============================================================================= 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. PHE 6 1.000 -0.036 16.672 25.532 -99.200 -91.000 HIS 23 0.900 5.818 19.732 39.806 -99.200 -91.000 HIS 33 0.900 -5.933 9.646 30.496 -99.200 -91.000 HIS 39 0.900 -3.676 4.032 36.085 -99.200 -91.000 TRP 43 1.040 0.335 8.715 37.669 -99.200 -91.000 TRP6 43 1.020 0.719 10.953 37.015 -99.200 -91.000 HIS 46 0.900 -1.292 6.837 44.932 -99.200 -91.000 PHE 54 1.000 2.612 15.501 37.392 -99.200 -91.000 TYR 57 0.840 -5.318 18.183 29.638 -99.200 -91.000 PHE 64 1.000 -4.654 16.120 12.446 -99.200 -91.000 PHE 78 1.000 -1.491 22.905 31.767 -99.200 -91.000 PHE 96 1.000 7.977 -9.624 7.484 -99.200 -91.000 TRP 104 1.040 3.063 -2.565 9.142 -99.200 -91.000 TRP6 104 1.020 5.433 -2.817 9.182 -99.200 -91.000 PHE 116 1.000 0.289 15.103 9.808 -99.200 -91.000 PHE 122 1.000 0.036 20.050 21.737 -99.200 -91.000 PHE 131 1.000 11.907 27.612 24.484 -99.200 -91.000 PHE 147 1.000 13.882 -13.588 16.537 -99.200 -91.000 TYR 152 0.840 9.102 -0.340 20.062 -99.200 -91.000 HIS 160 0.900 17.532 10.938 14.621 -99.200 -91.000 PHE 162 1.000 7.984 14.464 13.060 -99.200 -91.000 TYR 184 0.840 15.812 -4.262 26.120 -99.200 -91.000 PHE 216 1.000 21.827 19.784 28.691 -99.200 -91.000 PHE 224 1.000 25.597 24.930 17.998 -99.200 -91.000 HIS 237 0.900 23.564 0.440 17.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gk3A1 ALA 3 HA -0.00 -0.05 0.19 -0.75 4.34 3.73 3gk3A1 ALA 3 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 3gk3A1 LYS 4 H 0.01 0.05 0.11 -0.55 8.42 8.03 3gk3A1 LYS 4 HA -0.01 0.06 0.41 -0.75 4.32 4.03 3gk3A1 LYS 4 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 3gk3A1 LYS 4 HB3 0.04 -0.06 0.07 -0.04 1.79 1.80 3gk3A1 LYS 4 HG2 0.02 -0.00 0.25 -0.04 1.46 1.69 3gk3A1 LYS 4 HG3 -0.01 0.05 0.18 -0.04 1.46 1.64 3gk3A1 LYS 4 HD2 0.03 -0.07 0.04 -0.04 1.69 1.65 3gk3A1 LYS 4 HD3 0.06 -0.18 0.02 -0.04 1.68 1.53 3gk3A1 LYS 4 HE2 -0.03 0.03 -0.45 -0.04 2.99 2.50 3gk3A1 LYS 4 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 3gk3A1 ARG 5 H -0.01 0.16 0.18 -0.55 8.46 8.23 3gk3A1 ARG 5 HA -0.00 0.14 0.83 -0.75 4.34 4.56 3gk3A1 ARG 5 HB2 -0.03 0.02 0.11 -0.04 1.90 1.95 3gk3A1 ARG 5 HB3 0.02 -0.03 -0.17 -0.04 1.80 1.58 3gk3A1 ARG 5 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 3gk3A1 ARG 5 HG3 -0.14 0.07 -0.02 -0.04 1.67 1.54 3gk3A1 ARG 5 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.06 3gk3A1 ARG 5 HD3 0.04 0.03 -0.09 -0.04 3.22 3.15 3gk3A1 VAL 6 H 0.03 0.09 0.19 -0.55 8.24 8.00 3gk3A1 VAL 6 HA 0.02 0.34 0.78 -0.75 4.13 4.51 3gk3A1 VAL 6 HB -0.01 -0.15 0.09 -0.04 2.12 2.01 3gk3A1 VAL 6 HG13 -0.30 0.00 -0.09 -0.04 0.97 0.54 3gk3A1 VAL 6 HG23 0.16 0.05 -0.03 -0.04 0.95 1.09 3gk3A1 ALA 7 H -0.03 0.74 0.43 -0.55 8.40 8.99 3gk3A1 ALA 7 HA -0.05 0.28 1.09 -0.75 4.34 4.91 3gk3A1 ALA 7 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 3gk3A1 PHE 8 H -0.07 0.58 0.34 -0.55 8.34 8.64 3gk3A1 PHE 8 HA -0.22 0.35 0.93 -0.75 4.62 4.92 3gk3A1 PHE 8 HB2 -0.47 0.07 -0.08 -0.04 3.15 2.64 3gk3A1 PHE 8 HB3 -0.58 0.02 0.12 -0.04 3.06 2.58 3gk3A1 PHE 8 HD2 -0.46 0.04 -0.21 -0.04 7.28 6.61 3gk3A1 PHE 8 HE2 0.01 -0.01 -0.26 -0.04 7.38 7.08 3gk3A1 PHE 8 HZ -0.02 -0.08 -0.17 -0.04 7.32 7.01 3gk3A1 VAL 9 H -0.33 0.69 0.33 -0.55 8.24 8.38 3gk3A1 VAL 9 HA -0.31 0.19 0.99 -0.75 4.13 4.25 3gk3A1 VAL 9 HB -0.20 -0.04 0.16 -0.04 2.12 2.01 3gk3A1 VAL 9 HG13 -0.15 0.02 -0.13 -0.04 0.97 0.68 3gk3A1 VAL 9 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.68 3gk3A1 THR 10 H -0.41 0.47 0.33 -0.55 8.28 8.12 3gk3A1 THR 10 HA -0.44 0.03 0.70 -0.75 4.39 3.93 3gk3A1 THR 10 HB -0.18 -0.03 0.11 -0.04 4.32 4.17 3gk3A1 THR 10 HG23 -0.40 0.08 -0.02 -0.04 1.22 0.83 3gk3A1 GLY 11 H -0.17 0.18 0.12 -0.55 8.43 8.01 3gk3A1 GLY 11 HA2 -0.14 -0.00 0.39 -0.51 4.01 3.75 3gk3A1 GLY 11 HA3 -0.13 0.07 0.51 -0.51 4.01 3.95 3gk3A1 GLY 12 H -0.24 0.21 -0.05 -0.55 8.43 7.81 3gk3A1 GLY 12 HA2 -0.22 0.08 -0.03 -0.51 4.01 3.33 3gk3A1 GLY 12 HA3 -0.29 0.14 0.29 -0.51 4.01 3.64 3gk3A1 MET 13 H -0.34 -0.02 -0.75 -0.55 8.47 6.81 3gk3A1 MET 13 HA -0.89 0.27 0.78 -0.75 4.52 3.93 3gk3A1 MET 13 HB2 -0.59 -0.11 -0.09 -0.04 2.15 1.32 3gk3A1 MET 13 HB3 -1.01 0.01 0.04 -0.04 2.03 1.04 3gk3A1 MET 13 HG2 -2.85 0.14 -0.17 -0.04 2.63 -0.28 3gk3A1 MET 13 HG3 -0.93 -0.05 -0.48 -0.04 2.56 1.07 3gk3A1 MET 13 HE3 -0.63 -0.04 -0.14 -0.04 2.10 1.25 3gk3A1 GLY 14 H -0.19 0.42 0.13 -0.55 8.43 8.24 3gk3A1 GLY 14 HA2 -0.06 0.13 0.63 -0.51 4.01 4.20 3gk3A1 GLY 14 HA3 -0.07 0.02 0.38 -0.51 4.01 3.83 3gk3A1 GLY 15 H 0.01 0.11 0.15 -0.55 8.43 8.15 3gk3A1 GLY 15 HA2 0.05 0.15 0.47 -0.51 4.01 4.16 3gk3A1 GLY 15 HA3 0.03 -0.04 0.41 -0.51 4.01 3.90 3gk3A1 LEU 16 H 0.00 0.06 -0.13 -0.55 8.37 7.76 3gk3A1 LEU 16 HA 0.02 0.06 0.21 -0.75 4.35 3.88 3gk3A1 LEU 16 HB2 0.02 -0.02 0.02 -0.04 1.64 1.62 3gk3A1 LEU 16 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 3gk3A1 LEU 16 HG -0.00 0.06 -0.33 -0.04 1.64 1.32 3gk3A1 LEU 16 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 3gk3A1 LEU 16 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3gk3A1 GLY 17 H -0.04 -0.04 -0.19 -0.55 8.43 7.61 3gk3A1 GLY 17 HA2 -0.07 0.06 0.26 -0.51 4.01 3.75 3gk3A1 GLY 17 HA3 -0.11 0.27 0.22 -0.51 4.01 3.88 3gk3A1 ALA 18 H -0.03 0.79 -0.36 -0.55 8.40 8.24 3gk3A1 ALA 18 HA 0.06 0.18 0.32 -0.75 4.34 4.15 3gk3A1 ALA 18 HB3 0.26 -0.01 -0.07 -0.04 1.41 1.55 3gk3A1 ALA 19 H 0.06 0.46 -0.21 -0.55 8.40 8.15 3gk3A1 ALA 19 HA 0.09 0.02 0.31 -0.75 4.34 3.99 3gk3A1 ALA 19 HB3 0.05 -0.00 -0.13 -0.04 1.41 1.29 3gk3A1 ILE 20 H 0.03 0.52 -0.34 -0.55 8.25 7.91 3gk3A1 ILE 20 HA 0.05 -0.01 0.29 -0.75 4.18 3.75 3gk3A1 ILE 20 HB -0.02 0.16 0.11 -0.04 1.89 2.10 3gk3A1 ILE 20 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 3gk3A1 ILE 20 HG13 0.01 0.03 -0.07 -0.04 1.21 1.14 3gk3A1 ILE 20 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 3gk3A1 ILE 20 HD13 -0.02 -0.05 -0.24 -0.04 0.88 0.53 3gk3A1 SER 21 H 0.01 0.52 -0.06 -0.55 8.46 8.39 3gk3A1 SER 21 HA 0.10 0.01 0.33 -0.75 4.49 4.18 3gk3A1 SER 21 HB2 -0.12 0.09 0.09 -0.04 3.95 3.97 3gk3A1 SER 21 HB3 -0.19 -0.02 -0.02 -0.04 3.93 3.66 3gk3A1 ARG 22 H 0.16 0.51 -0.26 -0.55 8.46 8.32 3gk3A1 ARG 22 HA 0.36 0.04 0.36 -0.75 4.34 4.35 3gk3A1 ARG 22 HB2 0.14 0.08 0.09 -0.04 1.90 2.16 3gk3A1 ARG 22 HB3 0.14 -0.01 -0.03 -0.04 1.80 1.85 3gk3A1 ARG 22 HG2 0.23 0.00 -0.03 -0.04 1.67 1.83 3gk3A1 ARG 22 HG3 0.22 0.12 0.01 -0.04 1.67 1.98 3gk3A1 ARG 22 HD2 0.11 -0.06 -0.10 -0.04 3.22 3.12 3gk3A1 ARG 22 HD3 0.08 0.01 -0.05 -0.04 3.22 3.21 3gk3A1 ARG 23 H 0.12 0.45 -0.18 -0.55 8.46 8.30 3gk3A1 ARG 23 HA 0.10 0.01 0.31 -0.75 4.34 4.01 3gk3A1 ARG 23 HB2 0.08 0.09 0.12 -0.04 1.90 2.15 3gk3A1 ARG 23 HB3 0.08 0.02 -0.14 -0.04 1.80 1.71 3gk3A1 ARG 23 HG2 0.08 -0.02 -0.02 -0.04 1.67 1.67 3gk3A1 ARG 23 HG3 0.06 -0.19 -0.26 -0.04 1.67 1.25 3gk3A1 ARG 23 HD2 0.07 0.01 -0.13 -0.04 3.22 3.13 3gk3A1 ARG 23 HD3 0.07 0.04 -0.03 -0.04 3.22 3.26 3gk3A1 LEU 24 H 0.14 0.47 -0.27 -0.55 8.37 8.17 3gk3A1 LEU 24 HA 0.08 0.07 0.35 -0.75 4.35 4.10 3gk3A1 LEU 24 HB2 0.13 0.05 0.04 -0.04 1.64 1.82 3gk3A1 LEU 24 HB3 0.09 -0.01 -0.10 -0.04 1.64 1.58 3gk3A1 LEU 24 HG 0.07 0.09 -0.07 -0.04 1.64 1.69 3gk3A1 LEU 24 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 3gk3A1 LEU 24 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 3gk3A1 HIS 25 H 0.31 0.56 -0.07 -0.55 8.41 8.67 3gk3A1 HIS 25 HA 0.09 0.35 0.62 -0.75 4.63 4.94 3gk3A1 HIS 25 HB2 0.20 -0.03 0.13 -0.04 3.26 3.51 3gk3A1 HIS 25 HB3 0.16 0.08 0.22 -0.04 3.20 3.62 3gk3A1 HIS 25 HD2 -0.09 0.04 0.08 -0.04 6.97 6.95 3gk3A1 HIS 25 HE1 -0.08 0.20 0.09 -0.04 7.75 7.92 3gk3A1 ASP 26 H 0.21 0.60 -0.09 -0.55 8.40 8.58 3gk3A1 ASP 26 HA 0.03 0.03 0.29 -0.75 4.63 4.22 3gk3A1 ASP 26 HB2 0.09 0.06 0.02 -0.04 2.71 2.84 3gk3A1 ASP 26 HB3 0.06 -0.07 0.09 -0.04 2.70 2.75 3gk3A1 ALA 27 H 0.05 0.17 -0.93 -0.55 8.40 7.14 3gk3A1 ALA 27 HA 0.02 0.08 0.80 -0.75 4.34 4.49 3gk3A1 ALA 27 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 3gk3A1 GLY 28 H -0.05 0.49 0.02 -0.55 8.43 8.34 3gk3A1 GLY 28 HA2 -0.10 -0.00 0.24 -0.51 4.01 3.64 3gk3A1 GLY 28 HA3 -0.04 0.09 0.72 -0.51 4.01 4.27 3gk3A1 MET 29 H -0.00 0.31 0.24 -0.55 8.47 8.48 3gk3A1 MET 29 HA 0.02 0.14 0.72 -0.75 4.52 4.65 3gk3A1 MET 29 HB2 0.07 -0.04 -0.18 -0.04 2.15 