============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 27 0.840 142.393 60.841 198.480 -99.200 -91.000 PHE 29 1.000 139.275 55.655 201.291 -99.200 -91.000 TYR 32 0.840 140.257 65.255 199.223 -99.200 -91.000 HIS 35 0.900 131.932 61.365 192.218 -99.200 -91.000 TRP 36 1.040 133.605 53.319 192.233 -99.200 -91.000 TRP6 36 1.020 135.339 51.829 191.610 -99.200 -91.000 TRP 47 1.040 128.410 59.759 189.073 -99.200 -91.000 TRP6 47 1.020 126.396 59.978 190.285 -99.200 -91.000 TYR 50 0.840 128.432 60.677 196.155 -99.200 -91.000 TYR 54 0.840 133.103 61.722 208.697 -99.200 -91.000 TYR 60 0.840 124.846 52.816 194.480 -99.200 -91.000 PHE 64 1.000 125.343 52.344 185.566 -99.200 -91.000 TYR 80 0.840 137.539 46.615 198.286 -99.200 -91.000 TYR 94 0.840 132.501 48.977 184.634 -99.200 -91.000 TYR 95 0.840 138.429 55.329 183.066 -99.200 -91.000 TYR 101 0.840 132.809 72.682 199.203 -99.200 -91.000 TYR 105 0.840 130.224 69.785 195.655 -99.200 -91.000 TYR 109 0.840 144.993 64.327 191.972 -99.200 -91.000 TRP 110 1.040 139.218 61.261 186.428 -99.200 -91.000 TRP6 110 1.020 137.260 60.443 185.402 -99.200 -91.000 PHE 150 1.000 135.541 19.848 180.524 -99.200 -91.000 TYR 158 0.840 129.082 25.557 182.620 -99.200 -91.000 TRP 161 1.040 122.082 14.508 186.735 -99.200 -91.000 TRP6 161 1.020 121.000 12.872 185.417 -99.200 -91.000 TYR 162 0.840 116.725 21.124 187.175 -99.200 -91.000 TYR 175 0.840 125.258 23.510 192.086 -99.200 -91.000 TRP 176 1.040 129.012 24.493 187.413 -99.200 -91.000 TRP6 176 1.020 129.312 25.900 189.285 -99.200 -91.000 PHE 188 1.000 118.552 11.260 195.226 -99.200 -91.000 PHE 197 1.000 127.488 15.181 181.284 -99.200 -91.000 TYR 212 0.840 115.039 10.696 190.326 -99.200 -91.000 TYR 213 0.840 111.635 15.356 183.807 -99.200 -91.000 TYR 218 0.840 127.758 28.147 178.815 -99.200 -91.000 TYR 219 0.840 125.876 32.767 177.999 -99.200 -91.000 HIS 220 0.900 123.475 29.929 174.683 -99.200 -91.000 TYR 222 0.840 119.201 27.736 181.005 -99.200 -91.000 PHE 224 1.000 114.136 21.168 181.859 -99.200 -91.000 HIS 234 0.900 108.210 -4.781 200.897 -99.200 -91.000 HIS 235 0.900 112.794 -8.914 197.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gkiA1 GLU 23 HA -0.01 -0.06 0.18 -0.75 4.29 3.64 2gkiA1 GLU 23 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 2gkiA1 GLU 23 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 2gkiA1 GLU 23 HG2 -0.02 0.09 -0.14 -0.04 2.34 2.23 2gkiA1 GLU 23 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.26 2gkiA1 VAL 24 H -0.17 0.09 0.10 -0.55 8.24 7.71 2gkiA1 VAL 24 HA -0.13 0.24 0.66 -0.75 4.13 4.14 2gkiA1 VAL 24 HB -1.37 -0.02 0.11 -0.04 2.12 0.80 2gkiA1 VAL 24 HG13 -0.73 -0.03 -0.23 -0.04 0.97 -0.06 2gkiA1 VAL 24 HG23 -0.37 -0.02 -0.05 -0.04 0.95 0.48 2gkiA1 GLN 25 H -0.04 0.46 0.32 -0.55 8.47 8.65 2gkiA1 GLN 25 HA -0.01 0.11 0.71 -0.75 4.36 4.41 2gkiA1 GLN 25 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.05 2gkiA1 GLN 25 HB3 0.01 -0.04 -0.09 -0.04 2.02 1.87 2gkiA1 GLN 25 HG2 0.00 0.14 -0.09 -0.04 2.40 2.41 2gkiA1 GLN 25 HG3 -0.02 0.10 -0.70 -0.04 2.39 1.72 2gkiA1 GLN 25 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.85 2gkiA1 GLN 25 HE22 0.03 0.04 -0.04 -0.04 7.69 7.67 2gkiA1 LEU 26 H 0.05 0.27 0.04 -0.55 8.37 8.19 2gkiA1 LEU 26 HA 0.03 0.25 0.80 -0.75 4.35 4.67 2gkiA1 LEU 26 HB2 0.08 0.12 -0.22 -0.04 1.64 1.57 2gkiA1 LEU 26 HB3 0.02 -0.09 -0.12 -0.04 1.64 1.41 2gkiA1 LEU 26 HG 0.03 -0.00 -0.23 -0.04 1.64 1.40 2gkiA1 LEU 26 HD13 0.11 0.07 -0.39 -0.04 0.93 0.68 2gkiA1 LEU 26 HD23 -0.02 0.00 -0.35 -0.04 0.89 0.47 2gkiA1 GLN 27 H 0.02 0.64 0.16 -0.55 8.47 8.75 2gkiA1 GLN 27 HA 0.05 0.09 0.90 -0.75 4.36 4.65 2gkiA1 GLN 27 HB2 0.02 0.02 0.03 -0.04 2.15 2.17 2gkiA1 GLN 27 HB3 0.02 -0.00 0.22 -0.04 2.02 2.21 2gkiA1 GLN 27 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2gkiA1 GLN 27 HG3 0.04 0.03 -0.17 -0.04 2.39 2.25 2gkiA1 GLN 27 HE21 0.04 0.00 0.05 -0.04 6.97 7.02 2gkiA1 GLN 27 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.64 2gkiA1 GLN 28 H 0.07 0.10 0.24 -0.55 8.47 8.33 2gkiA1 GLN 28 HA 0.11 0.22 0.89 -0.75 4.36 4.82 2gkiA1 GLN 28 HB2 0.10 0.10 -0.01 -0.04 2.15 2.31 2gkiA1 GLN 28 HB3 0.16 0.11 0.12 -0.04 2.02 2.37 2gkiA1 GLN 28 HG2 0.04 0.02 -0.03 -0.04 2.40 2.38 2gkiA1 GLN 28 HG3 0.09 -0.21 0.15 -0.04 2.39 2.38 2gkiA1 GLN 28 HE21 0.29 0.18 -0.06 -0.04 6.97 7.33 2gkiA1 GLN 28 HE22 0.28 0.15 0.00 -0.04 7.69 8.08 2gkiA1 SER 29 H 0.15 0.29 0.24 -0.55 8.46 8.60 2gkiA1 SER 29 HA 0.08 0.05 0.40 -0.75 4.49 4.26 2gkiA1 SER 29 HB2 0.08 0.04 0.19 -0.04 3.95 4.22 2gkiA1 SER 29 HB3 0.13 -0.06 0.22 -0.04 3.93 4.18 2gkiA1 GLY 30 H 0.06 0.02 0.17 -0.55 8.43 8.13 2gkiA1 GLY 30 HA2 0.05 0.10 0.43 -0.51 4.01 4.08 2gkiA1 GLY 30 HA3 0.04 0.02 0.40 -0.51 4.01 3.96 2gkiA1 PRO 31 HA 0.05 0.12 0.67 -0.51 4.44 4.77 2gkiA1 PRO 31 HB2 0.03 0.05 0.02 -0.04 2.28 2.34 2gkiA1 PRO 31 HB3 0.04 -0.05 0.19 -0.04 2.02 2.15 2gkiA1 PRO 31 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 2gkiA1 PRO 31 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2gkiA1 PRO 31 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 2gkiA1 PRO 31 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 2gkiA1 GLU 32 H 0.05 0.97 0.47 -0.55 8.60 9.55 2gkiA1 GLU 32 HA 0.02 0.16 0.96 -0.75 4.29 4.67 2gkiA1 GLU 32 HB2 0.03 -0.05 0.09 -0.04 2.09 2.11 2gkiA1 GLU 32 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 2gkiA1 GLU 32 HG2 0.04 0.11 -0.38 -0.04 2.34 2.07 2gkiA1 GLU 32 HG3 0.01 -0.08 -0.13 -0.04 2.34 2.10 2gkiA1 LEU 33 H 0.02 0.29 0.15 -0.55 8.37 8.28 2gkiA1 LEU 33 HA 0.02 0.21 0.94 -0.75 4.35 4.77 2gkiA1 LEU 33 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 2gkiA1 LEU 33 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 2gkiA1 LEU 33 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 2gkiA1 LEU 33 HD13 0.01 0.05 0.04 -0.04 0.93 0.99 2gkiA1 LEU 33 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2gkiA1 VAL 34 H 0.00 0.72 0.30 -0.55 8.24 8.71 2gkiA1 VAL 34 HA 0.01 0.18 0.95 -0.75 4.13 4.51 2gkiA1 VAL 34 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 2gkiA1 VAL 34 HG13 0.00 -0.00 -0.43 -0.04 0.97 0.50 2gkiA1 VAL 34 HG23 -0.02 0.00 -0.39 -0.04 0.95 0.51 2gkiA1 LYS 35 H 0.00 0.11 0.14 -0.55 8.42 8.12 2gkiA1 LYS 35 HA -0.05 0.27 0.57 -0.75 4.32 4.35 2gkiA1 LYS 35 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2gkiA1 LYS 35 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 2gkiA1 LYS 35 HG2 0.04 -0.06 0.07 -0.04 1.46 1.47 2gkiA1 LYS 35 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 2gkiA1 LYS 35 HD2 0.10 0.02 0.08 -0.04 1.69 1.85 2gkiA1 LYS 35 HD3 0.04 0.22 0.07 -0.04 1.68 1.97 2gkiA1 LYS 35 HE2 0.07 -0.11 0.01 -0.04 2.99 2.92 2gkiA1 LYS 35 HE3 0.07 0.13 -0.00 -0.04 2.99 3.14 2gkiA1 PRO 36 HA -0.19 0.18 0.26 -0.51 4.44 4.18 2gkiA1 PRO 36 HB2 -0.86 -0.04 -0.04 -0.04 2.28 1.31 2gkiA1 PRO 36 HB3 -0.46 0.03 0.04 -0.04 2.02 1.59 2gkiA1 PRO 36 HG2 -1.24 -0.00 -0.07 -0.04 2.03 0.67 2gkiA1 PRO 36 HG3 -0.38 0.07 -0.18 -0.04 2.03 1.50 2gkiA1 PRO 36 HD2 -0.36 0.07 0.04 -0.04 3.68 3.38 2gkiA1 PRO 36 HD3 -0.19 0.20 -0.21 -0.04 3.65 3.41 2gkiA1 GLY 37 H -0.11 0.92 0.16 -0.55 8.43 8.86 2gkiA1 GLY 37 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.70 2gkiA1 GLY 37 HA3 -0.05 0.03 0.41 -0.51 4.01 3.88 2gkiA1 ALA 38 H -0.06 0.40 -0.66 -0.55 8.40 7.53 2gkiA1 ALA 38 HA 0.00 0.10 0.52 -0.75 4.34 4.21 2gkiA1 ALA 38 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2gkiA1 SER 39 H -0.01 0.25 0.16 -0.55 8.46 8.31 2gkiA1 SER 39 HA -0.05 0.14 0.80 -0.75 4.49 4.63 2gkiA1 SER 39 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 2gkiA1 SER 39 HB3 -0.05 0.22 0.09 -0.04 3.93 4.15 2gkiA1 VAL 40 H -0.07 0.30 0.20 -0.55 8.24 8.12 2gkiA1 VAL 40 HA -0.04 0.22 0.95 -0.75 4.13 4.50 2gkiA1 VAL 40 HB -0.05 0.00 -0.07 -0.04 2.12 1.96 2gkiA1 VAL 40 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 2gkiA1 VAL 40 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 2gkiA1 LYS 41 H -0.05 0.21 0.06 -0.55 8.42 8.09 2gkiA1 LYS 41 HA -0.12 0.34 1.02 -0.75 4.32 4.81 2gkiA1 LYS 41 HB2 -0.10 0.03 -0.14 -0.04 1.87 1.61 2gkiA1 LYS 41 HB3 -0.09 -0.05 0.09 -0.04 1.79 1.69 2gkiA1 LYS 41 HG2 -0.09 0.04 -0.28 -0.04 1.46 1.09 2gkiA1 LYS 41 HG3 -0.11 0.02 -0.22 -0.04 1.46 1.10 2gkiA1 LYS 41 HD2 -0.17 0.00 -0.12 -0.04 1.69 1.36 2gkiA1 LYS 41 HD3 -0.23 -0.03 -0.08 -0.04 1.68 1.30 2gkiA1 LYS 41 HE2 -0.86 0.00 -0.17 -0.04 2.99 1.92 2gkiA1 LYS 41 HE3 -0.28 0.01 -0.18 -0.04 2.99 2.50 2gkiA1 MET 42 H -0.11 0.31 0.21 -0.55 8.47 8.33 2gkiA1 MET 42 HA 0.08 0.13 0.77 -0.75 4.52 4.74 2gkiA1 MET 42 HB2 0.18 0.03 0.11 -0.04 2.15 2.43 2gkiA1 MET 42 HB3 0.05 0.02 0.02 -0.04 2.03 2.08 2gkiA1 MET 42 HG2 -0.22 0.05 0.09 -0.04 2.63 2.51 2gkiA1 MET 42 HG3 0.04 -0.00 -0.18 -0.04 2.56 2.37 2gkiA1 MET 42 HE3 -0.33 -0.00 -0.13 -0.04 2.10 1.59 2gkiA1 SER 43 H 0.20 0.06 0.28 -0.55 8.46 8.45 2gkiA1 SER 43 HA 0.32 0.37 1.09 -0.75 4.49 5.52 2gkiA1 SER 43 HB2 0.12 -0.01 0.07 -0.04 3.95 4.09 2gkiA1 SER 43 HB3 0.41 0.04 -0.05 -0.04 3.93 4.30 2gkiA1 CYS 44 H 0.03 0.31 0.17 -0.55 8.50 8.46 2gkiA1 CYS 44 HA 0.07 0.17 0.59 -0.75 4.58 4.65 2gkiA1 CYS 44 HB2 0.07 0.05 -0.23 -0.04 2.97 2.82 2gkiA1 CYS 44 HB3 0.16 -0.02 0.12 -0.04 2.97 3.19 2gkiA1 LYS 45 H 0.01 0.68 0.30 -0.55 