============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 -5.351 43.830 7.662 -99.200 -91.000 PHE 25 1.000 0.398 43.524 6.335 -99.200 -91.000 TYR 39 0.840 -0.522 44.063 -6.672 -99.200 -91.000 PHE 59 1.000 -6.616 48.533 -6.111 -99.200 -91.000 PHE 60 1.000 -9.070 53.089 -6.146 -99.200 -91.000 PHE 72 1.000 -10.873 49.076 -1.890 -99.200 -91.000 TYR 73 0.840 -11.992 55.985 -7.357 -99.200 -91.000 PHE 76 1.000 -6.814 56.155 -2.791 -99.200 -91.000 PHE 89 1.000 -12.870 49.160 2.903 -99.200 -91.000 TYR 91 0.840 -15.141 46.235 -1.953 -99.200 -91.000 PHE 93 1.000 -9.963 43.052 -3.024 -99.200 -91.000 TYR 95 0.840 -11.775 42.602 -14.242 -99.200 -91.000 HIS 105 0.900 -5.160 49.714 8.387 -99.200 -91.000 TYR 115 0.840 -2.686 59.207 -0.340 -99.200 -91.000 TRP 116 1.040 1.566 52.368 3.116 -99.200 -91.000 TRP6 116 1.020 3.033 51.009 1.817 -99.200 -91.000 PHE 118 1.000 -1.037 48.594 4.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oteA1 VAL 4 HA -0.01 -0.07 0.17 -0.75 4.13 3.47 1oteA1 VAL 4 HB 0.05 -0.01 -0.23 -0.04 2.12 1.89 1oteA1 VAL 4 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.85 1oteA1 VAL 4 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 1oteA1 ALA 5 H -0.01 0.06 0.07 -0.55 8.40 7.96 1oteA1 ALA 5 HA 0.11 0.14 0.64 -0.75 4.34 4.47 1oteA1 ALA 5 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1oteA1 PHE 6 H 0.05 0.16 0.12 -0.55 8.34 8.12 1oteA1 PHE 6 HA -1.12 -0.01 0.47 -0.75 4.62 3.20 1oteA1 PHE 6 HB2 -0.49 0.02 0.05 -0.04 3.15 2.69 1oteA1 PHE 6 HB3 -0.22 0.02 0.06 -0.04 3.06 2.88 1oteA1 PHE 6 HD2 -0.35 -0.00 -0.24 -0.04 7.28 6.65 1oteA1 PHE 6 HE2 -0.04 -0.00 -0.41 -0.04 7.38 6.89 1oteA1 PHE 6 HZ -0.05 -0.03 -0.59 -0.04 7.32 6.61 1oteA1 GLY 7 H -0.88 0.11 0.13 -0.55 8.43 7.25 1oteA1 GLY 7 HA2 -0.73 0.01 0.23 -0.51 4.01 3.02 1oteA1 GLY 7 HA3 -0.40 0.11 0.38 -0.51 4.01 3.59 1oteA1 SER 8 H -0.27 0.40 -0.25 -0.55 8.46 7.79 1oteA1 SER 8 HA -0.10 0.08 0.43 -0.75 4.49 4.14 1oteA1 SER 8 HB2 -0.14 -0.07 0.05 -0.04 3.95 3.75 1oteA1 SER 8 HB3 -0.08 -0.11 0.00 -0.04 3.93 3.71 1oteA1 GLU 9 H -0.05 0.15 0.17 -0.55 8.60 8.31 1oteA1 GLU 9 HA -0.03 0.17 0.28 -0.75 4.29 3.96 1oteA1 GLU 9 HB2 -0.01 0.02 -0.08 -0.04 2.09 1.98 1oteA1 GLU 9 HB3 -0.02 0.07 0.12 -0.04 1.99 2.11 1oteA1 GLU 9 HG2 -0.04 -0.05 0.18 -0.04 2.34 2.38 1oteA1 GLU 9 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.31 1oteA1 ASP 10 H -0.04 0.03 -0.35 -0.55 8.40 7.50 1oteA1 ASP 10 HA 0.00 0.26 0.77 -0.75 4.63 4.92 1oteA1 ASP 10 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 1oteA1 ASP 10 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.67 1oteA1 ILE 11 H -0.05 0.56 -0.31 -0.55 8.25 7.90 1oteA1 ILE 11 HA -0.13 0.03 0.26 -0.75 4.18 3.59 1oteA1 ILE 11 HB -0.23 0.08 0.06 -0.04 1.89 1.75 1oteA1 ILE 11 HG12 -0.94 -0.01 -0.09 -0.04 1.49 0.42 1oteA1 ILE 11 HG13 -0.50 -0.05 -0.16 -0.04 1.21 0.46 1oteA1 ILE 11 HG23 -0.10 0.03 -0.10 -0.04 0.93 0.72 1oteA1 ILE 11 HD13 -0.17 0.04 -0.08 -0.04 0.88 0.63 1oteA1 GLU 12 H 0.00 0.20 -0.33 -0.55 8.60 7.92 1oteA1 GLU 12 HA -0.08 0.04 0.33 -0.75 4.29 3.82 1oteA1 GLU 12 HB2 0.29 -0.09 0.08 -0.04 2.09 2.33 1oteA1 GLU 12 HB3 0.16 0.07 -0.01 -0.04 1.99 2.17 1oteA1 GLU 12 HG2 0.08 0.00 -0.35 -0.04 2.34 2.03 1oteA1 GLU 12 HG3 0.12 0.12 -0.10 -0.04 2.34 2.43 1oteA1 ASN 13 H 0.00 0.35 -0.37 -0.55 8.53 7.97 1oteA1 ASN 13 HA 0.04 0.06 0.50 -0.75 4.76 4.61 1oteA1 ASN 13 HB2 -0.00 0.20 0.16 -0.04 2.88 3.20 1oteA1 ASN 13 HB3 0.01 0.01 -0.08 -0.04 2.79 2.68 1oteA1 ASN 13 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 1oteA1 ASN 13 HD22 0.01 0.00 -0.00 -0.04 7.74 7.70 1oteA1 THR 14 H -0.04 0.27 -0.11 -0.55 8.28 7.86 1oteA1 THR 14 HA -0.02 0.07 0.43 -0.75 4.39 4.12 1oteA1 THR 14 HB -0.08 0.08 0.12 -0.04 4.32 4.39 1oteA1 THR 14 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 1oteA1 LEU 15 H -0.12 0.52 -0.07 -0.55 8.37 8.16 1oteA1 LEU 15 HA -0.09 0.05 0.41 -0.75 4.35 3.97 1oteA1 LEU 15 HB2 -0.44 0.07 0.08 -0.04 1.64 1.31 1oteA1 LEU 15 HB3 -0.60 -0.03 -0.04 -0.04 1.64 0.93 1oteA1 LEU 15 HG -0.30 -0.02 -0.02 -0.04 1.64 1.27 1oteA1 LEU 15 HD13 -0.21 0.01 -0.11 -0.04 0.93 0.59 1oteA1 LEU 15 HD23 -0.84 -0.01 -0.09 -0.04 0.89 -0.09 1oteA1 ALA 16 H 0.08 0.37 -0.50 -0.55 8.40 7.80 1oteA1 ALA 16 HA 0.24 -0.01 0.37 -0.75 4.34 4.18 1oteA1 ALA 16 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1oteA1 LYS 17 H 0.04 0.35 -0.59 -0.55 8.42 7.67 1oteA1 LYS 17 HA 0.04 0.08 0.52 -0.75 4.32 4.21 1oteA1 LYS 17 HB2 0.01 0.17 0.07 -0.04 1.87 2.08 1oteA1 LYS 17 HB3 0.02 -0.09 0.09 -0.04 1.79 1.76 1oteA1 LYS 17 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 1oteA1 LYS 17 HG3 0.02 0.25 0.08 -0.04 1.46 1.77 1oteA1 LYS 17 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 1oteA1 LYS 17 