.34 0.39 -0.07 -0.55 8.24 7.68 2ogjC1 VAL 301 HA -0.67 0.12 0.77 -0.75 4.13 3.60 2ogjC1 VAL 301 HB -1.43 -0.04 -0.11 -0.04 2.12 0.49 2ogjC1 VAL 301 HG13 -0.25 0.04 -0.02 -0.04 0.97 0.70 2ogjC1 VAL 301 HG23 -0.37 -0.01 -0.16 -0.04 0.95 0.37 2ogjC1 TRP 302 H -0.43 0.22 -0.21 -0.55 7.97 7.00 2ogjC1 TRP 302 HA -0.05 0.14 0.17 -0.75 4.62 4.12 2ogjC1 TRP 302 HB2 0.06 -0.10 0.05 -0.04 3.23 3.20 2ogjC1 TRP 302 HB3 0.33 -0.05 -0.10 -0.04 3.23 3.37 2ogjC1 TRP 302 HD1 0.28 -0.06 -0.34 -0.04 7.22 7.06 2ogjC1 TRP 302 HE1 0.05 0.09 -0.08 -0.04 10.20 10.22 2ogjC1 TRP 302 HE3 0.02 -0.10 -0.01 -0.04 7.59 7.45 2ogjC1 TRP 302 HZ2 -0.07 -0.05 0.01 -0.04 7.44 7.29 2ogjC1 TRP 302 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.05 2ogjC1 TRP 302 HH2 -0.02 -0.07 0.00 -0.04 7.19 7.06 2ogjC1 ASP 303 H 0.14 0.14 -0.03 -0.55 8.40 8.11 2ogjC1 ASP 303 HA 0.02 0.26 0.72 -0.75 4.63 4.88 2ogjC1 ASP 303 HB2 0.12 -0.06 0.08 -0.04 2.71 2.81 2ogjC1 ASP 303 HB3 0.15 0.18 -0.01 -0.04 2.70 2.97 2ogjC1 LEU 304 H 0.01 0.20 0.09 -0.55 8.37 8.12 2ogjC1 LEU 304 HA -0.15 0.06 0.25 -0.75 4.35 3.76 2ogjC1 LEU 304 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.58 2ogjC1 LEU 304 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 2ogjC1 LEU 304 HG -0.51 0.05 -0.33 -0.04 1.64 0.81 2ogjC1 LEU 304 HD13 -0.26 0.00 -0.04 -0.04 0.93 0.60 2ogjC1 LEU 304 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.63 2ogjC1 ALA 305 H 0.04 0.04 -0.30 -0.55 8.40 7.64 2ogjC1 ALA 305 HA -0.42 0.10 0.28 -0.75 4.34 3.55 2ogjC1 ALA 305 HB3 0.23 0.01 -0.05 -0.04 1.41 1.55 2ogjC1 THR 306 H 0.08 -0.01 -0.16 -0.55 8.28 7.64 2ogjC1 THR 306 HA 0.13 0.06 0.35 -0.75 4.39 4.17 2ogjC1 THR 306 HB 0.06 -0.02 0.09 -0.04 4.32 4.41 2ogjC1 THR 306 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 2ogjC1 THR 307 H -0.14 0.33 -0.42 -0.55 8.28 7.50 2ogjC1 THR 307 HA -0.22 -0.02 0.28 -0.75 4.39 3.67 2ogjC1 THR 307 HB -0.25 0.20 0.05 -0.04 4.32 4.28 2ogjC1 THR 307 HG23 -0.27 0.02 0.09 -0.04 1.22 1.02 2ogjC1 SER 309 HA 0.34 -0.10 0.31 -0.75 4.49 4.30 2ogjC1 SER 309 HB2 0.34 -0.33 0.18 -0.04 3.95 4.11 2ogjC1 SER 309 HB3 0.16 0.17 0.13 -0.04 3.93 4.34 2ogjC1 LYS 310 H 0.02 0.52 -1.09 -0.55 8.42 7.32 2ogjC1 LYS 310 HA 0.27 0.04 0.50 -0.75 4.32 4.38 2ogjC1 LYS 310 HB2 -0.17 0.15 0.16 -0.04 1.87 1.97 2ogjC1 LYS 310 HB3 0.16 -0.14 0.00 -0.04 1.79 1.77 2ogjC1 LYS 310 HG2 0.35 -0.06 