1.97 3gk3A1 MET 29 HB3 0.06 0.05 -0.06 -0.04 2.03 2.04 3gk3A1 MET 29 HG2 0.02 -0.01 -0.11 -0.04 2.63 2.49 3gk3A1 MET 29 HG3 0.03 0.03 -0.09 -0.04 2.56 2.50 3gk3A1 MET 29 HE3 0.04 0.01 -0.13 -0.04 2.10 1.99 3gk3A1 ALA 30 H 0.08 0.23 0.17 -0.55 8.40 8.34 3gk3A1 ALA 30 HA 0.21 0.08 0.77 -0.75 4.34 4.64 3gk3A1 ALA 30 HB3 0.32 -0.00 0.07 -0.04 1.41 1.75 3gk3A1 VAL 31 H 0.35 0.22 0.20 -0.55 8.24 8.47 3gk3A1 VAL 31 HA 0.08 0.26 1.20 -0.75 4.13 4.91 3gk3A1 VAL 31 HB 0.60 -0.02 0.11 -0.04 2.12 2.78 3gk3A1 VAL 31 HG13 0.22 -0.05 -0.17 -0.04 0.97 0.93 3gk3A1 VAL 31 HG23 0.25 0.08 -0.29 -0.04 0.95 0.95 3gk3A1 ALA 32 H -0.08 0.77 0.45 -0.55 8.40 8.99 3gk3A1 ALA 32 HA 0.37 0.29 1.15 -0.75 4.34 5.39 3gk3A1 ALA 32 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.31 3gk3A1 VAL 33 H 0.38 0.59 0.42 -0.55 8.24 9.08 3gk3A1 VAL 33 HA -0.12 0.23 1.06 -0.75 4.13 4.54 3gk3A1 VAL 33 HB -0.27 -0.15 0.01 -0.04 2.12 1.67 3gk3A1 VAL 33 HG13 -0.19 0.04 -0.22 -0.04 0.97 0.55 3gk3A1 VAL 33 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.81 3gk3A1 SER 34 H -0.20 0.26 0.46 -0.55 8.46 8.44 3gk3A1 SER 34 HA 0.16 0.42 0.92 -0.75 4.49 5.24 3gk3A1 SER 34 HB2 0.16 0.13 0.03 -0.04 3.95 4.22 3gk3A1 SER 34 HB3 -0.39 0.08 -0.01 -0.04 3.93 3.57 3gk3A1 HIS 35 H -0.30 0.68 0.48 -0.55 8.41 8.73 3gk3A1 HIS 35 HA -0.14 -0.04 0.58 -0.75 4.63 4.28 3gk3A1 HIS 35 HB2 -0.21 -0.10 0.09 -0.04 3.26 3.01 3gk3A1 HIS 35 HB3 -0.23 0.13 -0.25 -0.04 3.20 2.81 3gk3A1 HIS 35 HD2 -0.04 -0.03 -0.27 -0.04 6.97 6.59 3gk3A1 HIS 35 HE1 -0.02 0.12 -0.10 -0.04 7.75 7.70 3gk3A1 SER 36 H 0.01 0.12 0.10 -0.55 8.46 8.14 3gk3A1 SER 36 HA -0.02 0.19 0.58 -0.75 4.49 4.49 3gk3A1 SER 36 HB2 -0.01 0.03 0.24 -0.04 3.95 4.16 3gk3A1 SER 36 HB3 -0.04 0.13 0.17 -0.04 3.93 4.15 3gk3A1 GLU 37 H 0.56 0.11 -0.07 -0.55 8.60 8.65 3gk3A1 GLU 37 HA 0.01 0.22 0.90 -0.75 4.29 4.66 3gk3A1 ARG 38 H 0.02 0.12 0.15 -0.55 8.46 8.20 3gk3A1 ARG 38 HA 0.04 0.16 0.43 -0.75 4.34 4.21 3gk3A1 ASN 39 H 0.03 0.21 0.16 -0.55 8.53 8.38 3gk3A1 ASN 39 HA -0.02 0.08 0.31 -0.75 4.76 4.38 3gk3A1 ASN 39 HB2 0.02 0.02 0.16 -0.04 2.88 3.04 3gk3A1 ASN 39 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 3gk3A1 ASN 39 HD21 0.01 0.07 -0.00 -0.04 7.03 7.07 3gk3A1 ASN 39 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 3gk3A1 ASP 40 H 0.03 0.06 -0.28 -0.55 8.40 7.66 3gk3A1 ASP 40 HA 0.03 0.12 0.38 -0.75 4.63 4.40 3gk3A1 ASP 40 HB2 0.05 -0.16 0.07 -0.04 2.71 2.63 3gk3A1 ASP 40 HB3 0.03 0.09 -0.07 -0.04 2.70 2.71 3gk3A1 HIS 41 H 0.12 0.09 -0.10 -0.55 8.41 7.97 3gk3A1 HIS 41 HA 0.04 0.07 0.33 -0.75 4.63 4.32 3gk3A1 HIS 41 HB2 0.00 -0.03 0.11 -0.04 3.26 3.31 3gk3A1 HIS 41 HB3 -0.04 0.04 0.08 -0.04 3.20 3.25 3gk3A1 HIS 41 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 3gk3A1 HIS 41 HE1 0.11 0.06 -0.03 -0.04 7.75 7.84 3gk3A1 VAL 42 H -0.00 0.39 -0.34 -0.55 8.24 7.74 3gk3A1 VAL 42 HA -0.04 -0.01 0.09 -0.75 4.13 3.41 3gk3A1 VAL 42 HB -0.11 0.06 0.01 -0.04 2.12 2.04 3gk3A1 VAL 42 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.60 3gk3A1 VAL 42 HG23 -0.69 0.02 -0.24 -0.04 0.95 -0.00 3gk3A1 SER 43 H 0.04 0.74 -0.04 -0.55 8.46 8.65 3gk3A1 SER 43 HA 0.06 0.04 0.33 -0.75 4.49 4.16 3gk3A1 SER 43 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 3gk3A1 SER 43 HB3 0.02 0.19 0.19 -0.04 3.93 4.29 3gk3A1 THR 44 H 0.07 0.51 -0.15 -0.55 8.28 8.16 3gk3A1 THR 44 HA -0.10 0.04 0.42 -0.75 4.39 3.99 3gk3A1 THR 44 HB 0.07 0.08 0.07 -0.04 4.32 4.50 3gk3A1 THR 44 HG23 -0.13 -0.02 -0.01 -0.04 1.22 1.02 3gk3A1 TRP 45 H 0.33 0.50 -0.14 -0.55 7.97 8.11 3gk3A1 TRP 45 HA 0.14 0.00 0.41 -0.75 4.62 4.41 3gk3A1 TRP 45 HB2 0.21 -0.02 0.08 -0.04 3.23 3.46 3gk3A1 TRP 45 HB3 0.05 0.09 0.13 -0.04 3.23 3.45 3gk3A1 TRP 45 HD1 0.14 -0.03 0.01 -0.04 7.22 7.30 3gk3A1 TRP 45 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 3gk3A1 TRP 45 HE3 0.04 0.05 -0.24 -0.04 7.59 7.40 3gk3A1 TRP 45 HZ2 -0.20 -0.01 0.01 -0.04 7.44 7.20 3gk3A1 TRP 45 HZ3 -0.07 0.01 -0.16 -0.04 7.13 6.87 3gk3A1 TRP 45 HH2 -1.39 0.04 -0.08 -0.04 7.19 5.72 3gk3A1 LEU 46 H 0.34 0.63 -0.06 -0.55 8.37 8.74 3gk3A1 LEU 46 HA 0.15 -0.01 0.37 -0.75 4.35 4.11 3gk3A1 LEU 46 HB2 0.15 0.10 0.23 -0.04 1.64 2.08 3gk3A1 LEU 46 HB3 0.08 0.02 -0.00 -0.04 1.64 1.70 3gk3A1 LEU 46 HG 0.16 0.08 0.04 -0.04 1.64 1.89 3gk3A1 LEU 46 HD13 0.52 -0.04 -0.10 -0.04 0.93 1.27 3gk3A1 LEU 46 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.85 3gk3A1 MET 47 H -0.08 0.27 -0.54 -0.55 8.47 7.57 3gk3A1 MET 47 HA -0.08 0.05 0.39 -0.75 4.52 4.13 3gk3A1 HIS 48 H -0.36 0.53 0.14 -0.55 8.41 8.18 3gk3A1 HIS 48 HA -0.10 0.03 0.52 -0.75 4.63 4.33 3gk3A1 HIS 48 HB2 -0.23 0.11 0.14 -0.04 3.26 3.24 3gk3A1 HIS 48 HB3 -0.15 -0.02 0.01 -0.04 3.20 3.00 3gk3A1 HIS 48 HD2 -0.05 0.01 0.03 -0.04 6.97 6.91 3gk3A1 HIS 48 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.61 3gk3A1 GLU 49 H -0.28 0.46 -0.33 -0.55 8.60 7.90 3gk3A1 GLU 49 HA -0.21 0.02 0.50 -0.75 4.29 3.85 3gk3A1 GLU 49 HB2 -0.26 0.12 0.12 -0.04 2.09 2.02 3gk3A1 GLU 49 HB3 -0.17 0.03 -0.01 -0.04 1.99 1.80 3gk3A1 GLU 49 HG2 -1.46 0.15 -0.01 -0.04 2.34 0.98 3gk3A1 GLU 49 HG3 -1.40 -0.06 -0.07 -0.04 2.34 0.76 3gk3A1 ARG 50 H -0.12 0.37 -0.13 -0.55 8.46 8.02 3gk3A1 ARG 50 HA -0.13 0.07 0.44 -0.75 4.34 3.97 3gk3A1 ASP 51 H -0.06 0.45 -0.16 -0.55 8.40 8.09 3gk3A1 ASP 51 HA -0.03 0.01 0.46 -0.75 4.63 4.32 3gk3A1 ASP 51 HB2 0.01 0.19 0.14 -0.04 2.71 3.00 3gk3A1 ASP 51 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.63 3gk3A1 ALA 52 H -0.08 0.26 -0.78 -0.55 8.40 7.26 3gk3A1 ALA 52 HA -0.04 0.10 0.69 -0.75 4.34 4.34 3gk3A1 ALA 52 HB3 -0.07 0.00 0.10 -0.04 1.41 1.41 3gk3A1 GLY 53 H -0.08 0.22 -0.34 -0.55 8.43 7.68 3gk3A1 GLY 53 HA2 -0.05 0.03 0.26 -0.51 4.01 3.74 3gk3A1 GLY 53 HA3 -0.03 0.10 0.65 -0.51 4.01 4.22 3gk3A1 ARG 54 H -0.20 0.47 0.11 -0.55 8.46 8.29 3gk3A1 ARG 54 HA -0.51 0.15 0.75 -0.75 4.34 3.97 3gk3A1 ARG 54 HB2 -0.48 -0.01 0.02 -0.04 1.90 1.39 3gk3A1 ARG 54 HB3 -1.37 -0.02 -0.13 -0.04 1.80 0.24 3gk3A1 ARG 54 HG2 -0.63 0.11 -0.11 -0.04 1.67 1.00 3gk3A1 ARG 54 HG3 -0.21 0.03 -0.43 -0.04 1.67 1.02 3gk3A1 ARG 54 HD2 -0.06 -0.09 -0.06 -0.04 3.22 2.97 3gk3A1 ARG 54 HD3 -0.26 0.01 -0.03 -0.04 3.22 2.90 3gk3A1 ASP 55 H -0.21 0.22 0.03 -0.55 8.40 7.91 3gk3A1 ASP 55 HA -0.15 0.13 0.84 -0.75 4.63 4.69 3gk3A1 ASP 55 HB2 -0.04 -0.00 0.06 -0.04 2.71 2.68 3gk3A1 ASP 55 HB3 -0.00 0.01 0.18 -0.04 2.70 2.85 3gk3A1 PHE 56 H 0.01 0.16 0.10 -0.55 8.34 8.07 3gk3A1 PHE 56 HA 0.23 0.32 1.02 -0.75 4.62 5.43 3gk3A1 PHE 56 HB2 0.37 -0.11 -0.07 -0.04 3.15 3.30 3gk3A1 PHE 56 HB3 0.32 0.06 -0.00 -0.04 3.06 3.40 3gk3A1 PHE 56 HD2 0.07 0.06 -0.06 -0.04 7.28 7.31 3gk3A1 PHE 56 HE2 -0.09 0.06 -0.14 -0.04 7.38 7.16 3gk3A1 PHE 56 HZ 0.01 -0.02 -0.25 -0.04 7.32 7.01 3gk3A1 LYS 57 H 0.53 0.42 0.29 -0.55 8.42 9.11 3gk3A1 LYS 57 HA 0.18 0.12 0.76 -0.75 4.32 4.63 3gk3A1 LYS 57 HB2 0.75 -0.01 0.11 -0.04 1.87 2.67 3gk3A1 LYS 57 HB3 0.10 0.02 0.09 -0.04 1.79 1.96 3gk3A1 LYS 57 HG2 0.09 0.03 -0.02 -0.04 1.46 1.52 3gk3A1 LYS 57 HG3 0.23 0.01 -0.15 -0.04 1.46 1.51 3gk3A1 LYS 57 HD2 -0.30 0.01 -0.04 -0.04 1.69 1.32 3gk3A1 LYS 57 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 3gk3A1 LYS 57 HE2 -0.33 0.06 -0.04 -0.04 2.99 2.64 3gk3A1 LYS 57 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.78 3gk3A1 ALA 58 H -0.01 0.18 0.13 -0.55 8.40 8.16 3gk3A1 ALA 58 HA 0.24 0.27 0.93 -0.75 4.34 5.02 3gk3A1 ALA 58 HB3 0.12 -0.02 -0.08 -0.04 1.41 1.38 3gk3A1 TYR 59 H 0.32 0.31 0.26 -0.55 8.29 8.63 3gk3A1 TYR 59 HA 0.09 0.11 0.83 -0.75 4.56 4.83 3gk3A1 TYR 59 HB2 0.16 -0.05 0.01 -0.04 3.06 3.14 3gk3A1 TYR 59 HB3 0.04 0.08 -0.01 -0.04 2.98 3.05 3gk3A1 TYR 59 HD2 0.14 0.03 -0.13 -0.04 7.15 7.15 3gk3A1 TYR 59 HE2 0.23 0.03 -0.23 -0.04 6.85 6.84 3gk3A1 ALA 60 H -0.00 0.16 0.16 -0.55 8.40 8.16 3gk3A1 ALA 60 HA -0.72 0.25 0.90 -0.75 4.34 4.02 3gk3A1 ALA 60 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.38 3gk3A1 VAL 61 H -0.18 0.57 0.41 -0.55 8.24 8.49 3gk3A1 VAL 61 HA -0.03 0.12 0.36 -0.75 4.13 3.83 3gk3A1 VAL 61 HB 0.06 0.15 -0.19 -0.04 2.12 2.09 3gk3A1 VAL 61 HG13 -0.00 -0.06 -0.21 -0.04 0.97 0.66 3gk3A1 VAL 61 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 3gk3A1 ASP 62 H -0.02 0.22 0.00 -0.55 8.40 8.05 3gk3A1 ASP 62 HA -0.02 0.16 0.74 -0.75 4.63 4.74 3gk3A1 ASP 62 HB2 -0.01 0.08 0.08 -0.04 2.71 2.82 3gk3A1 ASP 62 