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1oteA1 LYS 17 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1oteA1 LYS 17 HE3 0.00 0.07 -0.14 -0.04 2.99 2.87 1oteA1 MET 18 H 0.06 0.37 -0.31 -0.55 8.47 8.05 1oteA1 MET 18 HA 0.03 0.02 0.50 -0.75 4.52 4.31 1oteA1 MET 18 HB2 0.05 0.14 0.12 -0.04 2.15 2.42 1oteA1 MET 18 HB3 0.02 -0.12 -0.07 -0.04 2.03 1.81 1oteA1 MET 18 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.46 1oteA1 MET 18 HG3 -0.02 0.20 0.03 -0.04 2.56 2.73 1oteA1 MET 18 HE3 -0.06 0.01 -0.11 -0.04 2.10 1.90 1oteA1 ASP 19 H 0.03 0.04 0.14 -0.55 8.40 8.07 1oteA1 ASP 19 HA 0.06 0.27 0.73 -0.75 4.63 4.93 1oteA1 ASP 19 HB2 0.03 -0.03 0.18 -0.04 2.71 2.85 1oteA1 ASP 19 HB3 0.03 0.13 0.07 -0.04 2.70 2.88 1oteA1 ASP 20 H 0.04 0.25 0.13 -0.55 8.40 8.27 1oteA1 ASP 20 HA 0.05 0.04 0.49 -0.75 4.63 4.46 1oteA1 ASP 20 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1oteA1 ASP 20 HB3 0.04 0.07 0.15 -0.04 2.70 2.91 1oteA1 GLY 21 H 0.03 0.06 0.14 -0.55 8.43 8.11 1oteA1 GLY 21 HA2 0.01 0.06 0.34 -0.51 4.01 3.92 1oteA1 GLY 21 HA3 0.01 0.24 0.65 -0.51 4.01 4.41 1oteA1 GLN 22 H 0.01 0.17 -0.17 -0.55 8.47 7.94 1oteA1 GLN 22 HA -0.02 0.14 0.44 -0.75 4.36 4.18 1oteA1 GLN 22 HB2 0.00 0.04 0.06 -0.04 2.15 2.20 1oteA1 GLN 22 HB3 -0.02 0.09 0.07 -0.04 2.02 2.13 1oteA1 GLN 22 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 1oteA1 GLN 22 HG3 0.01 -0.10 0.01 -0.04 2.39 2.26 1oteA1 GLN 22 HE21 0.00 0.11 -0.01 -0.04 6.97 7.03 1oteA1 GLN 22 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1oteA1 LEU 23 H 0.02 0.22 -0.06 -0.55 8.37 8.00 1oteA1 LEU 23 HA -0.06 0.13 0.37 -0.75 4.35 4.04 1oteA1 LEU 23 HB2 0.07 0.21 0.07 -0.04 1.64 1.96 1oteA1 LEU 23 HB3 0.06 -0.09 0.06 -0.04 1.64 1.62 1oteA1 LEU 23 HG 0.02 -0.04 0.04 -0.04 1.64 1.63 1oteA1 LEU 23 HD13 0.02 0.03 -0.05 -0.04 0.93 0.90 1oteA1 LEU 23 HD23 0.25 -0.00 -0.14 -0.04 0.89 0.96 1oteA1 ASP 24 H -0.00 0.01 -0.27 -0.55 8.40 7.60 1oteA1 ASP 24 HA -0.02 -0.21 0.51 -0.75 4.63 4.15 1oteA1 ASP 24 HB2 0.00 0.20 0.15 -0.04 2.71 3.02 1oteA1 ASP 24 HB3 -0.00 0.05 0.17 -0.04 2.70 2.88 1oteA1 GLY 25 H -0.05 0.37 -0.47 -0.55 8.43 7.74 1oteA1 GLY 25 HA2 -0.05 0.13 0.70 -0.51 4.01 4.28 1oteA1 GLY 25 HA3 -0.05 -0.03 0.33 -0.51 4.01 3.75 1oteA1 LEU 26 H -0.16 0.32 -0.23 -0.55 8.37 7.75 1oteA1 LEU 26 HA -0.25 0.09 0.53 -0.75 4.35 3.97 1oteA1 LEU 26 HB2 -0.50 0.09 0.15 -0.04 1.64 1.34 1oteA1 LEU 26 HB3 -1.23 -0.16 0.11 -0.04 1.64 0.32 1oteA1 LEU 26 HG -0.24 0.06 0.10 -0.04 1.64 1.52 1oteA1 LEU 26 HD13 -0.39 -0.03 0.02 -0.04 0.93 0.49 1oteA1 LEU 26 HD23 -0.27 0.01 -0.00 -0.04 0.89 0.58 1oteA1 ALA 27 H -0.22 0.18 0.22 -0.55 8.40 8.03 1oteA1 ALA 27 HA -0.05 0.15 0.52 -0.75 4.34 4.21 1oteA1 ALA 27 HB3 0.07 -0.00 0.14 -0.04 1.41 1.58 1oteA1 PHE 28 H -0.66 0.08 -0.25 -0.55 8.34 6.95 1oteA1 PHE 28 HA 0.01 0.19 0.89 -0.75 4.62 4.96 1oteA1 PHE 28 HB2 0.18 0.16 0.06 -0.04 3.15 3.52 1oteA1 PHE 28 HB3 0.06 -0.01 -0.07 -0.04 3.06 2.99 1oteA1 PHE 28 HD2 0.11 0.13 -0.14 -0.04 7.28 7.33 1oteA1 PHE 28 HE2 -0.37 0.21 -0.13 -0.04 7.38 7.05 1oteA1 PHE 28 HZ -0.44 0.00 -0.16 -0.04 7.32 6.68 1oteA1 GLY 29 H 0.22 0.56 0.27 -0.55 8.43 8.93 1oteA1 GLY 29 HA2 0.04 -0.14 0.49 -0.51 4.01 3.89 1oteA1 GLY 29 HA3 0.13 0.06 0.29 -0.51 4.01 3.99 1oteA1 ALA 30 H 0.03 0.05 0.21 -0.55 8.40 8.14 1oteA1 ALA 30 HA 0.43 0.28 0.99 -0.75 4.34 5.29 1oteA1 ALA 30 HB3 0.25 0.01 -0.03 -0.04 1.41 1.59 1oteA1 ILE 31 H 0.12 0.77 0.34 -0.55 8.25 8.93 1oteA1 ILE 31 HA 0.04 0.22 0.90 -0.75 4.18 4.59 1oteA1 ILE 31 HB -0.20 -0.02 0.12 -0.04 1.89 1.75 1oteA1 ILE 31 HG12 -0.45 0.01 -0.02 -0.04 1.49 0.99 1oteA1 ILE 31 HG13 -0.19 -0.12 -0.30 -0.04 1.21 0.56 1oteA1 ILE 31 HG23 -0.16 0.02 -0.11 -0.04 0.93 0.64 1oteA1 ILE 31 HD13 -0.18 0.01 -0.11 -0.04 0.88 0.55 1oteA1 GLN 32 H -0.01 0.55 0.30 -0.55 8.47 8.76 1oteA1 GLN 32 HA -0.47 0.30 1.04 -0.75 4.36 4.48 1oteA1 GLN 32 HB2 -0.82 0.01 -0.06 -0.04 2.15 1.23 1oteA1 GLN 32 HB3 -0.33 -0.12 0.08 -0.04 2.02 1.62 1oteA1 GLN 32 HG2 -0.59 0.03 -0.06 -0.04 2.40 1.74 1oteA1 GLN 32 HG3 -1.76 0.01 -0.12 -0.04 2.39 0.48 1oteA1 GLN 32 HE21 -0.34 0.04 -0.08 -0.04 6.97 6.55 1oteA1 GLN 32 HE22 -0.88 -0.07 -0.14 -0.04 7.69 6.56 1oteA1 LEU 33 H -0.16 0.77 0.41 -0.55 8.37 8.84 1oteA1 LEU 33 HA -0.05 0.26 1.05 -0.75 4.35 4.86 1oteA1 LEU 33 HB2 0.22 0.02 -0.01 -0.04 1.64 1.83 1oteA1 LEU 33 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.57 1oteA1 LEU 33 HG -0.23 -0.03 -0.29 -0.04 1.64 1.05 1oteA1 LEU 33 HD13 -0.65 -0.01 -0.13 -0.04 0.93 0.10 1oteA1 LEU 33 HD23 -0.26 0.04 -0.28 -0.04 0.89 0.35 1oteA1 ASP 34 H 0.07 0.44 0.26 -0.55 8.40 8.61 1oteA1 ASP 34 HA 0.12 0.29 0.92 -0.75 4.63 5.21 1oteA1 ASP 34 HB2 0.09 0.04 0.28 -0.04 2.71 3.08 1oteA1 ASP 34 HB3 0.04 0.08 0.15 -0.04 2.70 2.93 