0.01 -0.04 1.46 1.72 2ogjC1 LYS 310 HG3 0.06 0.43 0.00 -0.04 1.46 1.91 2ogjC1 LYS 310 HD2 -0.17 -0.05 -0.08 -0.04 1.69 1.35 2ogjC1 LYS 310 HD3 -0.16 -0.11 -0.04 -0.04 1.68 1.33 2ogjC1 LYS 310 HE2 0.13 -0.04 -0.01 -0.04 2.99 3.03 2ogjC1 LYS 310 HE3 -0.10 -0.02 -0.08 -0.04 2.99 2.75 2ogjC1 LEU 311 H -0.03 0.62 0.28 -0.55 8.37 8.71 2ogjC1 LEU 311 HA 0.17 0.05 0.60 -0.75 4.35 4.41 2ogjC1 LEU 311 HB2 -0.07 0.14 0.07 -0.04 1.64 1.73 2ogjC1 LEU 311 HB3 0.04 -0.01 0.15 -0.04 1.64 1.78 2ogjC1 LEU 311 HG -0.16 -0.03 -0.01 -0.04 1.64 1.39 2ogjC1 LEU 311 HD13 -0.12 0.01 0.06 -0.04 0.93 0.84 2ogjC1 LEU 311 HD23 0.33 -0.01 0.03 -0.04 0.89 1.20 2ogjC1 LEU 312 H 0.13 0.24 -0.83 -0.55 8.37 7.36 2ogjC1 LEU 312 HA 0.11 0.09 0.78 -0.75 4.35 4.58 2ogjC1 LEU 312 HB2 0.23 -0.04 -0.11 -0.04 1.64 1.68 2ogjC1 LEU 312 HB3 0.19 0.29 0.05 -0.04 1.64 2.12 2ogjC1 LEU 312 HG 0.19 -0.02 -0.05 -0.04 1.64 1.72 2ogjC1 LEU 312 HD13 0.10 0.02 -0.10 -0.04 0.93 0.92 2ogjC1 LEU 312 HD23 0.19 -0.04 -0.01 -0.04 0.89 0.99 2ogjC1 SER 313 H 0.14 0.18 -0.02 -0.55 8.46 8.21 2ogjC1 SER 313 HA 0.07 0.10 0.48 -0.75 4.49 4.38 2ogjC1 SER 313 HB2 0.02 -0.05 0.17 -0.04 3.95 4.06 2ogjC1 SER 313 HB3 0.10 0.21 0.20 -0.04 3.93 4.40 2ogjC1 VAL 314 H 0.12 -0.07 -0.76 -0.55 8.24 6.98 2ogjC1 VAL 314 HA 0.06 0.21 0.98 -0.75 4.13 4.62 2ogjC1 VAL 314 HB 0.08 -0.00 -0.11 -0.04 2.12 2.04 2ogjC1 VAL 314 HG13 0.23 0.01 -0.06 -0.04 0.97 1.11 2ogjC1 VAL 314 HG23 0.16 -0.07 -0.04 -0.04 0.95 0.96 2ogjC1 ASP 315 H 0.09 0.07 -0.14 -0.55 8.40 7.87 2ogjC1 ASP 315 HA 0.05 0.11 0.21 -0.75 4.63 4.25 2ogjC1 ASP 315 HB2 0.03 0.19 -0.32 -0.04 2.71 2.57 2ogjC1 ASP 315 HB3 0.04 0.00 -0.29 -0.04 2.70 2.41 2ogjC1 PRO 317 HA 0.12 -0.04 0.25 -0.51 4.44 4.27 2ogjC1 PRO 317 HB2 0.11 -0.15 0.02 -0.04 2.28 2.23 2ogjC1 PRO 317 HB3 0.08 0.08 0.09 -0.04 2.02 2.24 2ogjC1 PRO 317 HG2 0.07 -0.19 0.15 -0.04 2.03 2.02 2ogjC1 PRO 317 HG3 0.07 0.06 0.13 -0.04 2.03 2.25 2ogjC1 PRO 317 HD2 0.06 0.03 -0.38 -0.04 3.68 3.35 2ogjC1 PRO 317 HD3 0.07 0.22 1.60 -0.04 3.65 5.50 2ogjC1 PHE 318 H 0.27 0.21 0.11 -0.55 8.34 8.38 2ogjC1 PHE 318 HA 0.13 0.08 0.37 -0.75 4.62 4.44 2ogjC1 PHE 318 HB2 0.06 0.06 0.16 -0.04 3.15 3.38 2ogjC1 PHE 318 HB3 0.08 -0.05 0.10 -0.04 3.06 3.15 2ogjC1 PHE 318 HD2 0.03 0.01 -0.09 -0.04 7.28 7.18 2ogjC1 PHE 318 HE2 -0.19 0.01 -0.04 -0.04 7.38 7.12 2ogjC1 PHE 318 HZ -1.19 0.02 -0.03 -0.04 7.32 