============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 1 0.840 17.657 122.097 20.816 -99.200 -91.000 HIS 10 0.900 5.565 116.910 37.359 -99.200 -91.000 PHE 51 1.000 15.144 109.714 22.733 -99.200 -91.000 PHE 58 1.000 6.538 108.199 6.899 -99.200 -91.000 PHE 59 1.000 10.797 107.309 16.875 -99.200 -91.000 HIS 62 0.900 14.993 107.430 4.408 -99.200 -91.000 PHE 88 1.000 25.853 108.258 8.360 -99.200 -91.000 HIS 97 0.900 27.763 103.644 25.234 -99.200 -91.000 PHE 117 1.000 16.418 108.258 18.051 -99.200 -91.000 PHE 125 1.000 7.582 100.016 26.897 -99.200 -91.000 TYR 151 0.840 22.638 99.667 18.043 -99.200 -91.000 PHE 171 1.000 10.869 91.825 10.074 -99.200 -91.000 TYR 179 0.840 11.544 87.871 14.205 -99.200 -91.000 TRP 181 1.040 14.527 95.695 15.677 -99.200 -91.000 TRP6 181 1.020 13.762 95.572 13.450 -99.200 -91.000 TYR 194 0.840 2.532 99.742 28.939 -99.200 -91.000 TRP 233 1.040 27.463 101.994 5.883 -99.200 -91.000 TRP6 233 1.020 28.885 103.801 6.394 -99.200 -91.000 PHE 237 1.000 27.874 104.063 1.117 -99.200 -91.000 HIS 275 0.900 15.186 104.591 -15.039 -99.200 -91.000 HIS 276 0.900 22.631 101.014 -16.017 -99.200 -91.000 HIS 277 0.900 24.698 109.268 -15.685 -99.200 -91.000 HIS 278 0.900 22.701 103.580 -20.787 -99.200 -91.000 HIS 279 0.900 28.594 108.736 -19.044 -99.200 -91.000 HIS 280 0.900 29.031 103.958 -28.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkbB1 TYR 6 HA 0.01 -0.12 0.25 -0.75 4.56 3.95 3gkbB1 TYR 6 HB2 0.01 0.35 0.08 -0.04 3.06 3.46 3gkbB1 TYR 6 HB3 0.01 -0.24 0.03 -0.04 2.98 2.74 3gkbB1 TYR 6 HD2 0.01 -0.04 0.02 -0.04 7.15 7.10 3gkbB1 TYR 6 HE2 0.01 0.01 -0.01 -0.04 6.85 6.83 3gkbB1 SER 7 H 0.13 0.02 0.14 -0.55 8.46 8.21 3gkbB1 SER 7 HA 0.05 0.24 0.55 -0.75 4.49 4.57 3gkbB1 SER 7 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 3gkbB1 SER 7 HB3 0.04 0.04 0.07 -0.04 3.93 4.03 3gkbB1 THR 8 H 0.08 -0.02 -0.05 -0.55 8.28 7.75 3gkbB1 THR 8 HA 0.01 0.42 1.02 -0.75 4.39 5.08 3gkbB1 THR 8 HB -0.01 -0.03 0.10 -0.04 4.32 4.33 3gkbB1 THR 8 HG23 0.02 -0.05 -0.13 -0.04 1.22 1.02 3gkbB1 LEU 9 H 0.07 0.26 -0.07 -0.55 8.37 8.09 3gkbB1 LEU 9 HA 0.00 0.20 0.69 -0.75 4.35 4.48 3gkbB1 LEU 9 HB2 -0.01 0.09 -0.02 -0.04 1.64 1.66 3gkbB1 LEU 9 HB3 -0.03 -0.01 -0.18 -0.04 1.64 1.38 3gkbB1 LEU 9 HG -0.08 -0.18 -0.16 -0.04 1.64 1.17 3gkbB1 LEU 9 HD13 -0.25 0.03 -0.38 -0.04 0.93 0.30 3gkbB1 LEU 9 HD23 -0.09 -0.00 -0.25 -0.04 0.89 0.51 3gkbB1 ARG 10 H 0.02 0.55 0.33 -0.55 8.46 8.81 3gkbB1 ARG 10 HA 0.13 0.19 0.75 -0.75 4.34 4.66 3gkbB1 ARG 10 HB2 0.03 -0.06 0.08 -0.04 1.90 1.91 3gkbB1 ARG 10 HB3 0.04 0.04 0.00 -0.04 1.80 1.84 3gkbB1 ARG 10 HG2 0.06 0.12 0.06 -0.04 1.67 1.87 3gkbB1 ARG 10 HG3 0.04 -0.04 -0.30 -0.04 1.67 1.33 3gkbB1 ARG 10 HD2 0.02 0.00 -0.03 -0.04 3.22 3.18 3gkbB1 ARG 10 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 3gkbB1 VAL 11 H 0.11 0.26 0.19 -0.55 8.24 8.25 3gkbB1 VAL 11 HA 0.01 0.42 1.20 -0.75 4.13 5.01 3gkbB1 VAL 11 HB 0.09 -0.02 0.05 -0.04 2.12 2.20 3gkbB1 VAL 11 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3gkbB1 VAL 11 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.68 3gkbB1 SER 12 H -0.00 0.55 0.37 -0.55 8.46 8.84 3gkbB1 SER 12 HA 0.00 0.13 0.55 -0.75 4.49 4.42 3gkbB1 SER 12 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 3gkbB1 SER 12 HB3 0.01 0.06 -0.01 -0.04 3.93 3.94 3gkbB1 SER 13 H -0.02 0.28 0.21 -0.55 8.46 8.39 3gkbB1 SER 13 HA -0.03 0.38 0.99 -0.75 4.49 5.09 3gkbB1 SER 13 HB2 -0.03 0.02 -0.15 -0.04 3.95 3.76 3gkbB1 SER 13 HB3 -0.02 -0.01 -0.22 -0.04 3.93 3.63 3gkbB1 GLU 14 H -0.05 0.67 0.28 -0.55 8.60 8.95 3gkbB1 GLU 14 HA -0.18 0.05 0.58 -0.75 4.29 3.99 3gkbB1 GLU 14 HB2 -0.14 0.05 -0.37 -0.04 2.09 1.58 3gkbB1 GLU 14 HB3 -0.21 0.02 -0.09 -0.04 1.99 1.68 3gkbB1 GLU 14 HG2 -1.20 -0.02 0.02 -0.04 2.34 1.11 3gkbB1 GLU 14 HG3 -0.32 0.02 0.15 -0.04 2.34 2.15 3gkbB1 HIS 15 H -0.26 0.17 0.16 -0.55 8.41 7.94 3gkbB1 HIS 15 HA -0.00 0.05 0.36 -0.75 4.63 4.28 3gkbB1 HIS 15 HB2 -0.01 0.13 0.05 -0.04 3.26 3.39 3gkbB1 HIS 15 HB3 -0.01 0.06 0.19 -0.04 3.20 3.39 3gkbB1 HIS 15 HD2 -0.01 0.04 -0.13 -0.04 6.97 6.82 3gkbB1 HIS 15 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 3gkbB1 GLY 16 H 0.00 -0.01 -0.34 -0.55 8.43 7.54 3gkbB1 GLY 16 HA2 0.01 0.34 0.46 -0.51 4.01 4.30 3gkbB1 GLY 16 HA3 0.03 0.19 0.60 -0.51 4.01 4.32 3gkbB1 VAL 17 H 0.02 0.47 -0.21 -0.55 8.24 7.97 3gkbB1 VAL 17 HA -0.00 0.27 1.06 -0.75 4.13 4.70 3gkbB1 VAL 17 HB 0.03 0.00 0.07 -0.04 2.12 2.18 3gkbB1 VAL 17 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 3gkbB1 VAL 17 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 3gkbB1 ALA 18 H -0.04 0.69 0.38 -0.55 8.40 8.88 3gkbB1 ALA 18 HA -0.03 0.24 1.18 -0.75 4.34 4.98 3gkbB1 ALA 18 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.36 3gkbB1 ARG 19 H -0.03 0.73 0.38 -0.55 8.46 8.98 3gkbB1 ARG 19 HA -0.06 0.23 1.00 -0.75 4.34 4.76 3gkbB1 ARG 19 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.95 3gkbB1 ARG 19 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.69 3gkbB1 ARG 19 HG2 0.00 0.03 -0.04 -0.04 1.67 1.62 3gkbB1 ARG 19 HG3 -0.00 0.02 -0.25 -0.04 1.67 1.39 3gkbB1 ARG 19 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 3gkbB1 ARG 19 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 3gkbB1 ILE 20 H -0.12 0.73 0.30 -0.55 8.25 8.61 3gkbB1 ILE 20 HA -0.02 0.28 1.05 -0.75 4.18 4.74 3gkbB1 ILE 20 HB -0.16 -0.02 0.11 -0.04 1.89 1.78 3gkbB1 ILE 20 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.29 3gkbB1 ILE 20 HG13 -0.19 -0.03 -0.32 -0.04 1.21 0.62 3gkbB1 ILE 20 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.83 3gkbB1 ILE 20 HD13 -0.14 0.00 -0.14 -0.04 0.88 0.57 3gkbB1 ILE 21 H 0.01 0.71 0.30 -0.55 8.25 8.72 3gkbB1 ILE 21 HA 0.02 0.20 0.88 -0.75 4.18 4.52 3gkbB1 ILE 21 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 3gkbB1 ILE 21 HG12 0.02 0.00 -0.22 -0.04 1.49 1.26 3gkbB1 ILE 21 HG13 0.01 -0.00 -0.33 -0.04 1.21 0.85 3gkbB1 ILE 21 HG23 -0.00 -0.01 -0.32 -0.04 0.93 0.56 3gkbB1 ILE 21 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.73 3gkbB1 LEU 22 H -0.09 0.73 0.46 -0.55 8.37 8.93 3gkbB1 LEU 22 HA -0.07 0.12 0.69 -0.75 4.35 4.33 3gkbB1 LEU 22 HB2 -0.36 0.02 0.29 -0.04 1.64 1.55 3gkbB1 LEU 22 HB3 -0.26 -0.02 0.12 -0.04 1.64 1.44 3gkbB1 LEU 22 HG -0.10 0.05 -0.00 -0.04 1.64 1.55 3gkbB1 LEU 22 HD13 -0.84 -0.01 -0.08 -0.04 0.93 -0.04 3gkbB1 LEU 22 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.67 3gkbB1 ASP 23 H -0.05 0.78 0.17 -0.55 8.40 8.76 3gkbB1 ASP 23 HA -0.04 -0.04 0.72 -0.75 4.63 4.52 3gkbB1 ASP 23 HB2 -0.01 -0.00 -0.38 -0.04 2.71 2.27 3gkbB1 ASP 23 HB3 -0.00 0.05 -0.06 -0.04 2.70 2.65 3gkbB1 ASN 24 H -0.04 0.08 -0.02 -0.55 8.53 8.00 3gkbB1 ASN 24 HA -0.01 0.31 0.89 -0.75 4.76 5.20 3gkbB1 ASN 24 HB2 -0.03 0.07 0.05 -0.04 2.88 2.93 3gkbB1 ASN 24 HB3 -0.06 -0.10 0.22 -0.04 2.79 2.81 3gkbB1 ASN 24 HD21 -0.02 -0.13 0.02 -0.04 7.03 6.86 3gkbB1 ASN 24 HD22 -0.05 0.43 0.14 -0.04 7.74 8.22 3gkbB1 PRO 25 HA -0.01 -0.06 0.33 -0.51 4.44 4.19 3gkbB1 PRO 25 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 3gkbB1 PRO 25 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3gkbB1 PRO 25 HG2 0.00 0.10 0.04 -0.04 2.03 2.13 3gkbB1 PRO 25 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 3gkbB1 PRO 25 HD2 -0.00 0.19 0.12 -0.04 3.68 3.95 3gkbB1 PRO 25 HD3 -0.01 0.13 -0.29 -0.04 3.65 3.44 3gkbB1 PRO 26 HA 0.01 0.06 0.41 -0.51 4.44 4.41 3gkbB1 PRO 26 HB2 0.00 -0.01 0.06 -0.04 2.28 2.30 3gkbB1 PRO 26 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 3gkbB1 PRO 26 HG2 -0.04 0.13 0.11 -0.04 2.03 2.19 3gkbB1 PRO 26 HG3 -0.01 0.07 0.15 -0.04 2.03 2.21 3gkbB1 PRO 26 HD2 -0.04 0.02 0.37 -0.04 3.68 3.99 3gkbB1 PRO 26 HD3 -0.01 0.16 0.27 -0.04 3.65 4.02 3gkbB1 VAL 27 H -0.08 0.18 0.06 -0.55 8.24 7.85 3gkbB1 VAL 27 HA 0.02 0.26 0.90 -0.75 4.13 4.55 3gkbB1 VAL 27 HB -0.88 -0.00 0.03 -0.04 2.12 1.23 3gkbB1 VAL 27 HG13 -0.19 0.02 -0.49 -0.04 0.97 0.27 3gkbB1 VAL 27 HG23 -0.26 -0.02 -0.17 -0.04 0.95 0.46 3gkbB1 ASN 28 H -0.06 0.34 0.01 -0.55 8.53 8.28 3gkbB1 ASN 28 HA -0.08 0.12 0.36 -0.75 4.76 4.41 3gkbB1 ASN 28 HB2 -0.02 0.07 -0.42 -0.04 2.88 2.47 3gkbB1 ASN 28 HB3 -0.14 0.01 0.20 -0.04 2.79 2.83 3gkbB1 ASN 28 HD21 -0.13 0.14 -0.04 -0.04 7.03 6.97 3gkbB1 ASN 28 HD22 -0.22 0.63 0.13 -0.04 7.74 8.24 3gkbB1 VAL 29 H -0.13 0.09 -0.10 -0.55 8.24 7.55 3gkbB1 VAL 29 HA -0.23 0.04 0.61 -0.75 4.13 3.79 3gkbB1 VAL 29 HB -0.12 -0.00 -0.06 -0.04 2.12 1.90 3gkbB1 VAL 29 HG13 -0.25 -0.00 -0.07 -0.04 0.97 0.61 3gkbB1 VAL 29 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 3gkbB1 ILE 30 H -0.06 0.57 0.24 -0.55 8.25 8.46 3gkbB1 ILE 30 HA -0.01 0.16 0.78 -0.75 4.18 4.36 3gkbB1 ILE 30 HB 0.07 -0.16 0.11 -0.04 1.89 1.87 3gkbB1 ILE 30 HG12 -0.03 0.13 -0.08 -0.04 1.49 1.47 3gkbB1 ILE 30 HG13 -0.05 0.01 -0.09 -0.04 1.21 1.04 3gkbB1 ILE 30 HG23 0.10 0.02 -0.12 -0.04 0.93 0.89 3gkbB1 ILE 30 HD13 0.08 -0.03 -0.28 -0.04 0.88 0.62 3gkbB1 GLY 31 H 0.02 0.23 0.05 -0.55 8.43 8.18 3gkbB1 GLY 31 HA2 0.07 0.15 0.84 -0.51 4.01 4.56 3gkbB1 GLY 31 HA3 0.04 0.07 0.34 -0.51 4.01 3.94 3gkbB1 ALA 32 H 0.05 0.20 0.15 -0.55 8.40 8.26 3gkbB1 ALA 32 HA 0.04 0.14 0.37 -0.75 4.34 4.13 3gkbB1 ALA 32 HB3 0.03 0.05 0.05 -0.04 1.41 1.51 3gkbB1 THR 33 H 0.03 0.06 -0.12 -0.55 8.28 7.70 3gkbB1 THR 33 HA 0.03 0.16 0.46 -0.75 4.39 4.29 3gkbB1 THR 33 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 3gkbB1 THR 33 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 3gkbB1 MET 34 H 0.03 0.01 -0.21 -0.55 8.47 7.75 3gkbB1 MET 34 HA 0.02 0.06 0.38 -0.75 4.52 4.22 3gkbB1 MET 34 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 3gkbB1 MET 34 HB3 0.02 -0.02 0.10 -0.04 2.03 2.10 3gkbB1 MET 34 HG2 0.02 -0.00 -0.17 -0.04 2.63 2.44 3gkbB1 MET 34 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.52 3gkbB1 MET 34 HE3 -0.08 0.05 0.00 -0.04 2.10 2.02 3gkbB1 MET 35 H 0.04 0.45 -0.22 -0.55 8.47 8.19 3gkbB1 MET 35 HA 0.05 0.03 0.38 -0.75 4.52 4.23 3gkbB1 MET 35 HB2 0.02 0.10 0.12 -0.04 2.15 2.34 3gkbB1 MET 35 HB3 0.01 0.05 -0.01 -0.04 2.03 2.04 3gkbB1 MET 35 HG2 0.08 -0.01 -0.02 -0.04 2.63 2.64 3gkbB1 MET 35 HG3 0.08 0.05 -0.08 -0.04 2.56 2.58 3gkbB1 MET 35 HE3 -0.17 -0.00 -0.10 -0.04 2.10 1.79 3gkbB1 ARG 36 H 0.02 0.40 -0.22 -0.55 8.46 8.12 3gkbB1 ARG 36 HA 0.02 0.09 0.49 -0.75 4.34 4.18 3gkbB1 ARG 36 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 3gkbB1 ARG 36 HB3 0.03 0.05 0.19 -0.04 1.80 2.03 3gkbB1 ARG 36 