============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 7 1.000 101.123 37.148 55.598 -99.200 -91.000 TYR 13 0.840 97.063 51.817 57.674 -99.200 -91.000 TYR 17 0.840 92.726 53.815 57.036 -99.200 -91.000 HIS 18 0.900 92.410 52.964 47.999 -99.200 -91.000 TYR 24 0.840 104.981 47.542 56.354 -99.200 -91.000 TRP 35 1.040 118.619 47.070 56.111 -99.200 -91.000 TRP6 35 1.020 117.704 46.474 54.008 -99.200 -91.000 PHE 56 1.000 106.227 40.460 43.225 -99.200 -91.000 TRP 71 1.040 100.785 42.819 40.640 -99.200 -91.000 TRP6 71 1.020 99.180 42.053 42.202 -99.200 -91.000 TYR 78 0.840 112.677 42.938 60.224 -99.200 -91.000 PHE 82 1.000 121.232 38.452 59.467 -99.200 -91.000 TYR 90 0.840 100.985 47.410 48.442 -99.200 -91.000 TRP 94 1.040 93.551 49.988 45.832 -99.200 -91.000 TRP6 94 1.020 95.531 50.526 47.008 -99.200 -91.000 TYR 97 0.840 96.881 37.311 44.398 -99.200 -91.000 HIS 102 0.900 112.991 34.612 49.484 -99.200 -91.000 TYR 103 0.840 109.292 37.374 47.154 -99.200 -91.000 PHE 106 1.000 103.521 35.086 44.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1xA1 ALA 1 HA -0.02 -0.00 0.16 -0.75 4.34 3.72 1x1xA1 ALA 1 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.26 1x1xA1 GLN 2 H -0.03 0.11 0.05 -0.55 8.47 8.06 1x1xA1 GLN 2 HA -0.02 -0.04 0.35 -0.75 4.36 3.89 1x1xA1 GLN 2 HB2 -0.01 0.28 0.36 -0.04 2.15 2.74 1x1xA1 GLN 2 HB3 -0.00 -0.07 0.10 -0.04 2.02 2.00 1x1xA1 GLN 2 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 1x1xA1 GLN 2 HG3 -0.01 0.04 -0.41 -0.04 2.39 1.97 1x1xA1 GLN 2 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 1x1xA1 GLN 2 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1x1xA1 VAL 3 H -0.04 0.05 0.07 -0.55 8.24 7.77 1x1xA1 VAL 3 HA -0.08 0.10 0.44 -0.75 4.13 3.83 1x1xA1 VAL 3 HB -0.06 -0.07 0.11 -0.04 2.12 2.05 1x1xA1 VAL 3 HG13 -0.11 -0.02 -0.31 -0.04 0.97 0.49 1x1xA1 VAL 3 HG23 -0.08 0.03 0.05 -0.04 0.95 0.90 1x1xA1 ILE 4 H -0.09 0.23 0.14 -0.55 8.25 7.98 1x1xA1 ILE 4 HA -0.01 0.09 0.82 -0.75 4.18 4.33 1x1xA1 ILE 4 HB -0.08 -0.00 0.18 -0.04 1.89 1.95 1x1xA1 ILE 4 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.39 1x1xA1 ILE 4 HG13 -0.02 0.19 -0.16 -0.04 1.21 1.18 1x1xA1 ILE 4 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.73 1x1xA1 ILE 4 HD13 0.08 0.00 0.00 -0.04 0.88 0.93 1x1xA1 ASN 5 H -0.02 0.13 0.03 -0.55 8.53 8.13 1x1xA1 ASN 5 HA 0.08 0.25 0.68 -0.75 4.76 5.02 1x1xA1 ASN 5 HB2 -0.04 -0.05 0.16 -0.04 2.88 2.91 1x1xA1 ASN 5 HB3 -0.13 0.15 -0.29 -0.04 2.79 2.48 1x1xA1 ASN 5 HD21 -0.06 0.01 -0.25 -0.04 7.03 6.69 1x1xA1 ASN 5 HD22 -0.04 0.15 -0.04 -0.04 7.74 7.76 1x1xA1 THR 6 H 0.01 0.09 0.10 -0.55 8.28 7.93 1x1xA1 THR 6 HA -0.12 0.24 0.88 -0.75 4.39 4.63 1x1xA1 THR 6 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1x1xA1 THR 6 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.21 1x1xA1 PHE 7 H -0.03 0.22 0.13 -0.55 8.34 8.10 1x1xA1 PHE 7 HA 0.06 0.13 0.34 -0.75 4.62 4.39 1x1xA1 PHE 7 HB2 0.04 -0.03 0.13 -0.04 3.15 3.25 1x1xA1 PHE 7 HB3 0.04 0.09 -0.05 -0.04 3.06 3.11 1x1xA1 PHE 7 HD2 0.04 0.01 0.01 -0.04 7.28 7.31 1x1xA1 PHE 7 HE2 0.02 0.12 -0.07 -0.04 7.38 7.41 1x1xA1 PHE 7 HZ -0.00 0.05 0.01 -0.04 7.32 7.33 1x1xA1 ASP 8 H 0.17 0.09 -0.09 -0.55 8.40 8.03 1x1xA1 ASP 8 HA 0.12 0.18 0.55 -0.75 4.63 4.72 1x1xA1 ASP 8 HB2 0.09 -0.03 0.05 -0.04 2.71 2.77 1x1xA1 ASP 8 HB3 0.07 0.08 -0.00 -0.04 2.70 2.81 1x1xA1 GLY 9 H 0.08 -0.02 -0.29 -0.55 8.43 7.65 1x1xA1 GLY 9 HA2 0.09 0.15 0.44 -0.51 4.01 4.19 1x1xA1 GLY 9 HA3 0.07 -0.02 0.28 -0.51 4.01 3.84 1x1xA1 VAL 10 H 0.08 0.53 -0.12 -0.55 8.24 8.18 1x1xA1 VAL 10 HA 0.07 0.10 0.40 -0.75 4.13 3.94 1x1xA1 VAL 10 HB 0.06 0.05 -0.02 -0.04 2.12 2.17 1x1xA1 VAL 10 HG13 -0.12 0.01 -0.14 -0.04 0.97 0.68 1x1xA1 VAL 10 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 1x1xA1 ALA 11 H 0.12 0.37 -0.26 -0.55 8.40 8.07 1x1xA1 ALA 11 HA 0.11 0.03 0.33 -0.75 4.34 4.06 1x1xA1 ALA 11 HB3 0.12 0.01 0.07 -0.04 1.41 1.56 1x1xA1 ASP 12 H 0.09 0.54 -0.20 -0.55 8.40 8.29 1x1xA1 ASP 12 HA 0.01 0.03 0.38 -0.75 4.63 4.30 1x1xA1 ASP 12 HB2 0.08 0.08 0.18 -0.04 2.71 3.01 1x1xA1 ASP 12 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 1x1xA1 TYR 13 H 0.20 0.49 -0.19 -0.55 8.29 8.24 1x1xA1 TYR 13 HA 0.12 -0.00 0.39 -0.75 4.56 4.31 1x1xA1 TYR 13 HB2 0.09 0.10 0.16 -0.04 3.06 3.37 1x1xA1 