6.08 2ogjC1 GLU 319 H 0.26 0.07 -0.26 -0.55 8.60 8.12 2ogjC1 GLU 319 HA 0.19 0.02 0.35 -0.75 4.29 4.10 2ogjC1 GLU 319 HB2 0.17 -0.03 0.09 -0.04 2.09 2.28 2ogjC1 GLU 319 HB3 0.11 0.03 0.02 -0.04 1.99 2.11 2ogjC1 GLU 319 HG2 0.09 0.02 -0.00 -0.04 2.34 2.40 2ogjC1 GLU 319 HG3 0.07 0.05 -0.12 -0.04 2.34 2.31 2ogjC1 ASN 320 H 0.06 0.45 -0.14 -0.55 8.53 8.36 2ogjC1 ASN 320 HA -0.02 0.07 0.68 -0.75 4.76 4.74 2ogjC1 ASN 320 HB2 0.03 0.13 0.12 -0.04 2.88 3.11 2ogjC1 ASN 320 HB3 -0.00 0.05 0.01 -0.04 2.79 2.81 2ogjC1 ASN 320 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2ogjC1 ASN 320 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 2ogjC1 VAL 321 H -0.03 0.43 -0.05 -0.55 8.24 8.04 2ogjC1 VAL 321 HA -0.14 0.09 0.39 -0.75 4.13 3.71 2ogjC1 VAL 321 HB -0.10 -0.03 0.09 -0.04 2.12 2.04 2ogjC1 VAL 321 HG13 -0.35 -0.00 -0.26 -0.04 0.97 0.31 2ogjC1 VAL 321 HG23 0.02 0.01 -0.14 -0.04 0.95 0.81 2ogjC1 VAL 322 H -0.27 0.56 -0.00 -0.55 8.24 7.97 2ogjC1 VAL 322 HA -0.45 0.05 0.25 -0.75 4.13 3.23 2ogjC1 VAL 322 HB -0.12 0.05 -0.02 -0.04 2.12 1.99 2ogjC1 VAL 322 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2ogjC1 VAL 322 HG23 -0.57 0.00 -0.01 -0.04 0.95 0.33 2ogjC1 GLU 323 H -0.12 0.22 -0.62 -0.55 8.60 7.54 2ogjC1 GLU 323 HA -0.09 -0.01 0.70 -0.75 4.29 4.13 2ogjC1 GLU 323 HB2 -0.03 0.11 0.22 -0.04 2.09 2.34 2ogjC1 GLU 323 HB3 -0.09 0.13 0.22 -0.04 1.99 2.21 2ogjC1 GLU 323 HG2 -0.15 -0.11 0.04 -0.04 2.34 2.08 2ogjC1 GLU 323 HG3 -0.07 -0.05 0.20 -0.04 2.34 2.38 2ogjC1 ALA 324 H -0.19 0.58 -0.14 -0.55 8.40 8.10 2ogjC1 ALA 324 HA -0.27 0.12 0.66 -0.75 4.34 4.10 2ogjC1 ALA 324 HB3 -0.18 -0.03 0.07 -0.04 1.41 1.23 2ogjC1 VAL 325 H -0.23 -0.03 -0.90 -0.55 8.24 6.54 2ogjC1 VAL 325 HA -0.25 0.18 0.78 -0.75 4.13 4.09 2ogjC1 VAL 325 HB -0.56 0.08 -0.06 -0.04 2.12 1.54 2ogjC1 VAL 325 HG13 -0.84 -0.02 0.04 -0.04 0.97 0.10 2ogjC1 VAL 325 HG23 -0.56 0.03 -0.15 -0.04 0.95 0.22 2ogjC1 THR 326 H -0.16 0.06 -0.06 -0.55 8.28 7.57 2ogjC1 THR 326 HA -0.04 0.22 0.93 -0.75 4.39 4.76 2ogjC1 THR 326 HB -0.06 0.00 0.06 -0.04 4.32 4.28 2ogjC1 THR 326 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 2ogjC1 ARG 327 H -0.09 0.15 0.30 -0.55 8.46 8.26 2ogjC1 ARG 327 HA -0.06 0.06 0.45 -0.75 4.34 4.03 2ogjC1 ARG 327 HB2 -0.10 -0.04 0.33 -0.04 1.90 2.06 2ogjC1 ARG 327 HB3 -0.06 0.02 0.11 -0.04 1.80 1.83 2ogjC1 ARG 327 HG2 -0.07 -0.03 0.23 -0.04 1.67 1.76 2ogjC1 ARG 327 HG3 -0.04 0.02 0.18 -0.04 1.67 1.79 2ogjC1 ARG 327 HD2 -0.05 0.10 0.11 -0.04 3.22 3.34 2ogjC1 ARG 327 HD3 -0.03 -0.02 0.08 -0.04 3.22 3.21 2ogjC1 ASN 328 H -0.21 0.28 0.16 -0.55 8.53 8.22 2ogjC1 ASN 328 HA -0.27 0.00 0.36 -0.75 4.76 4.09 2ogjC1 ASN 328 HB2 -0.50 -0.01 0.23 -0.04 2.88 2.57 2ogjC1 ASN 328 HB3 -1.67 0.08 0.09 -0.04 2.79 1.25 2ogjC1 ASN 328 HD21 -0.24 -0.05 0.05 -0.04 7.03 6.75 2ogjC1 ASN 328 HD22 -0.48 -0.02 0.08 -0.04 7.74 7.27 2ogjC1 PRO 329 HA 0.09 0.05 0.41 -0.51 4.44 4.49 2ogjC1 PRO 329 HB2 -0.01 0.03 -0.19 -0.04 2.28 2.06 2ogjC1 PRO 329 HB3 -0.03 -0.05 -0.06 -0.04 2.02 1.84 2ogjC1 PRO 329 HG2 -0.07 0.25 -0.32 -0.04 2.03 1.84 2ogjC1 PRO 329 HG3 -0.11 0.04 -0.39 -0.04 2.03 1.53 2ogjC1 PRO 329 HD2 -0.17 0.02 -0.38 -0.04 3.68 3.10 2ogjC1 PRO 329 HD3 -0.21 0.12 -0.08 -0.04 3.65 3.45 2ogjC1 ALA 330 H -0.04 0.48 -0.33 -0.55 8.40 7.97 2ogjC1 ALA 330 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 2ogjC1 ALA 330 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 2ogjC1 SER 331 H 0.03 0.46 -0.26 -0.55 8.46 8.15 2ogjC1 SER 331 HA 0.03 0.05 0.49 -0.75 4.49 4.31 2ogjC1 SER 331 HB2 0.09 -0.06 0.12 -0.04 3.95 4.05 2ogjC1 SER 331 HB3 0.06 -0.04 0.05 -0.04 3.93 3.96 2ogjC1 VAL 332 H 0.10 0.33 -0.54 -0.55 8.24 7.58 2ogjC1 VAL 332 HA 0.07 0.13 0.58 -0.75 4.13 4.16 2ogjC1 VAL 332 HB 0.12 0.08 0.07 -0.04 2.12 2.35 2ogjC1 VAL 332 HG13 0.16 0.00 -0.06 -0.04 0.97 1.03 2ogjC1 VAL 332 HG23 0.25 0.03 -0.01 -0.04 0.95 1.19 2ogjC1 ILE 333 H 0.01 0.29 -0.08 -0.55 8.25 7.93 2ogjC1 ILE 333 HA -0.10 0.18 0.65 -0.75 4.18 4.16 2ogjC1 ILE 333 HB -0.08 -0.01 0.04 -0.04 1.89 1.80 2ogjC1 ILE 333 HG12 -0.01 0.10 0.00 -0.04 1.49 1.54 2ogjC1 ILE 333 HG13 -0.02 0.05 -0.34 -0.04 1.21 0.85 2ogjC1 ILE 333 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.61 2ogjC1 ILE 333 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 2ogjC1 ARG 334 H 0.00 0.05 -0.80 -0.55 8.46 7.16 2ogjC1 ARG 334 HA 0.00 0.01 0.29 -0.75 4.34 3.88 2ogjC1 ARG 334 HB2 -0.02 0.10 0.16 -0.04 1.90 2.10 2ogjC1 ARG 334 HB3 -0.01 -0.10 0.09 -0.04 1.80 1.74 2ogjC1 ARG 334 HG2 -0.00 0.12 -0.17 -0.04 1.67 1.57 2ogjC1 ARG 334 HG3 -0.02 0.06 -0.38 -0.04 1.67 1.29 2ogjC1 ARG 334 HD2 -0.00 -0.07 -0.00 -0.04 3.22 3.11 2ogjC1 ARG 334 HD3 -0.00 -0.06 -0.00 -0.04 3.22 3.11 2ogjC1 LEU 335 H -0.01 0.78 0.11 -0.55 8.37 8.71 2ogjC1 LEU 