============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 7 0.840 61.803 96.254 66.150 -99.200 -91.000 TRP 16 1.040 64.104 94.313 50.175 -99.200 -91.000 TRP6 16 1.020 64.538 92.164 49.277 -99.200 -91.000 TYR 19 0.840 77.070 94.402 50.463 -99.200 -91.000 HIS 23 0.900 68.421 92.791 57.479 -99.200 -91.000 TYR 25 0.840 62.608 93.970 61.109 -99.200 -91.000 PHE 33 1.000 57.621 80.459 58.305 -99.200 -91.000 TYR 34 0.840 52.341 87.753 51.836 -99.200 -91.000 TYR 36 0.840 62.877 82.897 54.130 -99.200 -91.000 TRP 38 1.040 57.531 90.704 48.113 -99.200 -91.000 TRP6 38 1.020 55.525 91.406 47.087 -99.200 -91.000 HIS 44 0.900 68.324 83.489 44.398 -99.200 -91.000 TYR 52 0.840 58.486 75.852 45.281 -99.200 -91.000 TYR 62 0.840 54.626 72.874 34.214 -99.200 -91.000 TRP 63 1.040 60.130 74.575 31.930 -99.200 -91.000 TRP6 63 1.020 59.804 73.966 34.199 -99.200 -91.000 TYR 67 0.840 64.173 71.114 32.744 -99.200 -91.000 TRP 73 1.040 65.055 60.110 41.242 -99.200 -91.000 TRP6 73 1.020 65.954 57.964 41.704 -99.200 -91.000 TRP 86 1.040 55.776 62.896 53.906 -99.200 -91.000 TRP6 86 1.020 58.104 63.264 53.683 -99.200 -91.000 TYR 87 0.840 49.506 71.331 52.450 -99.200 -91.000 PHE 94 1.000 56.599 74.289 59.639 -99.200 -91.000 PHE 101 1.000 58.699 80.140 51.288 -99.200 -91.000 TYR 108 0.840 58.505 89.783 43.157 -99.200 -91.000 HIS 134 0.900 62.985 72.587 46.161 -99.200 -91.000 HIS 136 0.900 59.748 63.054 49.802 -99.200 -91.000 PHE 141 1.000 62.775 59.938 46.641 -99.200 -91.000 TYR 143 0.840 71.773 67.777 50.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gk1A1 GLN 8 HA 0.00 -0.09 0.21 -0.75 4.36 3.73 1gk1A1 GLN 8 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 1gk1A1 GLN 8 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.92 1gk1A1 GLN 8 HG2 0.00 0.12 -0.10 -0.04 2.40 2.38 1gk1A1 GLN 8 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1gk1A1 GLN 8 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 1gk1A1 GLN 8 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1gk1A1 ALA 9 H 0.00 0.10 0.11 -0.55 8.40 8.07 1gk1A1 ALA 9 HA 0.00 0.21 0.94 -0.75 4.34 4.74 1gk1A1 ALA 9 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 1gk1A1 PRO 10 HA 0.01 0.03 0.42 -0.51 4.44 4.38 1gk1A1 PRO 10 HB2 0.01 0.08 0.05 -0.04 2.28 2.39 1gk1A1 PRO 10 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1gk1A1 PRO 10 HG2 0.01 0.05 -0.02 -0.04 2.03 2.04 1gk1A1 PRO 10 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1gk1A1 PRO 10 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1gk1A1 PRO 10 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1gk1A1 ILE 11 H 0.01 0.04 0.12 -0.55 8.25 7.88 1gk1A1 ILE 11 HA 0.01 0.07 0.40 -0.75 4.18 3.91 1gk1A1 ILE 11 HB 0.02 0.01 0.07 -0.04 1.89 1.95 1gk1A1 ILE 11 HG12 0.02 -0.08 0.04 -0.04 1.49 1.43 1gk1A1 ILE 11 HG13 0.03 0.10 -0.38 -0.04 1.21 0.91 1gk1A1 ILE 11 HG23 0.01 -0.00 0.06 -0.04 0.93 0.96 1gk1A1 ILE 11 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 1gk1A1 ALA 12 H 0.02 0.06 0.13 -0.55 8.40 8.06 1gk1A1 ALA 12 HA 0.02 0.03 0.39 -0.75 4.34 4.03 1gk1A1 ALA 12 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1gk1A1 ALA 13 H 0.03 0.07 0.17 -0.55 8.40 8.13 1gk1A1 ALA 13 HA 0.07 0.05 0.54 -0.75 4.34 4.25 1gk1A1 ALA 13 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1gk1A1 TYR 14 H 0.20 0.08 0.14 -0.55 8.29 8.16 1gk1A1 TYR 14 HA 0.03 0.08 0.47 -0.75 4.56 4.38 1gk1A1 TYR 14 HB2 0.07 0.02 0.07 -0.04 3.06 3.18 1gk1A1 TYR 14 HB3 0.13 -0.02 0.06 -0.04 2.98 3.11 1gk1A1 TYR 14 HD2 0.14 0.01 -0.11 -0.04 7.15 7.15 1gk1A1 TYR 14 HE2 -0.13 -0.03 -0.07 -0.04 6.85 6.58 1gk1A1 LYS 15 H -0.63 0.15 0.07 -0.55 8.42 7.46 1gk1A1 LYS 15 HA -0.14 0.22 0.87 -0.75 4.32 4.51 1gk1A1 LYS 15 HB2 -0.19 -0.04 0.12 -0.04 1.87 1.72 1gk1A1 LYS 15 HB3 -0.17 0.02 0.03 -0.04 1.79 1.64 1gk1A1 LYS 15 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.30 1gk1A1 LYS 15 HG3 -0.06 0.03 0.01 -0.04 1.46 1.39 1gk1A1 LYS 15 HD2 -0.03 0.12 -0.29 -0.04 1.69 1.45 1gk1A1 LYS 15 HD3 -0.05 0.09 -0.28 -0.04 1.68 1.40 1gk1A1 LYS 15 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1gk1A1 LYS 15 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1gk1A1 PRO 16 HA -0.10 -0.02 0.42 -0.51 4.44 4.23 1gk1A1 PRO 16 HB2 0.08 0.05 -0.30 -0.04 2.28 2.06 1gk1A1 PRO 16 HB3 0.20 0.05 -0.10 -0.04 2.02 2.13 1gk1A1 PRO 16 HG2 0.20 0.03 0.05 -0.04 2.03 2.27 1gk1A1 PRO 16 HG3 0.52 0.00 -0.05 -0.04 2.03 2.47 1gk1A1 PRO 16 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1gk1A1 PRO 16 HD3 0.03 0.34 -0.06 -0.04 3.65 3.92 1gk1A1 ARG 17 H -0.02 0.08 0.18 -0.55 8.46 8.15 1gk1A1 ARG 17 HA -0.03 0.22 0.86 -0.75 4.34 4.64 1gk1A1 ARG 17 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.88 1gk1A1 ARG 17 HB3 -0.02 -0.02 0.09 -0.04 1.80 1.81 1gk1A1 ARG 17 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 1gk1A1 ARG 17 HG3 -0.10 0.13 -0.15 -0.04 1.67 1.51 1gk1A1 ARG 17 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 1gk1A1 ARG 17 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1gk1A1 SER 18 H 0.03 0.17 0.07 -0.55 8.46 8.18 1gk1A1 SER 18 HA 0.01 0.12 0.54 -0.75 4.49 4.40 1gk1A1 SER 18 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1gk1A1 SER 18 HB3 0.00 0.10 -0.15 -0.04 3.93 3.84 1gk1A1 ASN 19 H 0.01 0.16 0.12 -0.55 8.53 8.28 1gk1A1 ASN 19 HA 0.07 0.40 0.89 -0.75 4.76 5.37 1gk1A1 ASN 19 HB2 -0.00 0.01 0.18 -0.04 2.88 3.03 1gk1A1 ASN 19 HB3 0.03 0.06 0.05 -0.04 2.79 2.89 1gk1A1 ASN 19 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.95 1gk1A1 ASN 19 HD22 -0.03 0.08 0.04 -0.04 7.74 7.80 1gk1A1 GLU 20 H 0.11 0.53 0.38 -0.55 8.60 9.08 1gk1A1 GLU 20 HA 0.02 0.11 0.66 -0.75 4.29 4.33 1gk1A1 GLU 20 HB2 0.05 0.04 -0.05 -0.04 2.09 2.08 1gk1A1 GLU 20 HB3 0.03 0.08 -0.19 -0.04 1.99 1.87 1gk1A1 GLU 20 HG2 0.05 0.04 -0.22 -0.04 2.34 2.17 1gk1A1 GLU 20 HG3 0.09 -0.02 -0.08 -0.04 2.34 2.28 1gk1A1 ILE 21 H 0.05 0.25 0.15 -0.55 8.25 8.16 1gk1A1 ILE 21 HA -0.03 0.25 0.99 -0.75 4.18 