============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 27 1.000 16.135 61.307 45.461 -99.200 -91.000 PHE 29 1.000 14.096 59.706 39.759 -99.200 -91.000 TYR 32 0.840 18.514 66.083 44.135 -99.200 -91.000 TRP 33 1.040 23.820 63.524 36.363 -99.200 -91.000 TRP6 33 1.020 23.945 64.420 34.189 -99.200 -91.000 TRP 36 1.040 22.096 53.428 35.874 -99.200 -91.000 TRP6 36 1.020 21.304 51.740 37.368 -99.200 -91.000 TRP 47 1.040 29.350 58.671 35.565 -99.200 -91.000 TRP6 47 1.020 29.801 59.319 33.342 -99.200 -91.000 TYR 53 0.840 15.983 69.759 35.657 -99.200 -91.000 TYR 60 0.840 25.015 56.877 27.447 -99.200 -91.000 PHE 68 1.000 26.420 49.370 29.555 -99.200 -91.000 TYR 80 0.840 13.045 52.079 33.896 -99.200 -91.000 TYR 94 0.840 26.794 47.514 35.884 -99.200 -91.000 TYR 95 0.840 27.630 50.245 44.314 -99.200 -91.000 PHE 103 1.000 20.839 72.390 34.932 -99.200 -91.000 HIS 104 0.900 27.293 69.643 31.910 -99.200 -91.000 TRP 105 1.040 26.773 72.585 36.784 -99.200 -91.000 TRP6 105 1.020 25.607 73.579 34.984 -99.200 -91.000 TYR 111 0.840 21.917 60.873 50.561 -99.200 -91.000 TRP 112 1.040 27.587 56.458 46.199 -99.200 -91.000 TRP6 112 1.020 29.030 55.721 44.480 -99.200 -91.000 PHE 131 1.000 39.135 15.378 40.371 -99.200 -91.000 TYR 154 0.840 31.886 25.913 41.545 -99.200 -91.000 PHE 155 1.000 28.898 30.365 34.803 -99.200 -91.000 TRP 163 1.040 34.248 18.708 55.057 -99.200 -91.000 TRP6 163 1.020 35.750 17.186 54.076 -99.200 -91.000 HIS 173 0.900 39.204 28.501 56.013 -99.200 -91.000 PHE 175 1.000 41.129 27.846 52.487 -99.200 -91.000 TYR 185 0.840 32.750 31.160 39.670 -99.200 -91.000 TYR 203 0.840 37.586 12.343 59.264 -99.200 -91.000 HIS 209 0.900 26.808 24.083 40.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6aH1 GLN 1 HA -0.03 -0.10 0.23 -0.75 4.36 3.72 3g6aH1 GLN 1 HB2 -0.00 0.02 -0.10 -0.04 2.15 2.03 3g6aH1 GLN 1 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 3g6aH1 GLN 1 HG2 0.00 -0.02 0.04 -0.04 2.40 2.39 3g6aH1 GLN 1 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 3g6aH1 GLN 1 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3g6aH1 GLN 1 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 3g6aH1 VAL 2 H -0.19 0.03 0.10 -0.55 8.24 7.63 3g6aH1 VAL 2 HA 0.03 0.12 0.55 -0.75 4.13 4.08 3g6aH1 VAL 2 HB -0.99 -0.05 0.11 -0.04 2.12 1.15 3g6aH1 VAL 2 HG13 -0.52 -0.02 -0.20 -0.04 0.97 0.19 3g6aH1 VAL 2 HG23 -0.57 -0.00 -0.01 -0.04 0.95 0.33 3g6aH1 GLN 3 H 0.09 0.68 0.38 -0.55 8.47 9.08 3g6aH1 GLN 3 HA 0.02 0.13 0.79 -0.75 4.36 4.55 3g6aH1 GLN 3 HB2 0.01 0.12 -0.20 -0.04 2.15 2.03 3g6aH1 GLN 3 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 3g6aH1 GLN 3 HG2 0.02 -0.04 -0.18 -0.04 2.40 2.16 3g6aH1 GLN 3 HG3 0.03 -0.00 0.03 -0.04 2.39 2.41 3g6aH1 GLN 3 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 3g6aH1 GLN 3 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 3g6aH1 LEU 4 H 0.06 0.28 0.09 -0.55 8.37 8.26 3g6aH1 LEU 4 HA 0.03 0.21 0.72 -0.75 4.35 4.56 3g6aH1 LEU 4 HB2 0.07 0.02 -0.04 -0.04 1.64 1.65 3g6aH1 LEU 4 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 3g6aH1 LEU 4 HG 0.07 -0.02 -0.59 -0.04 1.64 1.07 3g6aH1 LEU 4 HD13 -0.03 -0.00 -0.31 -0.04 0.93 0.54 3g6aH1 LEU 4 HD23 0.16 0.01 -0.11 -0.04 0.89 0.92 3g6aH1 VAL 5 H -0.00 0.58 0.19 -0.55 8.24 8.46 3g6aH1 VAL 5 HA 0.05 0.06 1.03 -0.75 4.13 4.52 3g6aH1 VAL 5 HB -0.00 0.03 0.21 -0.04 2.12 2.32 3g6aH1 VAL 5 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 3g6aH1 VAL 5 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.81 3g6aH1 GLU 6 H 0.09 0.04 0.22 -0.55 8.60 8.41 3g6aH1 GLU 6 HA 0.14 0.30 0.98 -0.75 4.29 4.96 3g6aH1 GLU 6 HB2 0.17 -0.04 -0.07 -0.04 2.09 2.11 3g6aH1 GLU 6 HB3 0.35 0.09 0.07 -0.04 1.99 2.46 3g6aH1 GLU 6 HG2 0.31 0.08 0.00 -0.04 2.34 2.69 3g6aH1 GLU 6 HG3 0.05 0.02 -0.03 -0.04 2.34 2.33 3g6aH1 SER 7 H 0.14 0.66 0.48 -0.55 8.46 9.19 3g6aH1 SER 7 HA 0.05 0.05 0.55 -0.75 4.49 4.38 3g6aH1 SER 7 HB2 0.02 -0.05 0.17 -0.04 3.95 4.06 3g6aH1 SER 7 HB3 0.04 0.16 0.00 -0.04 3.93 4.08 3g6aH1 GLY 8 H 0.01 0.21 0.22 -0.55 8.43 8.32 3g6aH1 GLY 8 HA2 -0.02 0.03 0.39 -0.51 4.01 3.90 3g6aH1 GLY 8 HA3 -0.03 0.26 0.92 -0.51 4.01 4.66 3g6aH1 GLY 9 H -0.01 -0.09 -0.17 -0.55 8.43 7.62 3g6aH1 GLY 9 HA2 -0.10 0.06 0.43 -0.51 4.01 3.90 3g6aH1 GLY 9 HA3 -0.03 0.01 0.08 -0.51 4.01 3.56 3g6aH1 GLY 10 H -0.04 0.23 0.37 -0.55 8.43 8.44 3g6aH1 GLY 10 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 3g6aH1 GLY 10 HA3 -0.01 0.11 0.66 -0.51 4.01 4.25 3g6aH1 LEU 11 H 0.01 0.12 0.21 -0.55 8.37 8.17 3g6aH1 LEU 11 HA 0.06 0.27 0.92 -0.75 4.35 4.83 3g6aH1 LEU 11 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 3g6aH1 LEU 11 HB3 0.04 -0.02 0.17 -0.04 1.64 1.78 3g6aH1 LEU 11 HG 0.15 0.05 -0.16 -0.04 1.64 1.64 3g6aH1 LEU 11 HD13 0.31 0.04 0.02 -0.04 0.93 1.25 3g6aH1 LEU 11 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.97 3g6aH1 VAL 12 H 0.07 0.60 0.44 -0.55 8.24 8.80 3g6aH1 VAL 12 HA 0.02 0.07 0.64 -0.75 4.13 4.10 3g6aH1 VAL 12 HB -0.02 0.08 -0.42 -0.04 2.12 1.72 3g6aH1 VAL 12 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 3g6aH1 VAL 12 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 3g6aH1 GLN 13 H 0.01 0.11 0.15 -0.55 8.47 8.19 3g6aH1 GLN 13 HA 0.02 0.28 0.73 -0.75 4.36 4.63 3g6aH1 GLN 13 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.10 3g6aH1 GLN 13 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 3g6aH1 GLN 13 HG2 0.03 0.03 -0.08 -0.04 2.40 2.34 3g6aH1 GLN 13 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 3g6aH1 GLN 13 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 3g6aH1 GLN 13 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 3g6aH1 PRO 14 HA 0.01 0.13 0.16 -0.51 4.44 4.23 3g6aH1 PRO 14 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 3g6aH1 PRO 14 HB3 0.00 -0.01 0.05 -0.04 2.02 2.01 3g6aH1 PRO 14 HG2 -0.02 -0.00 -0.03 -0.04 2.03 1.94 3g6aH1 PRO 14 HG3 0.00 0.02 -0.19 -0.04 2.03 1.81 3g6aH1 PRO 14 HD2 -0.02 0.15 -0.04 -0.04 3.68 3.73 3g6aH1 PRO 14 HD3 -0.00 0.15 -0.30 -0.04 3.65 3.45 3g6aH1 GLY 15 H 0.01 0.82 0.13 -0.55 8.43 8.84 3g6aH1 GLY 15 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.84 3g6aH1 GLY 15 HA3 -0.01 0.08 0.63 -0.51 4.01 4.20 3g6aH1 GLY 16 H -0.00 0.39 -0.51 -0.55 8.43 7.76 3g6aH1 GLY 16 HA2 -0.02 0.08 0.48 -0.51 4.01 4.04 3g6aH1 GLY 16 HA3 -0.01 0.05 0.32 -0.51 4.01 3.85 3g6aH1 SER 17 H -0.04 0.20 0.22 -0.55 8.46 8.30 3g6aH1 SER 17 HA -0.07 0.29 0.96 -0.75 4.49 4.92 3g6aH1 SER 17 HB2 -0.08 0.11 0.09 -0.04 3.95 4.03 3g6aH1 SER 17 HB3 -0.04 -0.07 -0.12 -0.04 3.93 3.65 3g6aH1 LEU 18 H -0.16 0.72 0.36 -0.55 8.37 8.75 3g6aH1 LEU 18 HA -0.11 0.11 0.64 -0.75 4.35 4.24 3g6aH1 LEU 18 HB2 -0.19 -0.05 -0.13 -0.04 1.64 1.23 3g6aH1 LEU 18 HB3 -0.23 -0.01 -0.18 -0.04 1.64 1.18 3g6aH1 LEU 18 HG -0.08 0.05 -0.09 -0.04 1.64 1.48 3g6aH1 LEU 18 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 3g6aH1 LEU 18 HD23 -0.09 0.02 0.06 -0.04 0.89 0.85 3g6aH1 ARG 19 H -0.11 0.22 0.16 -0.55 8.46 8.17 3g6aH1 ARG 19 HA -0.21 0.29 1.08 -0.75 4.34 4.75 3g6aH1 ARG 19 HB2 -0.09 -0.04 0.00 -0.04 1.90 1.73 3g6aH1 ARG 19 HB3 -0.06 -0.02 0.11 -0.04 1.80 1.79 3g6aH1 ARG 19 HG2 0.06 0.11 -0.30 -0.04 1.67 1.51 3g6aH1 ARG 19 HG3 -0.04 -0.04 -0.13 -0.04 1.67 1.42 3g6aH1 ARG 19 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.03 3g6aH1 ARG 19 HD3 -0.04 -0.01 -0.11 -0.04 3.22 3.02 3g6aH1 LEU 20 H -0.31 0.55 0.32 -0.55 8.37 8.38 3g6aH1 LEU 20 HA -0.12 0.26 0.90 -0.75 4.35 4.64 3g6aH1 LEU 20 HB2 -0.90 -0.11 -0.01 -0.04 1.64 0.58 3g6aH1 LEU 20 HB3 -0.26 0.02 0.06 -0.04 1.64 1.42 3g6aH1 LEU 20 HG -0.59 0.04 -0.09 -0.04 1.64 0.96 3g6aH1 LEU 20 HD13 -0.84 -0.01 -0.10 -0.04 0.93 -0.06 3g6aH1 LEU 20 HD23 -0.25 0.01 -0.43 -0.04 0.89 0.18 3g6aH1 SER 21 H 0.09 0.60 0.44 -0.55 8.46 9.05 3g6aH1 SER 21 HA 0.12 0.30 0.81 -0.75 4.49 4.97 3g6aH1 SER 21 HB2 -0.19 -0.03 0.07 -0.04 3.95 3.76 3g6aH1 SER 21 HB3 0.15 0.02 -0.06 -0.04 3.93 3.99 3g6aH1 CYS 22 H -0.10 0.49 0.29 -0.55 8.50 8.63 3g6aH1 CYS 22 HA 0.03 0.24 0.76 -0.75 4.58 4.85 3g6aH1 CYS 22 HB2 -0.21 -0.01 -0.20 -0.04 2.97 2.51 3g6aH1 CYS 22 HB3 -0.16 -0.05 0.07 -0.04 2.97 2.79 3g6aH1 ALA 23 H -0.05 0.58 0.30 -0.55 8.40 8.69 3g6aH1 ALA 23 HA -0.22 0.24 1.05 -0.75 4.34 4.66 3g6aH1 ALA 23 HB3 -0.09 0.00 0.13 -0.04 1.41 1.41 3g6aH1 ALA 24 H -0.36 0.77 0.44 -0.55 8.40 8.71 3g6aH1 ALA 24 HA -0.02 0.26 0.96 -0.75 4.34 4.79 3g6aH1 ALA 24 HB3 -0.12 -0.04 