335 HA -0.02 0.17 0.78 -0.75 4.35 4.52 2ogjC1 LEU 335 HB2 -0.02 0.08 -0.15 -0.04 1.64 1.51 2ogjC1 LEU 335 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 2ogjC1 LEU 335 HG -0.03 -0.11 -0.03 -0.04 1.64 1.43 2ogjC1 LEU 335 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 2ogjC1 LEU 335 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2ogjC1 ASP 336 H -0.03 0.19 0.02 -0.55 8.40 8.03 2ogjC1 ASP 336 HA -0.02 0.27 0.75 -0.75 4.63 4.88 2ogjC1 ASP 336 HB2 -0.02 0.00 0.07 -0.04 2.71 2.71 2ogjC1 ASP 336 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 2ogjC1 ALA 347 HA 0.07 -0.14 0.26 -0.75 4.34 3.78 2ogjC1 ALA 347 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 2ogjC1 ASP 348 H -0.56 0.22 0.20 -0.55 8.40 7.71 2ogjC1 ASP 348 HA -0.08 0.37 0.98 -0.75 4.63 5.15 2ogjC1 ASP 348 HB2 -0.12 0.02 -0.37 -0.04 2.71 2.20 2ogjC1 ASP 348 HB3 -0.22 -0.04 0.06 -0.04 2.70 2.46 2ogjC1 PHE 349 H 0.11 0.38 0.32 -0.55 8.34 8.60 2ogjC1 PHE 349 HA 0.05 0.26 1.13 -0.75 4.62 5.30 2ogjC1 PHE 349 HB2 0.04 -0.06 -0.03 -0.04 3.15 3.06 2ogjC1 PHE 349 HB3 0.09 -0.04 0.03 -0.04 3.06 3.10 2ogjC1 PHE 349 HD2 0.15 -0.02 -0.15 -0.04 7.28 7.22 2ogjC1 PHE 349 HE2 0.15 0.08 -0.13 -0.04 7.38 7.44 2ogjC1 PHE 349 HZ 0.08 0.00 -0.95 -0.04 7.32 6.41 2ogjC1 THR 350 H 0.23 0.45 0.18 -0.55 8.28 8.59 2ogjC1 THR 350 HA -0.11 0.28 0.86 -0.75 4.39 4.67 2ogjC1 THR 350 HB -0.37 0.07 -0.06 -0.04 4.32 3.91 2ogjC1 THR 350 HG23 -1.70 -0.01 -0.07 -0.04 1.22 -0.60 2ogjC1 VAL 351 H 0.08 0.35 0.23 -0.55 8.24 8.36 2ogjC1 VAL 351 HA 0.24 0.14 0.81 -0.75 4.13 4.58 2ogjC1 VAL 351 HB 0.13 0.23 -0.02 -0.04 2.12 2.41 2ogjC1 VAL 351 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 2ogjC1 VAL 351 HG23 0.22 -0.03 0.12 -0.04 0.95 1.22 2ogjC1 PHE 352 H 0.06 0.21 0.00 -0.55 8.34 8.06 2ogjC1 PHE 352 HA 0.17 0.36 0.89 -0.75 4.62 5.28 2ogjC1 PHE 352 HB2 0.42 -0.20 -0.09 -0.04 3.15 3.24 2ogjC1 PHE 352 HB3 0.18 -0.00 -0.33 -0.04 3.06 2.87 2ogjC1 PHE 352 HD2 0.28 -0.02 -0.22 -0.04 7.28 7.28 2ogjC1 PHE 352 HE2 0.20 0.01 -0.10 -0.04 7.38 7.45 2ogjC1 PHE 352 HZ 0.17 0.00 -0.08 -0.04 7.32 7.37 2ogjC1 ASP 353 H 0.38 0.22 0.13 -0.55 8.40 8.59 2ogjC1 ASP 353 HA 0.47 0.04 0.82 -0.75 4.63 5.21 2ogjC1 ASP 353 HB2 0.15 0.30 -0.12 -0.04 2.71 3.00 2ogjC1 ASP 353 HB3 0.15 -0.05 0.11 -0.04 2.70 2.87 2ogjC1 LEU 354 H 0.23 0.09 0.07 -0.55 8.37 8.22 2ogjC1 LEU 354 HA 0.01 0.18 