============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 6.414 28.889 49.973 -99.200 -91.000 PHE 36 1.000 4.068 24.116 39.620 -99.200 -91.000 HIS 37 0.900 6.160 17.671 31.623 -99.200 -91.000 TRP 38 1.040 7.616 15.988 39.151 -99.200 -91.000 TRP6 38 1.020 7.791 14.589 41.042 -99.200 -91.000 TYR 50 0.840 0.500 -5.431 31.822 -99.200 -91.000 PHE 55 1.000 4.182 -1.199 30.491 -99.200 -91.000 PHE 56 1.000 9.752 5.848 29.328 -99.200 -91.000 HIS 60 0.900 1.721 17.869 32.102 -99.200 -91.000 PHE 61 1.000 3.232 16.937 40.741 -99.200 -91.000 TYR 65 0.840 0.348 17.991 44.356 -99.200 -91.000 PHE 67 1.000 -4.472 23.038 49.604 -99.200 -91.000 PHE 74 1.000 0.268 3.289 32.073 -99.200 -91.000 TYR 79 0.840 -6.070 -5.813 25.348 -99.200 -91.000 HIS 80 0.900 -5.514 -1.951 33.318 -99.200 -91.000 TRP 98 1.040 -5.524 15.304 45.497 -99.200 -91.000 TRP6 98 1.020 -3.656 13.898 45.094 -99.200 -91.000 TYR 132 0.840 -9.818 -8.682 34.380 -99.200 -91.000 TYR 139 0.840 -6.210 -8.502 30.830 -99.200 -91.000 TRP 146 1.040 -1.598 -4.897 22.364 -99.200 -91.000 TRP6 146 1.020 -2.921 -2.958 22.601 -99.200 -91.000 TYR 150 0.840 2.523 -1.478 20.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x23B1 GLY -5 HA2 -0.04 -0.06 0.15 -0.51 4.01 3.55 1x23B1 GLY -5 HA3 -0.11 -0.03 0.18 -0.51 4.01 3.55 1x23B1 SER -4 H 0.08 0.04 0.14 -0.55 8.46 8.17 1x23B1 SER -4 HA 0.05 0.25 0.83 -0.75 4.49 4.87 1x23B1 SER -4 HB2 0.07 0.05 0.15 -0.04 3.95 4.17 1x23B1 SER -4 HB3 0.08 0.05 0.07 -0.04 3.93 4.08 1x23B1 PRO -3 HA 0.10 0.14 0.43 -0.51 4.44 4.59 1x23B1 PRO -3 HB2 0.05 0.03 0.03 -0.04 2.28 2.34 1x23B1 PRO -3 HB3 0.05 0.06 0.11 -0.04 2.02 2.21 1x23B1 PRO -3 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 1x23B1 PRO -3 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 1x23B1 PRO -3 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1x23B1 PRO -3 HD3 0.04 0.22 0.27 -0.04 3.65 4.14 1x23B1 GLU -2 H 0.12 0.10 -0.22 -0.55 8.60 8.06 1x23B1 GLU -2 HA 0.17 0.26 0.49 -0.75 4.29 4.46 1x23B1 GLU -2 HB2 0.16 -0.01 0.05 -0.04 2.09 2.24 1x23B1 GLU -2 HB3 0.36 -0.01 0.13 -0.04 1.99 2.43 1x23B1 GLU -2 HG2 -0.06 0.07 0.09 -0.04 2.34 2.41 1x23B1 GLU -2 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 1x23B1 PHE -1 H 0.27 0.42 -0.56 -0.55 8.34 7.92 1x23B1 PHE -1 HA 0.07 0.01 0.29 -0.75 4.62 4.24 1x23B1 PHE -1 HB2 0.05 -0.06 0.14 -0.04 3.15 3.23 1x23B1 PHE -1 HB3 0.06 0.11 0.10 -0.04 3.06 3.29 1x23B1 PHE -1 HD2 0.04 -0.01 -0.05 -0.04 7.28 7.23 1x23B1 PHE -1 HE2 0.03 0.02 -0.02 -0.04 7.38 7.36 1x23B1 PHE -1 HZ 0.02 0.02 -0.01 -0.04 7.32 7.30 1x23B1 MET 1 H 0.19 0.26 -0.06 -0.55 8.47 8.31 1x23B1 MET 1 HA -0.26 0.00 0.41 -0.75 4.52 3.92 1x23B1 MET 1 HB2 0.17 0.05 0.14 -0.04 2.15 2.46 1x23B1 MET 1 HB3 0.09 0.08 0.01 -0.04 2.03 2.17 1x23B1 MET 1 HG2 0.14 -0.02 0.06 -0.04 2.63 2.77 1x23B1 MET 1 HG3 0.29 -0.03 0.04 -0.04 2.56 2.82 1x23B1 MET 1 HE3 0.19 0.01 0.03 -0.04 2.10 2.28 1x23B1 ALA 2 H 0.09 0.14 -0.22 -0.55 8.40 7.86 1x23B1 ALA 2 HA 0.04 0.18 0.29 -0.75 4.34 4.09 1x23B1 ALA 2 HB3 0.31 0.03 0.09 -0.04 1.41 1.79 1x23B1 LEU 3 H -0.03 0.55 -0.07 -0.55 8.37 8.28 1x23B1 LEU 3 HA -0.31 0.02 0.51 -0.75 4.35 3.82 1x23B1 LEU 3 HB2 -0.07 0.08 0.15 -0.04 1.64 1.76 1x23B1 LEU 3 HB3 -0.09 -0.04 0.00 -0.04 1.64 1.47 1x23B1 LEU 3 HG 0.16 0.08 0.04 -0.04 1.64 1.87 1x23B1 LEU 3 HD13 0.16 -0.03 -0.07 -0.04 0.93 0.96 1x23B1 LEU 3 HD23 -0.20 -0.01 0.00 -0.04 0.89 0.64 1x23B1 LYS 4 H -0.42 0.67 -0.04 -0.55 8.42 8.08 1x23B1 LYS 4 HA -0.20 -0.01 0.47 -0.75 4.32 3.83 1x23B1 LYS 4 HB2 -0.83 0.01 0.13 -0.04 1.87 1.14 1x23B1 LYS 4 HB3 -0.40 0.11 0.16 -0.04 1.79 1.62 1x23B1 LYS 4 HG2 -0.11 -0.01 -0.09 -0.04 1.46 1.21 1x23B1 LYS 4 HG3 -0.11 -0.04 0.06 -0.04 1.46 1.33 1x23B1 LYS 4 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1x23B1 LYS 4 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.59 1x23B1 LYS 4 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.03 1x23B1 LYS 4 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1x23B1 ARG 5 H -0.16 0.56 -0.20 -0.55 8.46 8.11 1x23B1 ARG 5 HA -0.07 0.00 0.37 -0.75 4.34 3.89 1x23B1 ARG 5 HB2 -0.12 0.02 0.09 -0.04 1.90 1.85 1x23B1 ARG 5 HB3 -0.05 0.15 0.10 -0.04 1.80 1.96 1x23B1 ARG 5 HG2 -0.25 0.01 -0.05 -0.04 1.67 1.34 1x23B1 ARG 5 HG3 0.12 -0.05 -0.28 -0.04 1.67 1.41 1x23B1 ARG 5 HD2 -0.03 -0.11 0.12 -0.04 3.22 3.15 1x23B1 ARG 5 HD3 -0.10 0.02 0.04 -0.04 3.22 3.13 1x23B1 ILE 6 H -0.19 0.62 -0.07 -0.55 8.25 8.06 1x23B1 ILE 6 HA -0.33 -0.03 0.47 -0.75 4.18 3.53 1x23B1 ILE 6 HB -0.41 0.03 0.14 -0.04 1.89 1.60 1x23B1 ILE 6 HG12 -1.79 -0.09 0.01 -0.04 1.49 -0.41 1x23B1 ILE 6 HG13 -0.45 0.13 0.07 -0.04 1.21 0.93 1x23B1 ILE 6 HG23 -0.33 0.04 -0.06 -0.04 0.93 0.53 1x23B1 ILE 6 HD13 -0.94 0.00 -0.15 -0.04 0.88 -0.24 1x23B1 ASN 7 H -0.11 0.62 -0.12 -0.55 8.53 8.37 1x23B1 ASN 7 HA 0.01 0.02 0.53 -0.75 4.76 4.57 1x23B1 ASN 7 HB2 -0.07 0.14 0.18 -0.04 2.88 3.09 1x23B1 ASN 7 HB3 -0.03 -0.05 -0.00 -0.04 2.79 2.66 1x23B1 ASN 7 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 1x23B1 ASN 7 HD22 -0.03 -0.02 0.07 -0.04 7.74 7.73 1x23B1 LYS 8 H -0.04 0.58 -0.15 -0.55 8.42 8.25 1x23B1 LYS 8 HA 0.00 -0.00 0.53 -0.75 4.32 4.10 1x23B1 LYS 8 HB2 -0.02 0.04 0.14 -0.04 1.87 1.98 1x23B1 LYS 8 HB3 -0.02 0.14 0.19 -0.04 1.79 2.06 1x23B1 LYS 8 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.41 1x23B1 LYS 8 HG3 0.01 -0.04 -0.18 -0.04 1.46 1.21 1x23B1 LYS 8 HD2 0.01 -0.07 0.09 -0.04 1.69 1.68 1x23B1 LYS 8 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 1x23B1 LYS 8 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1x23B1 LYS 8 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1x23B1 GLU 9 H 0.03 0.61 -0.07 -0.55 8.60 8.62 1x23B1 GLU 9 HA 0.08 -0.01 0.46 -0.75 4.29 4.07 1x23B1 GLU 9 HB2 0.03 0.16 0.21 -0.04 2.09 2.46 1x23B1 GLU 9 HB3 0.13 -0.16 0.07 -0.04 1.99 2.00 1x23B1 GLU 9 HG2 0.08 -0.05 0.07 -0.04 2.34 2.40 1x23B1 GLU 9 HG3 0.06 0.29 0.11 -0.04 2.34 2.77 1x23B1 LEU 10 H 0.20 0.60 -0.13 -0.55 8.37 8.51 1x23B1 LEU 10 HA 0.17 0.01 0.44 -0.75 4.35 4.22 1x23B1 LEU 10 HB2 0.16 0.18 0.22 -0.04 1.64 2.15 1x23B1 LEU 10 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 1x23B1 LEU 10 HG -0.54 -0.02 0.05 -0.04 1.64 1.09 1x23B1 LEU 10 HD13 -0.22 -0.01 0.03 -0.04 0.93 0.69 1x23B1 LEU 10 HD23 -0.40 -0.01 0.10 -0.04 0.89 0.54 1x23B1 SER 11 H 0.04 0.45 -0.23 -0.55 8.46 8.17 1x23B1 SER 11 HA -0.00 0.02 0.38 -0.75 4.49 4.14 1x23B1 SER 11 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 1x23B1 SER 11 HB3 0.00 0.06 0.16 -0.04 3.93 4.11 1x23B1 ASP 12 H 0.04 0.62 -0.01 -0.55 8.40 8.50 1x23B1 ASP 12 HA 0.02 -0.00 0.39 -0.75 4.63 4.29 1x23B1 ASP 12 HB2 0.05 0.03 0.18 -0.04 2.71 2.93 1x23B1 ASP 12 HB3 0.04 -0.03 0.00 -0.04 2.70 2.66 1x23B1 LEU 13 H 0.08 0.63 -0.15 -0.55 8.37 8.39 1x23B1 LEU 13 HA 0.06 0.06 0.33 -0.75 4.35 4.04 1x23B1 LEU 13 HB2 0.16 -0.02 0.11 -0.04 1.64 1.85 1x23B1 LEU 13 HB3 0.08 0.12 0.08 -0.04 1.64 1.88 1x23B1 LEU 13 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1x23B1 LEU 13 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 1x23B1 LEU 13 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.95 1x23B1 ALA 14 H 0.01 0.38 -0.32 -0.55 8.40 7.93 1x23B1 ALA 14 HA -0.02 0.03 0.43 -0.75 4.34 4.03 1x23B1 ALA 14 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1x23B1 ARG 15 H 0.01 0.45 -0.06 -0.55 8.46 8.31 1x23B1 ARG 15 HA -0.00 0.02 0.57 -0.75 4.34 4.17 1x23B1 ARG 15 HB2 0.00 -0.09 0.10 -0.04 1.90 1.87 1x23B1 ARG 15 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1x23B1 ARG 15 HG2 0.01 0.00 0.12 -0.04 1.67 1.76 1x23B1 ARG 15 HG3 0.01 0.17 -0.08 -0.04 1.67 1.74 1x23B1 ARG 15 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1x23B1 ARG 15 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.10 1x23B1 ASP 16 H 0.01 0.33 -0.54 -0.55 8.40 7.65 1x23B1 ASP 16 HA 0.01 0.10 0.72 -0.75 4.63 4.70 1x23B1 ASP 16 HB2 0.01 -0.04 -0.24 -0.04 2.71 2.40 1x23B1 ASP 16 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1x23B1 PRO 17 HA 0.03 0.07 0.60 -0.51 4.44 4.63 1x23B1 PRO 17 HB2 0.01 0.08 0.03 -0.04 2.28 2.35 1x23B1 PRO 17 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 1x23B1 PRO 17 HG2 0.00 -0.10 0.06 -0.04 2.03 1.95 1x23B1 PRO 17 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1x23B1 PRO 17 HD2 0.00 0.02 0.00 -0.04 3.68 3.67 1x23B1 PRO 17 HD3 0.00 0.32 -0.19 -0.04 3.65 3.74 1x23B1 PRO 18 HA 0.02 0.01 0.55 -0.51 4.44 4.51 1x23B1 PRO 18 HB2 0.02 0.07 -0.06 -0.04 2.28 2.26 1x23B1 PRO 18 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1x23B1 PRO 18 HG2 0.04 -0.04 0.10 -0.04 2.03 2.09 1x23B1 PRO 18 HG3 0.04 -0.00 0.09 -0.04 2.03 2.11 1x23B1 PRO 18 HD2 0.04 0.09 0.17 -0.04 3.68 3.94 1x23B1 PRO 18 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 1x23B1 ALA 19 H 0.02 0.03 0.13 -0.55 8.40 8.04 1x23B1 ALA 19 HA 0.01 0.06 0.30 -0.75 4.34 3.95 1x23B1 ALA 19 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1x23B1 GLN 20 H 0.01 0.10 0.17 -0.55 8.47 8.20 1x23B1 GLN 20 HA 0.01 0.00 0.32 -0.75 4.36 3.93 1x23B1 GLN 20 HB2 0.03 0.11 -0.30 -0.04 2.15 1.95 1x23B1 GLN 20 HB3 0.03 -0.08 0.20 -0.04 2.02 2.14 1x23B1 GLN 20 HG2 0.02 0.00 0.04 -0.04 2.40 2.42 1x23B1 GLN 20 HG3 0.02 -0.06 0.00 -0.04 2.39 2.31 1x23B1 GLN 20 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 1x23B1 GLN 20 HE22 0.03 -0.05 -0.06 -0.04 7.69 7.57 1x23B1 CYS 21 H 0.00 0.37 -0.24 -0.55 8.50 8.09 1x23B1 CYS 21 HA -0.02 0.26 0.86 -0.75 4.58 4.92 1x23B1 CYS 21 HB2 0.01 0.02 -0.05 -0.04 2.97 2.91 1x23B1 CYS 21 HB3 0.00 -0.05 0.00 -0.04 2.97 2.88 1x23B1 SER 22 H -0.06 0.60 0.32 -0.55 8.46 8.78 1x23B1 SER 22 HA -0.03 0.18 0.83 -0.75 4.49 4.71 1x23B1 SER 22 HB2 -0.09 -0.05 0.05 -0.04 3.95 3.83 1x23B1 SER 22 HB3 -0.07 0.01 -0.06 -0.04 3.93 3.76 1x23B1 ALA 23 H -0.05 0.31 0.19 -0.55 8.40 8.31 1x23B1 ALA 23 HA -0.01 0.33 0.97 -0.75 4.34 4.87 1x23B1 ALA 23 HB3 0.24 -0.02 -0.08 -0.04 1.41 1.51 1x23B1 GLY 24 H -0.16 0.62 0.38 -0.55 8.43 8.73 1x23B1 GLY 24 HA2 -1.45 0.02 0.29 -0.51 4.01 2.35 1x23B1 GLY 24 HA3 -0.54 0.10 0.58 -0.51 4.01 3.64 1x23B1 PRO 25 HA -0.26 0.18 0.52 -0.51 4.44 4.37 1x23B1 PRO 25 HB2 -0.13 0.19 -0.29 -0.04 2.28 2.01 1x23B1 PRO 25 HB3 -0.16 -0.02 -0.01 -0.04 2.02 1.79 1x23B1 PRO 25 HG2 -0.27 0.03 0.01 -0.04 2.03 1.76 1x23B1 PRO 25 HG3 -0.28 -0.01 0.01 -0.04 2.03 1.70 1x23B1 PRO 25 HD2 -0.60 0.10 0.24 -0.04 3.68 3.38 1x23B1 PRO 25 HD3 -1.25 0.10 0.17 -0.04 3.65 2.63 1x23B1 VAL 26 H -0.10 0.69 0.36 -0.55 8.24 8.64 1x23B1 VAL 26 HA -0.12 0.07 0.82 -0.75 4.13 4.15 1x23B1 VAL 26 HB -0.13 -0.03 0.07 -0.04 2.12 1.98 1x23B1 VAL 26 HG13 -0.50 0.07 -0.11 -0.04 0.97 0.40 1x23B1 VAL 26 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.87 1x23B1 GLY 27 H -0.07 0.18 0.07 -0.55 8.43 8.06 1x23B1 GLY 27 HA2 -0.04 0.05 0.31 -0.51 4.01 3.82 1x23B1 GLY 27 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.81 1x23B1 ASP 28 H 0.01 0.09 0.18 -0.55 8.40 8.13 1x23B1 ASP 28 HA -0.00 0.16 0.37 -0.75 4.63 4.40 1x23B1 ASP 28 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 1x23B1 ASP 28 HB3 0.03 -0.01 0.15 -0.04 2.70 2.83 1x23B1 ASP 29 H 0.05 0.55 -0.27 -0.55 8.40 8.18 1x23B1 ASP 29 HA 0.15 0.05 0.70 -0.75 4.63 4.77 1x23B1 ASP 29 HB2 0.14 -0.03 0.09 -0.04 2.71 2.86 1x23B1 ASP 29 HB3 0.16 0.17 0.26 -0.04 2.70 3.25 1x23B1 MET 30 H 0.12 0.22 0.19 -0.55 8.47 8.45 1x23B1 MET 30 HA 0.15 0.15 0.34 -0.75 4.52 4.41 1x23B1 MET 30 HB2 -0.19 -0.04 0.07 -0.04 2.15 1.95 1x23B1 MET 30 HB3 -0.10 0.01 0.05 -0.04 2.03 1.95 1x23B1 MET 30 HG2 0.01 0.09 0.04 -0.04 2.63 2.72 1x23B1 MET 30 HG3 -0.04 -0.02 0.02 -0.04 2.56 2.48 1x23B1 MET 30 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.06 1x23B1 PHE 31 H 0.36 0.00 -0.29 -0.55 8.34 7.86 1x23B1 PHE 31 HA 0.16 0.16 0.59 -0.75 4.62 4.78 1x23B1 PHE 31 HB2 0.13 -0.05 0.01 -0.04 3.15 3.21 1x23B1 PHE 31 HB3 0.14 0.13 0.12 -0.04 3.06 3.41 1x23B1 PHE 31 HD2 0.07 0.06 -0.09 -0.04 7.28 7.28 1x23B1 PHE 31 HE2 0.04 0.06 -0.04 -0.04 7.38 7.39 1x23B1 PHE 31 HZ 0.02 0.01 0.03 -0.04 7.32 7.35 1x23B1 HIS 32 H 0.43 0.38 -0.38 -0.55 8.41 8.29 1x23B1 HIS 32 HA 0.09 0.29 1.03 -0.75 4.63 5.29 1x23B1 HIS 32 HB2 0.24 -0.04 -0.04 -0.04 3.26 3.39 1x23B1 HIS 32 HB3 0.18 -0.04 0.17 -0.04 3.20 3.47 1x23B1 HIS 32 HD2 0.11 -0.05 0.01 -0.04 6.97 6.99 1x23B1 HIS 32 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.60 1x23B1 TRP 33 H 0.28 0.72 0.31 -0.55 7.97 8.73 1x23B1 TRP 33 HA -0.08 0.14 1.00 -0.75 4.62 4.93 1x23B1 TRP 33 HB2 -0.01 -0.06 -0.04 -0.04 3.23 3.07 1x23B1 TRP 