8.42 8.86 2gkiA1 LYS 45 HA -0.12 0.28 1.28 -0.75 4.32 5.00 2gkiA1 LYS 45 HB2 -0.05 -0.09 0.10 -0.04 1.87 1.79 2gkiA1 LYS 45 HB3 -0.03 -0.07 0.24 -0.04 1.79 1.89 2gkiA1 LYS 45 HG2 -0.09 0.06 -0.13 -0.04 1.46 1.26 2gkiA1 LYS 45 HG3 -0.15 0.29 0.14 -0.04 1.46 1.71 2gkiA1 LYS 45 HD2 -0.04 -0.08 0.02 -0.04 1.69 1.55 2gkiA1 LYS 45 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.59 2gkiA1 LYS 45 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.85 2gkiA1 LYS 45 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.87 2gkiA1 ALA 46 H -0.14 0.60 0.42 -0.55 8.40 8.74 2gkiA1 ALA 46 HA 0.02 0.23 0.81 -0.75 4.34 4.64 2gkiA1 ALA 46 HB3 0.00 -0.04 0.08 -0.04 1.41 1.41 2gkiA1 SER 47 H -0.04 0.30 0.38 -0.55 8.46 8.56 2gkiA1 SER 47 HA -0.13 0.05 0.70 -0.75 4.49 4.35 2gkiA1 SER 47 HB2 -0.05 -0.06 0.13 -0.04 3.95 3.93 2gkiA1 SER 47 HB3 -0.06 0.12 -0.16 -0.04 3.93 3.79 2gkiA1 GLY 48 H -0.06 0.13 0.16 -0.55 8.43 8.12 2gkiA1 GLY 48 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2gkiA1 GLY 48 HA3 -0.03 0.35 0.30 -0.51 4.01 4.13 2gkiA1 TYR 49 H -0.11 0.19 -0.18 -0.55 8.29 7.64 2gkiA1 TYR 49 HA 0.00 0.07 0.43 -0.75 4.56 4.31 2gkiA1 TYR 49 HB2 -0.20 -0.01 0.01 -0.04 3.06 2.81 2gkiA1 TYR 49 HB3 -0.21 0.15 -0.44 -0.04 2.98 2.43 2gkiA1 TYR 49 HD2 -0.07 0.07 -0.41 -0.04 7.15 6.70 2gkiA1 TYR 49 HE2 0.00 0.06 -0.15 -0.04 6.85 6.72 2gkiA1 THR 50 H 0.29 0.18 0.05 -0.55 8.28 8.26 2gkiA1 THR 50 HA 0.07 0.08 0.49 -0.75 4.39 4.28 2gkiA1 THR 50 HB 0.15 -0.08 0.10 -0.04 4.32 4.45 2gkiA1 THR 50 HG23 0.08 0.03 0.03 -0.04 1.22 1.33 2gkiA1 PHE 51 H -0.00 0.29 0.31 -0.55 8.34 8.38 2gkiA1 PHE 51 HA -0.36 0.09 0.27 -0.75 4.62 3.86 2gkiA1 PHE 51 HB2 -0.23 0.12 0.19 -0.04 3.15 3.19 2gkiA1 PHE 51 HB3 -0.06 -0.04 0.13 -0.04 3.06 3.05 2gkiA1 PHE 51 HD2 -0.09 0.01 -0.04 -0.04 7.28 7.13 2gkiA1 PHE 51 HE2 0.01 -0.03 -0.21 -0.04 7.38 7.12 2gkiA1 PHE 51 HZ 0.02 0.03 -0.31 -0.04 7.32 7.02 2gkiA1 THR 52 H 0.14 0.05 -0.33 -0.55 8.28 7.58 2gkiA1 THR 52 HA -0.13 0.11 0.63 -0.75 4.39 4.24 2gkiA1 THR 52 HB 0.21 0.02 0.01 -0.04 4.32 4.51 2gkiA1 THR 52 HG23 0.13 -0.02 -0.26 -0.04 1.22 1.03 2gkiA1 SER 53 H 0.20 0.74 -0.07 -0.55 8.46 8.79 2gkiA1 SER 53 HA -0.11 0.07 0.56 -0.75 4.49 4.26 2gkiA1 SER 53 HB2 0.17 0.09 0.08 -0.04 3.95 4.24 2gkiA1 SER 53 HB3 -0.35 -0.05 0.11 -0.04 3.93 3.60 2gkiA1 TYR 54 H 0.31 0.32 -0.23 -0.55 8.29 8.14 2gkiA1 TYR 54 HA -0.04 0.09 0.94 -0.75 4.56 4.79 2gkiA1 TYR 54 HB2 -0.15 0.00 -0.03 -0.04 3.06 2.85 2gkiA1 TYR 54 HB3 -0.12 0.31 0.13 -0.04 2.98 3.26 2gkiA1 TYR 54 HD2 0.05 0.06 -0.10 -0.04 7.15 7.12 2gkiA1 TYR 54 HE2 0.05 -0.08 -0.06 -0.04 6.85 6.73 2gkiA1 VAL 55 H 0.01 0.09 0.16 -0.55 8.24 7.96 2gkiA1 VAL 55 HA -0.03 0.15 0.67 -0.75 4.13 4.17 2gkiA1 VAL 55 HB -0.09 0.03 -0.01 -0.04 2.12 2.01 2gkiA1 VAL 55 HG13 -0.15 -0.02 -0.03 -0.04 0.97 0.73 2gkiA1 VAL 55 HG23 -0.34 -0.01 -0.19 -0.04 0.95 0.37 2gkiA1 MET 56 H 0.01 0.49 0.38 -0.55 8.47 8.80 2gkiA1 MET 56 HA -0.05 0.20 1.02 -0.75 4.52 4.94 2gkiA1 MET 56 HB2 0.03 0.05 -0.05 -0.04 2.15 2.14 2gkiA1 MET 56 HB3 0.11 -0.07 0.18 -0.04 2.03 2.21 2gkiA1 MET 56 HG2 0.05 -0.04 -0.06 -0.04 2.63 2.54 2gkiA1 MET 56 HG3 -0.32 0.11 -0.10 -0.04 2.56 2.21 2gkiA1 MET 56 HE3 0.21 0.01 -0.13 -0.04 2.10 2.15 2gkiA1 HIS 57 H -0.02 0.89 0.40 -0.55 8.41 9.13 2gkiA1 HIS 57 HA 0.25 0.25 1.09 -0.75 4.63 5.47 2gkiA1 HIS 57 HB2 -0.15 0.01 0.01 -0.04 3.26 3.09 2gkiA1 HIS 57 HB3 0.25 -0.05 0.04 -0.04 3.20 3.40 2gkiA1 HIS 57 HD2 -0.10 0.06 -0.18 -0.04 6.97 6.71 2gkiA1 HIS 57 HE1 -0.18 0.01 -0.13 -0.04 7.75 7.41 2gkiA1 TRP 58 H 0.26 0.36 0.36 -0.55 7.97 8.40 2gkiA1 TRP 58 HA 0.07 0.42 1.04 -0.75 4.62 5.39 2gkiA1 TRP 58 HB2 -0.11 -0.09 0.08 -0.04 3.23 3.07 2gkiA1 TRP 58 HB3 0.01 0.03 -0.04 -0.04 3.23 3.19 2gkiA1 TRP 58 HD1 -0.04 -0.00 -0.33 -0.04 7.22 6.81 2gkiA1 TRP 58 HE1 0.03 -0.04 -0.21 -0.04 10.20 9.94 2gkiA1 TRP 58 HE3 0.11 0.04 -0.24 -0.04 7.59 7.46 2gkiA1 TRP 58 HZ2 0.03 0.01 -0.52 -0.04 7.44 6.93 2gkiA1 TRP 58 HZ3 0.08 0.02 -0.27 -0.04 7.13 6.91 2gkiA1 TRP 58 HH2 0.06 0.05 -0.48 -0.04 7.19 6.78 2gkiA1 VAL 59 H 0.25 0.59 0.26 -0.55 8.24 8.79 2gkiA1 VAL 59 HA 0.18 0.22 1.15 -0.75 4.13 4.92 2gkiA1 VAL 59 HB 0.48 -0.04 0.00 -0.04 2.12 2.52 2gkiA1 VAL 59 HG13 0.34 0.04 -0.19 -0.04 0.97 1.11 2gkiA1 VAL 59 HG23 0.15 -0.02 -0.22 -0.04 0.95 0.81 2gkiA1 LYS 60 H 0.11 0.72 0.37 -0.55 8.42 9.07 2gkiA1 LYS 60 HA -0.13 0.26 1.02 -0.75 4.32 4.72 2gkiA1 LYS 60 HB2 0.16 -0.03 -0.07 -0.04 1.87 1.89 2gkiA1 LYS 60 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 2gkiA1 LYS 60 HG2 -0.03 -0.04 -0.44 -0.04 1.46 0.90 2gkiA1 LYS 60 HG3 -0.46 0.04 -0.18 -0.04 1.46 0.82 2gkiA1 LYS 60 HD2 0.56 -0.03 -0.12 -0.04 1.69 2.06 2gkiA1 LYS 60 HD3 0.36 -0.05 -0.12 -0.04 1.68 1.83 2gkiA1 LYS 60 HE2 0.09 -0.03 -0.19 -0.04 2.99 2.82 2gkiA1 LYS 60 HE3 0.23 0.03 -0.21 -0.04 2.99 3.01 2gkiA1 GLN 61 H -0.18 0.69 0.24 -0.55 8.47 8.67 2gkiA1 GLN 61 HA 0.06 0.32 0.97 -0.75 4.36 4.96 2gkiA1 GLN 61 HB2 0.23 -0.11 -0.20 -0.04 2.15 2.03 2gkiA1 GLN 61 HB3 0.14 -0.07 0.10 -0.04 2.02 2.15 2gkiA1 GLN 61 HG2 0.06 -0.00 -0.38 -0.04 2.40 2.04 2gkiA1 GLN 61 HG3 0.07 0.31 -0.25 -0.04 2.39 2.49 2gkiA1 GLN 61 HE21 0.01 -0.11 -0.09 -0.04 6.97 6.73 2gkiA1 GLN 61 HE22 0.04 0.15 -0.10 -0.04 7.69 7.74 2gkiA1 LYS 62 H 0.03 0.17 -0.01 -0.55 8.42 8.05 2gkiA1 LYS 62 HA -0.02 0.16 0.63 -0.75 4.32 4.34 2gkiA1 LYS 62 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 2gkiA1 LYS 62 HB3 0.02 -0.04 0.01 -0.04 1.79 1.73 2gkiA1 LYS 62 HG2 0.02 0.04 -0.08 -0.04 1.46 1.39 2gkiA1 LYS 62 HG3 0.06 -0.05 -0.02 -0.04 1.46 1.41 2gkiA1 LYS 62 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 2gkiA1 LYS 62 HD3 0.04 0.19 -0.03 -0.04 1.68 1.84 2gkiA1 LYS 62 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 2gkiA1 LYS 62 HE3 0.03 -0.06 0.02 -0.04 2.99 2.94 2gkiA1 PRO 63 HA 0.01 0.05 0.33 -0.51 4.44 4.31 2gkiA1 PRO 63 HB2 0.01 -0.16 0.09 -0.04 2.28 2.19 2gkiA1 PRO 63 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2gkiA1 PRO 63 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 2gkiA1 PRO 63 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2gkiA1 PRO 63 HD2 0.00 0.16 0.18 -0.04 3.68 3.98 2gkiA1 PRO 63 HD3 -0.02 0.10 0.30 -0.04 3.65 3.99 2gkiA1 GLY 64 H 0.01 0.01 0.08 -0.55 8.43 7.99 2gkiA1 GLY 64 HA2 0.01 0.07 0.51 -0.51 4.01 4.09 2gkiA1 GLY 64 HA3 0.01 -0.08 0.35 -0.51 4.01 3.78 2gkiA1 GLN 65 H 0.02 0.10 -0.08 -0.55 8.47 7.97 2gkiA1 GLN 65 HA 0.02 0.01 0.43 -0.75 4.36 4.07 2gkiA1 GLN 65 HB2 0.04 0.09 0.10 -0.04 2.15 2.33 2gkiA1 GLN 65 HB3 0.04 -0.18 0.17 -0.04 2.02 2.02 2gkiA1 GLN 65 HG2 0.03 -0.02 0.03 -0.04 2.40 2.39 2gkiA1 GLN 65 HG3 0.02 -0.10 0.02 -0.04 2.39 2.29 2gkiA1 GLN 65 HE21 0.04 -0.00 0.01 -0.04 6.97 6.97 2gkiA1 GLN 65 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 2gkiA1 GLY 66 H 0.04 -0.01 0.11 -0.55 8.43 8.02 2gkiA1 GLY 66 HA2 0.03 0.16 0.48 -0.51 4.01 4.17 2gkiA1 GLY 66 HA3 0.04 -0.04 0.39 -0.51 4.01 3.89 2gkiA1 LEU 67 H 0.06 0.07 0.16 -0.55 8.37 8.12 2gkiA1 LEU 67 HA 0.14 0.26 0.71 -0.75 4.35 4.70 2gkiA1 LEU 67 HB2 0.11 -0.05 0.06 -0.04 1.64 1.72 2gkiA1 LEU 67 HB3 0.20 -0.03 -0.06 -0.04 1.64 1.71 2gkiA1 LEU 67 HG 0.02 -0.02 -0.04 -0.04 1.64 1.55 2gkiA1 LEU 67 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 2gkiA1 LEU 67 HD23 0.10 0.03 -0.15 -0.04 0.89 0.82 2gkiA1 GLU 68 H 0.17 0.44 0.28 -0.55 8.60 8.94 2gkiA1 GLU 68 HA 0.19 0.10 0.89 -0.75 4.29 4.72 2gkiA1 GLU 68 HB2 0.16 0.03 -0.14 -0.04 2.09 2.10 2gkiA1 GLU 68 HB3 0.15 -0.00 0.13 -0.04 1.99 2.23 2gkiA1 GLU 68 HG2 0.22 0.08 -0.16 -0.04 2.34 2.44 2gkiA1 GLU 68 HG3 0.24 -0.03 0.07 -0.04 2.34 2.57 2gkiA1 TRP 69 H 0.34 0.15 0.14 -0.55 7.97 8.06 2gkiA1 TRP 69 HA 0.05 0.11 0.74 -0.75 4.62 4.76 2gkiA1 TRP 69 HB2 0.06 0.02 0.05 -0.04 3.23 3.32 2gkiA1 TRP 69 HB3 0.07 -0.01 0.10 -0.04 3.23 3.35 2gkiA1 TRP 69 HD1 0.06 0.02 -0.03 -0.04 7.22 7.23 2gkiA1 TRP 69 HE1 0.74 0.03 -0.13 -0.04 10.20 10.79 2gkiA1 TRP 69 HE3 0.10 -0.02 -0.14 -0.04 7.59 7.49 2gkiA1 TRP 69 HZ2 0.44 -0.02 -0.18 -0.04 7.44 7.64 2gkiA1 TRP 69 HZ3 0.09 0.01 -0.24 -0.04 7.13 6.96 2gkiA1 TRP 69 HH2 0.08 -0.01 -0.29 -0.04 7.19 6.92 2gkiA1 ILE 70 H -0.49 0.59 0.48 -0.55 8.25 8.28 2gkiA1 ILE 70 HA -0.87 0.14 0.92 -0.75 4.18 3.61 2gkiA1 ILE 70 HB -0.22 0.15 0.18 -0.04 1.89 1.95 2gkiA1 ILE 70 HG12 -1.64 -0.00 -0.09 -0.04 1.49 -0.28 2gkiA1 ILE 70 HG13 -0.48 -0.00 -0.18 -0.04 1.21 0.50 2gkiA1 ILE 70 HG23 -0.25 -0.02 -0.14 -0.04 0.93 0.47 2gkiA1 ILE 70 HD13 0.11 -0.01 -0.24 -0.04 0.88 0.69 2gkiA1 GLY 71 H -0.90 0.25 0.38 -0.55 8.43 7.62 2gkiA1 GLY 71 HA2 -1.73 -0.00 0.28 -0.51 4.01 2.05 2gkiA1 GLY 71 HA3 -0.79 0.21 0.78 -0.51 4.01 3.70 2gkiA1 TYR 72 H -0.51 0.54 0.39 -0.55 8.29 8.16 2gkiA1 TYR 72 HA 0.03 0.30 0.95 -0.75 4.56 5.08 2gkiA1 TYR 72 HB2 -0.36 0.03 -0.08 -0.04 3.06 2.61 2gkiA1 TYR 72 HB3 -0.39 -0.05 -0.22 -0.04 2.98 2.28 2gkiA1 TYR 72 HD2 0.27 0.01 -0.35 -0.04 7.15 7.03 2gkiA1 TYR 72 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 2gkiA1 ILE 73 H 0.17 0.55 0.38 -0.55 8.25 8.80 2gkiA1 ILE 73 HA -0.01 0.30 0.91 -0.75 4.18 4.63 2gkiA1 ILE 73 HB 0.06 0.00 -0.17 -0.04 1.89 1.74 2gkiA1 ILE 73 HG12 0.13 -0.05 -0.37 -0.04 1.49 1.17 2gkiA1 ILE 73 HG13 0.08 -0.06 -0.55 -0.04 1.21 0.64 2gkiA1 ILE 73 HG23 0.23 0.04 0.06 -0.04 0.93 1.21 2gkiA1 ILE 73 