============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TRP 8 1.040 16.156 29.708 46.446 -99.200 -91.000 TRP6 8 1.020 14.246 29.041 47.677 -99.200 -91.000 TYR 14 0.840 9.218 23.084 36.806 -99.200 -91.000 HIS 41 0.900 17.027 39.091 30.309 -99.200 -91.000 PHE 54 1.000 -2.625 49.647 31.114 -99.200 -91.000 PHE 60 1.000 -3.772 50.459 26.128 -99.200 -91.000 HIS 71 0.900 11.044 46.739 42.299 -99.200 -91.000 HIS 74 0.900 14.159 39.140 40.469 -99.200 -91.000 TYR 90 0.840 15.468 26.903 30.755 -99.200 -91.000 TRP 99 1.040 -0.969 39.305 27.332 -99.200 -91.000 TRP6 99 1.020 -3.309 39.445 27.611 -99.200 -91.000 TYR 101 0.840 -1.547 44.653 30.189 -99.200 -91.000 TYR 111 0.840 0.745 58.661 40.690 -99.200 -91.000 HIS 121 0.900 -6.295 46.905 27.717 -99.200 -91.000 TYR 154 0.840 -14.462 45.070 34.315 -99.200 -91.000 TYR 156 0.840 -11.976 35.433 41.092 -99.200 -91.000 TYR 178 0.840 -6.529 45.361 51.834 -99.200 -91.000 TYR 200 0.840 11.992 24.357 50.143 -99.200 -91.000 PHE 205 1.000 10.656 38.575 52.851 -99.200 -91.000 HIS 210 0.900 -6.027 40.492 59.507 -99.200 -91.000 TYR 217 0.840 -6.368 23.246 55.030 -99.200 -91.000 TYR 234 0.840 20.705 34.551 38.439 -99.200 -91.000 TRP 237 1.040 18.149 44.636 37.686 -99.200 -91.000 TRP6 237 1.020 16.569 44.387 39.416 -99.200 -91.000 PHE 238 1.000 17.467 48.585 34.813 -99.200 -91.000 TYR 242 0.840 20.584 36.701 33.600 -99.200 -91.000 HIS 254 0.900 9.529 31.590 42.248 -99.200 -91.000 TRP 263 1.040 -6.636 28.328 32.912 -99.200 -91.000 TRP6 263 1.020 -6.923 30.550 33.649 -99.200 -91.000 PHE 303 1.000 -6.261 27.046 51.627 -99.200 -91.000 PHE 305 1.000 6.871 25.370 47.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gkoA1 ALA 1 HA 0.10 -0.13 0.10 -0.75 4.34 3.66 2gkoA1 ALA 1 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2gkoA1 ALA 2 H -0.01 0.26 0.09 -0.55 8.40 8.19 2gkoA1 ALA 2 HA -0.68 -0.01 0.57 -0.75 4.34 3.47 2gkoA1 ALA 2 HB3 -0.24 0.00 0.03 -0.04 1.41 1.17 2gkoA1 SER 3 H -0.14 0.04 0.11 -0.55 8.46 7.92 2gkoA1 SER 3 HA -0.09 0.24 0.76 -0.75 4.49 4.65 2gkoA1 SER 3 HB2 -0.11 0.00 0.10 -0.04 3.95 3.90 2gkoA1 SER 3 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 2gkoA1 GLN 4 H -0.28 0.08 -0.10 -0.55 8.47 7.63 2gkoA1 GLN 4 HA -0.14 0.18 0.50 -0.75 4.36 4.14 2gkoA1 GLN 4 HB2 -0.41 -0.04 -0.12 -0.04 2.15 1.54 2gkoA1 GLN 4 HB3 -0.16 0.01 -0.14 -0.04 2.02 1.69 2gkoA1 GLN 4 HG2 -0.31 0.22 -0.17 -0.04 2.40 2.10 2gkoA1 GLN 4 HG3 -0.95 -0.14 -0.39 -0.04 2.39 0.87 2gkoA1 GLN 4 HE21 -0.09 -0.03 -0.01 -0.04 6.97 6.80 2gkoA1 GLN 4 HE22 -0.46 0.00 -0.09 -0.04 7.69 7.10 2gkoA1 SER 5 H -0.01 0.13 -0.01 -0.55 8.46 8.03 2gkoA1 SER 5 HA 0.12 0.32 0.75 -0.75 4.49 4.93 2gkoA1 SER 5 HB2 0.04 -0.06 0.10 -0.04 3.95 4.00 2gkoA1 SER 5 HB3 0.19 0.19 0.02 -0.04 3.93 4.29 2gkoA1 THR 6 H 0.02 0.09 -0.06 -0.55 8.28 7.79 2gkoA1 THR 6 HA 0.05 0.23 0.78 -0.75 4.39 4.70 2gkoA1 THR 6 HB -0.04 -0.05 -0.10 -0.04 4.32 4.09 2gkoA1 THR 6 HG23 -0.12 -0.00 -0.58 -0.04 1.22 0.48 2gkoA1 PRO 7 HA 0.07 0.08 0.55 -0.51 4.44 4.63 2gkoA1 PRO 7 HB2 0.02 -0.09 0.04 -0.04 2.28 2.22 2gkoA1 PRO 7 HB3 0.11 -0.09 0.19 -0.04 2.02 2.20 2gkoA1 PRO 7 HG2 0.17 0.25 0.05 -0.04 2.03 2.46 2gkoA1 PRO 7 HG3 0.20 -0.04 -0.05 -0.04 2.03 2.10 2gkoA1 PRO 7 HD2 0.07 0.28 0.15 -0.04 3.68 4.15 2gkoA1 PRO 7 HD3 0.10 0.19 -0.49 -0.04 3.65 3.40 2gkoA1 TRP 8 H 0.29 0.16 0.20 -0.55 7.97 8.07 2gkoA1 TRP 8 HA 0.06 0.15 0.26 -0.75 4.62 4.34 2gkoA1 TRP 8 HB2 0.06 0.04 0.10 -0.04 3.23 3.39 2gkoA1 TRP 8 HB3 0.04 0.04 0.19 -0.04 3.23 3.46 2gkoA1 TRP 8 HD1 0.06 0.04 0.16 -0.04 7.22 7.44 2gkoA1 TRP 8 HE1 0.05 0.38 0.01 -0.04 10.20 10.59 2gkoA1 TRP 8 HE3 -0.01 0.02 -0.25 -0.04 7.59 7.31 2gkoA1 TRP 8 HZ2 -0.04 -0.02 0.07 -0.04 7.44 7.41 2gkoA1 TRP 8 HZ3 -0.64 0.07 -0.19 -0.04 7.13 6.33 2gkoA1 TRP 8 HH2 -0.23 -0.01 -0.47 -0.04 7.19 6.44 2gkoA1 GLY 9 H -0.91 0.07 -0.23 -0.55 8.43 6.81 2gkoA1 GLY 9 HA2 -1.12 0.06 0.36 -0.51 4.01 2.79 2gkoA1 GLY 9 HA3 -1.04 0.06 0.25 -0.51 4.01 2.76 2gkoA1 ILE 10 H -0.05 0.14 -0.30 -0.55 8.25 7.49 2gkoA1 ILE 10 HA 0.17 0.09 0.50 -0.75 4.18 4.18 2gkoA1 ILE 10 HB 0.02 0.04 0.00 -0.04 1.89 1.91 2gkoA1 ILE 10 HG12 0.04 -0.19 0.04 -0.04 1.49 1.34 2gkoA1 ILE 10 HG13 0.03 0.38 0.09 -0.04 1.21 1.67 2gkoA1 ILE 10 HG23 -0.06 0.03 -0.25 -0.04 0.93 0.61 2gkoA1 ILE 10 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2gkoA1 LYS 11 H 0.06 0.52 -0.17 -0.55 8.42 8.27 2gkoA1 LYS 11 HA 0.09 0.06 0.38 -0.75 4.32 4.10 2gkoA1 LYS 11 HB2 0.16 -0.00 0.05 -0.04 1.87 2.03 2gkoA1 LYS 11 HB3 0.13 -0.01 -0.06 -0.04 1.79 1.80 2gkoA1 LYS 11 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 2gkoA1 LYS 11 HG3 0.06 0.13 -0.11 -0.04 1.46 1.50 2gkoA1 LYS 11 HD2 0.11 -0.12 -0.02 -0.04 1.69 1.61 2gkoA1 LYS 11 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.67 2gkoA1 LYS 11 HE2 0.03 0.08 -0.00 -0.04 2.99 3.06 2gkoA1 LYS 11 HE3 0.01 0.15 -0.06 -0.04 2.99 3.05 2gkoA1 ALA 12 H 0.10 0.56 -0.22 -0.55 8.40 8.30 2gkoA1 ALA 12 HA 0.24 -0.00 0.40 -0.75 4.34 4.23 2gkoA1 ALA 12 HB3 0.09 -0.01 0.07 -0.04 1.41 1.51 2gkoA1 ILE 13 H 0.11 0.57 -0.05 -0.55 8.25 8.33 2gkoA1 ILE 13 HA -0.12 0.11 0.53 -0.75 4.18 3.95 2gkoA1 ILE 13 HB 0.21 -0.05 0.18 -0.04 1.89 2.19 2gkoA1 ILE 13 HG12 -0.01 -0.08 0.05 -0.04 1.49 1.41 2gkoA1 ILE 13 HG13 0.07 0.17 0.23 -0.04 1.21 1.64 2gkoA1 ILE 13 HG23 0.21 0.02 0.07 -0.04 0.93 1.19 2gkoA1 ILE 13 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.95 2gkoA1 TYR 14 H 0.24 0.48 -0.27 -0.55 8.29 8.20 2gkoA1 TYR 14 HA -0.02 0.01 0.63 -0.75 4.56 4.43 2gkoA1 TYR 14 HB2 0.01 0.16 0.09 -0.04 3.06 3.29 2gkoA1 TYR 14 HB3 -0.00 -0.08 -0.04 -0.04 2.98 2.82 2gkoA1 TYR 14 HD2 0.00 0.01 0.01 -0.04 7.15 7.14 2gkoA1 TYR 14 HE2 -0.00 -0.02 0.07 -0.04 6.85 6.86 2gkoA1 ASN 15 H 0.09 0.25 -0.45 -0.55 8.53 7.87 2gkoA1 ASN 15 HA 0.08 -0.02 0.32 -0.75 4.76 4.39 2gkoA1 ASN 15 HB2 -0.06 0.07 -0.15 -0.04 2.88 2.70 2gkoA1 ASN 15 HB3 -0.01 0.04 0.19 -0.04 2.79 2.97 2gkoA1 ASN 15 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.92 2gkoA1 ASN 15 HD22 -0.04 0.35 0.03 -0.04 7.74 8.03 2gkoA1 ASN 16 H 0.11 0.47 -0.04 -0.55 8.53 8.53 2gkoA1 ASN 16 HA 0.06 0.05 0.61 -0.75 4.76 4.72 2gkoA1 ASN 16 HB2 0.08 0.25 -0.24 -0.04 2.88 2.93 2gkoA1 ASN 16 HB3 0.08 -0.02 -0.01 -0.04 2.79 2.80 2gkoA1 ASN 16 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 2gkoA1 ASN 16 HD22 0.04 0.10 -0.05 -0.04 7.74 7.79 2gkoA1 SER 17 H 0.05 0.20 0.08 -0.55 8.46 8.25 2gkoA1 SER 17 HA 0.09 0.09 0.25 -0.75 4.49 4.17 2gkoA1 SER 17 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 2gkoA1 SER 17 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2gkoA1 ASN 18 H 0.03 0.02 -0.40 -0.55 8.53 7.63 2gkoA1 ASN 18 HA 0.01 0.24 0.82 -0.75 4.76 5.08 2gkoA1 ASN 18 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.80 2gkoA1 ASN 18 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 2gkoA1 ASN 18 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 2gkoA1 ASN 18 HD22 0.01 0.07 -0.00 -0.04 7.74 7.78 2gkoA1 LEU 19 H 0.01 0.26 -0.26 -0.55 8.37 7.84 2gkoA1 LEU 19 HA -0.06 -0.01 0.41 -0.75 4.35 3.94 2gkoA1 LEU 19 HB2 -0.01 0.07 0.09 -0.04 1.64 1.74 2gkoA1 LEU 19 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.50 2gkoA1 LEU 19 HG -0.24 -0.06 -0.10 -0.04 1.64 1.20 2gkoA1 LEU 19 HD13 -0.11 0.01 0.02 -0.04 0.93 0.81 2gkoA1 LEU 19 HD23 -0.43 -0.01 -0.23 -0.04 0.89 0.18 2gkoA1 THR 20 H -0.11 0.07 0.22 -0.55 8.28 7.91 2gkoA1 THR 20 HA -0.08 0.16 0.89 -0.75 4.39 4.60 2gkoA1 THR 20 HB -0.06 0.00 0.07 -0.04 4.32 4.29 2gkoA1 THR 20 HG23 -0.03 0.05 -0.05 -0.04 1.22 1.14 2gkoA1 SER 21 H -0.28 0.14 0.14 -0.55 8.46 7.91 2gkoA1 SER 21 HA -1.27 0.11 0.31 -0.75 4.49 2.88 2gkoA1 SER 21 HB2 -0.93 0.06 0.10 -0.04 3.95 3.14 2gkoA1 SER 21 HB3 -0.51 0.10 -0.12 -0.04 3.93 3.37 2gkoA1 THR 22 H -0.68 0.17 0.08 -0.55 8.28 7.30 2gkoA1 THR 22 HA -0.42 0.16 0.89 -0.75 4.39 4.27 2gkoA1 THR 22 HB -0.07 0.11 0.15 -0.04 4.32 4.47 2gkoA1 THR 22 HG23 -0.59 -0.03 -0.27 -0.04 1.22 0.29 2gkoA1 SER 23 H 0.16 0.39 0.25 -0.55 8.46 8.71 2gkoA1 SER 23 HA 0.07 0.09 0.64 -0.75 4.49 4.53 2gkoA1 SER 23 HB2 0.05 -0.06 0.08 -0.04 3.95 3.97 2gkoA1 SER 23 HB3 0.03 0.07 -0.26 -0.04 3.93 3.73 2gkoA1 GLY 24 H 0.06 0.09 0.12 -0.55 8.43 8.15 2gkoA1 GLY 24 HA2 0.04 -0.01 0.34 -0.51 4.01 3.88 2gkoA1 GLY 24 HA3 0.06 0.24 0.47 -0.51 4.01 4.27 2gkoA1 GLY 25 H 0.03 0.21 0.16 -0.55 8.43 8.28 2gkoA1 GLY 25 HA2 0.03 0.22 0.01 -0.51 4.01 3.75 2gkoA1 GLY 25 HA3 0.02 0.12 0.54 -0.51 4.01 4.17 2gkoA1 ALA 26 H 0.01 -0.05 -0.12 -0.55 8.40 7.70 2gkoA1 ALA 26 HA -0.01 0.29 0.20 -0.75 4.34 4.06 2gkoA1 ALA 26 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2gkoA1 GLY 27 H -0.03 0.21 0.17 -0.55 8.43 8.23 2gkoA1 GLY 27 HA2 -0.05 -0.03 0.37 -0.51 4.01 3.79 2gkoA1 GLY 27 HA3 -0.07 0.11 0.52 -0.51 4.01 4.06 2gkoA1 ILE 28 H -0.10 0.50 -0.31 -0.55 8.25 7.79 2gkoA1 ILE 28 HA -0.33 0.14 0.70 -0.75 4.18 3.94 2gkoA1 ILE 28 HB -0.08 0.02 0.03 -0.04 1.89 1.82 2gkoA1 ILE 28 HG12 -0.09 0.13 -0.24 -0.04 1.49 1.25 2gkoA1 ILE 28 HG13 0.03 0.02 -0.07 -0.04 1.21 1.15 2gkoA1 ILE 28 HG23 -0.18 -0.02 -0.20 -0.04 0.93 0.49 2gkoA1 ILE 28 HD13 -0.48 0.02 -0.29 -0.04 0.88 0.09 2gkoA1 ASN 29 H -0.46 0.58 0.29 -0.55 8.53 8.40 2gkoA1 ASN 29 HA -0.44 0.24 0.86 -0.75 4.76 4.67 2gkoA1 ASN 29 HB2 -1.30 -0.03 0.17 -0.04 2.88 1.69 2gkoA1 ASN 29 HB3 -2.24 -0.09 -0.06 -0.04 2.79 0.36 2gkoA1 ASN 29 HD21 -0.11 0.01 -0.00 -0.04 7.03 6.88 2gkoA1 ASN 29 HD22 -0.47 0.33 0.03 -0.04 7.74 7.59 2gkoA1 ILE 30 H -0.30 0.71 0.29 -0.55 8.25 8.40 2gkoA1 ILE 30 HA -0.22 0.29 0.99 -0.75 4.18 4.49 2gkoA1 ILE 30 HB -0.10 -0.02 0.06 -0.04 1.89 1.79 2gkoA1 ILE 30 HG12 -0.07 0.03 -0.13 -0.04 1.49 1.28 2gkoA1 ILE 30 HG13 -0.11 0.05 -0.22 -0.04 1.21 0.88 2gkoA1 ILE 30 HG23 -0.06 -0.03 -0.23 -0.04 0.93 0.56 2gkoA1 ILE 30 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 2gkoA1 ALA 31 H -0.24 0.65 0.17 -0.55 8.40 8.43 2gkoA1 ALA 31 HA -0.15 0.27 0.93 -0.75 4.34 4.64 2gkoA1 ALA 31 HB3 -0.25 -0.02 0.01 -0.04 1.41 1.12 2gkoA1 VAL 32 H -0.03 0.55 0.25 -0.55 8.24 8.46 2gkoA1 VAL 32 HA -0.01 0.15 0.78 -0.75 4.13 4.30 2gkoA1 VAL 32 HB 0.03 -0.04 0.13 -0.04 2.12 2.20 2gkoA1 VAL 32 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 2gkoA1 VAL 32 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2gkoA1 LEU 33 H 0.02 0.65 0.30 -0.55 8.37 8.79 2gkoA1 LEU 33 HA 0.11 0.29 0.80 -0.75 4.35 4.80 2gkoA1 LEU 33 HB2 0.03 0.10 0.17 -0.04 1.64 1.90 2gkoA1 LEU 33 HB3 0.04 -0.10 0.02 -0.04 1.64 1.56 2gkoA1 LEU 33 HG 0.11 -0.02 -0.12 -0.04 1.64 1.57 2gkoA1 LEU 33 HD13 0.00 0.03 -0.34 -0.04 0.93 0.58 2gkoA1 LEU 33 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.70 2gkoA1 ASP 34 H 0.09 0.54 0.37 -0.55 