0.05 -0.04 1.41 1.26 3g6aH1 SER 25 H 0.01 0.61 0.46 -0.55 8.46 8.99 3g6aH1 SER 25 HA -0.20 0.04 0.52 -0.75 4.49 4.10 3g6aH1 SER 25 HB2 -0.07 -0.06 0.18 -0.04 3.95 3.96 3g6aH1 SER 25 HB3 -0.09 0.12 -0.12 -0.04 3.93 3.80 3g6aH1 GLY 26 H -0.07 0.12 0.17 -0.55 8.43 8.10 3g6aH1 GLY 26 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 3g6aH1 GLY 26 HA3 0.03 0.40 0.26 -0.51 4.01 4.19 3g6aH1 PHE 27 H -0.22 0.21 -0.19 -0.55 8.34 7.58 3g6aH1 PHE 27 HA 0.02 0.12 0.34 -0.75 4.62 4.35 3g6aH1 PHE 27 HB2 0.03 -0.03 0.03 -0.04 3.15 3.14 3g6aH1 PHE 27 HB3 -0.11 0.14 -0.07 -0.04 3.06 2.98 3g6aH1 PHE 27 HD2 -0.04 0.09 -0.38 -0.04 7.28 6.91 3g6aH1 PHE 27 HE2 -0.04 0.08 -0.09 -0.04 7.38 7.29 3g6aH1 PHE 27 HZ 0.12 -0.01 -0.11 -0.04 7.32 7.28 3g6aH1 THR 28 H 0.31 0.22 0.03 -0.55 8.28 8.29 3g6aH1 THR 28 HA 0.01 0.09 0.66 -0.75 4.39 4.39 3g6aH1 THR 28 HB 0.14 0.03 0.15 -0.04 4.32 4.59 3g6aH1 THR 28 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 3g6aH1 PHE 29 H -0.07 0.29 0.17 -0.55 8.34 8.17 3g6aH1 PHE 29 HA -0.06 0.09 0.18 -0.75 4.62 4.07 3g6aH1 PHE 29 HB2 -0.50 0.08 0.06 -0.04 3.15 2.74 3g6aH1 PHE 29 HB3 -0.17 -0.03 0.16 -0.04 3.06 2.98 3g6aH1 PHE 29 HD2 -0.06 -0.00 -0.09 -0.04 7.28 7.09 3g6aH1 PHE 29 HE2 -0.03 -0.05 -0.24 -0.04 7.38 7.02 3g6aH1 PHE 29 HZ -0.07 0.01 -0.36 -0.04 7.32 6.87 3g6aH1 ASN 30 H 0.13 0.06 -0.08 -0.55 8.53 8.10 3g6aH1 ASN 30 HA -0.01 0.09 0.38 -0.75 4.76 4.47 3g6aH1 ASN 30 HB2 0.06 -0.05 -0.03 -0.04 2.88 2.83 3g6aH1 ASN 30 HB3 0.07 0.02 -0.01 -0.04 2.79 2.83 3g6aH1 ASN 30 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 3g6aH1 ASN 30 HD22 0.05 -0.00 -0.00 -0.04 7.74 7.74 3g6aH1 SER 31 H 0.07 0.43 -0.61 -0.55 8.46 7.80 3g6aH1 SER 31 HA -0.10 0.18 0.93 -0.75 4.49 4.75 3g6aH1 SER 31 HB2 -0.34 -0.06 0.14 -0.04 3.95 3.64 3g6aH1 SER 31 HB3 -0.12 -0.05 -0.08 -0.04 3.93 3.63 3g6aH1 TYR 32 H 0.04 0.51 -0.03 -0.55 8.29 8.25 3g6aH1 TYR 32 HA -0.05 0.10 0.78 -0.75 4.56 4.64 3g6aH1 TYR 32 HB2 0.03 -0.00 -0.03 -0.04 3.06 3.02 3g6aH1 TYR 32 HB3 -0.02 0.19 -0.09 -0.04 2.98 3.02 3g6aH1 TYR 32 HD2 0.13 0.13 -0.21 -0.04 7.15 7.15 3g6aH1 TYR 32 HE2 0.09 0.03 -0.07 -0.04 6.85 6.85 3g6aH1 TRP 33 H 0.24 0.60 0.35 -0.55 7.97 8.61 3g6aH1 TRP 33 HA -0.06 0.21 0.62 -0.75 4.62 4.63 3g6aH1 TRP 33 HB2 -0.12 -0.15 -0.33 -0.04 3.23 2.59 3g6aH1 TRP 33 HB3 -0.06 0.05 -0.06 -0.04 3.23 3.12 3g6aH1 TRP 33 HD1 -0.03 0.01 -0.51 -0.04 7.22 6.66 3g6aH1 TRP 33 HE1 0.19 0.02 -0.18 -0.04 10.20 10.18 3g6aH1 TRP 33 HE3 -0.08 0.04 -0.27 -0.04 7.59 7.24 3g6aH1 TRP 33 HZ2 0.21 0.01 -0.22 -0.04 7.44 7.40 3g6aH1 TRP 33 HZ3 0.06 -0.11 -0.12 -0.04 7.13 6.92 3g6aH1 TRP 33 HH2 0.08 -0.01 -0.29 -0.04 7.19 6.93 3g6aH1 ILE 34 H -0.54 0.47 0.26 -0.55 8.25 7.88 3g6aH1 ILE 34 HA -0.04 0.14 0.93 -0.75 4.18 4.47 3g6aH1 ILE 34 HB -0.21 -0.04 -0.05 -0.04 1.89 1.55 3g6aH1 ILE 34 HG12 -0.32 0.12 -0.21 -0.04 1.49 1.04 3g6aH1 ILE 34 HG13 -0.26 -0.05 -0.15 -0.04 1.21 0.71 3g6aH1 ILE 34 HG23 -0.15 0.01 -0.15 -0.04 0.93 0.61 3g6aH1 ILE 34 HD13 -0.05 0.05 -0.27 -0.04 0.88 0.57 3g6aH1 ASN 35 H -0.11 0.52 0.20 -0.55 8.53 8.60 3g6aH1 ASN 35 HA 0.13 0.17 1.09 -0.75 4.76 5.40 3g6aH1 ASN 35 HB2 -0.02 0.07 0.03 -0.04 2.88 2.92 3g6aH1 ASN 35 HB3 0.33 0.01 -0.01 -0.04 2.79 3.07 3g6aH1 ASN 35 HD21 0.19 0.30 -0.14 -0.04 7.03 7.35 3g6aH1 ASN 35 HD22 0.03 0.19 -0.22 -0.04 7.74 7.70 3g6aH1 TRP 36 H 0.18 0.57 0.37 -0.55 7.97 8.54 3g6aH1 TRP 36 HA 0.09 0.35 0.80 -0.75 4.62 5.11 3g6aH1 TRP 36 HB2 0.01 -0.09 0.14 -0.04 3.23 3.25 3g6aH1 TRP 36 HB3 0.16 0.04 -0.04 -0.04 3.23 3.35 3g6aH1 TRP 36 HD1 -0.00 -0.03 -0.19 -0.04 7.22 6.96 3g6aH1 TRP 36 HE1 0.01 0.10 -0.46 -0.04 10.20 9.81 3g6aH1 TRP 36 HE3 0.20 0.09 -0.33 -0.04 7.59 7.51 3g6aH1 TRP 36 HZ2 -0.04 0.05 -0.52 -0.04 7.44 6.89 3g6aH1 TRP 36 HZ3 0.09 0.02 -0.30 -0.04 7.13 6.90 3g6aH1 TRP 36 HH2 -0.01 0.09 -0.38 -0.04 7.19 6.85 3g6aH1 VAL 37 H 0.34 0.71 0.27 -0.55 8.24 9.02 3g6aH1 VAL 37 HA 0.20 0.07 0.91 -0.75 4.13 4.56 3g6aH1 VAL 37 HB 0.34 -0.01 -0.07 -0.04 2.12 2.33 3g6aH1 VAL 37 HG13 0.47 0.01 -0.31 -0.04 0.97 1.11 3g6aH1 VAL 37 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.70 3g6aH1 ARG 38 H 0.14 0.74 0.32 -0.55 8.46 9.10 3g6aH1 ARG 38 HA -0.08 0.27 1.16 -0.75 4.34 4.93 3g6aH1 ARG 38 HB2 -0.70 0.06 -0.14 -0.04 1.90 1.08 3g6aH1 ARG 38 HB3 -0.93 -0.08 -0.19 -0.04 1.80 0.56 3g6aH1 ARG 38 HG2 -0.05 0.06 -0.02 -0.04 1.67 1.63 3g6aH1 ARG 38 HG3 -0.07 -0.03 -0.17 -0.04 1.67 1.36 3g6aH1 ARG 38 HD2 -0.18 0.13 -0.20 -0.04 3.22 2.93 3g6aH1 ARG 38 HD3 -0.05 -0.06 -0.14 -0.04 3.22 2.93 3g6aH1 GLN 39 H -0.03 0.72 0.24 -0.55 8.47 8.86 3g6aH1 GLN 39 HA 0.10 0.27 0.80 -0.75 4.36 4.77 3g6aH1 GLN 39 HB2 0.33 -0.07 -0.16 -0.04 2.15 2.21 3g6aH1 GLN 39 HB3 0.18 -0.10 0.11 -0.04 2.02 2.17 3g6aH1 GLN 39 HG2 0.09 0.01 -0.16 -0.04 2.40 2.30 3g6aH1 GLN 39 HG3 0.10 0.27 -0.18 -0.04 2.39 2.54 3g6aH1 GLN 39 HE21 -0.02 -0.09 -0.06 -0.04 6.97 6.77 3g6aH1 GLN 39 HE22 0.03 0.23 0.01 -0.04 7.69 7.92 3g6aH1 ALA 40 H 0.04 0.15 0.05 -0.55 8.40 8.09 3g6aH1 ALA 40 HA 0.05 0.12 0.76 -0.75 4.34 4.51 3g6aH1 ALA 40 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 3g6aH1 PRO 41 HA 0.05 -0.01 0.27 -0.51 4.44 4.25 3g6aH1 PRO 41 HB2 0.06 0.03 0.06 -0.04 2.28 2.39 3g6aH1 PRO 41 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 3g6aH1 PRO 41 HG2 0.08 0.03 0.04 -0.04 2.03 2.14 3g6aH1 PRO 41 HG3 0.07 0.01 0.06 -0.04 2.03 2.12 3g6aH1 PRO 41 HD2 0.06 0.11 0.13 -0.04 3.68 3.95 3g6aH1 PRO 41 HD3 0.06 0.13 0.15 -0.04 3.65 3.96 3g6aH1 GLY 42 H 0.05 0.07 0.17 -0.55 8.43 8.17 3g6aH1 GLY 42 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 3g6aH1 GLY 42 HA3 0.04 0.00 0.49 -0.51 4.01 4.03 3g6aH1 LYS 43 H 0.05 0.60 -0.21 -0.55 8.42 8.30 3g6aH1 LYS 43 HA 0.03 0.10 0.82 -0.75 4.32 4.53 3g6aH1 LYS 43 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.84 3g6aH1 LYS 43 HB3 0.04 0.09 -0.05 -0.04 1.79 1.83 3g6aH1 LYS 43 HG2 0.05 0.21 0.04 -0.04 1.46 1.71 3g6aH1 LYS 43 HG3 0.04 -0.07 0.06 -0.04 1.46 1.45 3g6aH1 LYS 43 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 3g6aH1 LYS 43 HD3 0.04 0.01 0.02 -0.04 1.68 1.72 3g6aH1 LYS 43 HE2 0.05 -1.91 0.19 -0.04 2.99 1.28 3g6aH1 LYS 43 HE3 0.07 0.60 -0.01 -0.04 2.99 3.60 3g6aH1 GLY 44 H 0.04 0.05 0.10 -0.55 8.43 8.07 3g6aH1 GLY 44 HA2 0.03 0.12 0.52 -0.51 4.01 4.17 3g6aH1 GLY 44 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 3g6aH1 LEU 45 H 0.07 0.09 0.16 -0.55 8.37 8.15 3g6aH1 LEU 45 HA 0.15 0.29 0.72 -0.75 4.35 4.76 3g6aH1 LEU 45 HB2 0.15 -0.05 0.08 -0.04 1.64 1.78 3g6aH1 LEU 45 HB3 0.29 -0.01 -0.07 -0.04 1.64 1.81 3g6aH1 LEU 45 HG 0.01 -0.06 -0.03 -0.04 1.64 1.51 3g6aH1 LEU 45 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 3g6aH1 LEU 45 HD23 0.02 0.03 -0.15 -0.04 0.89 0.74 3g6aH1 GLU 46 H 0.18 0.67 0.28 -0.55 8.60 9.19 3g6aH1 GLU 46 HA 0.19 0.07 0.83 -0.75 4.29 4.62 3g6aH1 GLU 46 HB2 0.10 0.02 -0.12 -0.04 2.09 2.05 3g6aH1 GLU 46 HB3 0.08 -0.00 0.09 -0.04 1.99 2.12 3g6aH1 GLU 46 HG2 0.13 0.17 -0.12 -0.04 2.34 2.49 3g6aH1 GLU 46 HG3 0.12 -0.04 0.05 -0.04 2.34 2.43 3g6aH1 TRP 47 H 0.39 0.13 0.10 -0.55 7.97 8.05 3g6aH1 TRP 47 HA 0.14 0.07 0.65 -0.75 4.62 4.72 3g6aH1 TRP 47 HB2 0.09 0.04 0.06 -0.04 3.23 3.38 3g6aH1 TRP 47 HB3 0.09 -0.03 0.08 -0.04 3.23 3.33 3g6aH1 TRP 47 HD1 0.07 0.05 -0.05 -0.04 7.22 7.25 3g6aH1 TRP 47 HE1 0.26 0.05 -0.27 -0.04 10.20 10.19 3g6aH1 TRP 47 HE3 0.09 -0.03 -0.21 -0.04 7.59 7.41 3g6aH1 TRP 47 HZ2 0.26 -0.03 -0.29 -0.04 7.44 7.34 3g6aH1 TRP 47 HZ3 0.10 0.01 -0.39 -0.04 7.13 6.81 3g6aH1 TRP 47 HH2 0.12 -0.09 -0.49 -0.04 7.19 6.69 3g6aH1 VAL 48 H -0.53 0.57 0.43 -0.55 8.24 8.16 3g6aH1 VAL 48 HA -0.25 0.12 0.85 -0.75 4.13 4.10 3g6aH1 VAL 48 HB 0.09 0.09 -0.00 -0.04 2.12 2.26 3g6aH1 VAL 48 HG13 0.26 -0.01 -0.19 -0.04 0.97 0.99 3g6aH1 VAL 48 HG23 0.10 0.02 -0.19 -0.04 0.95 0.85 3g6aH1 SER 49 H -0.79 0.39 0.38 -0.55 8.46 7.89 3g6aH1 SER 49 HA -0.65 0.25 1.00 -0.75 4.49 4.33 3g6aH1 SER 49 HB2 0.08 0.00 -0.32 -0.04 3.95 3.67 3g6aH1 SER 49 HB3 0.17 -0.08 -0.07 -0.04 3.93 3.91 3g6aH1 GLY 50 H 0.09 0.57 0.42 -0.55 8.43 8.95 3g6aH1 GLY 50 HA2 0.07 0.25 0.84 -0.51 4.01 4.67 3g6aH1 GLY 50 HA3 0.79 -0.01 0.35 -0.51 4.01 4.63 3g6aH1 ILE 51 H -1.10 0.65 0.31 -0.55 8.25 7.57 3g6aH1 ILE 51 HA -0.80 0.20 1.10 -0.75 4.18 3.94 3g6aH1 ILE 51 HB -0.26 -0.02 -0.18 -0.04 1.89 1.39 3g6aH1 ILE 51 HG12 -0.27 0.15 -0.10 -0.04 1.49 1.23 3g6aH1 ILE 51 HG13 -0.26 0.04 0.11 -0.04 1.21 1.06 3g6aH1 ILE 