1oteA1 GLY 35 H 0.22 0.27 0.18 -0.55 8.43 8.55 1oteA1 GLY 35 HA2 0.04 0.10 0.23 -0.51 4.01 3.87 1oteA1 GLY 35 HA3 0.14 0.11 0.28 -0.51 4.01 4.03 1oteA1 ASP 36 H 0.18 -0.02 -0.33 -0.55 8.40 7.67 1oteA1 ASP 36 HA 0.21 0.25 0.75 -0.75 4.63 5.09 1oteA1 ASP 36 HB2 0.11 -0.08 -0.01 -0.04 2.71 2.69 1oteA1 ASP 36 HB3 0.12 0.03 0.08 -0.04 2.70 2.88 1oteA1 GLY 37 H 0.29 0.46 -0.31 -0.55 8.43 8.33 1oteA1 GLY 37 HA2 0.02 0.10 0.21 -0.51 4.01 3.83 1oteA1 GLY 37 HA3 0.24 0.09 0.60 -0.51 4.01 4.43 1oteA1 ASN 38 H 0.09 -0.04 -0.12 -0.55 8.53 7.91 1oteA1 ASN 38 HA 0.00 0.23 0.60 -0.75 4.76 4.84 1oteA1 ASN 38 HB2 0.03 -0.13 0.03 -0.04 2.88 2.78 1oteA1 ASN 38 HB3 0.01 0.18 -0.07 -0.04 2.79 2.86 1oteA1 ASN 38 HD21 0.05 0.06 -0.06 -0.04 7.03 7.04 1oteA1 ASN 38 HD22 0.05 -0.07 -0.02 -0.04 7.74 7.66 1oteA1 ILE 39 H -0.01 0.63 0.20 -0.55 8.25 8.52 1oteA1 ILE 39 HA -0.03 0.12 0.63 -0.75 4.18 4.14 1oteA1 ILE 39 HB -0.01 0.04 0.20 -0.04 1.89 2.08 1oteA1 ILE 39 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 1oteA1 ILE 39 HG13 0.01 0.06 0.05 -0.04 1.21 1.29 1oteA1 ILE 39 HG23 0.08 0.00 -0.27 -0.04 0.93 0.69 1oteA1 ILE 39 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 1oteA1 LEU 40 H -0.05 0.72 0.51 -0.55 8.37 9.00 1oteA1 LEU 40 HA -0.02 0.15 0.86 -0.75 4.35 4.58 1oteA1 LEU 40 HB2 -0.13 -0.03 -0.02 -0.04 1.64 1.42 1oteA1 LEU 40 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.50 1oteA1 LEU 40 HG -0.05 0.01 -0.10 -0.04 1.64 1.45 1oteA1 LEU 40 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1oteA1 LEU 40 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1oteA1 GLN 41 H -0.02 0.36 0.35 -0.55 8.47 8.61 1oteA1 GLN 41 HA 0.07 0.24 0.74 -0.75 4.36 4.66 1oteA1 GLN 41 HB2 0.07 -0.11 -0.01 -0.04 2.15 2.07 1oteA1 GLN 41 HB3 0.15 -0.02 -0.02 -0.04 2.02 2.09 1oteA1 GLN 41 HG2 0.06 0.09 -0.01 -0.04 2.40 2.50 1oteA1 GLN 41 HG3 -0.02 -0.04 -0.32 -0.04 2.39 1.97 1oteA1 GLN 41 HE21 0.27 0.13 -0.07 -0.04 6.97 7.26 1oteA1 GLN 41 HE22 -0.06 -0.06 -0.10 -0.04 7.69 7.43 1oteA1 TYR 42 H 0.18 0.26 0.04 -0.55 8.29 8.22 1oteA1 TYR 42 HA 0.08 0.16 0.82 -0.75 4.56 4.86 1oteA1 TYR 42 HB2 0.02 0.01 -0.36 -0.04 3.06 2.69 1oteA1 TYR 42 HB3 0.03 0.08 0.11 -0.04 2.98 3.16 1oteA1 TYR 42 HD2 0.03 -0.00 -0.13 -0.04 7.15 7.01 1oteA1 TYR 42 HE2 0.09 0.02 -0.18 -0.04 6.85 6.74 1oteA1 ASN 43 H -0.05 0.40 0.28 -0.55 8.53 8.61 1oteA1 ASN 43 HA 0.08 0.17 0.54 -0.75 4.76 4.80 1oteA1 ASN 43 HB2 0.00 -0.04 -0.11 -0.04 2.88 2.70 1oteA1 ASN 43 HB3 0.05 0.05 0.03 -0.04 2.79 2.88 1oteA1 ASN 43 HD21 -0.15 0.45 0.18 -0.04 7.03 7.48 1oteA1 ASN 43 HD22 -0.12 0.42 0.15 -0.04 7.74 8.15 1oteA1 ALA 44 H 0.02 0.18 0.20 -0.55 8.40 8.26 1oteA1 ALA 44 HA 0.07 0.08 0.34 -0.75 4.34 4.09 1oteA1 ALA 44 HB3 0.02 0.07 0.17 -0.04 1.41 1.62 1oteA1 ALA 45 H -0.02 0.16 -0.06 -0.55 8.40 7.93 1oteA1 ALA 45 HA 0.01 0.12 0.31 -0.75 4.34 4.02 1oteA1 ALA 45 HB3 -0.03 0.09 -0.21 -0.04 1.41 1.22 1oteA1 GLN 46 H -0.03 0.09 -0.35 -0.55 8.47 7.64 1oteA1 GLN 46 HA 0.03 0.08 0.42 -0.75 4.36 4.13 1oteA1 GLN 46 HB2 -0.19 -0.22 0.09 -0.04 2.15 1.78 1oteA1 GLN 46 HB3 -0.49 0.17 0.07 -0.04 2.02 1.73 1oteA1 GLN 46 HG2 -0.90 0.01 -0.12 -0.04 2.40 1.34 1oteA1 GLN 46 HG3 -0.23 0.04 -0.22 -0.04 2.39 1.93 1oteA1 GLN 46 HE21 0.34 0.02 -0.13 -0.04 6.97 7.16 1oteA1 GLN 46 HE22 0.12 0.03 -0.13 -0.04 7.69 7.67 1oteA1 GLY 47 H 0.11 0.36 -0.11 -0.55 8.43 8.25 1oteA1 GLY 47 HA2 0.27 -0.08 0.42 -0.51 4.01 4.11 1oteA1 GLY 47 HA3 0.18 0.14 0.35 -0.51 4.01 4.17 1oteA1 ASP 48 H 0.07 0.40 -0.28 -0.55 8.40 8.04 1oteA1 ASP 48 HA 0.05 0.04 0.50 -0.75 4.63 4.47 1oteA1 ASP 48 HB2 0.04 0.13 0.10 -0.04 2.71 2.94 1oteA1 ASP 48 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 1oteA1 ILE 49 H 0.08 0.32 -0.26 -0.55 8.25 7.84 1oteA1 ILE 49 HA 0.08 0.09 0.67 -0.75 4.18 4.26 1oteA1 ILE 49 HB 0.14 0.09 0.14 -0.04 1.89 2.22 1oteA1 ILE 49 HG12 0.06 -0.03 0.00 -0.04 1.49 1.49 1oteA1 ILE 49 HG13 0.07 0.17 0.06 -0.04 1.21 1.46 1oteA1 ILE 49 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.89 1oteA1 ILE 49 HD13 0.09 -0.06 -0.08 -0.04 0.88 0.79 1oteA1 THR 50 H 0.13 0.26 -0.05 -0.55 8.28 8.07 1oteA1 THR 50 HA 0.13 0.19 0.36 -0.75 4.39 4.32 1oteA1 THR 50 HB 0.11 0.04 -0.02 -0.04 4.32 4.40 1oteA1 THR 50 HG23 0.20 0.01 -0.11 -0.04 1.22 1.28 1oteA1 GLY 51 H 0.08 0.52 -0.01 -0.55 8.43 8.49 1oteA1 GLY 51 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 1oteA1 GLY 51 HA3 0.03 0.15 0.63 -0.51 4.01 4.31 1oteA1 ARG 52 H 0.10 0.02 -0.19 -0.55 8.46 7.84 1oteA1 ARG 52 HA -0.02 0.19 0.84 -0.75 4.34 4.59 1oteA1 ARG 52 HB2 0.10 -0.08 -0.08 -0.04 1.90 1.80 1oteA1 ARG 52 HB3 -0.21 -0.03 -0.26 -0.04 1.80 1.26 1oteA1 ARG 52 HG2 -0.07 -0.06 -0.11 -0.04 1.67 1.39 1oteA1 ARG 52 HG3 -0.08 0.02 -0.05 -0.04 1.67 1.52 1oteA1 ARG 52 