33 HB3 -0.01 0.07 -0.09 -0.04 3.23 3.16 1x23B1 TRP 33 HD1 0.11 -0.08 -0.74 -0.04 7.22 6.47 1x23B1 TRP 33 HE1 -0.15 0.12 0.01 -0.04 10.20 10.15 1x23B1 TRP 33 HE3 0.05 0.01 -0.18 -0.04 7.59 7.43 1x23B1 TRP 33 HZ2 -0.17 0.08 -0.00 -0.04 7.44 7.31 1x23B1 TRP 33 HZ3 0.05 -0.01 -0.18 -0.04 7.13 6.95 1x23B1 TRP 33 HH2 -0.01 -0.05 -0.21 -0.04 7.19 6.88 1x23B1 GLN 34 H 0.00 0.71 0.36 -0.55 8.47 9.00 1x23B1 GLN 34 HA 0.05 0.22 1.02 -0.75 4.36 4.90 1x23B1 GLN 34 HB2 -0.03 -0.05 0.07 -0.04 2.15 2.10 1x23B1 GLN 34 HB3 0.05 0.01 -0.02 -0.04 2.02 2.03 1x23B1 GLN 34 HG2 0.05 0.01 0.15 -0.04 2.40 2.57 1x23B1 GLN 34 HG3 0.04 -0.07 0.01 -0.04 2.39 2.33 1x23B1 GLN 34 HE21 0.20 -0.08 -0.11 -0.04 6.97 6.94 1x23B1 GLN 34 HE22 0.09 -0.05 -0.06 -0.04 7.69 7.63 1x23B1 ALA 35 H 0.02 0.61 0.39 -0.55 8.40 8.87 1x23B1 ALA 35 HA -0.02 0.32 1.12 -0.75 4.34 5.01 1x23B1 ALA 35 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 1x23B1 THR 36 H -0.12 0.72 0.44 -0.55 8.28 8.77 1x23B1 THR 36 HA -0.35 0.27 0.82 -0.75 4.39 4.38 1x23B1 THR 36 HB -0.39 0.03 -0.04 -0.04 4.32 3.89 1x23B1 THR 36 HG23 -0.99 -0.02 -0.15 -0.04 1.22 0.02 1x23B1 ILE 37 H -0.08 0.68 0.34 -0.55 8.25 8.64 1x23B1 ILE 37 HA -0.02 0.28 0.92 -0.75 4.18 4.61 1x23B1 ILE 37 HB -0.02 -0.05 0.03 -0.04 1.89 1.81 1x23B1 ILE 37 HG12 -0.03 0.07 0.03 -0.04 1.49 1.52 1x23B1 ILE 37 HG13 -0.07 -0.07 -0.42 -0.04 1.21 0.61 1x23B1 ILE 37 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 1x23B1 ILE 37 HD13 -0.10 -0.03 -0.14 -0.04 0.88 0.57 1x23B1 MET 38 H 0.04 0.56 0.26 -0.55 8.47 8.79 1x23B1 MET 38 HA 0.20 0.32 1.01 -0.75 4.52 5.30 1x23B1 MET 38 HB2 0.08 -0.02 0.02 -0.04 2.15 2.18 1x23B1 MET 38 HB3 0.11 -0.00 0.09 -0.04 2.03 2.18 1x23B1 MET 38 HG2 0.03 0.06 0.02 -0.04 2.63 2.69 1x23B1 MET 38 HG3 0.04 -0.07 0.00 -0.04 2.56 2.48 1x23B1 MET 38 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.90 1x23B1 GLY 39 H 0.38 0.37 0.08 -0.55 8.43 8.71 1x23B1 GLY 39 HA2 0.08 0.13 0.53 -0.51 4.01 4.24 1x23B1 GLY 39 HA3 0.31 -0.10 0.15 -0.51 4.01 3.87 1x23B1 PRO 40 HA 0.09 0.14 0.64 -0.51 4.44 4.81 1x23B1 PRO 40 HB2 0.07 -0.03 -0.05 -0.04 2.28 2.23 1x23B1 PRO 40 HB3 0.06 0.04 0.00 -0.04 2.02 2.08 1x23B1 PRO 40 HG2 0.08 0.05 -0.02 -0.04 2.03 2.10 1x23B1 PRO 40 HG3 0.06 0.07 0.01 -0.04 2.03 2.12 1x23B1 PRO 40 HD2 0.16 0.03 0.15 -0.04 3.68 3.97 1x23B1 PRO 40 HD3 0.07 0.23 0.21 -0.04 3.65 4.12 1x23B1 ASN 41 H 0.06 -0.03 0.02 -0.55 8.53 8.04 1x23B1 ASN 41 HA 0.07 0.10 0.26 -0.75 4.76 4.43 1x23B1 ASN 41 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 1x23B1 ASN 41 HB3 0.04 0.03 0.00 -0.04 2.79 2.83 1x23B1 ASN 41 HD21 0.04 0.00 0.06 -0.04 7.03 7.09 1x23B1 ASN 41 HD22 0.04 0.00 0.23 -0.04 7.74 7.97 1x23B1 ASP 42 H 0.03 0.09 0.13 -0.55 8.40 8.10 1x23B1 ASP 42 HA 0.03 0.10 0.32 -0.75 4.63 4.32 1x23B1 ASP 42 HB2 0.04 0.05 0.01 -0.04 2.71 2.75 1x23B1 ASP 42 HB3 0.05 0.01 0.17 -0.04 2.70 2.89 1x23B1 SER 43 H 0.00 0.19 0.17 -0.55 8.46 8.28 1x23B1 SER 43 HA 0.03 -0.03 0.03 -0.75 4.49 3.77 1x23B1 SER 43 HB2 -0.01 0.11 -0.06 -0.04 3.95 3.96 1x23B1 SER 43 HB3 -0.02 0.12 -0.12 -0.04 3.93 3.87 1x23B1 PRO 44 HA -0.14 0.07 0.16 -0.51 4.44 4.01 1x23B1 PRO 44 HB2 -1.25 0.08 0.02 -0.04 2.28 1.09 1x23B1 PRO 44 HB3 -0.42 0.02 0.05 -0.04 2.02 1.63 1x23B1 PRO 44 HG2 -0.38 0.13 0.14 -0.04 2.03 1.88 1x23B1 PRO 44 HG3 -0.22 0.03 0.16 -0.04 2.03 1.96 1x23B1 PRO 44 HD2 -0.18 0.25 0.25 -0.04 3.68 3.96 1x23B1 PRO 44 HD3 -0.08 0.16 0.31 -0.04 3.65 4.00 1x23B1 TYR 45 H -0.11 0.08 -0.38 -0.55 8.29 7.33 1x23B1 TYR 45 HA 0.24 0.13 0.20 -0.75 4.56 4.38 1x23B1 TYR 45 HB2 0.10 -0.04 -0.03 -0.04 3.06 3.05 1x23B1 TYR 45 HB3 0.32 0.02 0.06 -0.04 2.98 3.34 1x23B1 TYR 45 HD2 0.15 0.06 -0.07 -0.04 7.15 7.25 1x23B1 TYR 45 HE2 0.10 0.12 0.04 -0.04 6.85 7.07 1x23B1 GLN 46 H 0.12 0.37 -0.41 -0.55 8.47 8.00 1x23B1 GLN 46 HA 0.14 0.08 0.26 -0.75 4.36 4.08 1x23B1 GLN 46 HB2 0.07 0.00 -0.05 -0.04 2.15 2.14 1x23B1 GLN 46 HB3 0.06 0.31 -0.01 -0.04 2.02 2.33 1x23B1 GLN 46 HG2 0.06 0.01 -0.39 -0.04 2.40 2.03 1x23B1 GLN 46 HG3 0.04 -0.04 -0.07 -0.04 2.39 2.29 1x23B1 GLN 46 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1x23B1 GLN 46 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 1x23B1 GLY 47 H 0.11 0.14 0.16 -0.55 8.43 8.29 1x23B1 GLY 47 HA2 0.06 -0.06 0.37 -0.51 4.01 3.87 1x23B1 GLY 47 HA3 0.06 0.10 0.56 -0.51 4.01 4.22 1x23B1 GLY 48 H 0.20 0.51 -0.23 -0.55 8.43 8.36 1x23B1 GLY 48 HA2 -0.00 0.23 0.61 -0.51 4.01 4.33 1x23B1 GLY 48 HA3 0.08 0.01 0.26 -0.51 4.01 3.85 1x23B1 VAL 49 H -0.13 0.70 0.38 -0.55 8.24 8.64 1x23B1 VAL 49 HA 0.00 0.15 0.83 -0.75 4.13 4.36 1x23B1 VAL 49 HB 0.03 0.01 0.18 -0.04 2.12 2.31 1x23B1 VAL 49 HG13 -0.20 -0.03 -0.11 -0.04 0.97 0.59 1x23B1 VAL 49 HG23 0.00 0.01 -0.03 -0.04 0.95 0.90 1x23B1 PHE 50 H 0.19 0.82 0.36 -0.55 8.34 9.15 1x23B1 PHE 50 HA 0.20 0.14 1.02 -0.75 4.62 5.23 1x23B1 PHE 50 HB2 0.03 0.01 0.08 -0.04 3.15 3.23 1x23B1 PHE 50 HB3 0.20 -0.01 -0.09 -0.04 3.06 3.12 1x23B1 PHE 50 HD2 0.21 0.11 -0.16 -0.04 7.28 7.40 1x23B1 PHE 50 HE2 0.18 0.06 -0.08 -0.04 7.38 7.49 1x23B1 PHE 50 HZ 0.28 -0.04 -0.06 -0.04 7.32 7.46 1x23B1 PHE 51 H 0.40 0.13 0.22 -0.55 8.34 8.54 1x23B1 PHE 51 HA -0.04 0.33 0.84 -0.75 4.62 4.99 1x23B1 PHE 51 HB2 0.01 -0.07 0.10 -0.04 3.15 3.15 1x23B1 PHE 51 HB3 -0.01 0.05 0.03 -0.04 3.06 3.08 1x23B1 PHE 51 HD2 -0.02 0.02 -0.03 -0.04 7.28 7.22 1x23B1 PHE 51 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 1x23B1 PHE 51 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1x23B1 LEU 52 H -0.01 0.64 0.43 -0.55 8.37 8.89 1x23B1 LEU 52 HA -0.10 0.21 1.09 -0.75 4.35 4.80 1x23B1 LEU 52 HB2 -0.12 -0.10 -0.07 -0.04 1.64 1.31 1x23B1 LEU 52 HB3 -0.16 0.08 -0.06 -0.04 1.64 1.46 1x23B1 LEU 52 HG -0.43 0.01 -0.38 -0.04 1.64 0.80 1x23B1 LEU 52 HD13 -0.20 -0.01 -0.20 -0.04 0.93 0.48 1x23B1 LEU 52 HD23 -0.86 -0.00 -0.20 -0.04 0.89 -0.21 1x23B1 THR 53 H -0.01 0.63 0.35 -0.55 8.28 8.70 1x23B1 THR 53 HA 0.02 0.22 0.97 -0.75 4.39 4.84 1x23B1 THR 53 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 1x23B1 THR 53 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.98 1x23B1 ILE 54 H -0.07 0.62 0.27 -0.55 8.25 8.52 1x23B1 ILE 54 HA -0.25 0.35 0.98 -0.75 4.18 4.51 1x23B1 ILE 54 HB -0.08 -0.09 0.00 -0.04 1.89 1.68 