============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 15 1.040 52.090 -22.365 30.139 -99.200 -91.000 TRP6 15 1.020 52.769 -20.093 30.044 -99.200 -91.000 PHE 18 1.000 51.751 -27.157 25.550 -99.200 -91.000 HIS 25 0.900 55.989 -28.774 22.707 -99.200 -91.000 HIS 27 0.900 50.032 -34.359 15.532 -99.200 -91.000 PHE 29 1.000 46.202 -32.477 25.640 -99.200 -91.000 PHE 30 1.000 43.081 -32.659 21.153 -99.200 -91.000 PHE 44 1.000 38.224 -33.312 22.174 -99.200 -91.000 PHE 46 1.000 39.368 -29.544 17.749 -99.200 -91.000 HIS 63 0.900 38.786 -24.882 20.674 -99.200 -91.000 PHE 68 1.000 48.999 -29.067 27.790 -99.200 -91.000 TYR 72 0.840 51.417 -20.376 33.995 -99.200 -91.000 HIS 97 0.900 34.683 -28.852 29.538 -99.200 -91.000 HIS 106 0.900 34.169 -38.480 28.824 -99.200 -91.000 PHE 107 1.000 36.533 -33.193 34.154 -99.200 -91.000 TRP 126 1.040 58.519 -35.448 34.195 -99.200 -91.000 TRP6 126 1.020 58.451 -37.217 35.736 -99.200 -91.000 TRP 134 1.040 52.879 -29.401 34.979 -99.200 -91.000 TRP6 134 1.020 51.571 -28.037 33.585 -99.200 -91.000 TYR 138 0.840 43.323 -32.549 34.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gdkA1 GLY 1 HA2 -0.02 -0.01 0.17 -0.51 4.01 3.64 1gdkA1 GLY 1 HA3 -0.02 -0.10 0.10 -0.51 4.01 3.47 1gdkA1 ALA 2 H -0.02 0.15 0.06 -0.55 8.40 8.05 1gdkA1 ALA 2 HA -0.03 -0.00 0.26 -0.75 4.34 3.82 1gdkA1 ALA 2 HB3 -0.02 0.06 -0.10 -0.04 1.41 1.31 1gdkA1 LEU 3 H -0.04 -0.09 -0.47 -0.55 8.37 7.22 1gdkA1 LEU 3 HA -0.05 -0.30 0.30 -0.75 4.35 3.55 1gdkA1 LEU 3 HB2 -0.07 0.07 -0.37 -0.04 1.64 1.22 1gdkA1 LEU 3 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.47 1gdkA1 LEU 3 HG -0.10 -0.08 -0.11 -0.04 1.64 1.31 1gdkA1 LEU 3 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.82 1gdkA1 LEU 3 HD23 -0.12 0.07 -0.02 -0.04 0.89 0.78 1gdkA1 THR 4 H -0.04 -0.04 0.08 -0.55 8.28 7.74 1gdkA1 THR 4 HA -0.03 0.26 0.64 -0.75 4.39 4.51 1gdkA1 THR 4 HB -0.02 0.03 0.12 -0.04 4.32 4.41 1gdkA1 THR 4 HG23 -0.02 0.06 0.02 -0.04 1.22 1.23 1gdkA1 GLU 5 H -0.02 0.26 0.17 -0.55 8.60 8.46 1gdkA1 GLU 5 HA -0.03 0.13 0.25 -0.75 4.29 3.89 1gdkA1 GLU 5 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 1gdkA1 GLU 5 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.98 1gdkA1 GLU 5 HG2 -0.01 -0.03 -0.20 -0.04 2.34 2.06 1gdkA1 GLU 5 HG3 -0.01 0.00 0.07 -0.04 2.34 2.35 1gdkA1 SER 6 H -0.02 0.08 -0.33 -0.55 8.46 7.64 1gdkA1 SER 6 HA -0.01 0.14 0.58 -0.75 4.49 4.44 1gdkA1 SER 6 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 1gdkA1 SER 6 HB3 -0.01 0.05 0.07 -0.04 3.93 3.99 1gdkA1 GLN 7 H -0.03 0.25 -0.06 -0.55 8.47 8.08 1gdkA1 GLN 7 HA -0.04 0.06 0.29 -0.75 4.36 3.91 1gdkA1 GLN 7 HB2 -0.05 0.04 0.13 -0.04 2.15 2.22 1gdkA1 GLN 7 HB3 -0.07 0.00 0.01 -0.04 2.02 1.93 1gdkA1 GLN 7 HG2 -0.04 0.09 0.05 -0.04 2.40 2.46 1gdkA1 GLN 7 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.31 1gdkA1 GLN 7 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.92 1gdkA1 GLN 7 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1gdkA1 ALA 8 H -0.05 0.43 -0.27 -0.55 8.40 7.97 1gdkA1 ALA 8 HA -0.10 0.06 0.39 -0.75 4.34 3.93 1gdkA1 ALA 8 HB3 -0.06 0.06 -0.04 -0.04 1.41 1.33 1gdkA1 ALA 9 H -0.01 0.31 -0.30 -0.55 8.40 7.85 1gdkA1 ALA 9 HA 0.04 0.05 0.42 -0.75 4.34 4.10 1gdkA1 ALA 9 HB3 0.01 0.07 0.15 -0.04 1.41 1.59 1gdkA1 LEU 10 H -0.00 0.41 -0.16 -0.55 8.37 8.07 1gdkA1 LEU 10 HA 0.05 0.04 0.47 -0.75 4.35 4.15 1gdkA1 LEU 10 HB2 -0.02 0.11 0.15 -0.04 1.64 1.84 1gdkA1 LEU 10 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 1gdkA1 LEU 10 HG -0.01 0.14 0.03 -0.04 1.64 1.76 1gdkA1 LEU 10 HD13 -0.04 -0.04 -0.12 -0.04 0.93 0.68 1gdkA1 LEU 10 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1gdkA1 VAL 11 H -0.06 0.50 -0.18 -0.55 8.24 7.96 1gdkA1 VAL 11 HA -0.05 0.02 0.59 -0.75 4.13 3.94 1gdkA1 VAL 11 HB -0.25 0.09 0.14 -0.04 2.12 2.05 1gdkA1 VAL 11 HG13 -0.91 0.00 -0.12 -0.04 0.97 -0.10 1gdkA1 VAL 11 HG23 -0.67 0.03 -0.03 -0.04 0.95 0.24 1gdkA1 LYS 12 H 0.07 0.52 -0.18 -0.55 8.42 8.28 1gdkA1 LYS 12 HA 0.14 0.01 0.47 -0.75 4.32 4.18 1gdkA1 LYS 12 HB2 0.25 0.03 0.12 -0.04 1.87 2.23 1gdkA1 LYS 12 HB3 0.12 0.08 0.19 -0.04 1.79 2.14 1gdkA1 LYS 12 HG2 0.15 0.01 -0.16 -0.04 1.46 1.41 1gdkA1 LYS 12 HG3 0.18 -0.06 0.05 -0.04 1.46 1.58 1gdkA1 LYS 12 HD2 0.24 -0.01 -0.01 -0.04 1.69 1.87 1gdkA1 LYS 12 HD3 0.13 0.01 -0.01 -0.04 1.68 1.77 1gdkA1 LYS 12 HE2 0.11 0.00 -0.03 -0.04 2.99 3.03 1gdkA1 LYS 12 HE3 0.17 -0.02 -0.03 -0.04 2.99 3.07 1gdkA1 SER 13 H 0.12 0.47 -0.21 -0.55 8.46 8.29 1gdkA1 SER 13 HA 0.10 0.04 0.36 -0.75 4.49 4.23 1gdkA1 SER 13 HB2 0.10 0.10 0.17 -0.04 3.95 4.27 1gdkA1 SER 13 HB3 0.08 -0.02 -0.15 -0.04 3.93 3.80 1gdkA1 SER 14 H 0.24 0.48 -0.08 -0.55 8.46 8.55 1gdkA1 SER 14 HA 0.16 0.07 0.55 -0.75 4.49 4.52 1gdkA1 SER 14 HB2 0.30 -0.03 0.02 -0.04 3.95 4.20 1gdkA1 SER 14 HB3 0.27 0.01 0.08 -0.04 3.93 4.25 1gdkA1 TRP 15 H 0.42 0.37 -0.51 -0.55 7.97 7.70 1gdkA1 TRP 15 HA 0.31 0.03 0.50 -0.75 4.62 4.70 1gdkA1 TRP 15 HB2 0.30 0.01 0.07 -0.04 3.23 3.57 1gdkA1 TRP 15 HB3 -0.19 0.21 0.19 -0.04 3.23 3.40 1gdkA1 TRP 15 HD1 0.34 -0.00 -0.09 -0.04 7.22 7.43 1gdkA1 TRP 15 HE1 0.21 -0.00 -0.09 -0.04 10.20 10.28 1gdkA1 TRP 15 HE3 -0.55 0.23 0.06 -0.04 7.59 7.29 1gdkA1 TRP 15 HZ2 0.08 -0.01 -0.04 -0.04 7.44 7.43 1gdkA1 TRP 15 HZ3 -0.18 -0.00 -0.04 -0.04 7.13 6.87 1gdkA1 TRP 15 HH2 -0.00 -0.01 -0.04 -0.04 7.19 7.10 1gdkA1 GLU 16 H 0.00 0.37 -0.10 -0.55 8.60 8.33 1gdkA1 GLU 16 HA -0.85 0.02 0.16 -0.75 4.29 2.86 1gdkA1 GLU 16 HB2 -0.06 0.11 0.13 -0.04 2.09 2.23 1gdkA1 GLU 16 HB3 -0.16 -0.02 -0.02 -0.04 1.99 1.75 1gdkA1 GLU 16 HG2 -0.18 -0.04 -0.01 -0.04 2.34 2.07 1gdkA1 GLU 16 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1gdkA1 GLU 17 H -0.05 0.33 -0.28 -0.55 8.60 8.05 1gdkA1 GLU 17 HA -0.06 0.05 0.41 -0.75 4.29 3.93 1gdkA1 GLU 17 HB2 -0.00 0.08 0.00 -0.04 2.09 2.13 1gdkA1 GLU 17 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1gdkA1 GLU 17 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 1gdkA1 GLU 17 HG3 0.03 0.23 0.13 -0.04 2.34 2.69 1gdkA1 PHE 18 H -0.01 0.38 -0.49 -0.55 8.34 7.67 1gdkA1 PHE 18 