============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 8 1.040 30.365 -1.149 73.235 -99.200 -91.000 TRP6 8 1.020 29.547 -0.446 75.326 -99.200 -91.000 TRP 23 1.040 27.884 -12.188 80.976 -99.200 -91.000 TRP6 23 1.020 25.934 -11.935 79.668 -99.200 -91.000 PHE 31 1.000 22.702 -6.777 80.972 -99.200 -91.000 TRP 35 1.040 20.818 2.926 87.413 -99.200 -91.000 TRP6 35 1.020 20.869 2.114 85.206 -99.200 -91.000 HIS 37 0.900 19.866 10.015 92.507 -99.200 -91.000 PHE 48 1.000 26.830 8.293 87.207 -99.200 -91.000 PHE 51 1.000 25.139 4.120 83.449 -99.200 -91.000 TRP 54 1.040 26.011 3.820 74.213 -99.200 -91.000 TRP6 54 1.020 26.404 2.296 72.457 -99.200 -91.000 TYR 61 0.840 33.254 12.491 77.892 -99.200 -91.000 TRP 73 1.040 28.336 10.659 79.360 -99.200 -91.000 TRP6 73 1.020 30.250 10.754 80.737 -99.200 -91.000 PHE 77 1.000 23.864 1.032 79.422 -99.200 -91.000 HIS 98 0.900 25.773 -1.008 102.835 -99.200 -91.000 HIS 101 0.900 22.806 -4.591 91.878 -99.200 -91.000 TYR 104 0.840 18.934 -3.093 82.223 -99.200 -91.000 PHE 106 1.000 20.270 -10.489 76.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6gH1 PRO 4 HA 0.01 -0.04 0.12 -0.51 4.44 4.03 2o6gH1 PRO 4 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 2o6gH1 PRO 4 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 2o6gH1 PRO 4 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 2o6gH1 PRO 4 HG3 0.01 -0.03 0.01 -0.04 2.03 1.98 2o6gH1 PRO 4 HD2 -0.01 0.00 -0.02 -0.04 3.68 3.61 2o6gH1 PRO 4 HD3 0.00 -0.03 0.01 -0.04 3.65 3.60 2o6gH1 LYS 5 H -0.01 0.07 0.06 -0.55 8.42 7.99 2o6gH1 LYS 5 HA -0.06 0.14 0.42 -0.75 4.32 4.07 2o6gH1 LYS 5 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.90 2o6gH1 LYS 5 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 2o6gH1 LYS 5 HG2 -0.04 0.15 -0.19 -0.04 1.46 1.34 2o6gH1 LYS 5 HG3 -0.16 0.05 0.07 -0.04 1.46 1.38 2o6gH1 LYS 5 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 2o6gH1 LYS 5 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.54 2o6gH1 LYS 5 HE2 -0.17 0.08 0.06 -0.04 2.99 2.92 2o6gH1 LYS 5 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.87 2o6gH1 PRO 6 HA 0.13 0.03 0.48 -0.51 4.44 4.56 2o6gH1 PRO 6 HB2 0.06 -0.04 -0.06 -0.04 2.28 2.21 2o6gH1 PRO 6 HB3 0.31 -0.03 0.06 -0.04 2.02 2.32 2o6gH1 PRO 6 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 2o6gH1 PRO 6 HG3 0.08 0.08 0.08 -0.04 2.03 2.23 2o6gH1 PRO 6 HD2 -0.23 0.09 0.14 -0.04 3.68 3.64 2o6gH1 PRO 6 HD3 -0.07 0.17 0.26 -0.04 3.65 3.97 2o6gH1 ARG 7 H 0.19 0.11 0.18 -0.55 8.46 8.40 2o6gH1 ARG 7 HA 0.20 0.15 0.69 -0.75 4.34 4.62 2o6gH1 ARG 7 HB2 0.13 0.01 0.16 -0.04 1.90 2.16 2o6gH1 ARG 7 HB3 0.11 -0.09 0.01 -0.04 1.80 1.79 2o6gH1 ARG 7 HG2 0.08 0.00 0.03 -0.04 1.67 1.74 2o6gH1 ARG 7 HG3 0.09 -0.01 0.07 -0.04 1.67 1.77 2o6gH1 ARG 7 HD2 0.11 0.11 -0.24 -0.04 3.22 3.16 2o6gH1 ARG 7 HD3 0.09 0.04 -0.06 -0.04 3.22 3.25 2o6gH1 ILE 8 H 0.08 0.19 0.11 -0.55 8.25 8.09 2o6gH1 ILE 8 HA -0.24 0.09 0.15 -0.75 4.18 3.43 2o6gH1 ILE 8 HB -0.64 0.07 0.09 -0.04 1.89 1.36 2o6gH1 ILE 8 HG12 -0.51 -0.04 -0.13 -0.04 1.49 0.76 2o6gH1 ILE 8 HG13 -1.91 0.00 -0.01 -0.04 1.21 -0.75 2o6gH1 ILE 8 HG23 -0.20 0.01 -0.07 -0.04 0.93 0.63 2o6gH1 ILE 8 HD13 -0.95 0.02 -0.06 -0.04 0.88 -0.16 2o6gH1 LEU 9 H 0.02 0.12 -0.08 -0.55 8.37 7.88 2o6gH1 LEU 9 HA 0.03 0.08 0.37 -0.75 4.35 4.07 2o6gH1 LEU 9 HB2 0.09 0.01 0.08 -0.04 1.64 1.78 2o6gH1 LEU 9 HB3 0.16 0.04 -0.03 -0.04 1.64 1.77 2o6gH1 LEU 9 HG -0.00 -0.05 0.02 -0.04 1.64 1.57 2o6gH1 LEU 9 HD13 0.12 0.02 -0.02 -0.04 0.93 1.01 2o6gH1 LEU 9 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2o6gH1 PRO 10 HA 0.10 0.09 0.42 -0.51 4.44 4.54 2o6gH1 PRO 10 HB2 0.16 0.06 0.05 -0.04 2.28 2.51 2o6gH1 PRO 10 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 2o6gH1 PRO 10 HG2 0.10 0.05 0.04 -0.04 2.03 2.18 2o6gH1 