HD13 0.05 0.06 -0.27 -0.04 0.88 0.67 2gkiA1 ASN 74 H 0.09 0.89 0.16 -0.55 8.53 9.12 2gkiA1 ASN 74 HA 0.06 0.18 0.85 -0.75 4.76 5.11 2gkiA1 ASN 74 HB2 0.19 0.06 -0.02 -0.04 2.88 3.07 2gkiA1 ASN 74 HB3 0.11 -0.19 0.18 -0.04 2.79 2.85 2gkiA1 ASN 74 HD21 0.04 0.05 -0.05 -0.04 7.03 7.03 2gkiA1 ASN 74 HD22 0.10 0.02 -0.06 -0.04 7.74 7.76 2gkiA1 PRO 75 HA 0.04 0.00 0.31 -0.51 4.44 4.28 2gkiA1 PRO 75 HB2 -0.30 -0.01 0.05 -0.04 2.28 1.99 2gkiA1 PRO 75 HB3 -0.41 -0.07 -0.09 -0.04 2.02 1.41 2gkiA1 PRO 75 HG2 -0.95 0.35 0.10 -0.04 2.03 1.49 2gkiA1 PRO 75 HG3 -0.41 -0.06 -0.02 -0.04 2.03 1.50 2gkiA1 PRO 75 HD2 -0.11 0.20 0.19 -0.04 3.68 3.93 2gkiA1 PRO 75 HD3 -0.06 0.45 0.17 -0.04 3.65 4.17 2gkiA1 TYR 76 H 0.11 0.22 -0.18 -0.55 8.29 7.89 2gkiA1 TYR 76 HA 0.01 0.00 0.36 -0.75 4.56 4.18 2gkiA1 TYR 76 HB2 -0.02 0.23 0.14 -0.04 3.06 3.37 2gkiA1 TYR 76 HB3 -0.01 -0.08 0.04 -0.04 2.98 2.89 2gkiA1 TYR 76 HD2 0.00 -0.04 -0.08 -0.04 7.15 6.99 2gkiA1 TYR 76 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2gkiA1 ASN 77 H 0.11 0.17 -0.20 -0.55 8.53 8.06 2gkiA1 ASN 77 HA -0.13 0.27 0.98 -0.75 4.76 5.12 2gkiA1 ASN 77 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 2gkiA1 ASN 77 HB3 0.12 -0.01 -0.11 -0.04 2.79 2.75 2gkiA1 ASN 77 HD21 0.07 -0.05 -0.01 -0.04 7.03 6.99 2gkiA1 ASN 77 HD22 0.05 0.06 0.02 -0.04 7.74 7.83 2gkiA1 ASP 78 H 0.04 0.40 -0.01 -0.55 8.40 8.27 2gkiA1 ASP 78 HA 0.05 -0.07 0.20 -0.75 4.63 4.06 2gkiA1 ASP 78 HB2 0.02 0.15 -0.11 -0.04 2.71 2.73 2gkiA1 ASP 78 HB3 0.04 -0.04 0.18 -0.04 2.70 2.84 2gkiA1 GLY 79 H 0.06 -0.04 -0.45 -0.55 8.43 7.45 2gkiA1 GLY 79 HA2 0.02 0.18 0.66 -0.51 4.01 4.37 2gkiA1 GLY 79 HA3 0.04 -0.01 0.25 -0.51 4.01 3.77 2gkiA1 THR 80 H -0.04 0.26 0.20 -0.55 8.28 8.15 2gkiA1 THR 80 HA -0.31 0.14 0.86 -0.75 4.39 4.33 2gkiA1 THR 80 HB -0.51 0.10 0.04 -0.04 4.32 3.91 2gkiA1 THR 80 HG23 -0.06 -0.01 -0.36 -0.04 1.22 0.75 2gkiA1 LYS 81 H -0.93 0.38 0.29 -0.55 8.42 7.61 2gkiA1 LYS 81 HA -0.14 0.17 0.91 -0.75 4.32 4.51 2gkiA1 LYS 81 HB2 -0.53 -0.04 -0.05 -0.04 1.87 1.21 2gkiA1 LYS 81 HB3 -0.15 -0.05 -0.01 -0.04 1.79 1.54 2gkiA1 LYS 81 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 2gkiA1 LYS 81 HG3 0.18 -0.02 -0.03 -0.04 1.46 1.56 2gkiA1 LYS 81 HD2 0.33 0.01 -0.12 -0.04 1.69 1.88 2gkiA1 LYS 81 HD3 0.10 -0.11 0.18 -0.04 1.68 1.81 2gkiA1 LYS 81 HE2 0.19 -0.03 -0.01 -0.04 2.99 3.09 2gkiA1 LYS 81 HE3 0.17 0.03 0.05 -0.04 2.99 3.21 2gkiA1 TYR 82 H 0.07 0.20 0.17 -0.55 8.29 8.18 2gkiA1 TYR 82 HA -0.38 0.23 1.17 -0.75 4.56 4.81 2gkiA1 TYR 82 HB2 -0.06 -0.05 -0.04 -0.04 3.06 2.88 2gkiA1 TYR 82 HB3 -0.09 0.12 -0.14 -0.04 2.98 2.83 2gkiA1 TYR 82 HD2 -0.12 0.03 -0.12 -0.04 7.15 6.90 2gkiA1 TYR 82 HE2 -0.11 -0.04 -0.21 -0.04 6.85 6.45 2gkiA1 ASN 83 H -0.30 0.91 0.29 -0.55 8.53 8.88 2gkiA1 ASN 83 HA 0.27 0.03 0.59 -0.75 4.76 4.89 2gkiA1 ASN 83 HB2 0.08 -0.02 -0.04 -0.04 2.88 2.86 2gkiA1 ASN 83 HB3 -0.10 0.13 0.28 -0.04 2.79 3.05 2gkiA1 ASN 83 HD21 0.36 -0.08 0.04 -0.04 7.03 7.32 2gkiA1 ASN 83 HD22 0.25 0.65 0.20 -0.04 7.74 8.80 2gkiA1 GLU 84 H 0.17 0.18 0.16 -0.55 8.60 8.56 2gkiA1 GLU 84 HA 0.08 0.06 0.30 -0.75 4.29 3.97 2gkiA1 GLU 84 HB2 0.10 0.02 0.18 -0.04 2.09 2.35 2gkiA1 GLU 84 HB3 0.08 -0.03 0.09 -0.04 1.99 2.10 2gkiA1 GLU 84 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 2gkiA1 GLU 84 HG3 0.03 0.04 -0.08 -0.04 2.34 2.29 2gkiA1 LYS 85 H 0.14 0.03 -0.28 -0.55 8.42 7.75 2gkiA1 LYS 85 HA -0.04 0.06 0.34 -0.75 4.32 3.92 2gkiA1 LYS 85 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 2gkiA1 LYS 85 HB3 0.20 0.00 0.02 -0.04 1.79 1.98 2gkiA1 LYS 85 HG2 -0.71 0.04 -0.21 -0.04 1.46 0.53 2gkiA1 LYS 85 HG3 -0.20 0.00 0.06 -0.04 1.46 1.29 2gkiA1 LYS 85 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 2gkiA1 LYS 85 HD3 0.16 0.00 -0.03 -0.04 1.68 1.77 2gkiA1 LYS 85 HE2 -0.22 0.02 -0.05 -0.04 2.99 2.69 2gkiA1 LYS 85 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.80 2gkiA1 PHE 86 H 0.28 0.70 -0.23 -0.55 8.34 8.54 2gkiA1 PHE 86 HA -0.04 0.21 0.85 -0.75 4.62 4.89 2gkiA1 PHE 86 HB2 -0.02 0.12 0.16 -0.04 3.15 3.38 2gkiA1 PHE 86 HB3 -0.03 -0.18 0.22 -0.04 3.06 3.03 2gkiA1 PHE 86 HD2 0.02 -0.04 -0.01 -0.04 7.28 7.21 2gkiA1 PHE 86 HE2 0.11 -0.00 -0.08 -0.04 7.38 7.36 2gkiA1 PHE 86 HZ 0.09 0.00 -0.10 -0.04 7.32 7.27 2gkiA1 LYS 87 H -0.02 0.62 -0.12 -0.55 8.42 8.34 2gkiA1 LYS 87 HA -0.30 0.03 0.59 -0.75 4.32 3.89 2gkiA1 LYS 87 HB2 -0.06 0.17 0.21 -0.04 1.87 2.15 2gkiA1 LYS 87 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.64 2gkiA1 LYS 87 HG2 -0.20 -0.02 0.01 -0.04 1.46 1.20 2gkiA1 LYS 87 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 2gkiA1 LYS 87 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 2gkiA1 LYS 87 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 2gkiA1 LYS 87 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2gkiA1 LYS 87 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2gkiA1 GLY 88 H -0.21 0.22 0.19 -0.55 8.43 8.08 2gkiA1 GLY 88 HA2 -0.11 -0.01 0.28 -0.51 4.01 3.65 2gkiA1 GLY 88 HA3 -0.10 0.17 0.70 -0.51 4.01 4.28 2gkiA1 LYS 89 H -0.10 0.33 -0.18 -0.55 8.42 7.91 2gkiA1 LYS 89 HA -0.07 0.22 0.94 -0.75 4.32 4.66 2gkiA1 LYS 89 HB2 -0.10 0.05 -0.11 -0.04 1.87 1.68 2gkiA1 LYS 89 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 2gkiA1 LYS 89 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2gkiA1 LYS 89 HG3 0.06 -0.06 -0.25 -0.04 1.46 1.17 2gkiA1 LYS 89 HD2 -0.01 -0.12 -0.06 -0.04 1.69 1.45 2gkiA1 LYS 89 HD3 -0.05 0.08 0.15 -0.04 1.68 1.83 2gkiA1 LYS 89 HE2 -0.08 0.04 -0.04 -0.04 2.99 2.86 2gkiA1 LYS 89 HE3 -0.06 -0.09 -0.06 -0.04 2.99 2.74 2gkiA1 ALA 90 H 0.02 0.45 0.29 -0.55 8.40 8.62 2gkiA1 ALA 90 HA -0.08 0.24 0.74 -0.75 4.34 4.48 2gkiA1 ALA 90 HB3 0.06 -0.01 -0.00 -0.04 1.41 1.41 2gkiA1 THR 91 H -0.12 0.09 0.11 -0.55 8.28 7.81 2gkiA1 THR 91 HA 0.03 0.12 0.83 -0.75 4.39 4.62 2gkiA1 THR 91 HB -0.08 -0.03 0.16 -0.04 4.32 4.32 2gkiA1 THR 91 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.05 2gkiA1 LEU 92 H 0.29 0.11 0.01 -0.55 8.37 8.24 2gkiA1 LEU 92 HA -0.18 0.29 0.69 -0.75 4.35 4.39 2gkiA1 LEU 92 HB2 -0.13 0.01 -0.13 -0.04 1.64 1.35 2gkiA1 LEU 92 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2gkiA1 LEU 92 HG -0.15 -0.03 -0.15 -0.04 1.64 1.27 2gkiA1 LEU 92 HD13 -0.23 0.02 -0.36 -0.04 0.93 0.31 2gkiA1 LEU 92 HD23 -0.50 -0.01 -0.22 -0.04 0.89 0.12 2gkiA1 THR 93 H 0.07 0.40 0.32 -0.55 8.28 8.53 2gkiA1 THR 93 HA 0.08 0.06 0.47 -0.75 4.39 4.26 2gkiA1 THR 93 HB 0.07 0.11 0.05 -0.04 4.32 4.50 2gkiA1 THR 93 HG23 0.07 -0.01 -0.43 -0.04 1.22 0.82 2gkiA1 SER 94 H 0.13 0.24 0.20 -0.55 8.46 8.49 2gkiA1 SER 94 HA 0.15 0.29 1.04 -0.75 4.49 5.22 2gkiA1 SER 94 HB2 0.48 -0.00 0.04 -0.04 3.95 4.43 2gkiA1 SER 94 HB3 0.22 -0.02 -0.20 -0.04 3.93 3.89 2gkiA1 ASP 95 H 0.08 0.44 0.14 -0.55 8.40 8.52 2gkiA1 ASP 95 HA 0.09 0.15 0.80 -0.75 4.63 4.92 2gkiA1 ASP 95 HB2 0.17 0.14 -0.13 -0.04 2.71 2.85 2gkiA1 ASP 95 HB3 -0.02 0.03 0.14 -0.04 2.70 2.80 2gkiA1 LYS 96 H 0.12 0.28 0.06 -0.55 8.42 8.33 2gkiA1 LYS 96 HA 0.23 0.02 0.36 -0.75 4.32 4.18 2gkiA1 LYS 96 HB2 0.07 0.01 0.12 -0.04 1.87 2.02 2gkiA1 LYS 96 HB3 0.11 0.04 -0.01 -0.04 1.79 1.88 2gkiA1 LYS 96 HG2 0.09 0.08 -0.02 -0.04 1.46 1.57 2gkiA1 LYS 96 HG3 0.26 -0.08 -0.05 -0.04 1.46 1.54 2gkiA1 LYS 96 HD2 0.12 0.36 0.03 -0.04 1.69 2.17 2gkiA1 LYS 96 HD3 0.18 -0.23 0.03 -0.04 1.68 1.62 2gkiA1 LYS 96 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 2gkiA1 LYS 96 HE3 0.05 -0.08 0.05 -0.04 2.99 2.97 2gkiA1 SER 97 H 0.01 0.07 -0.22 -0.55 8.46 7.77 2gkiA1 SER 97 HA -0.02 0.07 0.37 -0.75 4.49 4.16 2gkiA1 SER 97 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2gkiA1 SER 97 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2gkiA1 SER 98 H -0.11 0.24 -0.22 -0.55 8.46 7.82 2gkiA1 SER 98 HA -0.11 0.24 0.94 -0.75 4.49 4.80 2gkiA1 SER 98 HB2 -0.08 0.03 0.12 -0.04 3.95 3.98 2gkiA1 SER 98 HB3 -0.04 -0.04 -0.03 -0.04 3.93 3.77 2gkiA1 SER 99 H -0.38 0.34 -0.16 -0.55 8.46 7.71 2gkiA1 SER 99 HA -1.90 -0.08 0.35 -0.75 4.49 2.10 2gkiA1 SER 99 HB2 -0.33 0.23 0.02 -0.04 3.95 3.83 2gkiA1 SER 99 HB3 -0.47 -0.08 0.29 -0.04 3.93 3.63 2gkiA1 THR 100 H -0.65 0.20 -0.07 -0.55 8.28 7.21 2gkiA1 THR 100 HA -0.30 0.38 1.23 -0.75 4.39 4.95 2gkiA1 THR 100 HB -0.34 -0.12 -0.04 -0.04 4.32 3.78 2gkiA1 THR 100 HG23 -0.66 -0.03 -0.24 -0.04 1.22 0.25 2gkiA1 ALA 101 H -0.02 0.62 0.38 -0.55 8.40 8.83 2gkiA1 ALA 101 HA 0.14 0.16 1.06 -0.75 4.34 4.94 2gkiA1 ALA 101 HB3 0.41 -0.01 0.06 -0.04 1.41 1.82 2gkiA1 TYR 102 H 0.18 0.80 0.37 -0.55 8.29 9.09 2gkiA1 TYR 102 HA 0.08 0.30 1.07 -0.75 4.56 5.25 2gkiA1 TYR 102 HB2 -0.01 -0.05 -0.09 -0.04 3.06 2.87 2gkiA1 TYR 102 HB3 -0.06 0.06 -0.08 -0.04 2.98 2.86 2gkiA1 TYR 102 HD2 0.04 0.08 -0.22 -0.04 7.15 7.00 2gkiA1 TYR 102 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 2gkiA1 MET 103 H -0.23 0.61 0.25 -0.55 8.47 8.55 2gkiA1 MET 103 HA -0.49 0.26 0.77 -0.75 4.52 4.31 2gkiA1 MET 103 HB2 -2.39 0.01 -0.21 -0.04 2.15 -0.48 2gkiA1 MET 103 HB3 -1.18 -0.04 -0.04 -0.04 2.03 0.74 2gkiA1 MET 103 HG2 -0.48 0.01 -0.37 -0.04 2.63 1.75 2gkiA1 MET 103 HG3 -0.57 -0.06 -0.15 -0.04 2.56 1.74 2gkiA1 MET 103 HE3 -0.16 -0.01 -0.15 -0.04 2.10 1.74 2gkiA1 GLU 104 H -0.22 0.22 0.15 -0.55 8.60 8.21 2gkiA1 GLU 104 HA -0.17 0.27 1.24 -0.75 4.29 4.87 