HA -0.31 0.01 0.27 -0.75 4.62 3.84 1gdkA1 PHE 18 HB2 -0.19 0.03 0.11 -0.04 3.15 3.06 1gdkA1 PHE 18 HB3 -0.33 0.15 0.17 -0.04 3.06 3.00 1gdkA1 PHE 18 HD2 -0.37 0.03 -0.13 -0.04 7.28 6.77 1gdkA1 PHE 18 HE2 -0.37 0.02 -0.14 -0.04 7.38 6.85 1gdkA1 PHE 18 HZ -0.56 -0.04 -0.21 -0.04 7.32 6.46 1gdkA1 ASN 19 H -0.37 0.61 -0.23 -0.55 8.53 7.99 1gdkA1 ASN 19 HA -0.32 -0.05 0.37 -0.75 4.76 4.00 1gdkA1 ASN 19 HB2 -0.82 0.01 0.05 -0.04 2.88 2.08 1gdkA1 ASN 19 HB3 -0.77 0.06 0.07 -0.04 2.79 2.11 1gdkA1 ASN 19 HD21 -0.09 -0.06 0.00 -0.04 7.03 6.84 1gdkA1 ASN 19 HD22 -0.30 0.06 -0.06 -0.04 7.74 7.39 1gdkA1 ALA 20 H -0.18 0.35 -0.64 -0.55 8.40 7.37 1gdkA1 ALA 20 HA -0.14 0.02 0.55 -0.75 4.34 4.01 1gdkA1 ALA 20 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1gdkA1 ASN 21 H -0.23 0.49 -0.40 -0.55 8.53 7.84 1gdkA1 ASN 21 HA -0.25 0.08 0.26 -0.75 4.76 4.10 1gdkA1 ASN 21 HB2 -0.25 0.14 0.04 -0.04 2.88 2.76 1gdkA1 ASN 21 HB3 -0.95 -0.02 0.23 -0.04 2.79 2.01 1gdkA1 ASN 21 HD21 -0.19 -0.00 0.00 -0.04 7.03 6.80 1gdkA1 ASN 21 HD22 -0.24 0.02 -0.01 -0.04 7.74 7.47 1gdkA1 ILE 22 H -0.23 0.20 -0.03 -0.55 8.25 7.64 1gdkA1 ILE 22 HA -0.47 0.12 0.47 -0.75 4.18 3.55 1gdkA1 ILE 22 HB -0.13 0.02 0.15 -0.04 1.89 1.89 1gdkA1 ILE 22 HG12 -0.20 0.16 0.05 -0.04 1.49 1.45 1gdkA1 ILE 22 HG13 -0.05 -0.00 0.04 -0.04 1.21 1.15 1gdkA1 ILE 22 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.73 1gdkA1 ILE 22 HD13 -0.21 0.01 -0.02 -0.04 0.88 0.62 1gdkA1 PRO 23 HA -0.05 0.05 0.32 -0.51 4.44 4.25 1gdkA1 PRO 23 HB2 -0.10 0.09 -0.07 -0.04 2.28 2.16 1gdkA1 PRO 23 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 1gdkA1 PRO 23 HG2 -0.15 0.01 -0.00 -0.04 2.03 1.84 1gdkA1 PRO 23 HG3 -0.10 0.08 0.04 -0.04 2.03 2.00 1gdkA1 PRO 23 HD2 -0.17 -0.01 0.11 -0.04 3.68 3.57 1gdkA1 PRO 23 HD3 -0.10 0.14 0.12 -0.04 3.65 3.77 1gdkA1 LYS 24 H -0.25 0.13 -0.38 -0.55 8.42 7.36 1gdkA1 LYS 24 HA -0.06 0.11 0.62 -0.75 4.32 4.24 1gdkA1 LYS 24 HB2 -0.23 -0.02 0.07 -0.04 1.87 1.65 1gdkA1 LYS 24 HB3 -0.58 0.10 0.12 -0.04 1.79 1.39 1gdkA1 LYS 24 HG2 -0.02 -0.04 -0.19 -0.04 1.46 1.17 1gdkA1 LYS 24 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.33 1gdkA1 LYS 24 HD2 -0.40 0.02 0.02 -0.04 1.69 1.29 1gdkA1 LYS 24 HD3 -0.06 0.03 -0.06 -0.04 1.68 1.56 1gdkA1 LYS 24 HE2 0.06 0.06 -0.01 -0.04 2.99 3.06 1gdkA1 LYS 24 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1gdkA1 HIS 25 H -0.47 0.51 0.06 -0.55 8.41 7.97 1gdkA1 HIS 25 HA -0.02 0.03 0.48 -0.75 4.63 4.37 1gdkA1 HIS 25 HB2 -0.92 0.11 0.15 -0.04 3.26 2.55 1gdkA1 HIS 25 HB3 -0.17 -0.08 0.03 -0.04 3.20 2.93 1gdkA1 HIS 25 HD2 -0.06 -0.07 -0.02 -0.04 6.97 6.78 1gdkA1 HIS 25 HE1 -0.16 0.07 0.02 -0.04 7.75 7.64 1gdkA1 THR 26 H -0.04 0.72 -0.04 -0.55 8.28 8.37 1gdkA1 THR 26 HA 0.39 0.04 0.60 -0.75 4.39 4.66 1gdkA1 THR 26 HB 0.31 -0.07 -0.00 -0.04 4.32 4.52 1gdkA1 THR 26 HG23 0.13 0.05 -0.01 -0.04 1.22 1.35 1gdkA1 HIS 27 H 0.18 0.32 -0.42 -0.55 8.41 7.95 1gdkA1 HIS 27 HA 0.14 0.04 0.31 -0.75 4.63 4.37 1gdkA1 HIS 27 HB2 0.03 0.07 0.18 -0.04 3.26 3.50 1gdkA1 HIS 27 HB3 0.02 0.15 0.28 -0.04 3.20 3.60 1gdkA1 HIS 27 HD2 0.01 0.02 -0.07 -0.04 6.97 6.89 1gdkA1 HIS 27 HE1 0.01 0.04 0.02 -0.04 7.75 7.76 1gdkA1 ARG 28 H 0.16 0.53 -0.13 -0.55 8.46 8.48 1gdkA1 ARG 28 HA -0.04 -0.01 0.39 -0.75 4.34 3.92 1gdkA1 ARG 28 HB2 0.13 0.09 0.15 -0.04 1.90 2.22 1gdkA1 ARG 28 HB3 0.16 0.11 0.22 -0.04 1.80 2.25 1gdkA1 ARG 28 HG2 0.08 0.02 0.02 -0.04 1.67 1.74 1gdkA1 ARG 28 HG3 0.06 -0.00 -0.03 -0.04 1.67 1.66 1gdkA1 ARG 28 HD2 -0.01 -0.08 0.12 -0.04 3.22 3.21 1gdkA1 ARG 28 HD3 0.05 0.01 0.03 -0.04 3.22 3.26 1gdkA1 PHE 29 H 0.27 0.51 -0.25 -0.55 8.34 8.32 1gdkA1 PHE 29 HA 0.01 0.02 0.24 -0.75 4.62 4.14 1gdkA1 PHE 29 HB2 0.22 0.08 0.13 -0.04 3.15 3.54 1gdkA1 PHE 29 HB3 0.11 0.09 0.18 -0.04 3.06 3.40 1gdkA1 PHE 29 HD2 -0.08 0.07 -0.12 -0.04 7.28 7.11 1gdkA1 PHE 29 HE2 -0.27 -0.06 -0.11 -0.04 7.38 6.91 1gdkA1 PHE 29 HZ -0.19 -0.02 -0.05 -0.04 7.32 7.03 1gdkA1 PHE 30 H -0.03 0.47 -0.23 -0.55 8.34 8.00 1gdkA1 PHE 30 HA -0.51 -0.01 0.40 -0.75 4.62 3.74 1gdkA1 PHE 30 HB2 -0.09 0.19 0.14 -0.04 3.15 3.35 1gdkA1 PHE 30 HB3 -0.16 -0.03 -0.06 -0.04 3.06 2.78 1gdkA1 PHE 30 HD2 -0.14 0.08 0.01 -0.04 7.28 7.19 1gdkA1 PHE 30 HE2 -0.64 -0.00 -0.04 -0.04 7.38 6.66 1gdkA1 PHE 30 HZ -0.33 -0.02 -0.06 -0.04 7.32 6.86 1gdkA1 ILE 31 H -0.13 0.48 -0.11 -0.55 8.25 7.94 1gdkA1 ILE 31 HA -0.09 -0.00 0.42 -0.75 4.18 3.75 1gdkA1 ILE 31 HB -0.14 0.17 0.20 -0.04 1.89 2.08 1gdkA1 ILE 31 HG12 -0.50 0.16 0.07 -0.04 1.49 1.18 1gdkA1 ILE 31 HG13 -0.42 -0.03 -0.01 -0.04 1.21 0.70 1gdkA1 ILE 31 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1gdkA1 ILE 31 HD13 -0.10 -0.02 0.04 -0.04 0.88 0.75 1gdkA1 LEU 32 H -0.13 0.66 -0.11 -0.55 8.37 8.24 1gdkA1 LEU 32 HA -0.08 -0.00 0.35 -0.75 4.35 3.87 1gdkA1 LEU 32 HB2 -0.11 0.17 0.06 -0.04 1.64 1.72 1gdkA1 LEU 32 HB3 -0.06 -0.08 -0.06 -0.04 1.64 1.39 1gdkA1 LEU 32 HG -0.03 0.18 -0.01 -0.04 1.64 1.74 1gdkA1 LEU 32 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.71 1gdkA1 LEU 32 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 1gdkA1 VAL 33 H -0.39 0.53 -0.11 -0.55 8.24 7.73 1gdkA1 VAL 33 HA -0.16 0.03 0.46 -0.75 4.13 3.70 1gdkA1 VAL 33 HB -0.30 0.18 0.10 -0.04 2.12 2.06 1gdkA1 VAL 33 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1gdkA1 VAL 33 HG23 -0.80 0.04 -0.02 -0.04 0.95 0.14 1gdkA1 LEU 34 H -0.07 0.51 -0.25 -0.55 8.37 8.01 1gdkA1 LEU 34 HA 0.01 0.08 0.28 -0.75 4.35 3.97 1gdkA1 LEU 34 HB2 -0.02 0.13 0.15 -0.04 1.64 1.86 1gdkA1 LEU 34 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1gdkA1 LEU 34 HG 0.04 0.15 0.01 -0.04 1.64 1.81 1gdkA1 LEU 34 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1gdkA1 LEU 34 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 1gdkA1 GLU 35 H -0.05 0.38 -0.22 -0.55 8.60 8.16 1gdkA1 GLU 35 HA -0.02 0.03 0.29 -0.75 4.29 3.84 1gdkA1 GLU 35 HB2 -0.04 0.11 0.07 -0.04 2.09 2.18 1gdkA1 GLU 35 HB3 -0.03 -0.04 -0.10 -0.04 1.99 1.78 1gdkA1 GLU 35 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1gdkA1 GLU 35 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.30 