PRO 10 HG3 0.09 0.06 0.01 -0.04 2.03 2.15 2o6gH1 PRO 10 HD2 0.15 0.21 -0.24 -0.04 3.68 3.76 2o6gH1 PRO 10 HD3 0.10 0.02 0.04 -0.04 3.65 3.77 2o6gH1 TRP 11 H 0.35 0.47 -0.25 -0.55 7.97 7.99 2o6gH1 TRP 11 HA 0.08 0.03 0.34 -0.75 4.62 4.32 2o6gH1 TRP 11 HB2 0.24 0.01 0.01 -0.04 3.23 3.45 2o6gH1 TRP 11 HB3 0.15 0.08 0.05 -0.04 3.23 3.47 2o6gH1 TRP 11 HD1 0.14 0.01 -0.01 -0.04 7.22 7.33 2o6gH1 TRP 11 HE1 0.10 0.02 -0.04 -0.04 10.20 10.23 2o6gH1 TRP 11 HE3 -0.04 0.11 -0.15 -0.04 7.59 7.47 2o6gH1 TRP 11 HZ2 0.10 0.00 -0.22 -0.04 7.44 7.29 2o6gH1 TRP 11 HZ3 0.15 -0.02 -0.08 -0.04 7.13 7.15 2o6gH1 TRP 11 HH2 0.10 0.01 -0.03 -0.04 7.19 7.24 2o6gH1 LEU 12 H 0.23 0.65 -0.16 -0.55 8.37 8.54 2o6gH1 LEU 12 HA -0.37 -0.01 0.31 -0.75 4.35 3.52 2o6gH1 LEU 12 HB2 0.06 0.26 0.13 -0.04 1.64 2.05 2o6gH1 LEU 12 HB3 -0.15 0.04 0.03 -0.04 1.64 1.52 2o6gH1 LEU 12 HG 0.18 -0.02 -0.04 -0.04 1.64 1.73 2o6gH1 LEU 12 HD13 -0.42 -0.00 -0.12 -0.04 0.93 0.34 2o6gH1 LEU 12 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.41 2o6gH1 VAL 13 H -0.03 0.55 -0.19 -0.55 8.24 8.03 2o6gH1 VAL 13 HA -0.12 -0.01 0.29 -0.75 4.13 3.54 2o6gH1 VAL 13 HB 0.07 0.12 0.14 -0.04 2.12 2.40 2o6gH1 VAL 13 HG13 0.29 -0.01 -0.08 -0.04 0.97 1.13 2o6gH1 VAL 13 HG23 0.18 0.06 0.03 -0.04 0.95 1.18 2o6gH1 SER 14 H -0.12 0.48 -0.30 -0.55 8.46 7.98 2o6gH1 SER 14 HA -0.04 0.01 0.41 -0.75 4.49 4.11 2o6gH1 SER 14 HB2 -0.06 0.06 0.13 -0.04 3.95 4.04 2o6gH1 SER 14 HB3 -0.28 0.16 0.16 -0.04 3.93 3.93 2o6gH1 GLN 15 H -0.52 0.49 -0.14 -0.55 8.47 7.75 2o6gH1 GLN 15 HA -0.32 -0.04 0.34 -0.75 4.36 3.58 2o6gH1 GLN 15 HB2 -0.54 0.14 0.10 -0.04 2.15 1.80 2o6gH1 GLN 15 HB3 -0.42 -0.11 0.06 -0.04 2.02 1.51 2o6gH1 GLN 15 HG2 -1.53 0.35 0.09 -0.04 2.40 1.28 2o6gH1 GLN 15 HG3 -1.50 -0.08 -0.01 -0.04 2.39 0.76 2o6gH1 GLN 15 HE21 -0.40 -0.03 -0.03 -0.04 6.97 6.47 2o6gH1 GLN 15 HE22 -1.23 0.20 0.04 -0.04 7.69 6.66 2o6gH1 LEU 16 H -0.34 0.49 -0.26 -0.55 8.37 7.72 2o6gH1 LEU 16 HA -0.36 0.04 0.35 -0.75 4.35 3.61 2o6gH1 LEU 16 HB2 -0.43 0.17 0.13 -0.04 1.64 1.46 2o6gH1 LEU 16 HB3 -1.53 -0.09 -0.08 -0.04 1.64 -0.10 2o6gH1 LEU 16 HG -0.73 0.15 -0.08 -0.04 1.64 0.95 2o6gH1 LEU 16 HD13 -1.80 -0.04 -0.18 -0.04 0.93 -1.12 2o6gH1 LEU 16 HD23 -0.67 -0.02 -0.22 -0.04 0.89 -0.06 2o6gH1 ASP 17 H 0.06 0.51 -0.10 -0.55 8.40 8.32 2o6gH1 ASP 17 HA 0.30 0.04 0.61 -0.75 4.63 4.82 2o6gH1 ASP 17 HB2 0.06 0.05 0.19 -0.04 2.71 2.98 2o6gH1 ASP 17 HB3 0.08 -0.05 0.04 -0.04 2.70 2.72 2o6gH1 LEU 18 H -0.04 0.64 0.04 -0.55 8.37 8.46 2o6gH1 LEU 18 HA -0.01 0.01 0.35 -0.75 4.35 3.95 2o6gH1 LEU 18 HB2 -0.10 0.07 0.15 -0.04 1.64 1.73 2o6gH1 LEU 18 HB3 -0.06 -0.09 -0.06 -0.04 1.64 1.39 2o6gH1 LEU 18 HG -0.06 -0.05 -0.00 -0.04 1.64 1.49 2o6gH1 LEU 18 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2o6gH1 LEU 18 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 2o6gH1 GLY 19 H -0.07 0.53 -0.23 -0.55 8.43 8.11 2o6gH1 GLY 19 HA2 -0.06 0.12 0.36 -0.51 4.01 3.91 2o6gH1 GLY 19 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2o6gH1 GLN 20 H -0.08 0.11 -0.05 -0.55 8.47 7.90 2o6gH1 GLN 20 HA -0.03 0.22 0.72 -0.75 4.36 4.51 2o6gH1 GLN 20 HB2 -0.04 0.04 -0.04 -0.04 2.15 2.07 2o6gH1 GLN 20 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 2o6gH1 GLN 20 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 2o6gH1 GLN 20 HG3 -0.03 -0.04 0.11 -0.04 2.39 2.39 2o6gH1 GLN 20 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.95 2o6gH1 GLN 20 HE22 -0.01 -0.05 0.05 -0.04 7.69 7.65 2o6gH1 LEU 21 H -0.09 0.15 -0.14 -0.55 8.37 7.75 2o6gH1 LEU 21 HA -0.05 0.15 1.01 -0.75 4.35 4.71 2o6gH1 LEU 21 HB2 -0.13 0.02 0.13 -0.04 1.64 1.62 2o6gH1 LEU 21 HB3 -0.10 0.04 0.00 -0.04 1.64 1.54 2o6gH1 LEU 21 HG -0.08 -0.03 -0.15 -0.04 1.64 1.34 2o6gH1 LEU 21 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.64 