2gkiA1 GLU 104 HB2 -0.11 -0.04 -0.10 -0.04 2.09 1.80 2gkiA1 GLU 104 HB3 -0.11 -0.01 0.11 -0.04 1.99 1.94 2gkiA1 GLU 104 HG2 -0.09 -0.02 -0.40 -0.04 2.34 1.79 2gkiA1 GLU 104 HG3 -0.09 0.21 -0.12 -0.04 2.34 2.29 2gkiA1 LEU 105 H -0.17 0.33 0.20 -0.55 8.37 8.19 2gkiA1 LEU 105 HA -0.11 0.30 0.69 -0.75 4.35 4.47 2gkiA1 LEU 105 HB2 -0.14 -0.13 0.07 -0.04 1.64 1.40 2gkiA1 LEU 105 HB3 -0.10 0.04 -0.05 -0.04 1.64 1.48 2gkiA1 LEU 105 HG -0.34 -0.08 -0.16 -0.04 1.64 1.01 2gkiA1 LEU 105 HD13 -0.59 0.00 -0.11 -0.04 0.93 0.20 2gkiA1 LEU 105 HD23 -0.19 0.02 -0.18 -0.04 0.89 0.49 2gkiA1 SER 106 H -0.07 0.39 0.25 -0.55 8.46 8.48 2gkiA1 SER 106 HA -0.06 0.09 0.98 -0.75 4.49 4.75 2gkiA1 SER 106 HB2 -0.06 -0.04 -0.02 -0.04 3.95 3.79 2gkiA1 SER 106 HB3 -0.07 -0.01 -0.14 -0.04 3.93 3.67 2gkiA1 SER 107 H -0.05 0.17 0.01 -0.55 8.46 8.05 2gkiA1 SER 107 HA -0.05 0.14 0.26 -0.75 4.49 4.09 2gkiA1 SER 107 HB2 -0.05 -0.02 -0.07 -0.04 3.95 3.77 2gkiA1 SER 107 HB3 -0.05 0.16 0.06 -0.04 3.93 4.06 2gkiA1 LEU 108 H -0.05 0.79 -0.18 -0.55 8.37 8.38 2gkiA1 LEU 108 HA -0.04 0.01 0.21 -0.75 4.35 3.78 2gkiA1 LEU 108 HB2 -0.05 -0.04 -0.13 -0.04 1.64 1.38 2gkiA1 LEU 108 HB3 -0.04 0.03 -0.23 -0.04 1.64 1.36 2gkiA1 LEU 108 HG -0.05 0.08 -0.28 -0.04 1.64 1.35 2gkiA1 LEU 108 HD13 -0.04 -0.05 -0.40 -0.04 0.93 0.40 2gkiA1 LEU 108 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 2gkiA1 THR 109 H -0.03 0.12 0.13 -0.55 8.28 7.95 2gkiA1 THR 109 HA -0.08 0.16 0.79 -0.75 4.39 4.50 2gkiA1 THR 109 HB -0.04 0.17 0.08 -0.04 4.32 4.48 2gkiA1 THR 109 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.09 2gkiA1 SER 110 H -0.05 0.17 0.18 -0.55 8.46 8.22 2gkiA1 SER 110 HA -0.03 0.24 0.59 -0.75 4.49 4.53 2gkiA1 SER 110 HB2 -0.01 0.06 0.13 -0.04 3.95 4.08 2gkiA1 SER 110 HB3 -0.04 0.02 0.16 -0.04 3.93 4.03 2gkiA1 GLU 111 H -0.01 0.06 -0.04 -0.55 8.60 8.06 2gkiA1 GLU 111 HA 0.02 0.14 0.40 -0.75 4.29 4.09 2gkiA1 GLU 111 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.04 2gkiA1 GLU 111 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 2gkiA1 GLU 111 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 2gkiA1 GLU 111 HG3 -0.00 -0.12 0.08 -0.04 2.34 2.25 2gkiA1 ASP 112 H 0.03 0.19 -1.09 -0.55 8.40 6.98 2gkiA1 ASP 112 HA 0.16 0.17 0.63 -0.75 4.63 4.83 2gkiA1 ASP 112 HB2 0.04 0.17 -0.06 -0.04 2.71 2.82 2gkiA1 ASP 112 HB3 0.10 -0.01 -0.01 -0.04 2.70 2.74 2gkiA1 SER 113 H 0.05 0.41 -0.09 -0.55 8.46 8.29 2gkiA1 SER 113 HA 0.09 0.32 0.68 -0.75 4.49 4.82 2gkiA1 SER 113 HB2 0.02 0.05 0.29 -0.04 3.95 4.27 2gkiA1 SER 113 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 2gkiA1 ALA 114 H 0.09 0.45 0.44 -0.55 8.40 8.83 2gkiA1 ALA 114 HA -0.06 0.04 0.48 -0.75 4.34 4.05 2gkiA1 ALA 114 HB3 -0.23 0.04 -0.40 -0.04 1.41 0.77 2gkiA1 VAL 115 H -0.19 0.71 0.29 -0.55 8.24 8.51 2gkiA1 VAL 115 HA -0.11 0.19 0.90 -0.75 4.13 4.36 2gkiA1 VAL 115 HB -0.21 -0.01 0.08 -0.04 2.12 1.93 2gkiA1 VAL 115 HG13 -0.37 -0.01 -0.17 -0.04 0.97 0.39 2gkiA1 VAL 115 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 2gkiA1 TYR 116 H 0.04 0.62 0.34 -0.55 8.29 8.74 2gkiA1 TYR 116 HA 0.11 0.35 1.17 -0.75 4.56 5.43 2gkiA1 TYR 116 HB2 0.16 -0.02 0.13 -0.04 3.06 3.29 2gkiA1 TYR 116 HB3 0.33 -0.01 -0.05 -0.04 2.98 3.21 2gkiA1 TYR 116 HD2 0.09 0.05 -0.12 -0.04 7.15 7.12 2gkiA1 TYR 116 HE2 0.08 0.04 -0.07 -0.04 6.85 6.86 2gkiA1 TYR 117 H 0.37 0.69 0.34 -0.55 8.29 9.15 2gkiA1 TYR 117 HA 0.14 0.08 0.94 -0.75 4.56 4.97 2gkiA1 TYR 117 HB2 0.32 -0.08 -0.02 -0.04 3.06 3.24 2gkiA1 TYR 117 HB3 0.33 0.04 -0.02 -0.04 2.98 3.28 2gkiA1 TYR 117 HD2 0.25 0.07 -0.25 -0.04 7.15 7.18 2gkiA1 TYR 117 HE2 0.07 0.10 -0.18 -0.04 6.85 6.80 2gkiA1 CYS 118 H -0.10 0.14 0.25 -0.55 8.50 8.24 2gkiA1 CYS 118 HA -1.10 0.46 0.99 -0.75 4.58 4.17 2gkiA1 CYS 118 HB2 -0.99 0.05 0.02 -0.04 2.97 2.01 2gkiA1 CYS 118 HB3 -2.21 0.03 -0.05 -0.04 2.97 0.69 2gkiA1 ALA 119 H -0.46 0.50 0.22 -0.55 8.40 8.12 2gkiA1 ALA 119 HA -0.39 0.25 0.89 -0.75 4.34 4.33 2gkiA1 ALA 119 HB3 -1.33 0.00 -0.18 -0.04 1.41 -0.14 2gkiA1 ARG 120 H -0.19 0.55 0.21 -0.55 8.46 8.48 2gkiA1 ARG 120 HA -0.07 0.24 0.83 -0.75 4.34 4.59 2gkiA1 ARG 120 HB2 -0.18 0.01 0.02 -0.04 1.90 1.71 2gkiA1 ARG 120 HB3 -0.16 -0.13 0.15 -0.04 1.80 1.61 2gkiA1 ARG 120 HG2 -0.13 0.21 -0.19 -0.04 1.67 1.52 2gkiA1 ARG 120 HG3 -0.70 0.01 -0.09 -0.04 1.67 0.84 2gkiA1 ARG 120 HD2 -0.26 -0.12 -0.08 -0.04 3.22 2.73 2gkiA1 ARG 120 HD3 -0.27 -0.03 -0.31 -0.04 3.22 2.57 2gkiA1 GLY 121 H 0.07 0.41 0.14 -0.55 8.43 8.50 2gkiA1 GLY 121 HA2 0.00 0.27 0.65 -0.51 4.01 4.42 2gkiA1 GLY 121 HA3 0.21 -0.01 0.20 -0.51 4.01 3.90 2gkiA1 ALA 122 H 0.03 0.68 0.04 -0.55 8.40 8.61 2gkiA1 ALA 122 HA 0.16 0.17 0.99 -0.75 4.34 4.91 2gkiA1 ALA 122 HB3 0.10 0.02 -0.10 -0.04 1.41 1.39 2gkiA1 TYR 123 H 0.07 0.27 0.15 -0.55 8.29 8.23 2gkiA1 TYR 123 HA -0.66 0.07 0.47 -0.75 4.56 3.68 2gkiA1 TYR 123 HB2 -0.13 0.07 0.14 -0.04 3.06 3.09 2gkiA1 TYR 123 HB3 -0.18 -0.02 0.18 -0.04 2.98 2.93 2gkiA1 TYR 123 HD2 -0.26 -0.01 -0.06 -0.04 7.15 6.79 2gkiA1 TYR 123 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 2gkiA1 LYS 124 H 0.03 0.13 -0.01 -0.55 8.42 8.02 2gkiA1 LYS 124 HA -0.14 0.09 0.33 -0.75 4.32 3.85 2gkiA1 LYS 124 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 2gkiA1 LYS 124 HB3 0.03 0.01 0.11 -0.04 1.79 1.89 2gkiA1 LYS 124 HG2 0.07 -0.14 -0.03 -0.04 1.46 1.32 2gkiA1 LYS 124 HG3 0.03 0.07 -0.26 -0.04 1.46 1.27 2gkiA1 LYS 124 HD2 0.05 0.04 -0.02 -0.04 1.69 1.72 2gkiA1 LYS 124 HD3 0.07 -0.00 0.01 -0.04 1.68 1.71 2gkiA1 LYS 124 HE2 0.19 0.02 -0.03 -0.04 2.99 3.14 2gkiA1 LYS 124 HE3 0.39 -0.03 -0.05 -0.04 2.99 3.26 2gkiA1 ARG 125 H -0.17 0.08 -1.53 -0.55 8.46 6.29 2gkiA1 ARG 125 HA -0.12 0.23 0.84 -0.75 4.34 4.54 2gkiA1 ARG 125 HB2 -0.04 -0.12 -0.21 -0.04 1.90 1.48 2gkiA1 ARG 125 HB3 -0.07 0.02 0.02 -0.04 1.80 1.73 2gkiA1 ARG 125 HG2 -0.07 0.00 -0.06 -0.04 1.67 1.50 2gkiA1 ARG 125 HG3 -0.07 0.04 0.04 -0.04 1.67 1.63 2gkiA1 ARG 125 HD2 -0.05 -0.04 -0.10 -0.04 3.22 2.99 2gkiA1 ARG 125 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.09 2gkiA1 GLY 126 H -0.37 0.44 0.02 -0.55 8.43 7.97 2gkiA1 GLY 126 HA2 -0.35 0.03 0.36 -0.51 4.01 3.54 2gkiA1 GLY 126 HA3 -0.16 0.06 0.42 -0.51 4.01 3.82 2gkiA1 TYR 127 H -0.41 0.24 -0.02 -0.55 8.29 7.56 2gkiA1 TYR 127 HA -0.05 -0.10 0.04 -0.75 4.56 3.69 2gkiA1 TYR 127 HB2 -0.10 0.26 -0.13 -0.04 3.06 3.04 2gkiA1 TYR 127 HB3 -0.10 -0.05 0.07 -0.04 2.98 2.85 2gkiA1 TYR 127 HD2 -0.04 0.02 -0.15 -0.04 7.15 6.93 2gkiA1 TYR 127 HE2 0.08 -0.00 -0.04 -0.04 6.85 6.85 2gkiA1 ALA 128 H -0.06 0.33 -0.82 -0.55 8.40 7.30 2gkiA1 ALA 128 HA -0.07 0.03 0.33 -0.75 4.34 3.88 2gkiA1 ALA 128 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2gkiA1 MET 129 H -0.02 0.14 0.03 -0.55 8.47 8.08 2gkiA1 MET 129 HA -0.15 0.21 0.72 -0.75 4.52 4.54 2gkiA1 MET 129 HB2 0.06 -0.01 0.05 -0.04 2.15 2.21 2gkiA1 MET 129 HB3 -0.65 0.01 -0.19 -0.04 2.03 1.15 2gkiA1 MET 129 HG2 -0.51 0.00 -0.33 -0.04 2.63 1.75 2gkiA1 MET 129 HG3 -0.40 0.00 -0.23 -0.04 2.56 1.89 2gkiA1 MET 129 HE3 -0.46 -0.00 -0.12 -0.04 2.10 1.48 2gkiA1 ASP 130 H -0.06 0.33 0.17 -0.55 8.40 8.30 2gkiA1 ASP 130 HA -0.13 0.01 0.30 -0.75 4.63 4.06 2gkiA1 ASP 130 HB2 -0.03 0.14 0.08 -0.04 2.71 2.86 2gkiA1 ASP 130 HB3 0.20 -0.03 0.02 -0.04 2.70 2.85 2gkiA1 TYR 131 H 0.10 0.11 0.09 -0.55 8.29 8.05 2gkiA1 TYR 131 HA 0.17 0.24 0.89 -0.75 4.56 5.10 2gkiA1 TYR 131 HB2 -0.07 -0.10 -0.04 -0.04 3.06 2.81 2gkiA1 TYR 131 HB3 0.04 0.10 -0.03 -0.04 2.98 3.05 2gkiA1 TYR 131 HD2 -0.08 -0.02 -0.05 -0.04 7.15 6.96 2gkiA1 TYR 131 HE2 -0.07 0.00 -0.03 -0.04 6.85 6.71 2gkiA1 TRP 132 H 0.43 0.23 0.17 -0.55 7.97 8.25 2gkiA1 TRP 132 HA -0.01 0.14 1.11 -0.75 4.62 5.10 2gkiA1 TRP 132 HB2 -0.06 0.01 0.05 -0.04 3.23 3.20 2gkiA1 TRP 132 HB3 -0.07 0.09 0.06 -0.04 3.23 3.27 2gkiA1 TRP 132 HD1 -0.09 -0.06 -0.40 -0.04 7.22 6.63 2gkiA1 TRP 132 HE1 -0.11 0.23 -0.13 -0.04 10.20 10.14 2gkiA1 TRP 132 HE3 -0.38 0.04 -0.12 -0.04 7.59 7.09 2gkiA1 TRP 132 HZ2 -0.10 -0.02 -0.09 -0.04 7.44 7.19 2gkiA1 TRP 132 HZ3 -0.17 -0.02 -0.14 -0.04 7.13 6.75 2gkiA1 TRP 132 HH2 -0.06 -0.04 -0.12 -0.04 7.19 6.92 2gkiA1 GLY 133 H 0.17 0.49 0.37 -0.55 8.43 8.92 2gkiA1 GLY 133 HA2 0.12 0.34 0.72 -0.51 4.01 4.68 2gkiA1 GLY 133 HA3 0.11 -0.12 0.42 -0.51 4.01 3.91 2gkiA1 GLN 134 H 0.13 0.13 0.29 -0.55 8.47 8.48 2gkiA1 GLN 134 HA 0.20 0.12 0.54 -0.75 4.36 4.46 2gkiA1 GLN 134 HB2 0.10 -0.00 0.17 -0.04 2.15 2.38 2gkiA1 GLN 134 HB3 0.10 -0.01 0.20 -0.04 2.02 2.27 2gkiA1 GLN 134 HG2 0.09 0.29 -0.19 -0.04 2.40 2.55 2gkiA1 GLN 134 HG3 0.07 -0.01 0.03 -0.04 2.39 2.43 2gkiA1 GLN 134 HE21 0.06 0.04 0.14 -0.04 6.97 7.16 2gkiA1 GLN 134 HE22 0.06 0.01 0.05 -0.04 7.69 7.77 2gkiA1 GLY 135 H 0.16 -0.14 -0.20 -0.55 8.43 7.70 2gkiA1 GLY 135 HA2 -0.12 0.12 0.31 -0.51 4.01 3.81 2gkiA1 GLY 135 HA3 -0.29 0.17 0.60 -0.51 4.01 3.97 2gkiA1 THR 136 H 0.03 0.58 0.33 -0.55 8.28 8.66 2gkiA1 THR 136 HA 0.07 0.25 0.89 -0.75 4.39 4.85 2gkiA1 THR 136 HB 0.22 -0.08 0.14 -0.04 4.32 4.56 2gkiA1 THR 136 HG23 0.11 0.02 -0.23 -0.04 1.22 1.08 2gkiA1 SER 137 H 0.05 0.17 0.11 -0.55 8.46 8.25 2gkiA1 SER 137 HA 0.05 0.20 0.87 -0.75 4.49 4.86 2gkiA1 SER 137 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 2gkiA1 SER 137 HB3 0.04 -0.06 0.18 -0.04 3.93 4.05 2gkiA1 VAL 138 H 0.13 0.63 0.38 -0.55 8.24 8.82 2gkiA1 VAL 138 HA 0.07 0.24 1.13 -0.75 4.13 4.82 2gkiA1 VAL 138 HB 0.36 0.08 0.21 -0.04 2.12 2.74 2gkiA1 VAL 138 HG13 0.06 -0.03 -0.26 -0.04 0.97 0.69 2gkiA1 VAL 138 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.78 2gkiA1 THR 139 H 0.04 0.80 0.33 -0.55 8.28 8.90 2gkiA1 THR 139 HA 0.03 0.12 1.01 -0.75 4.39 4.80 2gkiA1 THR 139 HB 0.02 -0.06 0.06 -0.04 4.32 4.29 2gkiA1 THR 139 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 2gkiA1 VAL 140 H 0.01 0.20 0.09 -0.55 8.24 7.99 2gkiA1 VAL 140 HA -0.02 0.37 0.86 -0.75 4.13 4.58 2gkiA1 VAL 140 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 2gkiA1 VAL 140 HG13 -0.10 -0.01 -0.53 -0.04 0.97 0.29 2gkiA1 VAL 140 HG23 -0.00 0.00 -0.31 -0.04 0.95 0.60 2gkiA1 SER 141 H -0.02 0.54 0.22 -0.55 8.46 8.66 2gkiA1 SER 141 HA -0.03 0.12 0.75 -0.75 4.49 4.58 2gkiA1 SER 141 HB2 0.00 0.05 -0.20 -0.04 3.95 3.76 2gkiA1 SER 141 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 2gkiA1 SER 142 H 0.06 0.16 0.05 -0.55 8.46 8.19 2gkiA1 SER 142 HA 0.21 0.09 0.22 -0.75 4.49 4.26 2gkiA1 SER 142 HB2 0.34 0.03 0.09 -0.04 3.95 4.36 2gkiA1 SER 142 HB3 0.11 0.01 0.08 -0.04 3.93 4.10 2gkiA1 ASP 159 HA 0.00 -0.05 0.14 -0.75 4.63 3.96 2gkiA1 ASP 159 HB2 0.00 -0.01 0.06 -0.04 2.71 2.73 2gkiA1 ASP 159 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 2gkiA1 LEU 160 H -0.01 0.07 0.09 -0.55 8.37 7.98 2gkiA1 LEU 160 HA -0.00 0.13 0.75 -0.75 4.35 4.47 2gkiA1 LEU 160 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 2gkiA1 LEU 160 HB3 -0.03 0.01 0.04 -0.04 1.64 1.61 2gkiA1 LEU 160 HG -0.00 -0.21 0.11 -0.04 1.64 1.49 2gkiA1 LEU 160 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.86 2gkiA1 LEU 160 HD23 -0.03 0.00 -0.34 -0.04 0.89 0.49 2gkiA1 VAL 161 H 0.01 0.04 0.24 -0.55 8.24 7.98 2gkiA1 VAL 161 HA 0.01 0.23 1.00 -0.75 4.13 4.62 2gkiA1 VAL 161 HB 0.02 -0.05 0.14 -0.04 2.12 2.19 2gkiA1 VAL 161 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.71 2gkiA1 VAL 161 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 2gkiA1 MET 162 H 0.02 0.28 0.09 -0.55 8.47 8.31 2gkiA1 MET 162 HA 0.03 0.28 1.02 -0.75 4.52 5.09 2gkiA1 MET 162 HB2 0.03 0.14 -0.14 -0.04 2.15 2.14 2gkiA1 MET 162 HB3 0.01 -0.05 -0.16 -0.04 2.03 1.79 2gkiA1 MET 162 HG2 -0.03 -0.06 -0.25 -0.04 2.63 2.25 2gkiA1 MET 162 HG3 -0.06 0.07 -0.17 -0.04 2.56 2.37 2gkiA1 MET 162 HE3 -0.11 -0.02 -0.22 -0.04 2.10 1.71 2gkiA1 SER 163 H 0.05 0.77 0.33 -0.55 8.46 9.06 2gkiA1 SER 163 HA 0.06 0.12 1.02 -0.75 4.49 4.93 2gkiA1 SER 163 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 2gkiA1 SER 163 HB3 0.04 0.01 -0.03 -0.04 3.93 3.92 2gkiA1 GLN 164 H 0.08 0.25 0.22 -0.55 8.47 8.47 2gkiA1 GLN 164 HA 0.11 0.05 0.68 -0.75 4.36 4.45 2gkiA1 GLN 164 HB2 0.20 0.59 0.25 -0.04 2.15 3.15 2gkiA1 GLN 164 HB3 0.10 -0.12 0.02 -0.04 2.02 1.97 2gkiA1 GLN 164 HG2 0.11 -0.27 0.08 -0.04 2.40 2.28 2gkiA1 GLN 164 HG3 0.12 0.22 -0.03 -0.04 2.39 2.65 2gkiA1 GLN 164 HE21 0.54 -0.00 -0.16 -0.04 6.97 7.30 2gkiA1 GLN 164 HE22 0.33 0.30 -0.10 -0.04 7.69 8.18 2gkiA1 SER 165 H 0.10 0.18 0.08 -0.55 8.46 8.28 2gkiA1 SER 165 HA 0.07 0.26 0.52 -0.75 4.49 4.59 2gkiA1 SER 165 HB2 0.04 -0.11 0.13 -0.04 3.95 3.97 2gkiA1 SER 165 HB3 0.05 0.01 -0.16 -0.04 3.93 3.79 2gkiA1 PRO 166 HA 0.04 0.02 0.42 -0.51 4.44 4.40 2gkiA1 PRO 166 HB2 0.02 0.06 0.09 -0.04 2.28 2.41 2gkiA1 PRO 166 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 2gkiA1 PRO 166 HG2 0.02 0.00 -0.11 -0.04 2.03 1.90 2gkiA1 PRO 166 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 2gkiA1 PRO 166 HD2 0.03 0.10 0.35 -0.04 3.68 4.12 2gkiA1 PRO 166 HD3 0.02 0.12 0.34 -0.04 3.65 4.09 2gkiA1 SER 167 H 0.03 0.11 0.23 -0.55 8.46 8.28 2gkiA1 SER 167 HA 0.04 0.23 0.57 -0.75 4.49 4.57 2gkiA1 SER 167 HB2 0.03 -0.02 0.21 -0.04 3.95 4.12 2gkiA1 SER 167 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 2gkiA1 SER 168 H 0.02 0.12 -0.14 -0.55 8.46 7.92 2gkiA1 SER 168 HA 0.02 0.24 0.45 -0.75 4.49 4.46 2gkiA1 SER 168 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 2gkiA1 SER 168 HB3 0.02 0.13 0.20 -0.04 3.93 4.24 2gkiA1 LEU 169 H 0.02 0.66 0.32 -0.55 8.37 8.82 2gkiA1 LEU 169 HA 0.00 0.04 0.60 -0.75 4.35 4.24 2gkiA1 LEU 169 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 2gkiA1 LEU 169 HB3 -0.00 0.03 -0.24 -0.04 1.64 1.38 2gkiA1 LEU 169 HG -0.02 -0.02 -0.32 -0.04 1.64 1.24 2gkiA1 LEU 169 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2gkiA1 LEU 169 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.81 2gkiA1 ALA 170 H -0.00 0.18 0.18 -0.55 8.40 8.21 2gkiA1 ALA 170 HA 0.00 0.26 0.85 -0.75 4.34 4.69 2gkiA1 ALA 170 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 2gkiA1 VAL 171 H -0.01 0.54 0.30 -0.55 8.24 8.52 2gkiA1 VAL 171 HA -0.02 0.14 0.87 -0.75 4.13 4.36 2gkiA1 VAL 171 HB -0.03 0.03 -0.10 -0.04 2.12 1.98 2gkiA1 VAL 171 HG13 -0.04 -0.00 -0.34 -0.04 0.97 0.55 2gkiA1 VAL 171 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.59 2gkiA1 SER 172 H -0.01 0.16 0.08 -0.55 8.46 8.15 2gkiA1 SER 172 HA 0.00 0.08 0.41 -0.75 4.49 4.23 2gkiA1 SER 172 HB2 0.04 -0.02 0.09 -0.04 3.95 4.02 2gkiA1 SER 172 HB3 0.10 0.07 -0.13 -0.04 3.93 3.93 2gkiA1 ALA 173 H -0.01 0.60 0.24 -0.55 8.40 8.69 2gkiA1 ALA 173 HA -0.03 0.02 0.24 -0.75 4.34 3.82 2gkiA1 ALA 173 HB3 -0.06 -0.03 0.11 -0.04 1.41 1.39 2gkiA1 GLY 174 H -0.04 0.63 0.16 -0.55 8.43 8.64 2gkiA1 GLY 174 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.79 2gkiA1 GLY 174 HA3 -0.02 0.07 0.66 -0.51 4.01 4.22 2gkiA1 GLU 175 H -0.02 0.59 -0.35 -0.55 8.60 8.28 2gkiA1 GLU 175 HA -0.03 0.01 0.41 -0.75 4.29 3.92 2gkiA1 GLU 175 HB2 -0.03 -0.04 -0.08 -0.04 2.09 1.90 2gkiA1 GLU 175 HB3 -0.03 0.01 0.11 -0.04 1.99 2.05 2gkiA1 GLU 175 HG2 0.01 0.25 0.01 -0.04 2.34 2.57 2gkiA1 GLU 175 HG3 0.00 -0.21 0.08 -0.04 2.34 2.18 2gkiA1 LYS 176 H -0.05 0.04 0.22 -0.55 8.42 8.08 2gkiA1 LYS 176 HA -0.10 0.38 0.75 -0.75 4.32 4.60 2gkiA1 LYS 176 HB2 -0.06 0.07 0.21 -0.04 1.87 2.04 2gkiA1 LYS 176 HB3 -0.06 -0.15 0.12 -0.04 1.79 1.66 2gkiA1 LYS 176 HG2 -0.09 -0.05 -0.28 -0.04 1.46 1.01 2gkiA1 LYS 176 HG3 -0.11 0.18 -0.03 -0.04 1.46 1.46 2gkiA1 LYS 176 HD2 -0.07 -0.03 -0.10 -0.04 1.69 1.44 2gkiA1 LYS 176 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 2gkiA1 LYS 176 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.82 2gkiA1 LYS 176 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2gkiA1 VAL 177 H -0.14 0.56 0.24 -0.55 8.24 8.35 2gkiA1 VAL 177 HA -0.09 0.17 0.89 -0.75 4.13 4.34 2gkiA1 VAL 177 HB -0.20 -0.08 0.01 -0.04 2.12 1.80 2gkiA1 VAL 177 HG13 -0.14 0.01 -0.16 -0.04 0.97 0.64 2gkiA1 VAL 177 HG23 -0.10 0.02 -0.26 -0.04 0.95 0.57 2gkiA1 THR 178 H -0.08 0.23 0.11 -0.55 8.28 7.98 2gkiA1 THR 178 HA -0.12 0.24 0.91 -0.75 4.39 4.67 2gkiA1 THR 178 HB -0.05 -0.05 0.01 -0.04 4.32 4.20 2gkiA1 THR 178 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.90 2gkiA1 MET 179 H -0.14 0.67 0.28 -0.55 8.47 8.73 2gkiA1 MET 179 HA 0.01 0.20 1.02 -0.75 4.52 4.99 2gkiA1 MET 179 HB2 -0.21 -0.06 0.07 -0.04 2.15 1.90 2gkiA1 MET 179 HB3 0.10 0.09 -0.02 -0.04 2.03 2.16 2gkiA1 MET 179 HG2 -0.03 0.06 -0.13 -0.04 2.63 2.49 2gkiA1 MET 179 HG3 -0.15 -0.12 -0.39 -0.04 2.56 1.85 2gkiA1 MET 179 HE3 -0.59 0.01 -0.23 -0.04 2.10 1.25 2gkiA1 SER 180 H 0.12 0.78 0.43 -0.55 8.46 9.24 2gkiA1 SER 180 HA 0.22 0.27 1.10 -0.75 4.49 5.33 2gkiA1 SER 180 HB2 0.09 -0.02 0.02 -0.04 3.95 4.00 2gkiA1 SER 180 HB3 0.10 0.09 0.16 -0.04 3.93 4.23 2gkiA1 CYS 181 H 0.25 0.51 0.34 -0.55 8.50 9.05 2gkiA1 CYS 181 HA 0.14 0.09 0.74 -0.75 4.58 4.80 2gkiA1 CYS 181 HB2 0.06 0.05 -0.17 -0.04 2.97 2.87 2gkiA1 CYS 181 HB3 0.25 -0.02 -0.09 -0.04 2.97 3.07 2gkiA1 LYS 182 H 0.09 0.82 0.40 -0.55 8.42 9.17 2gkiA1 LYS 182 HA 0.15 0.38 1.10 -0.75 4.32 5.20 2gkiA1 LYS 182 HB2 0.06 -0.05 0.07 -0.04 1.87 1.91 2gkiA1 LYS 182 HB3 0.05 0.05 0.02 -0.04 1.79 1.87 2gkiA1 LYS 182 HG2 0.06 0.05 -0.04 -0.04 1.46 1.49 2gkiA1 LYS 182 HG3 0.09 -0.12 -0.36 -0.04 1.46 1.03 2gkiA1 LYS 182 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.60 2gkiA1 LYS 182 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 2gkiA1 LYS 182 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 2gkiA1 LYS 182 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 2gkiA1 SER 183 H 0.14 0.54 0.33 -0.55 8.46 8.92 2gkiA1 SER 183 HA 0.05 0.31 1.11 -0.75 4.49 5.20 2gkiA1 SER 183 HB2 0.05 -0.08 0.11 -0.04 3.95 3.99 2gkiA1 SER 183 HB3 0.08 -0.07 0.02 -0.04 3.93 3.92 2gkiA1 SER 184 H 0.03 0.36 0.37 -0.55 8.46 8.66 2gkiA1 SER 184 HA 0.02 0.07 0.46 -0.75 4.49 4.28 2gkiA1 SER 184 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 2gkiA1 SER 184 HB3 0.02 0.04 0.21 -0.04 3.93 4.16 2gkiA1 GLN 185 H 0.03 0.09 -0.19 -0.55 8.47 7.85 2gkiA1 GLN 185 HA 0.02 0.16 0.83 -0.75 4.36 4.61 2gkiA1 GLN 185 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.06 2gkiA1 GLN 185 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 2gkiA1 GLN 185 HG2 0.00 0.05 -0.08 -0.04 2.40 2.33 2gkiA1 GLN 185 HG3 0.01 -0.10 -0.49 -0.04 2.39 1.77 2gkiA1 GLN 185 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2gkiA1 GLN 185 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 2gkiA1 SER 186 H 0.04 0.10 0.09 -0.55 8.46 8.14 2gkiA1 SER 186 HA 0.12 0.23 0.19 -0.75 4.49 4.27 2gkiA1 SER 186 HB2 0.07 0.01 0.05 -0.04 