1gdkA1 ILE 36 H -0.03 0.26 -0.48 -0.55 8.25 7.45 1gdkA1 ILE 36 HA -0.01 0.06 0.65 -0.75 4.18 4.13 1gdkA1 ILE 36 HB -0.03 0.14 0.14 -0.04 1.89 2.10 1gdkA1 ILE 36 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 1gdkA1 ILE 36 HG13 -0.04 0.17 -0.00 -0.04 1.21 1.29 1gdkA1 ILE 36 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1gdkA1 ILE 36 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 1gdkA1 ALA 37 H 0.00 0.40 -0.26 -0.55 8.40 8.00 1gdkA1 ALA 37 HA 0.02 0.14 0.71 -0.75 4.34 4.45 1gdkA1 ALA 37 HB3 0.05 -0.00 0.03 -0.04 1.41 1.44 1gdkA1 PRO 38 HA 0.02 0.15 0.62 -0.51 4.44 4.72 1gdkA1 PRO 38 HB2 0.02 -0.09 0.09 -0.04 2.28 2.25 1gdkA1 PRO 38 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1gdkA1 PRO 38 HG2 0.01 -0.00 0.04 -0.04 2.03 2.04 1gdkA1 PRO 38 HG3 0.00 0.18 0.11 -0.04 2.03 2.29 1gdkA1 PRO 38 HD2 0.01 0.05 0.07 -0.04 3.68 3.77 1gdkA1 PRO 38 HD3 0.01 0.21 -0.46 -0.04 3.65 3.36 1gdkA1 ALA 39 H 0.03 0.16 -0.23 -0.55 8.40 7.82 1gdkA1 ALA 39 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1gdkA1 ALA 39 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1gdkA1 ALA 40 H 0.07 0.50 -0.57 -0.55 8.40 7.86 1gdkA1 ALA 40 HA 0.07 0.05 0.46 -0.75 4.34 4.17 1gdkA1 ALA 40 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 1gdkA1 LYS 41 H 0.07 0.46 -0.18 -0.55 8.42 8.23 1gdkA1 LYS 41 HA 0.14 0.01 0.25 -0.75 4.32 3.97 1gdkA1 LYS 41 HB2 0.04 0.30 0.20 -0.04 1.87 2.36 1gdkA1 LYS 41 HB3 0.03 -0.05 0.04 -0.04 1.79 1.76 1gdkA1 LYS 41 HG2 0.03 -0.13 -0.14 -0.04 1.46 1.18 1gdkA1 LYS 41 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 1gdkA1 LYS 41 HD2 0.01 0.02 -0.04 -0.04 1.69 1.65 1gdkA1 LYS 41 HD3 0.01 -0.14 -0.15 -0.04 1.68 1.36 1gdkA1 LYS 41 HE2 0.00 -0.00 -0.35 -0.04 2.99 2.60 1gdkA1 LYS 41 HE3 0.01 0.11 -0.08 -0.04 2.99 2.98 1gdkA1 ASP 42 H 0.02 0.21 -0.26 -0.55 8.40 7.83 1gdkA1 ASP 42 HA -0.02 -0.01 0.38 -0.75 4.63 4.22 1gdkA1 ASP 42 HB2 -0.01 0.17 0.04 -0.04 2.71 2.87 1gdkA1 ASP 42 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.67 1gdkA1 LEU 43 H -0.10 0.37 -0.31 -0.55 8.37 7.79 1gdkA1 LEU 43 HA -0.21 0.15 0.57 -0.75 4.35 4.10 1gdkA1 LEU 43 HB2 -0.48 0.02 0.07 -0.04 1.64 1.21 1gdkA1 LEU 43 HB3 -0.40 0.04 0.13 -0.04 1.64 1.37 1gdkA1 LEU 43 HG -0.14 -0.02 -0.04 -0.04 1.64 1.41 1gdkA1 LEU 43 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 1gdkA1 LEU 43 HD23 -0.23 0.09 -0.01 -0.04 0.89 0.69 1gdkA1 PHE 44 H -0.13 0.40 -0.15 -0.55 8.34 7.90 1gdkA1 PHE 44 HA -0.35 0.05 0.65 -0.75 4.62 4.21 1gdkA1 PHE 44 HB2 -0.25 0.25 0.22 -0.04 3.15 3.32 1gdkA1 PHE 44 HB3 -0.73 -0.19 -0.02 -0.04 3.06 2.08 1gdkA1 PHE 44 HD2 -0.29 0.06 -0.02 -0.04 7.28 6.99 1gdkA1 PHE 44 HE2 0.16 -0.01 -0.07 -0.04 7.38 7.42 1gdkA1 PHE 44 HZ 0.19 -0.02 -0.07 -0.04 7.32 7.37 1gdkA1 SER 45 H -0.34 0.17 0.18 -0.55 8.46 7.92 1gdkA1 SER 45 HA -0.11 0.16 0.20 -0.75 4.49 3.99 1gdkA1 SER 45 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 1gdkA1 SER 45 HB3 -0.06 0.07 0.11 -0.04 3.93 4.01 1gdkA1 PHE 46 H -0.80 -0.01 -0.34 -0.55 8.34 6.64 1gdkA1 PHE 46 HA -0.03 0.27 0.83 -0.75 4.62 4.95 1gdkA1 PHE 46 HB2 -0.08 -0.02 0.12 -0.04 3.15 3.13 1gdkA1 PHE 46 HB3 -0.05 0.01 -0.06 -0.04 3.06 2.91 1gdkA1 PHE 46 HD2 -0.16 0.07 -0.21 -0.04 7.28 6.94 1gdkA1 PHE 46 HE2 -0.49 0.05 -0.09 -0.04 7.38 6.82 1gdkA1 PHE 46 HZ 0.11 0.04 -0.06 -0.04 7.32 7.37 1gdkA1 LEU 47 H -0.13 0.22 -0.15 -0.55 8.37 7.76 1gdkA1 LEU 47 HA 0.01 0.13 0.80 -0.75 4.35 4.53 1gdkA1 LEU 47 HB2 -0.01 0.21 0.18 -0.04 1.64 1.97 1gdkA1 LEU 47 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.52 1gdkA1 LEU 47 HG -0.34 -0.14 -0.06 -0.04 1.64 1.06 1gdkA1 LEU 47 HD13 -0.39 0.01 -0.03 -0.04 0.93 0.48 1gdkA1 LEU 47 HD23 -0.18 0.01 -0.21 -0.04 0.89 0.47 1gdkA1 LYS 48 H -0.03 0.39 0.13 -0.55 8.42 8.36 1gdkA1 LYS 48 HA -0.00 -0.00 0.35 -0.75 4.32 3.91 1gdkA1 LYS 48 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.82 1gdkA1 LYS 48 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.70 1gdkA1 LYS 48 HG2 -0.06 0.43 0.09 -0.04 1.46 1.89 1gdkA1 LYS 48 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 1gdkA1 LYS 48 HD2 -0.03 -0.10 -0.03 -0.04 1.69 1.49 1gdkA1 LYS 48 HD3 -0.05 0.21 0.06 -0.04 1.68 1.86 1gdkA1 LYS 48 HE2 -0.09 0.07 -0.27 -0.04 2.99 2.65 1gdkA1 LYS 48 HE3 -0.06 -0.08 -0.09 -0.04 2.99 2.72 1gdkA1 GLY 49 H -0.00 0.11 0.10 -0.55 8.43 8.10 1gdkA1 GLY 49 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 1gdkA1 GLY 49 HA3 0.00 0.12 0.39 -0.51 4.01 4.01 1gdkA1 THR 50 H 0.01 0.49 -0.50 -0.55 8.28 7.73 1gdkA1 THR 50 HA 0.01 0.08 0.75 -0.75 4.39 4.47 1gdkA1 THR 50 HB 0.01 -0.18 -0.02 -0.04 4.32 4.09 1gdkA1 THR 50 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 1gdkA1 SER 51 H 0.01 0.05 0.07 -0.55 8.46 8.04 1gdkA1 SER 51 HA 0.01 0.09 0.48 -0.75 4.49 4.32 1gdkA1 SER 51 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1gdkA1 SER 51 HB3 0.01 -0.11 0.23 -0.04 3.93 4.02 1gdkA1 GLU 52 H 0.02 0.00 0.09 -0.55 8.60 8.17 1gdkA1 GLU 52 HA 0.02 0.19 0.50 -0.75 4.29 4.24 1gdkA1 GLU 52 HB2 0.07 -0.03 0.13 -0.04 2.09 2.22 1gdkA1 GLU 52 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1gdkA1 GLU 52 HG2 0.03 -0.11 0.05 -0.04 2.34 2.27 1gdkA1 GLU 52 HG3 0.05 0.07 -0.14 -0.04 2.34 2.28 1gdkA1 VAL 53 H 0.06 0.11 0.09 -0.55 8.24 7.95 1gdkA1 VAL 53 HA 0.03 0.20 0.65 -0.75 4.13 4.25 1gdkA1 VAL 53 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1gdkA1 VAL 53 HG13 0.06 0.06 -0.02 -0.04 0.97 1.04 1gdkA1 VAL 53 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.80 1gdkA1 PRO 54 HA 0.01 -0.01 0.49 -0.51 4.44 4.41 1gdkA1 PRO 54 HB2 -0.03 -0.14 -0.03 -0.04 2.28 2.04 1gdkA1 PRO 54 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 1gdkA1 PRO 54 HG2 -0.03 -0.08 0.08 -0.04 2.03 1.96 1gdkA1 PRO 54 HG3 0.01 0.18 0.13 -0.04 2.03 2.31 1gdkA1 PRO 54 HD2 0.01 0.06 0.29 -0.04 3.68 4.00 1gdkA1 PRO 54 HD3 0.03 0.30 0.28 -0.04 3.65 4.21 1gdkA1 GLN 55 H -0.06 0.06 0.18 -0.55 8.47 8.11 1gdkA1 GLN 55 HA -0.14 0.24 0.80 -0.75 4.36 4.52 1gdkA1 GLN 55 HB2 -0.14 -0.04 0.06 -0.04 2.15 1.98 1gdkA1 GLN 55 HB3 -0.28 0.03 0.04 -0.04 2.02 1.77 1gdkA1 GLN 55 HG2 -0.81 0.11 -0.09 -0.04 2.40 1.58 1gdkA1 GLN 55 HG3 -0.14 -0.08 0.08 -0.04 2.39 2.20 1gdkA1 GLN 55 HE21 -0.08 0.00 0.00 -0.04 6.97 6.86 1gdkA1 GLN 55 HE22 -0.09 -0.05 0.03 -0.04 7.69 7.54 1gdkA1 ASN 56 H -0.06 0.05 0.03 -0.55 8.53 8.00 1gdkA1 ASN 56 HA -0.06 0.21 0.69 -0.75 4.76 4.84 1gdkA1 ASN 56 HB2 -0.05 0.00 0.15 -0.04 2.88 2.94 1gdkA1 ASN 56 HB3 -0.05 0.02 0.15 -0.04 2.79 2.87 1gdkA1 ASN 56 HD21 -0.08 0.02 -0.11 -0.04 7.03 6.81 1gdkA1 ASN 56 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.64 1gdkA1 ASN 57 H -0.07 0.26 -0.29 -0.55 8.53 7.88 1gdkA1 ASN 57 HA -0.08 0.27 0.81 -0.75 4.76 5.01 1gdkA1 ASN 57 HB2 -0.08 0.05 -0.03 -0.04 2.88 2.78 1gdkA1 ASN 57 HB3 -0.15 0.03 0.07 -0.04 2.79 2.70 1gdkA1 ASN 57 HD21 -0.06 0.04 0.03 -0.04 7.03 7.00 1gdkA1 ASN 57 HD22 -0.05 0.05 0.02 -0.04 7.74 7.72 1gdkA1 PRO 58 HA -0.06 0.08 0.27 -0.51 4.44 4.22 1gdkA1 PRO 58 HB2 -0.05 0.04 -0.05 -0.04 2.28 2.19 1gdkA1 PRO 58 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 1gdkA1 PRO 58 HG2 -0.04 0.05 0.10 -0.04 2.03 2.09 1gdkA1 PRO 58 HG3 -0.04 0.10 0.09 -0.04 2.03 2.15 1gdkA1 PRO 58 HD2 -0.07 0.09 0.30 -0.04 3.68 3.95 1gdkA1 PRO 58 HD3 -0.06 0.51 0.34 -0.04 3.65 4.40 1gdkA1 GLU 59 H -0.21 0.16 -0.13 -0.55 8.60 7.88 1gdkA1 GLU 59 HA -0.19 0.12 0.59 -0.75 4.29 4.06 1gdkA1 GLU 59 HB2 -0.18 0.02 0.10 -0.04 2.09 1.98 1gdkA1 GLU 59 HB3 -0.56 0.03 0.04 -0.04 1.99 1.46 1gdkA1 GLU 59 HG2 -0.72 -0.02 0.02 -0.04 2.34 1.58 1gdkA1 GLU 59 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1gdkA1 LEU 60 H -0.60 0.11 -0.18 -0.55 8.37 7.16 1gdkA1 LEU 60 HA -0.86 0.04 0.29 -0.75 4.35 3.07 1gdkA1 LEU 60 HB2 -0.79 0.00 0.05 -0.04 1.64 0.85 1gdkA1 LEU 60 HB3 -0.27 0.13 0.07 -0.04 1.64 1.53 1gdkA1 LEU 60 HG -0.22 -0.06 -0.03 -0.04 1.64 1.28 1gdkA1 LEU 60 HD13 -0.09 0.05 -0.04 -0.04 0.93 0.81 1gdkA1 LEU 60 HD23 0.20 0.03 -0.42 -0.04 0.89 0.65 1gdkA1 GLN 61 H -0.11 0.50 -0.15 -0.55 8.47 8.16 1gdkA1 GLN 61 HA 0.09 0.04 0.27 -0.75 4.36 4.00 1gdkA1 GLN 61 HB2 -0.02 0.05 -0.03 -0.04 2.15 2.10 1gdkA1 GLN 61 HB3 0.01 -0.03 -0.08 -0.04 2.02 1.87 1gdkA1 GLN 61 HG2 -0.00 0.00 -0.12 -0.04 2.40 2.23 1gdkA1 GLN 61 HG3 -0.04 0.13 -0.12 -0.04 2.39 2.32 1gdkA1 GLN 61 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.82 1gdkA1 GLN 61 HE22 -0.05 0.25 0.03 -0.04 7.69 7.88 1gdkA1 ALA 62 H 0.02 0.39 -0.37 -0.55 8.40 7.89 1gdkA1 ALA 62 HA 0.14 0.03 0.38 -0.75 4.34 4.15 1gdkA1 ALA 62 HB3 0.14 0.01 0.12 -0.04 1.41 1.64 1gdkA1 HIS 63 H 0.27 0.68 -0.02 -0.55 8.41 8.79 1gdkA1 HIS 63 HA 0.20 0.01 0.39 -0.75 4.63 4.48 1gdkA1 HIS 63 HB2 0.30 0.10 0.15 -0.04 3.26 3.77 1gdkA1 HIS 63 HB3 0.38 -0.04 0.05 -0.04 3.20 3.55 1gdkA1 HIS 63 HD2 0.11 -0.12 0.00 -0.04 6.97 6.92 1gdkA1 HIS 63 HE1 0.23 0.01 -0.02 -0.04 7.75 7.93 1gdkA1 ALA 64 H 0.36 0.70 -0.09 -0.55 8.40 8.82 1gdkA1 ALA 64 HA 0.38 -0.02 0.23 -0.75 4.34 4.17 1gdkA1 ALA 64 HB3 0.53 0.01 0.09 -0.04 1.41 2.00 1gdkA1 GLY 65 H 0.28 0.44 -0.33 -0.55 8.43 8.28 1gdkA1 GLY 65 HA2 0.45 -0.01 0.29 -0.51 4.01 4.24 1gdkA1 GLY 65 HA3 0.27 0.09 0.35 -0.51 4.01 4.21 1gdkA1 LYS 66 H 0.26 0.59 -0.18 -0.55 8.42 8.53 1gdkA1 LYS 66 HA 0.22 -0.05 0.42 -0.75 4.32 4.15 1gdkA1 LYS 66 HB2 0.17 0.00 0.16 -0.04 1.87 2.16 1gdkA1 LYS 66 HB3 0.18 0.18 0.19 -0.04 1.79 2.30 1gdkA1 LYS 66 HG2 0.09 -0.01 -0.06 -0.04 1.46 1.44 1gdkA1 LYS 66 HG3 0.10 -0.09 0.02 -0.04 1.46 1.46 1gdkA1 LYS 66 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.64 1gdkA1 LYS 66 HD3 0.10 -0.03 -0.00 -0.04 1.68 1.71 1gdkA1 LYS 66 HE2 0.16 0.39 -0.04 -0.04 2.99 3.46 1gdkA1 LYS 66 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.83 1gdkA1 VAL 67 H 0.25 0.50 -0.15 -0.55 8.24 8.29 1gdkA1 VAL 67 HA 0.12 0.01 0.45 -0.75 4.13 3.95 1gdkA1 VAL 67 HB 0.10 0.13 0.07 -0.04 2.12 2.38 1gdkA1 VAL 67 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 1gdkA1 VAL 67 HG23 0.24 0.08 -0.01 -0.04 0.95 1.22 1gdkA1 PHE 68 H 0.37 0.49 -0.17 -0.55 8.34 8.48 1gdkA1 PHE 68 HA 0.06 0.02 0.52 -0.75 4.62 4.47 1gdkA1 PHE 68 HB2 -0.06 0.19 0.16 -0.04 3.15 3.39 1gdkA1 PHE 68 HB3 0.02 -0.05 0.03 -0.04 3.06 3.02 1gdkA1 PHE 68 HD2 -0.55 0.12 0.05 -0.04 7.28 6.86 1gdkA1 PHE 68 HE2 -1.18 -0.00 0.01 -0.04 7.38 6.16 1gdkA1 PHE 68 HZ -0.51 0.02 0.00 -0.04 7.32 6.78 1gdkA1 LYS 69 H 0.35 0.49 -0.15 -0.55 8.42 8.55 1gdkA1 LYS 69 HA 0.14 0.02 0.28 -0.75 4.32 4.00 1gdkA1 LYS 69 HB2 0.34 0.12 0.10 -0.04 1.87 2.39 1gdkA1 LYS 69 HB3 0.17 0.11 0.11 -0.04 1.79 2.14 1gdkA1 LYS 69 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.35 1gdkA1 LYS 69 HG3 0.20 0.01 0.02 -0.04 1.46 1.64 1gdkA1 LYS 69 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 1gdkA1 LYS 69 HD3 0.15 0.02 -0.02 -0.04 1.68 1.78 1gdkA1 LYS 69 HE2 0.10 0.07 -0.02 -0.04 2.99 3.10 1gdkA1 LYS 69 HE3 0.03 -0.01 -0.35 -0.04 2.99 2.62 1gdkA1 LEU 70 H 0.11 0.50 -0.17 -0.55 8.37 8.26 1gdkA1 LEU 70 HA -0.04 -0.01 0.47 -0.75 4.35 4.02 1gdkA1 LEU 70 HB2 0.05 0.20 0.17 -0.04 1.64 2.01 1gdkA1 LEU 70 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.53 1gdkA1 LEU 70 HG 0.06 0.08 0.06 -0.04 1.64 1.79 1gdkA1 LEU 70 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1gdkA1 LEU 70 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1gdkA1 VAL 71 H 0.07 0.43 -0.23 -0.55 8.24 7.96 1gdkA1 VAL 71 HA -0.04 0.04 0.44 -0.75 4.13 3.81 1gdkA1 VAL 71 HB 0.32 0.11 0.04 -0.04 2.12 2.55 1gdkA1 VAL 71 HG13 0.21 -0.01 -0.14 -0.04 0.97 0.99 1gdkA1 VAL 71 HG23 0.07 0.12 0.07 -0.04 0.95 1.17 1gdkA1 TYR 72 H 0.05 0.54 -0.17 -0.55 8.29 8.16 1gdkA1 TYR 72 HA -0.48 -0.00 0.53 -0.75 4.56 3.86 1gdkA1 TYR 72 HB2 -0.28 -0.00 0.05 -0.04 3.06 2.78 1gdkA1 TYR 72 HB3 -0.52 0.13 0.15 -0.04 2.98 2.70 1gdkA1 TYR 72 HD2 -0.71 0.02 -0.05 -0.04 7.15 6.36 1gdkA1 TYR 72 HE2 -0.50 -0.02 -0.03 -0.04 6.85 6.26 1gdkA1 GLU 73 H -0.40 0.59 -0.13 -0.55 8.60 8.11 1gdkA1 GLU 73 HA -0.72 0.01 0.38 -0.75 4.29 3.21 1gdkA1 GLU 73 HB2 -0.21 0.13 0.20 -0.04 2.09 2.18 1gdkA1 GLU 73 HB3 -0.24 -0.07 0.11 -0.04 1.99 1.74 1gdkA1 GLU 73 HG2 -0.51 -0.08 0.02 -0.04 2.34 1.73 1gdkA1 GLU 73 HG3 -0.27 0.58 0.17 -0.04 2.34 2.78 1gdkA1 ALA 