4.64 1gk1A1 ILE 21 HB 0.12 0.02 0.10 -0.04 1.89 2.08 1gk1A1 ILE 21 HG12 -0.07 -0.01 -0.14 -0.04 1.49 1.22 1gk1A1 ILE 21 HG13 -0.04 -0.06 -0.18 -0.04 1.21 0.88 1gk1A1 ILE 21 HG23 -0.82 -0.01 -0.28 -0.04 0.93 -0.22 1gk1A1 ILE 21 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 1gk1A1 LEU 22 H 0.06 0.67 0.22 -0.55 8.37 8.77 1gk1A1 LEU 22 HA 0.16 0.16 0.93 -0.75 4.35 4.84 1gk1A1 LEU 22 HB2 0.17 -0.01 0.19 -0.04 1.64 1.94 1gk1A1 LEU 22 HB3 0.08 0.03 0.01 -0.04 1.64 1.72 1gk1A1 LEU 22 HG 0.10 0.02 -0.13 -0.04 1.64 1.58 1gk1A1 LEU 22 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.74 1gk1A1 LEU 22 HD23 0.04 0.03 -0.17 -0.04 0.89 0.75 1gk1A1 TRP 23 H 0.47 0.21 0.08 -0.55 7.97 8.18 1gk1A1 TRP 23 HA 0.16 0.27 0.77 -0.75 4.62 5.06 1gk1A1 TRP 23 HB2 0.07 -0.00 0.06 -0.04 3.23 3.32 1gk1A1 TRP 23 HB3 0.08 0.03 -0.09 -0.04 3.23 3.21 1gk1A1 TRP 23 HD1 0.09 0.06 -0.05 -0.04 7.22 7.28 1gk1A1 TRP 23 HE1 0.15 0.01 -0.08 -0.04 10.20 10.24 1gk1A1 TRP 23 HE3 0.06 -0.07 -0.48 -0.04 7.59 7.06 1gk1A1 TRP 23 HZ2 0.25 -0.01 -0.07 -0.04 7.44 7.58 1gk1A1 TRP 23 HZ3 0.03 0.18 -0.05 -0.04 7.13 7.25 1gk1A1 TRP 23 HH2 0.03 0.09 0.05 -0.04 7.19 7.32 1gk1A1 ASP 24 H 0.33 0.38 0.23 -0.55 8.40 8.78 1gk1A1 ASP 24 HA 0.15 0.23 0.74 -0.75 4.63 5.00 1gk1A1 ASP 24 HB2 0.16 -0.09 0.19 -0.04 2.71 2.93 1gk1A1 ASP 24 HB3 0.18 0.10 0.06 -0.04 2.70 2.99 1gk1A1 GLY 25 H 0.06 0.16 0.15 -0.55 8.43 8.26 1gk1A1 GLY 25 HA2 -0.06 0.11 0.33 -0.51 4.01 3.89 1gk1A1 GLY 25 HA3 -0.18 0.05 0.35 -0.51 4.01 3.72 1gk1A1 TYR 26 H 0.20 -0.03 -0.45 -0.55 8.29 7.47 1gk1A1 TYR 26 HA 0.06 0.29 0.92 -0.75 4.56 5.08 1gk1A1 TYR 26 HB2 0.08 -0.06 0.01 -0.04 3.06 3.05 1gk1A1 TYR 26 HB3 0.07 0.06 0.13 -0.04 2.98 3.20 1gk1A1 TYR 26 HD2 0.05 -0.01 -0.02 -0.04 7.15 7.14 1gk1A1 TYR 26 HE2 0.03 0.00 -0.03 -0.04 6.85 6.82 1gk1A1 GLY 27 H 0.19 0.51 -0.21 -0.55 8.43 8.37 1gk1A1 GLY 27 HA2 0.33 0.03 0.22 -0.51 4.01 4.08 1gk1A1 GLY 27 HA3 0.19 0.12 0.44 -0.51 4.01 4.25 1gk1A1 VAL 28 H 0.28 -0.08 -0.20 -0.55 8.24 7.69 1gk1A1 VAL 28 HA 0.11 0.25 0.71 -0.75 4.13 4.44 1gk1A1 VAL 28 HB 0.14 -0.17 0.06 -0.04 2.12 2.12 1gk1A1 VAL 28 HG13 -0.23 0.02 -0.17 -0.04 0.97 0.55 1gk1A1 VAL 28 HG23 0.11 0.02 -0.12 -0.04 0.95 0.92 1gk1A1 PRO 29 HA -0.76 0.10 0.59 -0.51 4.44 3.86 1gk1A1 PRO 29 HB2 -0.77 -0.03 -0.12 -0.04 2.28 1.32 1gk1A1 PRO 29 HB3 -2.21 0.05 -0.06 -0.04 2.02 -0.24 1gk1A1 PRO 29 HG2 -0.25 -0.01 0.10 -0.04 2.03 1.83 1gk1A1 PRO 29 HG3 -0.20 0.04 0.02 -0.04 2.03 1.85 1gk1A1 PRO 29 HD2 -0.07 0.07 0.24 -0.04 3.68 3.88 1gk1A1 PRO 29 HD3 0.05 0.35 0.15 -0.04 3.65 4.16 1gk1A1 HIS 30 H -0.24 0.37 0.06 -0.55 8.41 8.05 1gk1A1 HIS 30 HA -0.24 0.12 0.78 -0.75 4.63 4.54 1gk1A1 HIS 30 HB2 0.02 0.07 0.31 -0.04 3.26 3.63 1gk1A1 HIS 30 HB3 -0.05 -0.02 0.07 -0.04 3.20 3.15 1gk1A1 HIS 30 HD2 0.00 0.18 0.05 -0.04 6.97 7.15 1gk1A1 HIS 30 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1gk1A1 ILE 31 H -0.31 0.23 -0.00 -0.55 8.25 7.62 1gk1A1 ILE 31 HA -0.09 0.17 0.82 -0.75 4.18 4.32 1gk1A1 ILE 31 HB -0.22 0.01 0.09 -0.04 1.89 1.73 1gk1A1 ILE 31 HG12 -0.14 0.02 -0.21 -0.04 1.49 1.12 1gk1A1 ILE 31 HG13 -0.28 -0.12 -0.34 -0.04 1.21 0.44 1gk1A1 ILE 31 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 1gk1A1 ILE 31 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 1gk1A1 TYR 32 H 0.16 0.68 0.39 -0.55 8.29 8.97 1gk1A1 TYR 32 HA 0.03 0.16 0.97 -0.75 4.56 4.97 1gk1A1 TYR 32 HB2 0.05 -0.01 0.24 -0.04 3.06 3.30 1gk1A1 TYR 32 HB3 0.11 -0.01 0.03 -0.04 2.98 3.07 1gk1A1 TYR 32 HD2 0.14 0.08 -0.03 -0.04 7.15 7.30 1gk1A1 TYR 32 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 1gk1A1 GLY 33 H 0.07 0.28 0.14 -0.55 8.43 8.38 1gk1A1 GLY 33 HA2 0.08 0.13 0.84 -0.51 4.01 4.55 1gk1A1 GLY 33 HA3 0.07 -0.02 0.17 -0.51 4.01 3.72 1gk1A1 VAL 34 H 0.04 0.11 0.01 -0.55 8.24 7.85 1gk1A1 VAL 34 HA 0.03 0.26 0.39 -0.75 4.13 4.05 1gk1A1 VAL 34 HB 0.01 0.07 0.02 -0.04 2.12 2.17 1gk1A1 VAL 34 HG13 0.01 0.04 -0.36 -0.04 0.97 0.62 1gk1A1 VAL 34 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1gk1A1 ASP 35 H 0.05 0.03 -0.26 -0.55 8.40 7.68 1gk1A1 ASP 35 HA 0.05 0.23 0.46 -0.75 4.63 4.61 1gk1A1 ASP 35 HB2 0.04 -0.06 0.13 -0.04 2.71 2.79 1gk1A1 ASP 35 HB3 0.03 0.22 -0.05 -0.04 2.70 2.86 1gk1A1 ALA 36 H 0.08 0.22 0.12 -0.55 8.40 8.27 1gk1A1 ALA 36 HA 0.19 0.11 0.41 -0.75 4.34 4.29 1gk1A1 ALA 36 HB3 0.14 0.04 0.10 -0.04 1.41 1.65 1gk1A1 PRO 37 HA 0.14 0.09 0.42 -0.51 4.44 4.58 1gk1A1 PRO 37 HB2 0.06 0.02 -0.03 -0.04 2.28 2.29 1gk1A1 PRO 37 HB3 0.06 0.11 0.01 -0.04 2.02 2.16 1gk1A1 PRO 37 HG2 0.02 0.10 0.02 -0.04 2.03 2.13 1gk1A1 PRO 37 HG3 -0.00 0.07 -0.03 -0.04 2.03 2.03 1gk1A1 PRO 37 HD2 0.06 0.06 -0.02 -0.04 3.68 3.74 1gk1A1 PRO 37 HD3 0.05 0.10 0.15 -0.04 3.65 3.92 1gk1A1 SER 38 H 0.11 0.13 -0.41 -0.55 8.46 7.74 1gk1A1 SER 38 HA 0.11 0.11 0.39 -0.75 4.49 4.35 1gk1A1 SER 38 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 1gk1A1 SER 38 HB3 0.06 0.04 0.04 -0.04 3.93 4.03 1gk1A1 ALA 39 H 0.16 0.39 -0.19 -0.55 8.40 8.21 1gk1A1 ALA 39 HA 0.06 0.03 0.33 -0.75 4.34 4.00 1gk1A1 ALA 39 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1gk1A1 PHE 40 H 0.47 0.51 -0.10 -0.55 8.34 8.66 1gk1A1 PHE 40 HA 0.33 0.05 0.45 -0.75 4.62 4.69 1gk1A1 PHE 40 HB2 0.15 0.04 0.17 -0.04 3.15 3.47 1gk1A1 PHE 40 HB3 0.27 0.02 0.03 -0.04 3.06 3.34 1gk1A1 PHE 40 HD2 0.06 0.18 0.01 -0.04 7.28 7.49 1gk1A1 PHE 40 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 1gk1A1 PHE 40 HZ 0.12 0.02 -0.02 -0.04 7.32 7.39 1gk1A1 TYR 41 H 0.41 0.45 -0.31 -0.55 8.29 8.29 1gk1A1 TYR 41 HA 0.20 0.24 0.31 -0.75 4.56 4.55 1gk1A1 TYR 41 HB2 0.14 0.00 0.08 -0.04 3.06 3.25 1gk1A1 TYR 41 HB3 0.12 0.10 0.16 -0.04 2.98 3.32 1gk1A1 TYR 41 HD2 0.09 0.03 -0.12 -0.04 7.15 7.11 1gk1A1 TYR 41 HE2 0.04 0.02 -0.15 -0.04 6.85 6.72 1gk1A1 GLY 42 H 0.28 0.53 -0.17 -0.55 8.43 8.53 1gk1A1 GLY 42 HA2 0.12 0.03 0.36 -0.51 4.01 4.02 1gk1A1 GLY 42 HA3 0.12 0.06 0.24 -0.51 4.01 3.92 1gk1A1 TYR 43 H 0.25 0.47 -0.29 -0.55 