8.40 8.85 2gkoA1 ASP 34 HA 0.05 0.13 0.66 -0.75 4.63 4.71 2gkoA1 ASP 34 HB2 0.05 0.13 -0.71 -0.04 2.71 2.13 2gkoA1 ASP 34 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.63 2gkoA1 THR 35 H 0.02 0.09 0.17 -0.55 8.28 8.01 2gkoA1 THR 35 HA -0.03 0.28 0.56 -0.75 4.39 4.43 2gkoA1 THR 35 HB -0.16 0.05 0.25 -0.04 4.32 4.42 2gkoA1 THR 35 HG23 -0.14 0.04 0.10 -0.04 1.22 1.17 2gkoA1 GLY 36 H 0.03 0.04 -0.63 -0.55 8.43 7.31 2gkoA1 GLY 36 HA2 0.05 0.08 0.05 -0.51 4.01 3.68 2gkoA1 GLY 36 HA3 -0.00 0.31 0.37 -0.51 4.01 4.18 2gkoA1 VAL 37 H 0.03 0.77 0.16 -0.55 8.24 8.65 2gkoA1 VAL 37 HA -0.00 -0.06 0.45 -0.75 4.13 3.76 2gkoA1 VAL 37 HB 0.04 0.05 -0.11 -0.04 2.12 2.06 2gkoA1 VAL 37 HG13 0.01 0.02 -0.29 -0.04 0.97 0.66 2gkoA1 VAL 37 HG23 0.03 0.00 -0.44 -0.04 0.95 0.51 2gkoA1 ASN 38 H 0.01 0.10 0.02 -0.55 8.53 8.11 2gkoA1 ASN 38 HA 0.03 0.10 0.79 -0.75 4.76 4.93 2gkoA1 ASN 38 HB2 0.06 0.12 0.21 -0.04 2.88 3.23 2gkoA1 ASN 38 HB3 0.06 -0.02 0.17 -0.04 2.79 2.96 2gkoA1 ASN 38 HD21 -0.02 0.07 -0.18 -0.04 7.03 6.85 2gkoA1 ASN 38 HD22 0.00 0.06 -0.14 -0.04 7.74 7.62 2gkoA1 THR 39 H 0.03 0.26 0.10 -0.55 8.28 8.12 2gkoA1 THR 39 HA 0.04 0.11 0.21 -0.75 4.39 3.99 2gkoA1 THR 39 HB 0.03 0.12 0.04 -0.04 4.32 4.47 2gkoA1 THR 39 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 2gkoA1 ASN 40 H 0.03 -0.03 -0.39 -0.55 8.53 7.60 2gkoA1 ASN 40 HA 0.01 0.28 0.85 -0.75 4.76 5.14 2gkoA1 ASN 40 HB2 -0.00 -0.04 -0.02 -0.04 2.88 2.78 2gkoA1 ASN 40 HB3 -0.01 0.05 0.11 -0.04 2.79 2.90 2gkoA1 ASN 40 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 2gkoA1 ASN 40 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2gkoA1 HIS 41 H 0.10 0.37 -0.24 -0.55 8.41 8.08 2gkoA1 HIS 41 HA -0.06 0.16 0.47 -0.75 4.63 4.44 2gkoA1 HIS 41 HB2 -0.06 0.04 0.14 -0.04 3.26 3.35 2gkoA1 HIS 41 HB3 -0.05 -0.10 0.08 -0.04 3.20 3.09 2gkoA1 HIS 41 HD2 -0.17 0.03 0.07 -0.04 6.97 6.86 2gkoA1 HIS 41 HE1 -0.20 -0.01 -0.01 -0.04 7.75 7.48 2gkoA1 PRO 42 HA 0.00 0.14 0.35 -0.51 4.44 4.42 2gkoA1 PRO 42 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.18 2gkoA1 PRO 42 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 2gkoA1 PRO 42 HG2 -0.19 0.05 0.13 -0.04 2.03 1.97 2gkoA1 PRO 42 HG3 -0.13 0.10 0.14 -0.04 2.03 2.10 2gkoA1 PRO 42 HD2 -1.02 0.11 0.32 -0.04 3.68 3.04 2gkoA1 PRO 42 HD3 -0.26 0.26 0.33 -0.04 3.65 3.94 2gkoA1 ASP 43 H 0.60 0.12 -0.30 -0.55 8.40 8.27 2gkoA1 ASP 43 HA 0.03 0.10 0.77 -0.75 4.63 4.78 2gkoA1 ASP 43 HB2 0.04 0.01 0.03 -0.04 2.71 2.75 2gkoA1 ASP 43 HB3 -0.00 0.05 0.23 -0.04 2.70 2.94 2gkoA1 LEU 44 H 0.11 0.42 -0.29 -0.55 8.37 8.06 2gkoA1 LEU 44 HA -0.00 0.29 0.87 -0.75 4.35 4.75 2gkoA1 LEU 44 HB2 0.04 0.06 -0.02 -0.04 1.64 1.67 2gkoA1 LEU 44 HB3 0.00 0.01 -0.09 -0.04 1.64 1.51 2gkoA1 LEU 44 HG -0.19 -0.15 -0.33 -0.04 1.64 0.93 2gkoA1 LEU 44 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.70 2gkoA1 LEU 44 HD23 -0.07 0.05 -0.26 -0.04 0.89 0.56 2gkoA1 SER 45 H 0.05 0.37 0.02 -0.55 8.46 8.35 2gkoA1 SER 45 HA 0.03 0.13 0.20 -0.75 4.49 4.10 2gkoA1 SER 45 HB2 0.03 -0.02 -0.12 -0.04 3.95 3.79 2gkoA1 SER 45 HB3 0.02 -0.04 0.03 -0.04 3.93 3.91 2gkoA1 ASN 46 H 0.02 0.07 -0.26 -0.55 8.53 7.82 2gkoA1 ASN 46 HA 0.02 0.10 0.42 -0.75 4.76 4.54 2gkoA1 ASN 46 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 2gkoA1 ASN 46 HB3 0.02 0.11 -0.09 -0.04 2.79 2.79 2gkoA1 ASN 46 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 2gkoA1 ASN 46 HD22 0.02 0.06 0.00 -0.04 7.74 7.78 2gkoA1 ASN 47 H 0.02 0.32 -0.33 -0.55 8.53 8.00 2gkoA1 ASN 47 HA 0.03 0.24 0.87 -0.75 4.76 5.15 2gkoA1 ASN 47 HB2 0.02 -0.03 0.05 -0.04 2.88 2.87 2gkoA1 ASN 47 HB3 0.02 -0.11 0.12 -0.04 2.79 2.77 2gkoA1 ASN 47 HD21 0.02 0.53 0.06 -0.04 7.03 7.60 2gkoA1 ASN 47 HD22 0.01 0.06 0.04 -0.04 7.74 7.80 2gkoA1 VAL 48 H 0.04 0.34 -0.21 -0.55 8.24 7.86 2gkoA1 VAL 48 HA 0.08 -0.05 0.46 -0.75 4.13 3.86 2gkoA1 VAL 48 HB 0.04 0.18 0.16 -0.04 2.12 2.46 2gkoA1 VAL 48 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.70 2gkoA1 VAL 48 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 2gkoA1 GLU 49 H 0.16 0.52 0.41 -0.55 8.60 9.15 2gkoA1 GLU 49 HA 0.07 0.21 0.95 -0.75 4.29 4.76 2gkoA1 GLU 49 HB2 0.19 0.07 -0.08 -0.04 2.09 2.24 2gkoA1 GLU 49 HB3 0.40 -0.05 -0.02 -0.04 1.99 2.29 2gkoA1 GLU 49 HG2 0.07 -0.08 -0.19 -0.04 2.34 2.10 2gkoA1 GLU 49 HG3 0.09 0.02 0.02 -0.04 2.34 2.42 2gkoA1 GLN 50 H 0.15 0.40 0.39 -0.55 8.47 8.86 2gkoA1 GLN 50 HA -0.08 0.20 0.85 -0.75 4.36 4.57 2gkoA1 GLN 50 HB2 -0.32 -0.09 0.06 -0.04 2.15 1.76 2gkoA1 GLN 50 HB3 -0.11 -0.06 -0.04 -0.04 2.02 1.77 2gkoA1 GLN 50 HG2 -0.39 0.13 -0.12 -0.04 2.40 1.97 2gkoA1 GLN 50 HG3 -1.04 0.03 -0.24 -0.04 2.39 1.09 2gkoA1 GLN 50 HE21 -1.01 0.00 -0.10 -0.04 6.97 5.82 2gkoA1 GLN 50 HE22 -0.78 0.07 -0.11 -0.04 7.69 6.83 2gkoA1 CYS 51 H -0.01 0.20 -0.02 -0.55 8.50 8.13 2gkoA1 CYS 51 HA 0.11 0.27 0.73 -0.75 4.58 4.94 2gkoA1 CYS 51 HB2 0.05 0.12 -0.21 -0.04 2.97 2.89 2gkoA1 CYS 51 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.91 2gkoA1 LYS 52 H 0.11 0.65 0.33 -0.55 8.42 8.96 2gkoA1 LYS 52 HA -0.11 0.20 1.02 -0.75 4.32 4.68 2gkoA1 LYS 52 HB2 -0.57 -0.03 -0.01 -0.04 1.87 1.22 2gkoA1 LYS 52 HB3 -0.95 0.02 -0.10 -0.04 1.79 0.72 2gkoA1 LYS 52 HG2 -0.25 0.01 -0.08 -0.04 1.46 1.10 2gkoA1 LYS 52 HG3 -0.17 -0.20 -0.45 -0.04 1.46 0.60 2gkoA1 LYS 52 HD2 -0.53 0.00 -0.16 -0.04 1.69 0.96 2gkoA1 LYS 52 HD3 -1.56 0.02 -0.15 -0.04 1.68 -0.05 2gkoA1 LYS 52 HE2 -0.11 0.00 -0.07 -0.04 2.99 2.77 2gkoA1 LYS 52 HE3 -0.17 -0.04 -0.07 -0.04 2.99 2.67 2gkoA1 ASP 53 H -0.13 0.66 0.33 -0.55 8.40 8.71 2gkoA1 ASP 53 HA 0.04 0.02 1.08 -0.75 4.63 5.02 2gkoA1 ASP 53 HB2 -0.01 0.10 -0.22 -0.04 2.71 2.54 2gkoA1 ASP 53 HB3 -0.04 0.02 0.23 -0.04 2.70 2.87 2gkoA1 PHE 54 H 0.29 0.66 0.27 -0.55 8.34 9.00 2gkoA1 PHE 54 HA 0.05 0.29 0.71 -0.75 4.62 4.91 2gkoA1 PHE 54 HB2 0.02 0.07 0.10 -0.04 3.15 3.30 2gkoA1 PHE 54 HB3 0.03 0.01 0.21 -0.04 3.06 3.26 2gkoA1 PHE 54 HD2 -0.05 0.07 -0.15 -0.04 7.28 7.11 2gkoA1 PHE 54 HE2 -0.67 0.01 -0.23 -0.04 7.38 6.45 2gkoA1 PHE 54 HZ -0.93 0.02 -0.16 -0.04 7.32 6.22 2gkoA1 THR 55 H 0.08 0.00 -0.30 -0.55 8.28 7.51 2gkoA1 THR 55 HA 0.12 0.17 0.63 -0.75 4.39 4.56 2gkoA1 THR 55 HB 0.09 -0.01 0.00 -0.04 4.32 4.36 2gkoA1 THR 55 HG23 0.09 0.05 -0.56 -0.04 1.22 0.76 2gkoA1 VAL 56 H 0.01 0.22 -0.25 -0.55 8.24 7.67 2gkoA1 VAL 56 HA -0.01 0.10 0.79 -0.75 4.13 4.27 2gkoA1 VAL 56 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 2gkoA1 VAL 56 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 2gkoA1 VAL 56 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 2gkoA1 GLY 57 H -0.03 0.06 0.01 -0.55 8.43 7.92 2gkoA1 GLY 57 HA2 -0.05 -0.04 0.24 -0.51 4.01 3.65 2gkoA1 GLY 57 HA3 -0.07 0.17 0.38 -0.51 4.01 3.98 2gkoA1 THR 58 H -0.06 0.08 0.09 -0.55 8.28 7.84 2gkoA1 THR 58 HA -0.02 0.32 0.05 -0.75 4.39 3.98 2gkoA1 THR 58 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 2gkoA1 THR 58 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23 2gkoA1 ASN 59 H -0.25 0.11 0.09 -0.55 8.53 7.94 2gkoA1 ASN 59 HA 0.01 0.04 0.32 -0.75 4.76 4.37 2gkoA1 ASN 59 HB2 -0.17 0.03 0.11 -0.04 2.88 2.81 2gkoA1 ASN 59 HB3 0.13 0.03 -0.00 -0.04 2.79 2.91 2gkoA1 ASN 59 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2gkoA1 ASN 59 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 2gkoA1 PHE 60 H -0.61 0.20 0.04 -0.55 8.34 7.42 2gkoA1 PHE 60 HA -0.39 0.34 0.45 -0.75 4.62 4.27 2gkoA1 PHE 60 HB2 -1.06 -0.06 -0.27 -0.04 3.15 1.72 2gkoA1 PHE 60 HB3 -1.76 0.05 -0.35 -0.04 3.06 0.95 2gkoA1 PHE 60 HD2 -0.48 -0.01 -0.51 -0.04 7.28 6.24 2gkoA1 PHE 60 HE2 -0.42 0.00 -0.10 -0.04 7.38 6.82 2gkoA1 PHE 60 HZ -0.21 0.05 -0.07 -0.04 7.32 7.05 2gkoA1 THR 61 H -0.12 0.57 0.29 -0.55 8.28 8.48 2gkoA1 THR 61 HA -0.17 0.11 0.87 -0.75 4.39 4.44 2gkoA1 THR 61 HB -0.06 -0.10 0.21 -0.04 4.32 4.33 2gkoA1 THR 61 HG23 -0.06 0.05 -0.05 -0.04 1.22 1.11 2gkoA1 ASP 62 H -0.07 0.16 0.12 -0.55 8.40 8.06 2gkoA1 ASP 62 HA 0.08 0.06 0.68 -0.75 4.63 4.69 2gkoA1 ASP 62 HB2 0.07 0.01 0.10 -0.04 2.71 2.85 2gkoA1 ASP 62 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 2gkoA1 ASN 63 H -0.00 0.24 0.30 -0.55 8.53 8.52 2gkoA1 ASN 63 HA -0.00 0.02 0.37 -0.75 4.76 4.40 2gkoA1 ASN 63 HB2 -0.01 0.14 -0.07 -0.04 2.88 2.90 2gkoA1 ASN 63 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.92 2gkoA1 ASN 63 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 2gkoA1 ASN 63 HD22 -0.01 0.03 -0.16 -0.04 7.74 7.55 2gkoA1 SER 64 H -0.01 0.43 -0.27 -0.55 8.46 8.06 2gkoA1 SER 64 HA -0.00 0.03 0.56 -0.75 4.49 4.33 2gkoA1 SER 64 HB2 -0.02 0.20 -0.35 -0.04 3.95 3.74 2gkoA1 SER 64 HB3 -0.02 0.04 -0.14 -0.04 3.93 3.77 2gkoA1 CYS 65 H 0.01 0.12 0.02 -0.55 8.50 8.10 2gkoA1 CYS 65 HA 0.03 0.08 0.30 -0.75 4.58 4.23 2gkoA1 CYS 65 HB2 0.08 -0.13 0.07 -0.04 2.97 2.95 2gkoA1 CYS 65 HB3 0.07 0.17 -0.18 -0.04 2.97 2.99 2gkoA1 THR 66 H -0.00 0.14 0.07 -0.55 8.28 7.94 2gkoA1 THR 66 HA 0.00 0.06 0.27 -0.75 4.39 3.97 2gkoA1 THR 66 HB -0.02 0.00 0.09 -0.04 4.32 4.35 2gkoA1 THR 66 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.02 2gkoA1 ASP 67 H -0.01 0.17 -0.02 -0.55 8.40 7.99 2gkoA1 ASP 67 HA -0.13 0.38 0.84 -0.75 4.63 4.97 2gkoA1 ASP 67 HB2 -0.04 0.02 -0.68 -0.04 2.71 1.96 2gkoA1 ASP 67 HB3 -0.02 0.03 -0.06 -0.04 2.70 2.61 2gkoA1 ARG 68 H -0.27 0.26 0.12 -0.55 8.46 8.01 2gkoA1 ARG 68 HA -0.72 0.23 0.73 -0.75 4.34 3.83 2gkoA1 ARG 68 HB2 -0.24 -0.00 0.02 -0.04 1.90 1.64 2gkoA1 ARG 68 HB3 -0.29 0.05 0.12 -0.04 1.80 1.65 2gkoA1 ARG 68 HG2 -0.12 0.07 -0.10 -0.04 1.67 1.48 2gkoA1 ARG 68 HG3 -0.13 -0.08 -0.46 -0.04 1.67 0.96 2gkoA1 ARG 68 HD2 -0.09 -0.02 -0.05 -0.04 3.22 3.03 2gkoA1 ARG 68 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 2gkoA1 GLN 69 H -0.52 -0.13 0.00 -0.55 8.47 7.28 2gkoA1 GLN 69 HA -0.47 0.33 0.91 -0.75 4.36 4.38 2gkoA1 GLN 69 HB2 -0.40 -0.15 0.19 -0.04 2.15 1.74 2gkoA1 GLN 69 HB3 -0.56 -0.00 0.06 -0.04 2.02 1.48 2gkoA1 GLN 69 HG2 -0.29 0.01 -0.19 -0.04 2.40 1.89 2gkoA1 GLN 69 HG3 -0.27 0.06 0.01 -0.04 2.39 2.15 2gkoA1 GLN 69 HE21 -0.15 0.03 0.08 -0.04 6.97 6.89 2gkoA1 GLN 69 HE22 -0.21 0.08 0.08 -0.04 7.69 7.59 2gkoA1 GLY 70 H -0.49 -0.03 0.02 -0.55 8.43 7.38 2gkoA1 GLY 70 HA2 -0.89 -0.13 0.35 -0.51 4.01 2.84 2gkoA1 GLY 70 HA3 -2.47 0.38 0.85 -0.51 4.01 2.25 2gkoA1 HIS 71 H -0.28 0.16 -0.11 -0.55 8.41 7.65 2gkoA1 HIS 71 HA 0.06 0.16 0.25 -0.75 4.63 4.34 2gkoA1 HIS 71 HB2 -0.06 -0.16 0.15 -0.04 3.26 3.15 2gkoA1 HIS 71 HB3 0.00 0.11 -0.02 -0.04 3.20 3.25 2gkoA1 HIS 71 HD2 0.15 -0.02 -0.10 -0.04 6.97 6.96 2gkoA1 HIS 71 HE1 0.00 0.05 0.03 -0.04 7.75 7.79 2gkoA1 GLY 72 H -0.02 -0.01 -0.06 -0.55 8.43 7.79 2gkoA1 GLY 72 HA2 0.05 0.09 0.42 -0.51 4.01 4.06 2gkoA1 GLY 72 HA3 0.01 