1x23B1 ILE 54 HG12 -0.19 0.04 -0.23 -0.04 1.49 1.08 1x23B1 ILE 54 HG13 -0.07 -0.07 -0.62 -0.04 1.21 0.41 1x23B1 ILE 54 HG23 -0.97 -0.01 -0.24 -0.04 0.93 -0.33 1x23B1 ILE 54 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.61 1x23B1 HIS 55 H -0.22 0.73 0.29 -0.55 8.41 8.66 1x23B1 HIS 55 HA -0.05 0.30 1.10 -0.75 4.63 5.22 1x23B1 HIS 55 HB2 -0.14 -0.04 0.19 -0.04 3.26 3.24 1x23B1 HIS 55 HB3 -0.09 0.02 0.02 -0.04 3.20 3.11 1x23B1 HIS 55 HD2 -0.09 0.02 -0.16 -0.04 6.97 6.70 1x23B1 HIS 55 HE1 -0.83 -0.03 -0.02 -0.04 7.75 6.82 1x23B1 PHE 56 H 0.13 0.58 0.24 -0.55 8.34 8.74 1x23B1 PHE 56 HA -0.28 0.10 0.80 -0.75 4.62 4.49 1x23B1 PHE 56 HB2 -0.07 -0.04 0.14 -0.04 3.15 3.14 1x23B1 PHE 56 HB3 -0.30 0.07 -0.01 -0.04 3.06 2.77 1x23B1 PHE 56 HD2 -1.23 0.05 -0.04 -0.04 7.28 6.01 1x23B1 PHE 56 HE2 -1.88 -0.02 -0.10 -0.04 7.38 5.34 1x23B1 PHE 56 HZ -1.60 -0.06 -0.08 -0.04 7.32 5.54 1x23B1 PRO 57 HA 0.04 0.07 0.48 -0.51 4.44 4.52 1x23B1 PRO 57 HB2 0.07 -0.16 -0.03 -0.04 2.28 2.11 1x23B1 PRO 57 HB3 0.00 0.13 0.04 -0.04 2.02 2.14 1x23B1 PRO 57 HG2 0.21 -0.15 -0.07 -0.04 2.03 1.97 1x23B1 PRO 57 HG3 -0.00 0.24 -0.28 -0.04 2.03 1.95 1x23B1 PRO 57 HD2 0.06 0.04 0.12 -0.04 3.68 3.86 1x23B1 PRO 57 HD3 -0.10 0.31 0.15 -0.04 3.65 3.98 1x23B1 THR 58 H -0.02 0.16 0.15 -0.55 8.28 8.02 1x23B1 THR 58 HA -0.13 0.08 0.46 -0.75 4.39 4.05 1x23B1 THR 58 HB -0.02 -0.01 0.06 -0.04 4.32 4.32 1x23B1 THR 58 HG23 -0.04 0.00 -0.04 -0.04 1.22 1.10 1x23B1 ASP 59 H 0.10 0.03 -0.28 -0.55 8.40 7.70 1x23B1 ASP 59 HA 0.19 0.27 0.86 -0.75 4.63 5.19 1x23B1 ASP 59 HB2 0.22 0.00 0.11 -0.04 2.71 3.01 1x23B1 ASP 59 HB3 0.12 0.01 -0.01 -0.04 2.70 2.79 1x23B1 TYR 60 H 0.29 0.40 -0.46 -0.55 8.29 7.97 1x23B1 TYR 60 HA -0.01 0.02 0.53 -0.75 4.56 4.35 1x23B1 TYR 60 HB2 0.11 0.10 0.09 -0.04 3.06 3.31 1x23B1 TYR 60 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 1x23B1 TYR 60 HD2 -0.18 0.10 -0.05 -0.04 7.15 6.99 1x23B1 TYR 60 HE2 -0.23 -0.01 -0.06 -0.04 6.85 6.51 1x23B1 PRO 61 HA -1.12 0.09 0.34 -0.51 4.44 3.25 1x23B1 PRO 61 HB2 -0.39 0.06 0.23 -0.04 2.28 2.14 1x23B1 PRO 61 HB3 -0.94 0.01 0.10 -0.04 2.02 1.15 1x23B1 PRO 61 HG2 -0.83 -0.00 -0.02 -0.04 2.03 1.13 1x23B1 PRO 61 HG3 -0.44 0.03 0.07 -0.04 2.03 1.64 1x23B1 PRO 61 HD2 -1.09 0.05 0.06 -0.04 3.68 2.66 1x23B1 PRO 61 HD3 -0.37 0.12 0.31 -0.04 3.65 3.67 1x23B1 PHE 62 H -0.15 0.57 0.21 -0.55 8.34 8.41 1x23B1 PHE 62 HA 0.14 0.10 0.60 -0.75 4.62 4.70 1x23B1 PHE 62 HB2 0.05 0.11 0.09 -0.04 3.15 3.36 1x23B1 PHE 62 HB3 0.06 -0.05 0.13 -0.04 3.06 3.16 1x23B1 PHE 62 HD2 0.04 0.08 -0.03 -0.04 7.28 7.33 1x23B1 PHE 62 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.29 1x23B1 PHE 62 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1x23B1 LYS 63 H 0.05 0.13 -0.25 -0.55 8.42 7.79 1x23B1 LYS 63 HA 0.04 0.20 0.52 -0.75 4.32 4.33 1x23B1 LYS 63 HB2 0.05 -0.19 -0.17 -0.04 1.87 1.52 1x23B1 LYS 63 HB3 -0.05 0.12 -0.03 -0.04 1.79 1.79 1x23B1 LYS 63 HG2 0.04 0.05 0.05 -0.04 1.46 1.56 1x23B1 LYS 63 HG3 0.11 0.18 -0.21 -0.04 1.46 1.49 1x23B1 LYS 63 HD2 0.07 -0.09 -0.13 -0.04 1.69 1.50 1x23B1 LYS 63 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.58 1x23B1 LYS 63 HE2 0.04 0.06 -0.01 -0.04 2.99 3.03 1x23B1 LYS 63 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1x23B1 PRO 64 HA -2.18 0.07 0.35 -0.51 4.44 2.17 1x23B1 PRO 64 HB2 -0.40 0.16 0.06 -0.04 2.28 2.05 1x23B1 PRO 64 HB3 -0.39 0.04 0.09 -0.04 2.02 1.71 1x23B1 PRO 64 HG2 -0.18 0.02 0.01 -0.04 2.03 1.85 1x23B1 PRO 64 HG3 -0.04 0.16 -0.10 -0.04 2.03 2.02 1x23B1 PRO 64 HD2 -0.11 0.02 0.15 -0.04 3.68 3.69 1x23B1 PRO 64 HD3 -0.06 0.13 0.08 -0.04 3.65 3.77 1x23B1 PRO 65 HA -0.40 0.14 0.70 -0.51 4.44 4.37 1x23B1 PRO 65 HB2 -0.67 0.03 -0.17 -0.04 2.28 1.43 1x23B1 PRO 65 HB3 -1.06 -0.03 -0.00 -0.04 2.02 0.89 1x23B1 PRO 65 HG2 -0.35 0.01 -0.05 -0.04 2.03 1.59 1x23B1 PRO 65 HG3 -0.35 -0.04 -0.06 -0.04 2.03 1.54 1x23B1 PRO 65 HD2 -1.31 0.09 0.16 -0.04 3.68 2.58 1x23B1 PRO 65 HD3 -0.96 0.13 0.11 -0.04 3.65 2.89 1x23B1 LYS 66 H -0.23 0.71 0.36 -0.55 8.42 8.71 1x23B1 LYS 66 HA -0.13 0.18 0.93 -0.75 4.32 4.55 1x23B1 LYS 66 HB2 -0.08 0.02 0.11 -0.04 1.87 1.88 1x23B1 LYS 66 HB3 -0.02 -0.09 0.14 -0.04 1.79 1.78 1x23B1 LYS 66 HG2 -0.02 0.02 -0.22 -0.04 1.46 1.20 1x23B1 LYS 66 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 1x23B1 LYS 66 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1x23B1 LYS 66 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 1x23B1 LYS 66 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.86 1x23B1 LYS 66 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1x23B1 VAL 67 H -0.08 0.24 0.14 -0.55 8.24 7.99 1x23B1 VAL 67 HA -0.11 0.38 1.08 -0.75 4.13 4.73 1x23B1 VAL 67 HB -0.05 -0.04 0.01 -0.04 2.12 2.00 1x23B1 VAL 67 HG13 -0.09 0.00 -0.17 -0.04 0.97 0.67 1x23B1 VAL 67 HG23 -0.17 0.01 -0.31 -0.04 0.95 0.44 1x23B1 ALA 68 H -0.02 0.56 0.29 -0.55 8.40 8.68 1x23B1 ALA 68 HA 0.08 0.30 0.63 -0.75 4.34 4.59 1x23B1 ALA 68 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.40 1x23B1 PHE 69 H 0.30 0.42 0.17 -0.55 8.34 8.67 1x23B1 PHE 69 HA 0.06 0.12 0.81 -0.75 4.62 4.86 1x23B1 PHE 69 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 1x23B1 PHE 69 HB3 0.07 0.14 -0.12 -0.04 3.06 3.10 1x23B1 PHE 69 HD2 0.06 0.07 -0.06 -0.04 7.28 7.31 1x23B1 PHE 69 HE2 -0.15 -0.02 -0.14 -0.04 7.38 7.02 1x23B1 PHE 69 HZ -0.29 0.01 -0.17 -0.04 7.32 6.84 1x23B1 THR 70 H 0.13 0.68 0.30 -0.55 8.28 8.85 1x23B1 THR 70 HA 0.11 0.23 0.93 -0.75 4.39 4.91 1x23B1 THR 70 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 1x23B1 THR 70 HG23 0.07 -0.00 -0.19 -0.04 1.22 1.06 1x23B1 THR 71 H 0.30 0.17 0.17 -0.55 8.28 8.37 1x23B1 THR 71 HA 0.14 0.14 0.86 -0.75 4.39 4.78 1x23B1 THR 71 HB 0.53 -0.03 0.13 -0.04 4.32 4.90 1x23B1 THR 71 HG23 0.09 0.13 -0.03 -0.04 1.22 1.37 1x23B1 ARG 72 H 0.05 0.12 0.09 -0.55 8.46 8.18 1x23B1 ARG 72 HA 0.11 0.04 0.31 -0.75 4.34 4.05 1x23B1 ARG 72 HB2 -0.48 0.01 0.07 -0.04 1.90 1.46 1x23B1 ARG 72 HB3 -0.29 -0.03 -0.06 -0.04 1.80 1.38 1x23B1 ARG 72 HG2 -0.16 0.03 0.01 -0.04 1.67 1.51 1x23B1 ARG 72 HG3 -0.26 0.04 0.07 -0.04 1.67 1.48 1x23B1 ARG 72 HD2 -1.58 -0.00 -0.01 -0.04 3.22 1.59 1x23B1 ARG 72 HD3 -0.60 -0.04 -0.01 -0.04 3.22 2.53 1x23B1 ILE 73 H 0.29 0.25 