8.29 8.17 1gk1A1 TYR 43 HA 0.02 0.01 0.39 -0.75 4.56 4.22 1gk1A1 TYR 43 HB2 -0.04 0.12 0.12 -0.04 3.06 3.23 1gk1A1 TYR 43 HB3 0.27 0.10 0.13 -0.04 2.98 3.44 1gk1A1 TYR 43 HD2 -0.05 -0.03 0.03 -0.04 7.15 7.06 1gk1A1 TYR 43 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 1gk1A1 GLY 44 H 0.08 0.54 -0.16 -0.55 8.43 8.35 1gk1A1 GLY 44 HA2 -0.98 -0.01 0.40 -0.51 4.01 2.90 1gk1A1 GLY 44 HA3 -0.69 0.23 0.38 -0.51 4.01 3.43 1gk1A1 TRP 45 H 0.05 0.50 -0.22 -0.55 7.97 7.75 1gk1A1 TRP 45 HA -0.12 0.10 0.29 -0.75 4.62 4.14 1gk1A1 TRP 45 HB2 -0.25 0.01 0.12 -0.04 3.23 3.07 1gk1A1 TRP 45 HB3 -0.04 0.09 0.17 -0.04 3.23 3.40 1gk1A1 TRP 45 HD1 0.25 0.02 -0.44 -0.04 7.22 7.00 1gk1A1 TRP 45 HE1 0.34 0.00 -0.07 -0.04 10.20 10.43 1gk1A1 TRP 45 HE3 -0.03 0.03 0.00 -0.04 7.59 7.55 1gk1A1 TRP 45 HZ2 0.16 0.01 -0.03 -0.04 7.44 7.54 1gk1A1 TRP 45 HZ3 0.09 0.00 -0.24 -0.04 7.13 6.94 1gk1A1 TRP 45 HH2 0.04 0.03 -0.06 -0.04 7.19 7.16 1gk1A1 ALA 46 H 0.25 0.63 -0.15 -0.55 8.40 8.58 1gk1A1 ALA 46 HA 0.56 0.02 0.40 -0.75 4.34 4.56 1gk1A1 ALA 46 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1gk1A1 GLN 47 H -0.04 0.65 -0.10 -0.55 8.47 8.43 1gk1A1 GLN 47 HA 0.04 0.01 0.40 -0.75 4.36 4.06 1gk1A1 GLN 47 HB2 -0.21 0.10 0.13 -0.04 2.15 2.13 1gk1A1 GLN 47 HB3 -0.09 -0.06 -0.05 -0.04 2.02 1.78 1gk1A1 GLN 47 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.31 1gk1A1 GLN 47 HG3 -0.30 0.13 0.05 -0.04 2.39 2.23 1gk1A1 GLN 47 HE21 -0.30 -0.03 -0.05 -0.04 6.97 6.56 1gk1A1 GLN 47 HE22 -1.54 0.01 -0.05 -0.04 7.69 6.06 1gk1A1 ALA 48 H -0.26 0.60 -0.27 -0.55 8.40 7.92 1gk1A1 ALA 48 HA -0.24 -0.05 0.36 -0.75 4.34 3.64 1gk1A1 ALA 48 HB3 -0.35 0.03 0.11 -0.04 1.41 1.16 1gk1A1 ARG 49 H -0.62 0.48 -0.22 -0.55 8.46 7.55 1gk1A1 ARG 49 HA -1.12 0.03 0.39 -0.75 4.34 2.89 1gk1A1 ARG 49 HB2 -0.97 0.00 0.11 -0.04 1.90 0.99 1gk1A1 ARG 49 HB3 -0.15 0.10 0.15 -0.04 1.80 1.87 1gk1A1 ARG 49 HG2 -0.31 0.02 -0.18 -0.04 1.67 1.16 1gk1A1 ARG 49 HG3 -0.22 -0.03 0.04 -0.04 1.67 1.42 1gk1A1 ARG 49 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 1gk1A1 ARG 49 HD3 -0.76 -0.00 -0.05 -0.04 3.22 2.37 1gk1A1 SER 50 H -0.11 0.45 -0.12 -0.55 8.46 8.13 1gk1A1 SER 50 HA -0.20 0.11 0.66 -0.75 4.49 4.31 1gk1A1 SER 50 HB2 0.12 -0.02 0.12 -0.04 3.95 4.12 1gk1A1 SER 50 HB3 -0.12 -0.04 0.06 -0.04 3.93 3.79 1gk1A1 HIS 51 H -0.06 0.81 0.02 -0.55 8.41 8.63 1gk1A1 HIS 51 HA -0.08 0.14 0.82 -0.75 4.63 4.77 1gk1A1 HIS 51 HB2 -0.07 0.06 0.08 -0.04 3.26 3.29 1gk1A1 HIS 51 HB3 -0.07 -0.15 0.18 -0.04 3.20 3.12 1gk1A1 HIS 51 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1gk1A1 HIS 51 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1gk1A1 GLY 52 H -0.15 0.45 -0.12 -0.55 8.43 8.07 1gk1A1 GLY 52 HA2 -0.15 -0.05 0.42 -0.51 4.01 3.72 1gk1A1 GLY 52 HA3 -0.12 0.23 0.41 -0.51 4.01 4.01 1gk1A1 ASP 53 H -0.08 0.21 -0.05 -0.55 8.40 7.94 1gk1A1 ASP 53 HA -0.07 0.06 0.40 -0.75 4.63 4.27 1gk1A1 ASP 53 HB2 -0.07 0.01 0.11 -0.04 2.71 2.71 1gk1A1 ASP 53 HB3 -0.09 0.01 0.01 -0.04 2.70 2.59 1gk1A1 ASN 54 H -0.05 0.18 -0.14 -0.55 8.53 7.97 1gk1A1 ASN 54 HA -0.11 0.04 0.46 -0.75 4.76 4.39 1gk1A1 ASN 54 HB2 -0.00 0.10 0.09 -0.04 2.88 3.03 1gk1A1 ASN 54 HB3 -0.04 -0.00 0.02 -0.04 2.79 2.73 1gk1A1 ASN 54 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1gk1A1 ASN 54 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 1gk1A1 ILE 55 H -0.11 0.56 -0.15 -0.55 8.25 8.00 1gk1A1 ILE 55 HA -0.25 0.01 0.45 -0.75 4.18 3.63 1gk1A1 ILE 55 HB -0.23 0.15 0.07 -0.04 1.89 1.83 1gk1A1 ILE 55 HG12 -0.16 -0.07 -0.02 -0.04 1.49 1.21 1gk1A1 ILE 55 HG13 -0.09 0.16 0.02 -0.04 1.21 1.26 1gk1A1 ILE 55 HG23 -0.67 -0.02 -0.18 -0.04 0.93 0.02 1gk1A1 ILE 55 HD13 -0.11 -0.00 -0.19 -0.04 0.88 0.54 1gk1A1 LEU 56 H -0.15 0.61 -0.10 -0.55 8.37 8.18 1gk1A1 LEU 56 HA -0.09 -0.01 0.37 -0.75 4.35 3.86 1gk1A1 LEU 56 HB2 -0.07 0.17 0.18 -0.04 1.64 1.89 1gk1A1 LEU 56 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 1gk1A1 LEU 56 HG 0.00 0.00 -0.04 -0.04 1.64 1.56 1gk1A1 LEU 56 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.69 1gk1A1 LEU 56 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1gk1A1 ARG 57 H -0.11 0.48 -0.14 -0.55 8.46 8.14 1gk1A1 ARG 57 HA -0.11 0.04 0.40 -0.75 4.34 3.92 1gk1A1 ARG 57 HB2 -0.38 0.08 0.11 -0.04 1.90 1.67 1gk1A1 ARG 57 HB3 -0.22 0.06 0.13 -0.04 1.80 1.72 1gk1A1 ARG 57 HG2 -0.61 -0.06 -0.10 -0.04 1.67 0.86 1gk1A1 ARG 57 HG3 -2.00 0.01 0.00 -0.04 1.67 -0.35 1gk1A1 ARG 57 HD2 -0.22 0.00 -0.03 -0.04 3.22 2.93 1gk1A1 ARG 57 HD3 -0.34 -0.02 -0.05 -0.04 3.22 2.77 1gk1A1 LEU 58 H -0.06 0.64 -0.12 -0.55 8.37 8.29 1gk1A1 LEU 58 HA 0.14 -0.02 0.39 -0.75 4.35 4.10 1gk1A1 LEU 58 HB2 -0.14 0.17 0.22 -0.04 1.64 1.85 1gk1A1 LEU 58 HB3 -0.21 -0.05 -0.04 -0.04 1.64 1.30 1gk1A1 LEU 58 HG 0.19 -0.03 0.01 -0.04 1.64 1.77 1gk1A1 LEU 58 HD13 0.11 -0.02 0.00 -0.04 0.93 0.97 1gk1A1 LEU 58 HD23 -0.03 0.06 -0.02 -0.04 0.89 0.85 1gk1A1 TYR 59 H 0.16 0.65 -0.15 -0.55 8.29 8.40 1gk1A1 TYR 59 HA 0.09 -0.00 0.45 -0.75 4.56 4.34 1gk1A1 TYR 59 HB2 0.07 0.15 0.10 -0.04 3.06 3.33 1gk1A1 TYR 59 HB3 0.08 -0.07 -0.04 -0.04 2.98 2.92 1gk1A1 TYR 59 HD2 -0.05 -0.07 -0.10 -0.04 7.15 6.89 1gk1A1 TYR 59 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1gk1A1 GLY 60 H 0.38 0.55 -0.28 -0.55 8.43 8.53 1gk1A1 GLY 60 HA2 0.32 0.05 0.39 -0.51 4.01 4.26 1gk1A1 GLY 60 HA3 0.59 0.10 0.27 -0.51 4.01 4.46 1gk1A1 GLU 61 H 0.37 0.54 -0.18 -0.55 8.60 8.79 1gk1A1 GLU 61 HA 0.21 -0.17 0.44 -0.75 4.29 4.02 1gk1A1 GLU 61 HB2 0.26 0.19 0.13 -0.04 2.09 2.63 1gk1A1 GLU 61 HB3 0.24 -0.07 0.01 -0.04 1.99 2.13 1gk1A1 GLU 61 HG2 0.49 -0.13 0.02 -0.04 2.34 2.69 1gk1A1 GLU 61 HG3 0.33 0.28 0.02 -0.04 2.34 2.92 1gk1A1 ALA 62 H 0.22 0.56 -0.12 -0.55 8.40 8.51 1gk1A1 ALA 62 HA 0.10 0.02 0.32 -0.75 4.34 4.03 1gk1A1 ALA 62 HB3 0.15 0.01 -0.04 -0.04 1.41 1.49 1gk1A1 ARG 63 H 0.08 0.33 -0.64 -0.55 8.46 7.67 1gk1A1 ARG 63 HA -0.01 0.05 0.52 -0.75 4.34 4.14 1gk1A1 ARG 63 HB2 -0.02 0.15 0.08 -0.04 1.90 