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.84 3gk3A1 VAL 63 H -0.02 0.18 -0.10 -0.55 8.24 7.75 3gk3A1 VAL 63 HA -0.01 0.11 0.23 -0.75 4.13 3.70 3gk3A1 VAL 63 HB -0.02 0.07 0.05 -0.04 2.12 2.18 3gk3A1 VAL 63 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.86 3gk3A1 VAL 63 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 3gk3A1 ALA 64 H -0.01 -0.03 -0.42 -0.55 8.40 7.39 3gk3A1 ALA 64 HA 0.01 0.35 0.67 -0.75 4.34 4.62 3gk3A1 ALA 64 HB3 -0.00 -0.04 -0.10 -0.04 1.41 1.23 3gk3A1 ASP 65 H 0.01 0.49 -0.45 -0.55 8.40 7.90 3gk3A1 ASP 65 HA 0.07 0.18 0.93 -0.75 4.63 5.06 3gk3A1 ASP 65 HB2 0.02 0.03 -0.09 -0.04 2.71 2.64 3gk3A1 ASP 65 HB3 0.01 0.03 0.18 -0.04 2.70 2.89 3gk3A1 PHE 66 H 0.21 0.23 0.12 -0.55 8.34 8.34 3gk3A1 PHE 66 HA 0.03 0.14 0.18 -0.75 4.62 4.22 3gk3A1 PHE 66 HB2 0.10 0.05 0.10 -0.04 3.15 3.36 3gk3A1 PHE 66 HB3 0.05 -0.03 0.12 -0.04 3.06 3.16 3gk3A1 PHE 66 HD2 0.12 -0.05 -0.16 -0.04 7.28 7.15 3gk3A1 PHE 66 HE2 -0.21 0.04 -0.08 -0.04 7.38 7.09 3gk3A1 PHE 66 HZ -0.10 0.06 -0.07 -0.04 7.32 7.16 3gk3A1 GLU 67 H 0.16 0.09 -0.07 -0.55 8.60 8.24 3gk3A1 GLU 67 HA 0.07 0.15 0.38 -0.75 4.29 4.13 3gk3A1 GLU 67 HB2 0.06 -0.06 0.08 -0.04 2.09 2.13 3gk3A1 GLU 67 HB3 0.04 0.06 -0.03 -0.04 1.99 2.02 3gk3A1 GLU 67 HG2 0.07 0.05 0.02 -0.04 2.34 2.44 3gk3A1 GLU 67 HG3 0.11 0.07 0.03 -0.04 2.34 2.51 3gk3A1 SER 68 H 0.01 0.07 -0.24 -0.55 8.46 7.75 3gk3A1 SER 68 HA -0.02 0.06 0.41 -0.75 4.49 4.19 3gk3A1 SER 68 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 3gk3A1 SER 68 HB3 -0.02 0.37 0.19 -0.04 3.93 4.43 3gk3A1 CYS 69 H -0.12 0.52 -0.25 -0.55 8.50 8.11 3gk3A1 CYS 69 HA -0.08 -0.07 0.28 -0.75 4.58 3.96 3gk3A1 CYS 69 HB2 -0.37 0.21 0.09 -0.04 2.97 2.86 3gk3A1 CYS 69 HB3 -0.23 0.06 -0.05 -0.04 2.97 2.72 3gk3A1 GLU 70 H -0.26 0.36 -0.22 -0.55 8.60 7.93 3gk3A1 GLU 70 HA -0.31 0.08 0.47 -0.75 4.29 3.78 3gk3A1 GLU 70 HB2 -0.31 0.04 0.13 -0.04 2.09 1.91 3gk3A1 GLU 70 HB3 -0.10 0.10 0.19 -0.04 1.99 2.13 3gk3A1 GLU 70 HG2 -0.07 -0.02 -0.10 -0.04 2.34 2.11 3gk3A1 GLU 70 HG3 -0.15 0.01 0.09 -0.04 2.34 2.24 3gk3A1 ARG 71 H -0.09 0.50 -0.15 -0.55 8.46 8.17 3gk3A1 ARG 71 HA -0.05 0.04 0.46 -0.75 4.34 4.04 3gk3A1 ARG 71 HB2 -0.03 0.10 0.23 -0.04 1.90 2.16 3gk3A1 ARG 71 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 3gk3A1 ARG 71 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 3gk3A1 ARG 71 HG3 -0.02 0.10 0.01 -0.04 1.67 1.71 3gk3A1 ARG 71 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 3gk3A1 ARG 71 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3gk3A1 CYS 72 H -0.07 0.55 -0.05 -0.55 8.50 8.38 3gk3A1 CYS 72 HA 0.02 0.02 0.27 -0.75 4.58 4.13 3gk3A1 CYS 72 HB2 0.01 0.19 0.22 -0.04 2.97 3.36 3gk3A1 CYS 72 HB3 -0.03 0.01 0.19 -0.04 2.97 3.11 3gk3A1 ALA 73 H -0.19 0.43 -0.40 -0.55 8.40 7.70 3gk3A1 ALA 73 HA -0.23 -0.03 0.16 -0.75 4.34 3.49 3gk3A1 ALA 73 HB3 -0.58 0.04 0.05 -0.04 1.41 0.88 3gk3A1 GLU 74 H -0.13 0.43 -0.15 -0.55 8.60 8.21 3gk3A1 GLU 74 HA -0.07 0.07 0.53 -0.75 4.29 4.06 3gk3A1 GLU 74 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 3gk3A1 GLU 74 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 3gk3A1 GLU 74 HG2 -0.07 -0.03 0.08 -0.04 2.34 2.28 3gk3A1 GLU 74 HG3 -0.09 0.41 0.23 -0.04 2.34 2.85 3gk3A1 LYS 75 H -0.03 0.44 -0.21 -0.55 8.42 8.07 3gk3A1 LYS 75 HA 0.08 0.02 0.42 -0.75 4.32 4.10 3gk3A1 LYS 75 HB2 0.14 0.20 0.18 -0.04 1.87 2.35 3gk3A1 LYS 75 HB3 0.37 -0.04 0.01 -0.04 1.79 2.09 3gk3A1 LYS 75 HG2 0.10 -0.03 0.04 -0.04 1.46 1.52 3gk3A1 LYS 75 HG3 0.05 0.06 0.06 -0.04 1.46 1.59 3gk3A1 LYS 75 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 3gk3A1 LYS 75 HD3 0.12 0.02 -0.01 -0.04 1.68 1.77 3gk3A1 LYS 75 HE2 0.13 -0.08 0.05 -0.04 2.99 3.05 3gk3A1 LYS 75 HE3 0.17 0.04 0.03 -0.04 2.99 3.19 3gk3A1 VAL 76 H -0.24 0.44 -0.12 -0.55 8.24 7.77 3gk3A1 VAL 76 HA -0.37 0.00 0.25 -0.75 4.13 3.25 3gk3A1 VAL 76 HB -0.34 0.10 0.09 -0.04 2.12 1.93 3gk3A1 VAL 76 HG13 -0.43 -0.00 -0.21 -0.04 0.97 0.29 3gk3A1 VAL 76 HG23 -1.28 0.01 -0.08 -0.04 0.95 -0.45 3gk3A1 LEU 77 H -0.04 0.46 -0.40 -0.55 8.37 7.83 3gk3A1 LEU 77 HA 0.07 -0.02 -0.03 -0.75 4.35 3.62 3gk3A1 LEU 77 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 3gk3A1 LEU 77 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 3gk3A1 LEU 77 HG 0.06 0.02 -0.06 -0.04 1.64 1.62 3gk3A1 LEU 77 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.76 3gk3A1 LEU 77 HD23 0.09 0.02 -0.27 -0.04 0.89 0.68 3gk3A1 ALA 78 H 0.03 0.72 -0.04 -0.55 8.40 8.56 3gk3A1 ALA 78 HA 0.03 0.01 0.53 -0.75 4.34 4.16 3gk3A1 ALA 78 HB3 0.04 -0.02 0.10 -0.04 1.41 1.50 3gk3A1 ASP 79 H 0.13 0.54 -0.26 -0.55 8.40 8.26 3gk3A1 ASP 79 HA 0.00 0.00 0.43 -0.75 4.63 4.31 3gk3A1 ASP 79 HB2 0.34 0.13 0.20 -0.04 2.71 3.34 3gk3A1 ASP 79 HB3 -0.20 -0.06 -0.01 -0.04 2.70 2.39 3gk3A1 PHE 80 H 0.35 0.69 0.14 -0.55 8.34 8.97 3gk3A1 PHE 80 HA 0.04 0.15 0.43 -0.75 4.62 4.49 3gk3A1 PHE 80 HB2 0.01 0.07 0.02 -0.04 3.15 3.20 3gk3A1 PHE 80 HB3 0.03 -0.02 0.14 -0.04 3.06 3.17 3gk3A1 PHE 80 HD2 0.06 0.15 0.03 -0.04 7.28 7.48 3gk3A1 PHE 80 HE2 0.27 -0.07 -0.10 -0.04 7.38 7.44 3gk3A1 PHE 80 HZ 0.25 -0.06 -0.09 -0.04 7.32 7.38 3gk3A1 GLY 81 H 0.12 0.45 -0.27 -0.55 8.43 8.19 3gk3A1 GLY 81 HA2 0.06 0.06 0.39 -0.51 4.01 4.01 3gk3A1 GLY 81 HA3 0.07 0.04 0.45 -0.51 4.01 4.06 3gk3A1 LYS 82 H 0.12 0.37 -0.52 -0.55 8.42 7.84 3gk3A1 LYS 82 HA 0.06 0.04 0.26 -0.75 4.32 3.93 3gk3A1 LYS 82 HB2 0.05 -0.08 0.06 -0.04 1.87 1.86 3gk3A1 LYS 82 HB3 0.05 0.15 0.02 -0.04 1.79 1.97 3gk3A1 LYS 82 HG2 0.06 0.06 -0.14 -0.04 1.46 1.40 3gk3A1 LYS 82 HG3 0.05 -0.10 -0.22 -0.04 1.46 1.14 3gk3A1 LYS 82 HD2 0.05 0.00 -0.10 -0.04 1.69 1.60 3gk3A1 LYS 82 HD3 0.04 0.01 -0.08 -0.04 1.68 1.61 3gk3A1 LYS 82 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 3gk3A1 LYS 82 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 3gk3A1 VAL 83 H 0.06 0.20 0.04 -0.55 8.24 8.00 3gk3A1 VAL 83 HA -0.07 0.16 0.67 -0.75 4.13 4.14 3gk3A1 VAL 83 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 3gk3A1 VAL 83 HG13 -0.38 -0.01 -0.22 -0.04 0.97 0.31 3gk3A1 VAL 83 HG23 -0.34 -0.01 -0.30 -0.04 0.95 0.25 3gk3A1 ASP 84 H 0.01 0.37 0.24 -0.55 8.40 8.47 3gk3A1 ASP 84 HA 0.13 0.17 0.55 -0.75 4.63 4.73 3gk3A1 ASP 84 HB2 0.10 0.01 0.06 -0.04 2.71 2.84 3gk3A1 ASP 84 HB3 0.33 0.05 0.00 -0.04 2.70 3.04 3gk3A1 VAL 85 H -0.01 0.39 0.16 -0.55 8.24 8.23 3gk3A1 VAL 85 HA 0.00 0.26 1.01 -0.75 4.13 4.64 3gk3A1 VAL 85 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 3gk3A1 VAL 85 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 3gk3A1 VAL 85 HG23 0.10 0.02 -0.20 -0.04 0.95 0.83 3gk3A1 LEU 86 H -0.03 0.82 0.43 -0.55 8.37 9.04 3gk3A1 LEU 86 HA -0.11 0.18 1.09 -0.75 4.35 4.76 3gk3A1 LEU 86 HB2 -0.12 0.05 -0.04 -0.04 1.64 1.49 3gk3A1 LEU 86 HB3 -0.01 0.06 0.17 -0.04 1.64 1.82 3gk3A1 LEU 86 HG -0.00 -0.09 -0.33 -0.04 1.64 1.18 3gk3A1 LEU 86 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 3gk3A1 LEU 86 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 3gk3A1 ILE 87 H -0.15 0.61 0.29 -0.55 8.25 8.45 3gk3A1 ILE 87 HA -0.05 0.28 1.04 -0.75 4.18 4.70 3gk3A1 ILE 87 HB -0.13 -0.09 0.22 -0.04 1.89 1.85 3gk3A1 ILE 87 HG12 -0.06 0.02 -0.26 -0.04 1.49 1.15 3gk3A1 ILE 87 HG13 -0.04 -0.01 -0.15 -0.04 1.21 0.97 3gk3A1 ILE 87 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3gk3A1 ILE 87 HD13 -0.02 0.04 -0.20 -0.04 0.88 0.65 3gk3A1 ASN 88 H -0.03 0.56 0.20 -0.55 8.53 8.71 3gk3A1 ASN 88 HA -0.10 -0.07 0.68 -0.75 4.76 4.52 3gk3A1 ASN 88 HB2 -0.02 0.00 0.27 -0.04 2.88 3.10 3gk3A1 ASN 88 HB3 -0.05 0.04 0.06 -0.04 2.79 2.79 3gk3A1 ASN 88 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 3gk3A1 ASN 88 HD22 0.05 0.02 -0.05 -0.04 7.74 7.72 3gk3A1 ASN 89 H -0.13 0.09 0.34 -0.55 8.53 8.28 3gk3A1 ASN 89 HA -0.05 0.20 0.84 -0.75 4.76 4.99 3gk3A1 ASN 89 HB2 -0.07 -0.00 -0.13 -0.04 2.88 2.64 3gk3A1 ASN 89 HB3 -0.12 0.31 0.14 -0.04 2.79 3.07 3gk3A1 ASN 89 HD21 -0.07 -0.29 -0.04 -0.04 7.03 6.59 3gk3A1 ASN 89 HD22 -0.11 0.25 -0.03 -0.04 7.74 7.80 3gk3A1 ALA 90 H -0.11 -0.09 -0.05 -0.55 8.40 7.61 3gk3A1 ALA 90 HA -0.07 -0.04 0.33 -0.75 4.34 3.81 3gk3A1 ALA 90 HB3 -0.08 -0.05 -0.05 -0.04 1.41 1.19 3gk3A1 GLY 91 H -0.03 0.12 0.21 -0.55 8.43 8.18 3gk3A1 GLY 91 HA2 -0.00 0.04 0.50 -0.51 4.01 4.04 3gk3A1 GLY 91 HA3 0.03 0.21 0.20 -0.51 4.01 3.94 3gk3A1 ILE 92 H 0.06 0.27 0.20 -0.55 8.25 8.22 