2o6gH1 LEU 21 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.82 2o6gH1 GLU 22 H -0.03 0.15 0.10 -0.55 8.60 8.27 2o6gH1 GLU 22 HA -0.03 0.06 0.31 -0.75 4.29 3.87 2o6gH1 GLU 22 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2o6gH1 GLU 22 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 2o6gH1 GLU 22 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 2o6gH1 GLU 22 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2o6gH1 GLY 23 H -0.03 0.12 0.10 -0.55 8.43 8.08 2o6gH1 GLY 23 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.78 2o6gH1 GLY 23 HA3 -0.03 0.06 0.41 -0.51 4.01 3.94 2o6gH1 VAL 24 H -0.07 0.62 -0.55 -0.55 8.24 7.70 2o6gH1 VAL 24 HA -0.05 0.26 0.87 -0.75 4.13 4.45 2o6gH1 VAL 24 HB -0.14 0.07 0.23 -0.04 2.12 2.24 2o6gH1 VAL 24 HG13 -0.23 -0.03 -0.08 -0.04 0.97 0.59 2o6gH1 VAL 24 HG23 -0.15 0.01 -0.00 -0.04 0.95 0.77 2o6gH1 ALA 25 H -0.03 0.41 0.26 -0.55 8.40 8.49 2o6gH1 ALA 25 HA -0.13 0.16 0.72 -0.75 4.34 4.34 2o6gH1 ALA 25 HB3 0.02 0.03 -0.15 -0.04 1.41 1.27 2o6gH1 TRP 26 H 0.19 0.21 0.20 -0.55 7.97 8.03 2o6gH1 TRP 26 HA 0.18 0.05 0.63 -0.75 4.62 4.72 2o6gH1 TRP 26 HB2 0.05 0.06 0.12 -0.04 3.23 3.42 2o6gH1 TRP 26 HB3 0.08 -0.15 0.19 -0.04 3.23 3.31 2o6gH1 TRP 26 HD1 0.00 0.12 0.02 -0.04 7.22 7.33 2o6gH1 TRP 26 HE1 -0.03 0.03 -0.32 -0.04 10.20 9.84 2o6gH1 TRP 26 HE3 0.22 -0.08 -0.30 -0.04 7.59 7.39 2o6gH1 TRP 26 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 2o6gH1 TRP 26 HZ3 0.42 -0.06 -0.49 -0.04 7.13 6.96 2o6gH1 TRP 26 HH2 0.08 -0.00 -0.07 -0.04 7.19 7.15 2o6gH1 VAL 27 H 0.39 0.65 0.38 -0.55 8.24 9.10 2o6gH1 VAL 27 HA 0.14 0.18 0.70 -0.75 4.13 4.40 2o6gH1 VAL 27 HB 0.10 -0.04 0.14 -0.04 2.12 2.28 2o6gH1 VAL 27 HG13 0.11 0.02 -0.23 -0.04 0.97 0.83 2o6gH1 VAL 27 HG23 0.16 0.02 -0.23 -0.04 0.95 0.85 2o6gH1 ASN 28 H 0.24 0.29 0.11 -0.55 8.53 8.62 2o6gH1 ASN 28 HA 0.07 0.22 0.84 -0.75 4.76 5.13 2o6gH1 ASN 28 HB2 0.19 -0.07 0.21 -0.04 2.88 3.16 2o6gH1 ASN 28 HB3 0.02 -0.21 0.02 -0.04 2.79 2.59 2o6gH1 ASN 28 HD21 0.07 0.06 0.03 -0.04 7.03 7.15 2o6gH1 ASN 28 HD22 0.07 0.18 0.33 -0.04 7.74 8.27 2o6gH1 LYS 29 H 0.01 0.20 0.17 -0.55 8.42 8.23 2o6gH1 LYS 29 HA -0.03 0.18 0.50 -0.75 4.32 4.21 2o6gH1 LYS 29 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 2o6gH1 LYS 29 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 2o6gH1 LYS 29 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 2o6gH1 LYS 29 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2o6gH1 LYS 29 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 2o6gH1 LYS 29 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2o6gH1 LYS 29 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 2o6gH1 LYS 29 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 2o6gH1 SER 30 H -0.05 -0.04 -0.06 -0.55 8.46 7.76 2o6gH1 SER 30 HA -0.13 0.17 0.38 -0.75 4.49 4.16 2o6gH1 SER 30 HB2 -0.07 0.08 0.04 -0.04 3.95 3.96 2o6gH1 SER 30 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.90 2o6gH1 ARG 31 H -0.15 -0.04 -0.58 -0.55 8.46 7.14 2o6gH1 ARG 31 HA -0.48 -0.02 0.28 -0.75 4.34 3.37 2o6gH1 ARG 31 HB2 -0.73 0.30 0.23 -0.04 1.90 1.66 2o6gH1 ARG 31 HB3 -2.34 -0.04 0.17 -0.04 1.80 -0.45 2o6gH1 ARG 31 HG2 -1.18 0.00 -0.06 -0.04 1.67 0.40 2o6gH1 ARG 31 HG3 -0.56 0.12 -0.34 -0.04 1.67 0.85 2o6gH1 ARG 31 HD2 -1.42 -0.03 -0.02 -0.04 3.22 1.71 2o6gH1 ARG 31 HD3 -0.53 0.02 -0.03 -0.04 3.22 2.65 2o6gH1 THR 32 H 0.12 -0.06 0.02 -0.55 8.28 7.82 2o6gH1 THR 32 HA 0.33 0.30 0.88 -0.75 4.39 5.15 2o6gH1 THR 32 HB 0.19 0.07 0.16 -0.04 4.32 4.70 2o6gH1 THR 32 HG23 -0.03 0.01 -0.33 -0.04 1.22 0.83 2o6gH1 ARG 33 H 0.48 -0.01 0.05 -0.55 8.46 8.42 2o6gH1 ARG 33 HA 0.19 0.28 0.89 -0.75 4.34 4.95 2o6gH1 ARG 33 HB2 0.18 -0.14 0.00 -0.04 1.90 1.90 2o6gH1 ARG 33 HB3 0.12 0.10 -0.03 -0.04 1.80 1.95 2o6gH1 ARG 33 HG2 0.05 0.14 