2.07 1gk1A1 ARG 63 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.72 1gk1A1 ARG 63 HG2 0.01 -0.10 0.00 -0.04 1.67 1.54 1gk1A1 ARG 63 HG3 0.07 0.21 0.04 -0.04 1.67 1.94 1gk1A1 ARG 63 HD2 0.13 0.02 0.01 -0.04 3.22 3.34 1gk1A1 ARG 63 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1gk1A1 GLY 64 H 0.01 0.56 -0.30 -0.55 8.43 8.15 1gk1A1 GLY 64 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1gk1A1 GLY 64 HA3 -0.06 0.12 0.63 -0.51 4.01 4.19 1gk1A1 LYS 65 H -0.13 0.37 0.02 -0.55 8.42 8.13 1gk1A1 LYS 65 HA -0.30 0.17 0.92 -0.75 4.32 4.35 1gk1A1 LYS 65 HB2 -0.64 0.16 0.03 -0.04 1.87 1.38 1gk1A1 LYS 65 HB3 -1.25 -0.06 0.13 -0.04 1.79 0.56 1gk1A1 LYS 65 HG2 -0.29 0.00 -0.11 -0.04 1.46 1.01 1gk1A1 LYS 65 HG3 -0.21 0.07 -0.42 -0.04 1.46 0.86 1gk1A1 LYS 65 HD2 -0.17 0.04 -0.05 -0.04 1.69 1.47 1gk1A1 LYS 65 HD3 -0.39 -0.01 -0.04 -0.04 1.68 1.20 1gk1A1 LYS 65 HE2 -0.09 0.03 -0.06 -0.04 2.99 2.83 1gk1A1 LYS 65 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.89 1gk1A1 GLY 66 H -0.03 0.17 -0.10 -0.55 8.43 7.93 1gk1A1 GLY 66 HA2 0.07 0.12 0.31 -0.51 4.01 3.99 1gk1A1 GLY 66 HA3 0.25 0.09 0.27 -0.51 4.01 4.11 1gk1A1 ALA 67 H 0.01 0.14 -0.21 -0.55 8.40 7.79 1gk1A1 ALA 67 HA 0.13 0.19 0.30 -0.75 4.34 4.21 1gk1A1 ALA 67 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 1gk1A1 GLU 68 H -0.20 0.04 -0.36 -0.55 8.60 7.53 1gk1A1 GLU 68 HA -0.11 0.06 0.36 -0.75 4.29 3.85 1gk1A1 GLU 68 HB2 -0.19 -0.03 0.06 -0.04 2.09 1.89 1gk1A1 GLU 68 HB3 -0.46 0.06 0.09 -0.04 1.99 1.64 1gk1A1 GLU 68 HG2 -0.13 0.07 -0.28 -0.04 2.34 1.96 1gk1A1 GLU 68 HG3 -0.10 -0.03 0.01 -0.04 2.34 2.18 1gk1A1 TYR 69 H -0.54 0.44 -0.19 -0.55 8.29 7.45 1gk1A1 TYR 69 HA -0.54 0.11 0.56 -0.75 4.56 3.94 1gk1A1 TYR 69 HB2 -2.11 -0.02 0.09 -0.04 3.06 0.98 1gk1A1 TYR 69 HB3 -2.32 0.01 -0.03 -0.04 2.98 0.61 1gk1A1 TYR 69 HD2 -0.75 -0.03 -0.15 -0.04 7.15 6.18 1gk1A1 TYR 69 HE2 -0.15 -0.02 -0.06 -0.04 6.85 6.58 1gk1A1 TRP 70 H -0.24 0.49 -0.01 -0.55 7.97 7.66 1gk1A1 TRP 70 HA -0.02 0.25 1.03 -0.75 4.62 5.13 1gk1A1 TRP 70 HB2 -0.82 0.01 0.02 -0.04 3.23 2.40 1gk1A1 TRP 70 HB3 -0.18 -0.07 0.10 -0.04 3.23 3.03 1gk1A1 TRP 70 HD1 -0.07 0.00 -0.04 -0.04 7.22 7.07 1gk1A1 TRP 70 HE1 -0.11 0.47 -0.03 -0.04 10.20 10.49 1gk1A1 TRP 70 HE3 -0.73 -0.00 0.03 -0.04 7.59 6.84 1gk1A1 TRP 70 HZ2 -0.09 0.02 -0.03 -0.04 7.44 7.30 1gk1A1 TRP 70 HZ3 -0.01 -0.07 -0.07 -0.04 7.13 6.94 1gk1A1 TRP 70 HH2 0.10 0.04 0.09 -0.04 7.19 7.38 1gk1A1 GLY 71 H 0.07 0.40 -0.00 -0.55 8.43 8.35 1gk1A1 GLY 71 HA2 0.09 0.14 0.34 -0.51 4.01 4.07 1gk1A1 GLY 71 HA3 0.15 0.16 0.66 -0.51 4.01 4.46 1gk1A1 PRO 72 HA 0.07 0.01 0.43 -0.51 4.44 4.44 1gk1A1 PRO 72 HB2 0.06 0.03 0.10 -0.04 2.28 2.43 1gk1A1 PRO 72 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 1gk1A1 PRO 72 HG2 0.05 0.08 0.10 -0.04 2.03 2.22 1gk1A1 PRO 72 HG3 0.05 0.04 0.12 -0.04 2.03 2.20 1gk1A1 PRO 72 HD2 0.10 0.19 0.23 -0.04 3.68 4.16 1gk1A1 PRO 72 HD3 0.08 0.17 0.24 -0.04 3.65 4.10 1gk1A1 ASP 73 H 0.13 0.23 -0.16 -0.55 8.40 8.05 1gk1A1 ASP 73 HA -0.05 0.07 0.41 -0.75 4.63 4.31 1gk1A1 ASP 73 HB2 -0.01 0.08 -0.03 -0.04 2.71 2.71 1gk1A1 ASP 73 HB3 -0.24 0.01 0.07 -0.04 2.70 2.50 1gk1A1 TYR 74 H 0.30 0.57 -0.45 -0.55 8.29 8.17 1gk1A1 TYR 74 HA 0.09 0.17 0.84 -0.75 4.56 4.91 1gk1A1 TYR 74 HB2 0.20 0.25 -0.39 -0.04 3.06 3.08 1gk1A1 TYR 74 HB3 0.21 -0.20 -0.09 -0.04 2.98 2.86 1gk1A1 TYR 74 HD2 0.21 -0.00 -0.18 -0.04 7.15 7.14 1gk1A1 TYR 74 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.75 1gk1A1 GLU 75 H 0.11 0.51 -0.15 -0.55 8.60 8.52 1gk1A1 GLU 75 HA 0.09 -0.01 0.40 -0.75 4.29 4.02 1gk1A1 GLU 75 HB2 0.07 -0.00 0.05 -0.04 2.09 2.17 1gk1A1 GLU 75 HB3 0.05 0.14 0.16 -0.04 1.99 2.30 1gk1A1 GLU 75 HG2 0.04 0.01 -0.21 -0.04 2.34 2.13 1gk1A1 GLU 75 HG3 0.04 -0.05 0.02 -0.04 2.34 2.30 1gk1A1 GLN 76 H 0.03 0.24 -0.10 -0.55 8.47 8.10 1gk1A1 GLN 76 HA 0.05 0.09 0.38 -0.75 4.36 4.12 1gk1A1 GLN 76 HB2 -0.00 0.05 0.09 -0.04 2.15 2.25 1gk1A1 GLN 76 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 1gk1A1 GLN 76 HG2 -0.03 -0.01 -0.23 -0.04 2.40 2.09 1gk1A1 GLN 76 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 1gk1A1 GLN 76 HE21 -0.10 0.01 -0.04 -0.04 6.97 6.81 1gk1A1 GLN 76 HE22 -0.10 -0.00 -0.04 -0.04 7.69 7.51 1gk1A1 THR 77 H 0.06 0.16 -0.23 -0.55 8.28 7.72 1gk1A1 THR 77 HA 0.15 0.07 0.41 -0.75 4.39 4.26 1gk1A1 THR 77 HB 0.14 0.07 0.07 -0.04 4.32 4.56 1gk1A1 THR 77 HG23 0.17 0.01 -0.08 -0.04 1.22 1.28 1gk1A1 THR 78 H 0.11 0.33 -0.31 -0.55 8.28 7.87 1gk1A1 THR 78 HA 0.06 0.02 0.46 -0.75 4.39 4.16 1gk1A1 THR 78 HB 0.06 0.19 0.21 -0.04 4.32 4.74 1gk1A1 THR 78 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1gk1A1 VAL 79 H 0.08 0.54 -0.04 -0.55 8.24 8.26 1gk1A1 VAL 79 HA 0.02 0.02 0.45 -0.75 4.13 3.86 1gk1A1 VAL 79 HB 0.09 0.11 0.19 -0.04 2.12 2.47 1gk1A1 VAL 79 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.92 1gk1A1 VAL 79 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 1gk1A1 TRP 80 H 0.25 0.55 -0.09 -0.55 7.97 8.14 1gk1A1 TRP 80 HA -0.05 0.02 0.43 -0.75 4.62 4.27 1gk1A1 TRP 80 HB2 -0.01 -0.04 0.12 -0.04 3.23 3.25 1gk1A1 TRP 80 HB3 -0.03 0.07 0.23 -0.04 3.23 3.46 1gk1A1 TRP 80 HD1 -0.02 -0.00 -0.00 -0.04 7.22 7.15 1gk1A1 TRP 80 HE1 0.20 0.29 0.14 -0.04 10.20 10.79 1gk1A1 TRP 80 HE3 0.00 -0.01 0.03 -0.04 7.59 7.57 1gk1A1 TRP 80 HZ2 0.21 0.25 -0.31 -0.04 7.44 7.55 1gk1A1 TRP 80 HZ3 0.04 -0.01 -0.03 -0.04 7.13 7.09 1gk1A1 TRP 80 HH2 0.09 0.00 -0.16 -0.04 7.19 7.08 1gk1A1 LEU 81 H 0.08 0.67 -0.03 -0.55 8.37 8.55 1gk1A1 LEU 81 HA -0.49 0.05 0.47 -0.75 4.35 3.63 1gk1A1 LEU 81 HB2 -0.03 0.05 0.17 -0.04 1.64 1.79 1gk1A1 LEU 81 HB3 -0.13 -0.05 0.04 -0.04 1.64 1.46 1gk1A1 LEU 81 HG 0.15 0.18 0.10 -0.04 1.64 2.03 1gk1A1 LEU 81 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1gk1A1 LEU 81 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1gk1A1 LEU 82 H -0.08 0.65 -0.02 -0.55 8.37 8.38 1gk1A1 LEU 82 HA -0.13 -0.00 0.55 -0.75 4.35 4.01 1gk1A1 LEU 82 HB2 -0.06 0.06 0.22 -0.04 1.64 1.83 1gk1A1 LEU 82 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.53 1gk1A1 LEU 82 HG -0.05 0.09 0.18 -0.04 1.64 1.81 1gk1A1 LEU 82 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1gk1A1 LEU 82 HD23 -0.07 -0.00 0.08 -0.04 0.89 0.85 1gk1A1 THR 83 H -0.13 0.65 -0.01 -0.55 8.28 8.25 1gk1A1 THR 83 HA -0.11 0.00 0.42 -0.75 4.39 3.95 1gk1A1 THR 83 HB -0.16 0.09 0.13 -0.04 4.32 4.34 1gk1A1 THR 83 HG23 -0.07 -0.02 -0.01 -0.04 1.22 1.07 1gk1A1 ASN 84 H -0.44 0.34 -0.40 -0.55 8.53 7.49 1gk1A1 ASN 84 HA -0.31 0.11 0.63 -0.75 4.76 4.43 1gk1A1 ASN 84 HB2 -1.12 0.13 0.15 -0.04 2.88 2.00 1gk1A1 ASN 84 HB3 -1.13 -0.07 0.13 -0.04 2.79 1.67 1gk1A1 ASN 84 HD21 -2.24 -0.10 -0.01 -0.04 7.03 4.64 1gk1A1 ASN 84 HD22 -2.09 0.24 0.06 -0.04 7.74 5.91 1gk1A1 GLY 85 H -0.23 0.47 -0.59 -0.55 8.43 7.52 1gk1A1 GLY 85 HA2 -0.15 0.03 0.36 -0.51 4.01 3.74 1gk1A1 GLY 85 HA3 -0.14 -0.01 0.34 -0.51 4.01 3.69 1gk1A1 VAL 86 H -0.34 0.55 -0.12 -0.55 8.24 7.78 1gk1A1 VAL 86 HA -0.12 0.03 0.37 -0.75 4.13 3.66 1gk1A1 VAL 86 HB -0.27 0.06 0.12 -0.04 2.12 1.99 1gk1A1 VAL 86 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 1gk1A1 VAL 86 HG23 -0.86 0.00 -0.02 -0.04 0.95 0.03 1gk1A1 PRO 87 HA -0.05 0.09 0.46 -0.51 4.44 4.43 1gk1A1 PRO 87 HB2 -0.07 -0.05 0.04 -0.04 2.28 2.16 1gk1A1 PRO 87 HB3 -0.05 0.09 0.07 -0.04 2.02 2.09 1gk1A1 PRO 87 HG2 -0.08 0.06 -0.12 -0.04 2.03 1.85 1gk1A1 PRO 87 HG3 -0.06 0.19 -0.21 -0.04 2.03 1.90 1gk1A1 PRO 87 HD2 -0.13 0.05 -0.04 -0.04 3.68 3.52 1gk1A1 PRO 87 HD3 -0.16 0.12 0.02 -0.04 3.65 3.59 1gk1A1 GLU 88 H -0.09 0.19 -0.23 -0.55 8.60 7.92 1gk1A1 GLU 88 HA -0.05 0.04 0.43 -0.75 4.29 3.96 1gk1A1 GLU 88 HB2 -0.08 0.13 0.10 -0.04 2.09 2.20 1gk1A1 GLU 88 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 1gk1A1 GLU 88 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1gk1A1 GLU 88 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.24 1gk1A1 ARG 89 H -0.15 0.60 -0.07 -0.55 8.46 8.30 1gk1A1 ARG 89 HA -0.17 -0.01 0.49 -0.75 4.34 3.90 1gk1A1 ARG 89 HB2 -0.20 0.14 0.15 -0.04 1.90 1.94 1gk1A1 ARG 89 HB3 -0.41 0.10 0.10 -0.04 1.80 1.55 1gk1A1 ARG 89 HG2 -1.60 -0.04 -0.05 -0.04 1.67 -0.06 1gk1A1 ARG 89 HG3 -0.41 -0.10 0.11 -0.04 1.67 1.23 1gk1A1 ARG 89 HD2 -0.08 -0.04 0.00 -0.04 3.22 3.06 1gk1A1 ARG 89 HD3 -0.07 0.00 0.02 -0.04 3.22 3.13 1gk1A1 ALA 90 H -0.17 0.53 -0.34 -0.55 8.40 7.87 1gk1A1 ALA 90 HA -0.17 -0.01 0.36 -0.75 4.34 3.76 1gk1A1 ALA 90 HB3 -0.03 0.07 0.09 -0.04 1.41 1.50 1gk1A1 GLN 91 H -0.03 0.40 -0.34 -0.55 8.47 7.95 1gk1A1 GLN 91 HA 0.10 -0.03 0.47 -0.75 4.36 4.15 1gk1A1 GLN 91 HB2 0.01 0.29 0.21 -0.04 2.15 2.62 1gk1A1 GLN 91 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 1gk1A1 GLN 91 HG2 -0.02 0.16 0.06 -0.04 2.40 2.56 1gk1A1 GLN 91 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 1gk1A1 GLN 91 HE21 -0.06 -0.09 -0.03 -0.04 6.97 6.75 1gk1A1 GLN 91 HE22 -0.04 0.09 -0.05 -0.04 7.69 7.65 1gk1A1 GLN 92 H 0.03 0.37 -0.10 -0.55 8.47 8.22 1gk1A1 GLN 92 HA 0.10 0.03 0.41 -0.75 4.36 4.15 1gk1A1 GLN 92 HB2 0.16 0.09 0.15 -0.04 2.15 2.51 1gk1A1 GLN 92 HB3 0.13 -0.03 0.04 -0.04 2.02 2.13 1gk1A1 GLN 92 HG2 0.04 -0.04 0.04 -0.04 2.40 2.40 1gk1A1 GLN 92 HG3 -0.00 0.23 0.18 -0.04 2.39 2.75 1gk1A1 GLN 92 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.90 1gk1A1 GLN 92 HE22 -0.03 0.01 -0.14 -0.04 7.69 7.49 1gk1A1 TRP 93 H 0.25 0.71 -0.01 -0.55 7.97 8.38 1gk1A1 TRP 93 HA -0.01 0.02 0.34 -0.75 4.62 4.22 1gk1A1 TRP 93 HB2 -0.01 0.06 0.11 -0.04 3.23 3.35 1gk1A1 TRP 93 HB3 0.00 -0.05 -0.05 -0.04 3.23 3.09 1gk1A1 TRP 93 HD1 -0.04 -0.08 -0.05 -0.04 7.22 7.00 1gk1A1 TRP 93 HE1 -0.07 -0.01 -0.01 -0.04 10.20 10.07 1gk1A1 TRP 93 HE3 -0.06 -0.01 -0.04 -0.04 7.59 7.44 1gk1A1 TRP 93 HZ2 -0.07 0.01 -0.01 -0.04 7.44 7.33 1gk1A1 TRP 93 HZ3 0.04 -0.03 -0.02 -0.04 7.13 7.08 1gk1A1 TRP 93 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.19 1gk1A1 TYR 94 H 0.33 0.54 -0.36 -0.55 8.29 8.25 1gk1A1 TYR 94 HA 0.12 -0.04 0.42 -0.75 4.56 4.31 1gk1A1 TYR 94 HB2 0.09 0.01 0.14 -0.04 3.06 3.26 1gk1A1 TYR 94 HB3 0.07 0.15 0.20 -0.04 2.98 3.36 1gk1A1 TYR 94 HD2 0.06 0.08 -0.10 -0.04 7.15 7.15 1gk1A1 TYR 94 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.80 1gk1A1 ALA 95 H 0.17 0.55 -0.18 -0.55 8.40 8.40 1gk1A1 ALA 95 HA -0.11 -0.04 0.42 -0.75 4.34 3.85 1gk1A1 ALA 95 HB3 0.07 0.01 0.14 -0.04 1.41 1.58 1gk1A1 GLN 96 H 0.05 0.30 -0.51 -0.55 8.47 7.76 1gk1A1 GLN 96 HA -0.03 0.12 0.75 -0.75 4.36 4.45 1gk1A1 GLN 96 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 1gk1A1 GLN 96 HB3 -0.05 -0.10 0.13 -0.04 2.02 1.96 1gk1A1 GLN 96 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29 1gk1A1 GLN 96 HG3 0.05 0.07 -0.12 -0.04 2.39 2.34 1gk1A1 GLN 96 HE21 0.11 -0.04 -0.07 -0.04 6.97 6.93 1gk1A1 GLN 96 HE22 0.07 -0.00 -0.06 -0.04 7.69 7.65 1gk1A1 GLN 97 H -0.09 0.37 -0.34 -0.55 8.47 7.87 1gk1A1 GLN 97 HA -0.03 -0.01 0.50 -0.75 4.36 4.07 1gk1A1 GLN 97 HB2 -0.14 0.08 0.08 -0.04 2.15 2.13 1gk1A1 GLN 97 HB3 0.07 -0.17 0.05 -0.04 2.02 1.92 1gk1A1 GLN 97 HG2 0.01 0.27 0.22 -0.04 2.40 2.86 1gk1A1 GLN 97 HG3 0.09 -0.13 0.05 -0.04 2.39 2.35 1gk1A1 GLN 97 HE21 -0.03 -0.08 -0.06 -0.04 6.97 6.75 1gk1A1 GLN 97 HE22 0.08 0.51 -0.08 -0.04 7.69 8.17 1gk1A1 SER 98 H 0.01 0.04 0.18 -0.55 8.46 8.14 1gk1A1 SER 98 HA -0.02 0.22 0.50 -0.75 4.49 4.44 1gk1A1 SER 98 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 1gk1A1 SER 98 HB3 -0.03 0.12 0.17 -0.04 3.93 4.15 1gk1A1 PRO 99 HA -0.03 0.13 0.40 -0.51 4.44 4.43 1gk1A1 PRO 99 HB2 -0.01 -0.04 0.11 -0.04 2.28 2.30 1gk1A1 PRO 99 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1gk1A1 PRO 99 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 1gk1A1 PRO 99 HG3 -0.02 0.14 0.12 -0.04 2.03 2.23 1gk1A1 PRO 99 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1gk1A1 PRO 99 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 1gk1A1 ASP 100 H 0.01 0.15 -0.12 -0.55 8.40 7.89 1gk1A1 ASP 100 HA -0.01 0.10 