51 HG23 -0.26 0.03 -0.05 -0.04 0.93 0.60 3g6aH1 ILE 51 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.64 3g6aH1 ALA 52 H -0.57 0.58 0.31 -0.55 8.40 8.19 3g6aH1 ALA 52 HA 0.03 0.14 0.43 -0.75 4.34 4.19 3g6aH1 ALA 52 HB3 0.11 -0.07 0.18 -0.04 1.41 1.59 3g6aH1 TYR 53 H 0.13 0.46 0.15 -0.55 8.29 8.48 3g6aH1 TYR 53 HA -0.22 0.33 0.25 -0.75 4.56 4.17 3g6aH1 TYR 53 HB2 -0.19 0.15 -0.16 -0.04 3.06 2.82 3g6aH1 TYR 53 HB3 -0.24 -0.07 -0.27 -0.04 2.98 2.36 3g6aH1 TYR 53 HD2 -0.35 0.24 0.03 -0.04 7.15 7.03 3g6aH1 TYR 53 HE2 -0.26 -0.02 -0.04 -0.04 6.85 6.49 3g6aH1 ASP 54 H -0.72 -0.07 -0.30 -0.55 8.40 6.77 3g6aH1 ASP 54 HA -0.46 0.25 0.64 -0.75 4.63 4.31 3g6aH1 ASP 54 HB2 -0.41 0.05 0.12 -0.04 2.71 2.43 3g6aH1 ASP 54 HB3 -1.54 0.05 -0.01 -0.04 2.70 1.16 3g6aH1 SER 55 H -0.26 0.52 -0.44 -0.55 8.46 7.73 3g6aH1 SER 55 HA -0.16 0.06 0.27 -0.75 4.49 3.91 3g6aH1 SER 55 HB2 -0.08 0.19 0.08 -0.04 3.95 4.10 3g6aH1 SER 55 HB3 -0.06 -0.02 0.20 -0.04 3.93 4.01 3g6aH1 SER 56 H -0.14 -0.10 -0.42 -0.55 8.46 7.26 3g6aH1 SER 56 HA -0.01 0.25 0.74 -0.75 4.49 4.71 3g6aH1 SER 56 HB2 0.06 0.02 0.07 -0.04 3.95 4.06 3g6aH1 SER 56 HB3 -0.01 0.07 0.02 -0.04 3.93 3.97 3g6aH1 ASN 57 H -0.03 0.08 -0.12 -0.55 8.53 7.91 3g6aH1 ASN 57 HA 0.09 0.20 0.78 -0.75 4.76 5.08 3g6aH1 ASN 57 HB2 0.20 0.04 -0.26 -0.04 2.88 2.82 3g6aH1 ASN 57 HB3 0.35 -0.14 0.01 -0.04 2.79 2.97 3g6aH1 ASN 57 HD21 -0.00 0.05 -0.06 -0.04 7.03 6.98 3g6aH1 ASN 57 HD22 0.36 -0.17 -0.04 -0.04 7.74 7.85 3g6aH1 THR 58 H 0.08 0.35 0.21 -0.55 8.28 8.37 3g6aH1 THR 58 HA -0.17 0.31 0.92 -0.75 4.39 4.71 3g6aH1 THR 58 HB -0.02 -0.03 -0.19 -0.04 4.32 4.03 3g6aH1 THR 58 HG23 0.15 0.00 -0.01 -0.04 1.22 1.31 3g6aH1 LEU 59 H -0.05 0.55 0.38 -0.55 8.37 8.70 3g6aH1 LEU 59 HA 0.16 0.17 0.89 -0.75 4.35 4.82 3g6aH1 LEU 59 HB2 0.72 -0.04 -0.02 -0.04 1.64 2.26 3g6aH1 LEU 59 HB3 0.58 0.05 -0.04 -0.04 1.64 2.18 3g6aH1 LEU 59 HG 0.36 -0.09 -0.47 -0.04 1.64 1.40 3g6aH1 LEU 59 HD13 0.18 -0.01 -0.11 -0.04 0.93 0.95 3g6aH1 LEU 59 HD23 0.15 0.04 0.03 -0.04 0.89 1.07 3g6aH1 TYR 60 H 0.32 0.28 0.20 -0.55 8.29 8.54 3g6aH1 TYR 60 HA -0.24 0.26 1.02 -0.75 4.56 4.85 3g6aH1 TYR 60 HB2 0.03 -0.06 0.01 -0.04 3.06 3.00 3g6aH1 TYR 60 HB3 -0.08 0.10 -0.01 -0.04 2.98 2.95 3g6aH1 TYR 60 HD2 0.03 0.02 -0.07 -0.04 7.15 7.10 3g6aH1 TYR 60 HE2 0.07 -0.03 -0.18 -0.04 6.85 6.67 3g6aH1 ALA 61 H -0.29 0.68 0.24 -0.55 8.40 8.48 3g6aH1 ALA 61 HA 0.30 0.05 0.60 -0.75 4.34 4.54 3g6aH1 ALA 61 HB3 0.00 0.05 0.17 -0.04 1.41 1.60 3g6aH1 ASP 62 H 0.13 0.18 0.19 -0.55 8.40 8.35 3g6aH1 ASP 62 HA 0.05 0.10 0.47 -0.75 4.63 4.49 3g6aH1 ASP 62 HB2 0.06 -0.01 0.12 -0.04 2.71 2.85 3g6aH1 ASP 62 HB3 0.04 0.06 0.08 -0.04 2.70 2.84 3g6aH1 SER 63 H 0.02 0.04 -0.32 -0.55 8.46 7.64 3g6aH1 SER 63 HA -0.03 0.09 0.35 -0.75 4.49 4.14 3g6aH1 SER 63 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 3g6aH1 SER 63 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.81 3g6aH1 VAL 64 H -0.11 0.30 -0.53 -0.55 8.24 7.35 3g6aH1 VAL 64 HA -0.49 0.17 0.67 -0.75 4.13 3.73 3g6aH1 VAL 64 HB -0.24 -0.10 -0.00 -0.04 2.12 1.74 3g6aH1 VAL 64 HG13 -0.16 0.00 -0.04 -0.04 0.97 0.73 3g6aH1 VAL 64 HG23 -0.87 0.00 -0.15 -0.04 0.95 -0.11 3g6aH1 LYS 65 H -0.09 0.15 -0.03 -0.55 8.42 7.89 3g6aH1 LYS 65 HA -0.27 -0.03 0.40 -0.75 4.32 3.67 3g6aH1 LYS 65 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 3g6aH1 LYS 65 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 3g6aH1 LYS 65 HG2 -0.05 0.05 -0.26 -0.04 1.46 1.16 3g6aH1 LYS 65 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 3g6aH1 LYS 65 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 3g6aH1 LYS 65 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3g6aH1 LYS 65 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3g6aH1 LYS 65 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 3g6aH1 GLY 66 H -0.29 0.12 0.18 -0.55 8.43 7.90 3g6aH1 GLY 66 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 3g6aH1 GLY 66 HA3 -0.08 0.13 0.59 -0.51 4.01 4.14 3g6aH1 ARG 67 H -0.15 0.38 -0.27 -0.55 8.46 7.86 3g6aH1 ARG 67 HA 0.00 0.14 0.87 -0.75 4.34 4.60 3g6aH1 ARG 67 HB2 -0.07 0.03 0.01 -0.04 1.90 1.83 3g6aH1 ARG 67 HB3 0.10 0.23 -0.01 -0.04 1.80 2.07 3g6aH1 ARG 67 HG2 -0.02 -0.04 -0.20 -0.04 1.67 1.37 3g6aH1 ARG 67 HG3 -0.07 0.05 -0.28 -0.04 1.67 1.32 3g6aH1 ARG 67 HD2 0.01 0.19 0.00 -0.04 3.22 3.38 3g6aH1 ARG 67 HD3 -0.03 -0.08 -0.05 -0.04 3.22 3.02 3g6aH1 PHE 68 H -0.05 0.21 0.19 -0.55 8.34 8.14 3g6aH1 PHE 68 HA -0.10 0.33 1.05 -0.75 4.62 5.15 3g6aH1 PHE 68 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.04 3g6aH1 PHE 68 HB3 -0.01 -0.04 -0.11 -0.04 3.06 2.86 3g6aH1 PHE 68 HD2 -0.04 -0.06 -0.38 -0.04 7.28 6.76 3g6aH1 PHE 68 HE2 0.06 0.04 -0.13 -0.04 7.38 7.32 3g6aH1 PHE 68 HZ 0.04 0.02 -0.09 -0.04 7.32 7.25 3g6aH1 THR 69 H 0.02 0.65 0.29 -0.55 8.28 8.68 3g6aH1 THR 69 HA 0.18 0.10 0.80 -0.75 4.39 4.71 3g6aH1 THR 69 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 3g6aH1 THR 69 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 3g6aH1 ILE 70 H 0.37 0.15 0.11 -0.55 8.25 8.33 3g6aH1 ILE 70 HA 0.16 0.28 0.85 -0.75 4.18 4.72 3g6aH1 ILE 70 HB 0.17 -0.06 -0.05 -0.04 1.89 1.91 3g6aH1 ILE 70 HG12 0.13 0.02 -0.10 -0.04 1.49 1.50 3g6aH1 ILE 70 HG13 0.41 0.16 0.05 -0.04 1.21 1.79 3g6aH1 ILE 70 HG23 -0.08 -0.00 -0.10 -0.04 0.93 0.71 3g6aH1 ILE 70 HD13 0.09 -0.03 -0.32 -0.04 0.88 0.58 3g6aH1 SER 71 H 0.22 0.57 0.36 -0.55 8.46 9.07 3g6aH1 SER 71 HA 0.07 0.11 0.55 -0.75 4.49 4.47 3g6aH1 SER 71 HB2 0.09 0.01 0.07 -0.04 3.95 4.08 3g6aH1 SER 71 HB3 0.07 0.10 -0.04 -0.04 3.93 4.02 3g6aH1 ARG 72 H 0.09 0.27 0.22 -0.55 8.46 8.49 3g6aH1 ARG 72 HA 0.23 0.19 0.90 -0.75 4.34 4.90 3g6aH1 ARG 72 HB2 0.28 0.06 0.04 -0.04 1.90 2.23 3g6aH1 ARG 72 HB3 0.08 0.02 -0.13 -0.04 1.80 1.73 3g6aH1 ARG 72 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 3g6aH1 ARG 72 HG3 0.07 -0.09 -0.21 -0.04 1.67 1.41 3g6aH1 ARG 72 HD2 -0.15 -0.02 -0.12 -0.04 3.22 2.90 3g6aH1 ARG 72 HD3 -0.13 -0.01 -0.11 -0.04 3.22 2.93 3g6aH1 ASP 73 H 0.18 0.84 0.25 -0.55 8.40 9.12 3g6aH1 ASP 73 HA 0.11 0.20 0.95 -0.75 4.63 5.13 3g6aH1 ASP 73 HB2 0.26 0.10 -0.00 -0.04 2.71 3.02 3g6aH1 ASP 73 HB3 0.10 -0.05 0.22 -0.04 2.70 2.94 3g6aH1 ASN 74 H 0.10 0.29 0.06 -0.55 8.53 8.42 3g6aH1 ASN 74 HA 0.32 0.08 0.36 -0.75 4.76 4.77 3g6aH1 ASN 74 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 3g6aH1 ASN 74 HB3 0.09 0.01 0.08 -0.04 2.79 2.93 3g6aH1 ASN 74 HD21 -0.07 0.51 0.19 -0.04 7.03 7.62 3g6aH1 ASN 74 HD22 -0.01 -0.07 0.08 -0.04 7.74 7.70 3g6aH1 SER 75 H 0.04 0.05 -0.25 -0.55 8.46 7.76 3g6aH1 SER 75 HA 0.01 0.15 0.57 -0.75 4.49 4.47 3g6aH1 SER 75 HB2 0.00 0.05 0.09 -0.04 3.95 4.06 3g6aH1 SER 75 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 3g6aH1 LYS 76 H -0.02 0.23 -0.24 -0.55 8.42 7.83 3g6aH1 LYS 76 HA -0.06 0.27 0.98 -0.75 4.32 4.75 3g6aH1 LYS 76 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 3g6aH1 LYS 76 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 3g6aH1 LYS 76 HG2 -0.01 0.08 -0.36 -0.04 1.46 1.13 3g6aH1 LYS 76 HG3 0.02 -0.07 -0.11 -0.04 1.46 1.26 3g6aH1 LYS 76 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 3g6aH1 LYS 76 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 3g6aH1 LYS 76 HE2 0.08 -0.04 -0.04 -0.04 2.99 2.95 3g6aH1 LYS 76 HE3 0.05 0.02 -0.03 -0.04 2.99 2.98 3g6aH1 ASN 77 H -0.16 0.11 -0.18 -0.55 8.53 7.75 3g6aH1 ASN 77 HA -1.05 -0.04 0.34 -0.75 4.76 3.26 3g6aH1 ASN 77 HB2 -0.31 0.26 -0.00 -0.04 2.88 2.78 3g6aH1 ASN 77 HB3 -0.57 -0.02 0.35 -0.04 2.79 2.50 3g6aH1 ASN 77 HD21 -0.14 -0.07 0.04 -0.04 7.03 6.81 3g6aH1 ASN 77 HD22 -0.21 0.17 0.07 -0.04 7.74 7.73 3g6aH1 THR 78 H -0.36 0.32 0.08 -0.55 8.28 7.77 3g6aH1 THR 78 HA -0.41 0.41 1.23 -0.75 4.39 4.86 3g6aH1 THR 78 HB -0.15 -0.13 -0.03 -0.04 4.32 3.96 3g6aH1 THR 78 HG23 -0.60 0.01 -0.14 -0.04 1.22 0.46 3g6aH1 LEU 79 H -0.25 0.64 0.42 -0.55 8.37 8.63 3g6aH1 LEU 79 HA 0.08 0.14 1.03 -0.75 4.35 4.85 3g6aH1 LEU 79 HB2 0.16 -0.01 -0.09 -0.04 1.64 1.66 3g6aH1 LEU 79 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.53 3g6aH1 LEU 79 HG 0.37 0.11 -0.12 -0.04 1.64 1.97 3g6aH1 LEU 79 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3g6aH1 LEU 79 HD23 -0.62 -0.03 -0.26 -0.04 0.89 -0.06 3g6aH1 TYR 80 H 0.30 0.69 0.35 -0.55 8.29 9.08 3g6aH1 TYR 80 HA 0.21 0.30 1.00 -0.75 4.56 5.32 3g6aH1 TYR 80 HB2 0.07 -0.07 -0.01 -0.04 3.06 3.00 3g6aH1 TYR 80 HB3 0.01 0.05 -0.02 -0.04 2.98 2.98 3g6aH1 TYR 80 HD2 0.04 0.06 -0.21 -0.04 7.15 7.00 3g6aH1 TYR 80 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.63 3g6aH1 LEU 81 H -0.11 0.56 0.18 -0.55 8.37 8.46 3g6aH1 LEU 81 HA -0.13 0.21 0.68 -0.75 4.35 4.36 3g6aH1 LEU 81 HB2 -1.77 -0.01 -0.11 -0.04 1.64 -0.29 3g6aH1 LEU 81 HB3 -1.13 -0.06 0.09 -0.04 1.64 0.49 3g6aH1 LEU 81 HG -0.64 0.05 -0.38 -0.04 1.64 0.62 3g6aH1 LEU 81 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.65 3g6aH1 LEU 81 HD23 -0.69 -0.01 -0.14 -0.04 0.89 0.00 3g6aH1 GLN 82 H -0.09 0.75 0.22 -0.55 8.47 8.80 3g6aH1 GLN 82 HA -0.19 0.13 0.89 -0.75 4.36 4.44 3g6aH1 GLN 82 HB2 -0.08 -0.03 0.05 -0.04 2.15 2.06 3g6aH1 GLN 82 HB3 -0.06 0.01 0.22 -0.04 2.02 2.15 3g6aH1 GLN 82 HG2 -0.06 -0.02 -0.07 -0.04 2.40 2.20 3g6aH1 GLN 82 HG3 -0.09 0.03 -0.28 -0.04 2.39 2.01 3g6aH1 GLN 82 HE21 -0.09 -0.05 -0.22 -0.04 6.97 6.58 3g6aH1 GLN 82 HE22 -0.09 0.02 -0.25 -0.04 7.69 7.33 3g6aH1 MET 83 H -0.34 0.82 0.38 -0.55 8.47 8.78 3g6aH1 MET 83 HA -0.59 0.11 0.89 -0.75 4.52 4.18 3g6aH1 MET 83 HB2 -0.49 -0.03 0.17 -0.04 2.15 1.77 3g6aH1 MET 83 HB3 -0.74 0.03 -0.06 -0.04 2.03 1.23 3g6aH1 MET 83 HG2 -2.16 -0.03 -0.18 -0.04 2.63 0.23 3g6aH1 MET 83 HG3 -0.87 0.02 -0.24 -0.04 2.56 1.43 3g6aH1 MET 83 HE3 -0.51 0.01 -0.15 -0.04 2.10 1.40 3g6aH1 ASN 84 H 0.05 0.66 0.20 -0.55 8.53 8.90 3g6aH1 ASN 84 HA -0.04 0.10 0.88 -0.75 4.76 4.94 3g6aH1 ASN 84 HB2 0.01 0.20 0.11 -0.04 2.88 3.16 3g6aH1 ASN 84 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.75 3g6aH1 ASN 84 HD21 -0.04 -0.07 -0.10 -0.04 7.03 6.78 3g6aH1 ASN 84 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 3g6aH1 SER 85 H -0.00 0.17 0.06 -0.55 8.46 8.14 3g6aH1 SER 85 HA 0.01 0.05 0.30 -0.75 4.49 4.09 3g6aH1 SER 85 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 3g6aH1 SER 85 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 3g6aH1 LEU 86 H 0.01 0.50 -0.30 -0.55 8.37 8.04 3g6aH1 LEU 86 HA 0.11 0.05 0.28 -0.75 4.35 4.03 3g6aH1 LEU 86 HB2 0.00 0.03 -0.17 -0.04 1.64 1.46 3g6aH1 LEU 86 HB3 0.03 -0.01 -0.25 -0.04 1.64 1.38 3g6aH1 LEU 86 HG -0.02 0.08 -0.37 -0.04 1.64 1.30 3g6aH1 LEU 86 HD13 -0.09 -0.02 -0.34 -0.04 0.93 0.44 3g6aH1 LEU 86 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 3g6aH1 ARG 87 H 0.08 0.20 0.16 -0.55 8.46 8.34 3g6aH1 ARG 87 HA 0.02 0.13 0.79 -0.75 4.34 4.53 3g6aH1 ARG 87 HB2 0.04 0.00 0.02 -0.04 1.90 1.92 3g6aH1 ARG 87 HB3 0.02 -0.11 0.10 -0.04 1.80 1.77 3g6aH1 ARG 87 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.63 3g6aH1 ARG 87 HG3 0.02 0.24 -0.21 -0.04 1.67 1.68 3g6aH1 ARG 87 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 3g6aH1 ARG 87 HD3 0.00 -0.08 0.00 -0.04 3.22 3.11 3g6aH1 ALA 88 H 0.02 0.17 0.14 -0.55 8.40 8.19 3g6aH1 ALA 88 HA 0.04 0.27 0.43 -0.75 4.34 4.33 3g6aH1 ALA 88 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3g6aH1 GLU 89 H 0.03 0.05 -0.08 -0.55 8.60 8.05 3g6aH1 GLU 89 HA 0.05 0.16 0.57 -0.75 4.29 4.32 3g6aH1 GLU 89 HB2 0.03 0.04 0.14 -0.04 2.09 2.27 3g6aH1 GLU 89 HB3 0.02 -0.03 0.10 -0.04 1.99 2.05 3g6aH1 GLU 89 HG2 0.03 0.07 -0.27 -0.04 2.34 2.13 3g6aH1 GLU 89 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 3g6aH1 ASP 90 H 0.09 0.39 -0.62 -0.55 8.40 7.71 3g6aH1 ASP 90 HA 0.16 0.14 0.75 -0.75 4.63 4.93 3g6aH1 ASP 90 HB2 0.15 0.14 0.00 -0.04 2.71 2.97 3g6aH1 ASP 90 HB3 0.32 -0.04 0.04 -0.04 2.70 2.98 3g6aH1 THR 91 H 0.10 0.40 -0.11 -0.55 8.28 8.12 3g6aH1 THR 91 HA 0.14 0.15 0.47 -0.75 4.39 4.41 3g6aH1 THR 91 HB 0.08 0.01 0.25 -0.04 4.32 4.62 3g6aH1 THR 91 HG23 0.10 -0.01 0.04 -0.04 1.22 1.31 3g6aH1 ALA 92 H 0.22 0.45 0.43 -0.55 8.40 8.95 3g6aH1 ALA 92 HA 0.06 0.02 0.43 -0.75 4.34 4.10 3g6aH1 ALA 92 HB3 -0.12 0.01 -0.40 -0.04 1.41 0.86 3g6aH1 VAL 93 H 0.01 0.58 0.25 -0.55 8.24 8.54 3g6aH1 VAL 93 HA 0.05 0.11 0.75 -0.75 4.13 4.28 3g6aH1 VAL 93 HB -0.11 0.01 0.12 -0.04 2.12 2.10 3g6aH1 VAL 93 HG13 -0.44 -0.00 -0.30 -0.04 0.97 0.18 3g6aH1 VAL 93 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.89 3g6aH1 TYR 94 H 0.24 0.63 0.26 -0.55 8.29 8.87 3g6aH1 TYR 94 HA 0.17 0.19 0.85 -0.75 4.56 5.02 3g6aH1 TYR 94 HB2 0.04 0.04 0.17 -0.04 3.06 3.27 3g6aH1 TYR 94 HB3 0.22 -0.03 -0.09 -0.04 2.98 3.03 3g6aH1 TYR 94 HD2 0.02 0.04 -0.11 -0.04 7.15 7.05 3g6aH1 TYR 94 HE2 0.12 0.06 -0.06 -0.04 6.85 6.93 3g6aH1 TYR 95 H 0.41 0.92 0.34 -0.55 8.29 9.42 3g6aH1 TYR 95 HA 0.27 -0.02 0.78 -0.75 4.56 4.84 3g6aH1 TYR 95 HB2 0.38 -0.00 0.02 -0.04 3.06 3.41 3g6aH1 TYR 95 HB3 0.38 0.04 -0.15 -0.04 2.98 3.21 3g6aH1 TYR 95 HD2 0.31 0.03 -0.32 -0.04 7.15 7.12 3g6aH1 TYR 95 HE2 0.11 0.07 -0.19 -0.04 6.85 6.79 3g6aH1 CYS 96 H 0.09 0.05 0.16 -0.55 8.50 8.25 3g6aH1 CYS 96 HA -0.77 0.33 0.94 -0.75 4.58 4.33 3g6aH1 CYS 96 HB2 -0.75 0.01 0.01 -0.04 2.97 2.20 3g6aH1 CYS 96 HB3 -0.17 -0.12 0.11 -0.04 2.97 2.75 3g6aH1 ALA 97 H -0.35 0.72 0.17 -0.55 8.40 8.40 3g6aH1 ALA 97 HA -0.31 0.27 1.11 -0.75 4.34 4.65 3g6aH1 ALA 97 HB3 -0.94 -0.02 -0.18 -0.04 1.41 0.23 3g6aH1 ARG 98 H -0.20 0.30 0.18 -0.55 8.46 8.19 3g6aH1 ARG 98 HA -0.13 0.01 0.62 -0.75 4.34 4.10 3g6aH1 ARG 98 HB2 -0.35 -0.05 0.09 -0.04 1.90 1.55 3g6aH1 ARG 98 HB3 -0.28 -0.16 0.16 -0.04 1.80 1.48 3g6aH1 ARG 98 HG2 -0.40 0.34 -0.02 -0.04 1.67 1.55 3g6aH1 ARG 98 HG3 -0.40 -0.03 -0.01 -0.04 1.67 1.19 3g6aH1 ARG 98 HD2 -1.96 -0.03 -0.10 -0.04 3.22 1.09 3g6aH1 ARG 98 HD3 -1.59 -0.07 -0.06 -0.04 3.22 1.45 3g6aH1 GLY 99 H 0.08 0.62 0.28 -0.55 8.43 8.86 3g6aH1 GLY 99 HA2 -0.03 0.20 0.16 -0.51 4.01 3.83 3g6aH1 GLY 99 HA3 0.12 -0.05 0.22 -0.51 4.01 3.78 3g6aH1 LEU 100 H -0.04 0.39 0.15 -0.55 8.37 8.33 3g6aH1 LEU 100 HA 0.04 0.08 0.63 -0.75 4.35 4.34 3g6aH1 LEU 100 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.68 3g6aH1 LEU 100 HB3 0.03 -0.08 0.03 -0.04 1.64 1.57 3g6aH1 LEU 100 HG -0.03 0.24 -0.15 -0.04 1.64 1.65 3g6aH1 LEU 100 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 3g6aH1 LEU 100 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3g6aH1 GLY 101 H 0.03 0.24 -0.04 -0.55 8.43 8.12 3g6aH1 GLY 101 HA2 -0.05 0.24 0.61 -0.51 4.01 4.30 3g6aH1 GLY 101 HA3 -0.03 -0.11 0.37 -0.51 4.01 3.73 3g6aH1 ALA 102 H -0.19 0.07 0.19 -0.55 8.40 7.93 3g6aH1 ALA 102 HA -0.13 0.05 0.34 -0.75 4.34 3.85 3g6aH1 ALA 102 HB3 -0.79 0.06 0.04 -0.04 1.41 0.68 3g6aH1 PHE 103 H -0.33 0.04 0.04 -0.55 8.34 7.53 3g6aH1 PHE 103 HA -0.08 0.20 0.72 -0.75 4.62 4.71 3g6aH1 PHE 103 HB2 -1.86 -0.01 0.03 -0.04 3.15 1.27 3g6aH1 PHE 103 HB3 -1.88 -0.03 0.06 -0.04 3.06 1.18 3g6aH1 PHE 103 HD2 -0.17 -0.02 0.00 -0.04 7.28 7.05 3g6aH1 PHE 103 HE2 0.09 0.05 -0.02 -0.04 7.38 7.45 3g6aH1 PHE 103 HZ 0.14 0.06 -0.03 -0.04 7.32 7.46 3g6aH1 HIS 104 H -0.26 0.19 0.09 -0.55 8.41 7.88 3g6aH1 HIS 104 HA -2.02 0.12 0.11 -0.75 4.63 2.09 3g6aH1 HIS 104 HB2 -0.38 0.07 -0.04 -0.04 3.26 2.87 3g6aH1 HIS 104 HB3 -0.22 0.03 0.01 -0.04 3.20 2.97 3g6aH1 HIS 104 HD2 0.03 -0.01 0.05 -0.04 6.97 6.99 3g6aH1 HIS 104 HE1 0.23 0.06 -0.02 -0.04 7.75 7.97 3g6aH1 TRP 105 H -1.12 0.05 -0.23 -0.55 7.97 6.12 3g6aH1 TRP 105 HA -0.25 0.13 0.36 -0.75 4.62 4.11 3g6aH1 TRP 105 HB2 -0.20 0.08 0.06 -0.04 3.23 3.13 3g6aH1 TRP 105 HB3 -0.37 0.01 0.05 -0.04 3.23 2.88 3g6aH1 TRP 105 HD1 -0.13 0.07 -0.41 -0.04 7.22 6.71 3g6aH1 TRP 105 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.10 3g6aH1 TRP 105 HE3 -0.64 0.02 -0.00 -0.04 7.59 6.92 3g6aH1 TRP 105 HZ2 -0.24 0.04 -0.02 -0.04 7.44 7.18 3g6aH1 TRP 105 HZ3 -0.24 0.04 -0.01 -0.04 7.13 6.89 3g6aH1 TRP 105 HH2 -0.68 0.05 -0.01 -0.04 7.19 6.51 3g6aH1 ASP 106 H -0.68 0.30 -0.54 -0.55 8.40 6.93 3g6aH1 ASP 106 HA -0.02 0.20 0.65 -0.75 4.63 4.70 3g6aH1 ASP 106 HB2 -0.27 0.08 -0.14 -0.04 2.71 2.34 3g6aH1 ASP 106 HB3 -0.07 -0.13 0.15 -0.04 2.70 2.61 3g6aH1 MET 107 H -0.47 0.39 -0.44 -0.55 8.47 7.41 3g6aH1 MET 107 HA -0.60 0.05 0.07 -0.75 4.52 3.28 3g6aH1 MET 107 HB2 -1.08 -0.06 -0.06 -0.04 2.15 0.91 3g6aH1 MET 107 HB3 -1.40 0.09 0.05 -0.04 2.03 0.73 3g6aH1 MET 107 HG2 -0.51 0.08 -0.05 -0.04 2.63 2.11 3g6aH1 MET 107 HG3 -0.47 0.01 -0.43 -0.04 2.56 1.63 3g6aH1 MET 107 HE3 -0.52 -0.01 -0.07 -0.04 2.10 1.46 3g6aH1 GLN 108 H -0.19 0.03 -0.41 -0.55 8.47 7.36 3g6aH1 GLN 108 HA -0.13 0.06 0.41 -0.75 4.36 3.95 3g6aH1 GLN 108 HB2 -0.07 -0.05 -0.00 -0.04 2.15 2.00 3g6aH1 GLN 108 HB3 -0.04 0.11 -0.02 -0.04 2.02 2.03 3g6aH1 GLN 108 HG2 -0.10 0.02 -0.02 -0.04 2.40 2.25 3g6aH1 GLN 108 HG3 -0.14 -0.09 -0.02 -0.04 2.39 2.10 3g6aH1 GLN 108 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3g6aH1 