HD2 -0.00 0.12 -0.51 -0.04 3.22 2.78 1oteA1 ARG 52 HD3 0.06 -0.08 -0.24 -0.04 3.22 2.91 1oteA1 ASP 53 H -0.04 0.19 0.06 -0.55 8.40 8.06 1oteA1 ASP 53 HA 0.01 0.22 0.74 -0.75 4.63 4.84 1oteA1 ASP 53 HB2 -0.02 0.12 0.10 -0.04 2.71 2.88 1oteA1 ASP 53 HB3 -0.04 -0.01 0.19 -0.04 2.70 2.79 1oteA1 PRO 54 HA -0.07 0.04 0.27 -0.51 4.44 4.16 1oteA1 PRO 54 HB2 0.10 -0.02 -0.01 -0.04 2.28 2.30 1oteA1 PRO 54 HB3 0.26 0.31 -0.03 -0.04 2.02 2.52 1oteA1 PRO 54 HG2 0.12 -0.02 -0.01 -0.04 2.03 2.07 1oteA1 PRO 54 HG3 0.28 0.05 -0.00 -0.04 2.03 2.31 1oteA1 PRO 54 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1oteA1 PRO 54 HD3 0.09 0.50 0.39 -0.04 3.65 4.59 1oteA1 LYS 55 H 0.00 0.09 -0.34 -0.55 8.42 7.62 1oteA1 LYS 55 HA 0.00 0.12 0.45 -0.75 4.32 4.14 1oteA1 LYS 55 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.85 1oteA1 LYS 55 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1oteA1 LYS 55 HG2 0.02 -0.09 0.01 -0.04 1.46 1.36 1oteA1 LYS 55 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1oteA1 LYS 55 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 1oteA1 LYS 55 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1oteA1 LYS 55 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1oteA1 LYS 55 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1oteA1 GLN 56 H -0.07 0.39 -0.31 -0.55 8.47 7.93 1oteA1 GLN 56 HA -0.04 0.15 0.44 -0.75 4.36 4.15 1oteA1 GLN 56 HB2 -0.04 -0.06 0.03 -0.04 2.15 2.04 1oteA1 GLN 56 HB3 -0.07 0.06 0.09 -0.04 2.02 2.05 1oteA1 GLN 56 HG2 -0.06 0.03 -0.13 -0.04 2.40 2.19 1oteA1 GLN 56 HG3 -0.04 0.00 0.04 -0.04 2.39 2.35 1oteA1 GLN 56 HE21 -0.03 0.02 0.01 -0.04 6.97 6.94 1oteA1 GLN 56 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 1oteA1 VAL 57 H -0.18 0.23 -0.17 -0.55 8.24 7.57 1oteA1 VAL 57 HA -0.13 0.14 0.46 -0.75 4.13 3.85 1oteA1 VAL 57 HB -0.28 -0.07 -0.04 -0.04 2.12 1.68 1oteA1 VAL 57 HG13 -0.29 0.02 -0.12 -0.04 0.97 0.53 1oteA1 VAL 57 HG23 -0.91 0.01 -0.16 -0.04 0.95 -0.15 1oteA1 ILE 58 H -0.08 0.16 -0.36 -0.55 8.25 7.42 1oteA1 ILE 58 HA -0.02 -0.02 0.31 -0.75 4.18 3.69 1oteA1 ILE 58 HB -0.02 0.07 0.03 -0.04 1.89 1.93 1oteA1 ILE 58 HG12 -0.01 0.14 0.04 -0.04 1.49 1.61 1oteA1 ILE 58 HG13 0.02 -0.03 0.02 -0.04 1.21 1.17 1oteA1 ILE 58 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1oteA1 ILE 58 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 1oteA1 GLY 59 H -0.01 0.54 0.34 -0.55 8.43 8.75 1oteA1 GLY 59 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.82 1oteA1 GLY 59 HA3 -0.02 0.12 0.60 -0.51 4.01 4.21 1oteA1 LYS 60 H -0.04 0.60 -0.31 -0.55 8.42 8.12 1oteA1 LYS 60 HA -0.03 0.09 0.53 -0.75 4.32 4.15 1oteA1 LYS 60 HB2 -0.06 0.09 0.03 -0.04 1.87 1.88 1oteA1 LYS 60 HB3 -0.06 -0.10 0.01 -0.04 1.79 1.60 1oteA1 LYS 60 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.30 1oteA1 LYS 60 HG3 -0.06 0.18 -0.08 -0.04 1.46 1.46 1oteA1 LYS 60 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.48 1oteA1 LYS 60 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.46 1oteA1 LYS 60 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.83 1oteA1 LYS 60 HE3 -0.05 0.26 0.01 -0.04 2.99 3.17 1oteA1 ASN 61 H -0.05 0.15 0.15 -0.55 8.53 8.24 1oteA1 ASN 61 HA -0.02 0.22 0.80 -0.75 4.76 5.01 1oteA1 ASN 61 HB2 -0.01 0.10 0.01 -0.04 2.88 2.94 1oteA1 ASN 61 HB3 -0.05 -0.08 0.14 -0.04 2.79 2.76 1oteA1 ASN 61 HD21 0.11 0.61 0.02 -0.04 7.03 7.74 1oteA1 ASN 61 HD22 0.05 -0.06 -0.25 -0.04 7.74 7.44 1oteA1 PHE 62 H -0.06 0.86 0.30 -0.55 8.34 8.89 1oteA1 PHE 62 HA -0.30 0.01 0.35 -0.75 4.62 3.93 1oteA1 PHE 62 HB2 -0.36 0.06 0.07 -0.04 3.15 2.88 1oteA1 PHE 62 HB3 -0.89 0.03 0.14 -0.04 3.06 2.30 1oteA1 PHE 62 HD2 -1.17 0.00 -0.13 -0.04 7.28 5.94 1oteA1 PHE 62 HE2 -0.49 0.01 -0.13 -0.04 7.38 6.73 1oteA1 PHE 62 HZ -0.36 0.02 -0.13 -0.04 7.32 6.81 1oteA1 PHE 63 H -0.26 0.14 -0.13 -0.55 8.34 7.54 1oteA1 PHE 63 HA -0.50 0.16 0.26 -0.75 4.62 3.78 1oteA1 PHE 63 HB2 -0.66 0.03 -0.01 -0.04 3.15 2.47 1oteA1 PHE 63 HB3 -0.95 0.03 -0.05 -0.04 3.06 2.04 1oteA1 PHE 63 HD2 -0.33 0.06 -0.13 -0.04 7.28 6.84 1oteA1 PHE 63 HE2 -0.54 0.01 -0.13 -0.04 7.38 6.67 1oteA1 PHE 63 HZ -0.41 0.02 -0.12 -0.04 7.32 6.76 1oteA1 LYS 64 H -0.13 -0.03 -0.28 -0.55 8.42 7.42 1oteA1 LYS 64 HA -0.12 0.20 0.65 -0.75 4.32 4.29 1oteA1 LYS 64 HB2 -0.05 -0.00 0.01 -0.04 1.87 1.78 1oteA1 LYS 64 HB3 -0.07 -0.07 0.06 -0.04 1.79 1.67 1oteA1 LYS 64 HG2 -0.07 0.05 -0.27 -0.04 1.46 1.12 1oteA1 LYS 64 HG3 -0.05 0.03 0.01 -0.04 1.46 1.40 1oteA1 LYS 64 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1oteA1 LYS 64 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1oteA1 LYS 64 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1oteA1 LYS 64 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1oteA1 ASP 65 H -0.16 