74 H -0.22 0.45 -0.18 -0.55 8.40 7.90 1gdkA1 ALA 74 HA -0.15 -0.01 0.29 -0.75 4.34 3.71 1gdkA1 ALA 74 HB3 -0.12 0.04 0.11 -0.04 1.41 1.39 1gdkA1 ALA 75 H -0.28 0.49 -0.30 -0.55 8.40 7.76 1gdkA1 ALA 75 HA -0.18 -0.02 0.47 -0.75 4.34 3.85 1gdkA1 ALA 75 HB3 -0.32 0.04 0.11 -0.04 1.41 1.20 1gdkA1 ILE 76 H -0.37 0.38 -0.31 -0.55 8.25 7.40 1gdkA1 ILE 76 HA -0.16 0.02 0.45 -0.75 4.18 3.73 1gdkA1 ILE 76 HB -0.34 0.08 0.13 -0.04 1.89 1.72 1gdkA1 ILE 76 HG12 -0.56 0.27 0.02 -0.04 1.49 1.18 1gdkA1 ILE 76 HG13 -0.30 -0.03 -0.02 -0.04 1.21 0.81 1gdkA1 ILE 76 HG23 -0.12 -0.02 -0.02 -0.04 0.93 0.73 1gdkA1 ILE 76 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1gdkA1 GLN 77 H -0.20 0.52 -0.11 -0.55 8.47 8.14 1gdkA1 GLN 77 HA -0.11 -0.02 0.46 -0.75 4.36 3.94 1gdkA1 GLN 77 HB2 -0.14 0.06 0.14 -0.04 2.15 2.17 1gdkA1 GLN 77 HB3 -0.12 0.06 0.19 -0.04 2.02 2.11 1gdkA1 GLN 77 HG2 -0.08 0.26 0.10 -0.04 2.40 2.64 1gdkA1 GLN 77 HG3 -0.08 -0.05 0.12 -0.04 2.39 2.34 1gdkA1 GLN 77 HE21 -0.06 -0.03 0.00 -0.04 6.97 6.84 1gdkA1 GLN 77 HE22 -0.07 0.02 0.01 -0.04 7.69 7.62 1gdkA1 LEU 78 H -0.12 0.65 -0.17 -0.55 8.37 8.19 1gdkA1 LEU 78 HA -0.07 -0.07 0.24 -0.75 4.35 3.70 1gdkA1 LEU 78 HB2 -0.10 0.06 0.04 -0.04 1.64 1.60 1gdkA1 LEU 78 HB3 -0.07 0.02 -0.20 -0.04 1.64 1.36 1gdkA1 LEU 78 HG -0.09 0.06 -0.14 -0.04 1.64 1.43 1gdkA1 LEU 78 HD13 -0.07 -0.04 -0.17 -0.04 0.93 0.61 1gdkA1 LEU 78 HD23 -0.06 -0.03 -0.27 -0.04 0.89 0.49 1gdkA1 GLU 79 H -0.10 0.33 -0.32 -0.55 8.60 7.96 1gdkA1 GLU 79 HA -0.06 0.31 0.55 -0.75 4.29 4.34 1gdkA1 GLU 79 HB2 -0.08 -0.07 0.03 -0.04 2.09 1.94 1gdkA1 GLU 79 HB3 -0.08 0.04 0.15 -0.04 1.99 2.06 1gdkA1 GLU 79 HG2 -0.04 0.11 -0.15 -0.04 2.34 2.21 1gdkA1 GLU 79 HG3 -0.05 -0.17 -0.27 -0.04 2.34 1.81 1gdkA1 VAL 80 H -0.07 0.43 -0.06 -0.55 8.24 7.99 1gdkA1 VAL 80 HA -0.04 -0.01 0.44 -0.75 4.13 3.76 1gdkA1 VAL 80 HB -0.07 0.07 0.21 -0.04 2.12 2.29 1gdkA1 VAL 80 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.83 1gdkA1 VAL 80 HG23 -0.06 -0.01 0.06 -0.04 0.95 0.91 1gdkA1 THR 81 H -0.06 0.83 0.12 -0.55 8.28 8.62 1gdkA1 THR 81 HA -0.04 0.19 0.82 -0.75 4.39 4.61 1gdkA1 THR 81 HB -0.04 -0.06 -0.02 -0.04 4.32 4.16 1gdkA1 THR 81 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 1gdkA1 GLY 82 H -0.05 0.29 0.09 -0.55 8.43 8.21 1gdkA1 GLY 82 HA2 -0.04 0.23 0.35 -0.51 4.01 4.04 1gdkA1 GLY 82 HA3 -0.03 0.05 0.21 -0.51 4.01 3.73 1gdkA1 VAL 83 H -0.05 0.21 -0.13 -0.55 8.24 7.73 1gdkA1 VAL 83 HA -0.04 0.15 0.63 -0.75 4.13 4.12 1gdkA1 VAL 83 HB -0.04 -0.02 0.03 -0.04 2.12 2.04 1gdkA1 VAL 83 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 1gdkA1 VAL 83 HG23 -0.04 -0.02 -0.35 -0.04 0.95 0.50 1gdkA1 VAL 84 H -0.05 0.21 0.10 -0.55 8.24 7.95 1gdkA1 VAL 84 HA -0.07 0.16 0.83 -0.75 4.13 4.29 1gdkA1 VAL 84 HB -0.06 0.04 -0.00 -0.04 2.12 2.06 1gdkA1 VAL 84 HG13 -0.07 -0.01 -0.28 -0.04 0.97 0.57 1gdkA1 VAL 84 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 1gdkA1 VAL 85 H -0.06 0.13 0.08 -0.55 8.24 7.84 1gdkA1 VAL 85 HA -0.04 0.15 0.19 -0.75 4.13 3.68 1gdkA1 VAL 85 HB -0.04 -0.04 -0.07 -0.04 2.12 1.92 1gdkA1 VAL 85 HG13 -0.03 -0.01 -0.33 -0.04 0.97 0.56 1gdkA1 VAL 85 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 1gdkA1 THR 86 H -0.03 0.20 0.13 -0.55 8.28 8.03 1gdkA1 THR 86 HA -0.03 0.08 0.72 -0.75 4.39 4.40 1gdkA1 THR 86 HB -0.02 0.02 0.15 -0.04 4.32 4.43 1gdkA1 THR 86 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 1gdkA1 ASP 87 H -0.02 0.15 0.20 -0.55 8.40 8.18 1gdkA1 ASP 87 HA -0.01 0.24 0.74 -0.75 4.63 4.85 1gdkA1 ASP 87 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.71 1gdkA1 ASP 87 HB3 -0.02 0.11 -0.02 -0.04 2.70 2.73 1gdkA1 ALA 88 H -0.01 0.22 0.15 -0.55 8.40 8.21 1gdkA1 ALA 88 HA 0.00 0.12 0.30 -0.75 4.34 4.01 1gdkA1 ALA 88 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1gdkA1 THR 89 H 0.00 0.14 -0.00 -0.55 8.28 7.87 1gdkA1 THR 89 HA 0.01 0.09 0.46 -0.75 4.39 4.19 1gdkA1 THR 89 HB -0.00 -0.04 -0.05 -0.04 4.32 4.19 1gdkA1 THR 89 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1gdkA1 LEU 90 H 0.00 0.21 -0.22 -0.55 8.37 7.82 1gdkA1 LEU 90 HA 0.03 0.12 0.73 -0.75 4.35 4.47 1gdkA1 LEU 90 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 1gdkA1 LEU 90 HB3 -0.01 0.03 0.06 -0.04 1.64 1.67 1gdkA1 LEU 90 HG -0.02 -0.11 0.07 -0.04 1.64 1.54 1gdkA1 LEU 90 HD13 -0.04 0.03 0.04 -0.04 0.93 0.92 1gdkA1 LEU 90 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1gdkA1 LYS 91 H 0.01 0.48 -0.10 -0.55 8.42 8.25 1gdkA1 LYS 91 HA 0.01 0.06 0.41 -0.75 4.32 4.05 1gdkA1 LYS 91 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1gdkA1 LYS 91 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1gdkA1 LYS 91 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1gdkA1 LYS 91 HG3 -0.00 0.16 -0.08 -0.04 1.46 1.50 1gdkA1 LYS 91 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1gdkA1 LYS 91 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.61 1gdkA1 LYS 91 HE2 -0.00 -0.16 -0.39 -0.04 2.99 2.40 1gdkA1 LYS 91 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1gdkA1 ASN 92 H 0.02 0.50 0.04 -0.55 8.53 8.54 1gdkA1 ASN 92 HA 0.02 0.06 0.50 -0.75 4.76 4.59 1gdkA1 ASN 92 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 1gdkA1 ASN 92 HB3 0.02 0.11 0.18 -0.04 2.79 3.06 1gdkA1 ASN 92 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1gdkA1 ASN 92 HD22 0.01 -0.04 0.01 -0.04 7.74 7.69 1gdkA1 LEU 93 H 0.05 0.31 -0.43 -0.55 8.37 7.75 1gdkA1 LEU 93 HA 0.08 0.00 0.16 -0.75 4.35 3.84 1gdkA1 LEU 93 HB2 0.09 0.14 0.18 -0.04 1.64 2.02 1gdkA1 LEU 93 HB3 0.22 -0.04 0.05 -0.04 1.64 1.83 1gdkA1 LEU 93 HG 0.06 0.39 0.19 -0.04 1.64 2.23 1gdkA1 LEU 93 HD13 0.08 -0.03 -0.00 -0.04 0.93 0.94 1gdkA1 LEU 93 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.90 1gdkA1 GLY 94 H 0.07 0.24 -0.54 -0.55 8.43 7.65 1gdkA1 GLY 94 HA2 0.14 0.04 0.40 -0.51 4.01 4.07 1gdkA1 GLY 94 HA3 0.06 0.01 0.24 -0.51 4.01 3.81 1gdkA1 SER 95 H 0.04 0.48 0.00 -0.55 8.46 8.44 1gdkA1 SER 95 HA 0.03 0.07 0.50 -0.75 4.49 4.34 1gdkA1 SER 95 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 1gdkA1 SER 95 