GLN 108 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 3g6aH1 PRO 109 HA -0.22 0.36 0.29 -0.51 4.44 4.36 3g6aH1 PRO 109 HB2 -0.19 -0.01 -0.13 -0.04 2.28 1.90 3g6aH1 PRO 109 HB3 -1.08 0.01 -0.16 -0.04 2.02 0.75 3g6aH1 PRO 109 HG2 -0.27 -0.03 -0.05 -0.04 2.03 1.64 3g6aH1 PRO 109 HG3 -0.32 0.05 -0.06 -0.04 2.03 1.66 3g6aH1 PRO 109 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 3g6aH1 PRO 109 HD3 -0.09 0.09 0.17 -0.04 3.65 3.77 3g6aH1 ASP 110 H -0.15 0.66 0.18 -0.55 8.40 8.53 3g6aH1 ASP 110 HA -0.04 0.21 0.80 -0.75 4.63 4.86 3g6aH1 ASP 110 HB2 -0.23 -0.06 0.02 -0.04 2.71 2.40 3g6aH1 ASP 110 HB3 -0.08 -0.00 -0.02 -0.04 2.70 2.56 3g6aH1 TYR 111 H -0.05 0.16 0.16 -0.55 8.29 8.01 3g6aH1 TYR 111 HA 0.13 0.20 0.86 -0.75 4.56 5.00 3g6aH1 TYR 111 HB2 -0.24 -0.07 0.09 -0.04 3.06 2.80 3g6aH1 TYR 111 HB3 -0.06 0.05 -0.07 -0.04 2.98 2.85 3g6aH1 TYR 111 HD2 -0.13 0.02 -0.00 -0.04 7.15 7.00 3g6aH1 TYR 111 HE2 -0.06 0.00 -0.00 -0.04 6.85 6.75 3g6aH1 TRP 112 H 0.44 0.25 0.18 -0.55 7.97 8.29 3g6aH1 TRP 112 HA 0.01 0.20 1.04 -0.75 4.62 5.12 3g6aH1 TRP 112 HB2 -0.08 0.03 0.02 -0.04 3.23 3.16 3g6aH1 TRP 112 HB3 -0.12 0.01 -0.00 -0.04 3.23 3.08 3g6aH1 TRP 112 HD1 -0.09 -0.01 -0.34 -0.04 7.22 6.74 3g6aH1 TRP 112 HE1 -0.09 0.10 -0.31 -0.04 10.20 9.86 3g6aH1 TRP 112 HE3 -0.48 0.01 -0.17 -0.04 7.59 6.90 3g6aH1 TRP 112 HZ2 -0.04 0.02 -0.12 -0.04 7.44 7.27 3g6aH1 TRP 112 HZ3 -0.05 -0.04 -0.19 -0.04 7.13 6.81 3g6aH1 TRP 112 HH2 0.02 -0.05 -0.13 -0.04 7.19 6.98 3g6aH1 GLY 113 H 0.24 0.41 0.27 -0.55 8.43 8.80 3g6aH1 GLY 113 HA2 0.16 0.18 0.77 -0.51 4.01 4.62 3g6aH1 GLY 113 HA3 0.17 -0.10 0.48 -0.51 4.01 4.05 3g6aH1 GLN 114 H 0.16 0.13 0.31 -0.55 8.47 8.52 3g6aH1 GLN 114 HA 0.25 0.17 0.71 -0.75 4.36 4.73 3g6aH1 GLN 114 HB2 0.10 -0.02 0.20 -0.04 2.15 2.39 3g6aH1 GLN 114 HB3 0.11 0.02 0.13 -0.04 2.02 2.24 3g6aH1 GLN 114 HG2 0.10 -0.01 0.06 -0.04 2.40 2.50 3g6aH1 GLN 114 HG3 0.08 -0.01 0.07 -0.04 2.39 2.49 3g6aH1 GLN 114 HE21 0.08 -0.01 0.04 -0.04 6.97 7.04 3g6aH1 GLN 114 HE22 0.09 -0.01 0.07 -0.04 7.69 7.80 3g6aH1 GLY 115 H 0.17 -0.15 0.08 -0.55 8.43 7.99 3g6aH1 GLY 115 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 3g6aH1 GLY 115 HA3 -0.29 0.14 0.17 -0.51 4.01 3.53 3g6aH1 THR 116 H 0.10 0.59 0.28 -0.55 8.28 8.71 3g6aH1 THR 116 HA 0.05 0.18 0.83 -0.75 4.39 4.70 3g6aH1 THR 116 HB 0.10 0.07 -0.34 -0.04 4.32 4.11 3g6aH1 THR 116 HG23 0.12 0.05 -0.04 -0.04 1.22 1.31 3g6aH1 LEU 117 H 0.03 0.16 0.10 -0.55 8.37 8.12 3g6aH1 LEU 117 HA 0.08 0.15 0.75 -0.75 4.35 4.58 3g6aH1 LEU 117 HB2 0.03 0.01 0.01 -0.04 1.64 1.65 3g6aH1 LEU 117 HB3 0.03 -0.01 0.07 -0.04 1.64 1.68 3g6aH1 LEU 117 HG 0.06 0.00 -0.48 -0.04 1.64 1.17 3g6aH1 LEU 117 HD13 0.07 0.02 -0.20 -0.04 0.93 0.78 3g6aH1 LEU 117 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.78 3g6aH1 VAL 118 H 0.14 0.60 0.32 -0.55 8.24 8.75 3g6aH1 VAL 118 HA -0.00 0.11 0.98 -0.75 4.13 4.47 3g6aH1 VAL 118 HB 0.14 0.10 0.23 -0.04 2.12 2.55 3g6aH1 VAL 118 HG13 -0.08 -0.00 -0.23 -0.04 0.97 0.62 3g6aH1 VAL 118 HG23 -0.26 -0.02 -0.12 -0.04 0.95 0.50 3g6aH1 THR 119 H 0.04 0.57 0.13 -0.55 8.28 8.47 3g6aH1 THR 119 HA 0.10 0.13 0.96 -0.75 4.39 4.83 3g6aH1 THR 119 HB 0.09 -0.04 0.07 -0.04 4.32 4.40 3g6aH1 THR 119 HG23 0.17 0.00 -0.13 -0.04 1.22 1.22 3g6aH1 VAL 120 H 0.09 0.21 0.13 -0.55 8.24 8.11 3g6aH1 VAL 120 HA 0.06 0.41 0.98 -0.75 4.13 4.83 3g6aH1 VAL 120 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 3g6aH1 VAL 120 HG13 0.03 -0.04 -0.67 -0.04 0.97 0.25 3g6aH1 VAL 120 HG23 0.05 0.01 -0.34 -0.04 0.95 0.64 3g6aH1 SER 121 H 0.08 0.64 0.30 -0.55 8.46 8.94 3g6aH1 SER 121 HA -0.00 0.09 0.90 -0.75 4.49 4.73 3g6aH1 SER 121 HB2 0.14 0.04 -0.14 -0.04 3.95 3.96 3g6aH1 SER 121 HB3 0.22 0.04 -0.01 -0.04 3.93 4.14 3g6aH1 SER 122 H -0.09 0.13 0.16 -0.55 8.46 8.11 3g6aH1 SER 122 HA -0.08 0.22 0.88 -0.75 4.49 4.76 3g6aH1 SER 122 HB2 -0.06 0.02 0.16 -0.04 3.95 4.03 3g6aH1 SER 122 HB3 -0.05 -0.02 0.10 -0.04 3.93 3.92 3g6aH1 ALA 123 H -0.42 -0.03 -0.26 -0.55 8.40 7.15 3g6aH1 ALA 123 HA -0.27 0.02 0.35 -0.75 4.34 3.69 3g6aH1 ALA 123 HB3 -1.04 0.02 -0.05 -0.04 1.41 0.30 3g6aH1 SER 124 H -0.12 0.07 0.11 -0.55 8.46 7.97 3g6aH1 SER 124 HA -0.00 0.13 0.77 -0.75 4.49 4.63 3g6aH1 SER 124 HB2 0.02 0.10 -0.08 -0.04 3.95 3.95 3g6aH1 SER 124 HB3 0.02 -0.03 0.11 -0.04 3.93 3.98 3g6aH1 THR 125 H 0.13 0.06 0.08 -0.55 8.28 8.00 3g6aH1 THR 125 HA 0.38 0.21 0.28 -0.75 4.39 4.50 3g6aH1 THR 125 HB 0.11 -0.05 0.10 -0.04 4.32 4.43 3g6aH1 THR 125 HG23 0.11 0.03 -0.14 -0.04 1.22 1.18 3g6aH1 LYS 126 H 0.33 0.77 0.32 -0.55 8.42 9.29 3g6aH1 LYS 126 HA 0.13 0.03 0.80 -0.75 4.32 4.52 3g6aH1 LYS 126 HB2 0.12 0.09 -0.40 -0.04 1.87 1.64 3g6aH1 LYS 126 HB3 0.15 -0.10 -0.04 -0.04 1.79 1.76 3g6aH1 LYS 126 HG2 0.07 0.19 0.05 -0.04 1.46 1.73 3g6aH1 LYS 126 HG3 0.06 -0.07 0.02 -0.04 1.46 1.44 3g6aH1 LYS 126 HD2 0.04 -0.12 -0.06 -0.04 1.69 1.51 3g6aH1 LYS 126 HD3 0.07 -0.04 -0.15 -0.04 1.68 1.52 3g6aH1 LYS 126 HE2 0.05 -0.09 0.03 -0.04 2.99 2.94 3g6aH1 LYS 126 HE3 0.05 0.29 0.06 -0.04 2.99 3.36 3g6aH1 GLY 127 H 0.11 0.12 0.15 -0.55 8.43 8.26 3g6aH1 GLY 127 HA2 0.11 0.04 0.63 -0.51 4.01 4.28 3g6aH1 GLY 127 HA3 0.09 0.02 0.30 -0.51 4.01 3.91 3g6aH1 PRO 128 HA 0.05 0.39 0.24 -0.51 4.44 4.61 3g6aH1 PRO 128 HB2 -0.07 -0.00 -0.27 -0.04 2.28 1.90 3g6aH1 PRO 128 HB3 -0.02 -0.03 -0.28 -0.04 2.02 1.65 3g6aH1 PRO 128 HG2 -0.12 -0.00 -0.14 -0.04 2.03 1.73 3g6aH1 PRO 128 HG3 -0.26 -0.01 -0.17 -0.04 2.03 1.55 3g6aH1 PRO 128 HD2 -0.06 0.03 0.12 -0.04 3.68 3.73 3g6aH1 PRO 128 HD3 -0.41 0.14 0.10 -0.04 3.65 3.43 3g6aH1 SER 129 H -0.02 0.67 0.29 -0.55 8.46 8.85 3g6aH1 SER 129 HA -0.21 0.14 0.84 -0.75 4.49 4.50 3g6aH1 SER 129 HB2 -0.09 -0.06 0.13 -0.04 3.95 3.89 3g6aH1 SER 129 HB3 -0.59 -0.02 0.01 -0.04 3.93 3.29 3g6aH1 VAL 130 H -0.40 0.21 0.07 -0.55 8.24 7.57 3g6aH1 VAL 130 HA -0.22 0.33 1.03 -0.75 4.13 4.51 3g6aH1 VAL 130 HB -0.18 -0.02 -0.01 -0.04 2.12 1.88 3g6aH1 VAL 130 HG13 -0.13 -0.00 -0.21 -0.04 0.97 0.59 3g6aH1 VAL 130 HG23 -0.15 0.01 -0.30 -0.04 0.95 0.48 3g6aH1 PHE 131 H -0.02 0.62 0.33 -0.55 8.34 8.73 3g6aH1 PHE 131 HA 0.01 0.21 0.91 -0.75 4.62 5.00 3g6aH1 PHE 131 HB2 0.02 -0.07 0.07 -0.04 3.15 3.13 3g6aH1 PHE 131 HB3 0.02 0.10 0.07 -0.04 3.06 3.20 3g6aH1 PHE 131 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 3g6aH1 PHE 131 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3g6aH1 PHE 131 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 3g6aH1 PRO 132 HA 0.13 0.15 0.73 -0.51 4.44 4.94 3g6aH1 PRO 132 HB2 0.10 -0.01 0.01 -0.04 2.28 2.34 3g6aH1 PRO 132 HB3 0.11 0.09 0.10 -0.04 2.02 2.28 3g6aH1 PRO 132 HG2 0.10 0.02 0.14 -0.04 2.03 2.25 3g6aH1 PRO 132 HG3 0.09 0.10 0.13 -0.04 2.03 2.32 3g6aH1 PRO 132 HD2 0.20 0.07 0.26 -0.04 3.68 4.17 3g6aH1 PRO 132 HD3 0.18 0.17 0.27 -0.04 3.65 4.23 3g6aH1 LEU 133 H 0.15 0.68 0.17 -0.55 8.37 8.81 3g6aH1 LEU 133 HA 0.06 0.13 0.76 -0.75 4.35 4.55 3g6aH1 LEU 133 HB2 0.10 -0.16 0.03 -0.04 1.64 1.57 3g6aH1 LEU 133 HB3 0.05 0.05 -0.03 -0.04 1.64 1.66 3g6aH1 LEU 133 HG 0.11 -0.03 -0.45 -0.04 1.64 1.22 3g6aH1 LEU 133 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.68 3g6aH1 LEU 133 HD23 0.05 0.04 -0.12 -0.04 0.89 0.81 3g6aH1 ALA 134 H 0.05 0.15 -0.05 -0.55 8.40 8.00 3g6aH1 ALA 134 HA 0.07 0.07 0.15 -0.75 4.34 3.87 3g6aH1 ALA 134 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 3g6aH1 PRO 135 HA -0.01 0.23 0.66 -0.51 4.44 4.82 3g6aH1 PRO 135 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 3g6aH1 PRO 135 HB3 -0.04 0.01 -0.08 -0.04 2.02 1.87 3g6aH1 PRO 135 HG2 0.03 -0.03 0.06 -0.04 2.03 2.05 3g6aH1 PRO 135 HG3 0.03 0.01 -0.03 -0.04 2.03 2.00 3g6aH1 PRO 135 HD2 0.05 0.14 -0.18 -0.04 3.68 3.65 3g6aH1 PRO 135 HD3 0.04 0.11 -0.01 -0.04 3.65 3.75 3g6aH1 SER 136 H -0.00 0.08 0.04 -0.55 8.46 8.03 3g6aH1 SER 136 HA 0.01 0.24 0.93 -0.75 4.49 4.92 3g6aH1 SER 136 HB2 0.00 0.09 -0.01 -0.04 3.95 3.98 3g6aH1 SER 136 HB3 -0.00 -0.14 0.23 -0.04 3.93 3.98 3g6aH1 SER 137 H -0.00 0.25 0.14 -0.55 8.46 8.31 3g6aH1 SER 137 HA -0.00 0.08 0.72 -0.75 4.49 4.53 3g6aH1 SER 137 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 3g6aH1 SER 137 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 3g6aH1 LYS 138 H -0.01 0.03 0.01 -0.55 8.42 7.90 3g6aH1 LYS 138 HA -0.00 0.19 0.80 -0.75 4.32 4.55 3g6aH1 LYS 138 HB2 -0.01 -0.02 -0.31 -0.04 1.87 1.50 3g6aH1 LYS 138 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.69 