HG2 0.05 -0.01 -0.13 -0.04 1.67 1.54 3gkbB1 ARG 36 HG3 0.03 0.02 0.04 -0.04 1.67 1.71 3gkbB1 ARG 36 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 3gkbB1 ARG 36 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3gkbB1 GLU 37 H 0.03 0.47 -0.06 -0.55 8.60 8.49 3gkbB1 GLU 37 HA 0.03 0.06 0.39 -0.75 4.29 4.02 3gkbB1 GLU 37 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 3gkbB1 GLU 37 HB3 -0.15 0.01 -0.00 -0.04 1.99 1.81 3gkbB1 GLU 37 HG2 0.23 0.05 0.04 -0.04 2.34 2.62 3gkbB1 GLU 37 HG3 0.08 0.15 0.08 -0.04 2.34 2.61 3gkbB1 LEU 38 H 0.00 0.71 -0.08 -0.55 8.37 8.46 3gkbB1 LEU 38 HA -0.00 0.01 0.45 -0.75 4.35 4.05 3gkbB1 LEU 38 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 3gkbB1 LEU 38 HB3 0.08 0.01 -0.07 -0.04 1.64 1.62 3gkbB1 LEU 38 HG 0.07 -0.01 -0.01 -0.04 1.64 1.64 3gkbB1 LEU 38 HD13 0.20 -0.03 -0.13 -0.04 0.93 0.93 3gkbB1 LEU 38 HD23 0.24 0.00 -0.05 -0.04 0.89 1.04 3gkbB1 ARG 39 H 0.01 0.42 -0.26 -0.55 8.46 8.08 3gkbB1 ARG 39 HA 0.01 0.04 0.40 -0.75 4.34 4.05 3gkbB1 ARG 39 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 3gkbB1 ARG 39 HB3 0.01 0.09 0.14 -0.04 1.80 2.00 3gkbB1 ARG 39 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.48 3gkbB1 ARG 39 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 3gkbB1 ARG 39 HD2 -0.00 0.07 -0.04 -0.04 3.22 3.20 3gkbB1 ARG 39 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3gkbB1 THR 40 H 0.01 0.51 -0.11 -0.55 8.28 8.14 3gkbB1 THR 40 HA 0.04 0.03 0.40 -0.75 4.39 4.10 3gkbB1 THR 40 HB 0.09 0.05 0.16 -0.04 4.32 4.57 3gkbB1 THR 40 HG23 0.16 -0.01 -0.08 -0.04 1.22 1.25 3gkbB1 VAL 41 H -0.09 0.58 -0.12 -0.55 8.24 8.06 3gkbB1 VAL 41 HA 0.00 0.02 0.32 -0.75 4.13 3.73 3gkbB1 VAL 41 HB -0.14 0.05 0.11 -0.04 2.12 2.10 3gkbB1 VAL 41 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.70 3gkbB1 VAL 41 HG23 -0.62 0.01 -0.02 -0.04 0.95 0.28 3gkbB1 LEU 42 H 0.01 0.65 -0.09 -0.55 8.37 8.40 3gkbB1 LEU 42 HA 0.03 0.01 0.37 -0.75 4.35 4.00 3gkbB1 LEU 42 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 3gkbB1 LEU 42 HB3 0.05 0.03 -0.05 -0.04 1.64 1.62 3gkbB1 LEU 42 HG 0.11 -0.02 0.01 -0.04 1.64 1.71 3gkbB1 LEU 42 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 3gkbB1 LEU 42 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 3gkbB1 THR 43 H 0.02 0.62 -0.16 -0.55 8.28 8.22 3gkbB1 THR 43 HA 0.02 0.04 0.45 -0.75 4.39 4.14 3gkbB1 THR 43 HB 0.02 0.05 0.14 -0.04 4.32 4.50 3gkbB1 THR 43 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 3gkbB1 THR 44 H 0.03 0.56 -0.14 -0.55 8.28 8.17 3gkbB1 THR 44 HA 0.03 0.00 0.37 -0.75 4.39 4.03 3gkbB1 THR 44 HB 0.05 0.09 0.12 -0.04 4.32 4.54 3gkbB1 THR 44 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.07 3gkbB1 LEU 45 H 0.02 0.58 -0.12 -0.55 8.37 8.30 3gkbB1 LEU 45 HA 0.01 -0.03 0.48 -0.75 4.35 4.06 3gkbB1 LEU 45 HB2 0.00 0.09 0.10 -0.04 1.64 1.80 3gkbB1 LEU 45 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.54 3gkbB1 LEU 45 HG 0.00 0.07 0.01 -0.04 1.64 1.69 3gkbB1 LEU 45 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 3gkbB1 LEU 45 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3gkbB1 ALA 46 H 0.02 0.52 -0.25 -0.55 8.40 8.14 3gkbB1 ALA 46 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 3gkbB1 ALA 46 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 3gkbB1 ASP 47 H 0.01 0.33 -0.52 -0.55 8.40 7.67 3gkbB1 ASP 47 HA 0.01 0.14 0.78 -0.75 4.63 4.81 3gkbB1 ASP 47 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 3gkbB1 ASP 47 HB3 0.01 -0.11 0.17 -0.04 2.70 2.73 3gkbB1 ASP 48 H 0.01 0.69 -0.29 -0.55 8.40 8.25 3gkbB1 ASP 48 HA 0.01 0.02 0.81 -0.75 4.63 4.71 3gkbB1 ASP 48 HB2 0.01 0.10 0.06 -0.04 2.71 2.84 3gkbB1 ASP 48 HB3 0.00 0.13 0.25 -0.04 2.70 3.04 3gkbB1 SER 49 H 0.00 0.19 0.13 -0.55 8.46 8.24 3gkbB1 SER 49 HA 0.00 0.21 0.32 -0.75 4.49 4.27 3gkbB1 SER 49 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 3gkbB1 SER 49 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 3gkbB1 SER 50 H 0.00 0.01 -0.36 -0.55 8.46 7.56 3gkbB1 SER 50 HA 0.00 0.14 0.55 -0.75 4.49 4.43 3gkbB1 SER 50 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 3gkbB1 SER 50 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 3gkbB1 VAL 51 H 0.00 0.51 -0.37 -0.55 8.24 7.83 3gkbB1 VAL 51 HA -0.00 0.02 0.75 -0.75 4.13 4.14 3gkbB1 VAL 51 HB -0.01 0.18 0.07 -0.04 2.12 2.32 3gkbB1 VAL 51 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.69 3gkbB1 VAL 51 HG23 -0.01 -0.06 -0.27 -0.04 0.95 0.57 3gkbB1 ARG 52 H 0.00 0.59 0.36 -0.55 8.46 8.87 3gkbB1 ARG 52 HA 0.00 0.17 0.93 -0.75 4.34 4.69 3gkbB1 ARG 52 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 3gkbB1 ARG 52 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 3gkbB1 ARG 52 HG2 0.01 -0.00 -0.08 -0.04 1.67 1.55 3gkbB1 ARG 52 HG3 0.01 -0.04 -0.31 -0.04 1.67 1.29 3gkbB1 ARG 52 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 3gkbB1 ARG 52 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.09 3gkbB1 VAL 53 H -0.00 0.37 0.39 -0.55 8.24 8.44 3gkbB1 VAL 53 HA 0.00 0.26 0.94 -0.75 4.13 4.58 3gkbB1 VAL 53 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 3gkbB1 VAL 53 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 3gkbB1 VAL 53 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 3gkbB1 ILE 54 H -0.02 0.85 0.32 -0.55 8.25 8.85 3gkbB1 ILE 54 HA -0.12 0.24 0.99 -0.75 4.18 4.54 3gkbB1 ILE 54 HB -0.13 0.02 0.07 -0.04 1.89 1.81 3gkbB1 ILE 54 HG12 -0.10 -0.03 -0.08 -0.04 1.49 1.23 3gkbB1 ILE 54 HG13 -0.05 -0.04 -0.49 -0.04 1.21 0.58 3gkbB1 ILE 54 HG23 -0.66 -0.03 -0.21 -0.04 0.93 -0.00 3gkbB1 ILE 54 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 3gkbB1 VAL 55 H -0.14 0.69 0.37 -0.55 8.24 8.61 3gkbB1 VAL 55 HA 0.02 0.32 1.15 -0.75 4.13 4.87 3gkbB1 VAL 55 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 3gkbB1 VAL 55 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.81 3gkbB1 VAL 55 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 3gkbB1 PHE 56 H 0.30 0.69 0.40 -0.55 8.34 9.19 3gkbB1 PHE 56 HA 0.12 0.28 1.04 -0.75 4.62 5.30 3gkbB1 PHE 56 HB2 0.37 -0.06 0.20 -0.04 3.15 3.62 3gkbB1 PHE 56 HB3 0.32 -0.02 0.03 -0.04 3.06 3.36 3gkbB1 PHE 56 HD2 0.20 0.05 -0.07 -0.04 7.28 7.42 3gkbB1 PHE 56 HE2 0.09 0.00 -0.09 -0.04 7.38 7.34 3gkbB1 PHE 56 HZ -0.01 0.05 -0.09 -0.04 7.32 7.23 3gkbB1 SER 57 H 0.16 0.67 0.49 -0.55 8.46 9.23 3gkbB1 SER 57 HA 0.35 0.23 0.81 -0.75 4.49 5.12 3gkbB1 SER 57 HB2 0.12 -0.02 0.16 -0.04 3.95 4.16 3gkbB1 SER 57 HB3 0.13 0.01 -0.15 -0.04 3.93 3.89 3gkbB1 SER 58 H 0.12 0.19 0.24 -0.55 8.46 8.46 3gkbB1 SER 58 HA -0.13 0.17 1.32 -0.75 4.49 5.10 3gkbB1 SER 58 HB2 -0.25 -0.02 0.21 -0.04 3.95 3.84 3gkbB1 SER 58 HB3 0.05 -0.05 0.15 -0.04 3.93 4.04 3gkbB1 ALA 59 H -0.05 0.76 0.30 -0.55 8.40 8.87 3gkbB1 ALA 59 HA 0.00 0.12 0.68 -0.75 4.34 4.39 3gkbB1 ALA 59 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 3gkbB1 ASP 60 H -0.02 0.13 -0.07 -0.55 8.40 7.89 3gkbB1 ASP 60 HA 0.02 0.14 0.50 -0.75 4.63 4.54 3gkbB1 ASP 60 HB2 0.03 -0.08 0.00 -0.04 2.71 2.61 3gkbB1 ASP 60 HB3 0.05 0.44 0.17 -0.04 2.70 3.31 3gkbB1 PRO 61 HA -0.02 0.13 0.28 -0.51 4.44 4.32 3gkbB1 PRO 61 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 3gkbB1 PRO 61 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 3gkbB1 PRO 61 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 3gkbB1 PRO 61 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 3gkbB1 PRO 61 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 3gkbB1 PRO 61 HD3 0.01 0.29 0.26 -0.04 3.65 4.17 3gkbB1 GLU 62 H -0.09 -0.05 -0.33 -0.55 8.60 7.58 3gkbB1 GLU 62 HA -0.26 0.26 0.94 -0.75 4.29 4.48 3gkbB1 GLU 62 HB2 -0.25 0.02 -0.07 -0.04 2.09 1.74 3gkbB1 GLU 62 HB3 -0.63 -0.03 0.00 -0.04 1.99 1.29 3gkbB1 GLU 62 HG2 -1.63 -0.03 -0.16 -0.04 2.34 0.48 3gkbB1 GLU 62 HG3 -0.46 0.05 0.11 -0.04 2.34 1.99 3gkbB1 PHE 63 H -0.05 0.03 -0.08 -0.55 8.34 7.69 3gkbB1 PHE 63 HA 0.02 0.13 0.94 -0.75 4.62 4.96 3gkbB1 PHE 63 HB2 -0.04 -0.05 -0.11 -0.04 3.15 2.91 3gkbB1 PHE 63 HB3 -0.03 0.04 -0.15 -0.04 3.06 2.88 3gkbB1 PHE 63 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.21 3gkbB1 PHE 63 HE2 0.01 0.07 -0.13 -0.04 7.38 7.29 3gkbB1 PHE 63 HZ 0.01 0.08 -0.19 -0.04 7.32 7.18 3gkbB1 PHE 64 H 0.23 0.48 -0.01 -0.55 8.34 8.49 3gkbB1 PHE 64 HA -0.02 0.07 0.68 -0.75 4.62 4.59 3gkbB1 PHE 64 HB2 -0.04 -0.13 -0.06 -0.04 3.15 2.88 3gkbB1 PHE 64 HB3 -0.05 -0.00 -0.06 -0.04 3.06 2.91 3gkbB1 PHE 64 HD2 -0.09 -0.06 -0.05 -0.04 7.28 7.04 3gkbB1 PHE 64 HE2 -0.24 0.05 -0.20 -0.04 7.38 6.95 3gkbB1 PHE 64 HZ -0.07 0.03 -0.16 -0.04 7.32 7.08 3gkbB1 LEU 65 H 0.23 0.25 0.12 -0.55 8.37 8.42 3gkbB1 LEU 65 HA -0.14 0.32 0.64 -0.75 4.35 4.42 3gkbB1 LEU 65 HB2 0.03 -0.10 0.11 -0.04 1.64 1.64 3gkbB1 LEU 65 HB3 -0.09 -0.11 0.01 -0.04 1.64 1.40 3gkbB1 LEU 65 HG -0.82 0.08 -0.35 -0.04 1.64 0.51 3gkbB1 LEU 65 HD13 -0.70 -0.01 -0.07 -0.04 0.93 0.11 3gkbB1 LEU 65 HD23 -0.30 0.01 0.03 -0.04 0.89 0.59 3gkbB1 ALA 66 H -0.15 0.54 -0.01 -0.55 8.40 8.24 3gkbB1 ALA 66 HA -0.04 0.07 0.29 -0.75 4.34 3.90 3gkbB1 ALA 66 HB3 -0.51 0.06 -0.05 -0.04 1.41 0.87 3gkbB1 HIS 67 H -0.20 0.25 0.05 -0.55 8.41 7.97 3gkbB1 HIS 67 HA 0.03 -0.04 0.43 -0.75 4.63 4.30 3gkbB1 HIS 67 HB2 0.02 -0.16 0.13 -0.04 3.26 3.22 3gkbB1 HIS 67 HB3 0.03 0.16 0.17 -0.04 3.20 3.51 3gkbB1 HIS 67 HD2 -0.03 0.16 -0.22 -0.04 6.97 6.83 3gkbB1 HIS 67 HE1 -0.02 -0.07 -0.13 -0.04 7.75 7.48 3gkbB1 VAL 68 H 0.17 -0.01 0.19 -0.55 8.24 8.03 3gkbB1 VAL 68 HA 0.10 0.21 0.74 -0.75 4.13 4.43 3gkbB1 VAL 68 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 3gkbB1 VAL 68 HG13 0.13 0.08 -0.05 -0.04 0.97 1.09 3gkbB1 VAL 68 HG23 0.08 -0.03 0.08 -0.04 0.95 1.05 3gkbB1 ASP 69 H 0.10 0.65 0.21 -0.55 8.40 8.81 3gkbB1 ASP 69 HA 0.08 0.03 0.34 -0.75 4.63 4.33 3gkbB1 ASP 69 HB2 0.04 0.02 -0.06 -0.04 2.71 2.68 3gkbB1 ASP 69 HB3 0.09 -0.03 0.19 -0.04 2.70 2.91 3gkbB1 MET 70 H 0.13 0.18 0.16 -0.55 8.47 8.40 3gkbB1 MET 70 HA 0.08 0.13 0.41 -0.75 4.52 4.38 3gkbB1 MET 70 HB2 0.08 -0.01 0.05 -0.04 2.15 2.23 3gkbB1 MET 70 HB3 0.04 0.09 0.05 -0.04 2.03 2.18 3gkbB1 MET 70 HG2 -0.03 0.03 0.02 -0.04 2.63 2.61 3gkbB1 MET 70 HG3 0.06 0.04 0.01 -0.04 2.56 2.62 3gkbB1 MET 70 HE3 -0.02 0.02 0.00 -0.04 2.10 2.06 3gkbB1 ARG 71 H 0.07 0.01 -0.33 -0.55 8.46 7.66 3gkbB1 ARG 71 HA 0.05 0.26 0.79 -0.75 4.34 4.69 3gkbB1 ARG 71 HB2 0.04 -0.03 -0.01 -0.04 1.90 1.86 3gkbB1 ARG 71 HB3 0.04 0.02 0.13 -0.04 1.80 1.96 3gkbB1 ARG 71 HG2 0.04 0.10 -0.10 -0.04 1.67 1.66 3gkbB1 