0.30 -0.05 -0.55 8.40 7.94 1oteA1 ASP 65 HA -0.12 0.22 0.72 -0.75 4.63 4.69 1oteA1 ASP 65 HB2 -0.10 0.05 0.08 -0.04 2.71 2.70 1oteA1 ASP 65 HB3 -0.07 0.04 -0.02 -0.04 2.70 2.61 1oteA1 VAL 66 H -0.25 0.23 0.07 -0.55 8.24 7.73 1oteA1 VAL 66 HA -0.10 0.17 0.51 -0.75 4.13 3.95 1oteA1 VAL 66 HB -0.32 -0.02 0.08 -0.04 2.12 1.83 1oteA1 VAL 66 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.66 1oteA1 VAL 66 HG23 -0.10 0.00 -0.15 -0.04 0.95 0.67 1oteA1 ALA 67 H -0.58 0.47 -0.04 -0.55 8.40 7.70 1oteA1 ALA 67 HA -0.37 0.15 0.75 -0.75 4.34 4.12 1oteA1 ALA 67 HB3 -1.33 0.00 -0.02 -0.04 1.41 0.03 1oteA1 PRO 68 HA -0.25 0.26 0.23 -0.51 4.44 4.17 1oteA1 PRO 68 HB2 -0.29 0.01 -0.01 -0.04 2.28 1.95 1oteA1 PRO 68 HB3 -0.34 0.15 0.01 -0.04 2.02 1.80 1oteA1 PRO 68 HG2 -0.74 -0.06 0.01 -0.04 2.03 1.19 1oteA1 PRO 68 HG3 -1.22 0.11 -0.04 -0.04 2.03 0.83 1oteA1 PRO 68 HD2 -0.34 0.20 -0.08 -0.04 3.68 3.42 1oteA1 PRO 68 HD3 -0.44 0.20 -0.58 -0.04 3.65 2.79 1oteA1 CYS 69 H -0.13 0.08 -0.33 -0.55 8.50 7.57 1oteA1 CYS 69 HA 0.04 0.13 0.33 -0.75 4.58 4.33 1oteA1 CYS 69 HB2 0.16 0.06 0.09 -0.04 2.97 3.24 1oteA1 CYS 69 HB3 0.09 -0.04 0.05 -0.04 2.97 3.02 1oteA1 THR 70 H -0.20 0.46 -0.36 -0.55 8.28 7.64 1oteA1 THR 70 HA -0.00 0.09 0.61 -0.75 4.39 4.34 1oteA1 THR 70 HB -1.43 -0.12 0.05 -0.04 4.32 2.77 1oteA1 THR 70 HG23 -0.55 -0.01 -0.09 -0.04 1.22 0.53 1oteA1 ASP 71 H -0.03 0.55 -0.32 -0.55 8.40 8.04 1oteA1 ASP 71 HA 0.09 -0.08 0.61 -0.75 4.63 4.50 1oteA1 ASP 71 HB2 -0.10 0.16 0.17 -0.04 2.71 2.91 1oteA1 ASP 71 HB3 -0.03 0.19 0.29 -0.04 2.70 3.12 1oteA1 SER 72 H 0.21 0.23 0.26 -0.55 8.46 8.62 1oteA1 SER 72 HA 0.11 0.22 0.64 -0.75 4.49 4.70 1oteA1 SER 72 HB2 0.16 0.00 0.07 -0.04 3.95 4.14 1oteA1 SER 72 HB3 0.20 0.25 -0.29 -0.04 3.93 4.05 1oteA1 PRO 73 HA -0.01 0.04 0.49 -0.51 4.44 4.44 1oteA1 PRO 73 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 1oteA1 PRO 73 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1oteA1 PRO 73 HG2 0.02 0.09 0.08 -0.04 2.03 2.18 1oteA1 PRO 73 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1oteA1 PRO 73 HD2 0.06 0.14 0.21 -0.04 3.68 4.05 1oteA1 PRO 73 HD3 0.05 0.20 0.19 -0.04 3.65 4.05 1oteA1 GLU 74 H 0.11 0.13 -0.28 -0.55 8.60 8.02 1oteA1 GLU 74 HA -0.07 0.12 0.29 -0.75 4.29 3.88 1oteA1 GLU 74 HB2 0.31 0.01 0.01 -0.04 2.09 2.38 1oteA1 GLU 74 HB3 0.15 0.08 0.05 -0.04 1.99 2.22 1oteA1 GLU 74 HG2 0.09 0.05 0.02 -0.04 2.34 2.46 1oteA1 GLU 74 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 1oteA1 PHE 75 H 0.19 0.16 -0.41 -0.55 8.34 7.73 1oteA1 PHE 75 HA -0.13 0.18 0.79 -0.75 4.62 4.70 1oteA1 PHE 75 HB2 -0.37 0.01 -0.17 -0.04 3.15 2.59 1oteA1 PHE 75 HB3 0.04 0.20 0.25 -0.04 3.06 3.51 1oteA1 PHE 75 HD2 -0.30 -0.00 -0.27 -0.04 7.28 6.66 1oteA1 PHE 75 HE2 0.40 -0.01 -0.16 -0.04 7.38 7.57 1oteA1 PHE 75 HZ 0.31 -0.01 -0.15 -0.04 7.32 7.43 1oteA1 TYR 76 H 0.35 0.56 0.35 -0.55 8.29 9.00 1oteA1 TYR 76 HA -0.38 -0.01 0.44 -0.75 4.56 3.85 1oteA1 TYR 76 HB2 -0.33 0.15 0.20 -0.04 3.06 3.04 1oteA1 TYR 76 HB3 -0.14 -0.05 0.25 -0.04 2.98 2.99 1oteA1 TYR 76 HD2 -0.83 -0.03 -0.01 -0.04 7.15 6.23 1oteA1 TYR 76 HE2 -0.13 0.04 -0.08 -0.04 6.85 6.64 1oteA1 GLY 77 H 0.03 0.46 -0.08 -0.55 8.43 8.30 1oteA1 GLY 77 HA2 -0.24 0.02 0.36 -0.51 4.01 3.64 1oteA1 GLY 77 HA3 -0.09 0.07 0.34 -0.51 4.01 3.83 1oteA1 LYS 78 H -0.00 0.20 -0.42 -0.55 8.42 7.65 1oteA1 LYS 78 HA -0.04 0.03 0.38 -0.75 4.32 3.94 1oteA1 LYS 78 HB2 -0.07 0.15 -0.00 -0.04 1.87 1.90 1oteA1 LYS 78 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.61 1oteA1 LYS 78 HG2 -0.08 -0.05 -0.02 -0.04 1.46 1.27 1oteA1 LYS 78 HG3 -0.14 0.09 -0.04 -0.04 1.46 1.32 1oteA1 LYS 78 HD2 -0.73 0.23 0.02 -0.04 1.69 1.16 1oteA1 LYS 78 HD3 -0.13 -0.08 -0.05 -0.04 1.68 1.38 1oteA1 LYS 78 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.83 1oteA1 LYS 78 HE3 -0.16 -0.02 0.01 -0.04 2.99 2.77 1oteA1 PHE 79 H 0.25 0.55 -0.15 -0.55 8.34 8.44 1oteA1 PHE 79 HA 0.03 -0.02 0.48 -0.75 4.62 4.35 1oteA1 PHE 79 HB2 0.33 -0.01 -0.01 -0.04 3.15 3.41 1oteA1 PHE 79 HB3 0.05 0.12 0.15 -0.04 3.06 3.33 1oteA1 PHE 79 HD2 0.10 0.02 -0.17 -0.04 7.28 7.18 1oteA1 PHE 79 HE2 0.13 0.03 -0.25 -0.04 7.38 7.26 1oteA1 PHE 79 HZ 0.09 0.20 -0.17 -0.04 7.32 7.40 1oteA1 LYS 80 H -0.01 0.65 -0.05 -0.55 8.42 8.45 1oteA1 LYS 80 HA -0.27 0.03 0.48 -0.75 4.32 3.80 1oteA1 LYS 80 HB2 -0.19 -0.02 0.07 -0.04 1.87 1.70 1oteA1 LYS 80 HB3 -0.31 0.14 0.14 -0.04 1.79 1.72 1oteA1 LYS 80 HG2 -0.15 -0.03 -0.67 -0.04 1.46 0.57 1oteA1 LYS 80 HG3 -0.17 -0.03 -0.07 -0.04 1.46 1.14 1oteA1 LYS 80 HD2 -0.21 0.14 0.17 -0.04 1.69 1.75 1oteA1 LYS 80 HD3 -0.13 -0.02 -0.05 -0.04 1.68 1.44 1oteA1 LYS 80 HE2 -0.19 -0.02 -0.04 -0.04 2.99 2.70 1oteA1 LYS 80 HE3 -0.23 -0.06 -0.02 -0.04 2.99 2.64 1oteA1 GLU 81 H -0.12 