TYR 13 HB3 0.06 0.05 0.13 -0.04 2.98 3.18 1x1xA1 TYR 13 HD2 0.10 0.15 -0.15 -0.04 7.15 7.20 1x1xA1 TYR 13 HE2 -0.02 0.07 -0.17 -0.04 6.85 6.68 1x1xA1 LEU 14 H 0.14 0.70 -0.19 -0.55 8.37 8.47 1x1xA1 LEU 14 HA 0.07 0.05 0.30 -0.75 4.35 4.02 1x1xA1 LEU 14 HB2 0.08 0.12 0.13 -0.04 1.64 1.92 1x1xA1 LEU 14 HB3 0.17 -0.06 -0.12 -0.04 1.64 1.60 1x1xA1 LEU 14 HG -0.10 0.11 -0.06 -0.04 1.64 1.55 1x1xA1 LEU 14 HD13 -0.22 -0.05 -0.22 -0.04 0.93 0.39 1x1xA1 LEU 14 HD23 -0.38 -0.00 -0.31 -0.04 0.89 0.16 1x1xA1 GLN 15 H -0.02 0.46 -0.23 -0.55 8.47 8.13 1x1xA1 GLN 15 HA -0.20 0.08 0.56 -0.75 4.36 4.05 1x1xA1 GLN 15 HB2 -0.07 0.06 0.11 -0.04 2.15 2.21 1x1xA1 GLN 15 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.94 1x1xA1 GLN 15 HG2 0.14 -0.04 -0.04 -0.04 2.40 2.41 1x1xA1 GLN 15 HG3 0.07 0.19 0.03 -0.04 2.39 2.63 1x1xA1 GLN 15 HE21 0.12 -0.10 0.09 -0.04 6.97 7.03 1x1xA1 GLN 15 HE22 0.23 0.16 0.08 -0.04 7.69 8.11 1x1xA1 THR 16 H -0.32 0.45 -0.09 -0.55 8.28 7.77 1x1xA1 THR 16 HA -0.51 0.10 0.70 -0.75 4.39 3.93 1x1xA1 THR 16 HB -1.05 0.02 0.10 -0.04 4.32 3.35 1x1xA1 THR 16 HG23 -1.00 -0.02 -0.02 -0.04 1.22 0.13 1x1xA1 TYR 17 H -0.40 0.57 0.04 -0.55 8.29 7.95 1x1xA1 TYR 17 HA -0.31 0.19 0.93 -0.75 4.56 4.62 1x1xA1 TYR 17 HB2 -0.35 0.10 -0.00 -0.04 3.06 2.76 1x1xA1 TYR 17 HB3 -0.21 -0.04 0.08 -0.04 2.98 2.78 1x1xA1 TYR 17 HD2 -0.87 0.04 -0.00 -0.04 7.15 6.28 1x1xA1 TYR 17 HE2 -0.33 -0.04 -0.04 -0.04 6.85 6.40 1x1xA1 HIS 18 H -0.37 0.22 -0.17 -0.55 8.41 7.55 1x1xA1 HIS 18 HA -1.26 0.23 0.40 -0.75 4.63 3.25 1x1xA1 HIS 18 HB2 -0.23 0.08 -0.26 -0.04 3.26 2.80 1x1xA1 HIS 18 HB3 -0.16 -0.07 0.22 -0.04 3.20 3.14 1x1xA1 HIS 18 HD2 -1.54 0.19 0.10 -0.04 6.97 5.68 1x1xA1 HIS 18 HE1 -0.17 -0.06 -0.01 -0.04 7.75 7.46 1x1xA1 LYS 19 H 0.10 0.28 -0.16 -0.55 8.42 8.10 1x1xA1 LYS 19 HA 0.23 -0.02 0.38 -0.75 4.32 4.16 1x1xA1 LYS 19 HB2 0.16 -0.08 0.08 -0.04 1.87 1.99 1x1xA1 LYS 19 HB3 0.18 0.16 -0.00 -0.04 1.79 2.09 1x1xA1 LYS 19 HG2 0.17 0.23 -0.31 -0.04 1.46 1.51 1x1xA1 LYS 19 HG3 0.32 0.03 -0.32 -0.04 1.46 1.44 1x1xA1 LYS 19 HD2 0.13 -0.01 -0.07 -0.04 1.69 1.69 1x1xA1 LYS 19 HD3 0.11 -0.02 -0.05 -0.04 1.68 1.68 1x1xA1 LYS 19 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.90 1x1xA1 LYS 19 HE3 0.06 0.08 -0.03 -0.04 2.99 3.06 1x1xA1 LEU 20 H 0.07 0.07 0.06 -0.55 8.37 8.03 1x1xA1 LEU 20 HA -0.10 0.07 0.46 -0.75 4.35 4.02 1x1xA1 LEU 20 HB2 -0.01 0.01 0.01 -0.04 1.64 1.62 1x1xA1 LEU 20 HB3 -0.17 0.10 0.04 -0.04 1.64 1.57 1x1xA1 LEU 20 HG -0.16 -0.03 -0.08 -0.04 1.64 1.33 1x1xA1 LEU 20 HD13 -0.14 -0.01 -0.18 -0.04 0.93 0.55 1x1xA1 LEU 20 HD23 -0.56 0.00 -0.09 -0.04 0.89 0.21 1x1xA1 PRO 21 HA -0.84 0.12 0.47 -0.51 4.44 3.68 1x1xA1 PRO 21 HB2 -0.08 -0.03 0.06 -0.04 2.28 2.19 1x1xA1 PRO 21 HB3 -0.44 0.05 0.16 -0.04 2.02 1.74 1x1xA1 PRO 21 HG2 -0.12 0.02 0.05 -0.04 2.03 1.93 1x1xA1 PRO 21 HG3 -1.04 0.08 0.04 -0.04 2.03 1.07 1x1xA1 PRO 21 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1x1xA1 PRO 21 HD3 -0.21 0.14 0.18 -0.04 3.65 3.73 1x1xA1 ASP 22 H -0.12 0.16 0.15 -0.55 8.40 8.04 1x1xA1 ASP 22 HA 0.00 0.15 0.38 -0.75 4.63 4.40 1x1xA1 ASP 22 HB2 -0.04 0.03 0.08 -0.04 2.71 2.74 1x1xA1 ASP 22 HB3 -0.02 0.03 0.09 -0.04 2.70 2.76 1x1xA1 ASN 23 H -0.09 -0.01 -0.44 -0.55 8.53 7.44 1x1xA1 ASN 23 HA -0.12 0.21 0.55 -0.75 4.76 4.65 1x1xA1 ASN 23 HB2 -0.24 0.28 0.25 -0.04 2.88 3.13 1x1xA1 ASN 23 HB3 -0.14 -0.02 0.02 -0.04 2.79 2.61 1x1xA1 ASN 23 HD21 -0.36 0.36 0.02 -0.04 7.03 7.01 1x1xA1 ASN 23 HD22 -0.82 -0.02 -0.18 -0.04 7.74 6.69 1x1xA1 TYR 24 H 0.05 0.29 -0.56 -0.55 8.29 7.52 1x1xA1 TYR 24 HA -0.07 0.22 1.05 -0.75 4.56 5.01 1x1xA1 TYR 24 HB2 -0.04 0.14 -0.02 -0.04 3.06 3.11 1x1xA1 TYR 24 HB3 -0.01 -0.06 -0.16 -0.04 2.98 2.71 1x1xA1 TYR 24 HD2 -0.07 0.05 -0.28 -0.04 7.15 6.80 1x1xA1 TYR 24 HE2 -0.06 0.10 0.01 -0.04 6.85 6.86 1x1xA1 ILE 25 H 0.02 0.61 0.36 -0.55 8.25 8.69 1x1xA1 ILE 25 HA 0.04 0.15 0.81 -0.75 4.18 4.42 1x1xA1 ILE 25 HB -0.02 -0.10 -0.00 -0.04 1.89 1.72 1x1xA1 ILE 25 HG12 -0.14 0.06 -0.10 -0.04 1.49 1.28 1x1xA1 ILE 25 HG13 -0.14 -0.08 -0.23 -0.04 1.21 0.72 1x1xA1 ILE 25 HG23 -0.03 0.03 -0.29 -0.04 0.93 0.60 1x1xA1 ILE 25 HD13 -0.12 0.01 -0.20 -0.04 0.88 0.53 1x1xA1 THR 26 H 0.04 0.14 0.18 -0.55 8.28 8.09 1x1xA1 THR 26 HA 0.04 0.09 0.47 -0.75 4.39 4.24 1x1xA1 THR 26 HB 0.06 -0.08 0.14 -0.04 4.32 4.39 1x1xA1 THR 26 HG23 0.06 0.07 0.05 -0.04 1.22 1.35 1x1xA1 LYS 27 H 0.08 0.16 0.17 -0.55 8.42 8.28 1x1xA1 LYS 27 HA 0.10 0.11 0.42 -0.75 4.32 4.20 1x1xA1 LYS 27 HB2 0.16 -0.01 0.11 -0.04 1.87 2.10 1x1xA1 LYS 27 HB3 0.35 0.06 0.04 -0.04 1.79 2.20 1x1xA1 LYS 27 HG2 0.23 0.03 0.05 -0.04 1.46 1.74 1x1xA1 LYS 27 HG3 0.12 -0.07 0.11 -0.04 1.46 1.58 1x1xA1 LYS 27 HD2 0.13 0.01 0.04 -0.04 1.69 1.83 1x1xA1 LYS 27 HD3 0.20 0.03 0.01 -0.04 1.68 1.89 1x1xA1 LYS 27 HE2 0.19 0.01 -0.02 -0.04 2.99 3.13 1x1xA1 LYS 27 HE3 0.14 -0.04 -0.02 -0.04 2.99 3.03 1x1xA1 SER 28 H 0.10 0.06 -0.13 -0.55 8.46 7.94 1x1xA1 SER 28 HA 0.11 0.13 0.45 -0.75 4.49 4.43 1x1xA1 SER 28 HB2 0.07 0.03 0.08 -0.04 3.95 4.10 1x1xA1 SER 28 HB3 0.07 -0.05 0.08 -0.04 3.93 3.98 1x1xA1 GLU 29 H 0.06 0.02 -0.27 -0.55 8.60 7.87 1x1xA1 GLU 29 HA 0.05 0.11 0.42 -0.75 4.29 4.12 1x1xA1 GLU 29 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 1x1xA1 GLU 29 HB3 0.02 0.12 0.01 -0.04 1.99 2.10 1x1xA1 GLU 29 HG2 0.04 0.08 0.02 -0.04 2.34 2.43 1x1xA1 GLU 29 HG3 0.04 -0.16 0.06 -0.04 2.34 2.24 1x1xA1 ALA 30 H 0.05 0.46 -0.26 -0.55 8.40 8.10 1x1xA1 ALA 30 HA 0.01 0.14 0.29 -0.75 4.34 4.02 1x1xA1 ALA 30 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.22 1x1xA1 GLN 31 H 0.24 0.37 -0.31 -0.55 8.47 8.22 1x1xA1 GLN 31 HA 0.24 0.10 0.48 -0.75 4.36 4.42 1x1xA1 GLN 31 HB2 0.21 0.12 0.21 -0.04 2.15 2.65 1x1xA1 GLN 31 HB3 0.11 0.08 0.11 -0.04 2.02 2.28 1x1xA1 GLN 31 HG2 0.05 -0.00 -0.01 -0.04 2.40 2.39 1x1xA1 GLN 31 HG3 0.05 0.16 0.12 -0.04 2.39 2.68 1x1xA1 GLN 31 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 1x1xA1 GLN 31 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1x1xA1 ALA 32 H 0.09 0.44 -0.12 -0.55 8.40 8.27 1x1xA1 ALA 32 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1x1xA1 ALA 32 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 1x1xA1 LEU 33 H 0.09 0.22 -0.81 -0.55 8.37 7.32 1x1xA1 LEU 33 HA 0.05 0.12 0.74 -0.75 4.35 4.50 1x1xA1 LEU 33 HB2 0.07 0.05 0.03 -0.04 1.64 1.74 1x1xA1 LEU 33 HB3 0.04 0.11 0.13 -0.04 1.64 1.88 1x1xA1 LEU 33 HG 0.04 0.15 -0.04 -0.04 1.64 1.74 1x1xA1 LEU 33 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1x1xA1 LEU 33 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1x1xA1 GLY 34 H 0.10 0.60 -0.18 -0.55 8.43 8.40 1x1xA1 GLY 34 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 1x1xA1 GLY 34 HA3 0.07 0.15 0.78 -0.51 4.01 4.50 1x1xA1 TRP 35 H 0.27 0.43 0.11 -0.55 7.97 8.24 1x1xA1 TRP 35 HA 0.00 0.02 0.37 -0.75 4.62 4.26 1x1xA1 TRP 35 HB2 -0.00 0.14 -0.14 -0.04 3.23 3.18 1x1xA1 TRP 35 HB3 0.00 -0.08 -0.47 -0.04 3.23 2.65 1x1xA1 TRP 35 HD1 -0.01 -0.01 -0.29 -0.04 7.22 6.87 1x1xA1 TRP 35 HE1 -0.01 -0.02 -0.08 -0.04 10.20 10.05 1x1xA1 TRP 35 HE3 0.01 0.10 -0.08 -0.04 7.59 7.58 1x1xA1 TRP 35 HZ2 0.01 0.03 0.03 -0.04 7.44 7.46 1x1xA1 TRP 35 HZ3 0.02 -0.03 0.03 -0.04 7.13 7.11 1x1xA1 TRP 35 HH2 0.03 0.02 0.01 -0.04 7.19 7.20 1x1xA1 VAL 36 H -0.17 0.16 0.01 -0.55 8.24 7.69 1x1xA1 VAL 36 HA -0.42 0.19 0.79 -0.75 4.13 3.94 1x1xA1 VAL 36 HB -0.11 -0.02 0.17 -0.04 2.12 2.12 1x1xA1 VAL 36 HG13 -0.13 -0.04 -0.06 -0.04 0.97 0.71 1x1xA1 VAL 36 HG23 -0.07 0.08 -0.19 -0.04 0.95 0.74 1x1xA1 ALA 37 H -1.24 0.29 -0.02 -0.55 8.40 6.89 1x1xA1 ALA 37 HA -0.57 0.01 0.37 -0.75 4.34 3.40 1x1xA1 ALA 37 HB3 -0.58 0.04 0.08 -0.04 1.41 0.90 1x1xA1 SER 38 H -0.18 0.11 -0.24 -0.55 8.46 7.61 1x1xA1 SER 38 HA 0.10 0.11 0.43 -0.75 4.49 4.38 1x1xA1 SER 38 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 1x1xA1 SER 38 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 1x1xA1 LYS 39 H -0.05 0.62 -0.35 -0.55 8.42 8.10 1x1xA1 LYS 39 HA 0.08 0.18 0.74 -0.75 4.32 4.57 1x1xA1 LYS 39 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 1x1xA1 LYS 39 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 1x1xA1 LYS 39 HG2 -0.03 -0.11 -0.11 -0.04 1.46 1.18 1x1xA1 LYS 39 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1x1xA1 LYS 39 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1x1xA1 LYS 39 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 1x1xA1 LYS 39 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1x1xA1 LYS 39 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1x1xA1 GLY 40 H 0.06 0.31 -0.07 -0.55 8.43 8.19 1x1xA1 GLY 40 