ARG 71 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.57 3gkbB1 ARG 71 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 3gkbB1 ARG 71 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 3gkbB1 ILE 72 H 0.09 0.51 -0.38 -0.55 8.25 7.93 3gkbB1 ILE 72 HA 0.08 0.00 0.27 -0.75 4.18 3.78 3gkbB1 ILE 72 HB 0.14 0.04 0.14 -0.04 1.89 2.18 3gkbB1 ILE 72 HG12 0.14 0.05 0.01 -0.04 1.49 1.65 3gkbB1 ILE 72 HG13 0.10 -0.12 0.12 -0.04 1.21 1.26 3gkbB1 ILE 72 HG23 0.23 0.03 -0.11 -0.04 0.93 1.04 3gkbB1 ILE 72 HD13 0.23 -0.00 -0.04 -0.04 0.88 1.03 3gkbB1 GLY 73 H 0.07 0.18 -0.48 -0.55 8.43 7.65 3gkbB1 GLY 73 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 3gkbB1 GLY 73 HA3 0.03 0.09 0.20 -0.51 4.01 3.82 3gkbB1 GLU 74 H 0.04 0.43 -0.37 -0.55 8.60 8.16 3gkbB1 GLU 74 HA 0.02 0.13 0.58 -0.75 4.29 4.27 3gkbB1 GLU 74 HB2 0.03 0.11 0.10 -0.04 2.09 2.29 3gkbB1 GLU 74 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 3gkbB1 GLU 74 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 3gkbB1 GLU 74 HG3 0.04 -0.09 0.01 -0.04 2.34 2.26 3gkbB1 LYS 75 H 0.03 0.24 -0.32 -0.55 8.42 7.81 3gkbB1 LYS 75 HA 0.02 0.21 0.86 -0.75 4.32 4.65 3gkbB1 LYS 75 HB2 0.03 -0.01 0.18 -0.04 1.87 2.03 3gkbB1 LYS 75 HB3 0.02 -0.12 0.14 -0.04 1.79 1.79 3gkbB1 LYS 75 HG2 0.02 0.13 -0.04 -0.04 1.46 1.53 3gkbB1 LYS 75 HG3 0.02 0.00 -0.20 -0.04 1.46 1.24 3gkbB1 LYS 75 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 3gkbB1 LYS 75 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3gkbB1 LYS 75 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3gkbB1 LYS 75 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3gkbB1 MET 76 H 0.01 0.32 -0.09 -0.55 8.47 8.17 3gkbB1 MET 76 HA 0.01 0.09 0.28 -0.75 4.52 4.15 3gkbB1 MET 76 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 3gkbB1 MET 76 HB3 -0.00 0.01 0.05 -0.04 2.03 2.04 3gkbB1 MET 76 HG2 0.00 0.18 0.01 -0.04 2.63 2.78 3gkbB1 MET 76 HG3 -0.01 0.05 0.03 -0.04 2.56 2.59 3gkbB1 MET 76 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 3gkbB1 ASP 77 H 0.01 0.12 -0.21 -0.55 8.40 7.77 3gkbB1 ASP 77 HA 0.00 0.11 0.44 -0.75 4.63 4.43 3gkbB1 ASP 77 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 3gkbB1 ASP 77 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 3gkbB1 ALA 78 H 0.01 0.22 -0.16 -0.55 8.40 7.93 3gkbB1 ALA 78 HA 0.00 0.10 0.47 -0.75 4.34 4.16 3gkbB1 ALA 78 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 3gkbB1 LEU 79 H 0.01 0.27 -0.20 -0.55 8.37 7.90 3gkbB1 LEU 79 HA -0.04 0.01 0.48 -0.75 4.35 4.05 3gkbB1 LEU 79 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 3gkbB1 LEU 79 HB3 0.00 0.10 0.11 -0.04 1.64 1.81 3gkbB1 LEU 79 HG -0.07 -0.02 -0.03 -0.04 1.64 1.47 3gkbB1 LEU 79 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 3gkbB1 LEU 79 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 3gkbB1 GLN 80 H -0.01 1.01 0.11 -0.55 8.47 9.04 3gkbB1 GLN 80 HA -0.02 -0.01 0.43 -0.75 4.36 4.01 3gkbB1 GLU 81 H -0.01 0.40 -0.33 -0.55 8.60 8.12 3gkbB1 GLU 81 HA -0.01 0.07 0.44 -0.75 4.29 4.03 3gkbB1 LEU 82 H -0.03 0.35 -0.09 -0.55 8.37 8.06 3gkbB1 LEU 82 HA -0.03 0.08 0.51 -0.75 4.35 4.15 3gkbB1 LEU 82 HB2 -0.08 0.07 0.19 -0.04 1.64 1.79 3gkbB1 LEU 82 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.47 3gkbB1 LEU 82 HG -0.02 0.07 0.08 -0.04 1.64 1.73 3gkbB1 LEU 82 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 3gkbB1 LEU 82 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.76 3gkbB1 ALA 83 H -0.06 0.57 -0.11 -0.55 8.40 8.27 3gkbB1 ALA 83 HA -0.07 -0.06 0.32 -0.75 4.34 3.78 3gkbB1 ALA 83 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 3gkbB1 ALA 84 H -0.02 0.26 -0.54 -0.55 8.40 7.55 3gkbB1 ALA 84 HA -0.01 0.04 0.47 -0.75 4.34 4.09 3gkbB1 ALA 84 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3gkbB1 SER 85 H -0.02 0.28 -0.22 -0.55 8.46 7.95 3gkbB1 SER 85 HA -0.01 0.13 0.73 -0.75 4.49 4.59 3gkbB1 SER 85 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 3gkbB1 SER 85 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 3gkbB1 ALA 86 H -0.03 0.14 -0.39 -0.55 8.40 7.58 3gkbB1 ALA 86 HA -0.03 0.02 0.45 -0.75 4.34 4.03 3gkbB1 ALA 86 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 3gkbB1 PRO 87 HA -0.02 0.06 0.37 -0.51 4.44 4.34 3gkbB1 PRO 87 HB2 -0.03 0.08 -0.10 -0.04 2.28 2.18 3gkbB1 PRO 87 HB3 -0.05 0.02 0.07 -0.04 2.02 2.03 3gkbB1 PRO 87 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.91 3gkbB1 PRO 87 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 3gkbB1 PRO 87 HD2 -0.02 0.01 0.03 -0.04 3.68 3.66 3gkbB1 PRO 87 HD3 -0.02 0.12 0.17 -0.04 3.65 3.88 3gkbB1 ALA 88 H -0.02 0.09 0.12 -0.55 8.40 8.04 3gkbB1 ALA 88 HA -0.01 0.05 0.46 -0.75 4.34 4.09 3gkbB1 ALA 88 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3gkbB1 ASP 89 H 0.00 0.14 0.14 -0.55 8.40 8.13 3gkbB1 ASP 89 HA 0.01 -0.02 0.26 -0.75 4.63 4.12 3gkbB1 ASP 89 HB2 -0.00 0.22 -0.11 -0.04 2.71 2.78 3gkbB1 ASP 89 HB3 0.01 -0.06 0.13 -0.04 2.70 2.74 3gkbB1 VAL 90 H -0.01 0.46 -0.38 -0.55 8.24 7.76 3gkbB1 VAL 90 HA -0.01 -0.01 0.69 -0.75 4.13 4.05 3gkbB1 VAL 90 HB -0.01 0.17 -0.18 -0.04 2.12 2.06 3gkbB1 VAL 90 HG13 -0.01 -0.00 -0.31 -0.04 0.97 0.60 3gkbB1 VAL 90 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 3gkbB1 ASN 91 H -0.04 0.05 0.05 -0.55 8.53 8.05 3gkbB1 ASN 91 HA -0.01 0.28 0.67 -0.75 4.76 4.95 3gkbB1 ASN 91 HB2 0.05 -0.02 0.18 -0.04 2.88 3.06 3gkbB1 ASN 91 HB3 0.03 0.09 0.10 -0.04 2.79 2.96 3gkbB1 ASN 91 HD21 -0.67 0.35 0.19 -0.04 7.03 6.85 3gkbB1 ASN 91 HD22 -0.16 0.05 0.10 -0.04 7.74 7.69 3gkbB1 VAL 92 H -0.10 0.17 0.15 -0.55 8.24 7.91 3gkbB1 VAL 92 HA -0.15 0.22 0.21 -0.75 4.13 3.65 3gkbB1 VAL 92 HB -0.18 0.07 0.12 -0.04 2.12 2.09 3gkbB1 VAL 92 HG13 -0.86 -0.02 -0.04 -0.04 0.97 0.01 3gkbB1 VAL 92 HG23 -0.24 0.04 -0.15 -0.04 0.95 0.56 3gkbB1 PHE 93 H -0.21 0.06 -0.20 -0.55 8.34 7.44 3gkbB1 PHE 93 HA -0.03 0.15 0.64 -0.75 4.62 4.62 3gkbB1 PHE 93 HB2 -0.34 0.12 -0.04 -0.04 3.15 2.85 3gkbB1 PHE 93 HB3 -0.13 -0.09 -0.07 -0.04 3.06 2.73 3gkbB1 PHE 93 HD2 -0.11 0.02 -0.02 -0.04 7.28 7.14 3gkbB1 PHE 93 HE2 0.23 0.03 -0.05 -0.04 7.38 7.55 3gkbB1 PHE 93 HZ 0.12 0.03 -0.08 -0.04 7.32 7.35 3gkbB1 GLN 94 H -0.06 0.09 -0.08 -0.55 8.47 7.87 3gkbB1 GLN 94 HA -0.02 0.12 0.38 -0.75 4.36 4.09 3gkbB1 GLN 94 HB2 -0.06 0.08 0.04 -0.04 2.15 2.17 3gkbB1 GLN 94 HB3 -0.03 0.07 -0.05 -0.04 2.02 1.97 3gkbB1 GLN 94 HG2 -0.17 -0.17 -0.28 -0.04 2.40 1.75 3gkbB1 GLN 94 HG3 -0.19 0.19 0.13 -0.04 2.39 2.47 3gkbB1 GLN 94 HE21 -0.08 0.37 0.12 -0.04 6.97 7.34 3gkbB1 GLN 94 HE22 -0.18 -0.22 -0.09 -0.04 7.69 7.16 3gkbB1 ALA 95 H -0.04 0.31 -0.59 -0.55 8.40 7.53 3gkbB1 ALA 95 HA 0.00 0.05 0.17 -0.75 4.34 3.80 3gkbB1 ALA 95 HB3 -0.04 0.08 -0.03 -0.04 1.41 1.38 3gkbB1 VAL 96 H 0.02 0.28 -0.39 -0.55 8.24 7.60 3gkbB1 VAL 96 HA -0.00 0.09 0.38 -0.75 4.13 3.85 3gkbB1 VAL 96 HB 0.08 -0.00 0.14 -0.04 2.12 2.30 3gkbB1 VAL 96 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 3gkbB1 VAL 96 HG23 0.08 0.00 0.06 -0.04 0.95 1.04 3gkbB1 GLY 97 H 0.06 0.17 -0.02 -0.55 8.43 8.09 3gkbB1 GLY 97 HA2 -0.10 0.05 0.37 -0.51 4.01 3.82 3gkbB1 GLY 97 HA3 0.19 0.05 0.27 -0.51 4.01 4.00 3gkbB1 GLU 98 H 0.08 0.55 -0.25 -0.55 8.60 8.43 3gkbB1 GLU 98 HA 0.13 0.05 0.36 -0.75 4.29 4.08 3gkbB1 GLU 98 HB2 0.07 0.03 -0.05 -0.04 2.09 2.10 3gkbB1 GLU 98 HB3 0.14 0.02 -0.06 -0.04 1.99 2.04 3gkbB1 GLU 98 HG2 0.12 0.04 -0.06 -0.04 2.34 2.39 3gkbB1 GLU 98 HG3 0.08 -0.05 -0.13 -0.04 2.34 2.20 3gkbB1 LEU 99 H 0.02 0.46 -0.25 -0.55 8.37 8.05 3gkbB1 LEU 99 HA 0.05 0.04 0.42 -0.75 4.35 4.11 3gkbB1 LEU 99 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 3gkbB1 LEU 99 HB3 -0.02 0.05 0.15 -0.04 1.64 1.77 3gkbB1 LEU 99 HG 0.02 -0.00 -0.17 -0.04 1.64 1.44 3gkbB1 LEU 99 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3gkbB1 LEU 99 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 3gkbB1 ILE 100 H -0.10 0.39 -0.15 -0.55 8.25 7.85 3gkbB1 ILE 100 HA -0.05 -0.02 0.32 -0.75 4.18 3.67 3gkbB1 ILE 100 HB -0.27 0.08 0.08 -0.04 1.89 1.73 3gkbB1 ILE 100 HG12 -0.44 -0.05 -0.05 -0.04 1.49 0.92 3gkbB1 ILE 100 HG13 -0.31 0.04 0.01 -0.04 1.21 0.90 3gkbB1 ILE 100 HG23 -0.22 0.04 -0.32 -0.04 0.93 0.39 3gkbB1 ILE 100 HD13 -1.30 -0.04 -0.11 -0.04 0.88 -0.61 3gkbB1 ARG 101 H -0.12 0.54 -0.12 -0.55 8.46 8.21 3gkbB1 ARG 101 HA -0.21 0.19 0.37 -0.75 4.34 3.94 3gkbB1 ARG 101 HB2 -0.23 -0.01 0.10 -0.04 1.90 1.71 3gkbB1 ARG 101 HB3 -0.45 -0.07 -0.01 -0.04 1.80 1.23 3gkbB1 ARG 101 HG2 -0.35 0.31 0.13 -0.04 1.67 1.71 3gkbB1 ARG 101 HG3 -0.31 -0.04 -0.03 -0.04 1.67 1.25 3gkbB1 ARG 101 HD2 -0.25 0.03 0.02 -0.04 3.22 2.98 3gkbB1 ARG 101 HD3 -0.50 -0.09 -0.04 -0.04 3.22 2.54 3gkbB1 HIS 102 H 0.02 0.32 -0.42 -0.55 8.41 7.78 3gkbB1 HIS 102 HA -0.02 0.14 0.77 -0.75 4.63 4.78 3gkbB1 HIS 102 HB2 -0.01 0.07 0.08 -0.04 3.26 3.36 3gkbB1 HIS 102 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.20 3gkbB1 HIS 102 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.92 3gkbB1 HIS 102 HE1 0.01 -0.14 -0.05 -0.04 7.75 7.53 3gkbB1 GLN 103 H 0.00 0.35 -0.30 -0.55 8.47 7.98 3gkbB1 GLN 103 HA 0.04 -0.02 0.36 -0.75 4.36 3.98 3gkbB1 GLN 103 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 3gkbB1 GLN 103 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 3gkbB1 GLN 103 HG2 0.06 -0.11 -0.09 -0.04 2.40 2.22 3gkbB1 GLN 103 HG3 0.03 -0.11 -0.08 -0.04 2.39 2.18 3gkbB1 GLN 103 HE21 0.02 0.29 0.08 -0.04 6.97 7.32 3gkbB1 GLN 103 HE22 0.02 -0.07 -0.11 -0.04 7.69 7.49 3gkbB1 PRO 104 HA 0.02 0.11 0.54 -0.51 4.44 4.60 3gkbB1 PRO 104 HB2 0.01 0.01 -0.03 -0.04 2.28 2.24 3gkbB1 PRO 104 HB3 0.02 -0.02 0.11 -0.04 2.02 2.08 3gkbB1 PRO 104 HG2 0.02 0.01 0.17 -0.04 2.03 2.19 3gkbB1 PRO 104 HG3 0.02 0.04 0.15 -0.04 2.03 2.20 3gkbB1 PRO 104 HD2 0.03 0.00 0.24 -0.04 3.68 3.90 3gkbB1 PRO 104 HD3 0.03 0.20 0.21 -0.04 3.65 4.06 3gkbB1 GLN 105 H 0.01 0.01 -0.13 -0.55 8.47 7.82 3gkbB1 GLN 105 HA 0.01 0.11 0.43 -0.75 4.36 4.15 3gkbB1 GLN 105 HB2 0.00 -0.09 -0.23 -0.04 2.15 1.79 3gkbB1 GLN 105 HB3 -0.00 -0.00 -0.43 -0.04 2.02 1.55 3gkbB1 GLN 105 HG2 -0.01 -0.15 -0.51 -0.04 2.40 1.69 3gkbB1 GLN 105 HG3 0.00 0.14 -0.24 -0.04 2.39 2.25 3gkbB1 GLN 105 HE21 0.00 0.30 -0.05 -0.04 6.97 7.18 3gkbB1 GLN 105 HE22 0.00 0.32 0.03 -0.04 7.69 8.00 3gkbB1 VAL 106 H 0.01 0.44 0.30 -0.55 8.24 8.44 3gkbB1 VAL 106 HA 0.02 0.13 0.60 -0.75 4.13 4.13 3gkbB1 VAL 106 HB 0.02 -0.06 0.21 -0.04 2.12 2.25 3gkbB1 VAL 106 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 3gkbB1 