0.51 -0.24 -0.55 8.60 8.21 1oteA1 GLU 81 HA -0.10 0.03 0.38 -0.75 4.29 3.84 1oteA1 GLU 81 HB2 -0.07 0.10 0.12 -0.04 2.09 2.20 1oteA1 GLU 81 HB3 -0.06 -0.04 -0.03 -0.04 1.99 1.82 1oteA1 GLU 81 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 1oteA1 GLU 81 HG3 -0.09 0.17 0.09 -0.04 2.34 2.47 1oteA1 GLY 82 H -0.14 0.55 -0.22 -0.55 8.43 8.07 1oteA1 GLY 82 HA2 -0.08 -0.02 0.43 -0.51 4.01 3.83 1oteA1 GLY 82 HA3 -0.13 -0.00 0.26 -0.51 4.01 3.63 1oteA1 VAL 83 H -0.49 0.56 -0.07 -0.55 8.24 7.69 1oteA1 VAL 83 HA -0.37 0.03 0.48 -0.75 4.13 3.52 1oteA1 VAL 83 HB -1.00 -0.06 0.06 -0.04 2.12 1.08 1oteA1 VAL 83 HG13 -1.39 0.01 -0.04 -0.04 0.97 -0.49 1oteA1 VAL 83 HG23 -0.22 0.00 -0.06 -0.04 0.95 0.63 1oteA1 ALA 84 H -0.18 0.47 -0.29 -0.55 8.40 7.86 1oteA1 ALA 84 HA -0.07 0.06 0.39 -0.75 4.34 3.96 1oteA1 ALA 84 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.37 1oteA1 SER 85 H -0.08 0.51 -0.05 -0.55 8.46 8.30 1oteA1 SER 85 HA -0.03 0.06 0.41 -0.75 4.49 4.18 1oteA1 SER 85 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1oteA1 SER 85 HB3 -0.04 0.05 0.11 -0.04 3.93 4.01 1oteA1 GLY 86 H -0.03 0.34 -0.48 -0.55 8.43 7.71 1oteA1 GLY 86 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1oteA1 GLY 86 HA3 0.01 0.12 0.62 -0.51 4.01 4.25 1oteA1 ASN 87 H -0.00 0.08 -0.27 -0.55 8.53 7.79 1oteA1 ASN 87 HA 0.03 0.20 0.76 -0.75 4.76 4.99 1oteA1 ASN 87 HB2 0.01 0.09 -0.25 -0.04 2.88 2.70 1oteA1 ASN 87 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1oteA1 ASN 87 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 1oteA1 ASN 87 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1oteA1 LEU 88 H 0.05 0.16 -0.12 -0.55 8.37 7.92 1oteA1 LEU 88 HA 0.01 0.04 0.36 -0.75 4.35 4.00 1oteA1 LEU 88 HB2 -0.05 0.01 -0.09 -0.04 1.64 1.47 1oteA1 LEU 88 HB3 0.10 -0.12 0.04 -0.04 1.64 1.62 1oteA1 LEU 88 HG 0.08 0.04 -0.54 -0.04 1.64 1.18 1oteA1 LEU 88 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1oteA1 LEU 88 HD23 0.06 -0.01 -0.24 -0.04 0.89 0.66 1oteA1 ASN 89 H 0.06 0.15 0.04 -0.55 8.53 8.24 1oteA1 ASN 89 HA 0.12 0.22 0.69 -0.75 4.76 5.04 1oteA1 ASN 89 HB2 0.08 0.11 -0.12 -0.04 2.88 2.91 1oteA1 ASN 89 HB3 0.07 0.01 0.06 -0.04 2.79 2.89 1oteA1 ASN 89 HD21 0.07 -0.02 0.01 -0.04 7.03 7.05 1oteA1 ASN 89 HD22 0.06 0.01 0.01 -0.04 7.74 7.78 1oteA1 THR 90 H 0.20 0.58 0.33 -0.55 8.28 8.85 1oteA1 THR 90 HA 0.13 0.17 0.94 -0.75 4.39 4.86 1oteA1 THR 90 HB 0.11 0.06 -0.17 -0.04 4.32 4.27 1oteA1 THR 90 HG23 0.23 -0.02 -0.09 -0.04 1.22 1.30 1oteA1 MET 91 H 0.13 0.26 0.26 -0.55 8.47 8.58 1oteA1 MET 91 HA -0.01 0.44 1.16 -0.75 4.52 5.35 1oteA1 MET 91 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 1oteA1 MET 91 HB3 -0.01 0.01 0.04 -0.04 2.03 2.03 1oteA1 MET 91 HG2 -0.24 0.01 0.03 -0.04 2.63 2.38 1oteA1 MET 91 HG3 -0.26 -0.04 -0.24 -0.04 2.56 1.97 1oteA1 MET 91 HE3 0.02 0.01 -0.08 -0.04 2.10 2.00 1oteA1 PHE 92 H -0.33 0.60 0.42 -0.55 8.34 8.49 1oteA1 PHE 92 HA 0.05 0.08 0.68 -0.75 4.62 4.68 1oteA1 PHE 92 HB2 0.08 0.05 0.14 -0.04 3.15 3.39 1oteA1 PHE 92 HB3 0.04 0.08 -0.01 -0.04 3.06 3.13 1oteA1 PHE 92 HD2 0.09 0.11 -0.37 -0.04 7.28 7.07 1oteA1 PHE 92 HE2 -0.27 -0.06 -0.15 -0.04 7.38 6.85 1oteA1 PHE 92 HZ -1.44 -0.08 -0.07 -0.04 7.32 5.68 1oteA1 GLU 93 H 0.21 0.13 0.22 -0.55 8.60 8.61 1oteA1 GLU 93 HA 0.05 0.25 1.07 -0.75 4.29 4.90 1oteA1 GLU 93 HB2 0.09 -0.05 0.16 -0.04 2.09 2.25 1oteA1 GLU 93 HB3 0.06 0.04 0.12 -0.04 1.99 2.16 1oteA1 GLU 93 HG2 0.00 0.13 0.08 -0.04 2.34 2.51 1oteA1 GLU 93 HG3 0.04 -0.09 -0.03 -0.04 2.34 2.22 1oteA1 TYR 94 H 0.09 0.63 0.38 -0.55 8.29 8.84 1oteA1 TYR 94 HA 0.18 0.07 0.53 -0.75 4.56 4.58 1oteA1 TYR 94 HB2 0.36 0.03 -0.49 -0.04 3.06 2.92 1oteA1 TYR 94 HB3 0.09 -0.03 -0.20 -0.04 2.98 2.80 1oteA1 TYR 94 HD2 0.52 0.10 -0.15 -0.04 7.15 7.58 1oteA1 TYR 94 HE2 0.27 -0.05 -0.22 -0.04 6.85 6.81 1oteA1 THR 95 H -0.30 0.21 0.11 -0.55 8.28 7.75 1oteA1 THR 95 HA -0.00 0.30 0.86 -0.75 4.39 4.80 1oteA1 THR 95 HB -0.05 -0.02 0.04 -0.04 4.32 4.26 1oteA1 THR 95 HG23 0.05 0.00 -0.30 -0.04 1.22 0.93 1oteA1 PHE 96 H 0.15 0.69 0.21 -0.55 8.34 8.83 1oteA1 PHE 96 HA 0.19 0.06 0.85 -0.75 4.62 4.97 1oteA1 PHE 96 HB2 0.13 0.11 0.11 -0.04 3.15 3.45 1oteA1 PHE 96 HB3 0.12 0.03 -0.08 -0.04 3.06 3.08 1oteA1 PHE 96 HD2 0.28 0.08 -0.27 -0.04 7.28 7.33 1oteA1 PHE 96 HE2 0.31 -0.02 -0.19 -0.04 7.38 7.44 1oteA1 PHE 96 HZ 0.44 -0.02 -0.18 -0.04 7.32 7.52 1oteA1 ASP 97 H 0.21 0.00 0.09 -0.55 8.40 8.15 1oteA1 ASP 97 HA 0.12 0.32 0.62 -0.75 4.63 4.94 1oteA1 ASP 97 HB2 0.08 0.05 0.09 -0.04 2.71 2.88 1oteA1 ASP 97 HB3 0.10 -0.02 -0.38 -0.04 2.70 2.35 1oteA1 TYR 98 H 0.17 0.03 0.06 -0.55 8.29 8.00 1oteA1 TYR 98 HA -0.01 0.14 0.88 -0.75 4.56 4.82 1oteA1 TYR 98 HB2 -0.04 -0.12 0.08 -0.04 3.06 2.93 1oteA1 TYR 98 HB3 -0.09 0.05 