0.12 -0.55 8.25 8.36 1x23B1 ILE 73 HA 0.49 0.09 0.56 -0.75 4.18 4.57 1x23B1 ILE 73 HB 0.11 0.13 -0.27 -0.04 1.89 1.82 1x23B1 ILE 73 HG12 -0.23 -0.02 -0.30 -0.04 1.49 0.90 1x23B1 ILE 73 HG13 0.03 -0.06 0.02 -0.04 1.21 1.15 1x23B1 ILE 73 HG23 -0.53 0.00 -0.14 -0.04 0.93 0.22 1x23B1 ILE 73 HD13 -1.29 0.00 -0.12 -0.04 0.88 -0.56 1x23B1 TYR 74 H 0.31 0.22 0.08 -0.55 8.29 8.34 1x23B1 TYR 74 HA -0.41 0.10 0.80 -0.75 4.56 4.30 1x23B1 TYR 74 HB2 -1.28 0.04 0.01 -0.04 3.06 1.79 1x23B1 TYR 74 HB3 -0.37 -0.01 0.18 -0.04 2.98 2.73 1x23B1 TYR 74 HD2 -1.13 0.04 -0.06 -0.04 7.15 5.96 1x23B1 TYR 74 HE2 -0.12 -0.02 -0.03 -0.04 6.85 6.64 1x23B1 HIS 75 H -0.28 0.29 0.14 -0.55 8.41 8.02 1x23B1 HIS 75 HA -0.04 0.17 0.76 -0.75 4.63 4.77 1x23B1 HIS 75 HB2 -0.17 0.05 -0.52 -0.04 3.26 2.58 1x23B1 HIS 75 HB3 -0.21 -0.01 -0.05 -0.04 3.20 2.89 1x23B1 HIS 75 HD2 0.04 0.08 -0.02 -0.04 6.97 7.03 1x23B1 HIS 75 HE1 -0.13 0.01 -0.03 -0.04 7.75 7.56 1x23B1 PRO 76 HA -0.20 -0.01 0.46 -0.51 4.44 4.18 1x23B1 PRO 76 HB2 -0.33 0.08 -0.13 -0.04 2.28 1.86 1x23B1 PRO 76 HB3 -0.27 -0.01 -0.01 -0.04 2.02 1.69 1x23B1 PRO 76 HG2 -0.84 0.07 -0.02 -0.04 2.03 1.20 1x23B1 PRO 76 HG3 -0.49 0.08 -0.14 -0.04 2.03 1.45 1x23B1 PRO 76 HD2 -1.29 0.19 0.20 -0.04 3.68 2.73 1x23B1 PRO 76 HD3 -0.39 0.18 0.12 -0.04 3.65 3.52 1x23B1 ASN 77 H 0.36 0.12 -0.30 -0.55 8.53 8.16 1x23B1 ASN 77 HA -0.01 0.14 0.78 -0.75 4.76 4.92 1x23B1 ASN 77 HB2 0.14 0.05 0.04 -0.04 2.88 3.07 1x23B1 ASN 77 HB3 0.01 0.05 0.23 -0.04 2.79 3.04 1x23B1 ASN 77 HD21 -0.10 0.58 0.09 -0.04 7.03 7.56 1x23B1 ASN 77 HD22 -0.05 0.06 0.03 -0.04 7.74 7.75 1x23B1 ILE 78 H 0.04 0.26 -0.28 -0.55 8.25 7.73 1x23B1 ILE 78 HA -0.06 0.39 0.99 -0.75 4.18 4.74 1x23B1 ILE 78 HB -0.30 -0.05 -0.01 -0.04 1.89 1.49 1x23B1 ILE 78 HG12 -0.24 0.04 -0.09 -0.04 1.49 1.16 1x23B1 ILE 78 HG13 -0.27 -0.18 -0.65 -0.04 1.21 0.07 1x23B1 ILE 78 HG23 -0.35 0.06 -0.14 -0.04 0.93 0.46 1x23B1 ILE 78 HD13 -0.99 0.01 -0.17 -0.04 0.88 -0.31 1x23B1 ASN 79 H -0.01 0.37 0.06 -0.55 8.53 8.40 1x23B1 ASN 79 HA 0.00 0.30 0.96 -0.75 4.76 5.27 1x23B1 ASN 79 HB2 0.02 -0.13 0.19 -0.04 2.88 2.91 1x23B1 ASN 79 HB3 -0.00 0.10 -0.10 -0.04 2.79 2.74 1x23B1 ASN 79 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1x23B1 ASN 79 HD22 0.00 0.13 -0.02 -0.04 7.74 7.81 1x23B1 SER 80 H 0.04 0.14 0.17 -0.55 8.46 8.26 1x23B1 SER 80 HA 0.06 0.20 0.40 -0.75 4.49 4.40 1x23B1 SER 80 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 1x23B1 SER 80 HB3 0.04 0.06 0.09 -0.04 3.93 4.07 1x23B1 ASN 81 H 0.03 -0.01 -0.15 -0.55 8.53 7.86 1x23B1 ASN 81 HA 0.03 0.19 0.60 -0.75 4.76 4.83 1x23B1 ASN 81 HB2 0.02 -0.09 0.07 -0.04 2.88 2.84 1x23B1 ASN 81 HB3 0.02 0.06 0.11 -0.04 2.79 2.94 1x23B1 ASN 81 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1x23B1 ASN 81 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 1x23B1 GLY 82 H 0.05 0.23 -0.59 -0.55 8.43 7.57 1x23B1 GLY 82 HA2 0.12 0.24 0.34 -0.51 4.01 4.21 1x23B1 GLY 82 HA3 0.08 0.17 0.77 -0.51 4.01 4.52 1x23B1 SER 83 H 0.03 -0.09 -0.27 -0.55 8.46 7.59 1x23B1 SER 83 HA 0.03 0.14 0.32 -0.75 4.49 4.22 1x23B1 SER 83 HB2 0.01 -0.13 0.03 -0.04 3.95 3.82 1x23B1 SER 83 HB3 0.01 0.10 -0.02 -0.04 3.93 3.98 1x23B1 ILE 84 H 0.02 0.24 0.27 -0.55 8.25 8.23 1x23B1 ILE 84 HA -0.00 0.27 1.01 -0.75 4.18 4.71 1x23B1 ILE 84 HB 0.04 -0.02 0.09 -0.04 1.89 1.95 1x23B1 ILE 84 HG12 0.17 0.02 -0.09 -0.04 1.49 1.56 1x23B1 ILE 84 HG13 0.13 0.12 -0.14 -0.04 1.21 1.28 1x23B1 ILE 84 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1x23B1 ILE 84 HD13 0.15 -0.02 -0.20 -0.04 0.88 0.77 1x23B1 CYS 85 H -0.01 0.59 0.20 -0.55 8.50 8.73 1x23B1 CYS 85 HA 0.00 0.14 0.84 -0.75 4.58 4.81 1x23B1 CYS 85 HB2 -0.01 0.05 0.10 -0.04 2.97 3.07 1x23B1 CYS 85 HB3 -0.01 -0.02 0.28 -0.04 2.97 3.18 1x23B1 LEU 86 H 0.02 0.38 -0.04 -0.55 8.37 8.19 1x23B1 LEU 86 HA 0.02 0.18 0.76 -0.75 4.35 4.56 1x23B1 LEU 86 HB2 0.04 0.05 -0.01 -0.04 1.64 1.67 1x23B1 LEU 86 HB3 0.05 -0.12 -0.07 -0.04 1.64 1.46 1x23B1 LEU 86 HG 0.02 0.01 -0.28 -0.04 1.64 1.34 1x23B1 LEU 86 HD13 0.04 0.01 -0.16 -0.04 0.93 0.77 1x23B1 LEU 86 HD23 0.02 0.04 0.01 -0.04 0.89 0.92 1x23B1 ASP 87 H 0.03 0.25 0.09 -0.55 8.40 8.21 1x23B1 ASP 87 HA 0.04 0.06 0.36 -0.75 4.63 4.34 1x23B1 ASP 87 HB2 0.03 0.04 0.11 -0.04 2.71 2.84 1x23B1 ASP 87 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 1x23B1 ILE 88 H 0.07 0.12 -0.23 -0.55 8.25 7.66 1x23B1 ILE 88 HA 0.14 0.06 -0.08 -0.75 4.18 3.55 1x23B1 ILE 88 HB 0.16 0.04 -0.02 -0.04 1.89 2.03 1x23B1 ILE 88 HG12 0.08 -0.06 -0.07 -0.04 1.49 1.40 1x23B1 ILE 88 HG13 0.17 0.07 -0.27 -0.04 1.21 1.14 1x23B1 ILE 88 HG23 0.01 0.03 -0.05 -0.04 0.93 0.89 1x23B1 ILE 88 HD13 0.12 0.01 -0.11 -0.04 0.88 0.86 1x23B1 LEU 89 H 0.10 0.28 -0.65 -0.55 8.37 7.55 1x23B1 LEU 89 HA 0.09 0.19 0.69 -0.75 4.35 4.56 1x23B1 LEU 89 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 1x23B1 LEU 89 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 1x23B1 LEU 89 HG 0.09 -0.15 -0.16 -0.04 1.64 1.38 1x23B1 LEU 89 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1x23B1 LEU 89 HD23 0.01 0.06 -0.09 -0.04 0.89 0.83 1x23B1 ARG 90 H 0.08 0.29 -0.29 -0.55 8.46 8.00 1x23B1 ARG 90 HA 0.02 0.19 0.81 -0.75 4.34 4.61 1x23B1 ARG 90 HB2 0.04 -0.12 0.26 -0.04 1.90 2.04 1x23B1 ARG 90 HB3 0.03 -0.00 0.16 -0.04 1.80 1.94 1x23B1 ARG 90 HG2 0.01 0.07 -0.05 -0.04 1.67 1.66 1x23B1 ARG 90 HG3 0.02 0.06 -0.12 -0.04 1.67 1.59 1x23B1 ARG 90 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1x23B1 ARG 90 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1x23B1 SER 91 H 0.05 0.09 0.23 -0.55 8.46 8.28 1x23B1 SER 91 HA 0.07 0.19 0.32 -0.75 4.49 4.31 1x23B1 SER 91 HB2 0.04 0.03 0.09 -0.04 3.95 4.06 1x23B1 SER 91 HB3 0.03 -0.02 0.06 -0.04 3.93 3.97 1x23B1 GLN 92 H 0.10 0.38 -0.08 -0.55 8.47 8.32 1x23B1 GLN 92 HA 0.06 0.27 0.67 -0.75 4.36 4.60 1x23B1 GLN 92 HB2 0.05 -0.13 -0.25 -0.04 2.15 1.78 1x23B1 GLN 92 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 1x23B1 GLN 92 HG2 0.04 -0.10 -0.10 -0.04 2.40 2.20 1x23B1 GLN 92 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.28 1x23B1 GLN 92 HE21 0.02 0.04 -0.09 -0.04 6.97 6.90 1x23B1 GLN 92 HE22 0.03 -0.11 -0.15 -0.04 7.69 7.42 1x23B1 TRP 93 H 0.28 0.16 -0.41 -0.55 7.97 7.46 1x23B1 