VAL 106 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 3gkbB1 THR 107 H 0.03 0.19 0.25 -0.55 8.28 8.21 3gkbB1 THR 107 HA 0.08 0.22 1.00 -0.75 4.39 4.93 3gkbB1 THR 107 HB 0.31 -0.06 0.04 -0.04 4.32 4.58 3gkbB1 THR 107 HG23 0.11 0.08 -0.09 -0.04 1.22 1.27 3gkbB1 ILE 108 H 0.14 0.67 0.41 -0.55 8.25 8.92 3gkbB1 ILE 108 HA 0.11 0.32 1.05 -0.75 4.18 4.90 3gkbB1 ILE 108 HB 0.13 -0.03 0.12 -0.04 1.89 2.08 3gkbB1 ILE 108 HG12 0.18 0.04 -0.16 -0.04 1.49 1.50 3gkbB1 ILE 108 HG13 0.10 -0.02 -0.50 -0.04 1.21 0.74 3gkbB1 ILE 108 HG23 0.30 -0.03 -0.21 -0.04 0.93 0.95 3gkbB1 ILE 108 HD13 0.12 -0.01 -0.16 -0.04 0.88 0.78 3gkbB1 VAL 109 H 0.06 0.73 0.44 -0.55 8.24 8.93 3gkbB1 VAL 109 HA 0.31 0.15 1.07 -0.75 4.13 4.91 3gkbB1 VAL 109 HB -0.06 0.05 0.22 -0.04 2.12 2.28 3gkbB1 VAL 109 HG13 -0.36 -0.04 -0.23 -0.04 0.97 0.30 3gkbB1 VAL 109 HG23 0.18 -0.00 -0.09 -0.04 0.95 0.99 3gkbB1 LYS 110 H 0.22 0.74 0.30 -0.55 8.42 9.13 3gkbB1 LYS 110 HA 0.12 0.21 0.93 -0.75 4.32 4.82 3gkbB1 LYS 110 HB2 0.15 0.01 0.02 -0.04 1.87 2.00 3gkbB1 LYS 110 HB3 0.16 0.05 0.23 -0.04 1.79 2.18 3gkbB1 LYS 110 HG2 0.09 -0.09 -0.24 -0.04 1.46 1.18 3gkbB1 LYS 110 HG3 0.09 0.02 -0.11 -0.04 1.46 1.41 3gkbB1 LYS 110 HD2 0.06 -0.10 -0.20 -0.04 1.69 1.42 3gkbB1 LYS 110 HD3 0.09 0.04 -0.07 -0.04 1.68 1.69 3gkbB1 LYS 110 HE2 0.10 0.05 -0.06 -0.04 2.99 3.04 3gkbB1 LYS 110 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 3gkbB1 LEU 111 H -0.03 0.81 0.25 -0.55 8.37 8.85 3gkbB1 LEU 111 HA -0.15 0.06 0.72 -0.75 4.35 4.23 3gkbB1 LEU 111 HB2 -0.40 0.03 -0.13 -0.04 1.64 1.10 3gkbB1 LEU 111 HB3 -0.18 -0.00 0.04 -0.04 1.64 1.45 3gkbB1 LEU 111 HG -0.15 -0.00 -0.29 -0.04 1.64 1.16 3gkbB1 LEU 111 HD13 -0.35 -0.01 -0.14 -0.04 0.93 0.38 3gkbB1 LEU 111 HD23 -0.27 0.02 -0.17 -0.04 0.89 0.43 3gkbB1 ALA 112 H 0.06 0.16 0.16 -0.55 8.40 8.24 3gkbB1 ALA 112 HA -0.01 0.00 0.92 -0.75 4.34 4.49 3gkbB1 ALA 112 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 3gkbB1 GLY 113 H 0.03 -0.06 -0.06 -0.55 8.43 7.79 3gkbB1 GLY 113 HA2 -0.07 0.35 0.64 -0.51 4.01 4.42 3gkbB1 GLY 113 HA3 -0.06 0.07 0.01 -0.51 4.01 3.52 3gkbB1 LYS 114 H -0.10 0.69 0.40 -0.55 8.42 8.85 3gkbB1 LYS 114 HA 0.00 0.23 0.83 -0.75 4.32 4.63 3gkbB1 LYS 114 HB2 0.14 -0.02 0.13 -0.04 1.87 2.08 3gkbB1 LYS 114 HB3 0.16 -0.03 -0.06 -0.04 1.79 1.82 3gkbB1 LYS 114 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 3gkbB1 LYS 114 HG3 -0.08 0.06 0.02 -0.04 1.46 1.42 3gkbB1 LYS 114 HD2 -0.20 -0.03 0.01 -0.04 1.69 1.44 3gkbB1 LYS 114 HD3 0.15 0.01 0.02 -0.04 1.68 1.82 3gkbB1 LYS 114 HE2 0.01 0.12 0.13 -0.04 2.99 3.21 3gkbB1 LYS 114 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 3gkbB1 ALA 115 H 0.01 0.72 0.34 -0.55 8.40 8.92 3gkbB1 ALA 115 HA 0.14 0.32 0.85 -0.75 4.34 4.89 3gkbB1 ALA 115 HB3 0.01 -0.02 -0.12 -0.04 1.41 1.24 3gkbB1 ARG 116 H 0.12 0.50 0.19 -0.55 8.46 8.72 3gkbB1 ARG 116 HA 0.12 0.35 1.15 -0.75 4.34 5.20 3gkbB1 ARG 116 HB2 0.18 0.35 0.20 -0.04 1.90 2.59 3gkbB1 ARG 116 HB3 0.13 -0.20 0.15 -0.04 1.80 1.84 3gkbB1 ARG 116 HG2 0.12 -0.01 -0.06 -0.04 1.67 1.68 3gkbB1 ARG 116 HG3 0.14 -0.03 -0.35 -0.04 1.67 1.39 3gkbB1 ARG 116 HD2 0.15 0.05 -0.02 -0.04 3.22 3.36 3gkbB1 ARG 116 HD3 0.11 -0.06 -0.06 -0.04 3.22 3.17 3gkbB1 GLY 117 H 0.14 0.41 0.46 -0.55 8.43 8.89 3gkbB1 GLY 117 HA2 0.10 -0.01 0.48 -0.51 4.01 4.07 3gkbB1 GLY 117 HA3 0.11 0.02 0.53 -0.51 4.01 4.16 3gkbB1 GLY 118 H 0.09 0.08 0.30 -0.55 8.43 8.36 3gkbB1 GLY 118 HA2 0.10 0.03 0.41 -0.51 4.01 4.04 3gkbB1 GLY 118 HA3 0.10 0.07 0.36 -0.51 4.01 4.03 3gkbB1 GLY 119 H 0.12 0.43 -0.19 -0.55 8.43 8.24 3gkbB1 GLY 119 HA2 0.12 0.08 0.47 -0.51 4.01 4.16 3gkbB1 GLY 119 HA3 0.10 0.23 0.20 -0.51 4.01 4.04 3gkbB1 ALA 120 H 0.12 0.20 -0.74 -0.55 8.40 7.44 3gkbB1 ALA 120 HA -0.04 0.12 0.32 -0.75 4.34 3.98 3gkbB1 ALA 120 HB3 0.15 0.04 -0.10 -0.04 1.41 1.45 3gkbB1 GLU 121 H 0.18 0.32 -0.26 -0.55 8.60 8.29 3gkbB1 GLU 121 HA 0.32 0.07 0.37 -0.75 4.29 4.30 3gkbB1 GLU 121 HB2 0.16 0.11 0.07 -0.04 2.09 2.39 3gkbB1 GLU 121 HB3 0.20 0.13 -0.11 -0.04 1.99 2.18 3gkbB1 GLU 121 HG2 0.06 -0.07 -0.10 -0.04 2.34 2.19 3gkbB1 GLU 121 HG3 0.12 0.16 -0.10 -0.04 2.34 2.48 3gkbB1 PHE 122 H 0.29 0.34 -0.33 -0.55 8.34 8.09 3gkbB1 PHE 122 HA -0.01 0.04 0.30 -0.75 4.62 4.20 3gkbB1 PHE 122 HB2 0.05 0.00 0.10 -0.04 3.15 3.26 3gkbB1 PHE 122 HB3 0.11 0.15 0.13 -0.04 3.06 3.40 3gkbB1 PHE 122 HD2 -0.03 -0.01 -0.27 -0.04 7.28 6.93 3gkbB1 PHE 122 HE2 -0.47 -0.01 -0.10 -0.04 7.38 6.76 3gkbB1 PHE 122 HZ -0.55 0.02 -0.08 -0.04 7.32 6.67 3gkbB1 VAL 123 H 0.16 0.38 -0.24 -0.55 8.24 8.00 3gkbB1 VAL 123 HA -0.02 -0.00 0.21 -0.75 4.13 3.56 3gkbB1 VAL 123 HB -0.19 0.08 0.06 -0.04 2.12 2.02 3gkbB1 VAL 123 HG13 -0.31 0.01 -0.21 -0.04 0.97 0.42 3gkbB1 VAL 123 HG23 -0.43 0.03 -0.04 -0.04 0.95 0.47 3gkbB1 ALA 124 H 0.09 0.31 -0.35 -0.55 8.40 7.90 3gkbB1 ALA 124 HA 0.02 0.18 0.28 -0.75 4.34 4.08 3gkbB1 ALA 124 HB3 0.36 -0.04 0.00 -0.04 1.41 1.69 3gkbB1 ALA 125 H -0.11 0.23 -0.48 -0.55 8.40 7.50 3gkbB1 ALA 125 HA -0.60 0.02 0.32 -0.75 4.34 3.32 3gkbB1 ALA 125 HB3 -0.31 -0.01 0.07 -0.04 1.41 1.12 3gkbB1 ALA 126 H -0.15 0.20 -0.29 -0.55 8.40 7.61 3gkbB1 ALA 126 HA -0.10 0.03 0.30 -0.75 4.34 3.82 3gkbB1 ALA 126 HB3 -0.02 -0.01 -0.12 -0.04 1.41 1.22 3gkbB1 ASP 127 H -0.02 0.05 0.24 -0.55 8.40 8.12 3gkbB1 ASP 127 HA -0.06 0.11 0.44 -0.75 4.63 4.37 3gkbB1 ASP 127 HB2 0.01 0.08 0.28 -0.04 2.71 3.04 3gkbB1 ASP 127 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.71 3gkbB1 MET 128 H -0.03 0.39 0.07 -0.55 8.47 8.36 3gkbB1 MET 128 HA -0.18 0.19 0.64 -0.75 4.52 4.42 3gkbB1 MET 128 HB2 -0.44 -0.10 0.04 -0.04 2.15 1.61 3gkbB1 MET 128 HB3 -0.08 0.16 -0.04 -0.04 2.03 2.03 3gkbB1 MET 128 HG2 0.04 0.09 -0.05 -0.04 2.63 2.68 3gkbB1 MET 128 HG3 0.12 -0.12 -0.08 -0.04 2.56 2.44 3gkbB1 MET 128 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 3gkbB1 ALA 129 H -0.43 0.19 0.21 -0.55 8.40 7.83 3gkbB1 ALA 129 HA -0.20 0.21 1.02 -0.75 4.34 4.62 3gkbB1 ALA 129 HB3 -0.20 0.03 0.00 -0.04 1.41 1.21 3gkbB1 PHE 130 H -0.03 0.72 0.36 -0.55 8.34 8.84 3gkbB1 PHE 130 HA -0.06 0.25 0.94 -0.75 4.62 4.99 3gkbB1 PHE 130 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 3gkbB1 PHE 130 HB3 -0.09 -0.03 -0.03 -0.04 3.06 2.87 3gkbB1 PHE 130 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 3gkbB1 PHE 130 HE2 0.10 0.04 -0.13 -0.04 7.38 7.35 3gkbB1 PHE 130 HZ 0.11 0.06 -0.09 -0.04 7.32 7.35 3gkbB1 ALA 131 H 0.02 0.56 0.37 -0.55 8.40 8.80 3gkbB1 ALA 131 HA -0.04 0.32 1.12 -0.75 4.34 4.99 3gkbB1 ALA 131 HB3 -0.10 -0.00 -0.08 -0.04 1.41 1.19 3gkbB1 ALA 132 H -0.04 0.66 0.38 -0.55 8.40 8.85 3gkbB1 ALA 132 HA -0.03 0.21 0.59 -0.75 4.34 4.36 3gkbB1 ALA 132 HB3 -0.02 0.01 0.26 -0.04 1.41 1.61 3gkbB1 ALA 133 H -0.03 0.69 0.32 -0.55 8.40 8.83 3gkbB1 ALA 133 HA -0.03 -0.02 0.25 -0.75 4.34 3.79 3gkbB1 ALA 133 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.31 3gkbB1 GLU 134 H -0.03 -0.07 -0.09 -0.55 8.60 7.86 3gkbB1 GLU 134 HA -0.02 0.14 0.33 -0.75 4.29 3.99 3gkbB1 GLU 134 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.06 3gkbB1 GLU 134 HB3 -0.02 0.10 0.05 -0.04 1.99 2.08 3gkbB1 GLU 134 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 3gkbB1 GLU 134 HG3 -0.02 0.06 0.01 -0.04 2.34 2.36 3gkbB1 THR 135 H -0.03 0.01 -0.12 -0.55 8.28 7.59 3gkbB1 THR 135 HA -0.04 0.20 0.93 -0.75 4.39 4.73 3gkbB1 THR 135 HB -0.05 0.07 0.12 -0.04 4.32 4.42 3gkbB1 THR 135 HG23 -0.03 -0.05 -0.09 -0.04 1.22 1.01 3gkbB1 ALA 136 H -0.04 0.30 0.14 -0.55 8.40 8.25 3gkbB1 ALA 136 HA -0.06 0.16 0.06 -0.75 4.34 3.74 3gkbB1 ALA 136 HB3 -0.08 -0.05 -0.04 -0.04 1.41 1.20 3gkbB1 GLY 137 H -0.07 0.54 0.16 -0.55 8.43 8.52 3gkbB1 GLY 137 HA2 -0.05 0.26 0.61 -0.51 4.01 4.32 3gkbB1 GLY 137 HA3 -0.02 0.00 0.24 -0.51 4.01 3.72 3gkbB1 LEU 138 H -0.04 0.63 0.24 -0.55 8.37 8.65 3gkbB1 LEU 138 HA -0.19 0.32 1.05 -0.75 4.35 4.78 3gkbB1 LEU 138 HB2 -0.68 -0.00 0.04 -0.04 1.64 0.95 3gkbB1 LEU 138 HB3 -1.53 -0.02 -0.07 -0.04 1.64 -0.02 3gkbB1 LEU 138 HG -0.44 -0.01 -0.34 -0.04 1.64 0.82 3gkbB1 LEU 138 HD13 -1.10 0.01 -0.21 -0.04 0.93 -0.42 3gkbB1 LEU 138 HD23 -0.50 0.02 0.01 -0.04 0.89 0.38 3gkbB1 GLY 139 H 0.06 0.50 0.40 -0.55 8.43 8.84 3gkbB1 GLY 139 HA2 0.45 0.26 0.69 -0.51 4.01 4.90 3gkbB1 GLY 139 HA3 0.22 0.08 0.24 -0.51 4.01 4.04 3gkbB1 GLN 140 H 0.29 0.41 0.03 -0.55 8.47 8.66 3gkbB1 GLN 140 HA 0.17 -0.10 0.97 -0.75 4.36 4.64 3gkbB1 GLN 140 HB2 0.09 0.23 0.12 -0.04 2.15 2.55 3gkbB1 GLN 140 HB3 0.08 -0.12 0.09 -0.04 2.02 2.03 3gkbB1 GLN 140 HG2 0.27 0.07 -0.16 -0.04 2.40 2.53 3gkbB1 GLN 140 HG3 0.00 0.06 -0.10 -0.04 2.39 2.31 3gkbB1 GLN 140 HE21 0.12 -0.01 -0.03 -0.04 6.97 7.01 3gkbB1 GLN 140 HE22 0.10 -0.08 0.10 -0.04 7.69 7.77 3gkbB1 ILE 141 H 0.10 -0.01 0.11 -0.55 8.25 7.90 3gkbB1 ILE 141 HA 0.06 0.31 0.41 -0.75 4.18 4.20 3gkbB1 ILE 141 HB 0.07 0.02 0.01 -0.04 1.89 1.94 3gkbB1 ILE 141 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 3gkbB1 ILE 141 HG13 -0.02 -0.01 0.00 -0.04 1.21 1.15 3gkbB1 ILE 141 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 3gkbB1 ILE 141 HD13 0.03 0.06 -0.14 -0.04 0.88 0.80 3gkbB1 GLU 142 H 0.05 -0.04 -0.38 -0.55 8.60 7.68 3gkbB1 GLU 142 HA 0.01 0.04 0.12 -0.75 4.29 3.70 3gkbB1 GLU 142 HB2 0.04 0.04 -0.18 -0.04 2.09 1.95 3gkbB1 GLU 142 HB3 0.06 0.08 -0.61 -0.04 1.99 1.48 3gkbB1 GLU 142 HG2 0.08 0.08 -0.27 -0.04 2.34 2.18 3gkbB1 GLU 142 HG3 0.05 0.02 -0.07 -0.04 2.34 2.30 3gkbB1 ALA 143 H 0.02 0.19 -0.18 -0.55 8.40 7.88 3gkbB1 ALA 143 HA -0.01 0.38 0.41 -0.75 4.34 4.36 3gkbB1 ALA 143 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 3gkbB1 LEU 144 H 0.01 0.28 -0.30 -0.55 8.37 7.81 3gkbB1 LEU 144 HA -0.01 0.13 0.52 -0.75 4.35 4.24 3gkbB1 LEU 144 HB2 -0.00 0.07 0.08 -0.04 1.64 1.74 3gkbB1 LEU 144 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 3gkbB1 LEU 144 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 3gkbB1 LEU 144 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3gkbB1 LEU 144 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 3gkbB1 MET 145 H -0.03 0.44 -0.29 -0.55 8.47 8.05 3gkbB1 MET 145 HA -0.04 0.15 0.67 -0.75 4.52 4.55 3gkbB1 MET 145 HB2 -0.04 -0.00 0.05 -0.04 2.15 2.12 3gkbB1 MET 145 HB3 -0.04 -0.03 0.11 -0.04 2.03 2.02 3gkbB1 MET 145 HG2 -0.06 0.08 -0.13 -0.04 2.63 2.48 3gkbB1 MET 145 HG3 -0.06 0.04 -0.20 -0.04 2.56 2.30 3gkbB1 MET 145 HE3 -0.34 -0.00 -0.10 -0.04 2.10 1.62 3gkbB1 GLY 146 H -0.05 0.39 -0.36 -0.55 8.43 7.87 3gkbB1 GLY 146 HA2 -0.07 0.10 0.27 -0.51 