0.46 -0.75 4.63 4.43 1gk1A1 ASP 100 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 1gk1A1 ASP 100 HB3 0.03 0.02 0.01 -0.04 2.70 2.71 1gk1A1 PHE 101 H 0.12 0.13 -0.21 -0.55 8.34 7.83 1gk1A1 PHE 101 HA -0.14 0.08 0.52 -0.75 4.62 4.33 1gk1A1 PHE 101 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.13 1gk1A1 PHE 101 HB3 -0.07 0.06 0.08 -0.04 3.06 3.08 1gk1A1 PHE 101 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.15 1gk1A1 PHE 101 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1gk1A1 PHE 101 HZ 0.05 0.04 -0.02 -0.04 7.32 7.34 1gk1A1 ARG 102 H 0.00 0.70 -0.15 -0.55 8.46 8.46 1gk1A1 ARG 102 HA -0.07 0.01 0.39 -0.75 4.34 3.92 1gk1A1 ARG 102 HB2 -0.13 0.12 -0.03 -0.04 1.90 1.82 1gk1A1 ARG 102 HB3 -0.08 0.10 0.04 -0.04 1.80 1.82 1gk1A1 ARG 102 HG2 -0.04 -0.12 -0.15 -0.04 1.67 1.32 1gk1A1 ARG 102 HG3 -0.42 -0.02 0.04 -0.04 1.67 1.23 1gk1A1 ARG 102 HD2 -0.12 -0.02 -0.05 -0.04 3.22 2.99 1gk1A1 ARG 102 HD3 -0.30 -0.07 -0.04 -0.04 3.22 2.77 1gk1A1 ALA 103 H -0.08 0.41 -0.36 -0.55 8.40 7.83 1gk1A1 ALA 103 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1gk1A1 ALA 103 HB3 -0.04 0.06 0.11 -0.04 1.41 1.50 1gk1A1 ASN 104 H -0.33 0.36 -0.28 -0.55 8.53 7.73 1gk1A1 ASN 104 HA -0.30 -0.03 0.48 -0.75 4.76 4.16 1gk1A1 ASN 104 HB2 -1.20 0.20 0.17 -0.04 2.88 2.00 1gk1A1 ASN 104 HB3 -2.32 -0.04 0.01 -0.04 2.79 0.41 1gk1A1 ASN 104 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 1gk1A1 ASN 104 HD22 -0.41 0.01 0.02 -0.04 7.74 7.33 1gk1A1 LEU 105 H -0.37 0.47 -0.12 -0.55 8.37 7.80 1gk1A1 LEU 105 HA -0.05 0.04 0.45 -0.75 4.35 4.04 1gk1A1 LEU 105 HB2 0.05 0.14 0.19 -0.04 1.64 1.98 1gk1A1 LEU 105 HB3 0.12 -0.06 0.09 -0.04 1.64 1.74 1gk1A1 LEU 105 HG -0.51 0.13 0.02 -0.04 1.64 1.24 1gk1A1 LEU 105 HD13 0.20 0.01 -0.01 -0.04 0.93 1.08 1gk1A1 LEU 105 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1gk1A1 ASP 106 H 0.04 0.59 -0.13 -0.55 8.40 8.35 1gk1A1 ASP 106 HA 0.14 -0.07 0.49 -0.75 4.63 4.43 1gk1A1 ASP 106 HB2 0.08 0.11 0.16 -0.04 2.71 3.02 1gk1A1 ASP 106 HB3 0.11 -0.02 0.03 -0.04 2.70 2.78 1gk1A1 ALA 107 H 0.10 0.53 -0.15 -0.55 8.40 8.33 1gk1A1 ALA 107 HA 0.25 0.02 0.39 -0.75 4.34 4.24 1gk1A1 ALA 107 HB3 0.22 0.03 0.13 -0.04 1.41 1.76 1gk1A1 PHE 108 H 0.35 0.50 -0.30 -0.55 8.34 8.34 1gk1A1 PHE 108 HA 0.20 0.24 0.30 -0.75 4.62 4.60 1gk1A1 PHE 108 HB2 0.33 0.05 0.11 -0.04 3.15 3.60 1gk1A1 PHE 108 HB3 0.16 0.10 0.13 -0.04 3.06 3.41 1gk1A1 PHE 108 HD2 0.19 0.06 -0.03 -0.04 7.28 7.45 1gk1A1 PHE 108 HE2 -0.20 0.00 -0.16 -0.04 7.38 6.97 1gk1A1 PHE 108 HZ -0.17 0.02 -0.08 -0.04 7.32 7.05 1gk1A1 ALA 109 H 0.28 0.47 -0.21 -0.55 8.40 8.40 1gk1A1 ALA 109 HA 0.09 0.00 0.30 -0.75 4.34 3.98 1gk1A1 ALA 109 HB3 0.15 0.05 -0.16 -0.04 1.41 1.40 1gk1A1 ALA 110 H 0.16 0.60 -0.20 -0.55 8.40 8.41 1gk1A1 ALA 110 HA 0.13 0.01 0.41 -0.75 4.34 4.13 1gk1A1 ALA 110 HB3 0.29 0.02 0.09 -0.04 1.41 1.78 1gk1A1 GLY 111 H -0.02 0.53 -0.25 -0.55 8.43 8.14 1gk1A1 GLY 111 HA2 -0.82 -0.02 0.44 -0.51 4.01 3.10 1gk1A1 GLY 111 HA3 -0.39 0.19 0.42 -0.51 4.01 3.71 1gk1A1 ILE 112 H -0.19 0.41 -0.20 -0.55 8.25 7.71 1gk1A1 ILE 112 HA -0.19 0.07 0.30 -0.75 4.18 3.61 1gk1A1 ILE 112 HB -0.09 0.11 0.11 -0.04 1.89 1.98 1gk1A1 ILE 112 HG12 -0.36 0.07 0.02 -0.04 1.49 1.18 1gk1A1 ILE 112 HG13 -0.53 0.06 0.04 -0.04 1.21 0.75 1gk1A1 ILE 112 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 1gk1A1 ILE 112 HD13 -0.25 -0.03 -0.08 -0.04 0.88 0.49 1gk1A1 ASN 113 H -0.01 0.50 -0.12 -0.55 8.53 8.35 1gk1A1 ASN 113 HA -0.01 0.01 0.44 -0.75 4.76 4.44 1gk1A1 ASN 113 HB2 0.07 0.08 0.16 -0.04 2.88 3.15 1gk1A1 ASN 113 HB3 0.04 -0.01 0.02 -0.04 2.79 2.80 1gk1A1 ASN 113 HD21 0.06 0.43 0.07 -0.04 7.03 7.55 1gk1A1 ASN 113 HD22 0.07 -0.06 -0.04 -0.04 7.74 7.66 1gk1A1 ALA 114 H 0.08 0.65 -0.15 -0.55 8.40 8.43 1gk1A1 ALA 114 HA 0.15 -0.01 0.38 -0.75 4.34 4.11 1gk1A1 ALA 114 HB3 0.43 0.02 0.11 -0.04 1.41 1.94 1gk1A1 TYR 115 H -0.11 0.58 -0.12 -0.55 8.29 8.10 1gk1A1 TYR 115 HA -1.53 -0.01 0.35 -0.75 4.56 2.61 1gk1A1 TYR 115 HB2 -1.27 -0.00 0.17 -0.04 3.06 1.91 1gk1A1 TYR 115 HB3 -0.54 0.08 0.11 -0.04 2.98 2.59 1gk1A1 TYR 115 HD2 -1.43 -0.01 -0.17 -0.04 7.15 5.50 1gk1A1 TYR 115 HE2 -0.23 0.00 -0.09 -0.04 6.85 6.49 1gk1A1 ALA 116 H -0.12 0.46 -0.24 -0.55 8.40 7.97 1gk1A1 ALA 116 HA -0.19 0.04 0.27 -0.75 4.34 3.71 1gk1A1 ALA 116 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1gk1A1 GLN 117 H -0.09 0.58 -0.18 -0.55 8.47 8.24 1gk1A1 GLN 117 HA -0.05 0.02 0.45 -0.75 4.36 4.02 1gk1A1 GLN 117 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1gk1A1 GLN 117 HB3 0.02 0.06 0.14 -0.04 2.02 2.21 1gk1A1 GLN 117 HG2 0.02 0.00 -0.17 -0.04 2.40 2.21 1gk1A1 GLN 117 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1gk1A1 GLN 117 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1gk1A1 GLN 117 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1gk1A1 GLN 118 H -0.14 0.60 -0.07 -0.55 8.47 8.31 1gk1A1 GLN 118 HA -0.02 0.03 0.57 -0.75 4.36 4.19 1gk1A1 GLN 118 HB2 -0.06 0.08 0.11 -0.04 2.15 2.24 1gk1A1 GLN 118 HB3 0.08 -0.08 0.04 -0.04 2.02 2.03 1gk1A1 GLN 118 HG2 0.13 -0.04 0.02 -0.04 2.40 2.47 1gk1A1 GLN 118 HG3 0.17 0.04 0.02 -0.04 2.39 2.57 1gk1A1 GLN 118 HE21 0.36 -0.06 -0.05 -0.04 6.97 7.18 1gk1A1 GLN 118 HE22 0.41 0.00 -0.03 -0.04 7.69 8.03 1gk1A1 ASN 119 H -0.42 0.51 -0.29 -0.55 8.53 7.79 1gk1A1 ASN 119 HA -0.19 0.13 0.87 -0.75 4.76 4.82 1gk1A1 ASN 119 HB2 -0.92 0.07 0.14 -0.04 2.88 2.13 1gk1A1 ASN 119 HB3 -0.29 -0.11 0.12 -0.04 2.79 2.46 1gk1A1 ASN 119 HD21 -0.28 -0.06 -0.06 -0.04 7.03 6.58 1gk1A1 ASN 119 HD22 -2.02 0.07 0.00 -0.04 7.74 5.75 1gk1A1 PRO 120 HA -0.10 0.14 0.51 -0.51 4.44 4.48 1gk1A1 PRO 120 HB2 -0.05 -0.04 0.01 -0.04 2.28 2.16 1gk1A1 PRO 120 HB3 -0.06 0.09 0.13 -0.04 2.02 2.14 1gk1A1 PRO 120 HG2 -0.06 -0.11 0.07 -0.04 2.03 1.89 1gk1A1 PRO 120 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 1gk1A1 PRO 120 HD2 -0.10 0.17 -0.15 -0.04 3.68 3.56 1gk1A1 PRO 120 HD3 -0.10 0.44 -0.30 -0.04 3.65 3.66 