3gk3A1 ILE 92 HA -0.02 0.17 0.68 -0.75 4.18 4.26 3gk3A1 ILE 92 HB -0.02 0.02 0.13 -0.04 1.89 1.97 3gk3A1 ILE 92 HG12 -0.00 -0.08 -0.08 -0.04 1.49 1.29 3gk3A1 ILE 92 HG13 0.00 -0.04 -0.41 -0.04 1.21 0.73 3gk3A1 ILE 92 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3gk3A1 ILE 92 HD13 -0.01 0.06 -0.20 -0.04 0.88 0.68 3gk3A1 THR 93 H -0.06 0.30 0.23 -0.55 8.28 8.21 3gk3A1 THR 93 HA -0.07 0.13 0.85 -0.75 4.39 4.55 3gk3A1 THR 93 HB -0.19 -0.06 0.03 -0.04 4.32 4.06 3gk3A1 THR 93 HG23 -0.65 0.01 -0.19 -0.04 1.22 0.35 3gk3A1 ARG 94 H -0.02 0.14 -0.02 -0.55 8.46 8.01 3gk3A1 ARG 94 HA -0.01 0.17 0.58 -0.75 4.34 4.32 3gk3A1 ARG 94 HB2 0.01 0.02 0.20 -0.04 1.90 2.09 3gk3A1 ARG 94 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 3gk3A1 ARG 94 HG2 -0.01 -0.05 -0.80 -0.04 1.67 0.76 3gk3A1 ARG 94 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.58 3gk3A1 ARG 94 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 3gk3A1 ARG 94 HD3 -0.01 0.11 0.16 -0.04 3.22 3.45 3gk3A1 ASP 95 H -0.02 0.12 0.02 -0.55 8.40 7.97 3gk3A1 ASP 95 HA 0.04 0.09 0.52 -0.75 4.63 4.53 3gk3A1 ASP 95 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 3gk3A1 ASP 95 HB3 0.05 0.06 0.04 -0.04 2.70 2.81 3gk3A1 ALA 96 H 0.07 0.64 0.48 -0.55 8.40 9.04 3gk3A1 ALA 96 HA 0.06 0.02 0.19 -0.75 4.34 3.86 3gk3A1 ALA 96 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 3gk3A1 THR 97 H 0.07 0.18 0.16 -0.55 8.28 8.14 3gk3A1 THR 97 HA -0.09 -0.01 0.71 -0.75 4.39 4.25 3gk3A1 THR 97 HB -0.00 0.00 0.15 -0.04 4.32 4.42 3gk3A1 THR 97 HG23 0.17 0.04 0.11 -0.04 1.22 1.51 3gk3A1 PHE 98 H 0.07 0.14 0.20 -0.55 8.34 8.20 3gk3A1 PHE 98 HA 0.01 0.08 0.41 -0.75 4.62 4.35 3gk3A1 PHE 98 HB2 -0.05 -0.03 0.16 -0.04 3.15 3.19 3gk3A1 PHE 98 HB3 -0.05 0.01 0.10 -0.04 3.06 3.07 3gk3A1 PHE 98 HD2 -0.00 -0.06 -0.07 -0.04 7.28 7.11 3gk3A1 PHE 98 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 3gk3A1 PHE 98 HZ -0.16 0.03 -0.03 -0.04 7.32 7.11 3gk3A1 MET 99 H 0.09 0.01 -0.11 -0.55 8.47 7.92 3gk3A1 MET 99 HA -0.03 0.10 0.37 -0.75 4.52 4.21 3gk3A1 MET 99 HB2 0.05 -0.06 0.11 -0.04 2.15 2.21 3gk3A1 MET 99 HB3 0.02 -0.02 0.01 -0.04 2.03 1.99 3gk3A1 MET 99 HG2 0.02 0.01 0.00 -0.04 2.63 2.62 3gk3A1 MET 99 HG3 -0.00 0.06 -0.00 -0.04 2.56 2.58 3gk3A1 MET 99 HE3 0.08 -0.03 0.03 -0.04 2.10 2.14 3gk3A1 LYS 100 H -0.01 -0.06 -0.46 -0.55 8.42 7.34 3gk3A1 LYS 100 HA -0.03 0.18 0.53 -0.75 4.32 4.24 3gk3A1 LYS 100 HB2 0.02 -0.11 0.11 -0.04 1.87 1.84 3gk3A1 LYS 100 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 3gk3A1 LYS 100 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 3gk3A1 LYS 100 HG3 0.02 -0.09 -0.09 -0.04 1.46 1.26 3gk3A1 LYS 100 HD2 0.05 -0.11 0.04 -0.04 1.69 1.63 3gk3A1 LYS 100 HD3 0.03 0.03 0.03 -0.04 1.68 1.72 3gk3A1 LYS 100 HE2 0.02 0.04 0.00 -0.04 2.99 3.02 3gk3A1 LYS 100 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 3gk3A1 MET 101 H -0.05 0.53 -0.01 -0.55 8.47 8.40 3gk3A1 MET 101 HA 0.01 -0.09 0.35 -0.75 4.52 4.04 3gk3A1 MET 101 HB2 0.04 0.02 -0.01 -0.04 2.15 2.16 3gk3A1 MET 101 HB3 -0.11 0.08 0.05 -0.04 2.03 2.01 3gk3A1 MET 101 HG2 0.11 0.11 -0.17 -0.04 2.63 2.63 3gk3A1 MET 101 HG3 0.10 -0.05 0.02 -0.04 2.56 2.59 3gk3A1 MET 101 HE3 0.15 -0.03 0.01 -0.04 2.10 2.20 3gk3A1 THR 102 H 0.02 -0.01 0.23 -0.55 8.28 7.97 3gk3A1 THR 102 HA -0.04 0.34 0.84 -0.75 4.39 4.77 3gk3A1 THR 102 HB 0.00 -0.03 0.17 -0.04 4.32 4.43 3gk3A1 THR 102 HG23 -0.00 0.07 0.07 -0.04 1.22 1.31 3gk3A1 LYS 103 H -0.01 0.26 0.18 -0.55 8.42 8.29 3gk3A1 LYS 103 HA 0.06 0.11 0.41 -0.75 4.32 4.15 3gk3A1 GLY 104 H 0.04 0.11 -0.18 -0.55 8.43 7.86 3gk3A1 GLY 104 HA2 0.06 0.09 0.38 -0.51 4.01 4.03 3gk3A1 GLY 104 HA3 0.04 0.10 0.26 -0.51 4.01 3.91 3gk3A1 ASP 105 H 0.06 0.06 -0.15 -0.55 8.40 7.82 3gk3A1 ASP 105 HA 0.04 0.05 0.52 -0.75 4.63 4.49 3gk3A1 ASP 105 HB2 0.08 0.08 0.20 -0.04 2.71 3.04 3gk3A1 ASP 105 HB3 0.08 0.11 0.02 -0.04 2.70 2.86 3gk3A1 TRP 106 H 0.25 0.51 -0.24 -0.55 7.97 7.95 3gk3A1 TRP 106 HA 0.02 -0.06 0.34 -0.75 4.62 4.16 3gk3A1 TRP 106 HB2 -0.00 0.02 0.05 -0.04 3.23 3.25 3gk3A1 TRP 106 HB3 -0.00 0.18 0.21 -0.04 3.23 3.57 3gk3A1 TRP 106 HD1 0.01 0.02 -0.15 -0.04 7.22 7.06 3gk3A1 TRP 106 HE1 0.01 0.03 -0.05 -0.04 10.20 10.15 3gk3A1 TRP 106 HE3 0.07 -0.06 -0.06 -0.04 7.59 7.51 3gk3A1 TRP 106 HZ2 0.03 0.04 -0.02 -0.04 7.44 7.45 3gk3A1 TRP 106 HZ3 0.11 -0.02 -0.30 -0.04 7.13 6.88 3gk3A1 TRP 106 HH2 0.04 0.06 -0.01 -0.04 7.19 7.24 3gk3A1 ASP 107 H 0.21 0.66 0.03 -0.55 8.40 8.75 3gk3A1 ASP 107 HA 0.05 0.00 0.28 -0.75 4.63 4.21 3gk3A1 ASP 107 HB2 0.09 0.03 0.15 -0.04 2.71 2.94 3gk3A1 ASP 107 HB3 0.06 -0.02 0.01 -0.04 2.70 2.71 3gk3A1 ALA 108 H 0.02 0.63 -0.15 -0.55 8.40 8.35 3gk3A1 ALA 108 HA -0.01 0.01 0.31 -0.75 4.34 3.90 3gk3A1 ALA 108 HB3 -0.00 0.01 0.06 -0.04 1.41 1.45 3gk3A1 VAL 109 H -0.08 0.45 -0.21 -0.55 8.24 7.85 3gk3A1 VAL 109 HA -0.05 0.02 0.47 -0.75 4.13 3.82 3gk3A1 VAL 109 HB -0.21 0.12 0.10 -0.04 2.12 2.08 3gk3A1 VAL 109 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 3gk3A1 VAL 109 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.86 3gk3A1 MET 110 H -0.37 0.60 0.02 -0.55 8.47 8.18 3gk3A1 MET 110 HA -0.25 -0.01 0.42 -0.75 4.52 3.92 3gk3A1 MET 110 HB2 -0.26 0.05 0.13 -0.04 2.15 2.02 3gk3A1 MET 110 HB3 -0.17 -0.01 -0.02 -0.04 2.03 1.79 3gk3A1 MET 110 HG2 -1.38 0.15 0.09 -0.04 2.63 1.44 3gk3A1 MET 110 HG3 -0.54 0.01 -0.00 -0.04 2.56 1.98 3gk3A1 MET 110 HE3 -1.11 -0.00 0.09 -0.04 2.10 1.04 3gk3A1 ARG 111 H -0.08 0.75 -0.00 -0.55 8.46 8.57 3gk3A1 ARG 111 HA -0.03 0.01 0.39 -0.75 4.34 3.96 3gk3A1 ARG 111 HB2 -0.01 0.01 -0.01 -0.04 1.90 1.84 3gk3A1 ARG 111 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 3gk3A1 ARG 111 HG2 -0.01 0.41 0.18 -0.04 1.67 2.21 3gk3A1 ARG 111 HG3 0.01 -0.07 -0.02 -0.04 1.67 1.55 3gk3A1 ARG 111 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 3gk3A1 ARG 111 HD3 0.01 0.01 0.04 -0.04 3.22 3.25 3gk3A1 THR 112 H -0.06 0.32 -0.45 -0.55 8.28 7.55 3gk3A1 THR 112 HA -0.02 0.05 0.61 -0.75 4.39 4.28 3gk3A1 THR 112 HB -0.03 0.02 0.12 -0.04 4.32 4.39 3gk3A1 THR 112 HG23 -0.02 -0.05 -0.17 -0.04 1.22 0.94 3gk3A1 ASP 113 H -0.07 0.68 0.15 -0.55 8.40 8.62 3gk3A1 ASP 113 HA -0.05 0.14 0.31 -0.75 4.63 4.27 3gk3A1 ASP 113 HB2 -0.10 0.06 0.15 -0.04 2.71 2.78 3gk3A1 ASP 113 HB3 -0.10 0.05 0.02 -0.04 2.70 2.64 3gk3A1 LEU 114 H -0.10 0.28 0.03 -0.55 8.37 8.03 3gk3A1 LEU 114 HA -0.11 0.21 0.71 -0.75 4.35 4.40 3gk3A1 LEU 114 HB2 -0.12 -0.07 0.11 -0.04 1.64 1.53 3gk3A1 LEU 114 HB3 -0.10 0.09 0.19 -0.04 1.64 1.78 3gk3A1 LEU 114 HG -0.06 -0.01 -0.20 -0.04 1.64 1.33 3gk3A1 LEU 114 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.80 3gk3A1 LEU 114 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 3gk3A1 ASP 115 H -0.06 0.46 0.04 -0.55 8.40 8.29 3gk3A1 ASP 115 HA -0.02 0.02 0.50 -0.75 4.63 4.38 3gk3A1 ASP 115 HB2 -0.00 0.48 0.15 -0.04 2.71 3.29 3gk3A1 ASP 115 HB3 0.04 -0.08 0.09 -0.04 2.70 2.71 3gk3A1 ALA 116 H -0.05 0.26 -0.68 -0.55 8.40 7.38 3gk3A1 ALA 116 HA -0.01 0.08 0.43 -0.75 4.34 4.08 3gk3A1 ALA 116 HB3 -0.05 0.08 -0.05 -0.04 1.41 1.34 3gk3A1 MET 117 H -0.19 0.42 -0.32 -0.55 8.47 7.83 3gk3A1 MET 117 HA -0.35 -0.00 0.47 -0.75 4.52 3.89 3gk3A1 MET 117 HB2 -0.63 0.06 0.06 -0.04 2.15 1.60 3gk3A1 MET 117 HB3 -2.34 -0.03 -0.04 -0.04 2.03 -0.41 3gk3A1 MET 117 HG2 -0.26 0.12 0.15 -0.04 2.63 2.61 3gk3A1 MET 117 HG3 -0.36 -0.04 0.06 -0.04 2.56 2.17 3gk3A1 MET 117 HE3 -0.09 0.03 0.01 -0.04 2.10 2.01 3gk3A1 PHE 118 H -0.02 0.26 -0.26 -0.55 8.34 7.77 3gk3A1 PHE 118 HA 0.03 0.10 0.59 -0.75 4.62 4.59 3gk3A1 PHE 118 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.15 3gk3A1 PHE 118 HB3 0.01 0.06 0.16 -0.04 3.06 3.25 3gk3A1 PHE 118 HD2 0.18 0.00 -0.10 -0.04 7.28 7.31 3gk3A1 PHE 118 HE2 -0.12 -0.00 -0.05 -0.04 7.38 7.17 3gk3A1 PHE 118 HZ -0.07 0.01 -0.04 -0.04 7.32 7.19 3gk3A1 ASN 119 H 0.18 0.70 0.13 -0.55 8.53 8.99 3gk3A1 ASN 119 HA 0.17 -0.03 0.23 -0.75 4.76 4.38 3gk3A1 ASN 119 HB2 0.04 0.08 0.12 -0.04 2.88 3.08 3gk3A1 ASN 119 HB3 -0.00 -0.09 -0.14 -0.04 2.79 2.51 3gk3A1 ASN 119 HD21 0.10 0.01 -0.23 -0.04 7.03 6.87 3gk3A1 ASN 119 HD22 0.06 0.39 -0.05 -0.04 7.74 8.09 3gk3A1 VAL 120 H -0.02 0.54 -0.09 -0.55 8.24 8.12 3gk3A1 VAL 120 HA -0.03 0.08 0.62 -0.75 4.13 4.04 3gk3A1 VAL 120 HB 0.04 0.13 0.07 -0.04 2.12 2.33 3gk3A1 VAL 120 HG13 0.34 -0.02 -0.23 -0.04 0.97 1.03 3gk3A1 VAL 120 HG23 