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1x1xA1 GLY 40 HA3 -1.09 0.04 0.23 -0.51 4.01 2.68 1x1xA1 ASN 41 H 0.12 0.08 -0.25 -0.55 8.53 7.93 1x1xA1 ASN 41 HA 0.03 0.21 0.71 -0.75 4.76 4.96 1x1xA1 ASN 41 HB2 0.06 0.03 0.10 -0.04 2.88 3.03 1x1xA1 ASN 41 HB3 0.03 0.10 -0.09 -0.04 2.79 2.78 1x1xA1 ASN 41 HD21 0.08 0.47 0.12 -0.04 7.03 7.66 1x1xA1 ASN 41 HD22 0.06 0.02 0.00 -0.04 7.74 7.78 1x1xA1 LEU 42 H 0.31 0.17 -0.30 -0.55 8.37 8.01 1x1xA1 LEU 42 HA 0.07 0.07 0.22 -0.75 4.35 3.96 1x1xA1 LEU 42 HB2 -0.54 -0.09 -0.01 -0.04 1.64 0.96 1x1xA1 LEU 42 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.59 1x1xA1 LEU 42 HG -0.20 0.19 -0.39 -0.04 1.64 1.20 1x1xA1 LEU 42 HD13 -0.67 -0.01 -0.12 -0.04 0.93 0.09 1x1xA1 LEU 42 HD23 -0.79 -0.02 -0.20 -0.04 0.89 -0.16 1x1xA1 ALA 43 H 0.11 0.06 -0.20 -0.55 8.40 7.82 1x1xA1 ALA 43 HA 0.03 0.18 0.25 -0.75 4.34 4.04 1x1xA1 ALA 43 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1x1xA1 ASP 44 H 0.04 0.12 -0.42 -0.55 8.40 7.60 1x1xA1 ASP 44 HA 0.01 0.08 0.48 -0.75 4.63 4.44 1x1xA1 ASP 44 HB2 0.04 0.12 0.11 -0.04 2.71 2.94 1x1xA1 ASP 44 HB3 0.02 0.02 0.02 -0.04 2.70 2.71 1x1xA1 VAL 45 H 0.06 0.29 -0.15 -0.55 8.24 7.89 1x1xA1 VAL 45 HA 0.03 0.17 0.78 -0.75 4.13 4.35 1x1xA1 VAL 45 HB 0.07 0.27 0.01 -0.04 2.12 2.43 1x1xA1 VAL 45 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.87 1x1xA1 VAL 45 HG23 0.13 -0.02 -0.31 -0.04 0.95 0.71 1x1xA1 ALA 46 H 0.00 0.22 -0.40 -0.55 8.40 7.68 1x1xA1 ALA 46 HA -0.01 0.13 0.49 -0.75 4.34 4.19 1x1xA1 ALA 46 HB3 -0.05 -0.00 -0.06 -0.04 1.41 1.25 1x1xA1 PRO 47 HA -0.02 -0.03 0.52 -0.51 4.44 4.40 1x1xA1 PRO 47 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1x1xA1 PRO 47 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 1x1xA1 PRO 47 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 1x1xA1 PRO 47 HG3 -0.01 0.24 0.14 -0.04 2.03 2.36 1x1xA1 PRO 47 HD2 -0.01 0.07 0.01 -0.04 3.68 3.71 1x1xA1 PRO 47 HD3 -0.00 0.15 -0.31 -0.04 3.65 3.45 1x1xA1 GLY 48 H -0.03 0.12 0.22 -0.55 8.43 8.19 1x1xA1 GLY 48 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 1x1xA1 GLY 48 HA3 -0.06 0.04 0.42 -0.51 4.01 3.91 1x1xA1 LYS 49 H -0.05 0.34 -0.28 -0.55 8.42 7.88 1x1xA1 LYS 49 HA -0.17 0.36 0.88 -0.75 4.32 4.64 1x1xA1 LYS 49 HB2 -0.12 0.05 -0.06 -0.04 1.87 1.69 1x1xA1 LYS 49 HB3 -0.14 -0.12 -0.08 -0.04 1.79 1.41 1x1xA1 LYS 49 HG2 -0.06 0.19 -0.35 -0.04 1.46 1.19 1x1xA1 LYS 49 HG3 -0.07 -0.10 -0.15 -0.04 1.46 1.11 1x1xA1 LYS 49 HD2 -0.08 -0.05 -0.29 -0.04 1.69 1.23 1x1xA1 LYS 49 HD3 -0.10 0.03 -0.25 -0.04 1.68 1.32 1x1xA1 LYS 49 HE2 -0.04 0.04 -0.14 -0.04 2.99 2.81 1x1xA1 LYS 49 HE3 -0.04 -0.07 -0.11 -0.04 2.99 2.73 1x1xA1 SER 50 H -0.28 0.52 0.36 -0.55 8.46 8.52 1x1xA1 SER 50 HA -0.34 0.05 0.64 -0.75 4.49 4.08 1x1xA1 SER 50 HB2 -0.61 0.04 -0.03 -0.04 3.95 3.31 1x1xA1 SER 50 HB3 -0.12 -0.10 0.02 -0.04 3.93 3.68 1x1xA1 ILE 51 H -0.37 0.06 0.13 -0.55 8.25 7.51 1x1xA1 ILE 51 HA -0.17 0.41 0.65 -0.75 4.18 4.31 1x1xA1 ILE 51 HB -0.16 -0.06 0.16 -0.04 1.89 1.79 1x1xA1 ILE 51 HG12 -0.74 -0.01 0.03 -0.04 1.49 0.73 1x1xA1 ILE 51 HG13 -0.61 -0.03 0.02 -0.04 1.21 0.54 1x1xA1 ILE 51 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1x1xA1 ILE 51 HD13 -0.86 0.01 -0.11 -0.04 0.88 -0.13 1x1xA1 GLY 52 H 0.07 0.54 0.18 -0.55 8.43 8.67 1x1xA1 GLY 52 HA2 0.09 0.01 0.62 -0.51 4.01 4.22 1x1xA1 GLY 52 HA3 0.14 0.12 0.39 -0.51 4.01 4.15 1x1xA1 GLY 53 H 0.12 0.67 0.33 -0.55 8.43 9.00 1x1xA1 GLY 53 HA2 0.20 0.05 0.31 -0.51 4.01 4.07 1x1xA1 GLY 53 HA3 0.11 0.18 0.77 -0.51 4.01 4.56 1x1xA1 ASP 54 H 0.09 0.04 -0.04 -0.55 8.40 7.94 1x1xA1 ASP 54 HA 0.06 0.11 0.62 -0.75 4.63 4.67 1x1xA1 ASP 54 HB2 0.10 -0.02 0.07 -0.04 2.71 2.82 1x1xA1 ASP 54 HB3 0.08 0.14 0.06 -0.04 2.70 2.94 1x1xA1 ILE 55 H 0.04 0.08 0.21 -0.55 8.25 8.03 1x1xA1 ILE 55 HA 0.03 0.22 0.59 -0.75 4.18 4.26 1x1xA1 ILE 55 HB 0.02 -0.08 0.14 -0.04 1.89 1.92 1x1xA1 ILE 55 HG12 -0.01 0.09 0.05 -0.04 1.49 1.58 1x1xA1 ILE 55 HG13 0.01 -0.04 0.13 -0.04 1.21 1.27 1x1xA1 ILE 55 HG23 0.00 0.00 -0.20 -0.04 0.93 0.70 1x1xA1 ILE 55 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 1x1xA1 PHE 56 H 0.18 0.96 0.19 -0.55 8.34 9.12 1x1xA1 PHE 56 HA -0.02 0.08 0.75 -0.75 4.62 4.68 1x1xA1 PHE 56 HB2 0.04 0.02 -0.31 -0.04 3.15 2.85 1x1xA1 PHE 56 HB3 0.09 -0.01 -0.26 -0.04 3.06 2.83 