0.18 -0.04 2.98 3.08 1oteA1 TYR 98 HD2 -0.07 0.09 0.01 -0.04 7.15 7.14 1oteA1 TYR 98 HE2 -0.05 0.04 -0.00 -0.04 6.85 6.79 1oteA1 GLN 99 H -0.34 0.15 0.14 -0.55 8.47 7.88 1oteA1 GLN 99 HA -0.22 -0.01 0.27 -0.75 4.36 3.65 1oteA1 GLN 99 HB2 -0.40 0.17 -0.05 -0.04 2.15 1.82 1oteA1 GLN 99 HB3 -0.24 0.00 0.18 -0.04 2.02 1.92 1oteA1 GLN 99 HG2 -0.45 -0.01 0.06 -0.04 2.40 1.96 1oteA1 GLN 99 HG3 -1.59 -0.09 -0.08 -0.04 2.39 0.59 1oteA1 GLN 99 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.84 1oteA1 GLN 99 HE22 -0.24 -0.03 0.01 -0.04 7.69 7.39 1oteA1 MET 100 H -0.04 0.24 -0.45 -0.55 8.47 7.67 1oteA1 MET 100 HA -0.00 0.05 0.32 -0.75 4.52 4.14 1oteA1 MET 100 HB2 0.06 0.04 0.02 -0.04 2.15 2.23 1oteA1 MET 100 HB3 0.03 0.31 -0.05 -0.04 2.03 2.28 1oteA1 MET 100 HG2 0.06 -0.10 -0.57 -0.04 2.63 1.99 1oteA1 MET 100 HG3 0.11 0.14 -0.51 -0.04 2.56 2.25 1oteA1 MET 100 HE3 0.23 0.08 -0.09 -0.04 2.10 2.28 1oteA1 THR 101 H 0.02 0.13 0.05 -0.55 8.28 7.93 1oteA1 THR 101 HA 0.02 0.05 0.56 -0.75 4.39 4.27 1oteA1 THR 101 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1oteA1 THR 101 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1oteA1 PRO 102 HA 0.09 0.20 0.49 -0.51 4.44 4.71 1oteA1 PRO 102 HB2 0.03 -0.03 0.09 -0.04 2.28 2.33 1oteA1 PRO 102 HB3 0.05 -0.03 0.03 -0.04 2.02 2.02 1oteA1 PRO 102 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1oteA1 PRO 102 HG3 0.04 0.08 0.13 -0.04 2.03 2.24 1oteA1 PRO 102 HD2 0.03 0.04 0.22 -0.04 3.68 3.92 1oteA1 PRO 102 HD3 0.03 0.15 0.30 -0.04 3.65 4.09 1oteA1 THR 103 H 0.11 0.44 0.28 -0.55 8.28 8.56 1oteA1 THR 103 HA 0.03 0.10 0.93 -0.75 4.39 4.70 1oteA1 THR 103 HB 0.12 -0.08 0.14 -0.04 4.32 4.46 1oteA1 THR 103 HG23 0.03 0.00 -0.10 -0.04 1.22 1.12 1oteA1 LYS 104 H -0.00 0.18 0.18 -0.55 8.42 8.23 1oteA1 LYS 104 HA -0.03 0.10 0.73 -0.75 4.32 4.37 1oteA1 LYS 104 HB2 -0.01 0.02 0.18 -0.04 1.87 2.01 1oteA1 LYS 104 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.68 1oteA1 LYS 104 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.41 1oteA1 LYS 104 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1oteA1 LYS 104 HD2 -0.02 0.11 0.05 -0.04 1.69 1.79 1oteA1 LYS 104 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 1oteA1 LYS 104 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1oteA1 LYS 104 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1oteA1 VAL 105 H -0.10 0.70 0.49 -0.55 8.24 8.77 1oteA1 VAL 105 HA -0.11 0.14 0.97 -0.75 4.13 4.37 1oteA1 VAL 105 HB -0.17 0.04 0.03 -0.04 2.12 1.98 1oteA1 VAL 105 HG13 -0.15 -0.00 -0.36 -0.04 0.97 0.42 1oteA1 VAL 105 HG23 -0.68 -0.01 -0.22 -0.04 0.95 -0.00 1oteA1 LYS 106 H -0.16 0.68 0.30 -0.55 8.42 8.69 1oteA1 LYS 106 HA -0.07 0.18 0.89 -0.75 4.32 4.56 1oteA1 LYS 106 HB2 -0.12 -0.01 -0.02 -0.04 1.87 1.68 1oteA1 LYS 106 HB3 -0.34 -0.05 0.04 -0.04 1.79 1.41 1oteA1 LYS 106 HG2 0.18 -0.03 -0.15 -0.04 1.46 1.42 1oteA1 LYS 106 HG3 0.03 0.09 0.01 -0.04 1.46 1.55 1oteA1 LYS 106 HD2 0.03 -0.02 -0.13 -0.04 1.69 1.52 1oteA1 LYS 106 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1oteA1 LYS 106 HE2 -0.05 0.00 -0.07 -0.04 2.99 2.83 1oteA1 LYS 106 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 1oteA1 VAL 107 H -0.23 0.80 0.37 -0.55 8.24 8.64 1oteA1 VAL 107 HA 0.07 0.36 1.05 -0.75 4.13 4.86 1oteA1 VAL 107 HB -1.52 0.00 0.05 -0.04 2.12 0.62 1oteA1 VAL 107 HG13 -0.38 -0.01 -0.18 -0.04 0.97 0.35 1oteA1 VAL 107 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.61 1oteA1 HIS 108 H 0.21 0.67 0.30 -0.55 8.41 9.04 1oteA1 HIS 108 HA -0.10 0.35 1.04 -0.75 4.63 5.17 1oteA1 HIS 108 HB2 -0.44 0.00 -0.07 -0.04 3.26 2.71 1oteA1 HIS 108 HB3 -0.28 -0.10 0.12 -0.04 3.20 2.89 1oteA1 HIS 108 HD2 -0.02 0.20 -0.12 -0.04 6.97 6.99 1oteA1 HIS 108 HE1 -0.14 0.06 -0.15 -0.04 7.75 7.48 1oteA1 MET 109 H 0.12 0.69 0.31 -0.55 8.47 9.05 1oteA1 MET 109 HA -0.06 0.29 1.02 -0.75 4.52 5.01 1oteA1 MET 109 HB2 0.17 -0.02 0.07 -0.04 2.15 2.32 1oteA1 MET 109 HB3 0.17 -0.01 -0.08 -0.04 2.03 2.08 1oteA1 MET 109 HG2 0.12 0.03 0.03 -0.04 2.63 2.76 1oteA1 MET 109 HG3 0.02 -0.03 -0.15 -0.04 2.56 2.35 1oteA1 MET 109 HE3 0.24 0.01 -0.16 -0.04 2.10 2.15 1oteA1 LYS 110 H -0.02 0.58 0.25 -0.55 8.42 8.67 1oteA1 LYS 110 HA 0.05 0.35 0.76 -0.75 4.32 4.73 1oteA1 LYS 110 HB2 -0.33 0.00 -0.31 -0.04 1.87 1.19 1oteA1 LYS 110 HB3 0.06 -0.12 -0.06 -0.04 1.79 1.63 1oteA1 LYS 110 HG2 0.11 -0.20 -0.07 -0.04 1.46 1.26 1oteA1 LYS 110 HG3 0.12 0.24 -0.02 -0.04 1.46 1.75 1oteA1 LYS 110 HD2 0.10 0.17 0.23 -0.04 1.69 2.15 1oteA1 LYS 110 HD3 0.15 -0.06 0.00 -0.04 1.68 1.74 1oteA1 LYS 110 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 1oteA1 LYS 110 HE3 0.08 0.04 0.04 -0.04 2.99 3.10 1oteA1 LYS 111 H 0.11 0.57 0.23 -0.55 8.42 8.77 1oteA1 LYS 111 HA 0.15 -0.05 0.63 -0.75 