4.01 3.80 3gkbB1 GLY 146 HA3 -0.10 -0.03 0.35 -0.51 4.01 3.73 3gkbB1 ILE 147 H -0.08 0.30 -0.20 -0.55 8.25 7.72 3gkbB1 ILE 147 HA -0.21 0.18 0.66 -0.75 4.18 4.06 3gkbB1 ILE 147 HB -0.17 -0.08 0.11 -0.04 1.89 1.71 3gkbB1 ILE 147 HG12 -0.06 0.08 -0.18 -0.04 1.49 1.29 3gkbB1 ILE 147 HG13 0.04 -0.12 -0.24 -0.04 1.21 0.84 3gkbB1 ILE 147 HG23 -0.74 0.04 -0.31 -0.04 0.93 -0.11 3gkbB1 ILE 147 HD13 0.22 -0.03 -0.05 -0.04 0.88 0.98 3gkbB1 ILE 148 H 0.15 0.20 0.08 -0.55 8.25 8.14 3gkbB1 ILE 148 HA 0.05 0.16 0.39 -0.75 4.18 4.02 3gkbB1 ILE 148 HB 0.05 -0.01 0.10 -0.04 1.89 1.99 3gkbB1 ILE 148 HG12 0.12 0.07 -0.19 -0.04 1.49 1.45 3gkbB1 ILE 148 HG13 0.27 -0.09 -0.22 -0.04 1.21 1.14 3gkbB1 ILE 148 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 3gkbB1 ILE 148 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 3gkbB1 PRO 149 HA -0.01 -0.03 0.59 -0.51 4.44 4.48 3gkbB1 PRO 149 HB2 -0.07 -0.13 0.07 -0.04 2.28 2.12 3gkbB1 PRO 149 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.99 3gkbB1 PRO 149 HG2 -0.02 0.13 0.01 -0.04 2.03 2.11 3gkbB1 PRO 149 HG3 0.03 -0.02 0.05 -0.04 2.03 2.04 3gkbB1 PRO 149 HD2 0.01 0.19 0.17 -0.04 3.68 4.00 3gkbB1 PRO 149 HD3 0.03 0.19 0.11 -0.04 3.65 3.93 3gkbB1 GLY 150 H -0.28 0.11 0.20 -0.55 8.43 7.90 3gkbB1 GLY 150 HA2 -0.57 0.26 0.76 -0.51 4.01 3.95 3gkbB1 GLY 150 HA3 -1.99 0.13 0.34 -0.51 4.01 1.98 3gkbB1 GLY 151 H -0.24 -0.02 -0.04 -0.55 8.43 7.59 3gkbB1 GLY 151 HA2 -0.13 0.16 0.52 -0.51 4.01 4.05 3gkbB1 GLY 151 HA3 -0.07 0.06 0.17 -0.51 4.01 3.67 3gkbB1 GLY 152 H -0.27 0.10 -0.29 -0.55 8.43 7.42 3gkbB1 GLY 152 HA2 -0.42 0.08 0.24 -0.51 4.01 3.40 3gkbB1 GLY 152 HA3 -0.77 0.36 0.68 -0.51 4.01 3.77 3gkbB1 GLY 153 H -0.23 -0.07 -0.26 -0.55 8.43 7.33 3gkbB1 GLY 153 HA2 -0.06 0.20 0.15 -0.51 4.01 3.80 3gkbB1 GLY 153 HA3 -0.05 0.00 0.19 -0.51 4.01 3.64 3gkbB1 THR 154 H -0.15 0.04 -0.23 -0.55 8.28 7.38 3gkbB1 THR 154 HA -0.11 0.12 0.39 -0.75 4.39 4.04 3gkbB1 THR 154 HB -0.07 0.08 0.02 -0.04 4.32 4.31 3gkbB1 THR 154 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 3gkbB1 GLN 155 H -0.21 0.12 -0.30 -0.55 8.47 7.54 3gkbB1 GLN 155 HA -0.05 0.08 0.45 -0.75 4.36 4.09 3gkbB1 GLN 155 HB2 -0.17 0.11 0.02 -0.04 2.15 2.08 3gkbB1 GLN 155 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 3gkbB1 GLN 155 HG2 -0.12 -0.13 -0.13 -0.04 2.40 1.98 3gkbB1 GLN 155 HG3 -0.06 -0.03 -0.38 -0.04 2.39 1.88 3gkbB1 GLN 155 HE21 -0.04 0.06 -0.14 -0.04 6.97 6.81 3gkbB1 GLN 155 HE22 -0.06 -0.12 -0.18 -0.04 7.69 7.28 3gkbB1 TYR 156 H -0.24 0.46 -0.04 -0.55 8.29 7.91 3gkbB1 TYR 156 HA -0.02 0.15 0.44 -0.75 4.56 4.37 3gkbB1 TYR 156 HB2 0.03 -0.10 -0.04 -0.04 3.06 2.91 3gkbB1 TYR 156 HB3 0.04 0.20 -0.09 -0.04 2.98 3.08 3gkbB1 TYR 156 HD2 0.01 -0.03 -0.16 -0.04 7.15 6.93 3gkbB1 TYR 156 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.69 3gkbB1 LEU 157 H -0.04 0.49 -0.22 -0.55 8.37 8.05 3gkbB1 LEU 157 HA -0.25 0.10 0.43 -0.75 4.35 3.88 3gkbB1 LEU 157 HB2 -0.20 0.07 0.14 -0.04 1.64 1.61 3gkbB1 LEU 157 HB3 -0.32 -0.07 -0.07 -0.04 1.64 1.14 3gkbB1 LEU 157 HG -0.35 0.00 -0.02 -0.04 1.64 1.23 3gkbB1 LEU 157 HD13 -0.34 -0.03 -0.09 -0.04 0.93 0.42 3gkbB1 LEU 157 HD23 -1.61 0.01 -0.08 -0.04 0.89 -0.84 3gkbB1 ARG 158 H -0.08 0.55 -0.12 -0.55 8.46 8.26 3gkbB1 ARG 158 HA -0.09 -0.07 0.13 -0.75 4.34 3.57 3gkbB1 ARG 158 HB2 -0.06 0.05 0.10 -0.04 1.90 1.95 3gkbB1 ARG 158 HB3 -0.03 0.09 0.09 -0.04 1.80 1.90 3gkbB1 ARG 158 HG2 -0.04 0.07 -0.19 -0.04 1.67 1.48 3gkbB1 ARG 158 HG3 -0.05 -0.15 -0.01 -0.04 1.67 1.41 3gkbB1 ARG 158 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3gkbB1 ARG 158 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 3gkbB1 GLY 159 H -0.00 0.50 -0.33 -0.55 8.43 8.05 3gkbB1 GLY 159 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.85 3gkbB1 GLY 159 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 3gkbB1 ARG 160 H -0.02 0.38 -0.11 -0.55 8.46 8.15 3gkbB1 ARG 160 HA -0.00 0.12 0.49 -0.75 4.34 4.20 3gkbB1 ARG 160 HB2 0.01 -0.12 0.06 -0.04 1.90 1.80 3gkbB1 ARG 160 HB3 0.05 0.26 -0.12 -0.04 1.80 1.95 3gkbB1 ARG 160 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.61 3gkbB1 ARG 160 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 3gkbB1 ARG 160 HD2 0.02 0.11 0.04 -0.04 3.22 3.35 3gkbB1 ARG 160 HD3 0.17 -0.15 0.02 -0.04 3.22 3.22 3gkbB1 VAL 161 H -0.10 0.56 0.02 -0.55 8.24 8.17 3gkbB1 VAL 161 HA -0.07 0.48 1.01 -0.75 4.13 4.79 3gkbB1 VAL 161 HB -0.15 -0.06 0.07 -0.04 2.12 1.93 3gkbB1 VAL 161 HG13 -0.10 0.01 -0.39 -0.04 0.97 0.45 3gkbB1 VAL 161 HG23 -0.26 -0.01 -0.26 -0.04 0.95 0.37 3gkbB1 GLY 162 H -0.08 0.38 -0.09 -0.55 8.43 8.09 3gkbB1 GLY 162 HA2 -0.07 0.15 0.44 -0.51 4.01 4.02 3gkbB1 GLY 162 HA3 -0.09 0.07 0.69 -0.51 4.01 4.17 3gkbB1 ARG 163 H -0.06 0.21 0.17 -0.55 8.46 8.22 3gkbB1 ARG 163 HA -0.07 0.05 0.33 -0.75 4.34 3.89 3gkbB1 ARG 163 HB2 -0.04 0.05 0.13 -0.04 1.90 2.00 3gkbB1 ARG 163 HB3 -0.05 0.01 0.14 -0.04 1.80 1.86 3gkbB1 ARG 163 HG2 -0.04 0.00 -0.27 -0.04 1.67 1.32 3gkbB1 ARG 163 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 3gkbB1 ARG 163 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 3gkbB1 ARG 163 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.17 3gkbB1 ASN 164 H -0.07 0.15 -0.12 -0.55 8.53 7.94 3gkbB1 ASN 164 HA -0.05 0.06 0.36 -0.75 4.76 4.37 3gkbB1 ASN 164 HB2 -0.09 0.04 0.08 -0.04 2.88 2.88 3gkbB1 ASN 164 HB3 -0.06 0.04 -0.01 -0.04 2.79 2.73 3gkbB1 ASN 164 HD21 -0.03 0.03 0.01 -0.04 7.03 6.99 3gkbB1 ASN 164 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 3gkbB1 ARG 165 H -0.15 0.24 -0.17 -0.55 8.46 7.82 3gkbB1 ARG 165 HA -0.10 0.03 0.66 -0.75 4.34 4.18 3gkbB1 ARG 165 HB2 -0.29 0.32 0.02 -0.04 1.90 1.91 3gkbB1 ARG 165 HB3 -0.36 -0.04 -0.00 -0.04 1.80 1.36 3gkbB1 ARG 165 HG2 -0.59 -0.06 0.03 -0.04 1.67 1.00 3gkbB1 ARG 165 HG3 -0.31 -0.11 -0.01 -0.04 1.67 1.21 3gkbB1 ARG 165 HD2 -0.44 0.16 0.10 -0.04 3.22 3.00 3gkbB1 ARG 165 HD3 -1.26 0.03 0.08 -0.04 3.22 2.02 3gkbB1 ALA 166 H -0.15 0.59 -0.29 -0.55 8.40 8.01 3gkbB1 ALA 166 HA -0.27 0.00 0.43 -0.75 4.34 3.74 3gkbB1 ALA 166 HB3 -0.14 0.03 -0.11 -0.04 1.41 1.15 3gkbB1 LEU 167 H -0.08 0.66 -0.11 -0.55 8.37 8.30 3gkbB1 LEU 167 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 3gkbB1 LEU 167 HB2 -0.04 0.16 0.17 -0.04 1.64 1.89 3gkbB1 LEU 167 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 3gkbB1 LEU 167 HG -0.04 0.02 0.05 -0.04 1.64 1.62 3gkbB1 LEU 167 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3gkbB1 LEU 167 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 3gkbB1 GLU 168 H -0.03 0.45 -0.18 -0.55 8.60 8.29 3gkbB1 GLU 168 HA 0.05 0.01 0.49 -0.75 4.29 4.09 3gkbB1 GLU 168 HB2 0.05 0.05 0.13 -0.04 2.09 2.29 3gkbB1 GLU 168 HB3 0.08 0.12 0.18 -0.04 1.99 2.33 3gkbB1 GLU 168 HG2 0.30 -0.04 -0.25 -0.04 2.34 2.30 3gkbB1 GLU 168 HG3 0.14 -0.02 0.02 -0.04 2.34 2.43 3gkbB1 VAL 169 H -0.09 0.66 -0.15 -0.55 8.24 8.11 3gkbB1 VAL 169 HA 0.07 -0.00 0.36 -0.75 4.13 3.80 3gkbB1 VAL 169 HB -0.44 0.09 0.15 -0.04 2.12 1.88 3gkbB1 VAL 169 HG13 -0.58 -0.03 -0.13 -0.04 0.97 0.19 3gkbB1 VAL 169 HG23 -0.95 0.05 0.00 -0.04 0.95 0.01 3gkbB1 VAL 170 H -0.08 0.62 -0.12 -0.55 8.24 8.11 3gkbB1 VAL 170 HA 0.00 -0.07 0.44 -0.75 4.13 3.74 3gkbB1 VAL 170 HB -0.04 0.12 0.18 -0.04 2.12 2.34 3gkbB1 VAL 170 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 3gkbB1 VAL 170 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.83 3gkbB1 LEU 171 H 0.01 0.61 -0.09 -0.55 8.37 8.36 3gkbB1 LEU 171 HA 0.02 0.07 0.46 -0.75 4.35 4.15 3gkbB1 LEU 171 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 3gkbB1 LEU 171 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 3gkbB1 LEU 171 HG -0.00 -0.07 0.02 -0.04 1.64 1.55 3gkbB1 LEU 171 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 3gkbB1 LEU 171 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 3gkbB1 THR 172 H 0.08 0.57 0.06 -0.55 8.28 8.43 3gkbB1 THR 172 HA 0.05 0.08 0.55 -0.75 4.39 4.31 3gkbB1 THR 172 HB 0.05 -0.06 0.08 -0.04 4.32 4.35 3gkbB1 THR 172 HG23 0.07 0.00 0.08 -0.04 1.22 1.33 3gkbB1 ALA 173 H 0.11 0.29 -0.38 -0.55 8.40 7.88 3gkbB1 ALA 173 HA 0.13 0.13 0.33 -0.75 4.34 4.17 3gkbB1 ALA 173 HB3 0.05 0.00 -0.02 -0.04 1.41 1.41 3gkbB1 ASP 174 H 0.19 0.03 -0.40 -0.55 8.40 7.68 3gkbB1 ASP 174 HA 0.05 0.10 0.54 -0.75 4.63 4.56 3gkbB1 ASP 174 HB2 -0.12 -0.03 -0.06 -0.04 2.71 2.46 3gkbB1 ASP 174 HB3 -0.15 0.03 -0.05 -0.04 2.70 2.49 3gkbB1 LEU 175 H 0.02 0.13 0.10 -0.55 8.37 8.08 3gkbB1 LEU 175 HA 0.18 0.10 0.57 -0.75 4.35 4.45 3gkbB1 LEU 175 HB2 0.07 -0.05 0.05 -0.04 1.64 1.66 3gkbB1 LEU 175 HB3 0.02 -0.00 0.14 -0.04 1.64 1.76 3gkbB1 LEU 175 HG 0.04 0.07 -0.25 -0.04 1.64 1.46 3gkbB1 LEU 175 HD13 0.08 -0.02 -0.30 -0.04 0.93 0.64 3gkbB1 LEU 175 HD23 0.02 0.02 -0.05 -0.04 0.89 0.85 3gkbB1 PHE 176 H 0.47 0.81 0.33 -0.55 8.34 9.39 3gkbB1 PHE 176 HA 0.01 0.04 0.67 -0.75 4.62 4.59 3gkbB1 PHE 176 HB2 0.19 0.11 0.19 -0.04 3.15 3.61 3gkbB1 PHE 176 HB3 0.05 -0.03 -0.01 -0.04 3.06 3.03 3gkbB1 PHE 176 HD2 0.01 0.09 -0.03 -0.04 7.28 7.32 3gkbB1 PHE 176 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 3gkbB1 PHE 176 HZ 0.07 0.00 -0.15 -0.04 7.32 7.20 3gkbB1 ASP 177 H -0.02 0.09 0.16 -0.55 8.40 8.08 3gkbB1 ASP 177 HA -0.01 0.37 0.73 -0.75 4.63 4.96 3gkbB1 ASP 177 HB2 -0.02 0.07 0.19 -0.04 2.71 2.91 3gkbB1 ASP 177 HB3 -0.03 0.11 0.12 -0.04 2.70 2.86 3gkbB1 ALA 178 H -0.03 0.40 0.09 -0.55 8.40 8.32 3gkbB1 ALA 178 HA -0.06 0.08 0.22 -0.75 4.34 3.82 3gkbB1 ALA 178 HB3 -0.04 0.03 -0.13 -0.04 1.41 1.22 3gkbB1 GLU 179 H -0.01 0.15 -0.14 -0.55 8.60 8.05 3gkbB1 GLU 179 HA 0.01 0.09 0.35 -0.75 4.29 3.98 3gkbB1 THR 180 H 0.01 0.06 -0.28 -0.55 8.28 7.52 3gkbB1 THR 180 HA -0.00 0.12 0.54 -0.75 4.39 4.29 3gkbB1 THR 180 HB 0.07 0.02 0.05 -0.04 4.32 4.42 3gkbB1 THR 180 HG23 -0.25 0.02 -0.05 -0.04 1.22 0.90 3gkbB1 ALA 181 H 0.06 0.54 -0.20 -0.55 8.40 8.24 3gkbB1 ALA 181 HA 0.20 0.02 0.32 -0.75 4.34 4.13 3gkbB1 ALA 181 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.27 3gkbB1 ALA 182 H 0.03 0.58 -0.23 -0.55 8.40 8.24 3gkbB1 ALA 182 HA 0.06 0.20 0.38 -0.75 4.34 4.22 3gkbB1 ALA 182 HB3 0.02 0.00 -0.08 -0.04 1.41 1.31 3gkbB1 SER 183 H 0.08 0.44 -0.13 -0.55 8.46 8.30 3gkbB1 SER 183 HA 0.09 0.07 0.40 -0.75 4.49 4.30 3gkbB1 SER 183 HB2 0.12 -0.04 0.10 -0.04 3.95 4.10 3gkbB1 SER 183 HB3 0.08 -0.02 0.14 -0.04 3.93 4.09 3gkbB1 TYR 184 H 0.28 0.40 -0.30 -0.55 8.29 8.13 3gkbB1 TYR 184 HA 0.03 0.03 0.53 -0.75 4.56 4.40 3gkbB1 TYR 184 HB2 0.11 0.04 