1x1xA1 PHE 56 HD2 -0.16 0.07 -0.11 -0.04 7.28 7.04 1x1xA1 PHE 56 HE2 -0.48 0.05 -0.09 -0.04 7.38 6.82 1x1xA1 PHE 56 HZ 0.01 0.05 -0.08 -0.04 7.32 7.27 1x1xA1 SER 57 H -0.35 0.17 0.04 -0.55 8.46 7.77 1x1xA1 SER 57 HA -0.18 0.22 0.54 -0.75 4.49 4.31 1x1xA1 SER 57 HB2 -0.25 -0.04 0.02 -0.04 3.95 3.64 1x1xA1 SER 57 HB3 -0.18 0.07 0.05 -0.04 3.93 3.82 1x1xA1 ASN 58 H -1.94 0.01 -0.39 -0.55 8.53 5.66 1x1xA1 ASN 58 HA -0.86 -0.06 0.25 -0.75 4.76 3.34 1x1xA1 ASN 58 HB2 -0.46 0.05 -0.20 -0.04 2.88 2.23 1x1xA1 ASN 58 HB3 -0.28 0.22 -0.19 -0.04 2.79 2.50 1x1xA1 ASN 58 HD21 -0.30 0.53 -0.13 -0.04 7.03 7.09 1x1xA1 ASN 58 HD22 -0.18 0.05 -0.14 -0.04 7.74 7.42 1x1xA1 ARG 59 H -0.45 0.04 -0.13 -0.55 8.46 7.37 1x1xA1 ARG 59 HA -0.18 0.25 0.38 -0.75 4.34 4.04 1x1xA1 ARG 59 HB2 -0.17 -0.02 -0.00 -0.04 1.90 1.66 1x1xA1 ARG 59 HB3 -0.13 0.07 0.04 -0.04 1.80 1.74 1x1xA1 ARG 59 HG2 -0.16 0.09 -0.06 -0.04 1.67 1.50 1x1xA1 ARG 59 HG3 -0.30 -0.18 -0.19 -0.04 1.67 0.95 1x1xA1 ARG 59 HD2 -0.18 -0.00 -0.03 -0.04 3.22 2.97 1x1xA1 ARG 59 HD3 -0.12 0.06 -0.03 -0.04 3.22 3.09 1x1xA1 GLU 60 H -0.13 -0.04 -0.20 -0.55 8.60 7.68 1x1xA1 GLU 60 HA -0.05 0.24 0.74 -0.75 4.29 4.46 1x1xA1 GLU 60 HB2 0.02 -0.11 -0.00 -0.04 2.09 1.95 1x1xA1 GLU 60 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 1x1xA1 GLU 60 HG2 -0.03 -0.12 -0.12 -0.04 2.34 2.03 1x1xA1 GLU 60 HG3 0.04 0.08 -0.01 -0.04 2.34 2.41 1x1xA1 GLY 61 H -0.16 0.13 -0.39 -0.55 8.43 7.47 1x1xA1 GLY 61 HA2 -0.15 0.12 0.26 -0.51 4.01 3.73 1x1xA1 GLY 61 HA3 -0.09 0.11 0.35 -0.51 4.01 3.87 1x1xA1 LYS 62 H -0.15 -0.12 -0.31 -0.55 8.42 7.28 1x1xA1 LYS 62 HA -0.10 0.18 0.37 -0.75 4.32 4.01 1x1xA1 LYS 62 HB2 -0.16 -0.11 -0.07 -0.04 1.87 1.48 1x1xA1 LYS 62 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1x1xA1 LYS 62 HG2 0.04 0.07 -0.07 -0.04 1.46 1.47 1x1xA1 LYS 62 HG3 0.03 -0.10 -0.18 -0.04 1.46 1.17 1x1xA1 LYS 62 HD2 0.47 -0.02 -0.08 -0.04 1.69 2.02 1x1xA1 LYS 62 HD3 0.26 0.04 -0.05 -0.04 1.68 1.89 1x1xA1 LYS 62 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 1x1xA1 LYS 62 HE3 0.08 -0.09 0.00 -0.04 2.99 2.94 1x1xA1 LEU 63 H -0.50 -0.07 -0.22 -0.55 8.37 7.03 1x1xA1 LEU 63 HA -0.77 0.17 0.61 -0.75 4.35 3.60 1x1xA1 LEU 63 HB2 -1.09 -0.06 -0.11 -0.04 1.64 0.34 1x1xA1 LEU 63 HB3 -1.62 0.11 -0.11 -0.04 1.64 -0.02 1x1xA1 LEU 63 HG -1.23 -0.11 -0.15 -0.04 1.64 0.11 1x1xA1 LEU 63 HD13 -1.72 -0.00 -0.16 -0.04 0.93 -0.99 1x1xA1 LEU 63 HD23 -1.57 0.02 -0.20 -0.04 0.89 -0.90 1x1xA1 PRO 64 HA 0.00 0.06 0.45 -0.51 4.44 4.45 1x1xA1 PRO 64 HB2 0.15 0.06 -0.04 -0.04 2.28 2.41 1x1xA1 PRO 64 HB3 0.08 0.03 0.07 -0.04 2.02 2.16 1x1xA1 PRO 64 HG2 0.48 -0.02 0.06 -0.04 2.03 2.51 1x1xA1 PRO 64 HG3 0.31 0.03 0.03 -0.04 2.03 2.36 1x1xA1 PRO 64 HD2 -0.62 -0.01 0.11 -0.04 3.68 3.13 1x1xA1 PRO 64 HD3 -0.18 0.17 0.13 -0.04 3.65 3.73 1x1xA1 GLY 65 H 0.04 0.14 0.19 -0.55 8.43 8.25 1x1xA1 GLY 65 HA2 0.23 0.12 0.67 -0.51 4.01 4.52 1x1xA1 GLY 65 HA3 0.07 0.03 0.29 -0.51 4.01 3.88 1x1xA1 LYS 66 H 0.05 0.30 0.16 -0.55 8.42 8.38 1x1xA1 LYS 66 HA 0.01 0.06 0.49 -0.75 4.32 4.12 1x1xA1 LYS 66 HB2 0.02 0.17 -0.20 -0.04 1.87 1.82 1x1xA1 LYS 66 HB3 -0.02 -0.06 -0.14 -0.04 1.79 1.52 1x1xA1 LYS 66 HG2 -0.03 0.20 -0.14 -0.04 1.46 1.45 1x1xA1 LYS 66 HG3 -0.01 -0.06 0.10 -0.04 1.46 1.45 1x1xA1 LYS 66 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 1x1xA1 LYS 66 HD3 -0.04 -0.03 -0.08 -0.04 1.68 1.49 1x1xA1 LYS 66 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1x1xA1 LYS 66 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1x1xA1 SER 67 H -0.01 0.15 0.13 -0.55 8.46 8.18 1x1xA1 SER 67 HA -0.02 0.03 0.47 -0.75 4.49 4.20 1x1xA1 SER 67 HB2 -0.02 0.02 0.15 -0.04 3.95 4.05 1x1xA1 SER 67 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 1x1xA1 GLY 68 H -0.04 0.13 0.20 -0.55 8.43 8.17 1x1xA1 GLY 68 HA2 -0.06 -0.00 0.35 -0.51 4.01 3.79 1x1xA1 GLY 68 HA3 -0.06 0.13 0.52 -0.51 4.01 4.10 1x1xA1 ARG 69 H -0.09 0.48 -0.38 -0.55 8.46 7.92 1x1xA1 ARG 69 HA -0.24 0.07 0.81 -0.75 4.34 4.23 1x1xA1 ARG 69 HB2 -0.20 0.02 -0.06 -0.04 1.90 1.61 1x1xA1 ARG 69 HB3 -0.12 0.10 0.09 -0.04 1.80 1.83 1x1xA1 ARG 69 HG2 -0.64 -0.01 -0.47 -0.04 1.67 0.52 1x1xA1 ARG 69 HG3 -0.66 -0.21 -0.03 -0.04 1.67 0.73 1x1xA1 ARG 69 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.12 1x1xA1 ARG 69 HD3 -0.61 