HB3 0.02 0.03 0.16 -0.04 3.93 4.09 1gdkA1 VAL 96 H 0.02 0.67 -0.10 -0.55 8.24 8.28 1gdkA1 VAL 96 HA -0.03 0.01 0.15 -0.75 4.13 3.50 1gdkA1 VAL 96 HB -0.08 -0.04 0.02 -0.04 2.12 1.98 1gdkA1 VAL 96 HG13 -0.01 0.08 -0.09 -0.04 0.97 0.91 1gdkA1 VAL 96 HG23 -0.23 0.04 -0.18 -0.04 0.95 0.53 1gdkA1 HIS 97 H 0.11 0.45 -0.20 -0.55 8.41 8.22 1gdkA1 HIS 97 HA -0.01 0.03 0.57 -0.75 4.63 4.47 1gdkA1 HIS 97 HB2 0.09 0.05 0.11 -0.04 3.26 3.48 1gdkA1 HIS 97 HB3 0.05 -0.06 -0.00 -0.04 3.20 3.15 1gdkA1 HIS 97 HD2 -0.07 -0.02 -0.02 -0.04 6.97 6.81 1gdkA1 HIS 97 HE1 0.06 -0.06 -0.01 -0.04 7.75 7.70 1gdkA1 VAL 98 H 0.08 0.57 -0.16 -0.55 8.24 8.18 1gdkA1 VAL 98 HA 0.07 0.07 0.38 -0.75 4.13 3.90 1gdkA1 VAL 98 HB 0.04 0.10 0.17 -0.04 2.12 2.39 1gdkA1 VAL 98 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1gdkA1 VAL 98 HG23 0.06 0.03 0.01 -0.04 0.95 1.01 1gdkA1 SER 99 H 0.00 0.51 -0.19 -0.55 8.46 8.24 1gdkA1 SER 99 HA -0.01 0.01 0.37 -0.75 4.49 4.11 1gdkA1 SER 99 HB2 -0.03 0.17 0.17 -0.04 3.95 4.21 1gdkA1 SER 99 HB3 -0.03 -0.06 -0.04 -0.04 3.93 3.76 1gdkA1 LYS 100 H -0.06 0.42 -0.15 -0.55 8.42 8.08 1gdkA1 LYS 100 HA -0.08 0.07 0.58 -0.75 4.32 4.14 1gdkA1 LYS 100 HB2 -0.14 0.00 0.08 -0.04 1.87 1.78 1gdkA1 LYS 100 HB3 -0.18 0.02 0.21 -0.04 1.79 1.80 1gdkA1 LYS 100 HG2 -0.13 0.18 0.08 -0.04 1.46 1.55 1gdkA1 LYS 100 HG3 -0.18 -0.09 0.03 -0.04 1.46 1.18 1gdkA1 LYS 100 HD2 -0.09 -0.10 0.03 -0.04 1.69 1.49 1gdkA1 LYS 100 HD3 -0.12 0.06 0.08 -0.04 1.68 1.66 1gdkA1 LYS 100 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1gdkA1 LYS 100 HE3 -0.06 0.02 -0.18 -0.04 2.99 2.73 1gdkA1 GLY 101 H -0.01 0.43 -0.63 -0.55 8.43 7.67 1gdkA1 GLY 101 HA2 0.01 0.05 0.23 -0.51 4.01 3.80 1gdkA1 GLY 101 HA3 -0.02 0.02 0.39 -0.51 4.01 3.88 1gdkA1 VAL 102 H 0.02 0.53 -0.01 -0.55 8.24 8.23 1gdkA1 VAL 102 HA -0.04 -0.02 0.46 -0.75 4.13 3.79 1gdkA1 VAL 102 HB 0.15 0.03 -0.04 -0.04 2.12 2.23 1gdkA1 VAL 102 HG13 -0.06 -0.04 -0.17 -0.04 0.97 0.66 1gdkA1 VAL 102 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1gdkA1 ALA 103 H 0.62 0.12 0.21 -0.55 8.40 8.81 1gdkA1 ALA 103 HA 0.17 0.23 0.75 -0.75 4.34 4.75 1gdkA1 ALA 103 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 1gdkA1 ASP 104 H 0.14 0.23 0.16 -0.55 8.40 8.38 1gdkA1 ASP 104 HA 0.31 0.09 0.35 -0.75 4.63 4.63 1gdkA1 ASP 104 HB2 0.06 -0.01 0.17 -0.04 2.71 2.88 1gdkA1 ASP 104 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 1gdkA1 ALA 105 H 0.06 0.10 -0.15 -0.55 8.40 7.86 1gdkA1 ALA 105 HA 0.06 0.10 0.29 -0.75 4.34 4.05 1gdkA1 ALA 105 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1gdkA1 HIS 106 H 0.13 0.38 -0.46 -0.55 8.41 7.92 1gdkA1 HIS 106 HA 0.03 0.11 0.53 -0.75 4.63 4.54 1gdkA1 HIS 106 HB2 -0.08 0.26 0.17 -0.04 3.26 3.57 1gdkA1 HIS 106 HB3 -0.10 -0.03 0.05 -0.04 3.20 3.06 1gdkA1 HIS 106 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1gdkA1 HIS 106 HE1 0.00 0.17 0.07 -0.04 7.75 7.95 1gdkA1 PHE 107 H 0.42 0.46 -0.10 -0.55 8.34 8.56 1gdkA1 PHE 107 HA 0.18 -0.02 0.09 -0.75 4.62 4.11 1gdkA1 PHE 107 HB2 0.10 0.23 0.15 -0.04 3.15 3.59 1gdkA1 PHE 107 HB3 0.21 -0.07 -0.07 -0.04 3.06 3.09 1gdkA1 PHE 107 HD2 0.02 0.08 0.07 -0.04 7.28 7.41 1gdkA1 PHE 107 HE2 -0.09 -0.02 -0.16 -0.04 7.38 7.06 1gdkA1 PHE 107 HZ -0.17 0.00 -0.12 -0.04 7.32 6.99 1gdkA1 PRO 108 HA 0.07 0.02 0.53 -0.51 4.44 4.56 1gdkA1 PRO 108 HB2 0.05 0.11 -0.18 -0.04 2.28 2.22 1gdkA1 PRO 108 HB3 0.05 0.01 -0.03 -0.04 2.02 2.00 1gdkA1 PRO 108 HG2 0.07 0.07 -0.01 -0.04 2.03 2.13 1gdkA1 PRO 108 HG3 0.11 0.01 0.02 -0.04 2.03 2.12 1gdkA1 PRO 108 HD2 0.14 0.32 -0.60 -0.04 3.68 3.49 1gdkA1 PRO 108 HD3 0.26 0.22 0.08 -0.04 3.65 4.16 1gdkA1 VAL 109 H 0.07 0.47 -0.20 -0.55 8.24 8.03 1gdkA1 VAL 109 HA 0.01 0.05 0.64 -0.75 4.13 4.07 1gdkA1 VAL 109 HB 0.08 0.29 0.21 -0.04 2.12 2.67 1gdkA1 VAL 109 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1gdkA1 VAL 109 HG23 0.06 0.01 0.06 -0.04 0.95 1.03 1gdkA1 VAL 110 H 0.05 0.32 -0.12 -0.55 8.24 7.94 1gdkA1 VAL 110 HA 0.04 0.07 0.50 -0.75 4.13 3.99 1gdkA1 VAL 110 HB 0.14 0.09 0.08 -0.04 2.12 2.39 1gdkA1 VAL 110 HG13 0.25 -0.01 -0.06 -0.04 0.97 1.12 1gdkA1 VAL 110 HG23 0.07 0.02 -0.05 -0.04 0.95 0.95 1gdkA1 LYS 111 H -0.15 0.43 -0.06 -0.55 8.42 8.07 1gdkA1 LYS 111 HA -0.89 0.02 0.54 -0.75 4.32 3.23 1gdkA1 LYS 111 HB2 -1.05 0.04 0.11 -0.04 1.87 0.93 1gdkA1 LYS 111 HB3 -0.23 0.10 0.23 -0.04 1.79 1.86 1gdkA1 LYS 111 HG2 -0.16 0.02 -0.26 -0.04 1.46 1.01 1gdkA1 LYS 111 HG3 -0.38 -0.06 -0.02 -0.04 1.46 0.96 1gdkA1 LYS 111 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1gdkA1 LYS 111 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1gdkA1 LYS 111 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1gdkA1 LYS 111 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1gdkA1 GLU 112 H -0.10 0.54 -0.24 -0.55 8.60 8.25 1gdkA1 GLU 112 HA -0.07 0.00 0.41 -0.75 4.29 3.87 1gdkA1 GLU 112 HB2 -0.04 0.17 0.15 -0.04 2.09 2.34 1gdkA1 GLU 112 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.95 1gdkA1 GLU 112 HG2 -0.04 0.05 0.08 -0.04 2.34 2.38 1gdkA1 GLU 112 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1gdkA1 ALA 113 H -0.04 0.27 -0.48 -0.55 8.40 7.61 1gdkA1 ALA 113 HA -0.00 0.05 0.24 -0.75 4.34 3.86 1gdkA1 ALA 113 HB3 -0.06 0.08 -0.01 -0.04 1.41 1.38 1gdkA1 ILE 114 H -0.02 0.46 -0.12 -0.55 8.25 8.02 1gdkA1 ILE 114 HA -0.26 0.03 0.47 -0.75 4.18 3.67 1gdkA1 ILE 114 HB -0.30 0.15 0.21 -0.04 1.89 1.91 1gdkA1 ILE 114 HG12 -1.54 -0.05 0.02 -0.04 1.49 -0.12 1gdkA1 ILE 114 HG13 -0.31 0.15 0.06 -0.04 1.21 1.07 1gdkA1 ILE 114 HG23 -0.44 -0.02 -0.07 -0.04 0.93 0.35 1gdkA1 ILE 114 HD13 -0.28 -0.02 -0.07 -0.04 0.88 0.47 1gdkA1 LEU 115 H -0.12 0.60 -0.17 -0.55 8.37 8.13 1gdkA1 LEU 115 HA -0.09 -0.03 0.20 -0.75 4.35 3.69 1gdkA1 LEU 115 HB2 -0.04 0.12 0.13 -0.04 1.64 1.81 1gdkA1 LEU 115 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.54 1gdkA1 LEU 115 HG -0.06 0.18 0.01 -0.04 1.64 1.72 1gdkA1 LEU 115 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1gdkA1 LEU 115 HD23 0.12 -0.04 -0.05 -0.04 0.89 0.88 1gdkA1 LYS 116 H -0.05 0.65 -0.10 -0.55 8.42 8.37 