TRP 93 HA 0.00 -0.02 0.48 -0.75 4.62 4.33 1x23B1 TRP 93 HB2 0.02 0.24 0.04 -0.04 3.23 3.49 1x23B1 TRP 93 HB3 0.02 -0.01 -0.06 -0.04 3.23 3.14 1x23B1 TRP 93 HD1 0.01 0.00 -0.56 -0.04 7.22 6.62 1x23B1 TRP 93 HE1 -0.17 0.46 -0.34 -0.04 10.20 10.10 1x23B1 TRP 93 HE3 0.02 0.26 0.01 -0.04 7.59 7.83 1x23B1 TRP 93 HZ2 -0.14 0.01 -0.07 -0.04 7.44 7.20 1x23B1 TRP 93 HZ3 0.03 -0.09 -0.15 -0.04 7.13 6.88 1x23B1 TRP 93 HH2 0.16 -0.14 -0.35 -0.04 7.19 6.82 1x23B1 SER 94 H -1.22 0.19 0.22 -0.55 8.46 7.11 1x23B1 SER 94 HA -0.26 0.25 0.72 -0.75 4.49 4.45 1x23B1 SER 94 HB2 -0.21 0.11 0.02 -0.04 3.95 3.83 1x23B1 SER 94 HB3 -0.41 -0.05 0.09 -0.04 3.93 3.52 1x23B1 PRO 95 HA -0.20 0.23 0.54 -0.51 4.44 4.50 1x23B1 PRO 95 HB2 -0.12 -0.05 -0.03 -0.04 2.28 2.04 1x23B1 PRO 95 HB3 -0.32 0.01 0.02 -0.04 2.02 1.70 1x23B1 PRO 95 HG2 0.16 -0.03 0.03 -0.04 2.03 2.16 1x23B1 PRO 95 HG3 0.12 0.18 0.04 -0.04 2.03 2.32 1x23B1 PRO 95 HD2 -0.07 0.03 0.17 -0.04 3.68 3.76 1x23B1 PRO 95 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 1x23B1 ALA 96 H -0.27 0.03 -0.36 -0.55 8.40 7.24 1x23B1 ALA 96 HA -0.15 0.12 0.62 -0.75 4.34 4.17 1x23B1 ALA 96 HB3 -0.14 -0.02 0.02 -0.04 1.41 1.23 1x23B1 LEU 97 H -0.64 0.42 -0.27 -0.55 8.37 7.33 1x23B1 LEU 97 HA -0.23 0.04 0.55 -0.75 4.35 3.96 1x23B1 LEU 97 HB2 -1.66 0.16 0.08 -0.04 1.64 0.18 1x23B1 LEU 97 HB3 -0.39 -0.07 0.06 -0.04 1.64 1.20 1x23B1 LEU 97 HG -0.54 -0.05 0.04 -0.04 1.64 1.05 1x23B1 LEU 97 HD13 -0.41 -0.02 0.04 -0.04 0.93 0.50 1x23B1 LEU 97 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.62 1x23B1 THR 98 H 0.00 0.08 0.18 -0.55 8.28 8.00 1x23B1 THR 98 HA 0.26 0.34 0.93 -0.75 4.39 5.16 1x23B1 THR 98 HB 0.11 -0.12 0.13 -0.04 4.32 4.41 1x23B1 THR 98 HG23 0.03 0.08 -0.17 -0.04 1.22 1.13 1x23B1 ILE 99 H 0.19 0.25 0.13 -0.55 8.25 8.27 1x23B1 ILE 99 HA 0.11 0.11 0.49 -0.75 4.18 4.13 1x23B1 ILE 99 HB 0.00 0.06 0.07 -0.04 1.89 1.98 1x23B1 ILE 99 HG12 -0.11 0.06 -0.10 -0.04 1.49 1.30 1x23B1 ILE 99 HG13 0.07 -0.01 -0.11 -0.04 1.21 1.12 1x23B1 ILE 99 HG23 0.13 0.02 -0.04 -0.04 0.93 1.00 1x23B1 ILE 99 HD13 -0.22 0.00 -0.06 -0.04 0.88 0.56 1x23B1 SER 100 H 0.12 0.13 -0.13 -0.55 8.46 8.03 1x23B1 SER 100 HA 0.08 0.13 0.36 -0.75 4.49 4.31 1x23B1 SER 100 HB2 0.06 -0.06 0.02 -0.04 3.95 3.93 1x23B1 SER 100 HB3 0.05 0.11 0.01 -0.04 3.93 4.06 1x23B1 LYS 101 H 0.07 0.05 -0.30 -0.55 8.42 7.69 1x23B1 LYS 101 HA 0.03 0.09 0.41 -0.75 4.32 4.10 1x23B1 LYS 101 HB2 0.01 0.01 0.11 -0.04 1.87 1.95 1x23B1 LYS 101 HB3 0.03 0.04 0.11 -0.04 1.79 1.93 1x23B1 LYS 101 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.39 1x23B1 LYS 101 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.32 1x23B1 LYS 101 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1x23B1 LYS 101 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 1x23B1 LYS 101 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1x23B1 LYS 101 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1x23B1 VAL 102 H 0.11 0.42 -0.25 -0.55 8.24 7.97 1x23B1 VAL 102 HA 0.09 0.00 0.43 -0.75 4.13 3.89 1x23B1 VAL 102 HB 0.08 0.10 0.12 -0.04 2.12 2.38 1x23B1 VAL 102 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1x23B1 VAL 102 HG23 0.28 0.03 -0.08 -0.04 0.95 1.14 1x23B1 LEU 103 H 0.05 0.57 -0.13 -0.55 8.37 8.32 1x23B1 LEU 103 HA 0.00 0.01 0.31 -0.75 4.35 3.92 1x23B1 LEU 103 HB2 0.04 0.08 0.12 -0.04 1.64 1.85 1x23B1 LEU 103 HB3 0.02 0.03 -0.04 -0.04 1.64 1.60 1x23B1 LEU 103 HG 0.04 0.09 -0.03 -0.04 1.64 1.71 1x23B1 LEU 103 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 1x23B1 LEU 103 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 1x23B1 LEU 104 H 0.03 0.57 -0.15 -0.55 8.37 8.27 1x23B1 LEU 104 HA 0.02 0.06 0.46 -0.75 4.35 4.14 1x23B1 LEU 104 HB2 0.03 0.06 0.18 -0.04 1.64 1.87 1x23B1 LEU 104 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 1x23B1 LEU 104 HG 0.03 0.07 0.05 -0.04 1.64 1.75 1x23B1 LEU 104 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1x23B1 LEU 104 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1x23B1 SER 105 H 0.03 0.51 -0.25 -0.55 8.46 8.20 1x23B1 SER 105 HA 0.02 0.02 0.39 -0.75 4.49 4.16 1x23B1 SER 105 HB2 0.04 0.14 0.12 -0.04 3.95 4.20 1x23B1 SER 105 HB3 0.03 -0.10 -0.02 -0.04 3.93 3.80 1x23B1 ILE 106 H 0.02 0.56 -0.18 -0.55 8.25 8.10 1x23B1 ILE 106 HA 0.01 -0.00 0.60 -0.75 4.18 4.03 1x23B1 ILE 106 HB -0.00 0.13 0.07 -0.04 1.89 2.04 1x23B1 ILE 106 HG12 0.04 -0.07 -0.08 -0.04 1.49 1.34 1x23B1 ILE 106 HG13 0.02 0.12 -0.01 -0.04 1.21 1.31 1x23B1 ILE 106 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 1x23B1 ILE 106 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 1x23B1 CYS 107 H 0.01 0.67 -0.05 -0.55 8.50 8.58 1x23B1 CYS 107 HA 0.00 0.04 0.38 -0.75 4.58 4.25 1x23B1 CYS 107 HB2 0.02 0.08 0.13 -0.04 2.97 3.16 1x23B1 CYS 107 HB3 0.03 -0.05 0.00 -0.04 2.97 2.91 1x23B1 SER 108 H 0.02 0.34 -0.51 -0.55 8.46 7.77 1x23B1 SER 108 HA 0.04 0.07 0.66 -0.75 4.49 4.51 1x23B1 SER 108 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1x23B1 SER 108 HB3 0.02 -0.07 0.05 -0.04 3.93 3.90 1x23B1 LEU 109 H 0.01 0.54 -0.02 -0.55 8.37 8.35 1x23B1 LEU 109 HA 0.03 0.13 0.50 -0.75 4.35 4.26 1x23B1 LEU 109 HB2 -0.00 0.03 0.13 -0.04 1.64 1.76 1x23B1 LEU 109 HB3 -0.06 0.07 0.10 -0.04 1.64 1.72 1x23B1 LEU 109 HG 0.00 -0.06 -0.14 -0.04 1.64 1.40 1x23B1 LEU 109 HD13 0.04 0.01 0.09 -0.04 0.93 1.02 1x23B1 LEU 109 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1x23B1 LEU 110 H -0.01 0.43 -0.47 -0.55 8.37 7.78 1x23B1 LEU 110 HA 0.09 -0.03 0.31 -0.75 4.35 3.96 1x23B1 LEU 110 HB2 0.00 0.30 0.07 -0.04 1.64 1.98 1x23B1 LEU 110 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.57 1x23B1 LEU 110 HG -0.15 0.13 -0.07 -0.04 1.64 1.51 1x23B1 LEU 110 HD13 -0.42 -0.01 -0.08 -0.04 0.93 0.38 1x23B1 LEU 110 HD23 -0.58 -0.04 -0.10 -0.04 0.89 0.13 1x23B1 CYS 111 H 0.09 0.21 -0.35 -0.55 8.50 7.91 1x23B1 CYS 111 HA 0.17 0.14 0.85 -0.75 4.58 4.98 1x23B1 CYS 111 HB2 0.07 0.02 0.03 -0.04 2.97 3.05 1x23B1 CYS 111 HB3 0.08 -0.05 0.10 -0.04 2.97 3.06 1x23B1 ASP 112 H 0.07 0.35 -0.25 -0.55 8.40 8.03 1x23B1 ASP 112 HA 0.05 0.13 0.64 -0.75 4.63 4.69 1x23B1 ASP 112 HB2 0.03 -0.00 0.15 -0.04 2.71 2.84 1x23B1 ASP 112 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 