0.00 -0.11 -0.04 3.22 2.47 1x1xA1 THR 70 H -0.33 0.12 0.27 -0.55 8.28 7.80 1x1xA1 THR 70 HA -0.10 0.22 1.02 -0.75 4.39 4.78 1x1xA1 THR 70 HB -0.08 0.04 0.06 -0.04 4.32 4.30 1x1xA1 THR 70 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.95 1x1xA1 TRP 71 H 0.16 0.24 0.20 -0.55 7.97 8.02 1x1xA1 TRP 71 HA -0.17 0.24 1.01 -0.75 4.62 4.95 1x1xA1 TRP 71 HB2 0.08 0.20 0.11 -0.04 3.23 3.58 1x1xA1 TRP 71 HB3 0.11 -0.02 -0.03 -0.04 3.23 3.25 1x1xA1 TRP 71 HD1 -0.07 0.05 -0.13 -0.04 7.22 7.02 1x1xA1 TRP 71 HE1 -0.09 0.26 -0.19 -0.04 10.20 10.14 1x1xA1 TRP 71 HE3 -0.07 0.02 -0.38 -0.04 7.59 7.12 1x1xA1 TRP 71 HZ2 -0.06 0.20 -0.07 -0.04 7.44 7.46 1x1xA1 TRP 71 HZ3 0.15 0.15 -0.30 -0.04 7.13 7.10 1x1xA1 TRP 71 HH2 0.22 -0.01 -0.16 -0.04 7.19 7.20 1x1xA1 ARG 72 H -0.13 0.62 0.38 -0.55 8.46 8.77 1x1xA1 ARG 72 HA -0.01 0.10 0.87 -0.75 4.34 4.55 1x1xA1 ARG 72 HB2 -1.18 0.08 0.00 -0.04 1.90 0.76 1x1xA1 ARG 72 HB3 -0.35 -0.03 -0.07 -0.04 1.80 1.31 1x1xA1 ARG 72 HG2 -0.06 -0.04 -0.31 -0.04 1.67 1.22 1x1xA1 ARG 72 HG3 -0.18 -0.04 -0.45 -0.04 1.67 0.96 1x1xA1 ARG 72 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.04 1x1xA1 ARG 72 HD3 0.05 0.11 -0.07 -0.04 3.22 3.27 1x1xA1 GLU 73 H 0.03 0.53 0.23 -0.55 8.60 8.84 1x1xA1 GLU 73 HA 0.08 0.41 1.10 -0.75 4.29 5.12 1x1xA1 GLU 73 HB2 0.08 -0.02 0.04 -0.04 2.09 2.15 1x1xA1 GLU 73 HB3 -0.10 -0.04 -0.15 -0.04 1.99 1.66 1x1xA1 GLU 73 HG2 0.19 0.07 -0.16 -0.04 2.34 2.40 1x1xA1 GLU 73 HG3 0.14 -0.08 -0.20 -0.04 2.34 2.16 1x1xA1 ALA 74 H 0.12 0.45 0.35 -0.55 8.40 8.78 1x1xA1 ALA 74 HA 0.08 0.01 0.78 -0.75 4.34 4.45 1x1xA1 ALA 74 HB3 -0.22 0.03 0.00 -0.04 1.41 1.19 1x1xA1 ASP 75 H 0.15 0.67 0.33 -0.55 8.40 9.01 1x1xA1 ASP 75 HA 0.08 0.16 0.64 -0.75 4.63 4.75 1x1xA1 ASP 75 HB2 0.06 0.09 0.21 -0.04 2.71 3.03 1x1xA1 ASP 75 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 1x1xA1 ILE 76 H -0.00 0.48 0.18 -0.55 8.25 8.36 1x1xA1 ILE 76 HA -0.04 0.23 0.85 -0.75 4.18 4.47 1x1xA1 ILE 76 HB -0.46 -0.08 -0.16 -0.04 1.89 1.15 1x1xA1 ILE 76 HG12 -0.04 0.09 -0.42 -0.04 1.49 1.08 1x1xA1 ILE 76 HG13 -0.31 -0.05 -0.27 -0.04 1.21 0.54 1x1xA1 ILE 76 HG23 -1.15 0.01 -0.14 -0.04 0.93 -0.39 1x1xA1 ILE 76 HD13 -0.05 0.01 -0.35 -0.04 0.88 0.46 1x1xA1 ASN 77 H -0.11 0.73 0.29 -0.55 8.53 8.89 1x1xA1 ASN 77 HA -0.07 0.06 0.33 -0.75 4.76 4.32 1x1xA1 ASN 77 HB2 -0.06 0.16 0.13 -0.04 2.88 3.08 1x1xA1 ASN 77 HB3 -0.04 -0.01 0.23 -0.04 2.79 2.93 1x1xA1 ASN 77 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.87 1x1xA1 ASN 77 HD22 -0.04 0.03 -0.05 -0.04 7.74 7.64 1x1xA1 TYR 78 H 0.08 0.07 -0.39 -0.55 8.29 7.50 1x1xA1 TYR 78 HA -0.04 0.11 0.70 -0.75 4.56 4.58 1x1xA1 TYR 78 HB2 -0.03 -0.07 -0.04 -0.04 3.06 2.87 1x1xA1 TYR 78 HB3 -0.07 0.03 -0.05 -0.04 2.98 2.84 1x1xA1 TYR 78 HD2 -0.06 0.02 -0.24 -0.04 7.15 6.83 1x1xA1 TYR 78 HE2 -0.04 0.17 -0.52 -0.04 6.85 6.41 1x1xA1 THR 79 H -0.79 0.07 0.15 -0.55 8.28 7.16 1x1xA1 THR 79 HA -0.22 0.22 0.85 -0.75 4.39 4.49 1x1xA1 THR 79 HB -0.17 0.00 0.01 -0.04 4.32 4.12 1x1xA1 THR 79 HG23 -0.13 0.02 -0.22 -0.04 1.22 0.86 1x1xA1 SER 80 H -0.63 0.21 0.23 -0.55 8.46 7.73 1x1xA1 SER 80 HA -0.27 0.09 0.53 -0.75 4.49 4.08 1x1xA1 SER 80 HB2 -0.09 -0.06 0.13 -0.04 3.95 3.89 1x1xA1 SER 80 HB3 -0.14 0.13 -0.18 -0.04 3.93 3.69 1x1xA1 GLY 81 H -0.03 0.07 0.18 -0.55 8.43 8.10 1x1xA1 GLY 81 HA2 -0.18 0.18 0.44 -0.51 4.01 3.94 1x1xA1 GLY 81 HA3 -0.07 0.09 0.69 -0.51 4.01 4.21 1x1xA1 PHE 82 H 0.11 0.12 0.21 -0.55 8.34 8.23 1x1xA1 PHE 82 HA 0.22 0.00 0.66 -0.75 4.62 4.74 1x1xA1 PHE 82 HB2 0.08 0.01 0.11 -0.04 3.15 3.31 1x1xA1 PHE 82 HB3 0.10 0.05 0.10 -0.04 3.06 3.26 1x1xA1 PHE 82 HD2 0.07 0.01 0.07 -0.04 7.28 7.39 1x1xA1 PHE 82 HE2 0.03 0.04 -0.20 -0.04 7.38 7.21 1x1xA1 PHE 82 HZ 0.03 0.06 -0.09 -0.04 7.32 7.27 1x1xA1 ARG 83 H 0.36 0.05 0.17 -0.55 8.46 8.49 1x1xA1 ARG 83 HA 0.32 0.02 0.42 -0.75 4.34 4.35 1x1xA1 ARG 83 HB2 0.20 -0.00 0.14 -0.04 1.90 2.19 1x1xA1 ARG 83 HB3 0.11 0.06 0.08 -0.04 1.80 2.01 1x1xA1 ARG 83 HG2 -0.23 0.03 0.02 -0.04 1.67 1.45 1x1xA1 ARG 83 HG3 0.26 -0.03 0.10 -0.04 1.67 1.95 1x1xA1 ARG 83 HD2 -0.08 0.01 0.05 -0.04 3.22 3.16 1x1xA1 ARG 83 HD3 -0.20 -0.04 0.03 -0.04 3.22 2.97 1x1xA1 ASN 84 H 0.20 0.03 0.15 -0.55 8.53 8.36 1x1xA1 ASN 84 HA 0.06 0.22 0.67 -0.75 4.76 4.96 1x1xA1 ASN 84 HB2 0.04 -0.12 0.24 -0.04 2.88 