4.32 4.30 1oteA1 LYS 111 HB2 0.16 -0.09 0.09 -0.04 1.87 1.98 1oteA1 LYS 111 HB3 0.08 0.05 0.12 -0.04 1.79 2.01 1oteA1 LYS 111 HG2 0.00 0.21 -0.36 -0.04 1.46 1.27 1oteA1 LYS 111 HG3 -0.08 -0.08 0.06 -0.04 1.46 1.32 1oteA1 LYS 111 HD2 0.05 0.03 -0.00 -0.04 1.69 1.72 1oteA1 LYS 111 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 1oteA1 LYS 111 HE2 -0.01 -0.10 0.06 -0.04 2.99 2.90 1oteA1 LYS 111 HE3 0.10 -0.07 0.01 -0.04 2.99 2.99 1oteA1 ALA 112 H -0.23 0.47 0.44 -0.55 8.40 8.53 1oteA1 ALA 112 HA 0.33 0.13 0.67 -0.75 4.34 4.72 1oteA1 ALA 112 HB3 -0.28 -0.02 -0.01 -0.04 1.41 1.06 1oteA1 LEU 113 H 0.16 0.18 0.12 -0.55 8.37 8.28 1oteA1 LEU 113 HA 0.03 0.16 0.37 -0.75 4.35 4.16 1oteA1 LEU 113 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 1oteA1 LEU 113 HB3 0.04 0.05 0.03 -0.04 1.64 1.72 1oteA1 LEU 113 HG 0.12 0.06 -0.08 -0.04 1.64 1.70 1oteA1 LEU 113 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 1oteA1 LEU 113 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.78 1oteA1 SER 114 H -0.04 -0.00 -0.25 -0.55 8.46 7.62 1oteA1 SER 114 HA -0.03 0.15 0.42 -0.75 4.49 4.28 1oteA1 SER 114 HB2 -0.08 0.06 0.01 -0.04 3.95 3.91 1oteA1 SER 114 HB3 -0.06 0.06 0.07 -0.04 3.93 3.95 1oteA1 GLY 115 H -0.12 0.21 -0.34 -0.55 8.43 7.63 1oteA1 GLY 115 HA2 -0.08 0.11 0.30 -0.51 4.01 3.83 1oteA1 GLY 115 HA3 -0.05 0.17 0.62 -0.51 4.01 4.25 1oteA1 ASP 116 H -0.22 -0.08 -0.12 -0.55 8.40 7.44 1oteA1 ASP 116 HA -0.06 0.27 0.90 -0.75 4.63 4.98 1oteA1 ASP 116 HB2 -0.04 -0.06 0.12 -0.04 2.71 2.69 1oteA1 ASP 116 HB3 -0.04 0.11 -0.10 -0.04 2.70 2.63 1oteA1 SER 117 H -0.58 0.13 0.14 -0.55 8.46 7.61 1oteA1 SER 117 HA -0.30 0.30 0.82 -0.75 4.49 4.55 1oteA1 SER 117 HB2 -0.31 0.06 0.04 -0.04 3.95 3.70 1oteA1 SER 117 HB3 -0.23 0.03 -0.22 -0.04 3.93 3.47 1oteA1 TYR 118 H -0.23 0.59 0.35 -0.55 8.29 8.45 1oteA1 TYR 118 HA -0.11 0.02 0.93 -0.75 4.56 4.64 1oteA1 TYR 118 HB2 0.32 -0.00 -0.10 -0.04 3.06 3.24 1oteA1 TYR 118 HB3 0.08 0.04 -0.15 -0.04 2.98 2.90 1oteA1 TYR 118 HD2 -0.01 0.04 -0.29 -0.04 7.15 6.86 1oteA1 TYR 118 HE2 -0.06 0.03 -0.24 -0.04 6.85 6.54 1oteA1 TRP 119 H 0.10 0.79 0.31 -0.55 7.97 8.62 1oteA1 TRP 119 HA -0.22 0.26 1.02 -0.75 4.62 4.93 1oteA1 TRP 119 HB2 -0.56 0.06 0.13 -0.04 3.23 2.81 1oteA1 TRP 119 HB3 -1.51 0.00 -0.09 -0.04 3.23 1.59 1oteA1 TRP 119 HD1 -0.00 0.16 -0.23 -0.04 7.22 7.11 1oteA1 TRP 119 HE1 0.04 -0.05 -0.04 -0.04 10.20 10.10 1oteA1 TRP 119 HE3 -0.10 0.14 -0.28 -0.04 7.59 7.31 1oteA1 TRP 119 HZ2 0.05 0.09 -0.19 -0.04 7.44 7.34 1oteA1 TRP 119 HZ3 0.06 -0.05 -0.31 -0.04 7.13 6.79 1oteA1 TRP 119 HH2 0.05 0.07 -0.11 -0.04 7.19 7.16 1oteA1 VAL 120 H -0.08 0.73 0.38 -0.55 8.24 8.73 1oteA1 VAL 120 HA -0.10 0.18 0.87 -0.75 4.13 4.33 1oteA1 VAL 120 HB -0.19 -0.07 0.10 -0.04 2.12 1.92 1oteA1 VAL 120 HG13 0.15 0.00 -0.21 -0.04 0.97 0.87 1oteA1 VAL 120 HG23 -0.05 0.00 -0.20 -0.04 0.95 0.66 1oteA1 PHE 121 H -0.05 0.81 0.29 -0.55 8.34 8.83 1oteA1 PHE 121 HA 0.24 0.31 0.98 -0.75 4.62 5.39 1oteA1 PHE 121 HB2 -0.11 -0.02 0.20 -0.04 3.15 3.17 1oteA1 PHE 121 HB3 0.03 -0.00 0.04 -0.04 3.06 3.08 1oteA1 PHE 121 HD2 -0.13 0.08 -0.03 -0.04 7.28 7.16 1oteA1 PHE 121 HE2 -0.45 -0.01 -0.14 -0.04 7.38 6.75 1oteA1 PHE 121 HZ -1.09 -0.02 -0.17 -0.04 7.32 5.99 1oteA1 VAL 122 H 0.48 0.57 0.28 -0.55 8.24 9.01 1oteA1 VAL 122 HA 0.24 0.41 1.12 -0.75 4.13 5.13 1oteA1 VAL 122 HB 0.24 -0.13 -0.00 -0.04 2.12 2.19 1oteA1 VAL 122 HG13 0.17 0.00 -0.19 -0.04 0.97 0.92 1oteA1 VAL 122 HG23 0.38 -0.00 -0.39 -0.04 0.95 0.89 1oteA1 LYS 123 H -0.19 0.64 0.39 -0.55 8.42 8.71 1oteA1 LYS 123 HA -0.04 0.12 0.66 -0.75 4.32 4.30 1oteA1 LYS 123 HB2 -0.21 0.06 0.21 -0.04 1.87 1.89 1oteA1 LYS 123 HB3 -0.36 -0.04 0.07 -0.04 1.79 1.42 1oteA1 LYS 123 HG2 -1.40 -0.05 -0.03 -0.04 1.46 -0.06 1oteA1 LYS 123 HG3 -0.45 0.10 -0.17 -0.04 1.46 0.90 1oteA1 LYS 123 HD2 -0.31 0.06 0.00 -0.04 1.69 1.40 1oteA1 LYS 123 HD3 -0.83 -0.09 -0.05 -0.04 1.68 0.68 1oteA1 LYS 123 HE2 -0.54 -0.05 -0.10 -0.04 2.99 2.26 1oteA1 LYS 123 HE3 -0.30 0.04 -0.06 -0.04 2.99 2.62 1oteA1 ARG 124 H -0.06 0.12 0.18 -0.55 8.46 8.15 1oteA1 ARG 124 HA -0.06 0.20 0.67 -0.75 4.34 4.39 1oteA1 ARG 124 HB2 -0.03 -0.05 0.12 -0.04 1.90 1.89 1oteA1 ARG 124 HB3 -0.03 0.10 0.09 -0.04 1.80 1.92 1oteA1 ARG 124 HG2 0.01 0.08 0.05 -0.04 1.67 1.77 1oteA1 ARG 124 HG3 0.01 -0.09 0.07 -0.04 1.67 1.62 1oteA1 ARG 124 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1oteA1 ARG 124 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 1oteA1 VAL 125 H -0.06 0.59 0.13 -0.55 8.24 8.35 1oteA1 VAL 125 HA -0.07 0.22 0.56 -0.75 4.13 4.10 1oteA1 VAL 125 HB -0.04 0.01 -0.00 -0.04 2.12 2.04 1oteA1 VAL 125 HG13 -0.09 -0.00 -0.29 -0.04 0.97 0.54 1oteA1 VAL 125 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.65