1x23B1 PRO 113 HA -0.08 0.06 0.55 -0.51 4.44 4.46 1x23B1 PRO 113 HB2 -1.23 -0.04 -0.04 -0.04 2.28 0.93 1x23B1 PRO 113 HB3 -0.84 -0.12 0.07 -0.04 2.02 1.10 1x23B1 PRO 113 HG2 -0.51 -0.02 0.03 -0.04 2.03 1.49 1x23B1 PRO 113 HG3 -0.30 0.10 0.04 -0.04 2.03 1.83 1x23B1 PRO 113 HD2 -0.05 0.07 0.00 -0.04 3.68 3.66 1x23B1 PRO 113 HD3 0.07 0.18 -0.50 -0.04 3.65 3.36 1x23B1 ASN 114 H -0.16 0.13 0.10 -0.55 8.53 8.05 1x23B1 ASN 114 HA -0.13 0.25 0.88 -0.75 4.76 5.01 1x23B1 ASN 114 HB2 -0.05 0.13 0.06 -0.04 2.88 2.98 1x23B1 ASN 114 HB3 -0.06 0.03 0.24 -0.04 2.79 2.96 1x23B1 ASN 114 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 1x23B1 ASN 114 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 1x23B1 PRO 115 HA -0.19 0.02 0.31 -0.51 4.44 4.07 1x23B1 PRO 115 HB2 -0.01 0.08 0.04 -0.04 2.28 2.34 1x23B1 PRO 115 HB3 -0.07 0.02 0.12 -0.04 2.02 2.04 1x23B1 PRO 115 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1x23B1 PRO 115 HG3 0.14 0.07 0.00 -0.04 2.03 2.20 1x23B1 PRO 115 HD2 -0.11 0.14 0.15 -0.04 3.68 3.81 1x23B1 PRO 115 HD3 -0.44 0.22 -0.21 -0.04 3.65 3.18 1x23B1 ASP 116 H -0.07 0.04 -0.59 -0.55 8.40 7.24 1x23B1 ASP 116 HA -0.03 0.10 0.33 -0.75 4.63 4.27 1x23B1 ASP 116 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.58 1x23B1 ASP 116 HB3 -0.02 0.01 0.03 -0.04 2.70 2.67 1x23B1 ASP 117 H -0.06 0.36 -0.33 -0.55 8.40 7.82 1x23B1 ASP 117 HA -0.03 0.16 0.68 -0.75 4.63 4.69 1x23B1 ASP 117 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.76 1x23B1 ASP 117 HB3 -0.03 -0.04 0.14 -0.04 2.70 2.74 1x23B1 PRO 118 HA -0.06 0.10 0.42 -0.51 4.44 4.39 1x23B1 PRO 118 HB2 -0.03 -0.08 0.08 -0.04 2.28 2.21 1x23B1 PRO 118 HB3 -0.04 0.10 0.02 -0.04 2.02 2.06 1x23B1 PRO 118 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1x23B1 PRO 118 HG3 -0.02 0.07 0.00 -0.04 2.03 2.04 1x23B1 PRO 118 HD2 -0.02 0.05 -0.01 -0.04 3.68 3.65 1x23B1 PRO 118 HD3 -0.03 0.38 -0.21 -0.04 3.65 3.75 1x23B1 LEU 119 H -0.05 0.50 0.19 -0.55 8.37 8.47 1x23B1 LEU 119 HA -0.02 0.06 0.51 -0.75 4.35 4.15 1x23B1 LEU 119 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.60 1x23B1 LEU 119 HB3 -0.03 0.11 0.04 -0.04 1.64 1.72 1x23B1 LEU 119 HG -0.01 -0.06 -0.18 -0.04 1.64 1.35 1x23B1 LEU 119 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1x23B1 LEU 119 HD23 -0.01 -0.04 -0.34 -0.04 0.89 0.46 1x23B1 VAL 120 H -0.06 0.43 -0.01 -0.55 8.24 8.05 1x23B1 VAL 120 HA -0.02 0.24 0.82 -0.75 4.13 4.42 1x23B1 VAL 120 HB -0.10 -0.04 0.18 -0.04 2.12 2.12 1x23B1 VAL 120 HG13 -0.03 -0.05 0.01 -0.04 0.97 0.85 1x23B1 VAL 120 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.76 1x23B1 PRO 121 HA -0.03 0.09 0.29 -0.51 4.44 4.28 1x23B1 PRO 121 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.23 1x23B1 PRO 121 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1x23B1 PRO 121 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1x23B1 PRO 121 HG3 -0.01 0.18 0.03 -0.04 2.03 2.19 1x23B1 PRO 121 HD2 -0.01 0.05 0.10 -0.04 3.68 3.78 1x23B1 PRO 121 HD3 -0.02 0.41 -0.40 -0.04 3.65 3.60 1x23B1 GLU 122 H -0.01 0.14 -0.20 -0.55 8.60 7.99 1x23B1 GLU 122 HA 0.01 0.09 0.41 -0.75 4.29 4.05 1x23B1 GLU 122 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 1x23B1 GLU 122 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1x23B1 GLU 122 HG2 0.05 -0.06 -0.08 -0.04 2.34 2.21 1x23B1 GLU 122 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 1x23B1 ILE 123 H -0.08 0.30 -0.15 -0.55 8.25 7.77 1x23B1 ILE 123 HA -0.04 0.06 0.52 -0.75 4.18 3.98 1x23B1 ILE 123 HB -0.26 0.07 -0.10 -0.04 1.89 1.57 1x23B1 ILE 123 HG12 -0.42 0.00 -0.08 -0.04 1.49 0.96 1x23B1 ILE 123 HG13 -0.17 -0.09 -0.00 -0.04 1.21 0.91 1x23B1 ILE 123 HG23 -0.39 -0.00 -0.15 -0.04 0.93 0.35 1x23B1 ILE 123 HD13 -0.60 0.04 -0.06 -0.04 0.88 0.22 1x23B1 ALA 124 H -0.10 0.47 0.01 -0.55 8.40 8.23 1x23B1 ALA 124 HA -0.12 0.00 0.57 -0.75 4.34 4.04 1x23B1 ALA 124 HB3 -0.07 0.09 0.09 -0.04 1.41 1.48 1x23B1 ARG 125 H -0.02 0.23 -0.61 -0.55 8.46 7.51 1x23B1 ARG 125 HA 0.00 0.08 0.58 -0.75 4.34 4.24 1x23B1 ARG 125 HB2 -0.00 0.08 0.07 -0.04 1.90 2.00 1x23B1 ARG 125 HB3 0.01 0.14 0.20 -0.04 1.80 2.10 1x23B1 ARG 125 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.47 1x23B1 ARG 125 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1x23B1 ARG 125 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1x23B1 ARG 125 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1x23B1 ILE 126 H 0.03 0.55 0.15 -0.55 8.25 8.43 1x23B1 ILE 126 HA 0.04 -0.00 0.47 -0.75 4.18 3.93 1x23B1 ILE 126 HB 0.14 0.05 0.15 -0.04 1.89 2.19 1x23B1 ILE 126 HG12 0.07 0.30 0.11 -0.04 1.49 1.94 1x23B1 ILE 126 HG13 0.13 -0.04 -0.01 -0.04 1.21 1.24 1x23B1 ILE 126 HG23 0.14 -0.01 -0.04 -0.04 0.93 0.97 1x23B1 ILE 126 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 1x23B1 TYR 127 H 0.06 0.43 -0.45 -0.55 8.29 7.78 1x23B1 TYR 127 HA -0.20 -0.02 0.18 -0.75 4.56 3.77 1x23B1 TYR 127 HB2 -0.39 0.08 0.10 -0.04 3.06 2.81 1x23B1 TYR 127 HB3 -0.21 0.07 0.10 -0.04 2.98 2.89 1x23B1 TYR 127 HD2 -0.89 -0.02 -0.07 -0.04 7.15 6.13 1x23B1 TYR 127 HE2 -0.29 0.02 -0.01 -0.04 6.85 6.52 1x23B1 LYS 128 H 0.03 0.27 -0.24 -0.55 8.42 7.93 1x23B1 LYS 128 HA -0.11 0.05 0.38 -0.75 4.32 3.89 1x23B1 LYS 128 HB2 -0.00 0.01 0.17 -0.04 1.87 2.01 1x23B1 LYS 128 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1x23B1 LYS 128 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 1x23B1 LYS 128 HG3 0.08 0.14 0.14 -0.04 1.46 1.78 1x23B1 LYS 128 HD2 0.01 0.08 0.05 -0.04 1.69 1.79 1x23B1 LYS 128 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1x23B1 LYS 128 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 1x23B1 LYS 128 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1x23B1 THR 129 H -0.02 0.45 -0.05 -0.55 8.28 8.11 1x23B1 THR 129 HA -0.03 0.06 0.26 -0.75 4.39 3.93 1x23B1 THR 129 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1x23B1 THR 129 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1x23B1 ASP 130 H -0.04 0.55 -0.34 -0.55 8.40 8.03 1x23B1 ASP 130 HA -0.02 0.06 0.76 -0.75 4.63 4.67 1x23B1 ASP 130 HB2 0.00 0.05 -0.19 -0.04 2.71 2.53 1x23B1 ASP 130 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 1x23B1 ARG 131 H -0.06 0.20 0.08 -0.55 8.46 8.13 1x23B1 ARG 131 HA -0.07 