0.08 -0.04 1.67 1.90 2o6gH1 ARG 33 HG3 0.13 -0.03 -0.31 -0.04 1.67 1.42 2o6gH1 ARG 33 HD2 0.04 0.02 -0.05 -0.04 3.22 3.19 2o6gH1 ARG 33 HD3 0.07 -0.07 -0.06 -0.04 3.22 3.12 2o6gH1 PHE 34 H -0.21 0.33 0.12 -0.55 8.34 8.02 2o6gH1 PHE 34 HA 0.08 0.17 1.11 -0.75 4.62 5.23 2o6gH1 PHE 34 HB2 -0.35 0.11 -0.07 -0.04 3.15 2.80 2o6gH1 PHE 34 HB3 -0.59 -0.04 -0.22 -0.04 3.06 2.17 2o6gH1 PHE 34 HD2 0.02 0.05 -0.40 -0.04 7.28 6.91 2o6gH1 PHE 34 HE2 -0.25 0.02 -0.18 -0.04 7.38 6.93 2o6gH1 PHE 34 HZ -0.41 0.03 -0.13 -0.04 7.32 6.76 2o6gH1 ARG 35 H 0.18 0.67 0.34 -0.55 8.46 9.10 2o6gH1 ARG 35 HA 0.22 0.23 1.25 -0.75 4.34 5.30 2o6gH1 ARG 35 HB2 0.19 -0.01 0.02 -0.04 1.90 2.06 2o6gH1 ARG 35 HB3 0.12 -0.07 -0.05 -0.04 1.80 1.77 2o6gH1 ARG 35 HG2 0.06 0.14 0.14 -0.04 1.67 1.96 2o6gH1 ARG 35 HG3 0.05 0.24 0.02 -0.04 1.67 1.94 2o6gH1 ARG 35 HD2 -0.16 -0.07 -0.08 -0.04 3.22 2.88 2o6gH1 ARG 35 HD3 -0.04 -0.05 -0.08 -0.04 3.22 3.01 2o6gH1 ILE 36 H 0.36 0.59 0.37 -0.55 8.25 9.02 2o6gH1 ILE 36 HA 0.17 0.23 1.00 -0.75 4.18 4.82 2o6gH1 ILE 36 HB 0.73 -0.07 0.08 -0.04 1.89 2.59 2o6gH1 ILE 36 HG12 0.62 -0.08 -0.46 -0.04 1.49 1.54 2o6gH1 ILE 36 HG13 0.58 -0.03 -0.13 -0.04 1.21 1.59 2o6gH1 ILE 36 HG23 0.35 0.03 -0.12 -0.04 0.93 1.15 2o6gH1 ILE 36 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 2o6gH1 PRO 37 HA 0.16 0.16 0.57 -0.51 4.44 4.82 2o6gH1 PRO 37 HB2 -0.18 -0.03 0.13 -0.04 2.28 2.15 2o6gH1 PRO 37 HB3 -0.03 0.04 0.13 -0.04 2.02 2.11 2o6gH1 PRO 37 HG2 -0.11 0.08 0.03 -0.04 2.03 1.99 2o6gH1 PRO 37 HG3 -0.02 0.06 -0.03 -0.04 2.03 2.00 2o6gH1 PRO 37 HD2 -0.16 -0.04 0.18 -0.04 3.68 3.61 2o6gH1 PRO 37 HD3 0.00 0.31 0.07 -0.04 3.65 3.98 2o6gH1 TRP 38 H 0.28 0.58 0.16 -0.55 7.97 8.44 2o6gH1 TRP 38 HA 0.07 0.20 0.85 -0.75 4.62 4.98 2o6gH1 TRP 38 HB2 0.13 0.04 -0.23 -0.04 3.23 3.13 2o6gH1 TRP 38 HB3 0.05 -0.07 -0.04 -0.04 3.23 3.12 2o6gH1 TRP 38 HD1 0.01 -0.01 -0.07 -0.04 7.22 7.11 2o6gH1 TRP 38 HE1 -0.00 -0.04 -0.07 -0.04 10.20 10.05 2o6gH1 TRP 38 HE3 0.33 0.06 -0.26 -0.04 7.59 7.68 2o6gH1 TRP 38 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.38 2o6gH1 TRP 38 HZ3 0.64 -0.02 -0.10 -0.04 7.13 7.62 2o6gH1 TRP 38 HH2 0.38 -0.00 -0.07 -0.04 7.19 7.45 2o6gH1 LYS 39 H -0.07 0.15 0.02 -0.55 8.42 7.97 2o6gH1 LYS 39 HA 0.12 0.12 0.46 -0.75 4.32 4.27 2o6gH1 LYS 39 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 2o6gH1 LYS 39 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.68 2o6gH1 LYS 39 HG2 0.12 -0.05 -0.15 -0.04 1.46 1.34 2o6gH1 LYS 39 HG3 0.12 -0.03 -0.08 -0.04 1.46 1.43 2o6gH1 LYS 39 HD2 0.08 -0.07 -0.09 -0.04 1.69 1.57 2o6gH1 LYS 39 HD3 0.09 0.09 0.02 -0.04 1.68 1.84 2o6gH1 LYS 39 HE2 0.07 0.08 -0.00 -0.04 2.99 3.10 2o6gH1 LYS 39 HE3 0.07 -0.02 0.03 -0.04 2.99 3.02 2o6gH1 HIS 40 H 0.21 0.15 0.14 -0.55 8.41 8.37 2o6gH1 HIS 40 HA 0.10 0.13 0.65 -0.75 4.63 4.76 2o6gH1 HIS 40 HB2 0.10 0.15 0.09 -0.04 3.26 3.56 2o6gH1 HIS 40 HB3 0.08 -0.07 0.16 -0.04 3.20 3.33 2o6gH1 HIS 40 HD2 0.11 -0.04 0.05 -0.04 6.97 7.05 2o6gH1 HIS 40 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 2o6gH1 GLY 41 H 0.37 0.16 0.10 -0.55 8.43 8.51 2o6gH1 GLY 41 HA2 0.21 0.07 0.20 -0.51 4.01 3.98 2o6gH1 GLY 41 HA3 0.04 -0.02 0.27 -0.51 4.01 3.78 2o6gH1 LEU 42 H -0.58 -0.01 -0.27 -0.55 8.37 6.96 2o6gH1 LEU 42 HA -0.12 0.11 0.47 -0.75 4.35 4.06 2o6gH1 LEU 42 HB2 -0.28 -0.05 0.05 -0.04 1.64 1.32 2o6gH1 LEU 42 HB3 -0.10 0.01 -0.03 -0.04 1.64 1.47 2o6gH1 LEU 42 HG -0.27 -0.06 -0.02 -0.04 1.64 1.25 2o6gH1 LEU 42 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2o6gH1 LEU 42 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 2o6gH1 ARG 43 H -0.08 0.15 -0.03 -0.55 8.46 7.94 2o6gH1 ARG 43 HA 0.01 -0.08 0.36 -0.75 4.34 3.87 2o6gH1 ARG 43 HB2 0.07 0.21 0.07 -0.04 1.90 2.21 2o6gH1 ARG 43 HB3 0.05 -0.11 -0.07 -0.04 1.80 1.63 2o6gH1 