1gk1A1 ASP 121 H -0.08 0.12 -0.22 -0.55 8.40 7.68 1gk1A1 ASP 121 HA -0.04 0.15 0.47 -0.75 4.63 4.45 1gk1A1 ASP 121 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.68 1gk1A1 ASP 121 HB3 -0.05 0.01 -0.02 -0.04 2.70 2.60 1gk1A1 ASP 122 H -0.09 0.45 -0.44 -0.55 8.40 7.78 1gk1A1 ASP 122 HA -0.03 0.10 0.67 -0.75 4.63 4.61 1gk1A1 ASP 122 HB2 -0.05 0.22 0.07 -0.04 2.71 2.91 1gk1A1 ASP 122 HB3 0.05 -0.04 0.05 -0.04 2.70 2.73 1gk1A1 ILE 123 H -0.05 0.35 -0.18 -0.55 8.25 7.81 1gk1A1 ILE 123 HA -0.03 -0.01 0.70 -0.75 4.18 4.09 1gk1A1 ILE 123 HB -0.04 0.15 0.10 -0.04 1.89 2.05 1gk1A1 ILE 123 HG12 -0.05 0.13 -0.02 -0.04 1.49 1.50 1gk1A1 ILE 123 HG13 -0.04 -0.03 -0.02 -0.04 1.21 1.08 1gk1A1 ILE 123 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 1gk1A1 ILE 123 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 1gk1A1 SER 124 H -0.04 0.03 0.11 -0.55 8.46 8.02 1gk1A1 SER 124 HA -0.03 0.18 0.40 -0.75 4.49 4.29 1gk1A1 SER 124 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 1gk1A1 SER 124 HB3 -0.04 -0.08 0.11 -0.04 3.93 3.88 1gk1A1 PRO 125 HA -0.01 0.13 0.43 -0.51 4.44 4.47 1gk1A1 PRO 125 HB2 0.00 -0.04 0.12 -0.04 2.28 2.32 1gk1A1 PRO 125 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1gk1A1 PRO 125 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1gk1A1 PRO 125 HG3 -0.01 0.13 0.13 -0.04 2.03 2.23 1gk1A1 PRO 125 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1gk1A1 PRO 125 HD3 -0.02 0.25 0.25 -0.04 3.65 4.08 1gk1A1 GLU 126 H 0.03 0.12 -0.11 -0.55 8.60 8.09 1gk1A1 GLU 126 HA 0.08 0.13 0.40 -0.75 4.29 4.15 1gk1A1 GLU 126 HB2 0.27 0.07 0.09 -0.04 2.09 2.48 1gk1A1 GLU 126 HB3 0.10 0.01 0.09 -0.04 1.99 2.15 1gk1A1 GLU 126 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 1gk1A1 GLU 126 HG3 -0.00 0.03 -0.19 -0.04 2.34 2.13 1gk1A1 VAL 127 H 0.04 0.39 -0.56 -0.55 8.24 7.56 1gk1A1 VAL 127 HA 0.30 0.20 0.84 -0.75 4.13 4.72 1gk1A1 VAL 127 HB -0.01 -0.09 -0.04 -0.04 2.12 1.94 1gk1A1 VAL 127 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.83 1gk1A1 VAL 127 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1gk1A1 ARG 128 H 0.00 0.41 -0.08 -0.55 8.46 8.23 1gk1A1 ARG 128 HA -0.03 0.03 0.38 -0.75 4.34 3.96 1gk1A1 ARG 128 HB2 -0.03 0.11 0.13 -0.04 1.90 2.07 1gk1A1 ARG 128 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.70 1gk1A1 ARG 128 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1gk1A1 ARG 128 HG3 -0.02 0.11 -0.18 -0.04 1.67 1.53 1gk1A1 ARG 128 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1gk1A1 ARG 128 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1gk1A1 GLN 129 H -0.11 0.16 -0.31 -0.55 8.47 7.66 1gk1A1 GLN 129 HA -0.14 0.09 0.31 -0.75 4.36 3.87 1gk1A1 GLN 129 HB2 -0.35 0.00 0.04 -0.04 2.15 1.81 1gk1A1 GLN 129 HB3 -0.20 -0.02 0.05 -0.04 2.02 1.81 1gk1A1 GLN 129 HG2 -0.30 -0.02 -0.15 -0.04 2.40 1.88 1gk1A1 GLN 129 HG3 -1.15 -0.00 -0.25 -0.04 2.39 0.94 1gk1A1 GLN 129 HE21 -0.25 0.11 0.12 -0.04 6.97 6.90 1gk1A1 GLN 129 HE22 -0.10 0.42 0.11 -0.04 7.69 8.08 1gk1A1 VAL 130 H -0.13 0.26 -0.70 -0.55 8.24 7.12 1gk1A1 VAL 130 HA -0.11 0.05 0.42 -0.75 4.13 3.73 1gk1A1 VAL 130 HB 0.05 0.08 0.01 -0.04 2.12 2.21 1gk1A1 VAL 130 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 1gk1A1 VAL 130 HG23 0.13 -0.01 -0.07 -0.04 0.95 0.96 1gk1A1 LEU 131 H -0.03 0.32 -0.13 -0.55 8.37 7.98 1gk1A1 LEU 131 HA 0.02 -0.17 0.29 -0.75 4.35 3.74 1gk1A1 LEU 131 HB2 -0.02 0.19 0.10 -0.04 1.64 1.87 1gk1A1 LEU 131 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1gk1A1 LEU 131 HG -0.03 0.01 0.00 -0.04 1.64 1.58 1gk1A1 LEU 131 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1gk1A1 LEU 131 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.86 1gk1A1 PRO 132 HA 0.02 -0.05 0.40 -0.51 4.44 4.30 1gk1A1 PRO 132 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 1gk1A1 PRO 132 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1gk1A1 PRO 132 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 1gk1A1 PRO 132 HG3 0.02 -0.01 0.05 -0.04 2.03 2.05 1gk1A1 PRO 132 HD2 0.01 0.11 0.34 -0.04 3.68 4.11 1gk1A1 PRO 132 HD3 0.01 0.07 0.09 -0.04 3.65 3.77 1gk1A1 VAL 133 H 0.06 0.06 0.12 -0.55 8.24 7.92 1gk1A1 VAL 133 HA 0.10 0.24 0.75 -0.75 4.13 4.47 1gk1A1 VAL 133 HB 0.28 -0.06 0.08 -0.04 2.12 2.38 1gk1A1 VAL 133 HG13 0.16 0.02 -0.13 -0.04 0.97 0.97 1gk1A1 VAL 133 HG23 0.11 -0.03 -0.08 -0.04 0.95 0.91 1gk1A1 SER 134 H 0.04 0.13 0.20 -0.55 8.46 8.28 1gk1A1 SER 134 HA 0.03 0.27 0.81 -0.75 4.49 4.85 1gk1A1 SER 134 HB2 -0.09 -0.07 0.16 -0.04 3.95 3.91 1gk1A1 SER 134 HB3 -0.02 0.22 -0.17 -0.04 3.93 3.92 1gk1A1 GLY 135 H -0.07 0.24 0.15 -0.55 8.43 8.21 1gk1A1 GLY 135 HA2 0.08 0.15 0.37 -0.51 4.01 4.10 1gk1A1 GLY 135 HA3 0.06 0.11 0.24 -0.51 4.01 3.90 1gk1A1 ALA 136 H -0.48 0.10 -0.20 -0.55 8.40 7.28 1gk1A1 ALA 136 HA -0.21 0.14 0.45 -0.75 4.34 3.97 1gk1A1 ALA 136 HB3 -0.30 0.04 -0.00 -0.04 1.41 1.11 1gk1A1 ASP 137 H -0.13 0.08 -0.26 -0.55 8.40 7.55 1gk1A1 ASP 137 HA -0.12 0.12 0.36 -0.75 4.63 4.24 1gk1A1 ASP 137 HB2 -0.13 0.11 0.16 -0.04 2.71 2.81 1gk1A1 ASP 137 HB3 -0.32 0.04 0.02 -0.04 2.70 2.40 1gk1A1 VAL 138 H -0.11 0.27 -0.32 -0.55 8.24 7.52 1gk1A1 VAL 138 HA -0.27 0.04 0.40 -0.75 4.13 3.56 1gk1A1 VAL 138 HB 0.09 0.18 0.16 -0.04 2.12 2.51 1gk1A1 VAL 138 HG13 0.11 -0.01 -0.06 -0.04 0.97 0.96 1gk1A1 VAL 138 HG23 0.28 0.05 0.03 -0.04 0.95 1.27 1gk1A1 VAL 139 H 0.05 0.42 -0.10 -0.55 8.24 8.06 1gk1A1 VAL 139 HA 0.19 0.01 0.41 -0.75 4.13 3.99 1gk1A1 VAL 139 HB 0.16 0.13 0.19 -0.04 2.12 2.55 1gk1A1 VAL 139 HG13 0.34 -0.02 -0.10 -0.04 0.97 1.15 1gk1A1 VAL 139 HG23 0.30 0.05 0.04 -0.04 0.95 1.29 1gk1A1 ALA 140 H 0.02 0.61 -0.15 -0.55 8.40 8.32 1gk1A1 ALA 140 HA 0.07 0.02 0.39 -0.75 4.34 4.07 1gk1A1 ALA 140 HB3 -0.00 0.06 0.05 -0.04 1.41 1.47 1gk1A1 HIS 141 H 0.05 0.56 -0.14 -0.55 8.41 8.34 1gk1A1 HIS 141 HA 0.09 0.02 0.42 -0.75 4.63 4.41 1gk1A1 HIS 141 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 1gk1A1 HIS 141 HB3 0.02 0.09 0.12 -0.04 