0.21 0.42 -0.75 4.34 4.16 1x23B1 ARG 131 HB2 -0.17 0.18 0.15 -0.04 1.90 2.02 1x23B1 ARG 131 HB3 -0.08 -0.07 0.13 -0.04 1.80 1.75 1x23B1 ARG 131 HG2 -0.14 -0.00 0.05 -0.04 1.67 1.54 1x23B1 ARG 131 HG3 -0.05 -0.11 0.06 -0.04 1.67 1.52 1x23B1 ARG 131 HD2 -0.67 -0.08 0.13 -0.04 3.22 2.55 1x23B1 ARG 131 HD3 -0.61 0.26 0.13 -0.04 3.22 2.96 1x23B1 ASP 132 H -0.02 0.13 0.02 -0.55 8.40 7.99 1x23B1 ASP 132 HA -0.01 0.12 0.52 -0.75 4.63 4.51 1x23B1 ASP 132 HB2 -0.02 0.02 0.10 -0.04 2.71 2.78 1x23B1 ASP 132 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 1x23B1 LYS 133 H 0.01 0.14 -0.58 -0.55 8.42 7.43 1x23B1 LYS 133 HA -0.02 0.14 0.79 -0.75 4.32 4.47 1x23B1 LYS 133 HB2 0.01 -0.04 0.04 -0.04 1.87 1.83 1x23B1 LYS 133 HB3 0.04 0.20 0.09 -0.04 1.79 2.07 1x23B1 LYS 133 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.31 1x23B1 LYS 133 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 1x23B1 LYS 133 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1x23B1 LYS 133 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1x23B1 LYS 133 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x23B1 LYS 133 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1x23B1 TYR 134 H 0.14 0.52 0.06 -0.55 8.29 8.46 1x23B1 TYR 134 HA 0.14 -0.01 0.49 -0.75 4.56 4.43 1x23B1 TYR 134 HB2 0.09 -0.03 -0.07 -0.04 3.06 3.00 1x23B1 TYR 134 HB3 -0.02 0.14 0.19 -0.04 2.98 3.25 1x23B1 TYR 134 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.13 1x23B1 TYR 134 HE2 0.02 0.05 0.01 -0.04 6.85 6.89 1x23B1 ASN 135 H 0.04 0.68 0.01 -0.55 8.53 8.71 1x23B1 ASN 135 HA -0.37 0.06 0.44 -0.75 4.76 4.13 1x23B1 ASN 135 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 1x23B1 ASN 135 HB3 -0.05 -0.01 0.05 -0.04 2.79 2.74 1x23B1 ASN 135 HD21 -0.06 -0.01 -0.04 -0.04 7.03 6.87 1x23B1 ASN 135 HD22 -0.06 0.02 -0.17 -0.04 7.74 7.49 1x23B1 ARG 136 H -0.11 0.19 -0.58 -0.55 8.46 7.41 1x23B1 ARG 136 HA -0.10 0.08 0.63 -0.75 4.34 4.20 1x23B1 ARG 136 HB2 -0.05 -0.03 0.10 -0.04 1.90 1.87 1x23B1 ARG 136 HB3 -0.06 0.31 0.22 -0.04 1.80 2.22 1x23B1 ARG 136 HG2 -0.09 0.04 -0.11 -0.04 1.67 1.46 1x23B1 ARG 136 HG3 -0.06 -0.06 -0.19 -0.04 1.67 1.33 1x23B1 ARG 136 HD2 -0.03 0.04 0.08 -0.04 3.22 3.26 1x23B1 ARG 136 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 1x23B1 ILE 137 H -0.26 0.56 0.00 -0.55 8.25 8.01 1x23B1 ILE 137 HA -0.25 0.03 0.55 -0.75 4.18 3.76 1x23B1 ILE 137 HB -1.02 0.06 0.10 -0.04 1.89 0.99 1x23B1 ILE 137 HG12 -0.18 -0.04 0.01 -0.04 1.49 1.24 1x23B1 ILE 137 HG13 -0.19 0.03 0.07 -0.04 1.21 1.08 1x23B1 ILE 137 HG23 -1.11 -0.02 -0.02 -0.04 0.93 -0.27 1x23B1 ILE 137 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.66 1x23B1 SER 138 H -0.46 0.58 -0.10 -0.55 8.46 7.93 1x23B1 SER 138 HA -0.15 -0.03 0.52 -0.75 4.49 4.08 1x23B1 SER 138 HB2 -0.51 0.02 0.18 -0.04 3.95 3.60 1x23B1 SER 138 HB3 -0.37 -0.04 0.05 -0.04 3.93 3.53 1x23B1 ARG 139 H -0.20 0.36 -0.27 -0.55 8.46 7.80 1x23B1 ARG 139 HA -0.04 0.11 0.32 -0.75 4.34 3.97 1x23B1 ARG 139 HB2 -0.11 0.23 0.28 -0.04 1.90 2.26 1x23B1 ARG 139 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 1x23B1 ARG 139 HG2 -0.05 0.18 0.14 -0.04 1.67 1.90 1x23B1 ARG 139 HG3 -0.15 -0.15 0.14 -0.04 1.67 1.47 1x23B1 ARG 139 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.04 1x23B1 ARG 139 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 1x23B1 GLU 140 H 0.02 0.38 -0.17 -0.55 8.60 8.28 1x23B1 GLU 140 HA 0.07 0.06 0.57 -0.75 4.29 4.24 1x23B1 GLU 140 HB2 0.05 0.01 0.11 -0.04 2.09 2.21 1x23B1 GLU 140 HB3 0.14 0.07 0.15 -0.04 1.99 2.31 1x23B1 GLU 140 HG2 0.13 -0.02 -0.04 -0.04 2.34 2.37 1x23B1 GLU 140 HG3 0.14 -0.01 -0.32 -0.04 2.34 2.11 1x23B1 TRP 141 H 0.44 0.40 -0.15 -0.55 7.97 8.11 1x23B1 TRP 141 HA 0.22 -0.01 0.42 -0.75 4.62 4.50 1x23B1 TRP 141 HB2 0.23 0.21 0.14 -0.04 3.23 3.77 1x23B1 TRP 141 HB3 0.37 -0.01 -0.06 -0.04 3.23 3.49 1x23B1 TRP 141 HD1 0.03 -0.09 -0.00 -0.04 7.22 7.11 1x23B1 TRP 141 HE1 -0.02 -0.05 -0.02 -0.04 10.20 10.07 1x23B1 TRP 141 HE3 0.17 -0.03 -0.40 -0.04 7.59 7.29 1x23B1 TRP 141 HZ2 0.14 -0.03 -0.04 -0.04 7.44 7.46 1x23B1 TRP 141 HZ3 0.08 0.05 -0.18 -0.04 7.13 7.04 1x23B1 TRP 141 HH2 0.15 -0.04 -0.05 -0.04 7.19 7.22 1x23B1 THR 142 H 0.32 0.28 -0.46 -0.55 8.28 7.88 1x23B1 THR 142 HA 0.35 0.02 0.32 -0.75 4.39 4.33 1x23B1 THR 142 HB 0.21 0.22 0.10 -0.04 4.32 4.81 1x23B1 THR 142 HG23 0.25 -0.00 -0.16 -0.04 1.22 1.27 1x23B1 GLN 143 H 0.10 0.29 -0.08 -0.55 8.47 8.23 1x23B1 GLN 143 HA 0.03 0.08 0.50 -0.75 4.36 4.21 1x23B1 GLN 143 HB2 0.02 0.06 0.17 -0.04 2.15 2.35 1x23B1 GLN 143 HB3 -0.01 -0.03 -0.04 -0.04 2.02 1.89 1x23B1 GLN 143 HG2 0.04 0.06 0.04 -0.04 2.40 2.50 1x23B1 GLN 143 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1x23B1 GLN 143 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1x23B1 GLN 143 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1x23B1 LYS 144 H -0.06 0.38 -0.21 -0.55 8.42 7.97 1x23B1 LYS 144 HA -0.21 0.07 0.40 -0.75 4.32 3.82 1x23B1 LYS 144 HB2 -0.74 0.02 0.10 -0.04 1.87 1.21 1x23B1 LYS 144 HB3 -0.78 -0.05 0.02 -0.04 1.79 0.94 1x23B1 LYS 144 HG2 -0.14 0.06 0.02 -0.04 1.46 1.37 1x23B1 LYS 144 HG3 -0.23 -0.07 -0.01 -0.04 1.46 1.11 1x23B1 LYS 144 HD2 -0.16 -0.05 -0.00 -0.04 1.69 1.43 1x23B1 LYS 144 HD3 -0.20 0.05 0.03 -0.04 1.68 1.52 1x23B1 LYS 144 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 1x23B1 LYS 144 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.81 1x23B1 TYR 145 H -0.01 0.52 -0.03 -0.55 8.29 8.22 1x23B1 TYR 145 HA -0.03 0.15 0.85 -0.75 4.56 4.78 1x23B1 TYR 145 HB2 0.10 0.20 0.06 -0.04 3.06 3.38 1x23B1 TYR 145 HB3 0.02 -0.12 0.11 -0.04 2.98 2.96 1x23B1 TYR 145 HD2 -0.03 0.08 0.04 -0.04 7.15 7.19 1x23B1 TYR 145 HE2 -0.60 -0.04 -0.03 -0.04 6.85 6.15 1x23B1 ALA 146 H 0.06 0.40 0.02 -0.55 8.40 8.33 1x23B1 ALA 146 HA -0.10 0.22 0.95 -0.75 4.34 4.66 1x23B1 ALA 146 HB3 -0.47 -0.01 0.06 -0.04 1.41 0.94 1x23B1 MET 147 H -0.01 0.25 -0.29 -0.55 8.47 7.87 1x23B1 MET 147 HA -0.00 0.22 0.80 -0.75 4.52 4.79 1x23B1 MET 147 HB2 -0.01 0.03 0.10 -0.04 2.15 2.22 1x23B1 MET 147 HB3 0.00 -0.05 0.09 -0.04 2.03 2.03 1x23B1 MET 147 HG2 -0.00 0.22 0.13 -0.04 2.63 2.94 1x23B1 MET 147 HG3 0.01 -0.10 0.05 -0.04 2.56 2.48 1x23B1 MET 147 HE3 0.05 -0.03 -0.17 -0.04 2.10 1.90