0.03 -0.03 0.02 -0.04 0.95 0.92 3gk3A1 THR 121 H 0.00 0.35 -0.10 -0.55 8.28 7.99 3gk3A1 THR 121 HA 0.18 0.00 0.36 -0.75 4.39 4.18 3gk3A1 THR 121 HB 0.17 0.19 0.12 -0.04 4.32 4.76 3gk3A1 THR 121 HG23 0.17 -0.02 -0.01 -0.04 1.22 1.31 3gk3A1 LYS 122 H -0.17 0.65 -0.19 -0.55 8.42 8.15 3gk3A1 LYS 122 HA -0.13 -0.00 0.47 -0.75 4.32 3.89 3gk3A1 LYS 122 HB2 -0.30 0.16 0.02 -0.04 1.87 1.71 3gk3A1 LYS 122 HB3 -0.13 -0.05 -0.03 -0.04 1.79 1.53 3gk3A1 LYS 122 HG2 -0.81 0.04 0.08 -0.04 1.46 0.73 3gk3A1 LYS 122 HG3 -1.53 -0.09 -0.03 -0.04 1.46 -0.23 3gk3A1 LYS 122 HD2 -0.15 -0.00 0.07 -0.04 1.69 1.56 3gk3A1 LYS 122 HD3 -0.18 -0.01 -0.01 -0.04 1.68 1.44 3gk3A1 LYS 122 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3gk3A1 LYS 122 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.83 3gk3A1 GLN 123 H -0.29 0.43 -0.50 -0.55 8.47 7.56 3gk3A1 GLN 123 HA -0.37 0.04 0.25 -0.75 4.36 3.53 3gk3A1 GLN 123 HB2 -1.24 0.04 0.03 -0.04 2.15 0.95 3gk3A1 GLN 123 HB3 -0.70 -0.06 0.06 -0.04 2.02 1.28 3gk3A1 GLN 123 HG2 -0.43 0.18 0.12 -0.04 2.40 2.23 3gk3A1 GLN 123 HG3 -0.45 -0.06 -0.15 -0.04 2.39 1.69 3gk3A1 GLN 123 HE21 -1.82 -0.12 -0.03 -0.04 6.97 4.96 3gk3A1 GLN 123 HE22 -1.05 0.34 0.09 -0.04 7.69 7.04 3gk3A1 PHE 124 H -0.09 0.28 -0.19 -0.55 8.34 7.78 3gk3A1 PHE 124 HA -0.06 0.19 0.95 -0.75 4.62 4.95 3gk3A1 PHE 124 HB2 -0.01 0.01 -0.00 -0.04 3.15 3.10 3gk3A1 PHE 124 HB3 -0.03 0.06 0.06 -0.04 3.06 3.11 3gk3A1 PHE 124 HD2 -0.06 0.04 -0.10 -0.04 7.28 7.12 3gk3A1 PHE 124 HE2 -0.16 -0.03 -0.09 -0.04 7.38 7.05 3gk3A1 PHE 124 HZ -0.81 -0.07 -0.11 -0.04 7.32 6.28 3gk3A1 ILE 125 H 0.02 0.52 0.05 -0.55 8.25 8.29 3gk3A1 ILE 125 HA 0.05 0.05 0.27 -0.75 4.18 3.80 3gk3A1 ILE 125 HB 0.04 0.05 0.05 -0.04 1.89 1.99 3gk3A1 ILE 125 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.37 3gk3A1 ILE 125 HG13 0.00 -0.01 -0.14 -0.04 1.21 1.02 3gk3A1 ILE 125 HG23 -0.02 0.03 0.03 -0.04 0.93 0.93 3gk3A1 ILE 125 HD13 0.01 0.00 -0.03 -0.04 0.88 0.81 3gk3A1 ALA 126 H -0.01 0.19 -0.25 -0.55 8.40 7.79 3gk3A1 ALA 126 HA 0.00 0.05 0.27 -0.75 4.34 3.91 3gk3A1 ALA 126 HB3 -0.01 0.02 0.03 -0.04 1.41 1.40 3gk3A1 GLY 127 H 0.03 0.23 -0.30 -0.55 8.43 7.84 3gk3A1 GLY 127 HA2 0.03 0.02 0.36 -0.51 4.01 3.92 3gk3A1 GLY 127 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 3gk3A1 MET 128 H 0.05 0.30 -0.07 -0.55 8.47 8.21 3gk3A1 MET 128 HA 0.06 0.19 0.43 -0.75 4.52 4.45 3gk3A1 MET 128 HB2 0.02 0.01 0.10 -0.04 2.15 2.23 3gk3A1 MET 128 HB3 -0.02 -0.01 -0.12 -0.04 2.03 1.84 3gk3A1 MET 128 HG2 0.03 0.15 0.26 -0.04 2.63 3.03 3gk3A1 MET 128 HG3 0.06 0.03 0.13 -0.04 2.56 2.74 3gk3A1 MET 128 HE3 0.00 0.04 -0.26 -0.04 2.10 1.85 3gk3A1 VAL 129 H 0.02 0.35 -0.30 -0.55 8.24 7.76 3gk3A1 VAL 129 HA 0.00 0.08 0.36 -0.75 4.13 3.82 3gk3A1 VAL 129 HB 0.01 0.07 0.14 -0.04 2.12 2.30 3gk3A1 VAL 129 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 3gk3A1 VAL 129 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 3gk3A1 GLU 130 H 0.02 0.48 -0.05 -0.55 8.60 8.51 3gk3A1 GLU 130 HA 0.02 -0.02 0.35 -0.75 4.29 3.88 3gk3A1 ARG 131 H 0.04 0.41 -0.24 -0.55 8.46 8.12 3gk3A1 ARG 131 HA 0.04 0.02 0.47 -0.75 4.34 4.12 3gk3A1 ARG 131 HB2 0.08 0.15 0.11 -0.04 1.90 2.19 3gk3A1 ARG 131 HB3 0.08 -0.02 0.05 -0.04 1.80 1.87 3gk3A1 ARG 131 HG2 0.04 -0.05 0.01 -0.04 1.67 1.62 3gk3A1 ARG 131 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 3gk3A1 ARG 131 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 3gk3A1 ARG 131 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 3gk3A1 ARG 132 H 0.04 0.26 -0.40 -0.55 8.46 7.81 3gk3A1 ARG 132 HA 0.03 0.20 0.38 -0.75 4.34 4.19 3gk3A1 PHE 133 H 0.10 0.42 -0.03 -0.55 8.34 8.28 3gk3A1 PHE 133 HA -0.00 0.25 0.41 -0.75 4.62 4.52 3gk3A1 PHE 133 HB2 -0.00 0.12 0.13 -0.04 3.15 3.35 3gk3A1 PHE 133 HB3 0.00 -0.09 -0.04 -0.04 3.06 2.89 3gk3A1 PHE 133 HD2 -0.00 -0.03 -0.10 -0.04 7.28 7.11 3gk3A1 PHE 133 HE2 -0.02 -0.07 -0.09 -0.04 7.38 7.17 3gk3A1 PHE 133 HZ -0.03 0.07 -0.11 -0.04 7.32 7.21 3gk3A1 GLY 134 H -0.86 0.56 0.32 -0.55 8.43 7.90 3gk3A1 GLY 134 HA2 -0.21 0.29 0.59 -0.51 4.01 4.18 3gk3A1 GLY 134 HA3 -0.19 -0.09 0.39 -0.51 4.01 3.60 3gk3A1 ARG 135 H -0.11 0.48 0.40 -0.55 8.46 8.68 3gk3A1 ARG 135 HA -0.17 0.17 0.73 -0.75 4.34 4.32 3gk3A1 ARG 135 HB2 -0.03 -0.12 0.18 -0.04 1.90 1.89 3gk3A1 ARG 135 HB3 -0.06 -0.05 -0.00 -0.04 1.80 1.65 3gk3A1 ARG 135 HG2 -0.35 -0.01 -0.46 -0.04 1.67 0.80 3gk3A1 ARG 135 HG3 0.03 0.15 0.03 -0.04 1.67 1.84 3gk3A1 ARG 135 HD2 -0.09 0.07 0.06 -0.04 3.22 3.22 3gk3A1 ARG 135 HD3 -0.19 -0.05 0.23 -0.04 3.22 3.17 3gk3A1 ILE 136 H -0.06 0.63 0.24 -0.55 8.25 8.52 3gk3A1 ILE 136 HA -0.01 0.23 1.04 -0.75 4.18 4.69 3gk3A1 ILE 136 HB 0.00 -0.01 0.21 -0.04 1.89 2.05 3gk3A1 ILE 136 HG12 0.01 0.03 -0.14 -0.04 1.49 1.34 3gk3A1 ILE 136 HG13 -0.04 0.05 -0.27 -0.04 1.21 0.92 3gk3A1 ILE 136 HG23 0.09 -0.04 -0.08 -0.04 0.93 0.87 3gk3A1 ILE 136 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 3gk3A1 VAL 137 H -0.01 0.64 0.34 -0.55 8.24 8.66 3gk3A1 VAL 137 HA 0.02 0.26 1.03 -0.75 4.13 4.67 3gk3A1 VAL 137 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 3gk3A1 VAL 137 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 3gk3A1 VAL 137 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.72 3gk3A1 ASN 138 H 0.04 0.71 0.35 -0.55 8.53 9.08 3gk3A1 ASN 138 HA 0.01 0.07 0.82 -0.75 4.76 4.91 3gk3A1 ASN 138 HB2 0.09 -0.01 0.13 -0.04 2.88 3.04 3gk3A1 ASN 138 HB3 0.06 0.03 0.00 -0.04 2.79 2.84 3gk3A1 ASN 138 HD21 0.34 0.02 -0.14 -0.04 7.03 7.22 3gk3A1 ASN 138 HD22 0.23 -0.01 -0.10 -0.04 7.74 7.81 3gk3A1 ILE 139 H -0.02 0.64 0.28 -0.55 8.25 8.60 3gk3A1 ILE 139 HA -0.01 0.11 0.92 -0.75 4.18 4.45 3gk3A1 ILE 139 HB -0.02 0.10 0.27 -0.04 1.89 2.20 3gk3A1 ILE 139 HG12 -0.01 -0.11 -0.06 -0.04 1.49 1.28 3gk3A1 ILE 139 HG13 -0.00 0.05 -0.01 -0.04 1.21 1.20 3gk3A1 ILE 139 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 3gk3A1 ILE 139 HD13 -0.01 -0.03 -0.30 -0.04 0.88 0.50 3gk3A1 GLY 140 H -0.02 0.40 0.23 -0.55 8.43 8.50 3gk3A1 GLY 140 HA2 -0.08 0.13 0.63 -0.51 4.01 4.18 3gk3A1 GLY 140 HA3 -0.05 -0.05 0.32 -0.51 4.01 3.72 3gk3A1 SER 141 H -0.08 0.24 0.07 -0.55 8.46 8.15 3gk3A1 SER 141 HA -0.01 0.28 0.46 -0.75 4.49 4.46 3gk3A1 SER 141 HB2 0.01 0.28 -0.06 -0.04 3.95 4.14 3gk3A1 SER 141 HB3 -0.13 -0.11 -0.05 -0.04 3.93 3.60 3gk3A1 VAL 142 H -0.06 0.66 -0.15 -0.55 8.24 8.15 3gk3A1 VAL 142 HA -0.11 0.07 0.40 -0.75 4.13 3.74 3gk3A1 VAL 142 HB -0.10 0.06 -0.16 -0.04 2.12 1.87 3gk3A1 VAL 142 HG13 -0.25 0.01 -0.09 -0.04 0.97 0.60 3gk3A1 VAL 142 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.78 3gk3A1 ASN 143 H -0.01 0.09 -0.43 -0.55 8.53 7.63 3gk3A1 ASN 143 HA -0.03 0.19 0.40 -0.75 4.76 4.57 3gk3A1 ASN 143 HB2 0.21 -0.00 -0.09 -0.04 2.88 2.95 3gk3A1 ASN 143 HB3 0.13 -0.05 -0.10 -0.04 2.79 2.73 3gk3A1 ASN 143 HD21 0.29 0.04 -0.07 -0.04 7.03 7.25 3gk3A1 ASN 143 HD22 0.22 -0.04 -0.08 -0.04 7.74 7.80 3gk3A1 GLY 144 H -0.09 0.35 -0.26 -0.55 8.43 7.89 3gk3A1 GLY 144 HA2 -0.09 0.06 0.55 -0.51 4.01 4.02 3gk3A1 GLY 144 HA3 -0.10 0.03 0.15 -0.51 4.01 3.58 3gk3A1 SER 145 H -0.16 0.17 -0.18 -0.55 8.46 7.74 3gk3A1 SER 145 HA -0.16 0.10 0.40 -0.75 4.49 4.07 3gk3A1 SER 145 HB2 -0.55 0.06 0.09 -0.04 3.95 3.51 3gk3A1 SER 145 HB3 -0.65 0.03 -0.03 -0.04 3.93 3.24 3gk3A1 ARG 146 H -0.22 0.37 -0.05 -0.55 8.46 8.00 3gk3A1 ARG 146 HA -0.10 0.21 0.82 -0.75 4.34 4.52 3gk3A1 ARG 146 HB2 0.03 0.00 0.16 -0.04 1.90 2.05 3gk3A1 ARG 146 HB3 -0.05 -0.05 0.03 -0.04 1.80 1.69 3gk3A1 ARG 146 HG2 -0.14 0.14 0.02 -0.04 1.67 1.66 3gk3A1 ARG 146 HG3 -0.04 0.11 -0.11 -0.04 1.67 1.59 3gk3A1 ARG 146 HD2 0.04 0.02 0.02 -0.04 3.22 3.25 3gk3A1 ARG 146 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 3gk3A1 GLY 147 H -0.05 0.25 -0.39 -0.55 8.43 7.70 3gk3A1 GLY 147 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 3gk3A1 GLY 147 HA3 0.01 0.07 0.59 -0.51 4.01 4.17 3gk3A1 ALA 148 H 0.07 0.15 0.08 -0.55 8.40 8.15 3gk3A1 ALA 148 HA 0.12 0.23 0.82 -0.75 4.34 4.76 3gk3A1 ALA 148 HB3 0.14 -0.00 -0.05 -0.04 1.41 1.46 3gk3A1 PHE 149 H 0.26 0.24 0.09 -0.55 8.34 8.38 3gk3A1 PHE 149 HA 0.06 -0.01 0.50 -0.75 4.62 4.42 3gk3A1 PHE 149 HB2 0.04 0.10 0.15 -0.04 3.15 3.40 3gk3A1 PHE 149 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 3gk3A1 PHE 149 HD2 0.04 0.04 -0.14 -0.04 7.28 7.17 3gk3A1 PHE 149 HE2 0.03 0.01 0.02 -0.04 7.38 7.41 