3.20 3.39 1gk1A1 HIS 141 HD2 0.18 0.04 -0.02 -0.04 6.97 7.13 1gk1A1 HIS 141 HE1 0.14 0.00 -0.06 -0.04 7.75 7.79 1gk1A1 ALA 142 H 0.14 0.50 -0.18 -0.55 8.40 8.32 1gk1A1 ALA 142 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 1gk1A1 ALA 142 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 1gk1A1 HIS 143 H 0.23 0.56 -0.21 -0.55 8.41 8.44 1gk1A1 HIS 143 HA 0.21 -0.04 0.45 -0.75 4.63 4.50 1gk1A1 HIS 143 HB2 -0.00 0.01 0.09 -0.04 3.26 3.31 1gk1A1 HIS 143 HB3 -0.05 0.15 0.18 -0.04 3.20 3.44 1gk1A1 HIS 143 HD2 -0.30 0.09 0.01 -0.04 6.97 6.72 1gk1A1 HIS 143 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 1gk1A1 ARG 144 H 0.07 0.62 -0.09 -0.55 8.46 8.50 1gk1A1 ARG 144 HA 0.08 0.01 0.40 -0.75 4.34 4.08 1gk1A1 ARG 144 HB2 0.05 0.03 0.10 -0.04 1.90 2.03 1gk1A1 ARG 144 HB3 0.04 0.08 0.17 -0.04 1.80 2.04 1gk1A1 ARG 144 HG2 0.13 0.00 -0.39 -0.04 1.67 1.37 1gk1A1 ARG 144 HG3 0.14 -0.01 -0.03 -0.04 1.67 1.73 1gk1A1 ARG 144 HD2 0.17 -0.03 -0.09 -0.04 3.22 3.23 1gk1A1 ARG 144 HD3 0.16 0.01 -0.07 -0.04 3.22 3.27 1gk1A1 LEU 145 H -0.07 0.63 -0.11 -0.55 8.37 8.27 1gk1A1 LEU 145 HA 0.05 0.01 0.31 -0.75 4.35 3.96 1gk1A1 LEU 145 HB2 -0.26 0.06 0.11 -0.04 1.64 1.51 1gk1A1 LEU 145 HB3 -0.00 0.05 0.14 -0.04 1.64 1.78 1gk1A1 LEU 145 HG 0.33 -0.02 -0.16 -0.04 1.64 1.76 1gk1A1 LEU 145 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1gk1A1 LEU 145 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.93 1gk1A1 MET 146 H 0.12 0.59 -0.10 -0.55 8.47 8.53 1gk1A1 MET 146 HA 0.18 0.03 0.49 -0.75 4.52 4.46 1gk1A1 MET 146 HB2 0.18 0.03 0.21 -0.04 2.15 2.53 1gk1A1 MET 146 HB3 0.10 -0.03 0.01 -0.04 2.03 2.07 1gk1A1 MET 146 HG2 0.11 0.16 0.12 -0.04 2.63 2.98 1gk1A1 MET 146 HG3 0.10 -0.04 0.02 -0.04 2.56 2.60 1gk1A1 MET 146 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.01 1gk1A1 ASN 147 H 0.07 0.41 0.09 -0.55 8.53 8.55 1gk1A1 ASN 147 HA -0.11 0.03 0.61 -0.75 4.76 4.53 1gk1A1 ASN 147 HB2 -0.38 0.19 0.16 -0.04 2.88 2.81 1gk1A1 ASN 147 HB3 -0.62 -0.01 0.06 -0.04 2.79 2.17 1gk1A1 ASN 147 HD21 0.20 -0.01 -0.01 -0.04 7.03 7.17 1gk1A1 ASN 147 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1gk1A1 PHE 148 H 0.07 0.44 -0.03 -0.55 8.34 8.27 1gk1A1 PHE 148 HA 0.22 0.34 1.16 -0.75 4.62 5.59 1gk1A1 PHE 148 HB2 0.03 -0.02 0.18 -0.04 3.15 3.30 1gk1A1 PHE 148 HB3 0.52 -0.04 0.23 -0.04 3.06 3.72 1gk1A1 PHE 148 HD2 -0.37 0.04 -0.03 -0.04 7.28 6.88 1gk1A1 PHE 148 HE2 -0.43 -0.02 -0.04 -0.04 7.38 6.85 1gk1A1 PHE 148 HZ -0.15 0.03 -0.01 -0.04 7.32 7.15 1gk1A1 LEU 149 H 0.11 -0.02 -0.48 -0.55 8.37 7.44 1gk1A1 LEU 149 HA 0.03 0.02 0.58 -0.75 4.35 4.23 1gk1A1 LEU 149 HB2 0.04 0.20 0.14 -0.04 1.64 1.98 1gk1A1 LEU 149 HB3 -0.15 -0.05 0.01 -0.04 1.64 1.41 1gk1A1 LEU 149 HG 0.11 0.15 -0.21 -0.04 1.64 1.65 1gk1A1 LEU 149 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1gk1A1 LEU 149 HD23 -0.04 -0.04 0.09 -0.04 0.89 0.86 1gk1A1 TYR 150 H 0.16 0.59 0.18 -0.55 8.29 8.68 1gk1A1 TYR 150 HA 0.01 0.04 0.48 -0.75 4.56 4.34 1gk1A1 TYR 150 HB2 0.01 0.20 0.34 -0.04 3.06 3.57 1gk1A1 TYR 150 HB3 0.01 -0.04 0.03 -0.04 2.98 2.93 1gk1A1 TYR 150 HD2 0.01 0.10 -0.02 -0.04 7.15 7.20 1gk1A1 TYR 150 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.77 1gk1A1 VAL 151 H 0.09 0.22 -0.05 -0.55 8.24 7.96 1gk1A1 VAL 151 HA 0.06 0.13 0.81 -0.75 4.13 4.37 1gk1A1 VAL 151 HB -0.05 0.11 0.27 -0.04 2.12 2.41 1gk1A1 VAL 151 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 1gk1A1 VAL 151 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1gk1A1 ALA 152 H -0.01 0.52 0.02 -0.55 8.40 8.39 1gk1A1 ALA 152 HA 0.11 0.14 0.91 -0.75 4.34 4.74 1gk1A1 ALA 152 HB3 0.12 0.01 0.07 -0.04 1.41 1.57 1gk1A1 SER 153 H 0.05 0.16 -0.06 -0.55 8.46 8.06 1gk1A1 SER 153 HA -0.02 0.34 0.60 -0.75 4.49 4.65 1gk1A1 SER 153 HB2 -0.15 -0.10 0.07 -0.04 3.95 3.72 1gk1A1 SER 153 HB3 -0.06 0.35 0.01 -0.04 3.93 4.19 1gk1A1 PRO 154 HA -1.92 0.10 0.45 -0.51 4.44 2.56 1gk1A1 PRO 154 HB2 -0.70 -0.01 -0.01 -0.04 2.28 1.52 1gk1A1 PRO 154 HB3 -2.15 0.09 0.11 -0.04 2.02 0.03 1gk1A1 PRO 154 HG2 -0.44 -0.07 0.11 -0.04 2.03 1.58 1gk1A1 PRO 154 HG3 -0.56 0.06 0.09 -0.04 2.03 1.58 1gk1A1 PRO 154 HD2 -0.33 0.11 0.27 -0.04 3.68 3.68 1gk1A1 PRO 154 HD3 -0.76 0.37 0.24 -0.04 3.65 3.46 1gk1A1 GLY 155 H -0.31 0.19 -0.18 -0.55 8.43 7.58 1gk1A1 GLY 155 HA2 -0.17 -0.01 0.31 -0.51 4.01 3.63 1gk1A1 GLY 155 HA3 -0.15 0.09 0.22 -0.51 4.01 3.67 1gk1A1 ARG 156 H -0.14 0.18 -0.33 -0.55 8.46 7.61 1gk1A1 ARG 156 HA -0.04 0.08 0.38 -0.75 4.34 4.01 1gk1A1 ARG 156 HB2 -0.04 -0.07 0.08 -0.04 1.90 1.83 1gk1A1 ARG 156 HB3 0.01 0.09 -0.01 -0.04 1.80 1.84 1gk1A1 ARG 156 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 1gk1A1 ARG 156 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1gk1A1 ARG 156 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 1gk1A1 ARG 156 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1gk1A1 THR 157 H -0.10 0.22 -0.24 -0.55 8.28 7.61 1gk1A1 THR 157 HA 0.07 0.15 0.64 -0.75 4.39 4.50 1gk1A1 THR 157 HB 0.14 -0.01 0.13 -0.04 4.32 4.54 1gk1A1 THR 157 HG23 0.27 -0.00 -0.14 -0.04 1.22 1.31 1gk1A1 LEU 158 H -0.11 0.67 0.15 -0.55 8.37 8.53 1gk1A1 LEU 158 HA 0.03 0.07 0.40 -0.75 4.35 4.09 1gk1A1 LEU 158 HB2 -0.11 0.03 0.05 -0.04 1.64 1.57 1gk1A1 LEU 158 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 1gk1A1 LEU 158 HG -0.03 -0.07 0.01 -0.04 1.64 1.51 1gk1A1 LEU 158 HD13 0.08 0.01 -0.00 -0.04 0.93 0.98 1gk1A1 LEU 158 HD23 -0.09 -0.04 0.06 -0.04 0.89 0.78 1gk1A1 GLY 159 H -0.03 0.12 -0.99 -0.55 8.43 6.99 1gk1A1 GLY 159 HA2 -0.02 0.06 0.20 -0.51 4.01 3.75 1gk1A1 GLY 159 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1gk1A1 GLU 160 H -0.06 0.01 -0.48 -0.55 8.60 7.53 1gk1A1 GLU 160 HA -0.03 0.14 0.27 -0.75 4.29 3.91 1gk1A1 GLU 160 HB2 -0.08 -0.07 0.01 -0.04 2.09 1.91 1gk1A1 GLU 160 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.90 1gk1A1 GLU 160 HG2 -0.04 0.06 -0.09 -0.04 2.34 2.24 1gk1A1 GLU 160 HG3 -0.06 0.01 -0.16 -0.04 2.34 2.09