3g6aH1 LYS 138 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.37 3g6aH1 LYS 138 HG3 -0.01 0.05 0.03 -0.04 1.46 1.50 3g6aH1 LYS 138 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 3g6aH1 LYS 138 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 3g6aH1 LYS 138 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 3g6aH1 LYS 138 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3g6aH1 SER 139 H -0.01 0.06 0.15 -0.55 8.46 8.11 3g6aH1 SER 139 HA -0.00 0.24 0.92 -0.75 4.49 4.89 3g6aH1 SER 139 HB2 -0.01 0.24 0.34 -0.04 3.95 4.48 3g6aH1 SER 139 HB3 -0.01 -0.04 0.19 -0.04 3.93 4.03 3g6aH1 THR 140 H -0.01 0.25 0.21 -0.55 8.28 8.19 3g6aH1 THR 140 HA -0.00 0.02 0.21 -0.75 4.39 3.86 3g6aH1 THR 140 HB -0.00 0.46 0.34 -0.04 4.32 5.08 3g6aH1 THR 140 HG23 -0.00 0.06 -0.21 -0.04 1.22 1.02 3g6aH1 SER 141 H 0.00 0.18 0.13 -0.55 8.46 8.22 3g6aH1 SER 141 HA 0.00 0.03 0.61 -0.75 4.49 4.37 3g6aH1 SER 141 HB2 0.00 0.05 -0.00 -0.04 3.95 3.96 3g6aH1 SER 141 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 3g6aH1 GLY 142 H 0.00 0.10 0.19 -0.55 8.43 8.17 3g6aH1 GLY 142 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 3g6aH1 GLY 142 HA3 0.00 0.11 0.49 -0.51 4.01 4.10 3g6aH1 GLY 143 H -0.00 0.22 -0.77 -0.55 8.43 7.33 3g6aH1 GLY 143 HA2 -0.01 0.17 0.71 -0.51 4.01 4.37 3g6aH1 GLY 143 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 3g6aH1 THR 144 H -0.01 0.14 0.22 -0.55 8.28 8.08 3g6aH1 THR 144 HA -0.02 0.13 1.04 -0.75 4.39 4.78 3g6aH1 THR 144 HB -0.04 0.07 0.03 -0.04 4.32 4.34 3g6aH1 THR 144 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 3g6aH1 ALA 145 H -0.06 0.85 0.38 -0.55 8.40 9.03 3g6aH1 ALA 145 HA -0.04 0.04 0.80 -0.75 4.34 4.39 3g6aH1 ALA 145 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 3g6aH1 ALA 146 H -0.05 0.15 0.15 -0.55 8.40 8.11 3g6aH1 ALA 146 HA -0.12 0.33 0.95 -0.75 4.34 4.74 3g6aH1 ALA 146 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.29 3g6aH1 LEU 147 H -0.20 0.66 0.37 -0.55 8.37 8.65 3g6aH1 LEU 147 HA -0.02 0.26 0.58 -0.75 4.35 4.41 3g6aH1 LEU 147 HB2 0.00 0.07 0.06 -0.04 1.64 1.74 3g6aH1 LEU 147 HB3 -0.07 -0.04 -0.12 -0.04 1.64 1.36 3g6aH1 LEU 147 HG -0.39 0.09 0.04 -0.04 1.64 1.33 3g6aH1 LEU 147 HD13 -0.23 -0.01 -0.23 -0.04 0.93 0.42 3g6aH1 LEU 147 HD23 -0.39 -0.01 -0.15 -0.04 0.89 0.29 3g6aH1 GLY 148 H 0.12 0.58 0.29 -0.55 8.43 8.88 3g6aH1 GLY 148 HA2 0.38 0.08 0.89 -0.51 4.01 4.85 3g6aH1 GLY 148 HA3 0.20 0.04 0.40 -0.51 4.01 4.13 3g6aH1 CYS 149 H 0.35 0.63 0.41 -0.55 8.50 9.34 3g6aH1 CYS 149 HA 0.13 0.22 0.92 -0.75 4.58 5.08 3g6aH1 CYS 149 HB2 -0.09 -0.05 0.03 -0.04 2.97 2.83 3g6aH1 CYS 149 HB3 -0.06 0.03 -0.17 -0.04 2.97 2.73 3g6aH1 LEU 150 H 0.11 0.77 0.27 -0.55 8.37 8.97 3g6aH1 LEU 150 HA 0.09 0.15 0.86 -0.75 4.35 4.69 3g6aH1 LEU 150 HB2 0.11 -0.01 -0.03 -0.04 1.64 1.66 3g6aH1 LEU 150 HB3 0.22 0.01 0.14 -0.04 1.64 1.97 3g6aH1 LEU 150 HG 0.24 -0.02 -0.27 -0.04 1.64 1.55 3g6aH1 LEU 150 HD13 0.09 0.03 -0.10 -0.04 0.93 0.91 3g6aH1 LEU 150 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 3g6aH1 VAL 151 H 0.08 0.81 0.28 -0.55 8.24 8.86 3g6aH1 VAL 151 HA -0.02 0.24 0.85 -0.75 4.13 4.45 3g6aH1 VAL 151 HB 0.05 -0.10 0.09 -0.04 2.12 2.12 3g6aH1 VAL 151 HG13 -0.13 0.00 -0.22 -0.04 0.97 0.58 3g6aH1 VAL 151 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 3g6aH1 LYS 152 H 0.04 0.78 0.26 -0.55 8.42 8.94 3g6aH1 LYS 152 HA 0.13 0.03 0.73 -0.75 4.32 4.46 3g6aH1 LYS 152 HB2 0.26 0.03 0.01 -0.04 1.87 2.12 3g6aH1 LYS 152 HB3 0.19 -0.01 0.07 -0.04 1.79 1.99 3g6aH1 LYS 152 HG2 0.11 0.01 -0.02 -0.04 1.46 1.51 3g6aH1 LYS 152 HG3 0.12 -0.03 -0.03 -0.04 1.46 1.47 3g6aH1 LYS 152 HD2 0.15 -0.01 -0.05 -0.04 1.69 1.73 3g6aH1 LYS 152 HD3 0.30 0.02 -0.05 -0.04 1.68 1.91 3g6aH1 LYS 152 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 3g6aH1 LYS 152 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 3g6aH1 ASP 153 H 0.07 0.30 0.30 -0.55 8.40 8.53 3g6aH1 ASP 153 HA 0.01 -0.01 0.29 -0.75 4.63 4.15 3g6aH1 ASP 153 HB2 0.07 0.09 -0.39 -0.04 2.71 2.44 3g6aH1 ASP 153 HB3 0.05 0.04 0.05 -0.04 2.70 2.79 3g6aH1 TYR 154 H -0.19 0.38 0.20 -0.55 8.29 8.13 3g6aH1 TYR 154 HA 0.01 0.36 0.65 -0.75 4.56 4.83 3g6aH1 TYR 154 HB2 -0.55 0.14 0.05 -0.04 3.06 2.66 3g6aH1 TYR 154 HB3 -0.21 -0.05 -0.30 -0.04 2.98 2.39 3g6aH1 TYR 154 HD2 -0.13 0.11 -0.46 -0.04 7.15 6.64 3g6aH1 TYR 154 HE2 -0.12 -0.07 -0.30 -0.04 6.85 6.32 3g6aH1 PHE 155 H 0.32 0.72 0.27 -0.55 8.34 9.10 3g6aH1 PHE 155 HA 0.27 -0.07 0.41 -0.75 4.62 4.47 3g6aH1 PHE 155 HB2 0.07 0.04 -0.10 -0.04 3.15 3.12 3g6aH1 PHE 155 HB3 0.10 0.18 -0.13 -0.04 3.06 3.17 3g6aH1 PHE 155 HD2 0.10 0.02 -0.29 -0.04 7.28 7.07 3g6aH1 PHE 155 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.32 3g6aH1 PHE 155 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.26 3g6aH1 PRO 156 HA -1.02 0.03 0.31 -0.51 4.44 3.24 3g6aH1 PRO 156 HB2 -0.34 0.11 0.10 -0.04 2.28 2.11 3g6aH1 PRO 156 HB3 -0.91 -0.01 0.09 -0.04 2.02 1.15 3g6aH1 PRO 156 HG2 -0.13 0.19 -0.03 -0.04 2.03 2.02 3g6aH1 PRO 156 HG3 -0.14 -0.01 0.06 -0.04 2.03 1.90 3g6aH1 PRO 156 HD2 0.04 0.06 0.40 -0.04 3.68 4.14 3g6aH1 PRO 156 HD3 0.06 0.07 0.04 -0.04 3.65 3.78 3g6aH1 GLU 157 H -0.35 0.05 0.07 -0.55 8.60 7.82 3g6aH1 GLU 157 HA -0.01 0.04 0.48 -0.75 4.29 4.05 3g6aH1 GLU 157 HB2 -0.22 -0.01 0.06 -0.04 2.09 1.88 3g6aH1 GLU 157 HB3 -0.15 0.02 0.06 -0.04 1.99 1.88 3g6aH1 GLU 157 HG2 -1.55 -0.02 -0.01 -0.04 2.34 0.71 3g6aH1 GLU 157 HG3 -0.55 0.02 0.00 -0.04 2.34 1.77 3g6aH1 PRO 158 HA -0.03 -0.01 0.37 -0.51 4.44 4.26 3g6aH1 PRO 158 HB2 -0.03 0.11 0.02 -0.04 2.28 2.34 3g6aH1 PRO 158 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 3g6aH1 PRO 158 HG2 -0.04 0.00 -0.08 -0.04 2.03 1.87 3g6aH1 PRO 158 HG3 -0.04 0.03 0.00 -0.04 2.03 1.98 3g6aH1 PRO 158 HD2 -0.06 0.04 0.31 -0.04 3.68 3.93 3g6aH1 PRO 158 HD3 -0.06 0.13 0.13 -0.04 3.65 3.81 3g6aH1 VAL 159 H -0.08 0.21 0.18 -0.55 8.24 8.00 3g6aH1 VAL 159 HA -0.09 0.28 0.88 -0.75 4.13 4.45 3g6aH1 VAL 159 HB -0.51 -0.10 -0.03 -0.04 2.12 1.44 3g6aH1 VAL 159 HG13 -0.24 -0.00 -0.27 -0.04 0.97 0.41 3g6aH1 VAL 159 HG23 -0.85 0.03 -0.16 -0.04 0.95 -0.07 3g6aH1 THR 160 H -0.08 0.70 0.34 -0.55 8.28 8.69 3g6aH1 THR 160 HA -0.04 0.17 0.92 -0.75 4.39 4.69 3g6aH1 THR 160 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 3g6aH1 THR 160 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.98 3g6aH1 VAL 161 H -0.02 0.26 0.13 -0.55 8.24 8.06 3g6aH1 VAL 161 HA -0.13 0.38 1.14 -0.75 4.13 4.76 3g6aH1 VAL 161 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 3g6aH1 VAL 161 HG13 -0.26 -0.00 -0.15 -0.04 0.97 0.51 3g6aH1 VAL 161 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 3g6aH1 SER 162 H -0.15 0.54 0.26 -0.55 8.46 8.56 3g6aH1 SER 162 HA 0.07 0.25 0.51 -0.75 4.49 4.56 3g6aH1 SER 162 HB2 0.06 -0.01 0.13 -0.04 3.95 4.08 3g6aH1 SER 162 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 3g6aH1 TRP 163 H 0.25 0.33 0.16 -0.55 7.97 8.16 3g6aH1 TRP 163 HA 0.05 0.26 1.03 -0.75 4.62 5.21 3g6aH1 TRP 163 HB2 0.05 0.23 0.09 -0.04 3.23 3.56 3g6aH1 TRP 163 HB3 0.09 -0.01 -0.04 -0.04 3.23 3.23 3g6aH1 TRP 163 HD1 0.03 0.03 -0.27 -0.04 7.22 6.97 3g6aH1 TRP 163 HE1 0.05 -0.03 -0.34 -0.04 10.20 9.83 3g6aH1 TRP 163 HE3 0.12 -0.08 -0.29 -0.04 7.59 7.30 3g6aH1 TRP 163 HZ2 0.03 0.16 -0.17 -0.04 7.44 7.42 3g6aH1 TRP 163 HZ3 0.08 0.03 -0.33 -0.04 7.13 6.87 3g6aH1 TRP 163 HH2 0.03 0.03 -0.37 -0.04 7.19 6.83 3g6aH1 ASN 164 H 0.19 0.81 0.33 -0.55 8.53 9.31 3g6aH1 ASN 164 HA 0.09 0.05 0.35 -0.75 4.76 4.49 3g6aH1 ASN 164 HB2 0.16 0.03 -0.03 -0.04 2.88 3.00 3g6aH1 ASN 164 HB3 0.08 0.04 0.21 -0.04 2.79 3.08 3g6aH1 ASN 164 HD21 0.04 0.32 0.17 -0.04 7.03 7.52 3g6aH1 ASN 164 HD22 0.10 -0.03 -0.01 -0.04 7.74 7.76 3g6aH1 SER 165 H 0.02 0.11 -0.26 -0.55 8.46 7.78 3g6aH1 SER 165 HA 0.00 0.02 0.17 -0.75 4.49 3.92 3g6aH1 SER 165 HB2 0.02 0.14 -0.12 -0.04 3.95 3.95 3g6aH1 SER 165 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 3g6aH1 GLY 166 H 0.08 0.26 -0.45 -0.55 8.43 7.78 3g6aH1 GLY 166 HA2 0.07 -0.02 0.29 -0.51 4.01 3.83 3g6aH1 GLY 166 HA3 0.04 0.20 0.76 -0.51 4.01 4.49 3g6aH1 ALA 167 H 0.06 0.41 -0.25 -0.55 8.40 8.07 3g6aH1 ALA 167 HA 0.04 0.05 0.46 -0.75 4.34 4.14 3g6aH1 ALA 167 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 3g6aH1 LEU 168 H 0.14 0.36 -0.20 -0.55 8.37 8.12 3g6aH1 LEU 168 HA 0.07 0.12 0.98 -0.75 4.35 4.78 3g6aH1 LEU 168 HB2 0.16 -0.01 -0.11 -0.04 1.64 1.64 3g6aH1 LEU 168 HB3 0.24 -0.07 0.02 -0.04 1.64 1.78 3g6aH1 LEU 168 HG 0.00 0.07 -0.19 -0.04 1.64 1.48 3g6aH1 LEU 168 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 3g6aH1 LEU 168 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 3g6aH1 THR 169 H 0.04 -0.03 0.18 -0.55 8.28 7.92 3g6aH1 THR 169 HA 0.09 0.19 0.92 -0.75 4.39 4.83 3g6aH1 THR 169 HB 0.04 -0.01 0.05 -0.04 4.32 4.35 3g6aH1 THR 169 HG23 0.06 0.04 -0.16 -0.04 1.22 1.12 3g6aH1 SER 170 H 0.01 -0.06 0.21 -0.55 8.46 8.08 3g6aH1 SER 170 HA -0.01 0.08 0.60 -0.75 4.49 4.41 3g6aH1 SER 170 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 3g6aH1 SER 170 HB3 -0.00 -0.00 0.18 -0.04 3.93 4.07 3g6aH1 GLY 171 H -0.04 0.15 0.19 -0.55 8.43 8.19 3g6aH1 GLY 171 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 3g6aH1 GLY 171 HA3 -0.09 0.22 0.63 -0.51 4.01 4.26 3g6aH1 VAL 172 H -0.04 0.28 -0.34 -0.55 8.24 7.58 3g6aH1 VAL 172 HA -0.11 0.19 0.75 -0.75 4.13 4.20 3g6aH1 VAL 172 HB 0.05 0.09 0.11 -0.04 2.12 2.34 3g6aH1 VAL 172 HG13 0.25 -0.03 -0.23 -0.04 0.97 0.92 3g6aH1 VAL 172 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.56 3g6aH1 HIS 173 H 0.12 0.80 0.34 -0.55 8.41 9.13 3g6aH1 HIS 173 HA -0.05 0.14 0.84 -0.75 4.63 4.80 3g6aH1 HIS 173 HB2 -0.04 -0.00 -0.06 -0.04 3.26 3.11 3g6aH1 HIS 173 HB3 0.09 -0.05 0.17 -0.04 3.20 3.37 3g6aH1 HIS 173 HD2 -0.12 -0.03 -0.05 -0.04 6.97 6.72 3g6aH1 HIS 173 HE1 -0.50 0.03 -0.04 -0.04 7.75 7.19 3g6aH1 THR 174 H 0.21 0.22 0.10 -0.55 8.28 8.26 3g6aH1 THR 174 HA 0.27 0.10 1.02 -0.75 4.39 5.02 3g6aH1 THR 174 HB 0.13 -0.01 0.12 -0.04 4.32 4.52 3g6aH1 THR 174 HG23 0.12 0.01 -0.11 -0.04 1.22 1.20 3g6aH1 PHE 175 H 0.38 0.70 0.39 -0.55 8.34 9.26 3g6aH1 PHE 175 HA 0.01 0.12 0.55 -0.75 4.62 4.55 3g6aH1 PHE 175 HB2 -0.01 -0.05 0.23 -0.04 3.15 3.27 3g6aH1 PHE 175 HB3 -0.02 0.11 0.05 -0.04 3.06 3.16 3g6aH1 PHE 175 HD2 -0.12 0.06 -0.04 -0.04 7.28 7.14 3g6aH1 PHE 175 HE2 -0.20 -0.01 -0.05 -0.04 7.38 7.08 3g6aH1 PHE 175 HZ -0.20 -0.02 -0.06 -0.04 7.32 6.99 3g6aH1 PRO 176 HA 0.10 -0.00 0.55 -0.51 4.44 4.58 3g6aH1 PRO 176 HB2 0.11 0.03 0.03 -0.04 2.28 2.41 3g6aH1 PRO 176 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 3g6aH1 PRO 176 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3g6aH1 PRO 176 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 3g6aH1 PRO 176 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 3g6aH1 PRO 176 HD3 0.03 0.19 0.27 -0.04 3.65 4.10 3g6aH1 ALA 177 H 0.11 0.02 0.17 -0.55 8.40 8.16 3g6aH1 ALA 177 HA 0.16 0.16 0.51 -0.75 4.34 4.41 3g6aH1 ALA 177 HB3 0.19 -0.03 0.03 -0.04 1.41 1.56 3g6aH1 VAL 178 H 0.11 0.52 0.39 -0.55 8.24 8.71 3g6aH1 VAL 178 HA 0.08 0.14 0.84 -0.75 4.13 4.44 3g6aH1 VAL 178 HB 0.03 -0.09 0.08 -0.04 2.12 2.10 3g6aH1 VAL 178 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 3g6aH1 VAL 178 HG23 0.05 0.03 0.03 -0.04 0.95 1.02 3g6aH1 LEU 179 H 0.03 0.20 0.07 -0.55 8.37 8.12 3g6aH1 LEU 179 HA -0.36 0.12 0.73 -0.75 4.35 4.10 3g6aH1 LEU 179 HB2 -0.11 -0.02 0.00 -0.04 1.64 1.47 3g6aH1 LEU 179 HB3 -0.06 -0.01 0.14 -0.04 1.64 1.67 3g6aH1 LEU 179 HG -0.17 0.07 -0.15 -0.04 1.64 1.35 3g6aH1 LEU 179 HD13 -0.80 0.00 -0.25 -0.04 0.93 -0.15 3g6aH1 LEU 179 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 3g6aH1 GLN 180 H -0.17 0.60 0.15 -0.55 8.47 8.50 3g6aH1 GLN 180 HA -0.05 0.13 0.42 -0.75 4.36 4.10 3g6aH1 GLN 180 HB2 -0.07 -0.04 0.10 -0.04 2.15 2.10 3g6aH1 GLN 180 HB3 -0.04 -0.13 0.17 -0.04 2.02 1.98 3g6aH1 GLN 180 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.28 3g6aH1 GLN 180 HG3 -0.05 0.07 -0.07 -0.04 2.39 2.30 3g6aH1 GLN 180 HE21 -0.02 -0.07 -0.22 -0.04 6.97 6.62 3g6aH1 GLN 180 HE22 -0.08 0.54 -0.35 -0.04 7.69 7.76 3g6aH1 SER 181 H -0.04 0.14 0.17 -0.55 8.46 8.18 3g6aH1 SER 181 HA -0.04 0.17 0.50 -0.75 4.49 4.36 3g6aH1 SER 181 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 3g6aH1 SER 181 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 3g6aH1 SER 182 H -0.05 0.05 -0.06 -0.55 8.46 7.85 3g6aH1 SER 182 HA -0.05 0.10 0.42 -0.75 4.49 4.20 3g6aH1 SER 182 HB2 -0.05 0.08 0.06 -0.04 3.95 4.00 3g6aH1 SER 182 HB3 -0.04 0.00 0.09 -0.04 3.93 3.94 3g6aH1 GLY 183 H -0.10 0.26 -1.04 -0.55 8.43 7.01 3g6aH1 GLY 183 HA2 -0.14 0.09 0.21 -0.51 4.01 3.65 3g6aH1 GLY 183 HA3 -0.15 0.03 0.56 -0.51 4.01 3.95 3g6aH1 LEU 184 H -0.12 -0.09 -0.36 -0.55 8.37 7.25 3g6aH1 LEU 184 HA -0.02 0.27 0.73 -0.75 4.35 4.58 3g6aH1 LEU 184 HB2 -0.05 -0.14 -0.04 -0.04 1.64 1.36 3g6aH1 LEU 184 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 3g6aH1 LEU 184 HG -0.07 0.01 -0.31 -0.04 1.64 1.24 3g6aH1 LEU 184 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 3g6aH1 LEU 184 HD23 0.02 0.03 -0.28 -0.04 0.89 0.62 3g6aH1 TYR 185 H -0.12 0.87 0.34 -0.55 8.29 8.83 3g6aH1 TYR 185 HA -0.17 0.29 1.02 -0.75 4.56 4.95 3g6aH1 TYR 185 HB2 -1.57 0.00 -0.05 -0.04 3.06 1.40 3g6aH1 TYR 185 HB3 -0.44 -0.01 -0.01 -0.04 2.98 2.48 3g6aH1 TYR 185 HD2 -0.13 0.12 -0.16 -0.04 7.15 6.94 3g6aH1 TYR 185 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 3g6aH1 SER 186 H 0.06 0.55 0.40 -0.55 8.46 8.93 3g6aH1 SER 186 HA 0.17 0.27 0.90 -0.75 4.49 5.08 3g6aH1 SER 186 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 3g6aH1 SER 186 HB3 0.09 0.06 0.02 -0.04 3.93 4.05 3g6aH1 LEU 187 H 0.21 0.66 0.36 -0.55 8.37 9.05 3g6aH1 LEU 187 HA 0.12 0.12 0.42 -0.75 4.35 4.26 3g6aH1 LEU 187 HB2 0.16 0.24 0.14 -0.04 1.64 2.13 3g6aH1 LEU 187 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.73 3g6aH1 LEU 187 HG 0.15 -0.06 -0.12 -0.04 1.64 1.58 3g6aH1 LEU 187 HD13 0.07 -0.00 -0.34 -0.04 0.93 0.61 3g6aH1 LEU 187 HD23 0.10 0.03 -0.08 -0.04 0.89 0.90 3g6aH1 SER 188 H 0.13 0.33 0.23 -0.55 8.46 8.60 3g6aH1 SER 188 HA 0.09 0.30 1.08 -0.75 4.49 5.20 3g6aH1 SER 188 HB2 -0.13 -0.03 0.03 -0.04 3.95 3.79 3g6aH1 SER 188 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.85 3g6aH1 SER 189 H 0.19 0.56 0.36 -0.55 8.46 9.02 3g6aH1 SER 189 HA 0.32 0.23 1.07 -0.75 4.49 5.36 3g6aH1 SER 189 HB2 0.21 -0.00 -0.08 -0.04 3.95 4.04 3g6aH1 SER 189 HB3 0.34 -0.06 0.06 -0.04 3.93 4.23 3g6aH1 VAL 190 H 0.28 0.72 0.33 -0.55 8.24 9.02 3g6aH1 VAL 190 HA 0.09 0.22 1.09 -0.75 4.13 4.77 3g6aH1 VAL 190 HB 0.01 0.03 -0.06 -0.04 2.12 2.07 3g6aH1 VAL 190 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.65 3g6aH1 VAL 190 HG23 0.24 0.01 0.01 -0.04 0.95 1.17 3g6aH1 VAL 191 H -0.44 0.77 0.40 -0.55 8.24 8.42 3g6aH1 VAL 191 HA -0.31 0.34 0.90 -0.75 4.13 4.30 3g6aH1 VAL 191 HB -1.28 -0.05 -0.16 -0.04 2.12 0.60 3g6aH1 VAL 191 HG13 -1.27 -0.02 -0.12 -0.04 0.97 -0.48 3g6aH1 VAL 191 HG23 -0.39 0.00 -0.28 -0.04 0.95 0.25 3g6aH1 THR 192 H -0.17 0.52 0.25 -0.55 8.28 8.32 3g6aH1 THR 192 HA -0.16 0.35 1.22 -0.75 4.39 5.04 3g6aH1 THR 192 HB -0.07 -0.05 -0.00 -0.04 4.32 4.16 3g6aH1 THR 192 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.10 3g6aH1 VAL 193 H -0.14 0.62 0.41 -0.55 8.24 8.58 3g6aH1 VAL 193 HA -0.10 0.21 0.92 -0.75 4.13 4.41 3g6aH1 VAL 193 HB -0.07 0.02 0.02 -0.04 2.12 2.05 3g6aH1 VAL 193 HG13 -0.61 0.01 -0.39 -0.04 0.97 -0.07 3g6aH1 VAL 193 HG23 -0.25 0.05 -0.31 -0.04 0.95 0.40 3g6aH1 PRO 194 HA -0.01 0.20 0.65 -0.51 4.44 4.77 3g6aH1 PRO 194 HB2 0.03 -0.17 0.06 -0.04 2.28 2.16 3g6aH1 PRO 194 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3g6aH1 PRO 194 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 3g6aH1 PRO 194 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 3g6aH1 PRO 194 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 3g6aH1 PRO 194 HD3 -0.00 0.19 0.21 -0.04 3.65 4.00 3g6aH1 SER 195 H -0.01 0.68 0.29 -0.55 8.46 8.88 3g6aH1 SER 195 HA -0.00 0.09 0.39 -0.75 4.49 4.22 3g6aH1 SER 195 HB2 0.00 -0.12 0.14 -0.04 3.95 3.93 3g6aH1 SER 195 HB3 0.00 -0.03 -0.08 -0.04 3.93 3.79 3g6aH1 SER 196 H 0.01 0.11 -0.12 -0.55 8.46 7.91 3g6aH1 SER 196 HA 0.02 0.10 0.37 -0.75 4.49 4.23 3g6aH1 SER 196 HB2 0.01 0.06 0.09 -0.04 3.95 4.08 3g6aH1 SER 196 HB3 0.01 -0.10 0.13 -0.04 3.93 3.93 3g6aH1 SER 197 H 0.04 0.17 -0.59 -0.55 8.46 7.54 3g6aH1 SER 197 HA 0.05 0.07 0.57 -0.75 4.49 4.43 3g6aH1 SER 197 HB2 0.10 0.28 0.07 -0.04 3.95 4.36 3g6aH1 SER 197 HB3 0.20 -0.05 0.01 -0.04 3.93 4.04 3g6aH1 LEU 198 H 0.06 0.51 -0.32 -0.55 8.37 8.08 3g6aH1 LEU 198 HA 0.17 0.03 0.29 -0.75 4.35 4.09 3g6aH1 LEU 198 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 3g6aH1 LEU 198 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 3g6aH1 LEU 198 