3gk3A1 PHE 149 HZ 0.03 0.02 0.04 -0.04 7.32 7.37 3gk3A1 GLY 150 H -0.41 0.08 0.19 -0.55 8.43 7.74 3gk3A1 GLY 150 HA2 0.03 -0.01 0.01 -0.51 4.01 3.53 3gk3A1 GLY 150 HA3 0.19 0.12 0.37 -0.51 4.01 4.18 3gk3A1 GLN 151 H 0.08 0.61 -0.45 -0.55 8.47 8.16 3gk3A1 GLN 151 HA 0.10 0.19 1.15 -0.75 4.36 5.04 3gk3A1 GLN 151 HB2 0.15 0.04 0.16 -0.04 2.15 2.46 3gk3A1 GLN 151 HB3 0.18 -0.16 0.13 -0.04 2.02 2.13 3gk3A1 GLN 151 HG2 0.07 -0.00 -0.36 -0.04 2.40 2.06 3gk3A1 GLN 151 HG3 0.13 0.24 -0.22 -0.04 2.39 2.50 3gk3A1 GLN 151 HE21 -0.18 0.01 -0.06 -0.04 6.97 6.70 3gk3A1 GLN 151 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.50 3gk3A1 ALA 152 H 0.14 0.24 -0.09 -0.55 8.40 8.14 3gk3A1 ALA 152 HA 0.13 0.13 0.41 -0.75 4.34 4.25 3gk3A1 ALA 152 HB3 0.31 0.02 0.06 -0.04 1.41 1.76 3gk3A1 ASN 153 H 0.19 0.11 -0.14 -0.55 8.53 8.14 3gk3A1 ASN 153 HA -0.56 0.17 0.71 -0.75 4.76 4.32 3gk3A1 ASN 153 HB2 -0.32 0.02 -0.01 -0.04 2.88 2.53 3gk3A1 ASN 153 HB3 -0.12 0.03 0.08 -0.04 2.79 2.74 3gk3A1 ASN 153 HD21 0.05 0.42 0.03 -0.04 7.03 7.50 3gk3A1 ASN 153 HD22 0.03 0.15 -0.28 -0.04 7.74 7.60 3gk3A1 TYR 154 H 0.12 0.06 -0.14 -0.55 8.29 7.78 3gk3A1 TYR 154 HA -0.11 0.08 0.31 -0.75 4.56 4.09 3gk3A1 TYR 154 HB2 -0.04 -0.07 0.11 -0.04 3.06 3.02 3gk3A1 TYR 154 HB3 -0.01 0.02 0.08 -0.04 2.98 3.03 3gk3A1 TYR 154 HD2 -0.02 0.06 -0.04 -0.04 7.15 7.11 3gk3A1 TYR 154 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 3gk3A1 ALA 155 H 0.09 0.61 -0.06 -0.55 8.40 8.50 3gk3A1 ALA 155 HA -0.08 0.01 0.33 -0.75 4.34 3.84 3gk3A1 ALA 155 HB3 0.03 0.01 0.09 -0.04 1.41 1.51 3gk3A1 SER 156 H -0.05 0.29 -0.40 -0.55 8.46 7.76 3gk3A1 SER 156 HA -0.01 0.07 0.32 -0.75 4.49 4.12 3gk3A1 SER 156 HB2 -0.20 0.03 0.17 -0.04 3.95 3.91 3gk3A1 SER 156 HB3 0.05 -0.03 0.02 -0.04 3.93 3.93 3gk3A1 ALA 157 H -0.22 0.53 -0.03 -0.55 8.40 8.13 3gk3A1 ALA 157 HA -0.15 0.02 0.51 -0.75 4.34 3.97 3gk3A1 ALA 157 HB3 -0.23 -0.00 -0.01 -0.04 1.41 1.13 3gk3A1 LYS 158 H -0.32 0.71 -0.09 -0.55 8.42 8.16 3gk3A1 LYS 158 HA -0.18 0.10 0.50 -0.75 4.32 3.98 3gk3A1 LYS 158 HB2 -0.32 0.05 0.09 -0.04 1.87 1.65 3gk3A1 LYS 158 HB3 -0.22 -0.17 -0.00 -0.04 1.79 1.35 3gk3A1 LYS 158 HG2 -1.04 0.12 0.03 -0.04 1.46 0.53 3gk3A1 LYS 158 HG3 -0.94 -0.12 -0.14 -0.04 1.46 0.22 3gk3A1 LYS 158 HD2 -0.21 -0.06 -0.08 -0.04 1.69 1.30 3gk3A1 LYS 158 HD3 -0.26 -0.00 -0.07 -0.04 1.68 1.31 3gk3A1 LYS 158 HE2 -0.24 -0.12 -0.02 -0.04 2.99 2.57 3gk3A1 LYS 158 HE3 -0.11 -0.07 -0.07 -0.04 2.99 2.69 3gk3A1 ALA 159 H -0.10 0.79 -0.04 -0.55 8.40 8.51 3gk3A1 ALA 159 HA -0.02 0.00 0.53 -0.75 4.34 4.10 3gk3A1 ALA 159 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 3gk3A1 GLY 160 H -0.04 0.66 -0.16 -0.55 8.43 8.33 3gk3A1 GLY 160 HA2 0.02 -0.03 0.29 -0.51 4.01 3.78 3gk3A1 GLY 160 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 3gk3A1 ILE 161 H -0.02 0.36 -0.56 -0.55 8.25 7.47 3gk3A1 ILE 161 HA 0.05 -0.02 0.24 -0.75 4.18 3.70 3gk3A1 ILE 161 HB -0.02 0.20 0.08 -0.04 1.89 2.11 3gk3A1 ILE 161 HG12 -0.07 -0.06 0.04 -0.04 1.49 1.36 3gk3A1 ILE 161 HG13 -0.08 0.19 0.04 -0.04 1.21 1.32 3gk3A1 ILE 161 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.66 3gk3A1 ILE 161 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 3gk3A1 HIS 162 H 0.12 0.47 -0.22 -0.55 8.41 8.24 3gk3A1 HIS 162 HA 0.03 0.05 0.59 -0.75 4.63 4.56 3gk3A1 HIS 162 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 3gk3A1 HIS 162 HB3 0.00 0.09 0.02 -0.04 3.20 3.26 3gk3A1 HIS 162 HD2 -0.00 0.02 -0.07 -0.04 6.97 6.88 3gk3A1 HIS 162 HE1 -0.01 0.08 -0.69 -0.04 7.75 7.09 3gk3A1 GLY 163 H 0.06 0.37 -0.15 -0.55 8.43 8.17 3gk3A1 GLY 163 HA2 -0.06 0.03 0.44 -0.51 4.01 3.91 3gk3A1 GLY 163 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 3gk3A1 PHE 164 H 0.18 0.39 -0.20 -0.55 8.34 8.16 3gk3A1 PHE 164 HA -0.01 0.02 0.44 -0.75 4.62 4.32 3gk3A1 PHE 164 HB2 0.01 -0.02 0.04 -0.04 3.15 3.15 3gk3A1 PHE 164 HB3 0.00 0.18 0.10 -0.04 3.06 3.30 3gk3A1 PHE 164 HD2 0.03 0.02 -0.13 -0.04 7.28 7.16 3gk3A1 PHE 164 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 3gk3A1 PHE 164 HZ 0.03 0.05 -0.08 -0.04 7.32 7.28 3gk3A1 THR 165 H 0.10 0.40 -0.22 -0.55 8.28 8.01 3gk3A1 THR 165 HA -0.06 -0.01 0.24 -0.75 4.39 3.82 3gk3A1 THR 165 HB -0.02 0.10 0.15 -0.04 4.32 4.52 3gk3A1 THR 165 HG23 0.04 -0.01 -0.43 -0.04 1.22 0.78 3gk3A1 LYS 166 H -0.30 0.69 -0.11 -0.55 8.42 8.15 3gk3A1 LYS 166 HA -0.18 0.02 0.44 -0.75 4.32 3.84 3gk3A1 LYS 166 HB2 -0.21 0.05 0.16 -0.04 1.87 1.82 3gk3A1 LYS 166 HB3 -0.16 -0.04 0.06 -0.04 1.79 1.61 3gk3A1 LYS 166 HG2 -0.32 0.18 0.11 -0.04 1.46 1.39 3gk3A1 LYS 166 HG3 -0.92 0.12 0.08 -0.04 1.46 0.70 3gk3A1 LYS 166 HD2 -0.13 -0.03 0.01 -0.04 1.69 1.50 3gk3A1 LYS 166 HD3 -0.24 -0.03 -0.01 -0.04 1.68 1.35 3gk3A1 LYS 166 HE2 -0.38 0.05 -0.45 -0.04 2.99 2.17 3gk3A1 LYS 166 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 3gk3A1 THR 167 H -0.17 0.47 -0.11 -0.55 8.28 7.92 3gk3A1 THR 167 HA -0.11 0.03 0.48 -0.75 4.39 4.03 3gk3A1 THR 167 HB -0.20 0.06 0.13 -0.04 4.32 4.27 3gk3A1 THR 167 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.91 3gk3A1 LEU 168 H -0.40 0.64 -0.07 -0.55 8.37 7.99 3gk3A1 LEU 168 HA -0.21 -0.00 0.47 -0.75 4.35 3.85 3gk3A1 LEU 168 HB2 -0.82 0.00 0.06 -0.04 1.64 0.84 3gk3A1 LEU 168 HB3 -0.39 0.07 -0.02 -0.04 1.64 1.25 3gk3A1 LEU 168 HG -0.15 0.02 -0.09 -0.04 1.64 1.38 3gk3A1 LEU 168 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 3gk3A1 LEU 168 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 3gk3A1 ALA 169 H -0.17 0.57 -0.21 -0.55 8.40 8.04 3gk3A1 ALA 169 HA -0.10 0.01 0.47 -0.75 4.34 3.97 3gk3A1 ALA 169 HB3 -0.09 0.03 0.15 -0.04 1.41 1.45 3gk3A1 LEU 170 H -0.11 0.55 -0.08 -0.55 8.37 8.19 3gk3A1 LEU 170 HA -0.07 -0.00 0.39 -0.75 4.35 3.91 3gk3A1 LEU 170 HB2 -0.08 0.13 0.25 -0.04 1.64 1.90 3gk3A1 LEU 170 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.51 3gk3A1 LEU 170 HG -0.08 0.17 0.14 -0.04 1.64 1.83 3gk3A1 LEU 170 HD13 -0.06 -0.04 -0.01 -0.04 0.93 0.78 3gk3A1 LEU 170 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 3gk3A1 GLU 171 H -0.10 0.41 -0.18 -0.55 8.60 8.18 3gk3A1 GLU 171 HA -0.05 0.02 0.08 -0.75 4.29 3.59 3gk3A1 GLU 171 HB2 -0.08 0.02 0.08 -0.04 2.09 2.07 3gk3A1 GLU 171 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 3gk3A1 GLU 171 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.20 3gk3A1 GLU 171 HG3 -0.08 0.21 0.04 -0.04 2.34 2.47 3gk3A1 THR 172 H -0.08 0.46 -0.35 -0.55 8.28 7.76 3gk3A1 THR 172 HA -0.04 0.12 0.72 -0.75 4.39 4.43 3gk3A1 THR 172 HB -0.06 -0.07 0.00 -0.04 4.32 4.16 3gk3A1 THR 172 HG23 -0.06 -0.03 -0.09 -0.04 1.22 1.00 3gk3A1 ALA 173 H -0.06 0.40 -0.15 -0.55 8.40 8.05 3gk3A1 ALA 173 HA -0.06 0.21 0.29 -0.75 4.34 4.02 3gk3A1 ALA 173 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3gk3A1 LYS 174 H -0.03 0.12 -0.41 -0.55 8.42 7.54 3gk3A1 LYS 174 HA -0.01 0.16 0.70 -0.75 4.32 4.41 3gk3A1 ARG 175 H -0.03 0.51 -0.17 -0.55 8.46 8.22 3gk3A1 ARG 175 HA 0.00 0.18 0.75 -0.75 4.34 4.52 3gk3A1 ARG 175 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 3gk3A1 ARG 175 HB3 -0.00 0.05 0.23 -0.04 1.80 2.04 3gk3A1 ARG 175 HG2 -0.01 -0.09 -0.06 -0.04 1.67 1.46 3gk3A1 ARG 175 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 3gk3A1 ARG 175 HD2 0.00 0.10 -0.11 -0.04 3.22 3.17 3gk3A1 ARG 175 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.07 3gk3A1 GLY 176 H -0.02 0.18 -0.50 -0.55 8.43 7.55 3gk3A1 GLY 176 HA2 -0.01 0.02 0.21 -0.51 4.01 3.71 3gk3A1 GLY 176 HA3 0.01 0.22 0.09 -0.51 4.01 3.83 3gk3A1 ILE 177 H -0.08 0.20 -0.27 -0.55 8.25 7.55 3gk3A1 ILE 177 HA -0.27 0.27 0.95 -0.75 4.18 4.38 3gk3A1 ILE 177 HB -0.09 -0.00 -0.15 -0.04 1.89 1.61 3gk3A1 ILE 177 HG12 -0.12 -0.03 -0.33 -0.04 1.49 0.96 3gk3A1 ILE 177 HG13 -0.09 0.20 -0.60 -0.04 1.21 0.68 3gk3A1 ILE 177 HG23 -0.10 -0.05 -0.38 -0.04 0.93 0.35 3gk3A1 ILE 177 HD13 -0.04 -0.04 -0.27 -0.04 0.88 0.48 3gk3A1 THR 178 H -0.19 0.41 0.20 -0.55 8.28 8.16 3gk3A1 THR 178 HA -0.09 0.16 0.99 -0.75 4.39 4.70 3gk3A1 THR 178 HB -0.07 0.09 0.18 -0.04 4.32 4.48 3gk3A1 THR 178 HG23 -0.08 0.02 -0.14 -0.04 1.22 0.99 3gk3A1 VAL 179 H -0.06 0.13 0.22 -0.55 8.24 7.98 3gk3A1 VAL 179 HA -0.03 0.36 0.96 -0.75 4.13 4.67 3gk3A1 VAL 179 HB -0.08 -0.00 0.08 -0.04 2.12 2.07 3gk3A1 VAL 179 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.81 3gk3A1 VAL 179 HG23 -0.08 0.01 -0.40 -0.04 0.95 0.44 