ARG 43 HG2 0.05 -0.01 0.06 -0.04 1.67 1.73 2o6gH1 ARG 43 HG3 0.08 -0.05 0.11 -0.04 1.67 1.76 2o6gH1 ARG 43 HD2 0.11 0.04 0.02 -0.04 3.22 3.36 2o6gH1 ARG 43 HD3 0.13 -0.19 0.10 -0.04 3.22 3.23 2o6gH1 GLN 44 H 0.01 0.07 0.19 -0.55 8.47 8.19 2o6gH1 GLN 44 HA 0.00 0.15 0.46 -0.75 4.36 4.22 2o6gH1 GLN 44 HB2 0.00 0.01 0.17 -0.04 2.15 2.29 2o6gH1 GLN 44 HB3 0.01 -0.07 0.15 -0.04 2.02 2.07 2o6gH1 GLN 44 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 2o6gH1 GLN 44 HG3 0.01 0.01 -0.20 -0.04 2.39 2.17 2o6gH1 GLN 44 HE21 0.00 -0.01 0.05 -0.04 6.97 6.97 2o6gH1 GLN 44 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 2o6gH1 ASP 45 H 0.03 -0.00 -0.25 -0.55 8.40 7.64 2o6gH1 ASP 45 HA 0.04 0.10 0.31 -0.75 4.63 4.32 2o6gH1 ASP 45 HB2 0.05 0.02 0.13 -0.04 2.71 2.86 2o6gH1 ASP 45 HB3 0.04 -0.03 0.06 -0.04 2.70 2.74 2o6gH1 ALA 46 H 0.05 0.68 -0.76 -0.55 8.40 7.82 2o6gH1 ALA 46 HA 0.12 -0.03 0.51 -0.75 4.34 4.18 2o6gH1 ALA 46 HB3 0.16 0.02 -0.13 -0.04 1.41 1.42 2o6gH1 GLN 47 H 0.10 0.14 0.19 -0.55 8.47 8.36 2o6gH1 GLN 47 HA 0.05 0.18 0.63 -0.75 4.36 4.46 2o6gH1 GLN 47 HB2 0.07 -0.08 0.01 -0.04 2.15 2.11 2o6gH1 GLN 47 HB3 0.05 -0.08 0.10 -0.04 2.02 2.05 2o6gH1 GLN 47 HG2 0.05 0.21 -0.07 -0.04 2.40 2.55 2o6gH1 GLN 47 HG3 0.04 -0.01 0.02 -0.04 2.39 2.40 2o6gH1 GLN 47 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2o6gH1 GLN 47 HE22 0.03 0.09 -0.16 -0.04 7.69 7.61 2o6gH1 GLN 48 H 0.05 0.18 0.12 -0.55 8.47 8.28 2o6gH1 GLN 48 HA 0.04 0.11 0.30 -0.75 4.36 4.07 2o6gH1 GLN 48 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 2o6gH1 GLN 48 HB3 0.08 -0.01 0.11 -0.04 2.02 2.15 2o6gH1 GLN 48 HG2 0.18 -0.01 -0.22 -0.04 2.40 2.31 2o6gH1 GLN 48 HG3 0.10 -0.02 0.01 -0.04 2.39 2.43 2o6gH1 GLN 48 HE21 0.25 0.03 -0.03 -0.04 6.97 7.19 2o6gH1 GLN 48 HE22 0.34 -0.02 -0.07 -0.04 7.69 7.90 2o6gH1 GLU 49 H 0.09 0.12 -0.18 -0.55 8.60 8.08 2o6gH1 GLU 49 HA 0.10 0.05 0.25 -0.75 4.29 3.94 2o6gH1 GLU 49 HB2 0.05 0.06 -0.04 -0.04 2.09 2.11 2o6gH1 GLU 49 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 2o6gH1 GLU 49 HG2 0.04 0.07 0.04 -0.04 2.34 2.43 2o6gH1 GLU 49 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 2o6gH1 ASP 50 H 0.22 0.56 -0.76 -0.55 8.40 7.87 2o6gH1 ASP 50 HA 0.01 0.10 0.55 -0.75 4.63 4.53 2o6gH1 ASP 50 HB2 0.29 0.15 -0.01 -0.04 2.71 3.10 2o6gH1 ASP 50 HB3 -0.03 -0.08 0.11 -0.04 2.70 2.65 2o6gH1 PHE 51 H 0.35 0.47 -0.35 -0.55 8.34 8.26 2o6gH1 PHE 51 HA -0.06 0.20 0.73 -0.75 4.62 4.74 2o6gH1 PHE 51 HB2 0.26 0.11 0.10 -0.04 3.15 3.57 2o6gH1 PHE 51 HB3 0.49 -0.13 0.17 -0.04 3.06 3.55 2o6gH1 PHE 51 HD2 0.11 -0.01 -0.11 -0.04 7.28 7.23 2o6gH1 PHE 51 HE2 -0.03 -0.01 -0.19 -0.04 7.38 7.11 2o6gH1 PHE 51 HZ 0.00 -0.11 -0.15 -0.04 7.32 7.01 2o6gH1 GLY 52 H -0.09 0.43 -0.25 -0.55 8.43 7.98 2o6gH1 GLY 52 HA2 0.02 0.05 0.31 -0.51 4.01 3.87 2o6gH1 GLY 52 HA3 -0.06 0.18 0.33 -0.51 4.01 3.95 2o6gH1 ILE 53 H -0.43 0.00 -0.08 -0.55 8.25 7.19 2o6gH1 ILE 53 HA -0.05 0.11 0.41 -0.75 4.18 3.90 2o6gH1 ILE 53 HB -0.85 0.03 -0.05 -0.04 1.89 0.98 2o6gH1 ILE 53 HG12 -0.36 0.09 0.05 -0.04 1.49 1.22 2o6gH1 ILE 53 HG13 -0.26 0.03 0.04 -0.04 1.21 0.98 2o6gH1 ILE 53 HG23 -0.08 0.01 -0.00 -0.04 0.93 0.82 2o6gH1 ILE 53 HD13 -0.58 0.09 0.07 -0.04 0.88 0.41 2o6gH1 PHE 54 H -0.75 0.11 -0.32 -0.55 8.34 6.83 2o6gH1 PHE 54 HA -0.08 0.09 0.25 -0.75 4.62 4.13 2o6gH1 PHE 54 HB2 0.27 0.12 -0.03 -0.04 3.15 3.47 2o6gH1 PHE 54 HB3 0.23 -0.08 -0.53 -0.04 3.06 2.63 2o6gH1 PHE 54 HD2 -0.35 -0.01 0.00 -0.04 7.28 6.88 2o6gH1 PHE 54 HE2 -0.74 0.07 0.02 -0.04 7.38 6.69 2o6gH1 PHE 54 HZ -1.61 0.12 0.03 -0.04 7.32 5.82 2o6gH1 GLN 55 H 0.06 0.57 -0.24 -0.55 8.47 8.32 2o6gH1 GLN 55 HA -1.34 -0.01 0.44 -0.75 4.36 2.70 2o6gH1 GLN 55 HB2 -0.12 0.03 0.05 -0.04 2.15 2.08 2o6gH1 GLN 55 HB3 -0.13 0.12 0.09 -0.04 2.02 2.06 2o6gH1 GLN 55 HG2 -0.39 0.01 -0.16 -0.04 2.40 1.82 2o6gH1 GLN 55 HG3 -1.67 -0.06 -0.01 -0.04 2.39 0.61 2o6gH1 GLN 55 HE21 0.12 -0.01 -0.05 -0.04 6.97 6.98 2o6gH1 GLN 55 HE22 0.05 0.03 -0.07 -0.04 7.69 7.65 2o6gH1 ALA 56 H -0.02 0.54 -0.15 -0.55 8.40 8.22 2o6gH1 ALA 56 HA 0.02 0.01 0.36 -0.75 4.34 3.98 2o6gH1 ALA 56 HB3 0.31 0.03 0.12 -0.04 1.41 1.83 2o6gH1 TRP 57 H 0.20 0.62 -0.19 -0.55 7.97 8.05 2o6gH1 TRP 57 HA -0.96 0.03 0.38 -0.75 4.62 3.32 2o6gH1 TRP 57 HB2 -0.27 0.00 0.06 -0.04 3.23 2.98 2o6gH1 TRP 57 HB3 -0.05 0.13 0.11 -0.04 3.23 3.38 2o6gH1 TRP 57 HD1 0.05 0.02 -0.13 -0.04 7.22 7.12 2o6gH1 TRP 57 HE1 -0.05 0.01 -0.10 -0.04 10.20 10.02 2o6gH1 TRP 57 HE3 -2.54 0.00 -0.05 -0.04 7.59 4.96 2o6gH1 TRP 57 HZ2 -0.11 0.01 -0.02 -0.04 7.44 7.27 2o6gH1 TRP 57 HZ3 -0.67 -0.01 -0.27 -0.04 7.13 6.14 2o6gH1 TRP 57 HH2 -0.15 0.14 -0.25 -0.04 7.19 6.89 2o6gH1 ALA 58 H -0.25 0.40 -0.22 -0.55 8.40 7.79 2o6gH1 ALA 58 HA -0.40 0.02 0.36 -0.75 4.34 3.57 2o6gH1 ALA 58 HB3 -0.60 0.02 0.07 -0.04 1.41 0.87 2o6gH1 GLU 59 H -0.28 0.63 -0.09 -0.55 8.60 8.31 2o6gH1 GLU 59 HA -0.13 0.19 0.48 -0.75 4.29 4.08 2o6gH1 GLU 59 HB2 -0.09 0.07 0.16 -0.04 2.09 2.19 2o6gH1 GLU 59 HB3 -0.09 -0.04 0.07 -0.04 1.99 1.88 2o6gH1 GLU 59 HG2 -0.02 0.24 0.12 -0.04 2.34 2.64 2o6gH1 GLU 59 HG3 -0.09 0.08 0.05 -0.04 2.34 2.34 2o6gH1 ALA 60 H -0.29 0.55 -0.18 -0.55 8.40 7.93 2o6gH1 ALA 60 HA -0.17 0.03 0.43 -0.75 4.34 3.89 2o6gH1 ALA 60 HB3 -0.42 -0.00 0.11 -0.04 1.41 1.06 2o6gH1 THR 61 H -0.73 0.50 -0.17 -0.55 8.28 7.34 2o6gH1 THR 61 HA -0.50 0.12 0.64 -0.75 4.39 3.89 2o6gH1 THR 61 HB -0.46 -0.04 0.15 -0.04 4.32 3.93 2o6gH1 THR 61 HG23 -1.77 0.04 0.01 -0.04 1.22 -0.55 2o6gH1 GLY 62 H -0.27 0.31 -0.79 -0.55 8.43 7.12 2o6gH1 GLY 62 HA2 -0.14 0.10 0.22 -0.51 4.01 3.69 2o6gH1 GLY 62 HA3 -0.13 0.03 0.33 -0.51 4.01 3.73 2o6gH1 ALA 63 H -0.20 0.39 -0.19 -0.55 8.40 7.86 2o6gH1 ALA 63 HA -0.03 0.11 0.53 -0.75 4.34 4.20 2o6gH1 ALA 63 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 2o6gH1 TYR 64 H -0.03 0.34 -0.28 -0.55 8.29 7.76 2o6gH1 TYR 64 HA 0.03 0.17 0.83 -0.75 4.56 4.83 2o6gH1 TYR 64 HB2 0.06 -0.00 -0.27 -0.04 3.06 2.81 2o6gH1 TYR 64 HB3 -0.29 -0.05 -0.20 -0.04 2.98 2.40 2o6gH1 TYR 64 HD2 -0.06 0.05 -0.13 -0.04 7.15 6.97 2o6gH1 TYR 64 HE2 0.13 0.04 -0.39 -0.04 6.85 6.59 2o6gH1 VAL 65 H -0.20 0.20 -0.05 -0.55 8.24 7.64 2o6gH1 VAL 65 HA -0.27 0.25 0.88 -0.75 4.13 4.23 2o6gH1 VAL 65 HB -0.14 -0.10 0.12 -0.04 2.12 1.96 2o6gH1 VAL 65 HG13 -0.12 0.05 -0.05 -0.04 0.97 0.81 2o6gH1 VAL 65 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 2o6gH1 PRO 66 HA -0.37 0.02 0.37 -0.51 4.44 3.95 2o6gH1 PRO 66 HB2 -0.10 0.03 0.04 -0.04 2.28 2.22 2o6gH1 PRO 66 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 2o6gH1 PRO 66 HG2 -0.07 0.04 0.05 -0.04 2.03 2.01 2o6gH1 PRO 66 HG3 -0.17 0.01 -0.01 -0.04 2.03 1.83 2o6gH1 PRO 66 HD2 -0.19 0.10 0.20 -0.04 3.68 3.75 2o6gH1 PRO 66 HD3 -0.38 0.37 0.17 -0.04 3.65 3.77 2o6gH1 GLY 67 H -0.04 0.19 0.11 -0.55 8.43 8.13 2o6gH1 GLY 67 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.86 2o6gH1 GLY 67 HA3 -0.04 0.17 0.73 -0.51 4.01 4.35 2o6gH1 ARG 68 H -0.11 0.44 -0.54 -0.55 8.46 7.70 2o6gH1 ARG 68 HA -0.02 0.09 0.58 -0.75 4.34 4.23 2o6gH1 ARG 68 HB2 -0.04 -0.04 0.03 -0.04 1.90 1.81 2o6gH1 ARG 68 HB3 -0.09 0.12 0.08 -0.04 1.80 1.87 2o6gH1 ARG 68 HG2 -0.02 -0.00 -0.39 -0.04 1.67 1.22 2o6gH1 ARG 68 HG3 -0.02 -0.04 -0.05 -0.04 1.67 1.53 2o6gH1 ARG 68 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2o6gH1 ARG 68 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.11 2o6gH1 ASP 69 H -0.07 0.24 -0.01 -0.55 8.40 8.02 2o6gH1 ASP 69 HA 0.07 0.21 0.92 -0.75 4.63 5.07 2o6gH1 ASP 69 HB2 0.40 -0.06 -0.16 -0.04 2.71 2.85 2o6gH1 ASP 69 HB3 0.22 0.03 0.05 -0.04 2.70 2.96 2o6gH1 LYS 70 H 0.10 0.13 0.09 -0.55 8.42 8.19 2o6gH1 LYS 70 HA 