0.13 -0.04 3.06 3.29 3gkbB1 TYR 184 HB3 -0.02 -0.05 -0.01 -0.04 2.98 2.86 3gkbB1 TYR 184 HD2 -0.07 -0.02 -0.10 -0.04 7.15 6.92 3gkbB1 TYR 184 HE2 0.07 -0.03 -0.02 -0.04 6.85 6.82 3gkbB1 GLY 185 H 0.17 0.25 -0.26 -0.55 8.43 8.04 3gkbB1 GLY 185 HA2 0.08 0.13 0.32 -0.51 4.01 4.03 3gkbB1 GLY 185 HA3 0.07 0.23 0.72 -0.51 4.01 4.51 3gkbB1 TRP 186 H 0.31 0.23 -0.04 -0.55 7.97 7.92 3gkbB1 TRP 186 HA -0.02 0.05 0.30 -0.75 4.62 4.19 3gkbB1 TRP 186 HB2 -0.02 -0.01 0.01 -0.04 3.23 3.16 3gkbB1 TRP 186 HB3 -0.05 -0.09 -0.05 -0.04 3.23 2.99 3gkbB1 TRP 186 HD1 -0.03 0.14 0.00 -0.04 7.22 7.30 3gkbB1 TRP 186 HE1 0.00 -0.03 -0.14 -0.04 10.20 9.98 3gkbB1 TRP 186 HE3 -0.28 0.02 -0.08 -0.04 7.59 7.21 3gkbB1 TRP 186 HZ2 -0.03 -0.12 -0.23 -0.04 7.44 7.03 3gkbB1 TRP 186 HZ3 -0.55 0.05 -0.07 -0.04 7.13 6.53 3gkbB1 TRP 186 HH2 -0.06 -0.15 -0.30 -0.04 7.19 6.64 3gkbB1 ILE 187 H 0.11 0.18 -0.30 -0.55 8.25 7.69 3gkbB1 ILE 187 HA -0.07 0.27 0.63 -0.75 4.18 4.25 3gkbB1 ILE 187 HB -0.17 0.04 -0.07 -0.04 1.89 1.65 3gkbB1 ILE 187 HG12 -0.04 -0.10 -0.50 -0.04 1.49 0.82 3gkbB1 ILE 187 HG13 -0.05 0.02 -0.58 -0.04 1.21 0.56 3gkbB1 ILE 187 HG23 -0.28 -0.02 -0.34 -0.04 0.93 0.25 3gkbB1 ILE 187 HD13 -0.10 0.01 -0.23 -0.04 0.88 0.51 3gkbB1 ASN 188 H -0.23 0.39 0.28 -0.55 8.53 8.42 3gkbB1 ASN 188 HA -0.06 0.19 0.38 -0.75 4.76 4.52 3gkbB1 ASN 188 HB2 -0.61 0.07 0.18 -0.04 2.88 2.48 3gkbB1 ASN 188 HB3 -0.10 -0.03 0.03 -0.04 2.79 2.65 3gkbB1 ASN 188 HD21 -0.08 0.18 0.10 -0.04 7.03 7.19 3gkbB1 ASN 188 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.65 3gkbB1 ARG 189 H -0.09 0.28 0.17 -0.55 8.46 8.28 3gkbB1 ARG 189 HA 0.03 0.15 0.72 -0.75 4.34 4.48 3gkbB1 ARG 189 HB2 0.20 0.08 -0.39 -0.04 1.90 1.75 3gkbB1 ARG 189 HB3 0.26 -0.11 -0.12 -0.04 1.80 1.79 3gkbB1 ARG 189 HG2 -0.02 -0.06 -0.11 -0.04 1.67 1.44 3gkbB1 ARG 189 HG3 0.00 0.04 0.04 -0.04 1.67 1.72 3gkbB1 ARG 189 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 3gkbB1 ARG 189 HD3 0.06 0.17 0.14 -0.04 3.22 3.55 3gkbB1 ALA 190 H 0.00 0.24 0.13 -0.55 8.40 8.23 3gkbB1 ALA 190 HA -0.03 0.22 0.88 -0.75 4.34 4.66 3gkbB1 ALA 190 HB3 -0.02 0.00 -0.14 -0.04 1.41 1.21 3gkbB1 LEU 191 H -0.06 0.71 0.34 -0.55 8.37 8.81 3gkbB1 LEU 191 HA -0.10 0.23 0.82 -0.75 4.35 4.55 3gkbB1 LEU 191 HB2 -0.17 -0.03 -0.12 -0.04 1.64 1.29 3gkbB1 LEU 191 HB3 -0.21 0.02 -0.06 -0.04 1.64 1.35 3gkbB1 LEU 191 HG -0.22 -0.07 -0.67 -0.04 1.64 0.63 3gkbB1 LEU 191 HD13 -0.98 0.00 -0.17 -0.04 0.93 -0.25 3gkbB1 LEU 191 HD23 -0.35 0.03 -0.05 -0.04 0.89 0.48 3gkbB1 PRO 192 HA -0.03 -0.01 0.59 -0.51 4.44 4.48 3gkbB1 PRO 192 HB2 -0.02 -0.08 0.07 -0.04 2.28 2.22 3gkbB1 PRO 192 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 3gkbB1 PRO 192 HG2 -0.01 0.11 0.09 -0.04 2.03 2.17 3gkbB1 PRO 192 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 3gkbB1 PRO 192 HD2 -0.06 0.13 0.17 -0.04 3.68 3.88 3gkbB1 PRO 192 HD3 -0.05 0.23 0.21 -0.04 3.65 4.00 3gkbB1 ALA 193 H -0.02 0.13 0.29 -0.55 8.40 8.25 3gkbB1 ALA 193 HA -0.02 0.09 0.48 -0.75 4.34 4.14 3gkbB1 ALA 193 HB3 -0.02 0.02 0.16 -0.04 1.41 1.53 3gkbB1 ASP 194 H -0.01 0.07 -0.18 -0.55 8.40 7.74 3gkbB1 ASP 194 HA -0.00 0.15 0.43 -0.75 4.63 4.46 3gkbB1 ASP 194 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 3gkbB1 ASP 194 HB3 -0.00 0.07 0.08 -0.04 2.70 2.81 3gkbB1 GLU 195 H -0.01 0.34 -0.46 -0.55 8.60 7.92 3gkbB1 GLU 195 HA 0.02 0.20 0.85 -0.75 4.29 4.60 3gkbB1 GLU 195 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 3gkbB1 GLU 195 HB3 0.04 -0.00 0.06 -0.04 1.99 2.04 3gkbB1 GLU 195 HG2 0.02 0.06 -0.03 -0.04 2.34 2.35 3gkbB1 GLU 195 HG3 0.00 -0.11 -0.21 -0.04 2.34 1.98 3gkbB1 LEU 196 H -0.00 0.33 -0.13 -0.55 8.37 8.02 3gkbB1 LEU 196 HA -0.01 0.05 0.14 -0.75 4.35 3.77 3gkbB1 LEU 196 HB2 -0.02 0.03 -0.08 -0.04 1.64 1.53 3gkbB1 LEU 196 HB3 0.01 0.08 0.07 -0.04 1.64 1.77 3gkbB1 LEU 196 HG 0.05 0.00 -0.33 -0.04 1.64 1.32 3gkbB1 LEU 196 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 3gkbB1 LEU 196 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 3gkbB1 ASP 197 H 0.03 0.18 -0.21 -0.55 8.40 7.85 3gkbB1 ASP 197 HA 0.04 0.09 0.31 -0.75 4.63 4.31 3gkbB1 ASP 197 HB2 0.02 -0.00 0.01 -0.04 2.71 2.70 3gkbB1 ASP 197 HB3 0.02 0.05 -0.06 -0.04 2.70 2.68 3gkbB1 GLU 198 H 0.03 0.13 -0.23 -0.55 8.60 7.98 3gkbB1 GLU 198 HA 0.00 0.09 0.49 -0.75 4.29 4.12 3gkbB1 GLU 198 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 3gkbB1 GLU 198 HB3 -0.00 0.03 0.00 -0.04 1.99 1.97 3gkbB1 GLU 198 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 3gkbB1 GLU 198 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 3gkbB1 TYR 199 H 0.12 0.47 -0.21 -0.55 8.29 8.11 3gkbB1 TYR 199 HA -0.10 0.04 0.36 -0.75 4.56 4.10 3gkbB1 TYR 199 HB2 -0.08 0.07 0.03 -0.04 3.06 3.03 3gkbB1 TYR 199 HB3 -0.13 0.06 0.07 -0.04 2.98 2.93 3gkbB1 TYR 199 HD2 -0.32 0.00 -0.24 -0.04 7.15 6.55 3gkbB1 TYR 199 HE2 -0.58 0.02 -0.09 -0.04 6.85 6.16 3gkbB1 VAL 200 H 0.09 0.58 -0.10 -0.55 8.24 8.27 3gkbB1 VAL 200 HA -0.04 0.03 0.40 -0.75 4.13 3.76 3gkbB1 VAL 200 HB 0.07 0.06 0.08 -0.04 2.12 2.30 3gkbB1 VAL 200 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.88 3gkbB1 VAL 200 HG23 0.13 0.02 -0.01 -0.04 0.95 1.05 3gkbB1 ASP 201 H 0.01 0.49 -0.21 -0.55 8.40 8.13 3gkbB1 ASP 201 HA 0.00 0.02 0.36 -0.75 4.63 4.25 3gkbB1 ASP 201 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 3gkbB1 ASP 201 HB3 -0.01 0.06 0.13 -0.04 2.70 2.83 3gkbB1 ARG 202 H -0.09 0.58 -0.19 -0.55 8.46 8.20 3gkbB1 ARG 202 HA -0.08 0.00 0.44 -0.75 4.34 3.94 3gkbB1 ARG 202 HB2 -0.13 -0.00 0.09 -0.04 1.90 1.82 3gkbB1 ARG 202 HB3 -0.27 0.12 0.14 -0.04 1.80 1.76 3gkbB1 ARG 202 HG2 -0.18 0.01 -0.29 -0.04 1.67 1.18 3gkbB1 ARG 202 HG3 -0.11 -0.04 0.01 -0.04 1.67 1.49 3gkbB1 ARG 202 HD2 -0.12 -0.01 -0.05 -0.04 3.22 3.00 3gkbB1 ARG 202 HD3 -0.12 -0.03 -0.03 -0.04 3.22 3.00 3gkbB1 VAL 203 H -0.22 0.56 -0.10 -0.55 8.24 7.92 3gkbB1 VAL 203 HA -0.13 0.01 0.38 -0.75 4.13 3.63 3gkbB1 VAL 203 HB -0.14 0.06 0.13 -0.04 2.12 2.13 3gkbB1 VAL 203 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.83 3gkbB1 VAL 203 HG23 -0.46 0.02 -0.01 -0.04 0.95 0.46 3gkbB1 ALA 204 H -0.03 0.67 -0.13 -0.55 8.40 8.37 3gkbB1 ALA 204 HA 0.02 0.01 0.29 -0.75 4.34 3.92 3gkbB1 ALA 204 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.39 3gkbB1 ARG 205 H -0.03 0.60 -0.13 -0.55 8.46 8.35 3gkbB1 ARG 205 HA -0.00 0.06 0.44 -0.75 4.34 4.08 3gkbB1 ARG 205 HB2 -0.04 0.07 0.14 -0.04 1.90 2.03 3gkbB1 ARG 205 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.70 3gkbB1 ARG 205 HG2 -0.00 0.09 0.06 -0.04 1.67 1.77 3gkbB1 ARG 205 HG3 -0.02 -0.08 -0.02 -0.04 1.67 1.51 3gkbB1 ARG 205 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 3gkbB1 ARG 205 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.15 3gkbB1 ASN 206 H -0.05 0.61 -0.14 -0.55 8.53 8.41 3gkbB1 ASN 206 HA -0.03 -0.00 0.40 -0.75 4.76 4.38 3gkbB1 ASN 206 HB2 -0.06 0.12 0.17 -0.04 2.88 3.07 3gkbB1 ASN 206 HB3 -0.04 -0.05 -0.01 -0.04 2.79 2.64 3gkbB1 ASN 206 HD21 -0.07 -0.08 -0.04 -0.04 7.03 6.80 3gkbB1 ASN 206 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.55 3gkbB1 ILE 207 H -0.01 0.57 -0.13 -0.55 8.25 8.12 3gkbB1 ILE 207 HA 0.00 0.02 0.55 -0.75 4.18 4.00 3gkbB1 ILE 207 HB 0.02 0.08 0.10 -0.04 1.89 2.04 3gkbB1 ILE 207 HG12 0.02 -0.05 0.00 -0.04 1.49 1.42 3gkbB1 ILE 207 HG13 0.01 0.10 0.05 -0.04 1.21 1.32 3gkbB1 ILE 207 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 3gkbB1 ILE 207 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 3gkbB1 ALA 208 H 0.00 0.57 -0.09 -0.55 8.40 8.33 3gkbB1 ALA 208 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 3gkbB1 ALA 208 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3gkbB1 ALA 209 H -0.01 0.34 -0.38 -0.55 8.40 7.81 3gkbB1 ALA 209 HA -0.00 0.03 0.51 -0.75 4.34 4.12 3gkbB1 ALA 209 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 3gkbB1 LEU 210 H -0.00 0.34 -0.43 -0.55 8.37 7.73 3gkbB1 LEU 210 HA -0.00 -0.02 0.42 -0.75 4.35 3.99 3gkbB1 LEU 210 HB2 0.00 0.08 0.10 -0.04 1.64 1.78 3gkbB1 LEU 210 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 3gkbB1 LEU 210 HG -0.00 0.22 0.20 -0.04 1.64 2.02 3gkbB1 LEU 210 HD13 0.01 -0.03 0.04 -0.04 0.93 0.90 3gkbB1 LEU 210 HD23 -0.00 -0.04 0.02 -0.04 0.89 0.83 3gkbB1 PRO 211 HA 0.00 0.03 0.41 -0.51 4.44 4.38 3gkbB1 PRO 211 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 3gkbB1 PRO 211 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 3gkbB1 PRO 211 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.09 3gkbB1 PRO 211 HG3 -0.00 0.04 0.12 -0.04 2.03 2.15 3gkbB1 PRO 211 HD2 -0.00 0.04 0.21 -0.04 3.68 3.90 3gkbB1 PRO 211 HD3 -0.00 0.17 0.23 -0.04 3.65 4.01 3gkbB1 ASP 212 H 0.00 0.08 0.19 -0.55 8.40 8.12 3gkbB1 ASP 212 HA 0.00 0.06 0.50 -0.75 4.63 4.44 3gkbB1 ASP 212 HB2 0.00 -0.03 0.17 -0.04 2.71 2.81 3gkbB1 ASP 212 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 3gkbB1 GLY 213 H 0.00 0.15 0.21 -0.55 8.43 8.25 3gkbB1 GLY 213 HA2 0.00 0.00 0.37 -0.51 4.01 3.87 3gkbB1 GLY 213 HA3 0.00 0.16 0.42 -0.51 4.01 4.08 3gkbB1 VAL 214 H 0.00 0.53 -0.26 -0.55 8.24 7.96 3gkbB1 VAL 214 HA 0.00 0.06 0.37 -0.75 4.13 3.81 3gkbB1 VAL 214 HB 0.00 0.11 0.07 -0.04 2.12 2.27 3gkbB1 VAL 214 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3gkbB1 VAL 214 HG23 0.00 0.02 -0.03 -0.04 0.95 0.91 3gkbB1 ILE 215 H 0.01 0.19 0.00 -0.55 8.25 7.90 3gkbB1 ILE 215 HA 0.01 0.08 0.51 -0.75 4.18 4.03 3gkbB1 ILE 215 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 3gkbB1 ILE 215 HG12 0.01 -0.01 0.07 -0.04 1.49 1.52 3gkbB1 ILE 215 HG13 0.01 -0.04 0.08 -0.04 1.21 1.21 3gkbB1 ILE 215 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 3gkbB1 ILE 215 HD13 0.01 0.07 0.01 -0.04 0.88 0.92 3gkbB1 GLU 216 H 0.01 -0.00 -0.31 -0.55 8.60 7.75 3gkbB1 GLU 216 HA 0.01 0.15 0.35 -0.75 4.29 4.05 3gkbB1 GLU 216 HB2 0.01 0.04 0.10 -0.04 2.09 2.19 3gkbB1 GLU 216 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3gkbB1 GLU 216 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 3gkbB1 GLU 216 HG3 0.01 0.11 0.02 -0.04 2.34 2.43 3gkbB1 ALA 217 H 0.01 0.48 -0.13 -0.55 8.40 8.20 3gkbB1 ALA 217 HA 0.01 -0.00 0.45 -0.75 4.34 4.03 3gkbB1 ALA 217 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 3gkbB1 ALA 218 H 0.01 0.57 -0.11 -0.55 8.40 8.32 3gkbB1 ALA 218 HA 0.00 -0.03 0.37 -0.75 4.34 3.94 3gkbB1 ALA 218 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 3gkbB1 LYS 219 H 0.01 0.59 -0.08 -0.55 8.42 8.38 3gkbB1 LYS 219 HA -0.00 