3.95 4.04 2gkiA1 SER 186 HB3 0.08 0.04 0.14 -0.04 3.93 4.15 2gkiA1 LEU 187 H 0.27 0.69 0.29 -0.55 8.37 9.08 2gkiA1 LEU 187 HA 0.08 0.20 0.73 -0.75 4.35 4.60 2gkiA1 LEU 187 HB2 0.20 -0.08 -0.03 -0.04 1.64 1.69 2gkiA1 LEU 187 HB3 0.09 0.03 0.11 -0.04 1.64 1.83 2gkiA1 LEU 187 HG 0.22 0.14 0.06 -0.04 1.64 2.03 2gkiA1 LEU 187 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 2gkiA1 LEU 187 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 2gkiA1 PHE 188 H 0.27 0.07 -0.34 -0.55 8.34 7.79 2gkiA1 PHE 188 HA 0.16 0.26 0.94 -0.75 4.62 5.22 2gkiA1 PHE 188 HB2 0.11 -0.20 0.03 -0.04 3.15 3.05 2gkiA1 PHE 188 HB3 0.06 -0.00 0.05 -0.04 3.06 3.13 2gkiA1 PHE 188 HD2 0.06 -0.02 -0.30 -0.04 7.28 6.98 2gkiA1 PHE 188 HE2 0.02 0.11 -0.36 -0.04 7.38 7.11 2gkiA1 PHE 188 HZ 0.01 0.09 -0.09 -0.04 7.32 7.29 2gkiA1 ASN 189 H -0.30 0.73 0.25 -0.55 8.53 8.66 2gkiA1 ASN 189 HA -0.18 0.15 0.83 -0.75 4.76 4.80 2gkiA1 ASN 189 HB2 0.14 0.12 0.06 -0.04 2.88 3.16 2gkiA1 ASN 189 HB3 0.16 -0.02 0.26 -0.04 2.79 3.16 2gkiA1 ASN 189 HD21 0.08 0.14 0.05 -0.04 7.03 7.27 2gkiA1 ASN 189 HD22 0.06 0.08 0.04 -0.04 7.74 7.88 2gkiA1 SER 190 H -0.25 0.27 0.10 -0.55 8.46 8.03 2gkiA1 SER 190 HA -0.37 0.10 0.37 -0.75 4.49 3.83 2gkiA1 SER 190 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 2gkiA1 SER 190 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 2gkiA1 ARG 191 H -0.11 0.01 -0.24 -0.55 8.46 7.57 2gkiA1 ARG 191 HA -0.03 0.11 0.42 -0.75 4.34 4.09 2gkiA1 ARG 191 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 2gkiA1 ARG 191 HB3 -0.01 -0.10 0.13 -0.04 1.80 1.77 2gkiA1 ARG 191 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 2gkiA1 ARG 191 HG3 0.01 0.05 -0.27 -0.04 1.67 1.42 2gkiA1 ARG 191 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 2gkiA1 ARG 191 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2gkiA1 THR 192 H -0.02 0.02 -0.03 -0.55 8.28 7.71 2gkiA1 THR 192 HA -0.03 0.15 0.49 -0.75 4.39 4.26 2gkiA1 THR 192 HB 0.08 -0.00 0.09 -0.04 4.32 4.45 2gkiA1 THR 192 HG23 0.23 -0.07 0.01 -0.04 1.22 1.35 2gkiA1 ARG 193 H -0.21 0.24 -0.45 -0.55 8.46 7.48 2gkiA1 ARG 193 HA -0.32 -0.03 0.26 -0.75 4.34 3.49 2gkiA1 ARG 193 HB2 -0.01 0.20 -0.18 -0.04 1.90 1.87 2gkiA1 ARG 193 HB3 0.13 -0.09 0.21 -0.04 1.80 2.01 2gkiA1 ARG 193 HG2 -0.02 0.32 -0.13 -0.04 1.67 1.80 2gkiA1 ARG 193 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 2gkiA1 ARG 193 HD2 0.37 -0.09 0.03 -0.04 3.22 3.49 2gkiA1 ARG 193 HD3 0.12 -0.01 0.04 -0.04 3.22 3.33 2gkiA1 LYS 194 H -0.17 0.12 -0.03 -0.55 8.42 7.78 2gkiA1 LYS 194 HA 0.01 0.23 0.89 -0.75 4.32 4.70 2gkiA1 LYS 194 HB2 -0.29 -0.10 -0.06 -0.04 1.87 1.39 2gkiA1 LYS 194 HB3 -0.63 0.00 -0.04 -0.04 1.79 1.08 2gkiA1 LYS 194 HG2 -0.62 0.03 0.02 -0.04 1.46 0.85 2gkiA1 LYS 194 HG3 -0.34 0.25 -0.36 -0.04 1.46 0.96 2gkiA1 LYS 194 HD2 -0.50 -0.06 -0.04 -0.04 1.69 1.05 2gkiA1 LYS 194 HD3 -2.40 -0.05 -0.02 -0.04 1.68 -0.82 2gkiA1 LYS 194 HE2 -0.54 0.09 0.00 -0.04 2.99 2.50 2gkiA1 LYS 194 HE3 -0.97 -0.04 0.00 -0.04 2.99 1.94 2gkiA1 ASN 195 H 0.10 0.30 0.12 -0.55 8.53 8.50 2gkiA1 ASN 195 HA 0.32 0.29 0.93 -0.75 4.76 5.55 2gkiA1 ASN 195 HB2 0.26 0.11 -0.00 -0.04 2.88 3.20 2gkiA1 ASN 195 HB3 0.28 -0.00 -0.19 -0.04 2.79 2.83 2gkiA1 ASN 195 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.93 2gkiA1 ASN 195 HD22 0.23 0.12 -0.01 -0.04 7.74 8.04 2gkiA1 TYR 196 H 0.32 0.67 0.24 -0.55 8.29 8.97 2gkiA1 TYR 196 HA 0.22 0.05 0.76 -0.75 4.56 4.84 2gkiA1 TYR 196 HB2 0.12 -0.02 0.22 -0.04 3.06 3.34 2gkiA1 TYR 196 HB3 0.14 0.45 0.23 -0.04 2.98 3.77 2gkiA1 TYR 196 HD2 0.18 0.12 0.06 -0.04 7.15 7.48 2gkiA1 TYR 196 HE2 0.36 -0.04 0.00 -0.04 6.85 7.12 2gkiA1 LEU 197 H -0.06 0.41 0.12 -0.55 8.37 8.29 2gkiA1 LEU 197 HA -0.23 0.28 0.99 -0.75 4.35 4.64 2gkiA1 LEU 197 HB2 -0.80 -0.00 -0.27 -0.04 1.64 0.52 2gkiA1 LEU 197 HB3 -0.59 -0.04 -0.13 -0.04 1.64 0.84 2gkiA1 LEU 197 HG -0.59 0.12 -0.15 -0.04 1.64 0.97 2gkiA1 LEU 197 HD13 -0.53 -0.00 -0.28 -0.04 0.93 0.08 2gkiA1 LEU 197 HD23 -0.85 -0.01 -0.25 -0.04 0.89 -0.26 2gkiA1 ALA 198 H -0.20 0.73 0.39 -0.55 8.40 8.77 2gkiA1 ALA 198 HA -0.05 0.21 0.95 -0.75 4.34 4.70 2gkiA1 ALA 198 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 2gkiA1 TRP 199 H 0.06 0.64 0.34 -0.55 7.97 8.46 2gkiA1 TRP 199 HA 0.14 0.30 1.13 -0.75 4.62 5.44 2gkiA1 TRP 199 HB2 0.00 -0.12 0.13 -0.04 3.23 3.20 2gkiA1 TRP 199 HB3 0.10 0.06 -0.08 -0.04 3.23 3.27 2gkiA1 TRP 199 HD1 0.01 0.01 -0.25 -0.04 7.22 6.96 2gkiA1 TRP 199 HE1 0.09 0.08 -0.20 -0.04 10.20 10.12 2gkiA1 TRP 199 HE3 0.19 0.10 -0.33 -0.04 7.59 7.50 2gkiA1 TRP 199 HZ2 0.15 -0.01 -0.44 -0.04 7.44 7.09 2gkiA1 TRP 199 HZ3 0.13 0.06 -0.30 -0.04 7.13 6.98 2gkiA1 TRP 199 HH2 0.10 0.11 -0.50 -0.04 7.19 6.86 2gkiA1 TYR 200 H 0.57 0.85 0.36 -0.55 8.29 9.52 2gkiA1 TYR 200 HA 0.15 0.26 1.19 -0.75 4.56 5.40 2gkiA1 TYR 200 HB2 0.24 -0.05 0.03 -0.04 3.06 3.24 2gkiA1 TYR 200 HB3 0.11 0.01 -0.07 -0.04 2.98 2.99 2gkiA1 TYR 200 HD2 0.16 0.05 -0.37 -0.04 7.15 6.96 2gkiA1 TYR 200 HE2 0.05 -0.00 -0.20 -0.04 6.85 6.65 2gkiA1 GLN 201 H 0.08 0.73 0.37 -0.55 8.47 9.10 2gkiA1 GLN 201 HA -0.32 0.20 0.99 -0.75 4.36 4.47 2gkiA1 GLN 201 HB2 -0.15 -0.03 -0.08 -0.04 2.15 1.84 2gkiA1 GLN 201 HB3 -0.14 0.00 0.08 -0.04 2.02 1.92 2gkiA1 GLN 201 HG2 -0.39 0.02 -0.27 -0.04 2.40 1.71 2gkiA1 GLN 201 HG3 -0.69 0.00 -0.14 -0.04 2.39 1.53 2gkiA1 GLN 201 HE21 0.04 -0.02 -0.11 -0.04 6.97 6.84 2gkiA1 GLN 201 HE22 0.22 0.01 -0.15 -0.04 7.69 7.74 2gkiA1 GLN 202 H -0.23 0.64 0.23 -0.55 8.47 8.57 2gkiA1 GLN 202 HA -0.02 0.19 0.93 -0.75 4.36 4.70 2gkiA1 GLN 202 HB2 0.10 -0.09 -0.09 -0.04 2.15 2.03 2gkiA1 GLN 202 HB3 0.12 -0.01 0.17 -0.04 2.02 2.26 2gkiA1 GLN 202 HG2 0.02 -0.00 -0.24 -0.04 2.40 2.14 2gkiA1 GLN 202 HG3 -0.00 0.18 -0.15 -0.04 2.39 2.38 2gkiA1 GLN 202 HE21 -0.07 -0.10 0.03 -0.04 6.97 6.79 2gkiA1 GLN 202 HE22 -0.04 0.37 0.16 -0.04 7.69 8.14 2gkiA1 LYS 203 H -0.04 0.15 -0.03 -0.55 8.42 7.94 2gkiA1 LYS 203 HA -0.04 0.21 0.67 -0.75 4.32 4.41 2gkiA1 LYS 203 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 2gkiA1 LYS 203 HB3 -0.01 0.08 0.08 -0.04 1.79 1.90 2gkiA1 LYS 203 HG2 -0.01 0.26 0.00 -0.04 1.46 1.67 2gkiA1 LYS 203 HG3 -0.05 -0.15 -0.11 -0.04 1.46 1.11 2gkiA1 LYS 203 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2gkiA1 LYS 203 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2gkiA1 LYS 203 HE2 0.04 0.34 0.03 -0.04 2.99 3.36 2gkiA1 LYS 203 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.80 2gkiA1 PRO 204 HA -0.00 -0.04 0.40 -0.51 4.44 4.29 2gkiA1 PRO 204 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2gkiA1 PRO 204 HB3 0.00 -0.02 0.06 -0.04 2.02 2.03 2gkiA1 PRO 204 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2gkiA1 PRO 204 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2gkiA1 PRO 204 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2gkiA1 PRO 204 HD3 0.00 0.35 0.20 -0.04 3.65 4.17 2gkiA1 GLY 205 H -0.00 0.07 0.16 -0.55 8.43 8.11 2gkiA1 GLY 205 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 2gkiA1 GLY 205 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.85 2gkiA1 GLN 206 H -0.01 0.30 -0.01 -0.55 8.47 8.20 2gkiA1 GLN 206 HA -0.01 0.05 0.59 -0.75 4.36 4.24 2gkiA1 GLN 206 HB2 -0.01 0.09 -0.31 -0.04 2.15 1.88 2gkiA1 GLN 206 HB3 -0.01 0.06 -0.06 -0.04 2.02 1.97 2gkiA1 GLN 206 HG2 -0.01 -0.09 0.10 -0.04 2.40 2.37 2gkiA1 GLN 206 HG3 -0.01 0.25 -0.09 -0.04 2.39 2.50 2gkiA1 GLN 206 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 2gkiA1 GLN 206 HE22 -0.00 0.09 -0.06 -0.04 7.69 7.68 2gkiA1 SER 207 H -0.01 0.10 0.12 -0.55 8.46 8.12 2gkiA1 SER 207 HA -0.04 0.10 0.63 -0.75 4.49 4.44 2gkiA1 SER 207 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 2gkiA1 SER 207 HB3 -0.03 0.04 0.08 -0.04 3.93 3.98 2gkiA1 PRO 208 HA 0.04 0.11 0.33 -0.51 4.44 4.41 2gkiA1 PRO 208 HB2 -0.03 -0.03 -0.06 -0.04 2.28 2.12 2gkiA1 PRO 208 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.92 2gkiA1 PRO 208 HG2 -0.24 0.01 0.02 -0.04 2.03 1.78 2gkiA1 PRO 208 HG3 -0.12 0.06 0.04 -0.04 2.03 1.97 2gkiA1 PRO 208 HD2 -0.08 0.05 0.17 -0.04 3.68 3.78 2gkiA1 PRO 208 HD3 -0.08 0.16 0.25 -0.04 3.65 3.95 2gkiA1 LYS 209 H 0.09 0.50 0.33 -0.55 8.42 8.79 2gkiA1 LYS 209 HA 0.07 0.15 0.93 -0.75 4.32 4.71 2gkiA1 LYS 209 HB2 -0.00 0.07 0.03 -0.04 1.87 1.93 2gkiA1 LYS 209 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 2gkiA1 LYS 209 HG2 -0.02 0.13 -0.22 -0.04 1.46 1.31 2gkiA1 LYS 209 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 2gkiA1 LYS 209 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2gkiA1 LYS 209 HD3 -0.08 -0.07 -0.07 -0.04 1.68 1.43 2gkiA1 LYS 209 HE2 -0.05 0.12 -0.08 -0.04 2.99 2.94 2gkiA1 LYS 209 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2gkiA1 LEU 210 H 0.05 0.17 0.12 -0.55 8.37 8.15 2gkiA1 LEU 210 HA -0.32 0.08 0.66 -0.75 4.35 4.02 2gkiA1 LEU 210 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 2gkiA1 LEU 210 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 2gkiA1 LEU 210 HG -0.09 -0.02 -0.10 -0.04 1.64 1.38 2gkiA1 LEU 210 HD13 0.06 -0.01 -0.43 -0.04 0.93 0.52 2gkiA1 LEU 210 HD23 -0.76 0.01 -0.06 -0.04 0.89 0.04 2gkiA1 LEU 211 H -0.12 0.66 0.45 -0.55 8.37 8.81 2gkiA1 LEU 211 HA -0.08 0.19 0.86 -0.75 4.35 4.56 2gkiA1 LEU 211 HB2 0.04 0.04 0.10 -0.04 1.64 1.78 