0.32 0.33 -0.51 4.01 4.17 2gkoA1 THR 73 H -0.07 -0.06 -0.33 -0.55 8.28 7.27 2gkoA1 THR 73 HA -0.03 0.09 0.41 -0.75 4.39 4.11 2gkoA1 THR 73 HB -0.09 0.06 -0.12 -0.04 4.32 4.12 2gkoA1 THR 73 HG23 -0.07 0.08 -0.39 -0.04 1.22 0.79 2gkoA1 HIS 74 H 0.15 0.41 -0.18 -0.55 8.41 8.24 2gkoA1 HIS 74 HA 0.11 0.18 0.38 -0.75 4.63 4.55 2gkoA1 HIS 74 HB2 0.51 0.02 0.05 -0.04 3.26 3.80 2gkoA1 HIS 74 HB3 0.21 -0.01 0.07 -0.04 3.20 3.43 2gkoA1 HIS 74 HD2 0.25 -0.07 -0.18 -0.04 6.97 6.93 2gkoA1 HIS 74 HE1 0.07 -0.00 -0.22 -0.04 7.75 7.55 2gkoA1 VAL 75 H 0.16 0.54 -0.07 -0.55 8.24 8.32 2gkoA1 VAL 75 HA 0.09 0.07 0.39 -0.75 4.13 3.93 2gkoA1 VAL 75 HB 0.06 0.01 0.14 -0.04 2.12 2.29 2gkoA1 VAL 75 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2gkoA1 VAL 75 HG23 0.08 0.05 0.02 -0.04 0.95 1.06 2gkoA1 ALA 76 H 0.02 0.55 -0.19 -0.55 8.40 8.23 2gkoA1 ALA 76 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2gkoA1 ALA 76 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 2gkoA1 GLY 77 H -0.07 0.45 -0.35 -0.55 8.43 7.90 2gkoA1 GLY 77 HA2 -0.10 0.01 0.26 -0.51 4.01 3.67 2gkoA1 GLY 77 HA3 -0.15 -0.08 0.30 -0.51 4.01 3.57 2gkoA1 SER 78 H -0.10 0.43 -0.14 -0.55 8.46 8.11 2gkoA1 SER 78 HA -0.19 0.08 0.43 -0.75 4.49 4.06 2gkoA1 SER 78 HB2 -0.15 0.05 0.03 -0.04 3.95 3.84 2gkoA1 SER 78 HB3 -0.65 -0.01 -0.05 -0.04 3.93 3.18 2gkoA1 ALA 79 H -0.08 0.35 -0.32 -0.55 8.40 7.81 2gkoA1 ALA 79 HA -0.07 0.15 0.53 -0.75 4.34 4.19 2gkoA1 ALA 79 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 2gkoA1 LEU 80 H -0.04 0.35 -0.11 -0.55 8.37 8.02 2gkoA1 LEU 80 HA 0.01 0.03 0.34 -0.75 4.35 3.98 2gkoA1 LEU 80 HB2 -0.00 0.13 0.01 -0.04 1.64 1.73 2gkoA1 LEU 80 HB3 -0.01 0.08 -0.32 -0.04 1.64 1.35 2gkoA1 LEU 80 HG -0.03 -0.09 -0.17 -0.04 1.64 1.32 2gkoA1 LEU 80 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2gkoA1 LEU 80 HD23 -0.03 0.01 -0.32 -0.04 0.89 0.51 2gkoA1 ALA 81 H -0.04 0.31 0.11 -0.55 8.40 8.24 2gkoA1 ALA 81 HA -0.05 0.19 0.57 -0.75 4.34 4.30 2gkoA1 ALA 81 HB3 -0.06 -0.06 -0.01 -0.04 1.41 1.24 2gkoA1 ASN 82 H -0.08 0.31 0.38 -0.55 8.53 8.59 2gkoA1 ASN 82 HA -0.02 0.22 0.85 -0.75 4.76 5.06 2gkoA1 ASN 82 HB2 0.00 0.03 0.17 -0.04 2.88 3.04 2gkoA1 ASN 82 HB3 -0.00 0.27 0.06 -0.04 2.79 3.07 2gkoA1 ASN 82 HD21 0.00 -0.21 -0.14 -0.04 7.03 6.64 2gkoA1 ASN 82 HD22 0.01 0.17 -0.10 -0.04 7.74 7.77 2gkoA1 GLY 83 H -0.36 0.39 0.02 -0.55 8.43 7.94 2gkoA1 GLY 83 HA2 -0.59 0.04 -0.27 -0.51 4.01 2.69 2gkoA1 GLY 83 HA3 -1.14 0.19 0.24 -0.51 4.01 2.79 2gkoA1 GLY 84 H -0.11 0.08 -0.32 -0.55 8.43 7.53 2gkoA1 GLY 84 HA2 -0.01 0.28 0.32 -0.51 4.01 4.09 2gkoA1 GLY 84 HA3 -0.01 -0.12 0.37 -0.51 4.01 3.73 2gkoA1 THR 85 H 0.00 0.05 0.20 -0.55 8.28 7.99 2gkoA1 THR 85 HA 0.01 0.23 0.77 -0.75 4.39 4.64 2gkoA1 THR 85 HB 0.01 0.04 0.20 -0.04 4.32 4.54 2gkoA1 THR 85 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2gkoA1 GLY 86 H -0.01 0.34 -0.17 -0.55 8.43 8.04 2gkoA1 GLY 86 HA2 0.08 0.08 0.21 -0.51 4.01 3.87 2gkoA1 GLY 86 HA3 0.05 0.16 0.80 -0.51 4.01 4.52 2gkoA1 SER 87 H 0.02 -0.03 0.05 -0.55 8.46 7.95 2gkoA1 SER 87 HA 0.03 0.23 0.70 -0.75 4.49 4.69 2gkoA1 SER 87 HB2 0.02 -0.08 0.04 -0.04 3.95 3.90 2gkoA1 SER 87 HB3 0.02 0.03 0.13 -0.04 3.93 4.06 2gkoA1 GLY 88 H -0.03 0.44 -0.07 -0.55 8.43 8.23 2gkoA1 GLY 88 HA2 0.06 -0.02 0.67 -0.51 4.01 4.21 2gkoA1 GLY 88 HA3 0.04 -0.11 0.16 -0.51 4.01 3.59 2gkoA1 VAL 89 H 0.15 -0.05 0.11 -0.55 8.24 7.91 2gkoA1 VAL 89 HA 0.07 0.38 0.81 -0.75 4.13 4.63 2gkoA1 VAL 89 HB 0.16 -0.08 0.03 -0.04 2.12 2.20 2gkoA1 VAL 89 HG13 0.12 -0.06 -0.14 -0.04 0.97 0.84 2gkoA1 VAL 89 HG23 0.17 0.06 -0.13 -0.04 0.95 1.01 2gkoA1 TYR 90 H 0.18 0.64 0.27 -0.55 8.29 8.83 2gkoA1 TYR 90 HA -0.00 0.08 0.58 -0.75 4.56 4.46 2gkoA1 TYR 90 HB2 -0.05 0.09 0.05 -0.04 3.06 3.10 2gkoA1 TYR 90 HB3 -0.07 0.11 -0.07 -0.04 2.98 2.91 2gkoA1 TYR 90 HD2 -0.02 0.11 -0.07 -0.04 7.15 7.13 2gkoA1 TYR 90 HE2 -0.01 0.12 -0.04 -0.04 6.85 6.88 2gkoA1 GLY 91 H 0.06 0.64 0.07 -0.55 8.43 8.66 2gkoA1 GLY 91 HA2 -0.01 0.11 0.80 -0.51 4.01 4.40 2gkoA1 GLY 91 HA3 -0.01 -0.07 0.08 -0.51 4.01 3.49 2gkoA1 VAL 92 H -0.01 0.47 0.06 -0.55 8.24 8.21 2gkoA1 VAL 92 HA 0.28 0.00 0.15 -0.75 4.13 3.81 2gkoA1 VAL 92 HB 0.04 -0.00 0.19 -0.04 2.12 2.31 2gkoA1 VAL 92 HG13 0.10 0.02 -0.22 -0.04 0.97 0.83 2gkoA1 VAL 92 HG23 0.08 0.04 0.12 -0.04 0.95 1.15 2gkoA1 ALA 93 H 0.05 0.50 -0.07 -0.55 8.40 8.33 2gkoA1 ALA 93 HA 0.09 0.26 0.68 -0.75 4.34 4.62 2gkoA1 ALA 93 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2gkoA1 PRO 94 HA 0.04 0.21 0.09 -0.51 4.44 4.28 2gkoA1 PRO 94 HB2 0.11 -0.02 -0.03 -0.04 2.28 2.30 2gkoA1 PRO 94 HB3 0.15 0.14 0.03 -0.04 2.02 2.31 2gkoA1 PRO 94 HG2 0.09 -0.09 -0.20 -0.04 2.03 1.78 2gkoA1 PRO 94 HG3 0.13 0.03 -0.53 -0.04 2.03 1.62 2gkoA1 PRO 94 HD2 0.11 0.21 -0.28 -0.04 3.68 3.68 2gkoA1 PRO 94 HD3 0.11 0.31 -0.41 -0.04 3.65 3.62 2gkoA1 GLU 95 H 0.05 0.46 -0.42 -0.55 8.60 8.14 2gkoA1 GLU 95 HA 0.03 0.20 0.80 -0.75 4.29 4.56 2gkoA1 GLU 95 HB2 0.03 -0.07 -0.47 -0.04 2.09 1.54 2gkoA1 GLU 95 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.88 2gkoA1 GLU 95 HG2 0.04 0.08 -0.05 -0.04 2.34 2.37 2gkoA1 GLU 95 HG3 0.05 -0.02 -0.15 -0.04 2.34 2.19 2gkoA1 ALA 96 H 0.01 0.41 -0.15 -0.55 8.40 8.12 2gkoA1 ALA 96 HA -0.04 0.20 0.53 -0.75 4.34 4.28 2gkoA1 ALA 96 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 2gkoA1 ASP 97 H -0.09 0.64 0.31 -0.55 8.40 8.71 2gkoA1 ASP 97 HA 0.03 0.27 0.81 -0.75 4.63 4.99 2gkoA1 ASP 97 HB2 -0.07 -0.09 -0.00 -0.04 2.71 2.50 2gkoA1 ASP 97 HB3 0.16 -0.04 -0.07 -0.04 2.70 2.71 2gkoA1 LEU 98 H 0.08 0.88 0.27 -0.55 8.37 9.05 2gkoA1 LEU 98 HA 0.00 0.19 0.75 -0.75 4.35 4.54 2gkoA1 LEU 98 HB2 0.03 0.07 -0.09 -0.04 1.64 1.61 2gkoA1 LEU 98 HB3 0.07 0.02 -0.08 -0.04 1.64 1.62 2gkoA1 LEU 98 HG 0.09 -0.11 -0.38 -0.04 1.64 1.21 2gkoA1 LEU 98 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 2gkoA1 LEU 98 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 2gkoA1 TRP 99 H 0.07 0.77 0.24 -0.55 7.97 8.50 2gkoA1 TRP 99 HA -0.01 0.06 0.86 -0.75 4.62 4.78 2gkoA1 TRP 99 HB2 -0.35 -0.04 0.05 -0.04 3.23 2.84 2gkoA1 TRP 99 HB3 -0.48 -0.05 -0.09 -0.04 3.23 2.57 2gkoA1 TRP 99 HD1 -0.03 0.04 -0.76 -0.04 7.22 6.43 2gkoA1 TRP 99 HE1 -0.03 0.08 -0.19 -0.04 10.20 10.01 2gkoA1 TRP 99 HE3 -0.33 -0.09 -0.12 -0.04 7.59 7.01 2gkoA1 TRP 99 HZ2 -0.05 0.08 -0.15 -0.04 7.44 7.28 2gkoA1 TRP 99 HZ3 -0.06 0.04 -0.06 -0.04 7.13 7.01 2gkoA1 TRP 99 HH2 -0.06 0.07 -0.30 -0.04 7.19 6.85 2gkoA1 ALA 100 H 0.20 0.74 0.05 -0.55 8.40 8.84 2gkoA1 ALA 100 HA 0.12 0.11 0.63 -0.75 4.34 4.45 2gkoA1 ALA 100 HB3 0.10 -0.02 0.06 -0.04 1.41 1.51 2gkoA1 TYR 101 H 0.23 0.62 0.17 -0.55 8.29 8.76 2gkoA1 TYR 101 HA 0.20 0.26 0.89 -0.75 4.56 5.17 2gkoA1 TYR 101 HB2 0.09 0.02 -0.06 -0.04 3.06 3.07 2gkoA1 TYR 101 HB3 0.07 -0.04 -0.12 -0.04 2.98 2.85 2gkoA1 TYR 101 HD2 0.05 0.01 -0.52 -0.04 7.15 6.64 2gkoA1 TYR 101 HE2 0.05 -0.00 -0.20 -0.04 6.85 6.66 2gkoA1 LYS 102 H 0.22 0.75 0.38 -0.55 8.42 9.21 2gkoA1 LYS 102 HA 0.11 0.08 0.61 -0.75 4.32 4.36 2gkoA1 LYS 102 HB2 0.07 -0.02 -0.03 -0.04 1.87 1.85 2gkoA1 LYS 102 HB3 0.09 -0.09 0.22 -0.04 1.79 1.97 2gkoA1 LYS 102 HG2 0.05 -0.09 -0.32 -0.04 1.46 1.06 2gkoA1 LYS 102 HG3 0.02 -0.01 -0.35 -0.04 1.46 1.08 2gkoA1 LYS 102 HD2 0.00 0.07 -0.25 -0.04 1.69 1.47 2gkoA1 LYS 102 HD3 0.01 -0.12 -0.10 -0.04 1.68 1.43 2gkoA1 LYS 102 HE2 -0.01 -0.14 -0.02 -0.04 2.99 2.77 2gkoA1 LYS 102 HE3 -0.04 0.18 0.07 -0.04 2.99 3.16 2gkoA1 VAL 103 H 0.09 0.51 0.35 -0.55 8.24 8.64 2gkoA1 VAL 103 HA 0.13 0.16 0.65 -0.75 4.13 4.32 2gkoA1 VAL 103 HB 0.04 -0.07 -0.15 -0.04 2.12 1.90 2gkoA1 VAL 103 HG13 0.00 0.06 -0.29 -0.04 0.97 0.70 2gkoA1 VAL 103 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 2gkoA1 LEU 104 H 0.03 0.34 0.01 -0.55 8.37 8.21 2gkoA1 LEU 104 HA -0.03 0.04 0.55 -0.75 4.35 4.16 2gkoA1 LEU 104 HB2 -0.02 -0.09 -0.06 -0.04 1.64 1.43 2gkoA1 LEU 104 HB3 -0.04 0.04 0.03 -0.04 1.64 1.63 2gkoA1 LEU 104 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 2gkoA1 LEU 104 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2gkoA1 LEU 104 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 2gkoA1 GLY 105 H -0.04 0.30 -0.10 -0.55 8.43 8.04 2gkoA1 GLY 105 HA2 0.00 0.07 0.29 -0.51 4.01 3.86 2gkoA1 GLY 105 HA3 0.04 0.12 0.16 -0.51 4.01 3.82 2gkoA1 ASP 106 H -0.02 0.11 0.11 -0.55 8.40 8.05 2gkoA1 ASP 106 HA -0.07 -0.01 0.36 -0.75 4.63 4.16 2gkoA1 ASP 106 HB2 -0.03 0.04 0.06 -0.04 2.71 2.74 2gkoA1 ASP 106 HB3 -0.06 0.02 0.08 -0.04 2.70 2.69 2gkoA1 ASP 107 H -0.02 0.25 0.17 -0.55 8.40 8.26 2gkoA1 ASP 107 HA -0.07 0.21 0.30 -0.75 4.63 4.32 2gkoA1 ASP 107 HB2 -0.06 0.00 0.10 -0.04 2.71 2.71 2gkoA1 ASP 107 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.63 2gkoA1 GLY 108 H -0.07 0.21 0.10 -0.55 8.43 8.12 2gkoA1 GLY 108 HA2 -0.05 0.04 0.40 -0.51 4.01 3.88 2gkoA1 GLY 108 HA3 -0.06 0.14 0.04 -0.51 4.01 3.62 2gkoA1 SER 109 H -0.14 0.17 -0.15 -0.55 8.46 7.79 2gkoA1 SER 109 HA -0.10 0.35 0.13 -0.75 4.49 4.11 2gkoA1 SER 109 HB2 -0.07 -0.03 -0.03 -0.04 3.95 3.78 2gkoA1 SER 109 HB3 -0.07 -0.08 0.23 -0.04 3.93 3.96 2gkoA1 GLY 110 H -0.14 0.17 0.10 -0.55 8.43 8.02 2gkoA1 GLY 110 HA2 -0.12 0.11 0.02 -0.51 4.01 3.51 2gkoA1 GLY 110 HA3 -0.07 0.03 0.21 -0.51 4.01 3.67 2gkoA1 TYR 111 H -0.05 0.24 0.24 -0.55 8.29 8.18 2gkoA1 TYR 111 HA 0.01 0.12 0.68 -0.75 4.56 4.61 2gkoA1 TYR 111 HB2 0.02 0.02 0.19 -0.04 3.06 3.25 2gkoA1 TYR 111 HB3 0.01 -0.08 0.12 -0.04 2.98 2.99 2gkoA1 TYR 111 HD2 0.01 -0.02 0.08 -0.04 7.15 7.18 2gkoA1 TYR 111 HE2 0.00 0.05 0.00 -0.04 6.85 6.86 2gkoA1 ALA 112 H 0.13 0.22 0.22 -0.55 8.40 8.42 2gkoA1 ALA 112 HA 0.05 0.10 0.36 -0.75 4.34 4.10 2gkoA1 ALA 112 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2gkoA1 ASP 113 H 0.09 0.11 -0.18 -0.55 8.40 7.87 2gkoA1 ASP 113 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2gkoA1 ASP 113 HB2 0.03 0.10 0.02 -0.04 2.71 2.82 2gkoA1 ASP 113 HB3 0.02 0.00 0.06 -0.04 2.70 2.74 2gkoA1 ASP 114 H 0.12 0.08 -0.23 -0.55 8.40 7.83 2gkoA1 ASP 114 HA 0.13 0.20 0.55 -0.75 4.63 4.75 2gkoA1 ASP 114 HB2 0.13 0.07 0.13 -0.04 2.71 3.01 2gkoA1 ASP 114 HB3 0.15 -0.01 -0.09 -0.04 2.70 2.71 2gkoA1 ILE 115 H 0.06 0.40 -0.13 -0.55 8.25 8.03 2gkoA1 ILE 115 HA -0.02 0.04 0.39 -0.75 4.18 3.83 2gkoA1 ILE 115 HB 0.03 0.02 0.06 -0.04 1.89 1.96 2gkoA1 ILE 115 HG12 0.02 -0.04 -0.13 -0.04 1.49 1.30 2gkoA1 ILE 115 HG13 0.04 0.11 -0.07 -0.04 1.21 1.25 2gkoA1 ILE 115 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 2gkoA1 ILE 115 HD13 0.02 -0.03 -0.25 -0.04 0.88 0.58 2gkoA1 ALA 116 H 0.02 0.57 -0.17 -0.55 8.40 8.28 2gkoA1 ALA 116 HA 0.01 0.01 0.40 -0.75 4.34 4.00 2gkoA1 ALA 116 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.30 