0.12 0.38 -0.75 4.32 4.06 3gkbB1 LYS 219 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 3gkbB1 LYS 219 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 3gkbB1 LYS 219 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.35 3gkbB1 LYS 219 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 3gkbB1 LYS 219 HD2 0.00 0.12 0.02 -0.04 1.69 1.79 3gkbB1 LYS 219 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3gkbB1 LYS 219 HE2 -0.00 -0.14 -0.00 -0.04 2.99 2.80 3gkbB1 LYS 219 HE3 0.01 -0.08 -0.24 -0.04 2.99 2.64 3gkbB1 ARG 220 H 0.01 0.47 -0.19 -0.55 8.46 8.19 3gkbB1 ARG 220 HA 0.01 0.03 0.62 -0.75 4.34 4.24 3gkbB1 ARG 220 HB2 0.01 0.07 0.16 -0.04 1.90 2.09 3gkbB1 ARG 220 HB3 0.01 -0.10 0.01 -0.04 1.80 1.68 3gkbB1 ARG 220 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 3gkbB1 ARG 220 HG3 0.01 0.27 0.06 -0.04 1.67 1.97 3gkbB1 ARG 220 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 3gkbB1 ARG 220 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3gkbB1 SER 221 H 0.00 0.54 -0.12 -0.55 8.46 8.34 3gkbB1 SER 221 HA 0.00 -0.02 0.56 -0.75 4.49 4.28 3gkbB1 SER 221 HB2 0.00 -0.12 0.12 -0.04 3.95 3.91 3gkbB1 SER 221 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 3gkbB1 LEU 222 H 0.00 0.28 -0.49 -0.55 8.37 7.61 3gkbB1 LEU 222 HA -0.00 0.07 0.76 -0.75 4.35 4.42 3gkbB1 LEU 222 HB2 -0.00 0.09 0.13 -0.04 1.64 1.82 3gkbB1 LEU 222 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 3gkbB1 LEU 222 HG 0.00 -0.06 -0.32 -0.04 1.64 1.23 3gkbB1 LEU 222 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 3gkbB1 LEU 222 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 3gkbB1 PRO 223 HA -0.00 0.18 0.45 -0.51 4.44 4.56 3gkbB1 PRO 223 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 3gkbB1 PRO 223 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3gkbB1 PRO 223 HG2 0.01 -0.07 -0.03 -0.04 2.03 1.90 3gkbB1 PRO 223 HG3 0.01 -0.03 0.02 -0.04 2.03 1.99 3gkbB1 PRO 223 HD2 0.00 0.07 -0.04 -0.04 3.68 3.67 3gkbB1 PRO 223 HD3 0.00 0.31 -0.39 -0.04 3.65 3.54 3gkbB1 ALA 224 H -0.01 0.09 0.18 -0.55 8.40 8.12 3gkbB1 ALA 224 HA -0.08 0.07 0.38 -0.75 4.34 3.96 3gkbB1 ALA 224 HB3 -0.17 0.02 0.08 -0.04 1.41 1.30 3gkbB1 ASP 225 H -0.05 0.11 0.15 -0.55 8.40 8.06 3gkbB1 ASP 225 HA 0.00 0.08 0.31 -0.75 4.63 4.26 3gkbB1 ASP 225 HB2 -0.01 0.00 0.08 -0.04 2.71 2.74 3gkbB1 ASP 225 HB3 0.01 -0.06 -0.13 -0.04 2.70 2.48 3gkbB1 ASP 226 H 0.02 0.16 0.14 -0.55 8.40 8.17 3gkbB1 ASP 226 HA 0.05 0.11 0.68 -0.75 4.63 4.71 3gkbB1 ASP 226 HB2 0.02 0.13 0.13 -0.04 2.71 2.95 3gkbB1 ASP 226 HB3 0.02 0.01 0.24 -0.04 2.70 2.93 3gkbB1 LEU 227 H 0.06 0.32 0.10 -0.55 8.37 8.31 3gkbB1 LEU 227 HA 0.03 0.19 0.85 -0.75 4.35 4.66 3gkbB1 LEU 227 HB2 0.08 0.09 -0.02 -0.04 1.64 1.75 3gkbB1 LEU 227 HB3 0.05 -0.16 0.09 -0.04 1.64 1.58 3gkbB1 LEU 227 HG 0.06 0.18 -0.39 -0.04 1.64 1.46 3gkbB1 LEU 227 HD13 0.20 0.00 -0.14 -0.04 0.93 0.95 3gkbB1 LEU 227 HD23 0.04 0.05 -0.21 -0.04 0.89 0.73 3gkbB1 LYS 228 H 0.03 0.19 -0.06 -0.55 8.42 8.03 3gkbB1 LYS 228 HA 0.02 0.14 0.24 -0.75 4.32 3.97 3gkbB1 LYS 228 HB2 0.02 0.09 0.10 -0.04 1.87 2.03 3gkbB1 LYS 228 HB3 0.01 -0.05 0.10 -0.04 1.79 1.82 3gkbB1 LYS 228 HG2 0.01 -0.04 -0.27 -0.04 1.46 1.12 3gkbB1 LYS 228 HG3 0.01 0.08 -0.00 -0.04 1.46 1.51 3gkbB1 LYS 228 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 3gkbB1 LYS 228 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3gkbB1 LYS 228 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 3gkbB1 LYS 228 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 3gkbB1 GLU 229 H 0.01 0.14 -0.12 -0.55 8.60 8.08 3gkbB1 GLU 229 HA 0.01 0.10 0.42 -0.75 4.29 4.07 3gkbB1 GLU 229 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 3gkbB1 GLU 229 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 3gkbB1 GLU 229 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 3gkbB1 GLU 229 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 3gkbB1 GLY 230 H 0.01 0.11 -0.30 -0.55 8.43 7.70 3gkbB1 GLY 230 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 3gkbB1 GLY 230 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 3gkbB1 LEU 231 H -0.00 0.73 -0.10 -0.55 8.37 8.45 3gkbB1 LEU 231 HA -0.06 -0.11 0.46 -0.75 4.35 3.90 3gkbB1 LEU 231 HB2 0.00 0.22 0.14 -0.04 1.64 1.96 3gkbB1 LEU 231 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 3gkbB1 LEU 231 HG -0.00 0.05 0.03 -0.04 1.64 1.68 3gkbB1 LEU 231 HD13 0.06 0.01 -0.11 -0.04 0.93 0.85 3gkbB1 LEU 231 HD23 -0.12 -0.04 -0.02 -0.04 0.89 0.67 3gkbB1 LEU 232 H 0.00 0.55 -0.08 -0.55 8.37 8.30 3gkbB1 LEU 232 HA 0.02 0.01 0.52 -0.75 4.35 4.14 3gkbB1 LEU 232 HB2 0.01 0.09 0.18 -0.04 1.64 1.89 3gkbB1 LEU 232 HB3 0.02 -0.05 0.00 -0.04 1.64 1.58 3gkbB1 LEU 232 HG 0.01 0.18 0.12 -0.04 1.64 1.91 3gkbB1 LEU 232 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3gkbB1 LEU 232 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 3gkbB1 GLY 233 H 0.01 0.59 -0.11 -0.55 8.43 8.37 3gkbB1 GLY 233 HA2 0.03 0.03 0.44 -0.51 4.01 4.00 3gkbB1 GLY 233 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 3gkbB1 GLU 234 H -0.00 0.56 -0.16 -0.55 8.60 8.45 3gkbB1 GLU 234 HA 0.03 0.04 0.47 -0.75 4.29 4.07 3gkbB1 GLU 234 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.07 3gkbB1 GLU 234 HB3 -0.06 0.11 0.17 -0.04 1.99 2.17 3gkbB1 GLU 234 HG2 -0.07 0.01 -0.20 -0.04 2.34 2.04 3gkbB1 GLU 234 HG3 -0.04 0.06 0.05 -0.04 2.34 2.37 3gkbB1 ASN 235 H 0.03 0.65 -0.07 -0.55 8.53 8.60 3gkbB1 ASN 235 HA 0.20 -0.07 0.45 -0.75 4.76 4.59 3gkbB1 ASN 235 HB2 0.03 -0.04 0.14 -0.04 2.88 2.98 3gkbB1 ASN 235 HB3 0.08 0.22 0.19 -0.04 2.79 3.23 3gkbB1 ASN 235 HD21 0.17 -0.02 -0.11 -0.04 7.03 7.03 3gkbB1 ASN 235 HD22 0.12 0.10 -0.13 -0.04 7.74 7.78 3gkbB1 ASP 236 H 0.10 0.53 -0.22 -0.55 8.40 8.27 3gkbB1 ASP 236 HA 0.12 0.02 0.39 -0.75 4.63 4.41 3gkbB1 ASP 236 HB2 0.06 0.11 0.15 -0.04 2.71 2.99 3gkbB1 ASP 236 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.68 3gkbB1 ALA 237 H 0.11 0.50 -0.12 -0.55 8.40 8.35 3gkbB1 ALA 237 HA 0.06 0.05 0.46 -0.75 4.34 4.16 3gkbB1 ALA 237 HB3 0.06 0.01 0.10 -0.04 1.41 1.55 3gkbB1 TRP 238 H 0.33 0.65 -0.10 -0.55 7.97 8.31 3gkbB1 TRP 238 HA 0.01 -0.04 0.38 -0.75 4.62 4.21 3gkbB1 TRP 238 HB2 0.03 0.02 -0.00 -0.04 3.23 3.23 3gkbB1 TRP 238 HB3 0.07 0.11 0.20 -0.04 3.23 3.57 3gkbB1 TRP 238 HD1 0.03 0.20 -0.03 -0.04 7.22 7.37 3gkbB1 TRP 238 HE1 0.11 -0.05 -0.01 -0.04 10.20 10.21 3gkbB1 TRP 238 HE3 0.12 0.21 0.11 -0.04 7.59 7.99 3gkbB1 TRP 238 HZ2 -0.06 -0.04 -0.03 -0.04 7.44 7.27 3gkbB1 TRP 238 HZ3 0.11 0.02 0.03 -0.04 7.13 7.24 3gkbB1 TRP 238 HH2 0.26 -0.02 -0.00 -0.04 7.19 7.38 3gkbB1 ALA 239 H 0.38 0.73 -0.02 -0.55 8.40 8.94 3gkbB1 ALA 239 HA -0.30 -0.05 0.39 -0.75 4.34 3.62 3gkbB1 ALA 239 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3gkbB1 ALA 240 H 0.04 0.42 -0.39 -0.55 8.40 7.92 3gkbB1 ALA 240 HA -0.01 0.00 0.32 -0.75 4.34 3.90 3gkbB1 ALA 240 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 3gkbB1 THR 241 H -0.12 0.36 -0.21 -0.55 8.28 7.77 3gkbB1 THR 241 HA -0.14 0.04 0.49 -0.75 4.39 4.03 3gkbB1 THR 241 HB -0.27 0.24 0.25 -0.04 4.32 4.50 3gkbB1 THR 241 HG23 -0.07 0.04 0.01 -0.04 1.22 1.15 3gkbB1 PHE 242 H -0.20 0.34 -0.20 -0.55 8.34 7.73 3gkbB1 PHE 242 HA -0.15 0.10 0.81 -0.75 4.62 4.64 3gkbB1 PHE 242 HB2 -0.28 0.17 0.11 -0.04 3.15 3.11 3gkbB1 PHE 242 HB3 -0.18 -0.06 0.13 -0.04 3.06 2.92 3gkbB1 PHE 242 HD2 -0.50 0.08 0.05 -0.04 7.28 6.87 3gkbB1 PHE 242 HE2 -1.06 -0.05 -0.06 -0.04 7.38 6.16 3gkbB1 PHE 242 HZ -0.12 -0.10 -0.05 -0.04 7.32 7.01 3gkbB1 SER 243 H -0.03 0.42 -0.31 -0.55 8.46 8.00 3gkbB1 SER 243 HA -0.00 0.09 0.80 -0.75 4.49 4.62 3gkbB1 SER 243 HB2 -0.02 0.15 0.09 -0.04 3.95 4.13 3gkbB1 SER 243 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.97 3gkbB1 LEU 244 H -0.07 0.30 -0.39 -0.55 8.37 7.66 3gkbB1 LEU 244 HA -0.04 0.19 0.85 -0.75 4.35 4.59 3gkbB1 LEU 244 HB2 -0.09 0.09 0.14 -0.04 1.64 1.75 3gkbB1 LEU 244 HB3 -0.05 -0.06 0.14 -0.04 1.64 1.62 3gkbB1 LEU 244 HG -0.06 0.06 -0.14 -0.04 1.64 1.46 3gkbB1 LEU 244 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.85 3gkbB1 LEU 244 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 3gkbB1 PRO 245 HA -0.02 0.09 0.26 -0.51 4.44 4.27 3gkbB1 PRO 245 HB2 -0.03 0.03 0.01 -0.04 2.28 2.24 3gkbB1 PRO 245 HB3 -0.03 0.04 0.09 -0.04 2.02 2.09 3gkbB1 PRO 245 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 3gkbB1 PRO 245 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 3gkbB1 PRO 245 HD2 -0.04 0.11 0.24 -0.04 3.68 3.95 3gkbB1 PRO 245 HD3 -0.03 0.19 0.19 -0.04 3.65 3.95 3gkbB1 ALA 246 H -0.05 0.16 -0.15 -0.55 8.40 7.81 3gkbB1 ALA 246 HA -0.02 0.05 0.30 -0.75 4.34 3.92 3gkbB1 ALA 246 HB3 -0.05 0.04 0.06 -0.04 1.41 1.42 3gkbB1 ALA 247 H -0.10 0.30 -0.12 -0.55 8.40 7.93 3gkbB1 ALA 247 HA -0.10 0.34 0.40 -0.75 4.34 4.24 3gkbB1 ALA 247 HB3 -0.25 0.03 0.05 -0.04 1.41 1.20 3gkbB1 GLN 248 H 0.01 0.27 -0.08 -0.55 8.47 8.13 3gkbB1 GLN 248 HA 0.05 0.01 0.54 -0.75 4.36 4.21 3gkbB1 GLN 248 HB2 0.06 0.02 0.11 -0.04 2.15 2.30 3gkbB1 GLN 248 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 3gkbB1 GLN 248 HG2 0.04 0.02 0.02 -0.04 2.40 2.44 3gkbB1 GLN 248 HG3 0.06 0.01 -0.09 -0.04 2.39 2.33 3gkbB1 GLN 248 HE21 0.06 -0.03 0.02 -0.04 6.97 6.98 3gkbB1 GLN 248 HE22 0.07 0.04 0.02 -0.04 7.69 7.78 3gkbB1 GLN 249 H 0.02 0.41 -0.09 -0.55 8.47 8.26 3gkbB1 GLN 249 HA 0.06 -0.01 0.49 -0.75 4.36 4.16 3gkbB1 GLN 249 HB2 0.02 0.11 0.13 -0.04 2.15 2.37 3gkbB1 GLN 249 HB3 0.06 0.12 0.03 -0.04 2.02 2.19 3gkbB1 GLN 249 HG2 0.09 -0.08 0.08 -0.04 2.40 2.45 3gkbB1 GLN 249 HG3 0.04 0.10 0.07 -0.04 2.39 2.56 3gkbB1 GLN 249 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.78 3gkbB1 GLN 249 HE22 0.00 -0.07 0.01 -0.04 7.69 7.59 3gkbB1 LEU 250 H -0.00 0.66 -0.10 -0.55 8.37 8.38 3gkbB1 LEU 250 HA -0.01 0.05 0.49 -0.75 4.35 4.13 3gkbB1 LEU 250 HB2 -0.03 0.15 0.05 -0.04 1.64 1.78 3gkbB1 LEU 250 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.61 3gkbB1 LEU 250 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 3gkbB1 LEU 250 HD13 -0.04 0.05 -0.27 -0.04 0.93 0.64 3gkbB1 LEU 250 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3gkbB1 ILE 251 H 0.01 0.64 0.03 -0.55 8.25 8.38 3gkbB1 ILE 251 HA -0.00 -0.03 0.56 -0.75 4.18 3.95 3gkbB1 ILE 251 HB 0.04 0.08 0.23 -0.04 1.89 2.20 3gkbB1 ILE 251 HG12 0.01 -0.15 0.07 -0.04 1.49 1.39 3gkbB1 ILE 251 HG13 0.00 0.13 0.14 -0.04 1.21 1.44 3gkbB1 ILE 251 HG23 0.04 -0.04 -0.01 -0.04 0.93 0.88 