3gk3A1 ASN 180 H 0.01 0.57 0.35 -0.55 8.53 8.91 3gk3A1 ASN 180 HA 0.06 0.11 0.89 -0.75 4.76 5.07 3gk3A1 ASN 180 HB2 0.02 -0.00 -0.05 -0.04 2.88 2.81 3gk3A1 ASN 180 HB3 0.04 0.05 -0.01 -0.04 2.79 2.83 3gk3A1 ASN 180 HD21 -0.02 0.58 -0.10 -0.04 7.03 7.45 3gk3A1 ASN 180 HD22 -0.01 -0.01 -0.17 -0.04 7.74 7.51 3gk3A1 THR 181 H 0.10 0.69 0.36 -0.55 8.28 8.88 3gk3A1 THR 181 HA 0.05 0.32 1.02 -0.75 4.39 5.04 3gk3A1 THR 181 HB -0.10 -0.10 0.14 -0.04 4.32 4.22 3gk3A1 THR 181 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 3gk3A1 VAL 182 H 0.01 0.55 0.25 -0.55 8.24 8.50 3gk3A1 VAL 182 HA -0.00 0.22 0.87 -0.75 4.13 4.47 3gk3A1 VAL 182 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 3gk3A1 VAL 182 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3gk3A1 VAL 182 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 3gk3A1 SER 183 H -0.02 0.73 0.10 -0.55 8.46 8.73 3gk3A1 SER 183 HA -0.03 0.15 0.61 -0.75 4.49 4.47 3gk3A1 SER 183 HB2 -0.06 0.06 -0.13 -0.04 3.95 3.79 3gk3A1 SER 183 HB3 -0.06 -0.08 -0.28 -0.04 3.93 3.46 3gk3A1 PRO 184 HA -0.01 0.24 0.42 -0.51 4.44 4.59 3gk3A1 PRO 184 HB2 0.02 0.18 -0.02 -0.04 2.28 2.43 3gk3A1 PRO 184 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 3gk3A1 PRO 184 HG2 0.03 0.02 0.02 -0.04 2.03 2.05 3gk3A1 PRO 184 HG3 0.01 0.03 -0.05 -0.04 2.03 1.98 3gk3A1 PRO 184 HD2 0.00 0.11 -0.01 -0.04 3.68 3.74 3gk3A1 PRO 184 HD3 -0.01 0.37 -0.01 -0.04 3.65 3.96 3gk3A1 GLY 185 H -0.02 0.41 0.38 -0.55 8.43 8.65 3gk3A1 GLY 185 HA2 -0.18 0.05 0.80 -0.51 4.01 4.16 3gk3A1 GLY 185 HA3 -0.12 0.06 0.49 -0.51 4.01 3.93 3gk3A1 TYR 186 H -0.20 0.17 0.11 -0.55 8.29 7.82 3gk3A1 TYR 186 HA 0.02 0.03 0.39 -0.75 4.56 4.23 3gk3A1 TYR 186 HB2 0.01 0.04 0.07 -0.04 3.06 3.15 3gk3A1 TYR 186 HB3 0.01 0.04 -0.04 -0.04 2.98 2.96 3gk3A1 TYR 186 HD2 0.01 0.03 -0.04 -0.04 7.15 7.11 3gk3A1 TYR 186 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 3gk3A1 LEU 187 H 0.14 0.10 0.18 -0.55 8.37 8.25 3gk3A1 LEU 187 HA 0.07 0.22 0.73 -0.75 4.35 4.61 3gk3A1 LEU 187 HB2 0.06 -0.10 -0.04 -0.04 1.64 1.52 3gk3A1 LEU 187 HB3 0.04 0.02 -0.21 -0.04 1.64 1.45 3gk3A1 LEU 187 HG 0.07 0.21 -0.11 -0.04 1.64 1.77 3gk3A1 LEU 187 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.80 3gk3A1 LEU 187 HD23 0.04 0.01 -0.42 -0.04 0.89 0.49 3gk3A1 ALA 188 H 0.04 0.83 0.16 -0.55 8.40 8.89 3gk3A1 ALA 188 HA 0.02 0.09 0.71 -0.75 4.34 4.41 3gk3A1 ALA 188 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3gk3A1 THR 189 H 0.01 0.33 0.12 -0.55 8.28 8.19 3gk3A1 THR 189 HA 0.02 0.21 0.87 -0.75 4.39 4.74 3gk3A1 THR 189 HB 0.02 -0.10 0.15 -0.04 4.32 4.34 3gk3A1 THR 189 HG23 0.03 0.01 -0.15 -0.04 1.22 1.06 3gk3A1 ALA 190 H 0.02 0.19 0.14 -0.55 8.40 8.20 3gk3A1 ALA 190 HA 0.01 0.14 0.27 -0.75 4.34 4.00 3gk3A1 ALA 190 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3gk3A1 MET 191 H 0.01 -0.06 -0.31 -0.55 8.47 7.56 3gk3A1 MET 191 HA -0.01 0.09 0.48 -0.75 4.52 4.32 3gk3A1 VAL 192 H -0.01 0.07 0.05 -0.55 8.24 7.81 3gk3A1 VAL 192 HA -0.05 0.07 0.45 -0.75 4.13 3.84 3gk3A1 VAL 192 HB -0.02 0.06 0.18 -0.04 2.12 2.30 3gk3A1 VAL 192 HG13 -0.09 0.00 0.01 -0.04 0.97 0.86 3gk3A1 VAL 192 HG23 -0.04 -0.05 0.09 -0.04 0.95 0.91 3gk3A1 GLU 193 H -0.01 0.38 -0.18 -0.55 8.60 8.25 3gk3A1 GLU 193 HA -0.01 0.06 0.47 -0.75 4.29 4.06 3gk3A1 ALA 194 H -0.02 0.25 -0.72 -0.55 8.40 7.37 3gk3A1 ALA 194 HA -0.01 0.09 0.53 -0.75 4.34 4.19 3gk3A1 ALA 194 HB3 -0.02 0.02 0.14 -0.04 1.41 1.50 3gk3A1 ALA 202 HA -0.01 0.05 0.21 -0.75 4.34 3.84 3gk3A1 ALA 202 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 3gk3A1 LYS 203 H -0.02 0.01 0.18 -0.55 8.42 8.03 3gk3A1 LYS 203 HA -0.01 0.23 0.83 -0.75 4.32 4.61 3gk3A1 ILE 204 H -0.02 0.02 0.14 -0.55 8.25 7.83 3gk3A1 ILE 204 HA 0.07 0.12 0.28 -0.75 4.18 3.89 3gk3A1 ILE 204 HB -0.02 0.02 0.12 -0.04 1.89 1.97 3gk3A1 ILE 204 HG12 -0.09 0.05 0.13 -0.04 1.49 1.54 3gk3A1 ILE 204 HG13 -0.24 0.01 0.02 -0.04 1.21 0.97 3gk3A1 ILE 204 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 3gk3A1 ILE 204 HD13 -0.11 -0.07 -0.07 -0.04 0.88 0.58 3gk3A1 LEU 205 H 0.02 0.14 0.00 -0.55 8.37 7.98 3gk3A1 LEU 205 HA 0.06 -0.01 0.04 -0.75 4.35 3.68 3gk3A1 LEU 205 HB2 0.02 0.10 0.00 -0.04 1.64 1.72 3gk3A1 LEU 205 HB3 0.02 0.09 -0.10 -0.04 1.64 1.61 3gk3A1 LEU 205 HG 0.02 -0.14 -0.05 -0.04 1.64 1.43 3gk3A1 LEU 205 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 3gk3A1 LEU 205 HD23 0.03 0.04 -0.33 -0.04 0.89 0.59 3gk3A1 PRO 206 HA 0.02 0.12 0.45 -0.51 4.44 4.52 3gk3A1 PRO 206 HB2 0.02 0.05 -0.12 -0.04 2.28 2.19 3gk3A1 PRO 206 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 3gk3A1 PRO 206 HG2 0.01 0.16 -0.15 -0.04 2.03 2.01 3gk3A1 PRO 206 HG3 0.01 0.02 -0.07 -0.04 2.03 1.95 3gk3A1 PRO 206 HD2 0.02 0.05 -0.94 -0.04 3.68 2.78 3gk3A1 PRO 206 HD3 0.01 0.04 -0.19 -0.04 3.65 3.47 3gk3A1 GLN 207 H 0.06 0.48 -0.38 -0.55 8.47 8.08 3gk3A1 GLN 207 HA 0.04 0.06 0.51 -0.75 4.36 4.22 3gk3A1 GLN 207 HB2 0.12 0.13 0.09 -0.04 2.15 2.46 3gk3A1 GLN 207 HB3 0.07 -0.10 0.08 -0.04 2.02 2.02 3gk3A1 GLN 207 HG2 0.07 -0.05 0.05 -0.04 2.40 2.43 3gk3A1 GLN 207 HG3 0.08 0.21 0.15 -0.04 2.39 2.78 3gk3A1 GLN 207 HE21 0.17 -0.16 -0.02 -0.04 6.97 6.92 3gk3A1 GLN 207 HE22 0.08 0.25 0.03 -0.04 7.69 8.01 3gk3A1 ILE 208 H 0.05 0.54 -0.33 -0.55 8.25 7.97 3gk3A1 ILE 208 HA 0.03 0.16 0.76 -0.75 4.18 4.37 3gk3A1 ILE 208 HB 0.05 -0.03 0.12 -0.04 1.89 1.98 3gk3A1 ILE 208 HG12 0.07 -0.02 -0.15 -0.04 1.49 1.35 3gk3A1 ILE 208 HG13 0.11 0.10 -0.15 -0.04 1.21 1.22 3gk3A1 ILE 208 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 3gk3A1 ILE 208 HD13 0.13 -0.04 -0.17 -0.04 0.88 0.77 3gk3A1 PRO 209 HA 0.01 0.12 0.31 -0.51 4.44 4.37 3gk3A1 PRO 209 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 3gk3A1 PRO 209 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3gk3A1 PRO 209 HG2 -0.00 0.01 0.00 -0.04 2.03 2.00 3gk3A1 PRO 209 HG3 0.00 0.08 -0.06 -0.04 2.03 2.01 3gk3A1 PRO 209 HD2 0.01 -0.00 -0.22 -0.04 3.68 3.43 3gk3A1 PRO 209 HD3 0.01 0.40 -0.01 -0.04 3.65 4.02 3gk3A1 VAL 210 H 0.01 0.30 -0.05 -0.55 8.24 7.96 3gk3A1 VAL 210 HA 0.01 0.11 0.46 -0.75 4.13 3.96 3gk3A1 VAL 210 HB 0.01 -0.00 0.06 -0.04 2.12 2.15 3gk3A1 VAL 210 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 3gk3A1 VAL 210 HG23 0.02 -0.04 -0.03 -0.04 0.95 0.86 3gk3A1 GLY 211 H 0.02 0.30 -0.55 -0.55 8.43 7.65 3gk3A1 GLY 211 HA2 0.02 0.17 0.24 -0.51 4.01 3.93 3gk3A1 GLY 211 HA3 0.01 0.04 0.18 -0.51 4.01 3.74 3gk3A1 ARG 212 H 0.03 0.12 -0.27 -0.55 8.46 7.78 3gk3A1 ARG 212 HA 0.02 0.11 0.47 -0.75 4.34 4.19 3gk3A1 ARG 212 HB2 0.02 -0.01 0.05 -0.04 1.90 1.91 3gk3A1 ARG 212 HB3 0.02 0.13 -0.06 -0.04 1.80 1.84 3gk3A1 ARG 212 HG2 0.01 0.18 -0.23 -0.04 1.67 1.60 3gk3A1 ARG 212 HG3 0.02 -0.14 -0.26 -0.04 1.67 1.25 3gk3A1 ARG 212 HD2 0.02 0.17 -0.15 -0.04 3.22 3.21 3gk3A1 ARG 212 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 3gk3A1 LEU 213 H 0.03 0.13 0.05 -0.55 8.37 8.03 3gk3A1 LEU 213 HA 0.07 0.14 0.50 -0.75 4.35 4.31 3gk3A1 LEU 213 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.57 3gk3A1 LEU 213 HB3 0.05 -0.07 -0.32 -0.04 1.64 1.26 3gk3A1 LEU 213 HG 0.03 -0.01 -0.08 -0.04 1.64 1.54 3gk3A1 LEU 213 HD13 0.01 0.02 -0.17 -0.04 0.93 0.76 3gk3A1 LEU 213 HD23 0.06 -0.00 -0.25 -0.04 0.89 0.66 3gk3A1 GLY 214 H 0.06 0.57 0.25 -0.55 8.43 8.76 3gk3A1 GLY 214 HA2 0.03 0.11 0.50 -0.51 4.01 4.14 3gk3A1 GLY 214 HA3 0.03 0.02 0.24 -0.51 4.01 3.79 3gk3A1 ARG 215 H 0.03 0.15 0.15 -0.55 8.46 8.24 3gk3A1 ARG 215 HA 0.03 0.20 0.63 -0.75 4.34 4.45 3gk3A1 ARG 215 HB2 0.02 -0.04 0.12 -0.04 1.90 1.97 3gk3A1 ARG 215 HB3 0.03 -0.10 -0.01 -0.04 1.80 1.67 3gk3A1 ARG 215 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 3gk3A1 ARG 215 HG3 0.02 0.06 -0.00 -0.04 1.67 1.71 3gk3A1 ARG 215 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 3gk3A1 ARG 215 HD3 0.02 0.07 -0.01 -0.04 3.22 3.26 3gk3A1 PRO 216 HA 0.03 0.06 0.42 -0.51 4.44 4.45 3gk3A1 PRO 216 HB2 0.04 0.10 0.00 -0.04 2.28 2.38 3gk3A1 PRO 216 HB3 0.03 -0.03 -0.16 -0.04 2.02 1.82 3gk3A1 PRO 216 HG2 0.04 0.08 0.05 -0.04 2.03 2.15 3gk3A1 PRO 216 HG3 0.03 -0.08 -0.15 -0.04 2.03 1.79 3gk3A1 PRO 216 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 3gk3A1 PRO 216 HD3 0.03 0.17 0.24 -0.04 3.65 4.04 3gk3A1 ASP 217 H 0.04 0.18 -0.19 -0.55 8.40 7.88 3gk3A1 ASP 217 HA 0.04 0.11 0.29 -0.75 4.63 4.32 3gk3A1 ASP 217 