0.37 -0.75 4.35 4.16 2ogjC1 LEU 354 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 2ogjC1 LEU 354 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 2ogjC1 LEU 354 HG -0.74 -0.07 -0.20 -0.04 1.64 0.59 2ogjC1 LEU 354 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 2ogjC1 LEU 354 HD23 -0.08 0.06 -0.22 -0.04 0.89 0.61 2ogjC1 VAL 355 H 0.06 0.35 0.29 -0.55 8.24 8.40 2ogjC1 VAL 355 HA 0.05 0.18 0.90 -0.75 4.13 4.50 2ogjC1 VAL 355 HB 0.05 -0.18 0.24 -0.04 2.12 2.18 2ogjC1 VAL 355 HG13 0.08 0.08 -0.01 -0.04 0.97 1.08 2ogjC1 VAL 355 HG23 0.07 0.07 -0.00 -0.04 0.95 1.04 2ogjC1 ASP 356 H 0.04 0.13 0.17 -0.55 8.40 8.20 2ogjC1 ASP 356 HA 0.03 0.31 0.86 -0.75 4.63 5.07 2ogjC1 ASP 356 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 2ogjC1 ASP 356 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.65 2ogjC1 ALA 357 H 0.03 0.34 -0.05 -0.55 8.40 8.17 2ogjC1 ALA 357 HA 0.03 0.02 0.19 -0.75 4.34 3.82 2ogjC1 ALA 357 HB3 0.05 0.10 0.12 -0.04 1.41 1.64 2ogjC1 ARG 373 HA 0.04 0.10 0.29 -0.75 4.34 4.01 2ogjC1 ARG 373 HB2 0.01 -0.07 -0.08 -0.04 1.90 1.71 2ogjC1 ARG 373 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2ogjC1 ARG 373 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 2ogjC1 ARG 373 HG3 0.03 -0.02 0.14 -0.04 1.67 1.77 2ogjC1 ARG 373 HD2 0.05 -0.03 -0.09 -0.04 3.22 3.12 2ogjC1 ARG 373 HD3 0.05 0.02 -0.06 -0.04 3.22 3.19 2ogjC1 LEU 374 H 0.05 0.17 0.06 -0.55 8.37 8.11 2ogjC1 LEU 374 HA 0.13 0.14 0.67 -0.75 4.35 4.53 2ogjC1 LEU 374 HB2 0.18 -0.00 0.03 -0.04 1.64 1.81 2ogjC1 LEU 374 HB3 0.13 0.10 -0.22 -0.04 1.64 1.60 2ogjC1 LEU 374 HG 0.12 0.02 -0.22 -0.04 1.64 1.52 2ogjC1 LEU 374 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 2ogjC1 LEU 374 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 2ogjC1 PHE 375 H 0.47 0.22 0.08 -0.55 8.34 8.55 2ogjC1 PHE 375 HA 0.25 0.01 0.39 -0.75 4.62 4.52 2ogjC1 PHE 375 HB2 0.04 0.05 0.01 -0.04 3.15 3.21 2ogjC1 PHE 375 HB3 0.25 -0.04 -0.10 -0.04 3.06 3.13 2ogjC1 PHE 375 HD2 0.00 0.02 -0.01 -0.04 7.28 7.26 2ogjC1 PHE 375 HE2 -0.26 -0.00 -0.07 -0.04 7.38 7.01 2ogjC1 PHE 375 HZ -0.42 -0.07 -0.06 -0.04 7.32 6.73 2ogjC1 GLU 376 H 0.49 0.02 -0.05 -0.55 8.60 8.52 2ogjC1 GLU 376 HA 0.24 0.18 0.84 -0.75 4.29 4.80 2ogjC1 GLU 376 HB2 0.21 -0.06 0.16 -0.04 2.09 2.35 2ogjC1 GLU 376 HB3 0.14 0.08 -0.00 -0.04 1.99 2.17 2ogjC1 GLU 376 HG2 0.17 0.03 -0.37 -0.04 