HG 0.04 0.08 0.07 -0.04 1.64 1.79 3g6aH1 LEU 198 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 3g6aH1 LEU 198 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3g6aH1 GLY 199 H 0.09 0.14 0.21 -0.55 8.43 8.33 3g6aH1 GLY 199 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 3g6aH1 GLY 199 HA3 0.03 0.04 0.54 -0.51 4.01 4.10 3g6aH1 THR 200 H 0.02 0.29 -0.50 -0.55 8.28 7.55 3g6aH1 THR 200 HA -0.00 0.20 0.35 -0.75 4.39 4.17 3g6aH1 THR 200 HB -0.01 -0.07 0.02 -0.04 4.32 4.22 3g6aH1 THR 200 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 3g6aH1 GLN 201 H -0.02 0.49 0.21 -0.55 8.47 8.61 3g6aH1 GLN 201 HA -0.13 0.13 0.86 -0.75 4.36 4.46 3g6aH1 GLN 201 HB2 -0.17 0.06 0.07 -0.04 2.15 2.07 3g6aH1 GLN 201 HB3 -0.41 0.02 0.02 -0.04 2.02 1.60 3g6aH1 GLN 201 HG2 -0.04 -0.01 -0.15 -0.04 2.40 2.15 3g6aH1 GLN 201 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 3g6aH1 GLN 201 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 3g6aH1 GLN 201 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 3g6aH1 THR 202 H -0.24 0.14 0.14 -0.55 8.28 7.78 3g6aH1 THR 202 HA -0.17 0.28 1.11 -0.75 4.39 4.86 3g6aH1 THR 202 HB -0.03 0.02 0.02 -0.04 4.32 4.29 3g6aH1 THR 202 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 3g6aH1 TYR 203 H 0.09 0.29 0.12 -0.55 8.29 8.24 3g6aH1 TYR 203 HA 0.21 0.08 0.78 -0.75 4.56 4.88 3g6aH1 TYR 203 HB2 0.16 0.13 0.15 -0.04 3.06 3.46 3g6aH1 TYR 203 HB3 0.26 -0.00 -0.07 -0.04 2.98 3.13 3g6aH1 TYR 203 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 3g6aH1 TYR 203 HE2 -0.01 0.01 -0.17 -0.04 6.85 6.63 3g6aH1 ILE 204 H 0.32 0.18 0.16 -0.55 8.25 8.35 3g6aH1 ILE 204 HA 0.09 0.35 0.89 -0.75 4.18 4.76 3g6aH1 ILE 204 HB 0.06 -0.14 0.11 -0.04 1.89 1.88 3g6aH1 ILE 204 HG12 0.03 0.04 -0.18 -0.04 1.49 1.35 3g6aH1 ILE 204 HG13 0.08 -0.09 -0.49 -0.04 1.21 0.66 3g6aH1 ILE 204 HG23 -0.03 0.00 -0.32 -0.04 0.93 0.54 3g6aH1 ILE 204 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 3g6aH1 CYS 205 H -0.23 0.64 0.28 -0.55 8.50 8.64 3g6aH1 CYS 205 HA -0.88 0.21 1.19 -0.75 4.58 4.34 3g6aH1 CYS 205 HB2 -1.43 0.08 0.02 -0.04 2.97 1.61 3g6aH1 CYS 205 HB3 -2.00 -0.01 -0.04 -0.04 2.97 0.89 3g6aH1 ASN 206 H -0.39 0.77 0.29 -0.55 8.53 8.66 3g6aH1 ASN 206 HA -0.15 0.24 0.86 -0.75 4.76 4.96 3g6aH1 ASN 206 HB2 -0.11 -0.10 0.03 -0.04 2.88 2.65 3g6aH1 ASN 206 HB3 -0.09 0.07 -0.09 -0.04 2.79 2.63 3g6aH1 ASN 206 HD21 -0.04 -0.07 -0.17 -0.04 7.03 6.72 3g6aH1 ASN 206 HD22 -0.07 0.12 -0.19 -0.04 7.74 7.56 3g6aH1 VAL 207 H -0.14 0.78 0.27 -0.55 8.24 8.61 3g6aH1 VAL 207 HA -0.15 0.28 0.99 -0.75 4.13 4.50 3g6aH1 VAL 207 HB -0.14 -0.01 0.07 -0.04 2.12 2.01 3g6aH1 VAL 207 HG13 -0.16 0.00 -0.21 -0.04 0.97 0.56 3g6aH1 VAL 207 HG23 -0.20 -0.00 -0.29 -0.04 0.95 0.42 3g6aH1 ASN 208 H -0.09 0.75 0.33 -0.55 8.53 8.97 3g6aH1 ASN 208 HA -0.05 0.28 0.96 -0.75 4.76 5.20 3g6aH1 ASN 208 HB2 -0.05 -0.06 0.13 -0.04 2.88 2.86 3g6aH1 ASN 208 HB3 -0.04 0.00 -0.04 -0.04 2.79 2.66 3g6aH1 ASN 208 HD21 -0.04 -0.01 -0.13 -0.04 7.03 6.81 3g6aH1 ASN 208 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 3g6aH1 HIS 209 H 0.01 0.84 0.23 -0.55 8.41 8.95 3g6aH1 HIS 209 HA -0.12 0.21 0.88 -0.75 4.63 4.85 3g6aH1 HIS 209 HB2 -0.17 0.01 -0.10 -0.04 3.26 2.96 3g6aH1 HIS 209 HB3 -0.07 -0.09 0.17 -0.04 3.20 3.17 3g6aH1 HIS 209 HD2 -0.18 0.25 -0.01 -0.04 6.97 7.00 3g6aH1 HIS 209 HE1 0.12 0.21 -0.23 -0.04 7.75 7.80 3g6aH1 LYS 210 H -0.15 0.24 0.05 -0.55 8.42 8.01 3g6aH1 LYS 210 HA -0.10 0.02 0.31 -0.75 4.32 3.79 3g6aH1 LYS 210 HB2 -0.12 0.08 0.12 -0.04 1.87 1.91 3g6aH1 LYS 210 HB3 -0.10 0.03 -0.03 -0.04 1.79 1.65 3g6aH1 LYS 210 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 3g6aH1 LYS 210 HG3 -0.07 -0.02 -0.02 -0.04 1.46 1.32 3g6aH1 LYS 210 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 3g6aH1 LYS 210 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.60 3g6aH1 LYS 210 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 3g6aH1 LYS 210 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3g6aH1 PRO 211 HA -0.14 0.05 0.38 -0.51 4.44 4.23 3g6aH1 PRO 211 HB2 -0.35 0.07 -0.06 -0.04 2.28 1.90 3g6aH1 PRO 211 HB3 -0.12 0.01 0.10 -0.04 2.02 1.96 3g6aH1 PRO 211 HG2 -0.34 0.25 -0.10 -0.04 2.03 1.80 3g6aH1 PRO 211 HG3 -0.20 0.01 0.04 -0.04 2.03 1.84 3g6aH1 PRO 211 HD2 -1.04 0.05 -0.14 -0.04 3.68 2.51 3g6aH1 PRO 211 HD3 -0.29 0.05 0.11 -0.04 3.65 3.49 3g6aH1 SER 212 H -0.25 0.26 -0.44 -0.55 8.46 7.48 3g6aH1 SER 212 HA 0.02 0.18 0.57 -0.75 4.49 4.51 3g6aH1 SER 212 HB2 0.10 -0.02 0.04 -0.04 3.95 4.04 3g6aH1 SER 212 HB3 0.21 0.01 -0.27 -0.04 3.93 3.83 3g6aH1 ASN 213 H -0.07 0.49 -0.38 -0.55 8.53 8.02 3g6aH1 ASN 213 HA -0.04 -0.01 0.30 -0.75 4.76 4.26 3g6aH1 ASN 213 HB2 -0.02 0.01 -0.16 -0.04 2.88 2.66 3g6aH1 ASN 213 HB3 -0.01 0.00 0.27 -0.04 2.79 3.01 3g6aH1 ASN 213 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.94 3g6aH1 ASN 213 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 3g6aH1 THR 214 H -0.00 0.55 -0.00 -0.55 8.28 8.27 3g6aH1 THR 214 HA -0.00 0.19 0.81 -0.75 4.39 4.64 3g6aH1 THR 214 HB 0.08 -0.08 0.08 -0.04 4.32 4.37 3g6aH1 THR 214 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.02 3g6aH1 LYS 215 H -0.02 0.28 0.11 -0.55 8.42 8.23 3g6aH1 LYS 215 HA -0.04 0.22 0.84 -0.75 4.32 4.58 3g6aH1 LYS 215 HB2 -0.03 0.02 0.04 -0.04 1.87 1.86 3g6aH1 LYS 215 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.64 3g6aH1 LYS 215 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 3g6aH1 LYS 215 HG3 -0.03 0.07 -0.26 -0.04 1.46 1.20 3g6aH1 LYS 215 HD2 -0.03 0.02 -0.15 -0.04 1.69 1.50 3g6aH1 LYS 215 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 3g6aH1 LYS 215 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.80 3g6aH1 LYS 215 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.81 3g6aH1 VAL 216 H -0.07 0.73 0.24 -0.55 8.24 8.59 3g6aH1 VAL 216 HA -0.06 0.17 0.98 -0.75 4.13 4.47 3g6aH1 VAL 216 HB -0.10 -0.02 0.07 -0.04 2.12 2.03 3g6aH1 VAL 216 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.59 3g6aH1 VAL 216 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.72 3g6aH1 ASP 217 H -0.06 0.18 0.18 -0.55 8.40 8.16 3g6aH1 ASP 217 HA -0.10 0.32 0.97 -0.75 4.63 5.06 3g6aH1 ASP 217 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 3g6aH1 ASP 217 HB3 -0.04 -0.04 -0.09 -0.04 2.70 2.49 3g6aH1 LYS 218 H -0.12 0.60 0.23 -0.55 8.42 8.57 3g6aH1 LYS 218 HA -0.03 0.17 0.86 -0.75 4.32 4.57 3g6aH1 LYS 218 HB2 -0.09 0.04 -0.19 -0.04 1.87 1.59 3g6aH1 LYS 218 HB3 -0.09 -0.09 0.00 -0.04 1.79 1.57 3g6aH1 LYS 218 HG2 0.01 -0.08 -0.31 -0.04 1.46 1.05 3g6aH1 LYS 218 HG3 0.02 0.13 -0.20 -0.04 1.46 1.38 3g6aH1 LYS 218 HD2 -0.04 0.02 0.07 -0.04 1.69 1.70 3g6aH1 LYS 218 HD3 -0.04 0.25 -0.04 -0.04 1.68 1.81 3g6aH1 LYS 218 HE2 0.06 -0.02 0.09 -0.04 2.99 3.08 3g6aH1 LYS 218 HE3 0.02 -0.04 0.10 -0.04 2.99 3.04 3g6aH1 LYS 219 H 0.01 0.17 0.10 -0.55 8.42 8.15 3g6aH1 LYS 219 HA 0.08 0.07 0.73 -0.75 4.32 4.44 3g6aH1 LYS 219 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 3g6aH1 LYS 219 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 3g6aH1 LYS 219 HG2 0.08 0.07 -0.19 -0.04 1.46 1.37 3g6aH1 LYS 219 HG3 0.06 -0.07 -0.07 -0.04 1.46 1.34 3g6aH1 LYS 219 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 3g6aH1 LYS 219 HD3 0.04 0.02 -0.07 -0.04 1.68 1.62 3g6aH1 LYS 219 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 3g6aH1 LYS 219 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 3g6aH1 VAL 220 H 0.20 0.90 0.43 -0.55 8.24 9.22 3g6aH1 VAL 220 HA 0.13 0.14 0.99 -0.75 4.13 4.63 3g6aH1 VAL 220 HB 0.36 -0.03 0.14 -0.04 2.12 2.55 3g6aH1 VAL 220 HG13 0.17 -0.03 -0.15 -0.04 0.97 0.92 3g6aH1 VAL 220 HG23 0.26 0.02 -0.13 -0.04 0.95 1.06 3g6aH1 GLU 221 H 0.09 0.19 0.14 -0.55 8.60 8.48 3g6aH1 GLU 221 HA 0.11 0.23 1.13 -0.75 4.29 5.01 3g6aH1 GLU 221 HB2 0.06 0.11 0.05 -0.04 2.09 2.28 3g6aH1 GLU 221 HB3 0.07 -0.05 -0.07 -0.04 1.99 1.91 3g6aH1 GLU 221 HG2 0.07 -0.05 0.02 -0.04 2.34 2.34 3g6aH1 GLU 221 HG3 0.05 0.09 -0.04 -0.04 2.34 2.40 3g6aH1 PRO 222 HA 0.04 0.22 0.36 -0.51 4.44 4.56 3g6aH1 PRO 222 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 3g6aH1 PRO 222 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 3g6aH1 PRO 222 HG2 0.05 0.05 -0.01 -0.04 2.03 2.08 3g6aH1 PRO 222 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 3g6aH1 PRO 222 HD2 0.06 0.11 0.17 -0.04 3.68 3.98 3g6aH1 PRO 222 HD3 0.10 0.12 0.26 -0.04 3.65 4.09