3.00 1x1xA1 ASN 84 HB3 0.08 0.11 0.13 -0.04 2.79 3.07 1x1xA1 ASN 84 HD21 0.05 0.49 0.02 -0.04 7.03 7.54 1x1xA1 ASN 84 HD22 0.05 0.08 -0.06 -0.04 7.74 7.76 1x1xA1 SER 85 H 0.01 0.17 0.14 -0.55 8.46 8.23 1x1xA1 SER 85 HA -0.03 0.26 0.89 -0.75 4.49 4.86 1x1xA1 SER 85 HB2 -0.02 -0.18 0.06 -0.04 3.95 3.78 1x1xA1 SER 85 HB3 -0.10 0.08 -0.03 -0.04 3.93 3.84 1x1xA1 ASP 86 H 0.03 0.13 -0.06 -0.55 8.40 7.95 1x1xA1 ASP 86 HA 0.08 0.27 1.09 -0.75 4.63 5.32 1x1xA1 ASP 86 HB2 -0.02 0.26 0.22 -0.04 2.71 3.13 1x1xA1 ASP 86 HB3 0.05 -0.03 0.07 -0.04 2.70 2.75 1x1xA1 ARG 87 H 0.14 0.64 0.43 -0.55 8.46 9.12 1x1xA1 ARG 87 HA 0.07 0.25 0.94 -0.75 4.34 4.85 1x1xA1 ARG 87 HB2 -0.13 -0.09 -0.07 -0.04 1.90 1.58 1x1xA1 ARG 87 HB3 0.05 0.02 -0.07 -0.04 1.80 1.76 1x1xA1 ARG 87 HG2 -0.17 -0.10 -0.82 -0.04 1.67 0.54 1x1xA1 ARG 87 HG3 -0.57 -0.03 -0.24 -0.04 1.67 0.79 1x1xA1 ARG 87 HD2 0.16 -0.06 -0.20 -0.04 3.22 3.08 1x1xA1 ARG 87 HD3 0.07 0.14 -0.08 -0.04 3.22 3.31 1x1xA1 ILE 88 H 0.13 0.69 0.37 -0.55 8.25 8.89 1x1xA1 ILE 88 HA 0.31 0.19 1.01 -0.75 4.18 4.94 1x1xA1 ILE 88 HB 0.20 -0.06 -0.04 -0.04 1.89 1.94 1x1xA1 ILE 88 HG12 0.33 0.00 0.06 -0.04 1.49 1.84 1x1xA1 ILE 88 HG13 0.19 -0.04 -0.09 -0.04 1.21 1.23 1x1xA1 ILE 88 HG23 0.11 0.05 -0.06 -0.04 0.93 0.99 1x1xA1 ILE 88 HD13 0.29 0.00 -0.14 -0.04 0.88 0.99 1x1xA1 LEU 89 H 0.26 0.80 0.32 -0.55 8.37 9.20 1x1xA1 LEU 89 HA 0.14 0.31 1.16 -0.75 4.35 5.21 1x1xA1 LEU 89 HB2 0.08 -0.09 0.02 -0.04 1.64 1.61 1x1xA1 LEU 89 HB3 -0.10 0.04 -0.03 -0.04 1.64 1.51 1x1xA1 LEU 89 HG -0.34 -0.02 -0.20 -0.04 1.64 1.04 1x1xA1 LEU 89 HD13 -0.53 0.02 -0.20 -0.04 0.93 0.17 1x1xA1 LEU 89 HD23 0.18 -0.09 -0.51 -0.04 0.89 0.43 1x1xA1 TYR 90 H 0.02 0.60 0.30 -0.55 8.29 8.66 1x1xA1 TYR 90 HA 0.30 0.41 1.09 -0.75 4.56 5.60 1x1xA1 TYR 90 HB2 0.12 0.10 -0.04 -0.04 3.06 3.20 1x1xA1 TYR 90 HB3 0.21 -0.03 -0.18 -0.04 2.98 2.93 1x1xA1 TYR 90 HD2 0.01 0.04 -0.29 -0.04 7.15 6.87 1x1xA1 TYR 90 HE2 0.04 -0.00 -0.25 -0.04 6.85 6.59 1x1xA1 SER 91 H -0.30 0.38 0.25 -0.55 8.46 8.24 1x1xA1 SER 91 HA -0.89 0.33 0.92 -0.75 4.49 4.10 1x1xA1 SER 91 HB2 -1.26 -0.04 0.07 -0.04 3.95 2.68 1x1xA1 SER 91 HB3 -3.08 0.07 -0.01 -0.04 3.93 0.87 1x1xA1 SER 92 H -0.66 0.22 0.30 -0.55 8.46 7.76 1x1xA1 SER 92 HA -0.85 0.16 0.48 -0.75 4.49 3.52 1x1xA1 SER 92 HB2 -0.33 0.08 0.10 -0.04 3.95 3.76 1x1xA1 SER 92 HB3 -0.33 0.04 0.20 -0.04 3.93 3.80 1x1xA1 ASP 93 H -0.60 -0.01 -0.27 -0.55 8.40 6.98 1x1xA1 ASP 93 HA -0.35 0.28 0.81 -0.75 4.63 4.61 1x1xA1 ASP 93 HB2 -0.09 0.05 0.14 -0.04 2.71 2.76 1x1xA1 ASP 93 HB3 -0.18 0.04 -0.01 -0.04 2.70 2.51 1x1xA1 TRP 94 H -1.26 0.38 -0.63 -0.55 7.97 5.91 1x1xA1 TRP 94 HA -0.02 0.11 0.23 -0.75 4.62 4.19 1x1xA1 TRP 94 HB2 -0.03 0.08 -0.08 -0.04 3.23 3.16 1x1xA1 TRP 94 HB3 0.01 -0.03 0.08 -0.04 3.23 3.24 1x1xA1 TRP 94 HD1 -0.17 -0.02 -0.22 -0.04 7.22 6.77 1x1xA1 TRP 94 HE1 -0.56 -0.02 0.04 -0.04 10.20 9.63 1x1xA1 TRP 94 HE3 0.03 -0.11 -0.14 -0.04 7.59 7.32 1x1xA1 TRP 94 HZ2 -0.25 -0.01 0.06 -0.04 7.44 7.21 1x1xA1 TRP 94 HZ3 -0.00 -0.12 -0.18 -0.04 7.13 6.79 1x1xA1 TRP 94 HH2 0.05 0.12 -0.14 -0.04 7.19 7.18 1x1xA1 LEU 95 H -0.19 -0.06 -0.10 -0.55 8.37 7.48 1x1xA1 LEU 95 HA 0.14 0.18 0.70 -0.75 4.35 4.62 1x1xA1 LEU 95 HB2 -0.01 -0.13 0.07 -0.04 1.64 1.52 1x1xA1 LEU 95 HB3 0.48 0.03 -0.03 -0.04 1.64 2.07 1x1xA1 LEU 95 HG 0.15 0.04 -0.00 -0.04 1.64 1.79 1x1xA1 LEU 95 HD13 -0.01 -0.01 -0.24 -0.04 0.93 0.64 1x1xA1 LEU 95 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 1x1xA1 ILE 96 H 0.13 0.36 0.21 -0.55 8.25 8.41 1x1xA1 ILE 96 HA 0.39 0.38 1.22 -0.75 4.18 5.42 1x1xA1 ILE 96 HB 0.12 -0.13 0.06 -0.04 1.89 1.90 1x1xA1 ILE 96 HG12 0.22 0.07 -0.30 -0.04 1.49 1.44 1x1xA1 ILE 96 HG13 0.17 0.02 -0.07 -0.04 1.21 1.29 1x1xA1 ILE 96 HG23 0.21 -0.00 -0.09 -0.04 0.93 1.02 1x1xA1 ILE 96 HD13 0.33 0.02 -0.20 -0.04 0.88 1.00 1x1xA1 TYR 97 H 0.44 0.79 0.42 -0.55 8.29 9.39 1x1xA1 TYR 97 HA 0.09 0.19 1.06 -0.75 4.56 5.15 1x1xA1 TYR 97 HB2 0.00 -0.01 -0.02 -0.04 3.06 2.99 1x1xA1 TYR 97 HB3 0.09 -0.04 -0.02 -0.04 2.98 2.97 1x1xA1 TYR 97 HD2 0.20 -0.04 -0.41 -0.04 7.15 6.85 1x1xA1 TYR 97 HE2 0.18 0.03 -0.10 -0.04 6.85 6.91 1x1xA1 LYS 98 H 0.20 0.41 0.39 -0.55 8.42 8.86 1x1xA1 LYS 98 HA 0.17 0.24 1.03 -0.75 4.32 5.00 1x1xA1 LYS 98 HB2 -0.55 0.01 0.15 -0.04 1.87 1.44 1x1xA1 LYS 98 HB3 -0.13 0.01 -0.12 -0.04 1.79 1.51 1x1xA1 LYS 98 HG2 -0.18 0.15 0.02 -0.04 1.46 1.41 1x1xA1 LYS 98 HG3 -0.26 -0.08 -0.22 -0.04 1.46 0.86 1x1xA1 LYS 98 HD2 -1.46 -0.03 -0.09 -0.04 1.69 0.07 1x1xA1 LYS 98 HD3 -0.77 -0.02 -0.08 -0.04 1.68 0.77 1x1xA1 LYS 98 HE2 -0.22 0.06 -0.09 -0.04 2.99 2.70 1x1xA1 LYS 98 HE3 -0.28 -0.03 -0.10 -0.04 2.99 2.54 1x1xA1 THR 99 H 0.06 0.64 0.42 -0.55 8.28 8.86 1x1xA1 THR 99 HA -0.20 0.22 0.86 -0.75 4.39 4.51 1x1xA1 THR 99 HB -0.70 0.13 -0.02 -0.04 4.32 3.68 1x1xA1 THR 99 HG23 -0.35 0.03 0.00 -0.04 1.22 0.86 1x1xA1 THR 100 H -0.12 0.19 0.21 -0.55 8.28 8.01 1x1xA1 THR 100 HA 0.07 0.19 1.01 -0.75 4.39 4.90 1x1xA1 THR 100 HB 0.05 0.04 0.17 -0.04 4.32 4.53 1x1xA1 THR 100 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.16 1x1xA1 ASP 101 H -0.13 -0.04 0.11 -0.55 8.40 7.79 1x1xA1 ASP 101 HA -0.02 0.31 0.97 -0.75 4.63 5.14 1x1xA1 ASP 101 HB2 -0.02 0.09 0.20 -0.04 2.71 2.94 1x1xA1 ASP 101 HB3 -0.04 0.07 -0.02 -0.04 2.70 2.67 1x1xA1 HIS 102 H -0.06 0.52 -0.09 -0.55 8.41 8.23 1x1xA1 HIS 102 HA -0.36 0.07 0.27 -0.75 4.63 3.85 1x1xA1 HIS 102 HB2 -0.02 -0.02 -0.17 -0.04 3.26 3.02 1x1xA1 HIS 102 HB3 0.03 0.12 0.17 -0.04 3.20 3.48 1x1xA1 HIS 102 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.83 1x1xA1 HIS 102 HE1 0.12 -0.00 -0.03 -0.04 7.75 7.80 1x1xA1 TYR 103 H -0.47 0.00 -0.13 -0.55 8.29 7.14 1x1xA1 TYR 103 HA -0.65 -0.00 0.16 -0.75 4.56 3.31 1x1xA1 TYR 103 HB2 -0.07 0.24 0.08 -0.04 3.06 3.27 1x1xA1 TYR 103 HB3 0.18 -0.07 0.06 -0.04 2.98 3.10 1x1xA1 TYR 103 HD2 -0.20 0.15 -0.26 -0.04 7.15 6.80 1x1xA1 TYR 103 HE2 -0.11 0.02 -0.14 -0.04 6.85 6.58 1x1xA1 GLN 104 H -0.12 0.17 -0.48 -0.55 8.47 7.49 1x1xA1 GLN 104 HA 0.01 0.11 0.52 -0.75 4.36 4.24 1x1xA1 GLN 104 HB2 -0.05 -0.07 0.13 -0.04 2.15 2.11 1x1xA1 GLN 104 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.93 1x1xA1 GLN 104 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1x1xA1 GLN 104 HG3 0.03 0.13 0.01 -0.04 2.39 2.52 1x1xA1 GLN 104 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1x1xA1 GLN 104 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 1x1xA1 THR 105 H -0.25 0.02 0.02 -0.55 8.28 7.52 1x1xA1 THR 105 HA 0.01 0.26 0.80 -0.75 4.39 4.70 1x1xA1 THR 105 HB -0.00 0.08 0.06 -0.04 4.32 4.42 1x1xA1 THR 105 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1x1xA1 PHE 106 H 0.20 0.29 0.16 -0.55 8.34 8.44 1x1xA1 PHE 106 HA -0.00 0.32 1.04 -0.75 4.62 5.22 1x1xA1 PHE 106 HB2 -0.03 0.05 -0.07 -0.04 3.15 3.06 1x1xA1 PHE 106 HB3 0.06 -0.03 -0.05 -0.04 3.06 3.00 1x1xA1 PHE 106 HD2 -0.08 0.02 -0.28 -0.04 7.28 6.90 1x1xA1 PHE 106 HE2 -0.08 0.05 -0.21 -0.04 7.38 7.10 1x1xA1 PHE 106 HZ 0.25 -0.03 -0.11 -0.04 7.32 7.39 1x1xA1 THR 107 H 0.17 0.50 0.36 -0.55 8.28 8.77 1x1xA1 THR 107 HA 0.10 0.18 0.93 -0.75 4.39 4.84 1x1xA1 THR 107 HB -0.06 -0.08 0.07 -0.04 4.32 4.21 1x1xA1 THR 107 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.06 1x1xA1 LYS 108 H -0.03 0.17 0.16 -0.55 8.42 8.17 1x1xA1 LYS 108 HA -0.79 0.10 0.72 -0.75 4.32 3.60 1x1xA1 LYS 108 HB2 -0.60 -0.00 0.11 -0.04 1.87 1.34 1x1xA1 LYS 108 HB3 -0.19 -0.01 0.16 -0.04 1.79 1.71 1x1xA1 LYS 108 HG2 -0.22 -0.06 -0.11 -0.04 1.46 1.03 1x1xA1 LYS 108 HG3 -0.61 0.11 0.10 -0.04 1.46 1.01 1x1xA1 LYS 108 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 1x1xA1 LYS 108 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.54 1x1xA1 LYS 108 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1x1xA1 LYS 108 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1x1xA1 ILE 109 H -0.16 0.65 0.42 -0.55 8.25 8.61 1x1xA1 ILE 109 HA -0.06 0.21 0.95 -0.75 4.18 4.53 1x1xA1 ILE 109 HB -0.00 -0.04 0.05 -0.04 1.89 1.85 1x1xA1 ILE 109 HG12 0.02 0.03 -0.23 -0.04 1.49 1.26 1x1xA1 ILE 109 HG13 0.05 0.04 -0.25 -0.04 1.21 1.01 1x1xA1 ILE 109 HG23 -0.08 0.01 -0.28 -0.04 0.93 0.54 1x1xA1 ILE 109 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.72 1x1xA1 ARG 110 H -0.08 0.36 0.19 -0.55 8.46 8.38 1x1xA1 ARG 110 HA 0.01 0.22 0.50 -0.75 4.34 4.31 1x1xA1 ARG 110 HB2 0.08 -0.10 0.10 -0.04 1.90 1.95 1x1xA1 ARG 110 HB3 0.07 0.11 0.11 -0.04 1.80 2.04 1x1xA1 ARG 110 HG2 0.05 -0.12 -0.60 -0.04 1.67 0.97 1x1xA1 ARG 110 HG3 0.08 0.02 -0.13 -0.04 1.67 1.60 1x1xA1 ARG 110 HD2 0.03 -0.00 0.03 -0.04 3.22 3.24 1x1xA1 ARG 110 HD3 0.02 0.24 0.21 -0.04 3.22 3.66