2.34 2.13 2ogjC1 GLU 376 HG3 0.12 -0.01 -0.03 -0.04 2.34 2.38 2ogjC1 PRO 377 HA 0.02 0.07 0.41 -0.51 4.44 4.42 2ogjC1 PRO 377 HB2 -0.05 -0.03 -0.45 -0.04 2.28 1.70 2ogjC1 PRO 377 HB3 -0.02 0.09 -0.12 -0.04 2.02 1.92 2ogjC1 PRO 377 HG2 0.08 0.00 -0.15 -0.04 2.03 1.92 2ogjC1 PRO 377 HG3 0.15 0.04 -0.14 -0.04 2.03 2.04 2ogjC1 PRO 377 HD2 0.19 0.08 0.15 -0.04 3.68 4.06 2ogjC1 PRO 377 HD3 0.34 0.06 -0.05 -0.04 3.65 3.96 2ogjC1 ARG 378 H 0.04 0.52 0.37 -0.55 8.46 8.83 2ogjC1 ARG 378 HA -0.08 0.24 0.95 -0.75 4.34 4.70 2ogjC1 ARG 378 HB2 0.18 0.16 0.11 -0.04 1.90 2.31 2ogjC1 ARG 378 HB3 0.23 -0.07 -0.04 -0.04 1.80 1.88 2ogjC1 ARG 378 HG2 0.14 0.07 -0.18 -0.04 1.67 1.67 2ogjC1 ARG 378 HG3 0.15 0.01 -0.10 -0.04 1.67 1.68 2ogjC1 ARG 378 HD2 0.09 -0.04 -0.00 -0.04 3.22 3.23 2ogjC1 ARG 378 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 2ogjC1 TYR 379 H 0.13 0.23 0.33 -0.55 8.29 8.43 2ogjC1 TYR 379 HA -0.01 0.30 1.00 -0.75 4.56 5.10 2ogjC1 TYR 379 HB2 0.00 -0.05 -0.03 -0.04 3.06 2.94 2ogjC1 TYR 379 HB3 0.00 -0.01 -0.06 -0.04 2.98 2.87 2ogjC1 TYR 379 HD2 0.01 -0.04 -0.24 -0.04 7.15 6.84 2ogjC1 TYR 379 HE2 0.00 0.00 -0.11 -0.04 6.85 6.71 2ogjC1 ALA 380 H 0.12 0.38 0.33 -0.55 8.40 8.69 2ogjC1 ALA 380 HA 0.01 0.29 0.93 -0.75 4.34 4.82 2ogjC1 ALA 380 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 2ogjC1 VAL 381 H 0.11 0.44 0.18 -0.55 8.24 8.42 2ogjC1 VAL 381 HA 0.09 0.53 1.12 -0.75 4.13 5.11 2ogjC1 VAL 381 HB 0.32 -0.08 0.07 -0.04 2.12 2.39 2ogjC1 VAL 381 HG13 0.12 -0.00 -0.30 -0.04 0.97 0.74 2ogjC1 VAL 381 HG23 0.07 -0.00 -0.30 -0.04 0.95 0.68 2ogjC1 ILE 382 H 0.05 0.65 0.11 -0.55 8.25 8.51 2ogjC1 ILE 382 HA 0.03 0.31 1.04 -0.75 4.18 4.81 2ogjC1 ILE 382 HB 0.02 -0.01 0.20 -0.04 1.89 2.06 2ogjC1 ILE 382 HG12 0.02 -0.11 -0.17 -0.04 1.49 1.19 2ogjC1 ILE 382 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 2ogjC1 ILE 382 HG23 0.00 0.05 0.02 -0.04 0.93 0.96 2ogjC1 ILE 382 HD13 -0.00 0.04 -0.08 -0.04 0.88 0.79 2ogjC1 GLY 383 H 0.06 0.50 -0.01 -0.55 8.43 8.44 2ogjC1 GLY 383 HA2 0.05 -0.04 0.38 -0.51 4.01 3.89 2ogjC1 GLY 383 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 2ogjC1 ALA 384 H 0.05 0.12 -0.04 -0.55 8.40 7.98 2ogjC1 ALA 384 HA 0.03 0.02 0.20 -0.75 4.34 3.83 2ogjC1 ALA 384 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 2ogjC1 GLU 385 H 0.05 -0.02 -0.88 -0.55 8.60 7.20 2ogjC1 GLU 385 HA 0.03 