2gkiA1 LEU 211 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.38 2gkiA1 LEU 211 HG -0.08 -0.02 -0.14 -0.04 1.64 1.35 2gkiA1 LEU 211 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.59 2gkiA1 LEU 211 HD23 -0.43 0.02 -0.10 -0.04 0.89 0.33 2gkiA1 ILE 212 H 0.06 0.27 0.33 -0.55 8.25 8.36 2gkiA1 ILE 212 HA -0.02 0.40 1.05 -0.75 4.18 4.85 2gkiA1 ILE 212 HB 0.32 -0.13 -0.04 -0.04 1.89 1.99 2gkiA1 ILE 212 HG12 0.03 -0.08 -0.25 -0.04 1.49 1.15 2gkiA1 ILE 212 HG13 0.01 0.17 -0.29 -0.04 1.21 1.05 2gkiA1 ILE 212 HG23 0.12 0.07 -0.48 -0.04 0.93 0.59 2gkiA1 ILE 212 HD13 -0.00 -0.07 -0.38 -0.04 0.88 0.39 2gkiA1 TYR 213 H -0.29 0.74 0.28 -0.55 8.29 8.47 2gkiA1 TYR 213 HA -0.10 0.14 0.86 -0.75 4.56 4.71 2gkiA1 TYR 213 HB2 -0.40 -0.04 0.09 -0.04 3.06 2.66 2gkiA1 TYR 213 HB3 -0.21 0.02 -0.08 -0.04 2.98 2.68 2gkiA1 TYR 213 HD2 -0.46 -0.02 -0.24 -0.04 7.15 6.39 2gkiA1 TYR 213 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.65 2gkiA1 TRP 214 H -0.03 0.16 0.21 -0.55 7.97 7.76 2gkiA1 TRP 214 HA -0.14 0.22 0.53 -0.75 4.62 4.48 2gkiA1 TRP 214 HB2 -0.02 0.07 -0.10 -0.04 3.23 3.14 2gkiA1 TRP 214 HB3 -0.05 -0.03 0.36 -0.04 3.23 3.47 2gkiA1 TRP 214 HD1 -0.63 0.06 -0.06 -0.04 7.22 6.56 2gkiA1 TRP 214 HE1 -0.06 0.00 -0.03 -0.04 10.20 10.07 2gkiA1 TRP 214 HE3 0.18 0.01 -0.04 -0.04 7.59 7.69 2gkiA1 TRP 214 HZ2 0.11 0.00 -0.02 -0.04 7.44 7.50 2gkiA1 TRP 214 HZ3 0.21 0.01 -0.02 -0.04 7.13 7.28 2gkiA1 TRP 214 HH2 0.07 0.01 -0.01 -0.04 7.19 7.22 2gkiA1 ALA 215 H 0.06 0.62 -0.14 -0.55 8.40 8.39 2gkiA1 ALA 215 HA 0.11 -0.02 0.11 -0.75 4.34 3.78 2gkiA1 ALA 215 HB3 0.17 0.02 -0.19 -0.04 1.41 1.37 2gkiA1 SER 216 H 0.13 0.52 -0.32 -0.55 8.46 8.25 2gkiA1 SER 216 HA 0.10 0.18 0.89 -0.75 4.49 4.90 2gkiA1 SER 216 HB2 0.06 0.05 0.21 -0.04 3.95 4.23 2gkiA1 SER 216 HB3 0.11 -0.06 -0.15 -0.04 3.93 3.79 2gkiA1 THR 217 H -0.04 0.53 0.11 -0.55 8.28 8.33 2gkiA1 THR 217 HA -0.09 0.14 0.88 -0.75 4.39 4.56 2gkiA1 THR 217 HB -0.81 -0.01 0.10 -0.04 4.32 3.56 2gkiA1 THR 217 HG23 -0.28 0.01 -0.11 -0.04 1.22 0.80 2gkiA1 ARG 218 H -0.09 0.15 0.20 -0.55 8.46 8.17 2gkiA1 ARG 218 HA -0.06 0.18 0.78 -0.75 4.34 4.49 2gkiA1 ARG 218 HB2 -0.01 -0.00 0.10 -0.04 1.90 1.95 2gkiA1 ARG 218 HB3 -0.00 -0.08 0.12 -0.04 1.80 1.79 2gkiA1 ARG 218 HG2 0.02 0.15 -0.01 -0.04 1.67 1.79 2gkiA1 ARG 218 HG3 0.02 -0.04 -0.00 -0.04 1.67 1.61 2gkiA1 ARG 218 HD2 0.03 -0.14 -0.02 -0.04 3.22 3.05 2gkiA1 ARG 218 HD3 0.08 0.20 -0.16 -0.04 3.22 3.29 2gkiA1 GLU 219 H 0.01 0.74 0.27 -0.55 8.60 9.08 2gkiA1 GLU 219 HA 0.21 -0.04 0.42 -0.75 4.29 4.13 2gkiA1 GLU 219 HB2 0.06 0.13 -0.06 -0.04 2.09 2.17 2gkiA1 GLU 219 HB3 0.04 0.15 -0.10 -0.04 1.99 2.04 2gkiA1 GLU 219 HG2 0.28 -0.08 -0.14 -0.04 2.34 2.36 2gkiA1 GLU 219 HG3 0.04 -0.01 -0.10 -0.04 2.34 2.24 2gkiA1 SER 220 H 0.08 0.04 0.14 -0.55 8.46 8.18 2gkiA1 SER 220 HA 0.04 0.04 0.45 -0.75 4.49 4.26 2gkiA1 SER 220 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2gkiA1 SER 220 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 2gkiA1 GLY 221 H 0.02 0.09 0.15 -0.55 8.43 8.15 2gkiA1 GLY 221 HA2 0.02 -0.05 0.29 -0.51 4.01 3.76 2gkiA1 GLY 221 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 2gkiA1 VAL 222 H 0.02 0.21 -0.12 -0.55 8.24 7.80 2gkiA1 VAL 222 HA -0.02 0.16 0.89 -0.75 4.13 4.41 2gkiA1 VAL 222 HB 0.01 0.10 0.12 -0.04 2.12 2.31 2gkiA1 VAL 222 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.78 2gkiA1 VAL 222 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 2gkiA1 PRO 223 HA 0.08 0.00 0.39 -0.51 4.44 4.40 2gkiA1 PRO 223 HB2 0.14 -0.14 0.03 -0.04 2.28 2.27 2gkiA1 PRO 223 HB3 0.11 0.06 0.11 -0.04 2.02 2.25 2gkiA1 PRO 223 HG2 0.71 -0.03 0.05 -0.04 2.03 2.72 2gkiA1 PRO 223 HG3 0.33 0.05 0.04 -0.04 2.03 2.41 2gkiA1 PRO 223 HD2 0.02 0.16 0.23 -0.04 3.68 4.05 2gkiA1 PRO 223 HD3 0.08 0.17 0.09 -0.04 3.65 3.95 2gkiA1 ASP 224 H 0.05 0.09 0.17 -0.55 8.40 8.16 2gkiA1 ASP 224 HA 0.04 0.21 0.40 -0.75 4.63 4.52 2gkiA1 ASP 224 HB2 0.00 -0.05 0.03 -0.04 2.71 2.65 2gkiA1 ASP 224 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 2gkiA1 ARG 225 H 0.01 -0.07 -0.51 -0.55 8.46 7.34 2gkiA1 ARG 225 HA -0.13 -0.02 0.34 -0.75 4.34 3.78 2gkiA1 ARG 225 HB2 -0.54 0.03 -0.03 -0.04 1.90 1.31 2gkiA1 ARG 225 HB3 -0.37 -0.12 -0.07 -0.04 1.80 1.20 2gkiA1 ARG 225 HG2 -0.09 -0.00 0.01 -0.04 1.67 1.55 2gkiA1 ARG 225 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.54 2gkiA1 ARG 225 HD2 -0.19 0.11 -0.07 -0.04 3.22 3.02 2gkiA1 ARG 225 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.11 2gkiA1 PHE 226 H 0.12 0.17 -0.20 -0.55 8.34 7.88 2gkiA1 PHE 226 HA -0.12 0.13 0.50 -0.75 4.62 4.38 2gkiA1 PHE 226 HB2 -0.03 0.14 0.00 -0.04 3.15 3.22 2gkiA1 PHE 226 HB3 -0.08 -0.05 -0.13 -0.04 3.06 2.76 2gkiA1 PHE 226 HD2 -0.05 0.06 -0.10 -0.04 7.28 7.15 2gkiA1 PHE 226 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.31 2gkiA1 PHE 226 HZ 0.12 0.00 -0.10 -0.04 7.32 7.30 2gkiA1 THR 227 H -0.08 0.41 0.30 -0.55 8.28 8.36 2gkiA1 THR 227 HA -0.01 0.12 0.80 -0.75 4.39 4.55 2gkiA1 THR 227 HB -0.07 -0.05 0.17 -0.04 4.32 4.33 2gkiA1 THR 227 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2gkiA1 GLY 228 H -0.00 0.17 0.09 -0.55 8.43 8.14 2gkiA1 GLY 228 HA2 -0.12 0.10 0.88 -0.51 4.01 4.36 2gkiA1 GLY 228 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 2gkiA1 SER 229 H 0.21 0.35 0.34 -0.55 8.46 8.81 2gkiA1 SER 229 HA 0.14 0.14 0.61 -0.75 4.49 4.63 2gkiA1 SER 229 HB2 0.05 -0.13 0.15 -0.04 3.95 3.97 2gkiA1 SER 229 HB3 0.04 0.10 -0.22 -0.04 3.93 3.81 2gkiA1 GLY 230 H 0.07 0.12 0.15 -0.55 8.43 8.23 2gkiA1 GLY 230 HA2 -0.07 0.01 0.40 -0.51 4.01 3.84 2gkiA1 GLY 230 HA3 -0.01 0.19 1.07 -0.51 4.01 4.75 2gkiA1 SER 231 H -0.47 0.44 0.23 -0.55 8.46 8.12 2gkiA1 SER 231 HA 0.01 0.07 0.40 -0.75 4.49 4.22 2gkiA1 SER 231 HB2 -0.13 0.18 -0.15 -0.04 3.95 3.82 2gkiA1 SER 231 HB3 -0.21 -0.03 -0.08 -0.04 3.93 3.58 2gkiA1 GLY 232 H 0.14 0.16 -0.04 -0.55 8.43 8.15 2gkiA1 GLY 232 HA2 0.18 -0.09 0.37 -0.51 4.01 3.96 2gkiA1 GLY 232 HA3 -0.05 0.12 0.47 -0.51 4.01 4.04 2gkiA1 THR 233 H -0.16 0.27 0.35 -0.55 8.28 8.19 2gkiA1 THR 233 HA 0.09 0.21 0.96 -0.75 4.39 4.90 2gkiA1 THR 233 HB -0.05 -0.01 0.11 -0.04 4.32 4.33 2gkiA1 THR 233 HG23 0.02 0.12 -0.03 -0.04 1.22 1.30 2gkiA1 ASP 234 H -0.32 0.16 0.18 -0.55 8.40 7.87 2gkiA1 ASP 234 HA -0.04 0.33 1.19 -0.75 4.63 5.36 2gkiA1 ASP 234 HB2 -0.13 -0.04 0.14 -0.04 2.71 2.64 2gkiA1 ASP 234 HB3 -0.03 0.07 0.06 -0.04 2.70 2.75 2gkiA1 PHE 235 H 0.22 0.88 0.43 -0.55 8.34 9.32 2gkiA1 PHE 235 HA 0.14 0.14 1.04 -0.75 4.62 5.19 2gkiA1 PHE 235 HB2 0.16 -0.05 -0.08 -0.04 3.15 3.14 2gkiA1 PHE 235 HB3 0.33 0.13 0.02 -0.04 3.06 3.49 2gkiA1 PHE 235 HD2 0.08 0.16 -0.39 -0.04 7.28 7.08 2gkiA1 PHE 235 HE2 0.05 0.07 -0.41 -0.04 7.38 7.06 2gkiA1 PHE 235 HZ 0.08 -0.12 -0.36 -0.04 7.32 6.88 2gkiA1 THR 236 H 0.39 0.67 0.24 -0.55 8.28 9.03 2gkiA1 THR 236 HA 0.33 0.22 0.90 -0.75 4.39 5.08 2gkiA1 THR 236 HB 0.10 0.04 0.00 -0.04 4.32 4.42 2gkiA1 THR 236 HG23 0.07 -0.04 -0.27 -0.04 1.22 0.93 2gkiA1 LEU 237 H -0.34 0.34 0.15 -0.55 8.37 7.98 2gkiA1 LEU 237 HA -0.60 0.16 0.77 -0.75 4.35 3.94 2gkiA1 LEU 237 HB2 -3.47 -0.03 -0.07 -0.04 1.64 -1.97 2gkiA1 LEU 237 HB3 -1.04 -0.04 0.01 -0.04 1.64 0.54 2gkiA1 LEU 237 HG -1.20 -0.04 -0.17 -0.04 1.64 0.19 2gkiA1 LEU 237 HD13 -0.31 -0.01 -0.26 -0.04 0.93 0.32 2gkiA1 LEU 237 HD23 -0.32 0.02 -0.24 -0.04 0.89 0.31 2gkiA1 THR 238 H -0.24 0.62 0.27 -0.55 8.28 8.39 2gkiA1 THR 238 HA -0.21 0.24 1.16 -0.75 4.39 4.82 2gkiA1 THR 238 HB -0.11 0.07 0.13 -0.04 4.32 4.37 2gkiA1 THR 238 HG23 -0.12 0.03 -0.22 -0.04 1.22 0.87 2gkiA1 ILE 239 H -0.23 0.51 0.15 -0.55 8.25 8.13 2gkiA1 ILE 239 HA -0.45 0.20 0.59 -0.75 4.18 3.77 2gkiA1 ILE 239 HB -0.29 -0.07 0.07 -0.04 1.89 1.55 2gkiA1 ILE 239 HG12 -0.62 0.03 -0.31 -0.04 1.49 0.55 2gkiA1 ILE 239 HG13 -0.37 0.01 -0.27 -0.04 1.21 0.54 2gkiA1 ILE 239 HG23 -0.56 -0.03 -0.31 -0.04 0.93 -0.00 2gkiA1 ILE 239 HD13 -0.37 0.00 -0.15 -0.04 0.88 0.32 2gkiA1 SER 240 H -0.22 0.60 0.10 -0.55 8.46 8.39 2gkiA1 SER 240 HA -0.11 0.03 0.33 -0.75 4.49 3.98 2gkiA1 SER 240 HB2 -0.12 -0.19 0.14 -0.04 3.95 3.74 2gkiA1 SER 240 HB3 -0.08 -0.01 0.00 -0.04 3.93 3.80 2gkiA1 SER 241 H -0.15 0.06 -0.17 -0.55 8.46 7.66 2gkiA1 SER 241 HA -0.08 0.47 0.62 -0.75 4.49 4.74 2gkiA1 SER 241 HB2 -0.06 -0.01 -0.08 -0.04 3.95 3.76 2gkiA1 SER 241 HB3 -0.07 -0.14 0.12 -0.04 3.93 3.79 2gkiA1 VAL 242 H -0.10 0.82 -0.06 -0.55 8.24 8.35 2gkiA1 VAL 242 HA -0.15 -0.02 0.29 -0.75 4.13 3.50 2gkiA1 VAL 242 HB -0.11 0.07 -0.07 -0.04 2.12 1.97 2gkiA1 VAL 242 HG13 -0.05 0.00 -0.27 -0.04 0.97 0.61 2gkiA1 VAL 242 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 2gkiA1 GLN 243 H -0.04 0.16 0.15 -0.55 8.47 8.19 2gkiA1 GLN 243 HA -0.03 0.18 0.86 -0.75 4.36 4.62 2gkiA1 GLN 243 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2gkiA1 GLN 243 HB3 -0.00 -0.09 0.11 -0.04 2.02 1.99 2gkiA1 GLN 243 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.34 2gkiA1 GLN 243 HG3 -0.05 0.20 -0.29 -0.04 2.39 2.21 2gkiA1 GLN 243 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2gkiA1 GLN 243 HE22 0.01 -0.08 0.01 -0.04 7.69 7.59 2gkiA1 ALA 244 H -0.02 0.19 0.14 -0.55 8.40 8.16 2gkiA1 ALA 244 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2gkiA1 ALA 244 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2gkiA1 