2gkoA1 GLU 117 H 0.01 0.52 -0.22 -0.55 8.60 8.37 2gkoA1 GLU 117 HA 0.04 0.00 0.40 -0.75 4.29 3.97 2gkoA1 GLU 117 HB2 0.09 0.04 0.17 -0.04 2.09 2.34 2gkoA1 GLU 117 HB3 0.14 0.15 0.19 -0.04 1.99 2.42 2gkoA1 GLU 117 HG2 0.30 0.12 0.03 -0.04 2.34 2.74 2gkoA1 GLU 117 HG3 0.39 -0.05 -0.17 -0.04 2.34 2.47 2gkoA1 ALA 118 H -0.30 0.46 -0.27 -0.55 8.40 7.75 2gkoA1 ALA 118 HA -1.15 0.03 0.38 -0.75 4.34 2.84 2gkoA1 ALA 118 HB3 -0.67 0.02 -0.00 -0.04 1.41 0.72 2gkoA1 ILE 119 H -0.05 0.53 -0.16 -0.55 8.25 8.02 2gkoA1 ILE 119 HA 0.08 0.02 0.38 -0.75 4.18 3.92 2gkoA1 ILE 119 HB 0.05 0.06 0.09 -0.04 1.89 2.05 2gkoA1 ILE 119 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.41 2gkoA1 ILE 119 HG13 0.01 0.15 0.02 -0.04 1.21 1.35 2gkoA1 ILE 119 HG23 0.11 -0.00 -0.35 -0.04 0.93 0.65 2gkoA1 ILE 119 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.72 2gkoA1 ARG 120 H 0.05 0.58 -0.10 -0.55 8.46 8.44 2gkoA1 ARG 120 HA 0.30 0.04 0.45 -0.75 4.34 4.37 2gkoA1 ARG 120 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 2gkoA1 ARG 120 HB3 -0.07 -0.03 -0.01 -0.04 1.80 1.66 2gkoA1 ARG 120 HG2 -0.31 -0.01 0.06 -0.04 1.67 1.36 2gkoA1 ARG 120 HG3 -0.04 0.09 0.11 -0.04 1.67 1.79 2gkoA1 ARG 120 HD2 -0.20 -0.05 -0.04 -0.04 3.22 2.88 2gkoA1 ARG 120 HD3 -0.10 -0.02 -0.07 -0.04 3.22 2.99 2gkoA1 HIS 121 H 0.18 0.58 -0.22 -0.55 8.41 8.41 2gkoA1 HIS 121 HA 0.16 0.00 0.39 -0.75 4.63 4.43 2gkoA1 HIS 121 HB2 0.21 0.06 0.05 -0.04 3.26 3.54 2gkoA1 HIS 121 HB3 0.05 0.06 0.07 -0.04 3.20 3.34 2gkoA1 HIS 121 HD2 -0.40 -0.01 -0.19 -0.04 6.97 6.33 2gkoA1 HIS 121 HE1 0.12 0.02 -0.07 -0.04 7.75 7.78 2gkoA1 ALA 122 H 0.27 0.56 -0.22 -0.55 8.40 8.46 2gkoA1 ALA 122 HA 0.39 -0.00 0.33 -0.75 4.34 4.30 2gkoA1 ALA 122 HB3 0.20 0.03 0.04 -0.04 1.41 1.64 2gkoA1 GLY 123 H 0.18 0.46 -0.18 -0.55 8.43 8.35 2gkoA1 GLY 123 HA2 0.07 0.06 0.48 -0.51 4.01 4.11 2gkoA1 GLY 123 HA3 0.11 0.04 0.32 -0.51 4.01 3.97 2gkoA1 ASP 124 H 0.16 0.52 -0.14 -0.55 8.40 8.39 2gkoA1 ASP 124 HA 0.09 0.03 0.41 -0.75 4.63 4.41 2gkoA1 ASP 124 HB2 0.09 0.07 0.15 -0.04 2.71 2.99 2gkoA1 ASP 124 HB3 0.11 -0.05 0.03 -0.04 2.70 2.74 2gkoA1 GLN 125 H -0.02 0.56 -0.21 -0.55 8.47 8.25 2gkoA1 GLN 125 HA -0.03 -0.01 0.47 -0.75 4.36 4.04 2gkoA1 GLN 125 HB2 0.18 0.12 0.10 -0.04 2.15 2.51 2gkoA1 GLN 125 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.83 2gkoA1 GLN 125 HG2 -0.71 0.09 -0.01 -0.04 2.40 1.73 2gkoA1 GLN 125 HG3 -0.49 -0.09 -0.10 -0.04 2.39 1.66 2gkoA1 GLN 125 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.85 2gkoA1 GLN 125 HE22 -0.11 -0.01 -0.11 -0.04 7.69 7.42 2gkoA1 ALA 126 H 0.14 0.51 -0.14 -0.55 8.40 8.37 2gkoA1 ALA 126 HA 0.09 0.02 0.38 -0.75 4.34 4.08 2gkoA1 ALA 126 HB3 0.01 0.06 0.12 -0.04 1.41 1.55 2gkoA1 THR 127 H 0.04 0.36 -0.29 -0.55 8.28 7.83 2gkoA1 THR 127 HA 0.00 0.08 0.44 -0.75 4.39 4.16 2gkoA1 THR 127 HB 0.03 0.07 0.21 -0.04 4.32 4.58 2gkoA1 THR 127 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.13 2gkoA1 ALA 128 H 0.03 0.57 0.03 -0.55 8.40 8.49 2gkoA1 ALA 128 HA 0.02 -0.00 0.32 -0.75 4.34 3.92 2gkoA1 ALA 128 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 2gkoA1 LEU 129 H 0.05 0.57 -0.21 -0.55 8.37 8.23 2gkoA1 LEU 129 HA 0.03 0.06 0.61 -0.75 4.35 4.29 2gkoA1 LEU 129 HB2 0.12 0.10 -0.03 -0.04 1.64 1.79 2gkoA1 LEU 129 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 2gkoA1 LEU 129 HG 0.03 0.05 0.03 -0.04 1.64 1.71 2gkoA1 LEU 129 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 2gkoA1 LEU 129 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 2gkoA1 ASN 130 H 0.02 0.25 -0.49 -0.55 8.53 7.77 2gkoA1 ASN 130 HA -0.01 0.09 0.40 -0.75 4.76 4.49 2gkoA1 ASN 130 HB2 -0.00 -0.01 -0.03 -0.04 2.88 2.79 2gkoA1 ASN 130 HB3 -0.01 0.07 0.15 -0.04 2.79 2.96 2gkoA1 ASN 130 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.97 2gkoA1 ASN 130 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.74 2gkoA1 THR 131 H -0.01 0.47 0.12 -0.55 8.28 8.31 2gkoA1 THR 131 HA -0.12 0.18 0.87 -0.75 4.39 4.57 2gkoA1 THR 131 HB 0.03 0.10 -0.32 -0.04 4.32 4.09 2gkoA1 THR 131 HG23 0.13 -0.02 -0.25 -0.04 1.22 1.04 2gkoA1 LYS 132 H -0.37 0.22 0.20 -0.55 8.42 7.92 2gkoA1 LYS 132 HA -0.55 0.14 0.73 -0.75 4.32 3.88 2gkoA1 LYS 132 HB2 -0.98 -0.02 0.13 -0.04 1.87 0.95 2gkoA1 LYS 132 HB3 -2.47 -0.04 0.01 -0.04 1.79 -0.75 2gkoA1 LYS 132 HG2 -0.51 0.00 0.03 -0.04 1.46 0.94 2gkoA1 LYS 132 HG3 -1.16 0.11 0.01 -0.04 1.46 0.38 2gkoA1 LYS 132 HD2 -0.45 -0.06 0.01 -0.04 1.69 1.15 2gkoA1 LYS 132 HD3 -0.27 -0.01 -0.27 -0.04 1.68 1.09 2gkoA1 LYS 132 HE2 -0.07 0.04 0.02 -0.04 2.99 2.94 2gkoA1 LYS 132 HE3 0.20 0.21 -0.04 -0.04 2.99 3.32 2gkoA1 VAL 133 H -0.34 0.27 0.22 -0.55 8.24 7.84 2gkoA1 VAL 133 HA -0.52 0.30 1.00 -0.75 4.13 4.15 2gkoA1 VAL 133 HB -0.14 -0.03 0.04 -0.04 2.12 1.95 2gkoA1 VAL 133 HG13 -0.32 -0.04 -0.25 -0.04 0.97 0.32 2gkoA1 VAL 133 HG23 -0.47 0.04 -0.30 -0.04 0.95 0.19 2gkoA1 VAL 134 H -0.22 0.83 0.36 -0.55 8.24 8.66 2gkoA1 VAL 134 HA 0.11 0.25 1.01 -0.75 4.13 4.75 2gkoA1 VAL 134 HB -0.02 -0.04 0.17 -0.04 2.12 2.18 2gkoA1 VAL 134 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 2gkoA1 VAL 134 HG23 0.27 0.01 -0.15 -0.04 0.95 1.04 2gkoA1 ILE 135 H 0.02 0.60 0.22 -0.55 8.25 8.54 2gkoA1 ILE 135 HA -0.06 0.14 0.94 -0.75 4.18 4.45 2gkoA1 ILE 135 HB 0.04 -0.00 0.13 -0.04 1.89 2.01 2gkoA1 ILE 135 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.44 2gkoA1 ILE 135 HG13 0.00 0.02 -0.10 -0.04 1.21 1.09 2gkoA1 ILE 135 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 2gkoA1 ILE 135 HD13 0.07 -0.00 -0.06 -0.04 0.88 0.85 2gkoA1 ASN 136 H -0.03 0.74 0.31 -0.55 8.53 9.00 2gkoA1 ASN 136 HA 0.01 0.30 0.91 -0.75 4.76 5.23 2gkoA1 ASN 136 HB2 -0.01 0.06 -0.12 -0.04 2.88 2.77 2gkoA1 ASN 136 HB3 -0.01 -0.07 0.06 -0.04 2.79 2.73 2gkoA1 ASN 136 HD21 0.02 -0.02 -0.22 -0.04 7.03 6.78 2gkoA1 ASN 136 HD22 0.02 -0.09 -0.28 -0.04 7.74 7.34 2gkoA1 MET 137 H 0.02 0.80 0.25 -0.55 8.47 8.99 2gkoA1 MET 137 HA 0.03 0.22 0.96 -0.75 4.52 4.98 2gkoA1 MET 137 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 2gkoA1 MET 137 HB3 0.03 -0.06 0.08 -0.04 2.03 2.03 2gkoA1 MET 137 HG2 0.03 0.05 0.03 -0.04 2.63 2.70 2gkoA1 MET 137 HG3 0.03 0.02 -0.27 -0.04 2.56 2.30 2gkoA1 MET 137 HE3 0.04 0.01 -0.12 -0.04 2.10 2.00 2gkoA1 SER 138 H 0.03 0.30 -0.04 -0.55 8.46 8.20 2gkoA1 SER 138 HA 0.02 0.01 0.76 -0.75 4.49 4.53 2gkoA1 SER 138 HB2 0.03 -0.01 0.16 -0.04 3.95 4.10 2gkoA1 SER 138 HB3 0.01 -0.12 0.23 -0.04 3.93 4.01 2gkoA1 LEU 139 H 0.02 0.59 -0.12 -0.55 8.37 8.32 2gkoA1 LEU 139 HA 0.02 0.05 0.61 -0.75 4.35 4.28 2gkoA1 LEU 139 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 2gkoA1 LEU 139 HB3 0.04 0.07 -0.19 -0.04 1.64 1.52 2gkoA1 LEU 139 HG 0.03 -0.08 -0.23 -0.04 1.64 1.31 2gkoA1 LEU 139 HD13 0.03 0.02 -0.24 -0.04 0.93 0.70 2gkoA1 LEU 139 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 2gkoA1 GLY 140 H 0.03 0.26 0.21 -0.55 8.43 8.38 2gkoA1 GLY 140 HA2 0.05 0.42 0.57 -0.51 4.01 4.53 2gkoA1 GLY 140 HA3 0.03 -0.02 0.24 -0.51 4.01 3.75 2gkoA1 SER 141 H 0.09 0.54 0.39 -0.55 8.46 8.93 2gkoA1 SER 141 HA 0.05 0.09 0.59 -0.75 4.49 4.46 2gkoA1 SER 141 HB2 0.04 0.07 0.15 -0.04 3.95 4.17 2gkoA1 SER 141 HB3 0.06 0.04 0.03 -0.04 3.93 4.02 2gkoA1 SER 142 H 0.06 0.15 0.18 -0.55 8.46 8.31 2gkoA1 SER 142 HA 0.11 0.17 0.53 -0.75 4.49 4.55 2gkoA1 SER 142 HB2 0.08 0.09 0.07 -0.04 3.95 4.15 2gkoA1 SER 142 HB3 0.05 0.04 0.12 -0.04 3.93 4.10 2gkoA1 GLY 143 H 0.08 -0.04 -0.14 -0.55 8.43 7.79 2gkoA1 GLY 143 HA2 0.02 0.19 0.68 -0.51 4.01 4.39 2gkoA1 GLY 143 HA3 0.01 0.01 0.22 -0.51 4.01 3.73 2gkoA1 GLU 144 H -0.26 0.22 0.11 -0.55 8.60 8.12 2gkoA1 GLU 144 HA -0.43 0.08 0.70 -0.75 4.29 3.89 2gkoA1 GLU 144 HB2 -1.59 0.09 -0.00 -0.04 2.09 0.56 2gkoA1 GLU 144 HB3 -0.42 0.02 0.11 -0.04 1.99 1.65 2gkoA1 GLU 144 HG2 -0.25 -0.06 -0.47 -0.04 2.34 1.53 2gkoA1 GLU 144 HG3 -0.48 -0.03 -0.09 -0.04 2.34 1.70 2gkoA1 SER 145 H -0.08 0.21 0.11 -0.55 8.46 8.15 2gkoA1 SER 145 HA -0.04 0.17 0.69 -0.75 4.49 4.55 2gkoA1 SER 145 HB2 -0.00 0.12 0.07 -0.04 3.95 4.10 2gkoA1 SER 145 HB3 -0.00 0.05 0.17 -0.04 3.93 4.11 2gkoA1 SER 146 H -0.04 0.27 0.17 -0.55 8.46 8.31 2gkoA1 SER 146 HA -0.03 0.10 0.46 -0.75 4.49 4.27 2gkoA1 SER 146 HB2 -0.01 0.06 0.05 -0.04 3.95 4.00 2gkoA1 SER 146 HB3 -0.03 0.10 0.10 -0.04 3.93 4.06 2gkoA1 LEU 147 H -0.01 0.06 -0.18 -0.55 8.37 7.70 2gkoA1 LEU 147 HA -0.00 0.15 0.39 -0.75 4.35 4.14 2gkoA1 LEU 147 HB2 0.01 -0.12 -0.01 -0.04 1.64 1.49 2gkoA1 LEU 147 HB3 0.01 0.08 -0.09 -0.04 1.64 1.60 2gkoA1 LEU 147 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 2gkoA1 LEU 147 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2gkoA1 LEU 147 HD23 -0.00 0.04 -0.02 -0.04 0.89 0.87 2gkoA1 ILE 148 H 0.01 0.03 -0.27 -0.55 8.25 7.47 2gkoA1 ILE 148 HA 0.02 0.09 0.36 -0.75 4.18 3.90 2gkoA1 ILE 148 HB 0.02 0.00 0.11 -0.04 1.89 1.98 2gkoA1 ILE 148 HG12 0.03 0.04 -0.06 -0.04 1.49 1.45 2gkoA1 ILE 148 HG13 0.02 -0.10 0.02 -0.04 1.21 1.12 2gkoA1 ILE 148 HG23 0.05 0.03 -0.18 -0.04 0.93 0.78 2gkoA1 ILE 148 HD13 0.03 0.00 -0.02 -0.04 0.88 0.86 2gkoA1 THR 149 H 0.00 0.58 -0.03 -0.55 8.28 8.28 2gkoA1 THR 149 HA 0.04 0.03 0.42 -0.75 4.39 4.12 2gkoA1 THR 149 HB -0.01 0.02 0.14 -0.04 4.32 4.42 2gkoA1 THR 149 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2gkoA1 ASN 150 H 0.01 0.63 -0.19 -0.55 8.53 8.44 2gkoA1 ASN 150 HA 0.05 0.03 0.37 -0.75 4.76 4.45 2gkoA1 ASN 150 HB2 0.01 0.08 0.12 -0.04 2.88 3.05 2gkoA1 ASN 150 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2gkoA1 ASN 150 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 2gkoA1 ASN 150 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2gkoA1 ALA 151 H 0.03 0.38 -0.25 -0.55 8.40 8.01 2gkoA1 ALA 151 HA 0.06 0.04 0.46 -0.75 4.34 4.15 2gkoA1 ALA 151 HB3 0.03 0.01 0.16 -0.04 1.41 1.57 2gkoA1 VAL 152 H 0.07 0.60 -0.10 -0.55 8.24 8.26 2gkoA1 VAL 152 HA 0.10 0.01 0.36 -0.75 4.13 3.86 2gkoA1 VAL 152 HB 0.05 0.09 0.15 -0.04 2.12 2.37 2gkoA1 VAL 152 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 2gkoA1 VAL 152 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 2gkoA1 ASP 153 H 0.08 0.52 -0.14 -0.55 8.40 8.32 2gkoA1 ASP 153 HA 0.08 0.03 0.41 -0.75 4.63 4.40 2gkoA1 ASP 153 HB2 0.09 0.09 0.13 -0.04 2.71 2.98 2gkoA1 ASP 153 HB3 0.07 -0.01 0.01 -0.04 2.70 2.74 2gkoA1 TYR 154 H 0.23 0.52 -0.18 -0.55 8.29 8.31 2gkoA1 TYR 154 HA 0.06 0.01 0.44 -0.75 4.56 4.32 2gkoA1 TYR 154 HB2 0.05 0.02 0.14 -0.04 3.06 3.22 2gkoA1 TYR 154 HB3 0.06 0.11 0.23 -0.04 2.98 3.33 2gkoA1 TYR 154 HD2 0.05 0.00 -0.04 -0.04 7.15 7.13 2gkoA1 TYR 154 HE2 0.06 0.05 -0.01 -0.04 6.85 6.91 2gkoA1 ALA 155 H 0.25 0.61 -0.08 -0.55 8.40 8.63 2gkoA1 ALA 155 HA 0.02 0.02 0.47 -0.75 4.34 4.09 2gkoA1 ALA 155 HB3 0.15 0.02 0.04 -0.04 1.41 1.57 2gkoA1 TYR 156 H 0.21 0.58 -0.10 -0.55 8.29 8.43 2gkoA1 TYR 156 HA 0.03 0.28 0.51 -0.75 4.56 4.62 2gkoA1 TYR 156 HB2 0.03 0.10 0.18 -0.04 3.06 3.33 2gkoA1 TYR 156 HB3 0.02 -0.01 0.17 -0.04 2.98 3.12 2gkoA1 TYR 156 HD2 0.01 0.02 -0.00 -0.04 7.15 7.13 2gkoA1 TYR 156 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 2gkoA1 ASP 157 H 0.12 0.58 -0.10 -0.55 8.40 8.46 2gkoA1 ASP 157 HA 0.03 -0.02 0.48 -0.75 4.63 4.37 2gkoA1 ASP 157 HB2 0.06 -0.05 0.14 -0.04 2.71 2.82 2gkoA1 ASP 157 HB3 -0.03 0.16 0.18 -0.04 2.70 2.97 2gkoA1 LYS 158 H -0.09 0.31 -0.37 -0.55 8.42 7.72 2gkoA1 LYS 158 HA -0.08 0.08 0.68 -0.75 4.32 4.24 2gkoA1 LYS 158 HB2 -0.12 0.03 0.19 -0.04 1.87 1.93 2gkoA1 LYS 158 HB3 -0.08 0.01 0.19 -0.04 1.79 1.86 2gkoA1 LYS 158 HG2 -0.20 -0.03 0.01 -0.04 1.46 1.20 2gkoA1 LYS 158 HG3 -0.43 0.13 0.02 -0.04 1.46 1.14 2gkoA1 LYS 158 HD2 -0.75 -0.07 -0.14 -0.04 1.69 0.69 2gkoA1 LYS 158 HD3 -0.14 0.10 -0.20 -0.04 1.68 1.39 2gkoA1 LYS 158 HE2 -0.32 -0.01 -0.04 -0.04 2.99 2.58 2gkoA1 LYS 158 HE3 -0.14 -0.07 -0.08 -0.04 2.99 2.65 2gkoA1 GLY 159 H -0.09 0.42 -0.36 -0.55 8.43 7.86 2gkoA1 GLY 159 HA2 -0.09 -0.09 0.32 -0.51 4.01 3.64 2gkoA1 GLY 159 HA3 0.00 0.15 0.64 -0.51 4.01 4.29 2gkoA1 VAL 160 H -0.01 0.43 0.04 -0.55 8.24 8.15 2gkoA1 VAL 160 HA 0.11 0.17 0.70 -0.75 4.13 4.35 2gkoA1 VAL 160 HB 0.07 -0.08 -0.18 -0.04 2.12 1.88 2gkoA1 VAL 160 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 2gkoA1 VAL 160 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 2gkoA1 LEU 161 H 0.25 0.54 0.40 -0.55 8.37 9.01 2gkoA1 LEU 161 HA 0.04 0.11 0.85 -0.75 4.35 4.60 2gkoA1 LEU 161 HB2 -0.18 0.01 0.15 -0.04 1.64 1.58 2gkoA1 LEU 161 HB3 0.14 -0.01 0.23 -0.04 1.64 1.96 2gkoA1 LEU 161 HG 0.00 -0.03 -0.27 -0.04 1.64 1.30 2gkoA1 LEU 161 HD13 -0.04 0.02 0.03 -0.04 0.93 0.89 2gkoA1 LEU 161 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.58 2gkoA1 ILE 162 H 0.16 0.26 0.14 -0.55 8.25 8.26 2gkoA1 ILE 162 HA 0.06 0.16 1.00 -0.75 4.18 4.64 2gkoA1 ILE 162 HB 0.10 0.21 0.23 -0.04 1.89 2.39 2gkoA1 ILE 162 HG12 0.09 -0.10 -0.08 -0.04 1.49 1.36 2gkoA1 ILE 162 HG13 0.10 -0.01 -0.38 -0.04 1.21 0.88 2gkoA1 ILE 162 HG23 0.04 -0.05 -0.22 -0.04 0.93 0.67 2gkoA1 ILE 162 HD13 0.23 0.04 -0.08 -0.04 0.88 1.02 2gkoA1 ILE 163 H 0.02 0.86 0.33 -0.55 8.25 8.91 2gkoA1 ILE 163 HA 0.00 0.16 0.96 -0.75 4.18 4.55 2gkoA1 ILE 163 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 2gkoA1 ILE 163 HG12 0.02 0.05 -0.21 -0.04 1.49 1.31 2gkoA1 ILE 163 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.98 2gkoA1 ILE 163 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2gkoA1 ILE 163 HD13 -0.01 0.03 -0.23 -0.04 0.88 0.63 2gkoA1 ALA 164 H -0.01 0.88 0.31 -0.55 8.40 9.03 2gkoA1 ALA 164 HA 0.01 0.08 0.84 -0.75 4.34 4.52 2gkoA1 ALA 164 HB3 0.01 0.01 -0.14 -0.04 1.41 1.25 2gkoA1 ALA 165 H 0.01 0.37 0.30 -0.55 8.40 8.53 2gkoA1 ALA 165 HA 0.01 0.17 0.57 -0.75 4.34 4.34 2gkoA1 ALA 165 HB3 0.02 -0.05 -0.12 -0.04 1.41 1.22 2gkoA1 ALA 166 H -0.00 0.57 0.31 -0.55 8.40 8.72 2gkoA1 ALA 166 HA -0.04 0.09 0.39 -0.75 4.34 4.03 2gkoA1 ALA 166 HB3 -0.04 0.01 -0.10 -0.04 1.41 1.24 2gkoA1 GLY 167 H 0.03 -0.05 -0.17 -0.55 8.43 7.69 2gkoA1 GLY 167 HA2 0.03 -0.01 0.22 -0.51 4.01 3.74 2gkoA1 GLY 167 HA3 0.01 0.26 0.71 -0.51 4.01 4.48 2gkoA1 ASN 168 H 0.04 0.20 0.06 -0.55 8.53 8.29 2gkoA1 ASN 168 HA 0.28 0.24 0.86 -0.75 4.76 5.38 2gkoA1 ASN 168 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 2gkoA1 ASN 168 HB3 -0.01 0.09 0.23 -0.04 2.79 3.05 2gkoA1 ASN 168 HD21 -0.12 -0.13 0.10 -0.04 7.03 6.85 2gkoA1 ASN 168 HD22 -0.11 0.14 0.07 -0.04 7.74 7.79 2gkoA1 SER 169 H 0.05 0.07 -0.27 -0.55 8.46 7.76 2gkoA1 SER 169 HA 0.04 0.18 0.70 -0.75 4.49 4.65 2gkoA1 SER 169 HB2 0.01 0.16 0.03 -0.04 3.95 4.10 2gkoA1 SER 169 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 2gkoA1 GLY 170 H 0.06 0.40 -0.47 -0.55 8.43 7.87 2gkoA1 GLY 170 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2gkoA1 GLY 170 HA3 -0.01 0.38 -0.15 -0.51 4.01 3.72 2gkoA1 PRO 171 HA -0.04 0.21 0.29 -0.51 4.44 4.39 2gkoA1 PRO 171 HB2 -0.03 -0.05 0.05 -0.04 2.28 2.21 2gkoA1 PRO 171 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 2gkoA1 PRO 171 HG2 -0.01 -0.00 -0.03 -0.04 2.03 1.94 2gkoA1 PRO 171 HG3 -0.01 -0.06 0.07 -0.04 2.03 1.98 2gkoA1 PRO 171 HD2 0.00 0.03 0.14 -0.04 3.68 3.82 2gkoA1 PRO 171 HD3 0.01 0.05 0.28 -0.04 3.65 3.96 2gkoA1 LYS 172 H -0.01 0.16 -0.00 -0.55 8.42 8.01 2gkoA1 LYS 172 HA -0.03 0.06 0.23 -0.75 4.32 3.83 2gkoA1 LYS 172 HB2 -0.02 0.03 0.07 -0.04 1.87 1.91 2gkoA1 LYS 172 HB3 -0.02 0.09 0.03 -0.04 1.79 1.85 2gkoA1 LYS 172 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2gkoA1 LYS 172 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 2gkoA1 LYS 172 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2gkoA1 LYS 172 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 2gkoA1 LYS 172 HE2 -0.00 0.06 0.00 -0.04 2.99 3.00 2gkoA1 LYS 172 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2gkoA1 PRO 173 HA -0.10 0.08 0.50 -0.51 4.44 4.42 2gkoA1 PRO 173 HB2 -0.04 -0.02 0.06 -0.04 2.28 2.25 2gkoA1 PRO 173 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.06 2gkoA1 PRO 173 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2gkoA1 PRO 173 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 2gkoA1 PRO 173 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 2gkoA1 PRO 173 HD3 -0.03 0.15 0.18 -0.04 3.65 3.90 2gkoA1 GLY 174 H -0.27 0.59 -0.01 -0.55 8.43 8.19 2gkoA1 GLY 174 HA2 -1.23 -0.06 0.15 -0.51 4.01 2.36 2gkoA1 GLY 174 HA3 -0.31 0.02 0.36 -0.51 4.01 3.57 2gkoA1 SER 175 H -0.15 0.21 -0.10 -0.55 8.46 7.86 2gkoA1 SER 175 HA -0.04 0.14 0.57 -0.75 4.49 4.40 2gkoA1 SER 175 HB2 -0.02 -0.15 -0.12 -0.04 3.95 3.62 2gkoA1 SER 175 HB3 -0.03 0.08 -0.07 -0.04 3.93 3.86 2gkoA1 ILE 176 H -0.16 0.40 -0.18 -0.55 8.25 7.76 2gkoA1 ILE 176 HA -0.08 0.01 0.32 -0.75 4.18 3.68 2gkoA1 ILE 176 HB -0.11 0.03 -0.38 -0.04 1.89 1.40 2gkoA1 ILE 176 HG12 -0.16 0.10 -0.18 -0.04 1.49 1.20 2gkoA1 ILE 176 HG13 -0.09 0.02 -0.06 -0.04 1.21 1.05 2gkoA1 ILE 176 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.68 2gkoA1 ILE 176 HD13 -0.08 -0.04 -0.50 -0.04 0.88 0.21 2gkoA1 GLY 177 H -0.09 0.41 0.25 -0.55 8.43 8.45 2gkoA1 GLY 177 HA2 -0.13 0.27 0.85 -0.51 4.01 4.49 2gkoA1 GLY 177 HA3 -0.02 -0.07 0.29 -0.51 4.01 3.70 2gkoA1 TYR 178 H 0.15 0.70 0.32 -0.55 8.29 8.91 2gkoA1 TYR 178 HA 0.01 -0.07 0.63 -0.75 4.56 4.38 2gkoA1 TYR 178 HB2 0.01 0.20 -0.03 -0.04 3.06 3.20 2gkoA1 TYR 178 HB3 0.01 -0.07 -0.04 -0.04 2.98 2.84 2gkoA1 TYR 178 HD2 0.01 0.05 -0.31 -0.04 7.15 6.87 2gkoA1 TYR 178 HE2 0.02 0.10 -0.14 -0.04 6.85 6.79 2gkoA1 PRO 179 HA 0.20 -0.01 0.28 -0.51 4.44 4.40 2gkoA1 PRO 179 HB2 0.05 0.10 -0.07 -0.04 2.28 2.32 2gkoA1 PRO 179 HB3 0.08 -0.04 -0.02 -0.04 2.02 2.00 2gkoA1 PRO 179 HG2 0.04 0.11 -0.05 -0.04 2.03 2.09 2gkoA1 PRO 179 HG3 0.05 0.00 -0.01 -0.04 2.03 2.03 2gkoA1 PRO 179 HD2 0.05 0.34 0.14 -0.04 3.68 4.17 2gkoA1 PRO 179 HD3 0.07 0.00 0.23 -0.04 3.65 3.91 2gkoA1 GLY 180 H -0.01 0.19 -0.08 -0.55 8.43 7.98 2gkoA1 GLY 180 HA2 -0.03 0.02 0.12 -0.51 4.01 3.61 2gkoA1 GLY 180 HA3 -0.06 0.16 0.20 -0.51 4.01 3.81 2gkoA1 ALA 181 H -0.27 0.29 -0.14 -0.55 8.40 7.73 2gkoA1 ALA 181 HA -0.13 0.13 0.19 -0.75 4.34 3.78 2gkoA1 ALA 181 HB3 -0.61 -0.03 -0.16 -0.04 1.41 0.57 2gkoA1 LEU 182 H 0.00 0.38 -0.51 -0.55 8.37 7.70 2gkoA1 LEU 182 HA 0.08 -0.03 0.49 -0.75 4.35 4.14 2gkoA1 LEU 182 HB2 0.02 0.18 0.00 -0.04 1.64 1.80 2gkoA1 LEU 182 HB3 0.02 -0.13 -0.00 -0.04 1.64 1.48 2gkoA1 LEU 182 HG 0.22 -0.06 0.00 -0.04 1.64 1.77 2gkoA1 LEU 182 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.92 2gkoA1 LEU 182 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 2gkoA1 VAL 183 H -0.01 0.06 0.16 -0.55 8.24 7.90 2gkoA1 VAL 183 HA -0.06 0.21 0.19 -0.75 4.13 3.72 2gkoA1 VAL 183 HB -0.02 -0.11 0.12 -0.04 2.12 2.07 2gkoA1 VAL 183 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 2gkoA1 VAL 183 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.85 2gkoA1 ASN 184 H -0.13 -0.07 -0.31 -0.55 8.53 7.48 2gkoA1 ASN 184 HA -0.59 0.24 0.67 -0.75 4.76 4.33 2gkoA1 ASN 184 HB2 -0.22 -0.10 -0.05 -0.04 2.88 2.47 2gkoA1 ASN 184 HB3 -0.71 0.05 0.11 -0.04 2.79 2.20 2gkoA1 ASN 184 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.91 2gkoA1 ASN 184 HD22 -0.09 -0.06 -0.01 -0.04 7.74 7.54 2gkoA1 ALA 185 H -0.10 0.48 -0.50 -0.55 8.40 7.74 2gkoA1 ALA 185 HA -0.02 0.20 0.78 -0.75 4.34 4.54 2gkoA1 ALA 185 HB3 -0.01 -0.01 -0.17 -0.04 1.41 1.18 2gkoA1 VAL 186 H -0.01 0.65 0.27 -0.55 8.24 8.60 2gkoA1 VAL 186 HA -0.07 0.14 0.75 -0.75 4.13 4.19 2gkoA1 VAL 186 HB -0.02 -0.07 0.27 -0.04 2.12 2.25 2gkoA1 VAL 186 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.68 2gkoA1 VAL 186 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 2gkoA1 ALA 187 H -0.08 0.31 0.19 -0.55 8.40 8.27 2gkoA1 ALA 187 HA -0.04 0.16 0.57 -0.75 4.34 4.28 2gkoA1 ALA 187 HB3 -0.07 0.06 0.03 -0.04 1.41 1.39 2gkoA1 VAL 188 H -0.03 0.50 0.34 -0.55 8.24 8.49 2gkoA1 VAL 188 HA -0.05 0.37 0.94 -0.75 4.13 4.64 2gkoA1 VAL 188 HB -0.01 -0.16 0.03 -0.04 2.12 1.94 2gkoA1 VAL 188 HG13 -0.03 0.06 -0.36 -0.04 0.97 0.60 2gkoA1 VAL 188 HG23 -0.02 0.06 -0.15 -0.04 0.95 0.81 2gkoA1 ALA 189 H -0.06 0.68 0.39 -0.55 8.40 8.87 2gkoA1 ALA 189 HA -0.05 -0.02 0.82 -0.75 4.34 4.32 2gkoA1 ALA 189 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 2gkoA1 ALA 190 H -0.13 0.14 0.22 -0.55 8.40 8.09 2gkoA1 ALA 190 HA -0.07 0.35 0.81 -0.75 4.34 4.67 2gkoA1 ALA 190 HB3 -0.05 -0.06 -0.04 -0.04 1.41 1.22 2gkoA1 LEU 191 H -0.14 0.74 0.30 -0.55 8.37 8.73 2gkoA1 LEU 191 HA -0.06 0.22 0.88 -0.75 4.35 4.64 2gkoA1 LEU 191 HB2 -0.20 -0.11 -0.24 -0.04 1.64 1.05 2gkoA1 LEU 191 HB3 -0.02 0.12 -0.09 -0.04 1.64 1.60 2gkoA1 LEU 191 HG -0.27 -0.04 -0.29 -0.04 1.64 1.00 2gkoA1 LEU 191 HD13 -0.87 0.01 -0.30 -0.04 0.93 -0.28 2gkoA1 LEU 191 HD23 -0.06 0.01 -0.40 -0.04 0.89 0.40 2gkoA1 GLU 192 H 0.03 0.75 0.30 -0.55 8.60 9.13 2gkoA1 GLU 192 HA 0.16 0.08 0.93 -0.75 4.29 4.71 2gkoA1 GLU 192 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.02 2gkoA1 GLU 192 HB3 0.01 -0.08 -0.03 -0.04 1.99 1.85 2gkoA1 GLU 192 HG2 -0.02 0.27 -0.04 -0.04 2.34 2.51 2gkoA1 GLU 192 HG3 -0.06 -0.02 -0.26 -0.04 2.34 1.96 2gkoA1 ASN 193 H -0.54 0.16 0.04 -0.55 8.53 7.64 2gkoA1 ASN 193 HA -0.72 0.16 0.38 -0.75 4.76 3.82 2gkoA1 ASN 193 HB2 -2.77 0.00 0.08 -0.04 2.88 0.15 2gkoA1 ASN 193 HB3 -0.80 0.00 0.20 -0.04 2.79 2.16 2gkoA1 ASN 193 HD21 -0.14 0.04 0.03 -0.04 7.03 6.92 2gkoA1 ASN 193 HD22 -0.61 -0.02 0.06 -0.04 7.74 7.14 2gkoA1 THR 194 H -0.03 0.61 -0.08 -0.55 8.28 8.23 2gkoA1 THR 194 HA -0.10 0.14 0.72 -0.75 4.39 4.39 2gkoA1 THR 194 HB -0.05 -0.06 -0.07 -0.04 4.32 4.10 2gkoA1 THR 194 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.94 2gkoA1 ILE 195 H -0.11 0.18 0.06 -0.55 8.25 7.84 2gkoA1 ILE 195 HA -0.16 0.37 0.70 -0.75 4.18 4.34 2gkoA1 ILE 195 HB -0.12 -0.03 0.05 -0.04 1.89 1.75 2gkoA1 ILE 195 HG12 -0.26 -0.10 -0.23 -0.04 1.49 0.86 2gkoA1 ILE 195 HG13 -0.22 0.04 -0.13 -0.04 1.21 0.86 2gkoA1 ILE 195 HG23 -0.12 -0.01 -0.36 -0.04 0.93 0.40 2gkoA1 ILE 195 HD13 -0.80 0.05 -0.31 -0.04 0.88 -0.23 2gkoA1 GLN 196 H -0.05 0.91 0.16 -0.55 8.47 8.95 2gkoA1 GLN 196 HA -0.04 0.06 0.60 -0.75 4.36 4.23 2gkoA1 GLN 196 HB2 -0.03 0.05 -0.27 -0.04 2.15 1.86 2gkoA1 GLN 196 HB3 -0.02 0.00 -0.12 -0.04 2.02 1.83 2gkoA1 GLN 196 HG2 -0.02 0.05 -0.18 -0.04 2.40 2.21 2gkoA1 GLN 196 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 2gkoA1 GLN 196 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 2gkoA1 GLN 196 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.62 2gkoA1 ASN 197 H -0.02 0.16 0.08 -0.55 8.53 8.21 2gkoA1 ASN 197 HA -0.01 0.03 0.30 -0.75 4.76 4.33 2gkoA1 ASN 197 HB2 -0.00 0.13 -0.12 -0.04 2.88 2.84 2gkoA1 ASN 197 HB3 -0.00 0.03 0.15 -0.04 2.79 2.93 2gkoA1 ASN 197 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 2gkoA1 ASN 197 HD22 -0.00 0.49 -0.01 -0.04 7.74 8.17 2gkoA1 GLY 198 H -0.03 -0.02 -0.49 -0.55 8.43 7.35 2gkoA1 GLY 198 HA2 -0.04 -0.03 0.18 -0.51 4.01 3.62 2gkoA1 GLY 198 HA3 -0.02 0.15 0.37 -0.51 4.01 4.00 2gkoA1 THR 199 H -0.02 0.40 -0.36 -0.55 8.28 7.75 2gkoA1 THR 199 HA -0.01 0.22 0.94 -0.75 4.39 4.79 2gkoA1 THR 199 HB 0.12 0.03 0.15 -0.04 4.32 4.58 2gkoA1 THR 199 HG23 0.04 0.11 -0.12 -0.04 1.22 1.21 2gkoA1 TYR 200 H 0.18 0.16 0.12 -0.55 8.29 8.20 2gkoA1 TYR 200 HA 0.03 0.24 0.72 -0.75 4.56 4.79 2gkoA1 TYR 200 HB2 0.13 0.01 0.03 -0.04 3.06 3.19 2gkoA1 TYR 200 HB3 0.05 -0.00 0.00 -0.04 2.98 2.99 2gkoA1 TYR 200 HD2 0.21 0.08 0.04 -0.04 7.15 7.45 2gkoA1 TYR 200 HE2 0.17 0.01 -0.07 -0.04 6.85 6.93 2gkoA1 ARG 201 H 0.12 0.29 0.30 -0.55 8.46 8.61 2gkoA1 ARG 201 HA 0.02 0.21 0.54 -0.75 4.34 4.35 2gkoA1 ARG 201 HB2 -0.01 0.03 -0.16 -0.04 1.90 1.72 2gkoA1 ARG 201 HB3 -0.01 -0.11 -0.01 -0.04 1.80 1.63 2gkoA1 ARG 201 HG2 -0.03 0.22 -0.31 -0.04 1.67 1.51 2gkoA1 ARG 201 HG3 -0.02 -0.09 -0.42 -0.04 1.67 1.09 2gkoA1 ARG 201 HD2 -0.03 0.01 -0.16 -0.04 3.22 3.00 2gkoA1 ARG 201 HD3 -0.03 -0.06 -0.14 -0.04 3.22 2.95 2gkoA1 VAL 202 H -0.02 0.61 0.21 -0.55 8.24 8.49 2gkoA1 VAL 202 HA -0.09 0.08 0.61 -0.75 4.13 3.98 2gkoA1 VAL 202 HB -0.07 -0.11 0.04 -0.04 2.12 1.93 2gkoA1 VAL 202 HG13 -0.14 0.07 -0.10 -0.04 0.97 0.77 2gkoA1 VAL 202 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.67 2gkoA1 ALA 203 H -0.23 0.58 0.30 -0.55 8.40 8.51 2gkoA1 ALA 203 HA -0.15 0.04 0.47 -0.75 4.34 3.95 2gkoA1 ALA 203 HB3 -0.57 -0.03 -0.03 -0.04 1.41 0.74 2gkoA1 ASP 204 H -0.09 0.12 0.14 -0.55 8.40 8.03 2gkoA1 ASP 204 HA -0.08 0.10 0.34 -0.75 4.63 4.25 2gkoA1 ASP 204 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 2gkoA1 ASP 204 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2gkoA1 PHE 205 H -0.12 -0.04 -0.33 -0.55 8.34 7.29 2gkoA1 PHE 205 HA -0.01 0.29 0.15 -0.75 4.62 4.30 2gkoA1 PHE 205 HB2 -0.01 0.10 0.03 -0.04 3.15 3.23 2gkoA1 PHE 205 HB3 -0.00 -0.00 -0.00 -0.04 3.06 3.01 2gkoA1 PHE 205 HD2 -0.00 0.00 -0.23 -0.04 7.28 7.00 2gkoA1 PHE 205 HE2 0.01 -0.12 -0.14 -0.04 7.38 7.09 2gkoA1 PHE 205 HZ 0.02 0.00 -0.31 -0.04 7.32 6.99 2gkoA1 SER 206 H -0.49 0.39 -0.50 -0.55 8.46 7.32 2gkoA1 SER 206 HA -0.00 -0.00 0.44 -0.75 4.49 4.17 2gkoA1 SER 206 HB2 -0.49 -0.12 0.18 -0.04 3.95 3.48 2gkoA1 SER 206 HB3 -0.22 0.22 0.09 -0.04 3.93 3.99 2gkoA1 SER 207 H 0.02 0.46 0.13 -0.55 8.46 8.51 2gkoA1 SER 207 HA -0.03 0.03 0.14 -0.75 4.49 3.88 2gkoA1 SER 207 HB2 -0.02 -0.04 -0.40 -0.04 3.95 3.44 2gkoA1 SER 207 HB3 -0.05 0.09 -0.69 -0.04 3.93 3.25 2gkoA1 ARG 208 H -0.07 0.14 0.02 -0.55 8.46 7.99 2gkoA1 ARG 208 HA -0.08 0.35 0.78 -0.75 4.34 4.64 2gkoA1 ARG 208 HB2 -0.08 0.16 -0.16 -0.04 1.90 1.78 2gkoA1 ARG 208 HB3 -0.09 -0.02 -0.06 -0.04 1.80 1.59 2gkoA1 ARG 208 HG2 -0.05 0.03 -0.17 -0.04 1.67 1.43 2gkoA1 ARG 208 HG3 -0.06 -0.07 -0.42 -0.04 1.67 1.08 2gkoA1 ARG 208 HD2 -0.07 0.03 -0.37 -0.04 3.22 2.77 2gkoA1 ARG 208 HD3 -0.06 -0.06 -0.09 -0.04 3.22 2.97 2gkoA1 GLY 209 H -0.08 0.56 0.31 -0.55 8.43 8.67 2gkoA1 GLY 209 HA2 -0.14 0.20 0.69 -0.51 4.01 4.25 2gkoA1 GLY 209 HA3 -0.05 -0.04 0.52 -0.51 4.01 3.92 2gkoA1 HIS 210 H 0.08 0.38 0.21 -0.55 8.41 8.53 2gkoA1 HIS 210 HA -0.01 0.08 0.67 -0.75 4.63 4.61 2gkoA1 HIS 210 HB2 -0.01 0.06 0.10 -0.04 3.26 3.37 2gkoA1 HIS 210 HB3 -0.01 -0.09 0.05 -0.04 3.20 3.11 2gkoA1 HIS 210 HD2 -0.04 0.13 0.18 -0.04 6.97 7.20 2gkoA1 HIS 210 HE1 0.01 0.09 0.08 -0.04 7.75 7.88 2gkoA1 LYS 211 H 0.05 0.18 0.18 -0.55 8.42 8.27 2gkoA1 LYS 211 HA 0.01 0.09 0.30 -0.75 4.32 3.97 2gkoA1 LYS 211 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2gkoA1 LYS 211 HB3 0.01 0.07 0.06 -0.04 1.79 1.88 2gkoA1 LYS 211 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 2gkoA1 LYS 211 HG3 0.00 -0.02 0.12 -0.04 1.46 1.51 2gkoA1 LYS 211 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 2gkoA1 LYS 211 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 2gkoA1 LYS 211 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 2gkoA1 LYS 211 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.99 2gkoA1 ARG 212 H 0.06 0.04 -0.16 -0.55 8.46 7.84 2gkoA1 ARG 212 HA 0.02 0.14 0.22 -0.75 4.34 3.96 2gkoA1 ARG 212 HB2 0.01 0.05 0.10 -0.04 1.90 2.02 2gkoA1 ARG 212 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 2gkoA1 ARG 212 HG2 0.03 -0.11 -0.01 -0.04 1.67 1.54 2gkoA1 ARG 212 HG3 0.00 0.08 -0.20 -0.04 1.67 1.51 2gkoA1 ARG 212 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2gkoA1 ARG 212 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 2gkoA1 THR 213 H 0.04 0.14 -0.43 -0.55 8.28 7.49 2gkoA1 THR 213 HA 0.02 0.26 0.93 -0.75 4.39 4.84 2gkoA1 THR 213 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 2gkoA1 THR 213 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2gkoA1 ALA 214 H 0.01 0.29 -0.16 -0.55 8.40 8.00 2gkoA1 ALA 214 HA 0.00 0.04 0.49 -0.75 4.34 4.12 2gkoA1 ALA 214 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 2gkoA1 GLY 215 H -0.09 0.07 0.07 -0.55 8.43 7.93 2gkoA1 GLY 215 HA2 -0.16 0.20 0.44 -0.51 4.01 3.99 2gkoA1 GLY 215 HA3 -0.06 0.12 0.38 -0.51 4.01 3.94 2gkoA1 ASP 216 H -0.06 0.07 -0.15 -0.55 8.40 7.71 2gkoA1 ASP 216 HA 0.01 0.26 0.87 -0.75 4.63 5.01 2gkoA1 ASP 216 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 2gkoA1 ASP 216 HB3 0.01 0.07 -0.12 -0.04 2.70 2.61 2gkoA1 TYR 217 H -0.30 -0.02 -0.03 -0.55 8.29 7.40 2gkoA1 TYR 217 HA -0.95 -0.00 0.26 -0.75 4.56 3.11 2gkoA1 TYR 217 HB2 -0.24 0.17 -0.13 -0.04 3.06 2.81 2gkoA1 TYR 217 HB3 -0.50 0.01 0.23 -0.04 2.98 2.68 2gkoA1 TYR 217 HD2 -0.83 0.04 -0.08 -0.04 7.15 6.23 2gkoA1 TYR 217 HE2 -0.14 0.09 0.04 -0.04 6.85 6.80 2gkoA1 VAL 218 H 0.11 0.10 -0.29 -0.55 8.24 7.61 2gkoA1 VAL 218 HA 0.20 0.14 0.68 -0.75 4.13 4.41 2gkoA1 VAL 218 HB 0.06 -0.05 -0.06 -0.04 2.12 2.04 2gkoA1 VAL 218 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 2gkoA1 VAL 218 HG23 0.06 0.07 -0.19 -0.04 0.95 0.84 2gkoA1 ILE 219 H 0.14 0.17 0.06 -0.55 8.25 8.08 2gkoA1 ILE 219 HA 0.06 0.07 0.56 -0.75 4.18 4.11 2gkoA1 ILE 219 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 2gkoA1 ILE 219 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.35 2gkoA1 ILE 219 HG13 -0.18 0.02 -0.02 -0.04 1.21 0.99 2gkoA1 ILE 219 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 2gkoA1 ILE 219 HD13 -0.29 0.01 -0.13 -0.04 0.88 0.43 2gkoA1 GLN 220 H 0.03 0.19 0.22 -0.55 8.47 8.36 2gkoA1 GLN 220 HA 0.00 0.13 0.80 -0.75 4.36 4.54 2gkoA1 GLN 220 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 2gkoA1 GLN 220 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 2gkoA1 GLN 220 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 2gkoA1 GLN 220 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 2gkoA1 GLN 220 HE21 0.04 0.02 -0.10 -0.04 6.97 6.89 2gkoA1 GLN 220 HE22 0.03 -0.04 -0.16 -0.04 7.69 7.48 2gkoA1 LYS 221 H -0.00 0.07 0.13 -0.55 8.42 8.06 2gkoA1 LYS 221 HA -0.00 0.26 0.53 -0.75 4.32 4.36 2gkoA1 LYS 221 HB2 0.01 -0.08 0.18 -0.04 1.87 1.95 2gkoA1 LYS 221 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 2gkoA1 LYS 221 HG2 0.06 0.03 -0.15 -0.04 1.46 1.36 2gkoA1 LYS 221 HG3 0.09 0.07 0.04 -0.04 1.46 1.62 2gkoA1 LYS 221 HD2 0.05 -0.05 0.02 -0.04 1.69 1.67 2gkoA1 LYS 221 HD3 0.04 0.01 -0.02 -0.04 1.68 1.68 2gkoA1 LYS 221 HE2 0.23 0.04 -0.08 -0.04 2.99 3.14 2gkoA1 LYS 221 HE3 0.25 -0.06 -0.09 -0.04 2.99 3.05 2gkoA1 GLY 222 H -0.03 0.55 0.29 -0.55 8.43 8.70 2gkoA1 GLY 222 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 2gkoA1 GLY 222 HA3 0.09 0.08 0.63 -0.51 4.01 4.30 2gkoA1 ASP 223 H -0.01 0.47 -0.04 -0.55 8.40 8.28 2gkoA1 ASP 223 HA 0.01 -0.04 0.80 -0.75 4.63 4.65 2gkoA1 ASP 223 HB2 -0.02 0.10 0.12 -0.04 2.71 2.87 2gkoA1 ASP 223 HB3 -0.01 0.15 -0.05 -0.04 2.70 2.75 2gkoA1 VAL 224 H -0.04 0.02 0.17 -0.55 8.24 7.84 2gkoA1 VAL 224 HA -0.07 0.09 0.60 -0.75 4.13 3.99 2gkoA1 VAL 224 HB -0.05 -0.08 -0.03 -0.04 2.12 1.92 2gkoA1 VAL 224 HG13 -0.06 0.03 -0.42 -0.04 0.97 0.49 2gkoA1 VAL 224 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2gkoA1 GLU 225 H -0.11 0.51 0.25 -0.55 8.60 8.70 2gkoA1 GLU 225 HA -0.40 0.10 0.75 -0.75 4.29 3.99 2gkoA1 GLU 225 HB2 -0.18 0.04 0.05 -0.04 2.09 1.95 2gkoA1 GLU 225 HB3 -0.16 0.04 0.15 -0.04 1.99 1.98 2gkoA1 GLU 225 HG2 -0.26 0.00 -0.14 -0.04 2.34 1.90 2gkoA1 GLU 225 HG3 -0.58 -0.04 0.01 -0.04 2.34 1.69 2gkoA1 ILE 226 H -0.10 0.37 0.32 -0.55 8.25 8.30 2gkoA1 ILE 226 HA -0.02 0.21 0.91 -0.75 4.18 4.53 2gkoA1 ILE 226 HB 0.03 0.06 0.20 -0.04 1.89 2.14 2gkoA1 ILE 226 HG12 -0.06 -0.08 -0.12 -0.04 1.49 1.19 2gkoA1 ILE 226 HG13 -0.02 -0.02 -0.29 -0.04 1.21 0.83 2gkoA1 ILE 226 HG23 -0.08 -0.02 -0.28 -0.04 0.93 0.51 2gkoA1 ILE 226 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 2gkoA1 SER 227 H 0.04 0.69 0.44 -0.55 8.46 9.09 2gkoA1 SER 227 HA -0.09 0.09 0.98 -0.75 4.49 4.72 2gkoA1 SER 227 HB2 -0.05 0.04 -0.14 -0.04 3.95 3.76 2gkoA1 SER 227 HB3 -0.15 -0.09 -0.15 -0.04 3.93 3.49 2gkoA1 ALA 228 H -0.19 0.62 0.31 -0.55 8.40 8.60 2gkoA1 ALA 228 HA -0.65 0.20 0.52 -0.75 4.34 3.66 2gkoA1 ALA 228 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.31 2gkoA1 PRO 229 HA -0.28 0.01 0.50 -0.51 4.44 4.16 2gkoA1 PRO 229 HB2 -1.36 0.01 0.08 -0.04 2.28 0.97 2gkoA1 PRO 229 HB3 -1.81 -0.02 0.03 -0.04 2.02 0.18 2gkoA1 PRO 229 HG2 -0.65 0.24 0.20 -0.04 2.03 1.78 2gkoA1 PRO 229 HG3 -0.67 0.04 0.04 -0.04 2.03 1.40 2gkoA1 PRO 229 HD2 -0.59 0.14 0.21 -0.04 3.68 3.40 2gkoA1 PRO 229 HD3 -0.56 0.23 0.18 -0.04 3.65 3.46 2gkoA1 GLY 230 H 0.08 0.55 0.42 -0.55 8.43 8.94 2gkoA1 GLY 230 HA2 0.06 0.16 0.73 -0.51 4.01 4.45 2gkoA1 GLY 230 HA3 0.11 -0.06 0.31 -0.51 4.01 3.86 2gkoA1 ALA 231 H 0.38 0.38 0.29 -0.55 8.40 8.90 2gkoA1 ALA 231 HA 0.28 0.01 0.90 -0.75 4.34 4.78 2gkoA1 ALA 231 HB3 0.25 -0.01 0.05 -0.04 1.41 1.66 2gkoA1 ALA 232 H 0.17 0.08 -0.02 -0.55 8.40 8.08 2gkoA1 ALA 232 HA 0.17 0.02 0.13 -0.75 4.34 3.90 2gkoA1 ALA 232 HB3 0.18 0.04 -0.01 -0.04 1.41 1.57 2gkoA1 VAL 233 H 0.20 0.58 -0.03 -0.55 8.24 8.45 2gkoA1 VAL 233 HA 0.18 0.05 0.62 -0.75 4.13 4.23 2gkoA1 VAL 233 HB 0.24 0.02 0.04 -0.04 2.12 2.37 2gkoA1 VAL 233 HG13 0.22 0.01 -0.23 -0.04 0.97 0.93 2gkoA1 VAL 233 HG23 0.05 -0.01 -0.45 -0.04 0.95 0.50 2gkoA1 TYR 234 H 0.27 0.12 0.21 -0.55 8.29 8.34 2gkoA1 TYR 234 HA 0.14 0.23 0.77 -0.75 4.56 4.95 2gkoA1 TYR 234 HB2 0.09 -0.00 0.04 -0.04 3.06 3.14 2gkoA1 TYR 234 HB3 0.06 -0.05 0.14 -0.04 2.98 3.09 2gkoA1 TYR 234 HD2 0.02 0.00 -0.20 -0.04 7.15 6.93 2gkoA1 TYR 234 HE2 -0.15 0.06 -0.08 -0.04 6.85 6.64 2gkoA1 SER 235 H -0.36 0.57 0.39 -0.55 8.46 8.52 2gkoA1 SER 235 HA -0.18 0.12 0.43 -0.75 4.49 4.11 2gkoA1 SER 235 HB2 -0.42 0.08 -0.30 -0.04 3.95 3.27 2gkoA1 SER 235 HB3 -1.64 -0.03 -0.02 -0.04 3.93 2.20 2gkoA1 THR 236 H -0.22 0.13 0.12 -0.55 8.28 7.75 2gkoA1 THR 236 HA -0.36 0.22 0.62 -0.75 4.39 4.12 2gkoA1 THR 236 HB -0.81 0.00 -0.01 -0.04 4.32 3.46 2gkoA1 THR 236 HG23 -0.45 0.01 -0.00 -0.04 1.22 0.74 2gkoA1 TRP 237 H -0.02 0.61 0.13 -0.55 7.97 8.14 2gkoA1 TRP 237 HA 0.03 0.17 0.71 -0.75 4.62 4.78 2gkoA1 TRP 237 HB2 -0.05 0.06 -0.54 -0.04 3.23 2.67 2gkoA1 TRP 237 HB3 -0.14 -0.10 -0.33 -0.04 3.23 2.62 2gkoA1 TRP 237 HD1 -0.27 -0.03 -0.09 -0.04 7.22 6.79 2gkoA1 TRP 237 HE1 0.28 0.09 -0.02 -0.04 10.20 10.51 2gkoA1 TRP 237 HE3 0.25 0.23 -0.04 -0.04 7.59 7.99 2gkoA1 TRP 237 HZ2 0.17 0.10 0.06 -0.04 7.44 7.73 2gkoA1 TRP 237 HZ3 0.08 0.00 -0.22 -0.04 7.13 6.95 2gkoA1 TRP 237 HH2 0.19 -0.01 -0.10 -0.04 7.19 7.23 2gkoA1 PHE 238 H -0.78 0.18 0.06 -0.55 8.34 7.25 2gkoA1 PHE 238 HA -0.15 -0.01 0.16 -0.75 4.62 3.87 2gkoA1 PHE 238 HB2 -0.22 0.25 -0.05 -0.04 3.15 3.09 2gkoA1 PHE 238 HB3 -0.53 -0.27 -0.07 -0.04 3.06 2.16 2gkoA1 PHE 238 HD2 -0.70 0.02 -0.27 -0.04 7.28 6.29 2gkoA1 PHE 238 HE2 0.08 0.06 -0.11 -0.04 7.38 7.36 2gkoA1 PHE 238 HZ 0.05 0.05 -0.08 -0.04 7.32 7.30 2gkoA1 ASP 239 H -0.70 0.01 -0.40 -0.55 8.40 6.77 2gkoA1 ASP 239 HA -0.36 0.21 0.63 -0.75 4.63 4.36 2gkoA1 ASP 239 HB2 -0.22 0.10 0.11 -0.04 2.71 2.66 2gkoA1 ASP 239 HB3 -0.76 0.02 0.02 -0.04 2.70 1.93 2gkoA1 GLY 240 H -0.05 0.41 -0.34 -0.55 8.43 7.90 2gkoA1 GLY 240 HA2 -0.28 -0.05 0.33 -0.51 4.01 3.50 2gkoA1 GLY 240 HA3 -0.21 0.20 0.72 -0.51 4.01 4.21 2gkoA1 GLY 241 H -0.09 -0.12 -0.38 -0.55 8.43 7.29 2gkoA1 GLY 241 HA2 -0.22 0.29 0.74 -0.51 4.01 4.32 2gkoA1 GLY 241 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 2gkoA1 TYR 242 H 0.08 0.27 0.18 -0.55 8.29 8.27 2gkoA1 TYR 242 HA -0.06 0.16 0.87 -0.75 4.56 4.78 2gkoA1 TYR 242 HB2 -0.12 -0.01 -0.02 -0.04 3.06 2.87 2gkoA1 TYR 242 HB3 -0.88 0.06 0.07 -0.04 2.98 2.18 2gkoA1 TYR 242 HD2 -0.12 0.01 -0.26 -0.04 7.15 6.75 2gkoA1 TYR 242 HE2 0.07 0.05 -0.17 -0.04 6.85 6.76 2gkoA1 ALA 243 H -0.21 0.64 0.30 -0.55 8.40 8.58 2gkoA1 ALA 243 HA -0.26 0.10 0.57 -0.75 4.34 4.00 2gkoA1 ALA 243 HB3 -0.91 0.02 -0.13 -0.04 1.41 0.34 2gkoA1 THR 244 H -0.11 0.21 0.11 -0.55 8.28 7.95 2gkoA1 THR 244 HA 0.19 0.45 0.94 -0.75 4.39 5.22 2gkoA1 THR 244 HB 0.06 -0.01 0.10 -0.04 4.32 4.44 2gkoA1 THR 244 HG23 0.17 -0.01 -0.43 -0.04 1.22 0.90 2gkoA1 ILE 245 H 0.06 0.61 0.19 -0.55 8.25 8.56 2gkoA1 ILE 245 HA -0.06 0.17 0.80 -0.75 4.18 4.34 2gkoA1 ILE 245 HB -0.15 -0.01 0.05 -0.04 1.89 1.74 2gkoA1 ILE 245 HG12 -0.71 0.04 -0.18 -0.04 1.49 0.59 2gkoA1 ILE 245 HG13 -0.47 0.01 -0.20 -0.04 1.21 0.51 2gkoA1 ILE 245 HG23 -0.17 -0.00 -0.19 -0.04 0.93 0.52 2gkoA1 ILE 245 HD13 -0.22 -0.01 -0.15 -0.04 0.88 0.46 2gkoA1 SER 246 H -0.10 0.27 0.23 -0.55 8.46 8.32 2gkoA1 SER 246 HA 0.06 0.37 1.18 -0.75 4.49 5.35 2gkoA1 SER 246 HB2 -0.16 0.06 0.12 -0.04 3.95 3.92 2gkoA1 SER 246 HB3 0.04 0.03 0.07 -0.04 3.93 4.04 2gkoA1 GLY 247 H 0.12 0.83 0.35 -0.55 8.43 9.18 2gkoA1 GLY 247 HA2 -0.37 0.08 0.38 -0.51 4.01 3.60 2gkoA1 GLY 247 HA3 -0.12 0.06 0.47 -0.51 4.01 3.91 2gkoA1 THR 248 H 0.23 0.24 0.08 -0.55 8.28 8.27 2gkoA1 THR 248 HA 0.13 0.16 0.63 -0.75 4.39 4.56 2gkoA1 THR 248 HB 0.05 0.11 0.29 -0.04 4.32 4.72 2gkoA1 THR 248 HG23 0.13 0.03 0.18 -0.04 1.22 1.52 2gkoA1 SER 249 H 0.02 0.06 -0.28 -0.55 8.46 7.72 2gkoA1 SER 249 HA 0.02 0.02 0.46 -0.75 4.49 4.24 2gkoA1 SER 249 HB2 -0.07 -0.03 -0.07 -0.04 3.95 3.74 2gkoA1 SER 249 HB3 -0.04 0.06 -0.09 -0.04 3.93 3.82 2gkoA1 MET 250 H 0.06 0.30 -0.44 -0.55 8.47 7.84 2gkoA1 MET 250 HA 0.13 0.09 0.54 -0.75 4.52 4.52 2gkoA1 MET 250 HB2 0.10 0.19 0.25 -0.04 2.15 2.65 2gkoA1 MET 250 HB3 0.17 0.05 -0.01 -0.04 2.03 2.20 2gkoA1 MET 250 HG2 0.05 0.15 -0.12 -0.04 2.63 2.68 2gkoA1 MET 250 HG3 0.11 0.02 -0.13 -0.04 2.56 2.53 2gkoA1 MET 250 HE3 -0.09 0.02 -0.36 -0.04 2.10 1.63 2gkoA1 ALA 251 H 0.08 0.04 -0.16 -0.55 8.40 7.81 2gkoA1 ALA 251 HA 0.03 0.35 0.28 -0.75 4.34 4.24 2gkoA1 ALA 251 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.20 2gkoA1 SER 252 H 0.05 0.38 -0.14 -0.55 8.46 8.21 2gkoA1 SER 252 HA 0.02 0.05 0.25 -0.75 4.49 4.06 2gkoA1 SER 252 HB2 0.02 -0.01 -0.14 -0.04 3.95 3.78 2gkoA1 SER 252 HB3 0.03 0.07 -0.08 -0.04 3.93 3.90 2gkoA1 PRO 253 HA 0.00 -0.01 0.39 -0.51 4.44 4.31 2gkoA1 PRO 253 HB2 -0.07 0.03 -0.12 -0.04 2.28 2.08 2gkoA1 PRO 253 HB3 -0.01 -0.03 0.00 -0.04 2.02 1.95 2gkoA1 PRO 253 HG2 0.02 0.24 -0.04 -0.04 2.03 2.20 2gkoA1 PRO 253 HG3 0.05 -0.07 0.08 -0.04 2.03 2.05 2gkoA1 PRO 253 HD2 0.08 -0.07 -0.76 -0.04 3.68 2.89 2gkoA1 PRO 253 HD3 0.04 0.05 -0.04 -0.04 3.65 3.66 2gkoA1 HIS 254 H 0.14 0.35 -0.37 -0.55 8.41 7.99 2gkoA1 HIS 254 HA 0.01 0.09 0.54 -0.75 4.63 4.52 2gkoA1 HIS 254 HB2 -0.04 0.20 0.17 -0.04 3.26 3.55 2gkoA1 HIS 254 HB3 -0.01 0.01 0.02 -0.04 3.20 3.18 2gkoA1 HIS 254 HD2 -0.05 0.07 -0.10 -0.04 6.97 6.84 2gkoA1 HIS 254 HE1 -0.13 -0.13 -0.09 -0.04 7.75 7.36 2gkoA1 ALA 255 H 0.09 0.42 -0.13 -0.55 8.40 8.23 2gkoA1 ALA 255 HA 0.06 0.10 0.46 -0.75 4.34 4.20 2gkoA1 ALA 255 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 2gkoA1 ALA 256 H 0.02 0.44 -0.11 -0.55 8.40 8.21 2gkoA1 ALA 256 HA 0.01 0.03 0.32 -0.75 4.34 3.94 2gkoA1 ALA 256 HB3 -0.00 -0.00 -0.06 -0.04 1.41 1.30 2gkoA1 GLY 257 H 0.00 0.57 -0.18 -0.55 8.43 8.28 2gkoA1 GLY 257 HA2 0.01 0.04 0.49 -0.51 4.01 4.04 2gkoA1 GLY 257 HA3 0.01 0.13 0.39 -0.51 4.01 4.04 2gkoA1 LEU 258 H 0.03 0.53 -0.19 -0.55 8.37 8.20 2gkoA1 LEU 258 HA -0.01 0.06 0.36 -0.75 4.35 4.00 2gkoA1 LEU 258 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2gkoA1 LEU 258 HB3 0.02 0.04 0.09 -0.04 1.64 1.74 2gkoA1 LEU 258 HG -0.03 -0.06 -0.28 -0.04 1.64 1.23 2gkoA1 LEU 258 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.67 2gkoA1 LEU 258 HD23 -0.02 0.03 -0.30 -0.04 0.89 0.56 2gkoA1 ALA 259 H 0.01 0.62 -0.21 -0.55 8.40 8.28 2gkoA1 ALA 259 HA -0.03 -0.00 0.35 -0.75 4.34 3.91 2gkoA1 ALA 259 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 2gkoA1 ALA 260 H 0.05 0.49 -0.29 -0.55 8.40 8.11 2gkoA1 ALA 260 HA 0.19 -0.01 0.36 -0.75 4.34 4.13 2gkoA1 ALA 260 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2gkoA1 LYS 261 H 0.04 0.65 -0.14 -0.55 8.42 8.41 2gkoA1 LYS 261 HA 0.04 -0.18 0.43 -0.75 4.32 3.86 2gkoA1 LYS 261 HB2 0.03 0.12 0.03 -0.04 1.87 2.01 2gkoA1 LYS 261 HB3 -0.01 0.12 0.12 -0.04 1.79 1.98 2gkoA1 LYS 261 HG2 -0.02 -0.04 -0.10 -0.04 1.46 1.27 2gkoA1 LYS 261 HG3 0.03 -0.13 0.11 -0.04 1.46 1.43 2gkoA1 LYS 261 HD2 0.05 0.29 0.12 -0.04 1.69 2.11 2gkoA1 LYS 261 HD3 -0.15 -0.05 0.00 -0.04 1.68 1.44 2gkoA1 LYS 261 HE2 -0.40 -0.04 0.05 -0.04 2.99 2.56 2gkoA1 LYS 261 HE3 -0.11 -0.04 0.01 -0.04 2.99 2.81 2gkoA1 ILE 262 H 0.02 0.64 -0.18 -0.55 8.25 8.18 2gkoA1 ILE 262 HA 0.01 0.03 0.47 -0.75 4.18 3.94 2gkoA1 ILE 262 HB -0.02 0.11 0.15 -0.04 1.89 2.09 2gkoA1 ILE 262 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.37 2gkoA1 ILE 262 HG13 -0.03 0.11 0.01 -0.04 1.21 1.26 2gkoA1 ILE 262 HG23 -0.06 -0.03 -0.12 -0.04 0.93 0.68 2gkoA1 ILE 262 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 2gkoA1 TRP 263 H 0.20 0.63 -0.12 -0.55 7.97 8.13 2gkoA1 TRP 263 HA -0.03 -0.01 0.15 -0.75 4.62 3.98 2gkoA1 TRP 263 HB2 -0.05 0.16 0.07 -0.04 3.23 3.37 2gkoA1 TRP 263 HB3 -0.06 0.04 -0.06 -0.04 3.23 3.11 2gkoA1 TRP 263 HD1 -0.04 0.06 -0.08 -0.04 7.22 7.12 2gkoA1 TRP 263 HE1 -0.05 0.49 -0.17 -0.04 10.20 10.43 2gkoA1 TRP 263 HE3 -0.08 0.01 -0.20 -0.04 7.59 7.27 2gkoA1 TRP 263 HZ2 -0.08 0.01 -0.11 -0.04 7.44 7.22 2gkoA1 TRP 263 HZ3 -0.10 0.02 -0.15 -0.04 7.13 6.86 2gkoA1 TRP 263 HH2 -0.10 0.21 0.16 -0.04 7.19 7.41 2gkoA1 ALA 264 H 0.14 0.46 -0.35 -0.55 8.40 8.10 2gkoA1 ALA 264 HA 0.01 0.09 0.26 -0.75 4.34 3.95 2gkoA1 ALA 264 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2gkoA1 GLN 265 H 0.08 0.38 -0.41 -0.55 8.47 7.97 2gkoA1 GLN 265 HA 0.03 0.06 0.71 -0.75 4.36 4.41 2gkoA1 GLN 265 HB2 0.03 0.17 0.12 -0.04 2.15 2.43 2gkoA1 GLN 265 HB3 0.02 -0.09 0.12 -0.04 2.02 2.03 2gkoA1 GLN 265 HG2 0.03 0.20 0.08 -0.04 2.40 2.66 2gkoA1 GLN 265 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 2gkoA1 GLN 265 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 2gkoA1 GLN 265 HE22 0.03 -0.05 -0.08 -0.04 7.69 7.55 2gkoA1 SER 266 H 0.13 0.37 -0.34 -0.55 8.46 8.07 2gkoA1 SER 266 HA 0.06 0.10 0.64 -0.75 4.49 4.54 2gkoA1 SER 266 HB2 0.09 0.01 0.16 -0.04 3.95 4.17 2gkoA1 SER 266 HB3 0.06 -0.14 0.16 -0.04 3.93 3.97 2gkoA1 PRO 267 HA 0.03 0.17 0.21 -0.51 4.44 4.34 2gkoA1 PRO 267 HB2 -0.05 -0.01 0.00 -0.04 2.28 2.19 2gkoA1 PRO 267 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 2gkoA1 PRO 267 HG2 0.01 -0.06 0.00 -0.04 2.03 1.94 2gkoA1 PRO 267 HG3 0.00 0.06 0.04 -0.04 2.03 2.08 2gkoA1 PRO 267 HD2 0.04 0.05 -0.06 -0.04 3.68 3.66 2gkoA1 PRO 267 HD3 0.04 0.32 -0.27 -0.04 3.65 3.71 2gkoA1 ALA 268 H 0.08 0.01 -0.38 -0.55 8.40 7.57 2gkoA1 ALA 268 HA 0.06 0.22 0.83 -0.75 4.34 4.70 2gkoA1 ALA 268 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 2gkoA1 ALA 269 H 0.19 0.43 -0.03 -0.55 8.40 8.45 2gkoA1 ALA 269 HA 0.06 -0.08 0.55 -0.75 4.34 4.11 2gkoA1 ALA 269 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2gkoA1 SER 270 H -0.01 -0.03 0.19 -0.55 8.46 8.06 2gkoA1 SER 270 HA 0.17 0.32 0.70 -0.75 4.49 4.92 2gkoA1 SER 270 HB2 -0.04 0.01 0.19 -0.04 3.95 4.07 2gkoA1 SER 270 HB3 0.00 0.14 0.15 -0.04 3.93 4.18 2gkoA1 ASN 271 H 0.00 0.32 0.17 -0.55 