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 3gk3A1 ASP 217 HB3 0.03 -0.02 -0.07 -0.04 2.70 2.60 3gk3A1 GLU 218 H 0.03 0.34 -0.60 -0.55 8.60 7.82 3gk3A1 GLU 218 HA 0.03 0.15 0.44 -0.75 4.29 4.15 3gk3A1 GLU 218 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 3gk3A1 GLU 218 HB3 0.02 0.02 -0.02 -0.04 1.99 1.98 3gk3A1 GLU 218 HG2 0.02 0.09 -0.00 -0.04 2.34 2.40 3gk3A1 GLU 218 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 3gk3A1 VAL 219 H 0.03 0.24 -0.01 -0.55 8.24 7.95 3gk3A1 VAL 219 HA 0.03 0.02 0.39 -0.75 4.13 3.81 3gk3A1 VAL 219 HB 0.03 0.11 0.11 -0.04 2.12 2.32 3gk3A1 VAL 219 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 3gk3A1 VAL 219 HG23 0.02 0.01 0.01 -0.04 0.95 0.96 3gk3A1 ALA 220 H 0.04 0.43 -0.41 -0.55 8.40 7.91 3gk3A1 ALA 220 HA 0.04 -0.00 0.12 -0.75 4.34 3.75 3gk3A1 ALA 220 HB3 0.05 0.02 -0.21 -0.04 1.41 1.23 3gk3A1 ALA 221 H 0.05 0.38 -0.30 -0.55 8.40 7.98 3gk3A1 ALA 221 HA 0.07 0.06 0.46 -0.75 4.34 4.17 3gk3A1 ALA 221 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 3gk3A1 LEU 222 H 0.05 0.46 -0.13 -0.55 8.37 8.21 3gk3A1 LEU 222 HA 0.10 0.03 0.38 -0.75 4.35 4.11 3gk3A1 LEU 222 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 3gk3A1 LEU 222 HB3 0.05 0.20 0.15 -0.04 1.64 2.00 3gk3A1 LEU 222 HG 0.07 0.01 -0.33 -0.04 1.64 1.35 3gk3A1 LEU 222 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 3gk3A1 LEU 222 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 3gk3A1 ILE 223 H 0.06 0.48 -0.21 -0.55 8.25 8.03 3gk3A1 ILE 223 HA 0.05 -0.01 0.26 -0.75 4.18 3.73 3gk3A1 ILE 223 HB 0.04 0.09 0.02 -0.04 1.89 2.01 3gk3A1 ILE 223 HG12 0.02 -0.03 -0.11 -0.04 1.49 1.33 3gk3A1 ILE 223 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.12 3gk3A1 ILE 223 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 3gk3A1 ILE 223 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.62 3gk3A1 ALA 224 H 0.08 0.47 -0.33 -0.55 8.40 8.08 3gk3A1 ALA 224 HA 0.05 0.02 0.33 -0.75 4.34 3.98 3gk3A1 ALA 224 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 3gk3A1 PHE 225 H 0.21 0.50 -0.18 -0.55 8.34 8.31 3gk3A1 PHE 225 HA 0.03 0.03 0.52 -0.75 4.62 4.45 3gk3A1 PHE 225 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 3gk3A1 PHE 225 HB3 0.02 0.12 0.15 -0.04 3.06 3.32 3gk3A1 PHE 225 HD2 0.03 0.00 -0.08 -0.04 7.28 7.19 3gk3A1 PHE 225 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.26 3gk3A1 PHE 225 HZ 0.04 0.09 -0.12 -0.04 7.32 7.29 3gk3A1 LEU 226 H 0.09 0.41 -0.12 -0.55 8.37 8.20 3gk3A1 LEU 226 HA -0.22 0.01 0.34 -0.75 4.35 3.73 3gk3A1 LEU 226 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 3gk3A1 LEU 226 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 3gk3A1 LEU 226 HG 0.14 0.14 -0.05 -0.04 1.64 1.83 3gk3A1 LEU 226 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.74 3gk3A1 LEU 226 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.89 3gk3A1 CYS 227 H -0.02 0.52 -0.23 -0.55 8.50 8.22 3gk3A1 CYS 227 HA -0.03 0.07 0.55 -0.75 4.58 4.42 3gk3A1 CYS 227 HB2 0.02 0.07 -0.01 -0.04 2.97 3.01 3gk3A1 CYS 227 HB3 0.04 -0.05 0.03 -0.04 2.97 2.95 3gk3A1 SER 228 H -0.16 0.33 -0.65 -0.55 8.46 7.43 3gk3A1 SER 228 HA 0.00 0.11 0.44 -0.75 4.49 4.30 3gk3A1 SER 228 HB2 -0.02 -0.09 0.15 -0.04 3.95 3.95 3gk3A1 SER 228 HB3 -0.05 0.25 0.17 -0.04 3.93 4.25 3gk3A1 ASP 229 H -0.00 0.14 0.15 -0.55 8.40 8.14 3gk3A1 ASP 229 HA 0.08 0.22 0.54 -0.75 4.63 4.72 3gk3A1 ASP 229 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 3gk3A1 ASP 229 HB3 0.03 -0.00 0.15 -0.04 2.70 2.83 3gk3A1 ASP 230 H -0.10 0.10 -0.32 -0.55 8.40 7.54 3gk3A1 ASP 230 HA 0.02 0.21 0.88 -0.75 4.63 4.99 3gk3A1 ASP 230 HB2 0.08 0.04 -0.02 -0.04 2.71 2.77 3gk3A1 ASP 230 HB3 0.19 -0.02 0.12 -0.04 2.70 2.95 3gk3A1 ALA 231 H -0.19 0.43 -0.34 -0.55 8.40 7.76 3gk3A1 ALA 231 HA -0.07 0.11 0.90 -0.75 4.34 4.54 3gk3A1 ALA 231 HB3 -0.60 0.07 0.07 -0.04 1.41 0.92 3gk3A1 GLY 232 H 0.01 0.18 -0.31 -0.55 8.43 7.77 3gk3A1 GLY 232 HA2 -0.01 0.20 0.40 -0.51 4.01 4.08 3gk3A1 GLY 232 HA3 0.04 0.07 0.27 -0.51 4.01 3.89 3gk3A1 PHE 233 H 0.16 0.04 -0.52 -0.55 8.34 7.47 3gk3A1 PHE 233 HA -0.00 0.23 0.78 -0.75 4.62 4.87 3gk3A1 PHE 233 HB2 0.02 -0.01 -0.08 -0.04 3.15 3.04 3gk3A1 PHE 233 HB3 0.03 -0.02 -0.08 -0.04 3.06 2.95 3gk3A1 PHE 233 HD2 0.02 0.03 0.00 -0.04 7.28 7.28 3gk3A1 PHE 233 HE2 0.01 -0.02 0.01 -0.04 7.38 7.35 3gk3A1 PHE 233 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 3gk3A1 VAL 234 H 0.06 0.38 -0.21 -0.55 8.24 7.91 3gk3A1 VAL 234 HA 0.00 0.12 0.94 -0.75 4.13 4.44 3gk3A1 VAL 234 HB 0.03 0.17 0.19 -0.04 2.12 2.46 3gk3A1 VAL 234 HG13 0.05 -0.04 -0.13 -0.04 0.97 0.82 3gk3A1 VAL 234 HG23 0.16 -0.03 -0.04 -0.04 0.95 1.01 3gk3A1 THR 235 H -0.08 0.28 0.05 -0.55 8.28 7.98 3gk3A1 THR 235 HA -0.04 0.10 0.59 -0.75 4.39 4.29 3gk3A1 THR 235 HB -0.09 0.16 -0.39 -0.04 4.32 3.97 3gk3A1 THR 235 HG23 -0.13 0.02 -0.21 -0.04 1.22 0.86 3gk3A1 GLY 236 H -0.03 0.79 0.39 -0.55 8.43 9.03 3gk3A1 GLY 236 HA2 -0.06 0.04 0.27 -0.51 4.01 3.75 3gk3A1 GLY 236 HA3 -0.06 0.09 0.64 -0.51 4.01 4.16 3gk3A1 ALA 237 H 0.04 0.05 -0.18 -0.55 8.40 7.77 3gk3A1 ALA 237 HA 0.11 0.18 0.57 -0.75 4.34 4.45 3gk3A1 ALA 237 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 3gk3A1 ASP 238 H -0.01 0.22 0.12 -0.55 8.40 8.18 3gk3A1 ASP 238 HA -0.13 0.28 1.07 -0.75 4.63 5.08 3gk3A1 ASP 238 HB2 -1.11 0.03 0.00 -0.04 2.71 1.59 3gk3A1 ASP 238 HB3 -0.26 0.01 0.15 -0.04 2.70 2.56 3gk3A1 LEU 239 H -0.02 0.69 0.17 -0.55 8.37 8.67 3gk3A1 LEU 239 HA -0.00 0.10 0.65 -0.75 4.35 4.35 3gk3A1 LEU 239 HB2 0.02 -0.04 0.14 -0.04 1.64 1.71 3gk3A1 LEU 239 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 3gk3A1 LEU 239 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 3gk3A1 LEU 239 HD13 0.03 0.03 -0.14 -0.04 0.93 0.80 3gk3A1 LEU 239 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 3gk3A1 ALA 240 H -0.01 0.23 0.18 -0.55 8.40 8.26 3gk3A1 ALA 240 HA -0.02 0.13 0.77 -0.75 4.34 4.47 3gk3A1 ALA 240 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 3gk3A1 ILE 241 H -0.01 0.46 -0.07 -0.55 8.25 8.07 3gk3A1 ILE 241 HA 0.00 0.12 0.71 -0.75 4.18 4.26 3gk3A1 ILE 241 HB 0.01 0.14 -0.23 -0.04 1.89 1.77 3gk3A1 ILE 241 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.35 3gk3A1 ILE 241 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 3gk3A1 ILE 241 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3gk3A1 ILE 241 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 3gk3A1 ASN 242 H -0.00 0.19 0.07 -0.55 8.53 8.24 3gk3A1 ASN 242 HA -0.02 0.08 1.09 -0.75 4.76 5.15 3gk3A1 ASN 242 HB2 -0.05 0.03 0.22 -0.04 2.88 3.03 3gk3A1 ASN 242 HB3 -0.03 0.11 -0.14 -0.04 2.79 2.69 3gk3A1 ASN 242 HD21 0.08 0.49 0.07 -0.04 7.03 7.63 3gk3A1 ASN 242 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 3gk3A1 GLY 243 H 0.00 0.13 0.07 -0.55 8.43 8.09 3gk3A1 GLY 243 HA2 0.01 0.11 0.32 -0.51 4.01 3.93 3gk3A1 GLY 243 HA3 0.01 0.16 0.43 -0.51 4.01 4.09 3gk3A1 GLY 244 H 0.00 -0.08 -0.31 -0.55 8.43 7.49 3gk3A1 GLY 244 HA2 -0.01 0.04 0.23 -0.51 4.01 3.77 3gk3A1 GLY 244 HA3 -0.00 0.19 0.65 -0.51 4.01 4.34 3gk3A1 MET 245 H -0.00 0.27 -0.25 -0.55 8.47 7.94 3gk3A1 MET 245 HA 0.01 0.35 0.39 -0.75 4.52 4.52 3gk3A1 MET 245 HB2 -0.03 0.17 0.22 -0.04 2.15 2.47 3gk3A1 MET 245 HB3 -0.04 -0.16 0.04 -0.04 2.03 1.84 3gk3A1 MET 245 HG2 -0.02 -0.00 0.05 -0.04 2.63 2.61 3gk3A1 MET 245 HG3 -0.00 0.32 -0.07 -0.04 2.56 2.76 3gk3A1 MET 245 HE3 -0.14 -0.07 0.13 -0.04 2.10 1.97 3gk3A1 HIS 246 H 0.05 0.00 -0.36 -0.55 8.41 7.56 3gk3A1 HIS 246 HA -0.02 0.21 0.66 -0.75 4.63 4.73 3gk3A1 HIS 246 HB2 -0.03 0.08 -0.09 -0.04 3.26 3.18 3gk3A1 HIS 246 HB3 -0.04 -0.15 -0.02 -0.04 3.20 2.95 3gk3A1 HIS 246 HD2 -0.03 -0.10 -0.30 -0.04 6.97 6.50 3gk3A1 HIS 246 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.69 3gk3A1 MET 247 H -0.57 0.39 0.19 -0.55 8.47 7.94 3gk3A1 MET 247 HA -0.12 0.12 0.70 -0.75 4.52 4.48 3gk3A1 MET 247 HB2 -0.14 0.06 -0.08 -0.04 2.15 1.95 3gk3A1 MET 247 HB3 -0.09 -0.07 0.00 -0.04 2.03 1.83 3gk3A1 MET 247 HG2 -0.05 -0.01 -0.04 -0.04 2.63 2.50 3gk3A1 MET 247 HG3 -0.06 0.06 -0.46 -0.04 2.56 2.07 3gk3A1 MET 247 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 3gk3A1 SER 248 H -0.10 0.14 0.05 -0.55 8.46 8.00 3gk3A1 SER 248 HA -0.04 0.05 0.02 -0.75 4.49 3.76 3gk3A1 SER 248 HB2 -0.06 0.02 0.10 -0.04 3.95 3.97 3gk3A1 SER 248 HB3 -0.03 0.05 0.09 -0.04 3.93 4.01