GLU 245 H 0.02 0.04 -0.19 -0.55 8.60 7.92 2gkiA1 GLU 245 HA 0.04 0.12 0.38 -0.75 4.29 4.07 2gkiA1 GLU 245 HB2 0.06 0.08 -0.02 -0.04 2.09 2.18 2gkiA1 GLU 245 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 2gkiA1 GLU 245 HG2 0.05 -0.06 -0.06 -0.04 2.34 2.22 2gkiA1 GLU 245 HG3 0.05 0.06 -0.02 -0.04 2.34 2.39 2gkiA1 ASP 246 H 0.07 0.41 -0.53 -0.55 8.40 7.80 2gkiA1 ASP 246 HA 0.23 0.13 0.39 -0.75 4.63 4.63 2gkiA1 ASP 246 HB2 0.07 0.08 0.00 -0.04 2.71 2.83 2gkiA1 ASP 246 HB3 0.24 0.00 0.04 -0.04 2.70 2.94 2gkiA1 LEU 247 H 0.07 0.21 -0.52 -0.55 8.37 7.58 2gkiA1 LEU 247 HA 0.08 0.13 0.49 -0.75 4.35 4.29 2gkiA1 LEU 247 HB2 0.04 0.08 0.22 -0.04 1.64 1.93 2gkiA1 LEU 247 HB3 0.04 -0.01 0.19 -0.04 1.64 1.82 2gkiA1 LEU 247 HG 0.03 -0.11 0.13 -0.04 1.64 1.64 2gkiA1 LEU 247 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 2gkiA1 LEU 247 HD23 0.03 0.06 0.04 -0.04 0.89 0.99 2gkiA1 ALA 248 H 0.13 0.47 0.49 -0.55 8.40 8.95 2gkiA1 ALA 248 HA -0.02 0.03 0.43 -0.75 4.34 4.02 2gkiA1 ALA 248 HB3 -0.21 0.03 -0.28 -0.04 1.41 0.91 2gkiA1 VAL 249 H -0.16 0.63 0.30 -0.55 8.24 8.46 2gkiA1 VAL 249 HA -0.02 0.26 1.04 -0.75 4.13 4.66 2gkiA1 VAL 249 HB -0.11 -0.01 0.11 -0.04 2.12 2.08 2gkiA1 VAL 249 HG13 -0.50 -0.01 -0.25 -0.04 0.97 0.17 2gkiA1 VAL 249 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 2gkiA1 TYR 250 H 0.15 0.64 0.28 -0.55 8.29 8.81 2gkiA1 TYR 250 HA 0.10 0.31 1.15 -0.75 4.56 5.36 2gkiA1 TYR 250 HB2 0.10 0.00 0.10 -0.04 3.06 3.22 2gkiA1 TYR 250 HB3 0.23 -0.00 -0.06 -0.04 2.98 3.11 2gkiA1 TYR 250 HD2 0.05 0.09 -0.15 -0.04 7.15 7.10 2gkiA1 TYR 250 HE2 0.10 0.06 -0.13 -0.04 6.85 6.84 2gkiA1 TYR 251 H 0.40 0.65 0.32 -0.55 8.29 9.12 2gkiA1 TYR 251 HA 0.22 0.10 1.00 -0.75 4.56 5.13 2gkiA1 TYR 251 HB2 0.19 -0.05 0.05 -0.04 3.06 3.20 2gkiA1 TYR 251 HB3 0.18 0.05 -0.02 -0.04 2.98 3.15 2gkiA1 TYR 251 HD2 0.01 0.09 -0.18 -0.04 7.15 7.03 2gkiA1 TYR 251 HE2 -0.05 0.09 -0.14 -0.04 6.85 6.71 2gkiA1 CYS 252 H 0.14 0.11 0.22 -0.55 8.50 8.42 2gkiA1 CYS 252 HA -0.44 0.33 1.08 -0.75 4.58 4.80 2gkiA1 CYS 252 HB2 -1.25 0.04 -0.00 -0.04 2.97 1.72 2gkiA1 CYS 252 HB3 -1.82 0.02 -0.07 -0.04 2.97 1.06 2gkiA1 LYS 253 H -0.23 0.65 0.33 -0.55 8.42 8.62 2gkiA1 LYS 253 HA -0.12 0.31 0.98 -0.75 4.32 4.74 2gkiA1 LYS 253 HB2 -0.09 -0.01 -0.28 -0.04 1.87 1.45 2gkiA1 LYS 253 HB3 0.12 -0.07 -0.10 -0.04 1.79 1.69 2gkiA1 LYS 253 HG2 -0.25 0.10 -0.52 -0.04 1.46 0.74 2gkiA1 LYS 253 HG3 -0.63 0.05 -0.40 -0.04 1.46 0.44 2gkiA1 LYS 253 HD2 -0.59 -0.02 -0.20 -0.04 1.69 0.84 2gkiA1 LYS 253 HD3 -2.30 -0.01 -0.21 -0.04 1.68 -0.89 2gkiA1 LYS 253 HE2 -0.13 0.01 -0.17 -0.04 2.99 2.66 2gkiA1 LYS 253 HE3 0.20 -0.03 -0.20 -0.04 2.99 2.92 2gkiA1 GLN 254 H -0.16 0.45 0.28 -0.55 8.47 8.49 2gkiA1 GLN 254 HA -0.16 0.20 0.85 -0.75 4.36 4.51 2gkiA1 GLN 254 HB2 -0.10 0.09 0.07 -0.04 2.15 2.18 2gkiA1 GLN 254 HB3 -0.10 -0.03 0.08 -0.04 2.02 1.92 2gkiA1 GLN 254 HG2 -0.09 -0.01 -0.02 -0.04 2.40 2.23 2gkiA1 GLN 254 HG3 -0.15 -0.23 0.28 -0.04 2.39 2.25 2gkiA1 GLN 254 HE21 -0.19 0.04 -0.23 -0.04 6.97 6.55 2gkiA1 GLN 254 HE22 -0.13 0.11 -0.29 -0.04 7.69 7.35 2gkiA1 SER 255 H -0.07 0.47 0.07 -0.55 8.46 8.39 2gkiA1 SER 255 HA -0.63 0.22 1.03 -0.75 4.49 4.36 2gkiA1 SER 255 HB2 -0.12 0.01 -0.11 -0.04 3.95 3.69 2gkiA1 SER 255 HB3 -0.04 -0.01 -0.23 -0.04 3.93 3.61 2gkiA1 TYR 256 H -0.78 0.71 0.23 -0.55 8.29 7.89 2gkiA1 TYR 256 HA -0.25 0.06 0.68 -0.75 4.56 4.29 2gkiA1 TYR 256 HB2 -0.26 -0.03 -0.16 -0.04 3.06 2.57 2gkiA1 TYR 256 HB3 -0.36 0.07 0.01 -0.04 2.98 2.67 2gkiA1 TYR 256 HD2 -0.65 0.10 0.05 -0.04 7.15 6.61 2gkiA1 TYR 256 HE2 -0.71 -0.05 0.03 -0.04 6.85 6.09 2gkiA1 TYR 257 H -0.39 0.11 0.09 -0.55 8.29 7.55 2gkiA1 TYR 257 HA 0.09 0.04 0.34 -0.75 4.56 4.28 2gkiA1 TYR 257 HB2 -0.00 0.00 0.03 -0.04 3.06 3.04 2gkiA1 TYR 257 HB3 -0.16 0.07 0.05 -0.04 2.98 2.90 2gkiA1 TYR 257 HD2 -0.25 0.03 -0.15 -0.04 7.15 6.73 2gkiA1 TYR 257 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 2gkiA1 HIS 258 H 0.31 0.10 0.10 -0.55 8.41 8.38 2gkiA1 HIS 258 HA 0.13 -0.02 0.38 -0.75 4.63 4.37 2gkiA1 HIS 258 HB2 0.08 -0.05 0.06 -0.04 3.26 3.31 2gkiA1 HIS 258 HB3 -0.04 -0.08 -0.48 -0.04 3.20 2.55 2gkiA1 HIS 258 HD2 -0.03 -0.05 -0.10 -0.04 6.97 6.75 2gkiA1 HIS 258 HE1 -0.20 -0.05 -0.08 -0.04 7.75 7.37 2gkiA1 MET 259 H -0.47 0.62 -0.62 -0.55 8.47 7.46 2gkiA1 MET 259 HA -0.20 0.10 0.81 -0.75 4.52 4.47 2gkiA1 MET 259 HB2 -1.28 0.01 -0.29 -0.04 2.15 0.55 2gkiA1 MET 259 HB3 -0.72 -0.02 -0.06 -0.04 2.03 1.19 2gkiA1 MET 259 HG2 -0.19 -0.05 -0.16 -0.04 2.63 2.18 2gkiA1 MET 259 HG3 -0.22 -0.02 -0.33 -0.04 2.56 1.96 2gkiA1 MET 259 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 2gkiA1 TYR 260 H 0.04 0.25 0.13 -0.55 8.29 8.15 2gkiA1 TYR 260 HA -0.20 0.41 0.96 -0.75 4.56 4.97 2gkiA1 TYR 260 HB2 -0.20 -0.04 0.04 -0.04 3.06 2.82 2gkiA1 TYR 260 HB3 -0.36 0.00 -0.04 -0.04 2.98 2.54 2gkiA1 TYR 260 HD2 -0.17 -0.07 -0.30 -0.04 7.15 6.57 2gkiA1 TYR 260 HE2 -0.06 -0.11 -0.14 -0.04 6.85 6.49 2gkiA1 THR 261 H -0.20 0.49 0.24 -0.55 8.28 8.25 2gkiA1 THR 261 HA -0.09 0.19 0.98 -0.75 4.39 4.72 2gkiA1 THR 261 HB -0.09 -0.11 0.06 -0.04 4.32 4.14 2gkiA1 THR 261 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.10 2gkiA1 PHE 262 H 0.07 0.17 0.16 -0.55 8.34 8.18 2gkiA1 PHE 262 HA -0.03 0.13 0.90 -0.75 4.62 4.87 2gkiA1 PHE 262 HB2 -0.07 -0.04 0.13 -0.04 3.15 3.13 2gkiA1 PHE 262 HB3 -0.06 0.21 0.01 -0.04 3.06 3.17 2gkiA1 PHE 262 HD2 -0.10 0.03 -0.08 -0.04 7.28 7.09 2gkiA1 PHE 262 HE2 -0.41 -0.01 -0.14 -0.04 7.38 6.78 2gkiA1 PHE 262 HZ -0.46 -0.00 -0.12 -0.04 7.32 6.70 2gkiA1 GLY 263 H 0.23 0.67 0.41 -0.55 8.43 9.20 2gkiA1 GLY 263 HA2 0.10 0.26 0.56 -0.51 4.01 4.43 2gkiA1 GLY 263 HA3 0.11 -0.10 0.37 -0.51 4.01 3.88 2gkiA1 SER 264 H 0.11 0.09 0.25 -0.55 8.46 8.37 2gkiA1 SER 264 HA 0.15 0.09 0.51 -0.75 4.49 4.48 2gkiA1 SER 264 HB2 0.08 0.06 0.18 -0.04 3.95 4.23 2gkiA1 SER 264 HB3 0.08 -0.03 0.22 -0.04 3.93 4.16 2gkiA1 GLY 265 H 0.15 -0.15 -0.30 -0.55 8.43 7.59 2gkiA1 GLY 265 HA2 -0.13 0.20 0.40 -0.51 4.01 3.97 2gkiA1 GLY 265 HA3 -0.39 0.09 0.48 -0.51 4.01 3.68 2gkiA1 THR 266 H -0.05 0.35 0.23 -0.55 8.28 8.26 2gkiA1 THR 266 HA 0.03 0.35 0.83 -0.75 4.39 4.85 2gkiA1 THR 266 HB 0.14 -0.12 0.09 -0.04 4.32 4.39 2gkiA1 THR 266 HG23 0.04 -0.00 -0.29 -0.04 1.22 0.93 2gkiA1 LYS 267 H 0.02 0.50 0.25 -0.55 8.42 8.63 2gkiA1 LYS 267 HA 0.03 0.11 0.80 -0.75 4.32 4.51 2gkiA1 LYS 267 HB2 0.02 -0.08 0.20 -0.04 1.87 1.97 2gkiA1 LYS 267 HB3 0.02 -0.00 0.02 -0.04 1.79 1.79 2gkiA1 LYS 267 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 2gkiA1 LYS 267 HG3 0.00 0.15 0.10 -0.04 1.46 1.67 2gkiA1 LYS 267 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2gkiA1 LYS 267 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2gkiA1 LYS 267 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 2gkiA1 LYS 267 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2gkiA1 LEU 268 H 0.12 0.80 0.46 -0.55 8.37 9.20 2gkiA1 LEU 268 HA 0.04 0.26 1.13 -0.75 4.35 5.03 2gkiA1 LEU 268 HB2 0.05 -0.03 -0.10 -0.04 1.64 1.52 2gkiA1 LEU 268 HB3 0.27 0.08 0.17 -0.04 1.64 2.12 2gkiA1 LEU 268 HG 0.05 -0.05 -0.44 -0.04 1.64 1.16 2gkiA1 LEU 268 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.86 2gkiA1 LEU 268 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 2gkiA1 GLU 269 H 0.02 0.51 0.34 -0.55 8.60 8.93 2gkiA1 GLU 269 HA 0.03 0.16 0.93 -0.75 4.29 4.66 2gkiA1 GLU 269 HB2 0.01 -0.04 0.01 -0.04 2.09 2.04 2gkiA1 GLU 269 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2gkiA1 GLU 269 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 2gkiA1 GLU 269 HG3 0.03 -0.01 -0.34 -0.04 2.34 1.97 2gkiA1 ILE 270 H 0.02 0.19 0.15 -0.55 8.25 8.06 2gkiA1 ILE 270 HA -0.00 0.28 1.06 -0.75 4.18 4.76 2gkiA1 ILE 270 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 2gkiA1 ILE 270 HG12 0.00 0.12 -0.34 -0.04 1.49 1.22 2gkiA1 ILE 270 HG13 -0.01 0.05 -0.27 -0.04 1.21 0.94 2gkiA1 ILE 270 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2gkiA1 ILE 270 HD13 0.04 -0.06 -0.49 -0.04 0.88 0.33 2gkiA1 LYS 271 H -0.01 0.74 0.16 -0.55 8.42 8.76 2gkiA1 LYS 271 HA 0.01 0.14 0.70 -0.75 4.32 4.42 2gkiA1 LYS 271 HB2 -0.02 -0.04 -0.37 -0.04 1.87 1.40 2gkiA1 LYS 271 HB3 -0.03 0.07 -0.07 -0.04 1.79 1.72 2gkiA1 LYS 271 HG2 -0.01 -0.04 -0.28 -0.04 1.46 1.09 2gkiA1 LYS 271 HG3 -0.02 0.02 -0.21 -0.04 1.46 1.20 2gkiA1 LYS 271 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 2gkiA1 LYS 271 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2gkiA1 LYS 271 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2gkiA1 LYS 271 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2gkiA1 HIS 272 H 0.09 0.15 0.14 -0.55 8.41 8.23 2gkiA1 HIS 272 HA 0.02 0.07 0.64 -0.75 4.63 4.61 2gkiA1 HIS 272 HB2 0.00 0.01 0.11 -0.04 3.26 3.34 2gkiA1 HIS 272 HB3 -0.00 0.02 0.07 -0.04 3.20 3.24 2gkiA1 HIS 272 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2gkiA1 HIS 272 HE1 0.04 0.08 0.01 -0.04 7.75 7.83 2gkiA1 HIS 273 H 0.12 0.17 0.12 -0.55 8.41 8.27 2gkiA1 HIS 273 HA 0.20 0.07 0.15 -0.75 4.63 4.30 2gkiA1 HIS 273 HB2 0.05 0.00 -0.41 -0.04 3.26 2.86 2gkiA1 HIS 273 HB3 0.03 0.05 0.02 -0.04 3.20 3.27 2gkiA1 HIS 273 HD2 0.05 -0.06 -0.01 -0.04 6.97 6.90 2gkiA1 HIS 273 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71