8.53 8.48 2gkoA1 ASN 271 HA -0.78 0.10 0.50 -0.75 4.76 3.82 2gkoA1 ASN 271 HB2 -0.28 -0.07 -0.14 -0.04 2.88 2.35 2gkoA1 ASN 271 HB3 -0.04 0.28 -0.23 -0.04 2.79 2.77 2gkoA1 ASN 271 HD21 -0.85 0.29 0.11 -0.04 7.03 6.54 2gkoA1 ASN 271 HD22 -0.67 0.38 -0.15 -0.04 7.74 7.26 2gkoA1 VAL 272 H -0.19 0.12 -0.17 -0.55 8.24 7.46 2gkoA1 VAL 272 HA -0.06 0.11 0.41 -0.75 4.13 3.83 2gkoA1 VAL 272 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 2gkoA1 VAL 272 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 2gkoA1 VAL 272 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 2gkoA1 ASP 273 H -0.14 0.06 -0.21 -0.55 8.40 7.56 2gkoA1 ASP 273 HA -0.09 0.06 0.45 -0.75 4.63 4.31 2gkoA1 ASP 273 HB2 -0.17 0.19 0.13 -0.04 2.71 2.82 2gkoA1 ASP 273 HB3 -0.10 0.06 0.00 -0.04 2.70 2.62 2gkoA1 VAL 274 H -0.44 0.46 -0.22 -0.55 8.24 7.49 2gkoA1 VAL 274 HA -0.28 0.06 0.38 -0.75 4.13 3.54 2gkoA1 VAL 274 HB -0.90 0.05 0.09 -0.04 2.12 1.32 2gkoA1 VAL 274 HG13 -0.36 -0.00 -0.08 -0.04 0.97 0.49 2gkoA1 VAL 274 HG23 -1.36 0.05 -0.09 -0.04 0.95 -0.49 2gkoA1 ARG 275 H -0.24 0.60 -0.11 -0.55 8.46 8.16 2gkoA1 ARG 275 HA -0.10 -0.00 0.43 -0.75 4.34 3.91 2gkoA1 ARG 275 HB2 -0.07 0.07 0.11 -0.04 1.90 1.97 2gkoA1 ARG 275 HB3 -0.04 0.11 0.14 -0.04 1.80 1.96 2gkoA1 ARG 275 HG2 -0.02 -0.02 -0.18 -0.04 1.67 1.41 2gkoA1 ARG 275 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.55 2gkoA1 ARG 275 HD2 0.14 -0.00 -0.06 -0.04 3.22 3.26 2gkoA1 ARG 275 HD3 0.08 -0.00 -0.04 -0.04 3.22 3.21 2gkoA1 GLY 276 H -0.08 0.52 -0.26 -0.55 8.43 8.07 2gkoA1 GLY 276 HA2 0.02 -0.00 0.46 -0.51 4.01 3.98 2gkoA1 GLY 276 HA3 -0.02 0.07 0.31 -0.51 4.01 3.87 2gkoA1 GLU 277 H -0.08 0.47 -0.19 -0.55 8.60 8.25 2gkoA1 GLU 277 HA -0.03 0.01 0.54 -0.75 4.29 4.05 2gkoA1 GLU 277 HB2 -0.07 0.02 0.11 -0.04 2.09 2.10 2gkoA1 GLU 277 HB3 -0.10 0.13 0.15 -0.04 1.99 2.13 2gkoA1 GLU 277 HG2 -0.05 0.02 -0.03 -0.04 2.34 2.24 2gkoA1 GLU 277 HG3 -0.05 -0.00 -0.18 -0.04 2.34 2.08 2gkoA1 LEU 278 H -0.07 0.58 -0.08 -0.55 8.37 8.25 2gkoA1 LEU 278 HA -0.02 0.03 0.47 -0.75 4.35 4.08 2gkoA1 LEU 278 HB2 -0.05 0.15 0.15 -0.04 1.64 1.85 2gkoA1 LEU 278 HB3 -0.03 -0.08 -0.06 -0.04 1.64 1.43 2gkoA1 LEU 278 HG -0.08 0.14 0.01 -0.04 1.64 1.67 2gkoA1 LEU 278 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.74 2gkoA1 LEU 278 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2gkoA1 GLN 279 H 0.01 0.51 -0.23 -0.55 8.47 8.22 2gkoA1 GLN 279 HA 0.12 -0.01 0.38 -0.75 4.36 4.10 2gkoA1 GLN 279 HB2 0.13 0.13 0.19 -0.04 2.15 2.55 2gkoA1 GLN 279 HB3 0.46 -0.03 0.00 -0.04 2.02 2.41 2gkoA1 GLN 279 HG2 -0.30 -0.06 0.01 -0.04 2.40 2.01 2gkoA1 GLN 279 HG3 -0.06 0.09 0.03 -0.04 2.39 2.42 2gkoA1 GLN 279 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 2gkoA1 GLN 279 HE22 -0.10 -0.02 -0.05 -0.04 7.69 7.48 2gkoA1 THR 280 H 0.06 0.60 -0.10 -0.55 8.28 8.29 2gkoA1 THR 280 HA 0.04 0.00 0.46 -0.75 4.39 4.14 2gkoA1 THR 280 HB 0.00 0.10 0.19 -0.04 4.32 4.57 2gkoA1 THR 280 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2gkoA1 ARG 281 H 0.02 0.65 -0.09 -0.55 8.46 8.49 2gkoA1 ARG 281 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2gkoA1 ARG 281 HB2 -0.00 0.08 0.17 -0.04 1.90 2.11 2gkoA1 ARG 281 HB3 -0.02 -0.12 0.06 -0.04 1.80 1.68 2gkoA1 ARG 281 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.57 2gkoA1 ARG 281 HG3 -0.02 0.14 0.08 -0.04 1.67 1.82 2gkoA1 ARG 281 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 2gkoA1 ARG 281 HD3 -0.06 0.26 0.05 -0.04 3.22 3.44 2gkoA1 ALA 282 H 0.08 0.59 -0.28 -0.55 8.40 8.25 2gkoA1 ALA 282 HA 0.11 -0.02 -0.23 -0.75 4.34 3.44 2gkoA1 ALA 282 HB3 0.16 0.00 -0.16 -0.04 1.41 1.37 2gkoA1 SER 283 H 0.16 0.48 -0.31 -0.55 8.46 8.24 2gkoA1 SER 283 HA 0.23 0.24 0.26 -0.75 4.49 4.47 2gkoA1 SER 283 HB2 -0.01 0.12 0.14 -0.04 3.95 4.16 2gkoA1 SER 283 HB3 -0.17 -0.11 0.06 -0.04 3.93 3.67 2gkoA1 VAL 284 H 0.03 0.36 -0.35 -0.55 8.24 7.73 2gkoA1 VAL 284 HA 0.00 0.04 0.71 -0.75 4.13 4.13 2gkoA1 VAL 284 HB -0.01 -0.09 0.14 -0.04 2.12 2.12 2gkoA1 VAL 284 HG13 -0.02 0.05 0.02 -0.04 0.97 0.98 2gkoA1 VAL 284 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 2gkoA1 ASN 285 H 0.06 0.47 -0.46 -0.55 8.53 8.05 2gkoA1 ASN 285 HA 0.05 0.13 0.86 -0.75 4.76 5.05 2gkoA1 ASN 285 HB2 0.05 0.18 0.24 -0.04 2.88 3.30 2gkoA1 ASN 285 HB3 0.08 -0.14 0.21 -0.04 2.79 2.90 2gkoA1 ASN 285 HD21 -0.10 -0.08 -0.01 -0.04 7.03 6.80 2gkoA1 ASN 285 HD22 -0.10 0.21 0.11 -0.04 7.74 7.91 2gkoA1 ASP 286 H 0.07 0.16 -0.30 -0.55 8.40 7.79 2gkoA1 ASP 286 HA 0.12 0.16 0.53 -0.75 4.63 4.68 2gkoA1 ASP 286 HB2 0.08 0.12 0.14 -0.04 2.71 3.01 2gkoA1 ASP 286 HB3 0.06 -0.08 0.08 -0.04 2.70 2.72 2gkoA1 ILE 287 H 0.10 0.16 0.17 -0.55 8.25 8.13 2gkoA1 ILE 287 HA 0.10 0.08 0.76 -0.75 4.18 4.37 2gkoA1 ILE 287 HB 0.06 -0.01 0.05 -0.04 1.89 1.94 2gkoA1 ILE 287 HG12 0.17 0.14 -0.02 -0.04 1.49 1.75 2gkoA1 ILE 287 HG13 0.08 -0.07 -0.15 -0.04 1.21 1.03 2gkoA1 ILE 287 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 2gkoA1 ILE 287 HD13 0.23 0.02 -0.06 -0.04 0.88 1.03 2gkoA1 LEU 288 H 0.05 0.15 0.09 -0.55 8.37 8.11 2gkoA1 LEU 288 HA 0.02 0.22 0.57 -0.75 4.35 4.41 2gkoA1 LEU 288 HB2 0.02 0.10 -0.03 -0.04 1.64 1.69 2gkoA1 LEU 288 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 2gkoA1 LEU 288 HG 0.04 0.13 -0.46 -0.04 1.64 1.31 2gkoA1 LEU 288 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 2gkoA1 LEU 288 HD23 0.03 0.04 -0.35 -0.04 0.89 0.56 2gkoA1 SER 289 H 0.02 0.20 0.01 -0.55 8.46 8.14 2gkoA1 SER 289 HA -0.01 0.24 0.86 -0.75 4.49 4.84 2gkoA1 SER 289 HB2 -0.01 -0.14 -0.08 -0.04 3.95 3.68 2gkoA1 SER 289 HB3 -0.01 0.09 -0.41 -0.04 3.93 3.56 2gkoA1 GLY 290 H -0.02 0.12 0.05 -0.55 8.43 8.04 2gkoA1 GLY 290 HA2 -0.03 0.03 0.36 -0.51 4.01 3.85 2gkoA1 GLY 290 HA3 -0.04 0.17 0.70 -0.51 4.01 4.34 2gkoA1 ASN 291 H -0.04 0.14 0.06 -0.55 8.53 8.15 2gkoA1 ASN 291 HA -0.02 0.02 0.38 -0.75 4.76 4.38 2gkoA1 ASN 291 HB2 -0.04 0.06 0.12 -0.04 2.88 2.99 2gkoA1 ASN 291 HB3 -0.03 0.06 0.01 -0.04 2.79 2.79 2gkoA1 ASN 291 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 2gkoA1 ASN 291 HD22 -0.02 0.05 0.01 -0.04 7.74 7.73 2gkoA1 SER 292 H -0.02 0.13 0.19 -0.55 8.46 8.21 2gkoA1 SER 292 HA -0.02 0.03 0.29 -0.75 4.49 4.04 2gkoA1 SER 292 HB2 -0.03 0.19 0.01 -0.04 3.95 4.08 2gkoA1 SER 292 HB3 -0.03 -0.11 0.13 -0.04 3.93 3.89 2gkoA1 ALA 293 H -0.02 0.51 -0.62 -0.55 8.40 7.72 2gkoA1 ALA 293 HA -0.01 -0.03 0.60 -0.75 4.34 4.14 2gkoA1 ALA 293 HB3 -0.01 -0.00 -0.43 -0.04 1.41 0.93 2gkoA1 GLY 294 H -0.00 0.33 0.06 -0.55 8.43 8.27 2gkoA1 GLY 294 HA2 0.00 0.10 0.23 -0.51 4.01 3.83 2gkoA1 GLY 294 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.85 2gkoA1 SER 295 H 0.01 0.05 0.10 -0.55 8.46 8.07 2gkoA1 SER 295 HA 0.03 0.06 0.42 -0.75 4.49 4.24 2gkoA1 SER 295 HB2 0.01 -0.03 0.09 -0.04 3.95 3.99 2gkoA1 SER 295 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2gkoA1 GLY 296 H 0.06 0.09 0.18 -0.55 8.43 8.21 2gkoA1 GLY 296 HA2 0.18 0.05 0.34 -0.51 4.01 4.06 2gkoA1 GLY 296 HA3 0.03 0.04 0.46 -0.51 4.01 4.03 2gkoA1 ASP 297 H -0.45 0.09 0.13 -0.55 8.40 7.62 2gkoA1 ASP 297 HA -0.23 0.33 0.35 -0.75 4.63 4.34 2gkoA1 ASP 297 HB2 -1.80 0.10 0.05 -0.04 2.71 1.02 2gkoA1 ASP 297 HB3 -0.67 -0.08 0.13 -0.04 2.70 2.04 2gkoA1 ASP 298 H -0.03 0.50 0.26 -0.55 8.40 8.58 2gkoA1 ASP 298 HA -0.04 0.17 0.88 -0.75 4.63 4.88 2gkoA1 ASP 298 HB2 -0.02 0.10 0.18 -0.04 2.71 2.92 2gkoA1 ASP 298 HB3 -0.03 0.18 -0.26 -0.04 2.70 2.56 2gkoA1 ILE 299 H -0.03 0.30 0.13 -0.55 8.25 8.10 2gkoA1 ILE 299 HA -0.03 0.07 0.39 -0.75 4.18 3.86 2gkoA1 ILE 299 HB -0.06 -0.03 -0.01 -0.04 1.89 1.76 2gkoA1 ILE 299 HG12 -0.03 0.07 0.07 -0.04 1.49 1.56 2gkoA1 ILE 299 HG13 -0.04 0.08 -0.22 -0.04 1.21 0.98 2gkoA1 ILE 299 HG23 -0.02 -0.00 -0.29 -0.04 0.93 0.57 2gkoA1 ILE 299 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 2gkoA1 ALA 300 H -0.03 0.15 -0.34 -0.55 8.40 7.63 2gkoA1 ALA 300 HA -0.06 0.16 0.54 -0.75 4.34 4.22 2gkoA1 ALA 300 HB3 -0.04 0.04 -0.21 -0.04 1.41 1.17 2gkoA1 SER 301 H -0.02 0.09 -0.23 -0.55 8.46 7.75 2gkoA1 SER 301 HA -0.03 0.14 0.59 -0.75 4.49 4.43 2gkoA1 SER 301 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 2gkoA1 SER 301 HB3 -0.01 -0.04 -0.28 -0.04 3.93 3.55 2gkoA1 GLY 302 H -0.01 0.22 -0.13 -0.55 8.43 7.97 2gkoA1 GLY 302 HA2 0.04 0.10 0.26 -0.51 4.01 3.90 2gkoA1 GLY 302 HA3 -0.02 0.05 0.03 -0.51 4.01 3.55 2gkoA1 PHE 303 H 0.10 0.72 0.29 -0.55 8.34 8.89 2gkoA1 PHE 303 HA -0.04 -0.06 0.23 -0.75 4.62 4.00 2gkoA1 PHE 303 HB2 0.09 0.07 0.11 -0.04 3.15 3.38 2gkoA1 PHE 303 HB3 0.23 0.00 0.00 -0.04 3.06 3.26 2gkoA1 PHE 303 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.20 2gkoA1 PHE 303 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 2gkoA1 PHE 303 HZ 0.06 -0.07 -0.47 -0.04 7.32 6.80 2gkoA1 GLY 304 H 0.15 0.25 -0.10 -0.55 8.43 8.19 2gkoA1 GLY 304 HA2 0.14 -0.14 0.27 -0.51 4.01 3.76 2gkoA1 GLY 304 HA3 0.17 0.49 0.60 -0.51 4.01 4.77 2gkoA1 PHE 305 H 0.24 0.69 0.21 -0.55 8.34 8.92 2gkoA1 PHE 305 HA 0.02 0.18 0.84 -0.75 4.62 4.90 2gkoA1 PHE 305 HB2 0.06 -0.13 -0.06 -0.04 3.15 2.98 2gkoA1 PHE 305 HB3 0.07 0.08 0.19 -0.04 3.06 3.37 2gkoA1 PHE 305 HD2 0.08 0.06 -0.03 -0.04 7.28 7.35 2gkoA1 PHE 305 HE2 -0.15 -0.03 -0.04 -0.04 7.38 7.11 2gkoA1 PHE 305 HZ -0.18 -0.10 -0.25 -0.04 7.32 6.75 2gkoA1 ALA 306 H 0.21 0.09 0.14 -0.55 8.40 8.29 2gkoA1 ALA 306 HA 0.00 0.09 0.24 -0.75 4.34 3.92 2gkoA1 ALA 306 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2gkoA1 LYS 307 H -0.12 0.17 0.14 -0.55 8.42 8.05 2gkoA1 LYS 307 HA -0.21 0.17 0.91 -0.75 4.32 4.43 2gkoA1 LYS 307 HB2 -0.21 -0.02 0.01 -0.04 1.87 1.61 2gkoA1 LYS 307 HB3 -0.24 0.02 0.12 -0.04 1.79 1.65 2gkoA1 LYS 307 HG2 -1.04 -0.03 -0.08 -0.04 1.46 0.27 2gkoA1 LYS 307 HG3 -0.73 0.17 -0.25 -0.04 1.46 0.61 2gkoA1 LYS 307 HD2 -0.22 0.06 -0.00 -0.04 1.69 1.49 2gkoA1 LYS 307 HD3 -0.29 0.08 0.03 -0.04 1.68 1.45 2gkoA1 LYS 307 HE2 -0.72 -0.10 -0.03 -0.04 2.99 2.10 2gkoA1 LYS 307 HE3 -0.30 0.06 0.02 -0.04 2.99 2.72 2gkoA1 VAL 308 H -0.22 0.71 0.30 -0.55 8.24 8.48 2gkoA1 VAL 308 HA -0.18 0.03 0.56 -0.75 4.13 3.79 2gkoA1 VAL 308 HB -0.34 0.08 0.22 -0.04 2.12 2.05 2gkoA1 VAL 308 HG13 -0.26 -0.02 -0.07 -0.04 0.97 0.57 2gkoA1 VAL 308 HG23 -0.86 0.01 0.01 -0.04 0.95 0.07 2gkoA1 GLN 309 H -0.13 0.27 -0.18 -0.55 8.47 7.88 2gkoA1 GLN 309 HA -0.06 0.17 0.51 -0.75 4.36 4.22 2gkoA1 GLN 309 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 2gkoA1 GLN 309 HB3 -0.06 0.02 -0.33 -0.04 2.02 1.61 2gkoA1 GLN 309 HG2 -0.03 0.09 0.04 -0.04 2.40 2.46 2gkoA1 GLN 309 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.32 2gkoA1 GLN 309 HE21 0.03 -0.17 0.02 -0.04 6.97 6.82 2gkoA1 GLN 309 HE22 0.02 0.37 0.16 -0.04 7.69 8.21