1gdkA1 LYS 116 HA -0.12 0.01 0.55 -0.75 4.32 4.01 1gdkA1 LYS 116 HB2 -0.03 0.08 -0.03 -0.04 1.87 1.85 1gdkA1 LYS 116 HB3 -0.07 -0.06 -0.01 -0.04 1.79 1.61 1gdkA1 LYS 116 HG2 -0.08 -0.10 0.02 -0.04 1.46 1.26 1gdkA1 LYS 116 HG3 -0.05 0.45 0.12 -0.04 1.46 1.93 1gdkA1 LYS 116 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.55 1gdkA1 LYS 116 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.50 1gdkA1 LYS 116 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1gdkA1 LYS 116 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.86 1gdkA1 THR 117 H 0.03 0.62 -0.24 -0.55 8.28 8.15 1gdkA1 THR 117 HA 0.05 0.01 0.58 -0.75 4.39 4.28 1gdkA1 THR 117 HB 0.23 0.04 0.20 -0.04 4.32 4.76 1gdkA1 THR 117 HG23 0.18 -0.03 -0.04 -0.04 1.22 1.29 1gdkA1 ILE 118 H -0.12 0.59 -0.13 -0.55 8.25 8.04 1gdkA1 ILE 118 HA -0.11 0.03 0.29 -0.75 4.18 3.63 1gdkA1 ILE 118 HB -0.28 0.11 0.11 -0.04 1.89 1.80 1gdkA1 ILE 118 HG12 -0.48 0.15 0.05 -0.04 1.49 1.17 1gdkA1 ILE 118 HG13 -1.88 -0.06 -0.05 -0.04 1.21 -0.82 1gdkA1 ILE 118 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1gdkA1 ILE 118 HD13 -0.32 -0.02 -0.08 -0.04 0.88 0.42 1gdkA1 LYS 119 H -0.08 0.47 -0.16 -0.55 8.42 8.10 1gdkA1 LYS 119 HA -0.20 -0.05 0.28 -0.75 4.32 3.59 1gdkA1 LYS 119 HB2 -0.52 0.06 0.14 -0.04 1.87 1.51 1gdkA1 LYS 119 HB3 -0.31 0.11 0.11 -0.04 1.79 1.66 1gdkA1 LYS 119 HG2 -0.51 0.02 -0.14 -0.04 1.46 0.78 1gdkA1 LYS 119 HG3 -1.66 -0.06 0.03 -0.04 1.46 -0.28 1gdkA1 LYS 119 HD2 -0.48 0.02 -0.03 -0.04 1.69 1.16 1gdkA1 LYS 119 HD3 -0.93 -0.03 -0.04 -0.04 1.68 0.65 1gdkA1 LYS 119 HE2 -0.60 -0.02 -0.04 -0.04 2.99 2.29 1gdkA1 LYS 119 HE3 -1.29 -0.05 -0.03 -0.04 2.99 1.58 1gdkA1 GLU 120 H -0.09 0.43 -0.28 -0.55 8.60 8.11 1gdkA1 GLU 120 HA -0.06 0.02 0.70 -0.75 4.29 4.19 1gdkA1 GLU 120 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 1gdkA1 GLU 120 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.92 1gdkA1 GLU 120 HG2 -0.08 -0.07 0.01 -0.04 2.34 2.16 1gdkA1 GLU 120 HG3 -0.08 0.28 0.12 -0.04 2.34 2.62 1gdkA1 VAL 121 H -0.07 0.56 -0.02 -0.55 8.24 8.16 1gdkA1 VAL 121 HA -0.17 0.02 0.59 -0.75 4.13 3.83 1gdkA1 VAL 121 HB -0.09 0.02 0.06 -0.04 2.12 2.06 1gdkA1 VAL 121 HG13 -0.21 -0.02 -0.30 -0.04 0.97 0.40 1gdkA1 VAL 121 HG23 -0.49 0.05 -0.01 -0.04 0.95 0.47 1gdkA1 VAL 122 H 0.06 0.69 -0.05 -0.55 8.24 8.39 1gdkA1 VAL 122 HA 0.06 0.10 0.73 -0.75 4.13 4.27 1gdkA1 VAL 122 HB 0.15 -0.15 -0.03 -0.04 2.12 2.06 1gdkA1 VAL 122 HG13 0.14 -0.00 -0.02 -0.04 0.97 1.05 1gdkA1 VAL 122 HG23 0.37 0.09 -0.11 -0.04 0.95 1.26 1gdkA1 GLY 123 H 0.04 0.34 -0.28 -0.55 8.43 7.99 1gdkA1 GLY 123 HA2 0.02 0.07 0.36 -0.51 4.01 3.95 1gdkA1 GLY 123 HA3 0.04 0.00 0.35 -0.51 4.01 3.88 1gdkA1 ALA 124 H 0.05 0.14 0.22 -0.55 8.40 8.26 1gdkA1 ALA 124 HA 0.09 0.05 0.23 -0.75 4.34 3.96 1gdkA1 ALA 124 HB3 0.05 -0.00 0.13 -0.04 1.41 1.55 1gdkA1 LYS 125 H 0.11 0.56 -0.44 -0.55 8.42 8.10 1gdkA1 LYS 125 HA 0.07 0.12 0.45 -0.75 4.32 4.22 1gdkA1 LYS 125 HB2 0.08 0.06 0.11 -0.04 1.87 2.07 1gdkA1 LYS 125 HB3 0.05 -0.07 0.12 -0.04 1.79 1.85 1gdkA1 LYS 125 HG2 0.05 -0.02 -0.10 -0.04 1.46 1.35 1gdkA1 LYS 125 HG3 0.05 0.07 0.02 -0.04 1.46 1.56 1gdkA1 LYS 125 HD2 0.04 -0.04 0.00 -0.04 1.69 1.64 1gdkA1 LYS 125 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1gdkA1 LYS 125 HE2 0.06 -0.02 0.02 -0.04 2.99 3.00 1gdkA1 LYS 125 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.95 1gdkA1 TRP 126 H 0.29 0.38 -0.47 -0.55 7.97 7.63 1gdkA1 TRP 126 HA 0.05 -0.12 0.15 -0.75 4.62 3.94 1gdkA1 TRP 126 HB2 0.01 0.17 0.05 -0.04 3.23 3.42 1gdkA1 TRP 126 HB3 0.02 0.01 0.06 -0.04 3.23 3.28 1gdkA1 TRP 126 HD1 0.01 0.00 -0.15 -0.04 7.22 7.04 1gdkA1 TRP 126 HE1 -0.00 0.00 -0.05 -0.04 10.20 10.11 1gdkA1 TRP 126 HE3 0.02 0.04 -0.31 -0.04 7.59 7.30 1gdkA1 TRP 126 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 1gdkA1 TRP 126 HZ3 0.02 -0.03 -0.18 -0.04 7.13 6.89 1gdkA1 TRP 126 HH2 0.02 -0.03 -0.09 -0.04 7.19 7.05 1gdkA1 SER 127 H -1.03 0.12 0.24 -0.55 8.46 7.25 1gdkA1 SER 127 HA -0.20 0.29 0.83 -0.75 4.49 4.65 1gdkA1 SER 127 HB2 -0.18 -0.15 0.17 -0.04 3.95 3.75 1gdkA1 SER 127 HB3 -0.13 0.27 -0.01 -0.04 3.93 4.02 1gdkA1 GLU 128 H -0.23 0.26 0.19 -0.55 8.60 8.27 1gdkA1 GLU 128 HA -0.43 0.15 0.35 -0.75 4.29 3.61 1gdkA1 GLU 128 HB2 -0.07 0.03 0.16 -0.04 2.09 2.17 1gdkA1 GLU 128 HB3 -0.03 0.04 0.13 -0.04 1.99 2.09 1gdkA1 GLU 128 HG2 0.12 0.05 0.01 -0.04 2.34 2.48 1gdkA1 GLU 128 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 1gdkA1 GLU 129 H -0.22 0.10 -0.12 -0.55 8.60 7.81 1gdkA1 GLU 129 HA -0.08 0.13 0.18 -0.75 4.29 3.76 1gdkA1 GLU 129 HB2 -0.08 0.05 0.06 -0.04 2.09 2.07 1gdkA1 GLU 129 HB3 -0.11 0.03 -0.06 -0.04 1.99 1.81 1gdkA1 GLU 129 HG2 -0.05 0.04 -0.13 -0.04 2.34 2.16 1gdkA1 GLU 129 HG3 -0.06 -0.04 -0.12 -0.04 2.34 2.08 1gdkA1 LEU 130 H -0.31 0.10 -0.29 -0.55 8.37 7.32 1gdkA1 LEU 130 HA 0.01 0.10 0.53 -0.75 4.35 4.23 1gdkA1 LEU 130 HB2 -0.15 0.02 0.06 -0.04 1.64 1.53 1gdkA1 LEU 130 HB3 -0.54 0.06 0.14 -0.04 1.64 1.26 1gdkA1 LEU 130 HG 0.30 -0.01 -0.12 -0.04 1.64 1.77 1gdkA1 LEU 130 HD13 0.20 -0.01 -0.08 -0.04 0.93 0.99 1gdkA1 LEU 130 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.76 1gdkA1 ASN 131 H -0.41 0.28 -0.19 -0.55 8.53 7.67 1gdkA1 ASN 131 HA 0.25 0.07 0.25 -0.75 4.76 4.57 1gdkA1 ASN 131 HB2 0.28 0.05 0.09 -0.04 2.88 3.26 1gdkA1 ASN 131 HB3 -0.02 0.09 0.15 -0.04 2.79 2.97 1gdkA1 ASN 131 HD21 0.18 0.01 -0.05 -0.04 7.03 7.12 1gdkA1 ASN 131 HD22 0.17 0.02 -0.07 -0.04 7.74 7.82 1gdkA1 SER 132 H -0.03 0.39 -0.19 -0.55 8.46 8.09 1gdkA1 SER 132 HA 0.06 0.06 0.34 -0.75 4.49 4.20 1gdkA1 SER 132 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 1gdkA1 SER 132 HB3 -0.00 0.13 0.12 -0.04 3.93 4.14 1gdkA1 ALA 133 H 0.02 0.47 -0.24 -0.55 8.40 8.10 1gdkA1 ALA 133 HA -0.03 -0.04 0.33 -0.75 4.34 3.84 1gdkA1 ALA 133 HB3 -0.09 0.02 0.14 -0.04 1.41 1.45 1gdkA1 TRP 134 H 0.23 0.53 -0.11 -0.55 7.97 8.07 1gdkA1 TRP 134 HA 0.05 0.01 0.34 -0.75 4.62 4.27 1gdkA1 TRP 134 HB2 0.06 0.12 0.08 -0.04 3.23 3.45 1gdkA1 TRP 134 HB3 0.05 -0.02 -0.06 -0.04 3.23 3.15 1gdkA1 TRP 134 HD1 0.05 0.17 -0.05 -0.04 7.22 7.35 1gdkA1 TRP 134 HE1 0.12 -0.01 -0.02 -0.04 10.20 10.25 1gdkA1 TRP 134 HE3 0.04 -0.05 -0.04 -0.04 7.59 7.50 1gdkA1 TRP 134 HZ2 0.26 0.01 -0.13 -0.04 7.44 7.53 1gdkA1 TRP 134 HZ3 0.04 0.00 -0.02 -0.04 7.13 7.11 1gdkA1 TRP 134 HH2 0.39 0.02 -0.03 -0.04 7.19 7.52 1gdkA1 THR 135 H 0.21 0.51 -0.16 -0.55 8.28 8.29 1gdkA1 THR 135 HA 0.15 0.02 0.44 -0.75 4.39 4.25 1gdkA1 THR 135 HB 0.09 0.05 0.15 -0.04 4.32 4.57 1gdkA1 THR 135 HG23 0.07 -0.02 -0.06 -0.04 1.22 1.17 1gdkA1 ILE 136 H 0.07 0.57 -0.20 -0.55 8.25 8.14 1gdkA1 ILE 136 HA 0.04 0.01 0.40 -0.75 4.18 3.88 1gdkA1 ILE 136 HB -0.00 0.18 0.20 -0.04 1.89 2.23 1gdkA1 ILE 136 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 1gdkA1 ILE 136 HG13 0.03 -0.02 0.06 -0.04 1.21 1.24 1gdkA1 ILE 136 HG23 -0.02 -0.05 -0.10 -0.04 0.93 0.72 1gdkA1 ILE 136 HD13 -0.00 -0.06 -0.02 -0.04 0.88 0.76 1gdkA1 ALA 137 H 0.02 0.67 -0.01 -0.55 8.40 8.54 1gdkA1 ALA 137 HA -0.06 -0.00 0.32 -0.75 4.34 3.85 1gdkA1 ALA 137 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 1gdkA1 TYR 138 H 0.24 0.61 -0.23 -0.55 8.29 8.36 1gdkA1 TYR 138 HA 0.04 -0.01 0.41 -0.75 4.56 4.25 1gdkA1 TYR 138 HB2 0.12 0.04 0.11 -0.04 3.06 3.29 1gdkA1 TYR 138 HB3 0.08 0.11 0.17 -0.04 2.98 3.31 1gdkA1 TYR 138 HD2 0.04 0.04 -0.17 -0.04 7.15 7.02 1gdkA1 TYR 138 HE2 0.09 0.00 -0.14 -0.04 6.85 6.76 1gdkA1 ASP 139 H 0.20 0.68 -0.01 -0.55 8.40 8.73 1gdkA1 ASP 139 HA 0.11 -0.02 0.30 -0.75 4.63 4.26 1gdkA1 ASP 139 HB2 0.07 0.11 0.17 -0.04 2.71 3.03 1gdkA1 ASP 139 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 1gdkA1 GLU 140 H -0.02 0.44 -0.33 -0.55 8.60 8.15 1gdkA1 GLU 140 HA -0.06 0.07 0.24 -0.75 4.29 3.79 1gdkA1 GLU 140 HB2 -0.05 0.10 0.06 -0.04 2.09 2.15 1gdkA1 GLU 140 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.79 1gdkA1 GLU 140 HG2 -0.02 0.15 0.04 -0.04 2.34 2.47 1gdkA1 GLU 140 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.20 1gdkA1 LEU 141 H -0.11 0.46 -0.04 -0.55 8.37 8.14 1gdkA1 LEU 141 HA -0.10 0.01 0.53 -0.75 4.35 4.04 1gdkA1 LEU 141 HB2 -0.10 -0.03 0.12 -0.04 1.64 1.59 1gdkA1 LEU 141 HB3 -0.16 0.23 0.22 -0.04 1.64 1.89 1gdkA1 LEU 141 HG -0.12 -0.04 -0.17 -0.04 1.64 1.26 1gdkA1 LEU 141 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 1gdkA1 LEU 141 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.64 1gdkA1 ALA 142 H -0.27 0.77 -0.02 -0.55 8.40 8.34 1gdkA1 ALA 142 HA -0.26 -0.03 0.45 -0.75 4.34 3.75 1gdkA1 ALA 142 HB3 -0.39 0.02 0.02 -0.04 1.41 1.02 1gdkA1 ILE 143 H -0.14 0.38 -0.31 -0.55 8.25 7.63 1gdkA1 ILE 143 HA -0.17 0.03 0.57 -0.75 4.18 3.86 1gdkA1 ILE 143 HB -0.08 0.12 0.16 -0.04 1.89 2.05 1gdkA1 ILE 143 HG12 -0.08 -0.05 0.04 -0.04 1.49 1.35 1gdkA1 ILE 143 HG13 -0.09 0.09 0.05 -0.04 1.21 1.23 1gdkA1 ILE 143 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1gdkA1 ILE 143 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 1gdkA1 VAL 144 H -0.11 0.34 -0.26 -0.55 8.24 7.66 1gdkA1 VAL 144 HA -0.07 0.04 0.33 -0.75 4.13 3.68 1gdkA1 VAL 144 HB -0.08 0.13 0.17 -0.04 2.12 2.30 1gdkA1 VAL 144 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 1gdkA1 VAL 144 HG23 -0.07 0.09 0.04 -0.04 0.95 0.97 1gdkA1 ILE 145 H -0.12 0.51 -0.04 -0.55 8.25 8.05 1gdkA1 ILE 145 HA -0.02 0.02 0.37 -0.75 4.18 3.79 1gdkA1 ILE 145 HB -0.09 0.04 0.15 -0.04 1.89 1.96 1gdkA1 ILE 145 HG12 0.01 -0.01 0.03 -0.04 1.49 1.47 1gdkA1 ILE 145 HG13 -0.05 0.13 0.05 -0.04 1.21 1.30 1gdkA1 ILE 145 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1gdkA1 ILE 145 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1gdkA1 LYS 146 H -0.30 0.67 -0.09 -0.55 8.42 8.15 1gdkA1 LYS 146 HA -0.16 -0.06 0.24 -0.75 4.32 3.59 1gdkA1 LYS 146 HB2 -0.28 0.25 0.18 -0.04 1.87 1.97 1gdkA1 LYS 146 HB3 -0.17 -0.04 -0.02 -0.04 1.79 1.51 1gdkA1 LYS 146 HG2 -0.30 -0.10 0.05 -0.04 1.46 1.08 1gdkA1 LYS 146 HG3 -0.81 -0.08 0.03 -0.04 1.46 0.56 1gdkA1 LYS 146 HD2 -0.82 -0.05 0.02 -0.04 1.69 0.80 1gdkA1 LYS 146 HD3 -0.91 0.15 -0.02 -0.04 1.68 0.86 1gdkA1 LYS 146 HE2 -0.25 -0.03 -0.18 -0.04 2.99 2.48 1gdkA1 LYS 146 HE3 -0.22 0.04 -0.02 -0.04 2.99 2.75 1gdkA1 LYS 147 H -0.09 0.31 -0.74 -0.55 8.42 7.35 1gdkA1 LYS 147 HA -0.04 0.01 0.57 -0.75 4.32 4.11 1gdkA1 LYS 147 HB2 -0.06 0.13 0.10 -0.04 1.87 2.00 1gdkA1 LYS 147 HB3 -0.05 0.20 0.18 -0.04 1.79 2.09 1gdkA1 LYS 147 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1gdkA1 LYS 147 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1gdkA1 LYS 147 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1gdkA1 LYS 147 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1gdkA1 LYS 147 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1gdkA1 LYS 147 HE3 -0.04 0.08 0.05 -0.04 2.99 3.04 1gdkA1 GLU 148 H -0.03 0.49 0.13 -0.55 8.60 8.65 1gdkA1 GLU 148 HA -0.00 0.02 0.44 -0.75 4.29 4.00 1gdkA1 GLU 148 HB2 0.02 0.04 0.28 -0.04 2.09 2.39 1gdkA1 GLU 148 HB3 0.02 -0.06 0.21 -0.04 1.99 2.12 1gdkA1 GLU 148 HG2 -0.02 0.25 0.03 -0.04 2.34 2.55 1gdkA1 GLU 148 HG3 -0.00 -0.13 -0.19 -0.04 2.34 1.97 1gdkA1 MET 149 H 0.02 0.55 -0.04 -0.55 8.47 8.46 1gdkA1 MET 149 HA 0.06 0.04 0.05 -0.75 4.52 3.91 1gdkA1 MET 149 HB2 0.03 0.11 -0.03 -0.04 2.15 2.22 1gdkA1 MET 149 HB3 0.07 -0.01 -0.11 -0.04 2.03 1.95 1gdkA1 MET 149 HG2 0.15 0.14 0.06 -0.04 2.63 2.93 1gdkA1 MET 149 HG3 0.10 -0.03 0.00 -0.04 2.56 2.59 1gdkA1 MET 149 HE3 0.18 0.00 -0.16 -0.04 2.10 2.08 1gdkA1 ASP 150 H 0.00 0.41 -0.28 -0.55 8.40 7.99 1gdkA1 ASP 150 HA 0.02 -0.06 0.56 -0.75 4.63 4.40 1gdkA1 ASP 150 HB2 -0.01 0.09 0.15 -0.04 2.71 2.91 1gdkA1 ASP 150 HB3 0.00 -0.05 0.19 -0.04 2.70 2.80 1gdkA1 ASP 151 H 0.01 0.90 -0.21 -0.55 8.40 8.55 1gdkA1 ASP 151 HA 0.00 0.08 0.67 -0.75 4.63 4.63 1gdkA1 ASP 151 HB2 0.00 0.10 0.20 -0.04 2.71 2.97 1gdkA1 ASP 151 HB3 0.00 -0.11 0.11 -0.04 2.70 2.66 1gdkA1 ALA 152 H 0.02 0.40 -0.17 -0.55 8.40 8.10 1gdkA1 ALA 152 HA 0.01 0.09 0.70 -0.75 4.34 4.39 1gdkA1 ALA 152 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 1gdkA1 ALA 153 H 0.02 0.15 -0.34 -0.55 8.40 7.67 1gdkA1 ALA 153 HA 0.01 0.05 0.09 -0.75 4.34 3.74 1gdkA1 ALA 153 HB3 0.02 0.07 0.03 -0.04 1.41 1.49