3gkbB1 ILE 251 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.88 3gkbB1 SER 252 H 0.04 0.67 -0.07 -0.55 8.46 8.55 3gkbB1 SER 252 HA 0.04 -0.04 0.41 -0.75 4.49 4.14 3gkbB1 SER 252 HB2 0.06 0.16 0.15 -0.04 3.95 4.27 3gkbB1 SER 252 HB3 0.06 -0.05 -0.00 -0.04 3.93 3.89 3gkbB1 GLY 253 H 0.02 0.54 -0.23 -0.55 8.43 8.21 3gkbB1 GLY 253 HA2 0.02 -0.00 0.43 -0.51 4.01 3.95 3gkbB1 GLY 253 HA3 -0.01 0.14 0.33 -0.51 4.01 3.96 3gkbB1 GLY 254 H -0.00 0.65 -0.17 -0.55 8.43 8.36 3gkbB1 GLY 254 HA2 -0.01 0.03 0.35 -0.51 4.01 3.87 3gkbB1 GLY 254 HA3 -0.01 0.06 0.29 -0.51 4.01 3.83 3gkbB1 LEU 255 H 0.02 0.55 -0.14 -0.55 8.37 8.24 3gkbB1 LEU 255 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 3gkbB1 LEU 255 HB2 0.03 0.16 0.15 -0.04 1.64 1.94 3gkbB1 LEU 255 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 3gkbB1 LEU 255 HG 0.03 0.05 0.01 -0.04 1.64 1.69 3gkbB1 LEU 255 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.74 3gkbB1 LEU 255 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.78 3gkbB1 LYS 256 H 0.02 0.53 -0.16 -0.55 8.42 8.26 3gkbB1 LYS 256 HA 0.02 -0.02 0.35 -0.75 4.32 3.92 3gkbB1 LYS 256 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 3gkbB1 LYS 256 HB3 0.03 0.16 0.15 -0.04 1.79 2.09 3gkbB1 LYS 256 HG2 0.04 0.01 -0.11 -0.04 1.46 1.36 3gkbB1 LYS 256 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 3gkbB1 LYS 256 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 3gkbB1 LYS 256 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 3gkbB1 LYS 256 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 3gkbB1 LYS 256 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 3gkbB1 ASP 257 H 0.01 0.35 -0.42 -0.55 8.40 7.79 3gkbB1 ASP 257 HA 0.01 0.12 0.64 -0.75 4.63 4.65 3gkbB1 ASP 257 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 3gkbB1 ASP 257 HB3 -0.00 -0.08 0.14 -0.04 2.70 2.72 3gkbB1 GLY 258 H 0.01 0.42 -0.31 -0.55 8.43 8.01 3gkbB1 GLY 258 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 3gkbB1 GLY 258 HA3 0.01 0.09 0.73 -0.51 4.01 4.33 3gkbB1 ALA 259 H 0.01 0.65 0.05 -0.55 8.40 8.57 3gkbB1 ALA 259 HA 0.03 -0.02 0.40 -0.75 4.34 3.99 3gkbB1 ALA 259 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 3gkbB1 GLN 260 H 0.03 0.12 0.08 -0.55 8.47 8.15 3gkbB1 GLN 260 HA -0.09 -0.06 0.23 -0.75 4.36 3.69 3gkbB1 GLN 260 HB2 0.02 0.29 -0.05 -0.04 2.15 2.37 3gkbB1 GLN 260 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.01 3gkbB1 GLN 260 HG2 0.11 -0.00 -0.10 -0.04 2.40 2.37 3gkbB1 GLN 260 HG3 0.12 0.02 -0.42 -0.04 2.39 2.07 3gkbB1 GLN 260 HE21 0.05 -0.19 0.01 -0.04 6.97 6.80 3gkbB1 GLN 260 HE22 0.02 0.18 -0.02 -0.04 7.69 7.83 3gkbB1 THR 261 H -0.02 0.31 -0.31 -0.55 8.28 7.72 3gkbB1 THR 261 HA -0.02 0.20 0.68 -0.75 4.39 4.50 3gkbB1 THR 261 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 3gkbB1 THR 261 HG23 0.01 0.06 -0.16 -0.04 1.22 1.09 3gkbB1 PRO 262 HA 0.17 0.05 0.32 -0.51 4.44 4.47 3gkbB1 PRO 262 HB2 0.08 0.02 0.09 -0.04 2.28 2.44 3gkbB1 PRO 262 HB3 0.18 0.06 0.07 -0.04 2.02 2.29 3gkbB1 PRO 262 HG2 0.06 0.08 0.10 -0.04 2.03 2.22 3gkbB1 PRO 262 HG3 0.09 0.16 0.04 -0.04 2.03 2.27 3gkbB1 PRO 262 HD2 0.03 0.12 0.19 -0.04 3.68 3.99 3gkbB1 PRO 262 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 3gkbB1 ALA 263 H 0.05 0.14 -0.13 -0.55 8.40 7.92 3gkbB1 ALA 263 HA 0.07 0.09 0.41 -0.75 4.34 4.15 3gkbB1 ALA 263 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 3gkbB1 GLY 264 H 0.03 0.10 -0.25 -0.55 8.43 7.76 3gkbB1 GLY 264 HA2 0.03 0.10 0.33 -0.51 4.01 3.96 3gkbB1 GLY 264 HA3 0.02 0.30 0.11 -0.51 4.01 3.93 3gkbB1 GLU 265 H 0.02 0.57 -0.13 -0.55 8.60 8.52 3gkbB1 GLU 265 HA 0.05 0.01 0.45 -0.75 4.29 4.04 3gkbB1 GLU 265 HB2 -0.26 0.11 -0.01 -0.04 2.09 1.88 3gkbB1 GLU 265 HB3 -0.33 -0.02 -0.01 -0.04 1.99 1.59 3gkbB1 GLU 265 HG2 -0.10 -0.04 0.03 -0.04 2.34 2.19 3gkbB1 GLU 265 HG3 -0.44 -0.01 -0.12 -0.04 2.34 1.72 3gkbB1 ARG 266 H 0.16 0.35 -0.40 -0.55 8.46 8.02 3gkbB1 ARG 266 HA 0.23 0.01 0.24 -0.75 4.34 4.06 3gkbB1 ARG 266 HB2 0.13 0.07 0.12 -0.04 1.90 2.18 3gkbB1 ARG 266 HB3 0.08 0.07 0.11 -0.04 1.80 2.03 3gkbB1 ARG 266 HG2 0.03 -0.02 -0.15 -0.04 1.67 1.50 3gkbB1 ARG 266 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 3gkbB1 ARG 266 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 3gkbB1 ARG 266 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3gkbB1 ASP 267 H 0.07 0.28 -0.29 -0.55 8.40 7.92 3gkbB1 ASP 267 HA 0.05 0.16 0.81 -0.75 4.63 4.90 3gkbB1 ASP 267 HB2 0.03 0.07 -0.00 -0.04 2.71 2.77 3gkbB1 ASP 267 HB3 0.03 0.07 0.15 -0.04 2.70 2.91 3gkbB1 LEU 268 H 0.09 0.43 -0.25 -0.55 8.37 8.09 3gkbB1 LEU 268 HA 0.04 0.21 0.37 -0.75 4.35 4.21 3gkbB1 LEU 268 HB2 0.08 0.09 0.13 -0.04 1.64 1.90 3gkbB1 LEU 268 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 3gkbB1 LEU 268 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 3gkbB1 LEU 268 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 3gkbB1 LEU 268 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 3gkbB1 GLU 269 H 0.04 0.09 -0.28 -0.55 8.60 7.91 3gkbB1 GLU 269 HA 0.02 0.10 0.39 -0.75 4.29 4.04 3gkbB1 GLU 269 HB2 0.03 -0.08 0.09 -0.04 2.09 2.09 3gkbB1 GLU 269 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 3gkbB1 GLU 269 HG2 0.05 0.04 0.10 -0.04 2.34 2.50 3gkbB1 GLU 269 HG3 0.05 0.07 0.04 -0.04 2.34 2.47 3gkbB1 GLY 270 H 0.02 0.07 -0.14 -0.55 8.43 7.83 3gkbB1 GLY 270 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 3gkbB1 GLY 270 HA3 0.01 0.06 0.29 -0.51 4.01 3.87 3gkbB1 LEU 271 H 0.01 0.49 -0.14 -0.55 8.37 8.19 3gkbB1 LEU 271 HA -0.00 0.03 0.42 -0.75 4.35 4.05 3gkbB1 LEU 271 HB2 0.01 0.04 0.08 -0.04 1.64 1.74 3gkbB1 LEU 271 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 3gkbB1 LEU 271 HG -0.00 -0.04 -0.20 -0.04 1.64 1.35 3gkbB1 LEU 271 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 3gkbB1 LEU 271 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 3gkbB1 MET 272 H -0.00 0.65 -0.08 -0.55 8.47 8.49 3gkbB1 MET 272 HA -0.02 0.00 0.42 -0.75 4.52 4.17 3gkbB1 MET 272 HB2 -0.01 0.07 0.15 -0.04 2.15 2.31 3gkbB1 MET 272 HB3 -0.02 0.12 0.04 -0.04 2.03 2.13 3gkbB1 MET 272 HG2 -0.02 0.14 0.05 -0.04 2.63 2.76 3gkbB1 MET 272 HG3 -0.04 -0.09 -0.08 -0.04 2.56 2.30 3gkbB1 MET 272 HE3 -0.03 0.05 -0.04 -0.04 2.10 2.05 3gkbB1 ARG 273 H -0.01 0.50 -0.11 -0.55 8.46 8.30 3gkbB1 ARG 273 HA -0.01 0.06 0.58 -0.75 4.34 4.21 3gkbB1 ARG 273 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 3gkbB1 ARG 273 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 3gkbB1 ARG 273 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 3gkbB1 ARG 273 HG3 0.00 0.20 0.08 -0.04 1.67 1.91 3gkbB1 ARG 273 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.08 3gkbB1 ARG 273 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3gkbB1 SER 274 H -0.02 0.53 -0.12 -0.55 8.46 8.31 3gkbB1 SER 274 HA -0.03 0.02 0.55 -0.75 4.49 4.28 3gkbB1 SER 274 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.90 3gkbB1 SER 274 HB3 -0.01 0.00 0.12 -0.04 3.93 3.99 3gkbB1 VAL 275 H -0.04 0.60 -0.04 -0.55 8.24 8.21 3gkbB1 VAL 275 HA -0.12 0.00 0.56 -0.75 4.13 3.82 3gkbB1 VAL 275 HB -0.04 0.12 0.15 -0.04 2.12 2.31 3gkbB1 VAL 275 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.74 3gkbB1 VAL 275 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.82 3gkbB1 ALA 276 H -0.04 0.57 -0.14 -0.55 8.40 8.25 3gkbB1 ALA 276 HA -0.03 -0.01 0.47 -0.75 4.34 4.03 3gkbB1 ALA 276 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 3gkbB1 ARG 277 H -0.03 0.57 -0.05 -0.55 8.46 8.39 3gkbB1 ARG 277 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 3gkbB1 ARG 277 HB2 -0.03 0.04 0.21 -0.04 1.90 2.09 3gkbB1 ARG 277 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.68 3gkbB1 ARG 277 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 3gkbB1 ARG 277 HG3 -0.01 0.12 0.05 -0.04 1.67 1.78 3gkbB1 ARG 277 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3gkbB1 ARG 277 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3gkbB1 GLU 278 H -0.09 0.49 -0.24 -0.55 8.60 8.22 3gkbB1 GLU 278 HA -0.05 -0.01 0.47 -0.75 4.29 3.94 3gkbB1 GLU 278 HB2 -0.29 0.09 0.22 -0.04 2.09 2.06 3gkbB1 GLU 278 HB3 -0.55 -0.11 0.03 -0.04 1.99 1.32 3gkbB1 GLU 278 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.21 3gkbB1 GLU 278 HG3 -0.08 0.12 0.07 -0.04 2.34 2.41 3gkbB1 GLY 279 H -0.10 0.49 -0.11 -0.55 8.43 8.17 3gkbB1 GLY 279 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 3gkbB1 GLY 279 HA3 0.03 0.03 0.17 -0.51 4.01 3.72 3gkbB1 HIS 280 H -0.17 0.03 -0.14 -0.55 8.41 7.58 3gkbB1 HIS 280 HA -0.18 0.08 0.42 -0.75 4.63 4.20 3gkbB1 HIS 280 HB2 -0.04 -0.04 0.05 -0.04 3.26 3.19 3gkbB1 HIS 280 HB3 -0.08 -0.02 0.02 -0.04 3.20 3.08 3gkbB1 HIS 280 HD2 -0.07 0.18 -0.15 -0.04 6.97 6.89 3gkbB1 HIS 280 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 3gkbB1 HIS 281 H -0.25 0.30 0.27 -0.55 8.41 8.18 3gkbB1 HIS 281 HA -0.03 0.02 0.30 -0.75 4.63 4.16 3gkbB1 HIS 281 HB2 -0.06 -0.14 0.18 -0.04 3.26 3.21 3gkbB1 HIS 281 HB3 -0.01 0.13 0.13 -0.04 3.20 3.40 3gkbB1 HIS 281 HD2 -0.49 0.22 -0.22 -0.04 6.97 6.44 3gkbB1 HIS 281 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 3gkbB1 HIS 282 H 0.16 0.09 0.14 -0.55 8.41 8.25 3gkbB1 HIS 282 HA -0.10 0.11 0.50 -0.75 4.63 4.39 3gkbB1 HIS 282 HB2 -0.09 -0.00 0.09 -0.04 3.26 3.22 3gkbB1 HIS 282 HB3 -0.64 -0.01 -0.02 -0.04 3.20 2.49 3gkbB1 HIS 282 HD2 0.05 -0.00 0.01 -0.04 6.97 6.98 3gkbB1 HIS 282 HE1 0.08 0.01 -0.02 -0.04 7.75 7.77 3gkbB1 HIS 283 H -0.14 0.21 0.09 -0.55 8.41 8.03 3gkbB1 HIS 283 HA -0.02 0.13 0.84 -0.75 4.63 4.83 3gkbB1 HIS 283 HB2 -0.04 0.01 0.20 -0.04 3.26 3.39 3gkbB1 HIS 283 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 3gkbB1 HIS 283 HD2 -0.11 -0.02 0.02 -0.04 6.97 6.82 3gkbB1 HIS 283 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 3gkbB1 HIS 284 H 0.06 0.18 0.04 -0.55 8.41 8.15 3gkbB1 HIS 284 HA 0.10 0.26 0.74 -0.75 4.63 4.97 3gkbB1 HIS 284 HB2 0.04 0.00 0.06 -0.04 3.26 3.33 3gkbB1 HIS 284 HB3 0.03 0.03 0.17 -0.04 3.20 3.38 3gkbB1 HIS 284 HD2 -0.00 0.03 -0.07 -0.04 6.97 6.89 3gkbB1 HIS 284 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 3gkbB1 HIS 285 H 0.23 0.06 -0.32 -0.55 8.41 7.83 3gkbB1 HIS 285 HA 0.07 0.09 0.20 -0.75 4.63 4.23 3gkbB1 HIS 285 HB2 0.06 -0.00 0.04 -0.04 3.26 3.32 3gkbB1 HIS 285 HB3 0.06 0.03 0.01 -0.04 3.20 3.26 3gkbB1 HIS 285 HD2 0.03 -0.00 0.02 -0.04 6.97 6.97 3gkbB1 HIS 285 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73