0.13 0.76 -0.75 4.29 4.46 2ogjC1 GLU 385 HB2 0.02 0.26 -0.15 -0.04 2.09 2.18 2ogjC1 GLU 385 HB3 0.03 -0.11 0.09 -0.04 1.99 1.96 2ogjC1 GLU 385 HG2 0.03 -0.06 -0.18 -0.04 2.34 2.09 2ogjC1 GLU 385 HG3 0.02 0.02 0.04 -0.04 2.34 2.39 2ogjC1 ALA 386 H 0.05 0.21 0.02 -0.55 8.40 8.13 2ogjC1 ALA 386 HA 0.10 0.48 1.06 -0.75 4.34 5.23 2ogjC1 ALA 386 HB3 0.09 -0.01 -0.02 -0.04 1.41 1.43 2ogjC1 ILE 387 H 0.10 0.54 0.36 -0.55 8.25 8.71 2ogjC1 ILE 387 HA 0.05 0.18 0.94 -0.75 4.18 4.60 2ogjC1 ILE 387 HB 0.02 -0.04 -0.07 -0.04 1.89 1.76 2ogjC1 ILE 387 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.31 2ogjC1 ILE 387 HG13 0.03 0.07 -0.20 -0.04 1.21 1.07 2ogjC1 ILE 387 HG23 0.00 0.00 -0.23 -0.04 0.93 0.66 2ogjC1 ILE 387 HD13 0.04 -0.04 -0.33 -0.04 0.88 0.51 2ogjC1 ALA 388 H -0.02 0.13 0.09 -0.55 8.40 8.06 2ogjC1 ALA 388 HA -0.36 0.18 0.57 -0.75 4.34 3.97 2ogjC1 ALA 388 HB3 -0.09 -0.00 0.14 -0.04 1.41 1.41 2ogjC1 ALA 389 H -0.20 0.30 0.18 -0.55 8.40 8.14 2ogjC1 ALA 389 HA -0.04 0.08 0.18 -0.75 4.34 3.80 2ogjC1 ALA 389 HB3 -0.07 -0.06 -0.54 -0.04 1.41 0.70 2ogjC1 SER 390 H 0.01 0.43 0.12 -0.55 8.46 8.47 2ogjC1 SER 390 HA 0.01 0.08 0.53 -0.75 4.49 4.36 2ogjC1 SER 390 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.86 2ogjC1 SER 390 HB3 -0.03 0.10 -0.01 -0.04 3.93 3.94 2ogjC1 ARG 391 H 0.07 0.12 0.12 -0.55 8.46 8.21 2ogjC1 ARG 391 HA 0.12 -0.04 0.38 -0.75 4.34 4.04 2ogjC1 ARG 391 HB2 0.11 -0.01 0.10 -0.04 1.90 2.06 2ogjC1 ARG 391 HB3 0.14 -0.05 0.13 -0.04 1.80 1.98 2ogjC1 ARG 391 HG2 0.06 -0.03 0.13 -0.04 1.67 1.78 2ogjC1 ARG 391 HG3 0.02 0.08 -0.06 -0.04 1.67 1.67 2ogjC1 ARG 391 HD2 0.14 0.06 0.08 -0.04 3.22 3.46 2ogjC1 ARG 391 HD3 0.08 0.01 0.02 -0.04 3.22 3.29 2ogjC1 TYR 392 H 0.21 -0.04 0.09 -0.55 8.29 8.00 2ogjC1 TYR 392 HA -0.03 0.10 0.43 -0.75 4.56 4.31 2ogjC1 TYR 392 HB2 0.06 0.07 0.04 -0.04 3.06 3.19 2ogjC1 TYR 392 HB3 0.06 -0.10 -0.09 -0.04 2.98 2.82 2ogjC1 TYR 392 HD2 0.04 0.00 -0.03 -0.04 7.15 7.12 2ogjC1 TYR 392 HE2 0.12 0.04 0.02 -0.04 6.85 6.99 2ogjC1 ILE 393 H -1.02 0.08 0.06 -0.55 8.25 6.82 2ogjC1 ILE 393 HA -0.54 0.27 0.76 -0.75 4.18 3.92 2ogjC1 ILE 393 HB -0.32 -0.02 0.06 -0.04 1.89 1.57 2ogjC1 ILE 393 HG12 -0.17 0.00 0.00 -0.04 1.49 1.29 2ogjC1 ILE 393 HG13 -0.22 0.07 -0.01 -0.04 1.21 1.00 2ogjC1 ILE 393 HG23 -0.20 0.03 -0.09 -0.04 0.93 0.63 2ogjC1 ILE 393 HD13 -0.45 -0.01 0.07 -0.04 0.88 0.46