0.09 0.13 0.58 -0.75 4.32 4.36 2o6gH1 LYS 70 HB2 -0.01 0.08 0.02 -0.04 1.87 1.92 2o6gH1 LYS 70 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2o6gH1 LYS 70 HG2 0.03 -0.02 0.11 -0.04 1.46 1.53 2o6gH1 LYS 70 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.39 2o6gH1 LYS 70 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 2o6gH1 LYS 70 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 2o6gH1 LYS 70 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2o6gH1 LYS 70 HE3 -0.00 0.00 0.01 -0.04 2.99 2.97 2o6gH1 PRO 71 HA -0.14 0.01 0.37 -0.51 4.44 4.17 2o6gH1 PRO 71 HB2 -0.24 -0.03 -0.01 -0.04 2.28 1.95 2o6gH1 PRO 71 HB3 0.18 0.03 0.07 -0.04 2.02 2.26 2o6gH1 PRO 71 HG2 -0.10 0.02 0.09 -0.04 2.03 2.00 2o6gH1 PRO 71 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2o6gH1 PRO 71 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2o6gH1 PRO 71 HD3 0.14 0.15 0.19 -0.04 3.65 4.09 2o6gH1 ASP 72 H -1.34 0.16 0.01 -0.55 8.40 6.68 2o6gH1 ASP 72 HA -0.53 0.15 0.69 -0.75 4.63 4.19 2o6gH1 ASP 72 HB2 -0.26 0.17 -0.07 -0.04 2.71 2.50 2o6gH1 ASP 72 HB3 -0.44 0.03 0.13 -0.04 2.70 2.37 2o6gH1 LEU 73 H -0.78 0.24 -0.02 -0.55 8.37 7.27 2o6gH1 LEU 73 HA -1.03 0.05 0.38 -0.75 4.35 3.00 2o6gH1 LEU 73 HB2 -0.73 0.07 0.05 -0.04 1.64 0.98 2o6gH1 LEU 73 HB3 -1.48 0.02 0.01 -0.04 1.64 0.15 2o6gH1 LEU 73 HG -0.58 0.04 -0.01 -0.04 1.64 1.05 2o6gH1 LEU 73 HD13 -0.80 0.02 -0.07 -0.04 0.93 0.05 2o6gH1 LEU 73 HD23 -0.63 -0.03 -0.07 -0.04 0.89 0.11 2o6gH1 PRO 74 HA -0.05 0.09 0.43 -0.51 4.44 4.41 2o6gH1 PRO 74 HB2 -0.12 0.05 -0.01 -0.04 2.28 2.16 2o6gH1 PRO 74 HB3 -0.06 0.06 0.05 -0.04 2.02 2.03 2o6gH1 PRO 74 HG2 -0.16 0.11 0.03 -0.04 2.03 1.96 2o6gH1 PRO 74 HG3 -0.17 0.05 0.02 -0.04 2.03 1.90 2o6gH1 PRO 74 HD2 -0.35 0.09 -0.10 -0.04 3.68 3.27 2o6gH1 PRO 74 HD3 -0.42 0.03 0.11 -0.04 3.65 3.33 2o6gH1 THR 75 H -0.25 0.21 -0.23 -0.55 8.28 7.46 2o6gH1 THR 75 HA 0.00 0.08 0.47 -0.75 4.39 4.19 2o6gH1 THR 75 HB -0.12 0.11 0.06 -0.04 4.32 4.33 2o6gH1 THR 75 HG23 0.10 0.01 -0.08 -0.04 1.22 1.21 2o6gH1 TRP 76 H -0.15 0.32 -0.25 -0.55 7.97 7.35 2o6gH1 TRP 76 HA 0.08 0.08 0.33 -0.75 4.62 4.36 2o6gH1 TRP 76 HB2 0.09 0.07 0.06 -0.04 3.23 3.41 2o6gH1 TRP 76 HB3 0.17 0.03 -0.30 -0.04 3.23 3.08 2o6gH1 TRP 76 HD1 -0.04 -0.05 -0.11 -0.04 7.22 6.98 2o6gH1 TRP 76 HE1 -0.28 0.04 -0.08 -0.04 10.20 9.84 2o6gH1 TRP 76 HE3 0.02 0.04 -0.05 -0.04 7.59 7.56 2o6gH1 TRP 76 HZ2 -2.21 0.07 -0.10 -0.04 7.44 5.16 2o6gH1 TRP 76 HZ3 -0.12 0.03 -0.07 -0.04 7.13 6.92 2o6gH1 TRP 76 HH2 -0.46 0.03 -0.06 -0.04 7.19 6.66 2o6gH1 LYS 77 H 0.06 0.46 -0.12 -0.55 8.42 8.27 2o6gH1 LYS 77 HA -1.26 0.01 0.38 -0.75 4.32 2.69 2o6gH1 LYS 77 HB2 -0.55 0.03 0.13 -0.04 1.87 1.43 2o6gH1 LYS 77 HB3 -0.26 0.08 0.12 -0.04 1.79 1.69 2o6gH1 LYS 77 HG2 -0.80 -0.06 -0.06 -0.04 1.46 0.51 2o6gH1 LYS 77 HG3 -2.57 0.02 0.04 -0.04 1.46 -1.09 2o6gH1 LYS 77 HD2 -0.18 -0.02 -0.03 -0.04 1.69 1.42 2o6gH1 LYS 77 HD3 -0.29 -0.01 -0.06 -0.04 1.68 1.28 2o6gH1 LYS 77 HE2 -1.14 0.05 -0.02 -0.04 2.99 1.84 2o6gH1 LYS 77 HE3 -0.34 -0.04 -0.01 -0.04 2.99 2.56 2o6gH1 ARG 78 H -0.01 0.50 -0.21 -0.55 8.46 8.19 2o6gH1 ARG 78 HA 0.05 -0.01 0.29 -0.75 4.34 3.92 2o6gH1 ARG 78 HB2 0.02 0.09 0.14 -0.04 1.90 2.11 2o6gH1 ARG 78 HB3 0.05 0.06 0.23 -0.04 1.80 2.09 2o6gH1 ARG 78 HG2 0.06 0.01 -0.16 -0.04 1.67 1.54 2o6gH1 ARG 78 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 2o6gH1 ARG 78 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.18 2o6gH1 ARG 78 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2o6gH1 ASN 79 H 0.15 0.85 -0.14 -0.55 8.53 8.85 2o6gH1 ASN 79 HA 0.13 -0.01 0.35 -0.75 4.76 4.48 2o6gH1 ASN 79 HB2 0.29 0.12 0.18 -0.04 2.88 3.43 2o6gH1 ASN 79 HB3 0.32 -0.04 -0.01 -0.04 2.79 3.01 2o6gH1 ASN 79 HD21 0.12 -0.01 -0.02 -0.04 7.03 7.07 2o6gH1 ASN 79 HD22 0.17 0.00 -0.03 -0.04 7.74 7.85 2o6gH1 PHE 80 H 0.30 0.56 -0.17 -0.55 8.34 8.47 2o6gH1 PHE 80 HA -0.06 -0.02 0.28 -0.75 4.62 4.07 2o6gH1 PHE 80 HB2 0.28 0.04 0.13 -0.04 3.15 3.55 2o6gH1 PHE 80 HB3 0.02 0.07 0.17 -0.04 3.06 3.28 2o6gH1 PHE 80 HD2 0.14 0.03 -0.12 -0.04 7.28 7.28 2o6gH1 PHE 80 HE2 0.20 0.00 -0.10 -0.04 7.38 7.44 2o6gH1 PHE 80 HZ -0.03 0.01 -0.09 -0.04 7.32 7.16 2o6gH1 ARG 81 H 0.19 0.77 -0.11 -0.55 8.46 8.76 2o6gH1 ARG 81 HA 0.24 -0.01 0.33 -0.75 4.34 4.15 2o6gH1 ARG 81 HB2 0.58 -0.05 0.06 -0.04 1.90 2.45 2o6gH1 ARG 81 HB3 0.21 0.11 0.15 -0.04 1.80 2.22 2o6gH1 ARG 81 HG2 0.13 0.02 -0.24 -0.04 1.67 1.54 2o6gH1 ARG 81 HG3 0.20 -0.05 -0.03 -0.04 1.67 1.75 2o6gH1 ARG 81 HD2 0.10 -0.02 -0.05 -0.04 3.22 3.21 2o6gH1 ARG 81 HD3 0.31 -0.03 -0.04 -0.04 3.22 3.43 2o6gH1 SER 82 H 0.08 0.65 -0.08 -0.55 8.46 8.56 2o6gH1 SER 82 HA 0.03 -0.02 0.22 -0.75 4.49 3.97 2o6gH1 SER 82 HB2 0.06 0.07 0.15 -0.04 3.95 4.19 2o6gH1 SER 82 HB3 0.04 -0.06 0.06 -0.04 3.93 3.92 2o6gH1 ALA 83 H -0.04 0.62 -0.21 -0.55 8.40 8.23 2o6gH1 ALA 83 HA -0.03 -0.03 0.31 -0.75 4.34 3.84 2o6gH1 ALA 83 HB3 -0.19 0.01 0.10 -0.04 1.41 1.28 2o6gH1 LEU 84 H -0.26 0.50 -0.14 -0.55 8.37 7.92 2o6gH1 LEU 84 HA -0.18 -0.04 0.43 -0.75 4.35 3.81 2o6gH1 LEU 84 HB2 -0.21 0.14 0.10 -0.04 1.64 1.63 2o6gH1 LEU 84 HB3 -0.15 -0.06 -0.05 -0.04 1.64 1.34 2o6gH1 LEU 84 HG -0.78 0.05 0.01 -0.04 1.64 0.88 2o6gH1 LEU 84 HD13 -0.79 -0.02 -0.09 -0.04 0.93 -0.01 2o6gH1 LEU 84 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.48 2o6gH1 ASN 85 H -0.02 0.42 -0.22 -0.55 8.53 8.15 2o6gH1 ASN 85 HA 0.01 0.03 0.45 -0.75 4.76 4.50 2o6gH1 ASN 85 HB2 0.01 0.11 0.14 -0.04 2.88 3.10 2o6gH1 ASN 85 HB3 0.00 -0.06 0.02 -0.04 2.79 2.71 2o6gH1 ASN 85 HD21 0.04 -0.08 -0.10 -0.04 7.03 6.85 2o6gH1 ASN 85 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.66 2o6gH1 ARG 86 H -0.01 0.29 -0.10 -0.55 8.46 8.09 2o6gH1 ARG 86 HA 0.00 0.02 0.41 -0.75 4.34 4.01 2o6gH1 ARG 86 HB2 0.00 -0.04 0.10 -0.04 1.90 1.93 2o6gH1 ARG 86 HB3 -0.00 0.05 0.10 -0.04 1.80 1.91 2o6gH1 ARG 86 HG2 0.01 -0.03 -0.28 -0.04 1.67 1.33 2o6gH1 ARG 86 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2o6gH1 ARG 86 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2o6gH1 ARG 86 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 2o6gH1 LYS 87 H -0.02 0.16 -0.28 -0.55 8.42 7.73 2o6gH1 LYS 87 HA 0.01 -0.13 0.38 -0.75 4.32 3.82 2o6gH1 LYS 87 HB2 -0.03 0.25 0.13 -0.04 1.87 2.17 2o6gH1 LYS 87 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.70 2o6gH1 LYS 87 HG2 -0.06 0.23 0.15 -0.04 1.46 1.74 2o6gH1 LYS 87 HG3 -0.06 -0.12 0.02 -0.04 1.46 1.26 2o6gH1 LYS 87 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 2o6gH1 LYS 87 HD3 0.00 -0.00 0.03 -0.04 1.68 1.66 2o6gH1 LYS 87 HE2 -0.04 0.14 0.04 -0.04 2.99 3.09 2o6gH1 LYS 87 HE3 -0.04 -0.18 0.02 -0.04 2.99 2.76 2o6gH1 GLU 88 H 0.03 0.04 0.26 -0.55 8.60 8.38 2o6gH1 GLU 88 HA 0.02 0.17 0.80 -0.75 4.29 4.52 2o6gH1 GLU 88 HB2 0.03 -0.05 0.14 -0.04 2.09 2.18 2o6gH1 GLU 88 HB3 0.03 -0.03 0.11 -0.04 1.99 2.05 2o6gH1 GLU 88 HG2 0.02 0.12 0.12 -0.04 2.34 2.55 2o6gH1 GLU 88 HG3 0.02 -0.07 0.07 -0.04 2.34 2.33 2o6gH1 GLY 89 H 0.03 0.18 0.20 -0.55 8.43 8.30 2o6gH1 GLY 89 HA2 0.08 0.10 0.42 -0.51 4.01 4.10 2o6gH1 GLY 89 HA3 0.13 0.16 0.79 -0.51 4.01 4.58 2o6gH1 LEU 90 H 0.01 0.29 -0.21 -0.55 8.37 7.91 2o6gH1 LEU 90 HA -0.20 0.25 0.96 -0.75 4.35 4.60 2o6gH1 LEU 90 HB2 -0.25 -0.03 -0.19 -0.04 1.64 1.13 2o6gH1 LEU 90 HB3 -0.07 0.12 -0.10 -0.04 1.64 1.56 2o6gH1 LEU 90 HG -0.03 0.00 -0.28 -0.04 1.64 1.30 2o6gH1 LEU 90 HD13 -0.50 0.02 -0.09 -0.04 0.93 0.33 2o6gH1 LEU 90 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 2o6gH1 ARG 91 H -0.11 0.68 0.36 -0.55 8.46 8.84 2o6gH1 ARG 91 HA -0.06 0.18 0.76 -0.75 4.34 4.47 2o6gH1 ARG 91 HB2 -0.09 0.09 -0.10 -0.04 1.90 1.76 2o6gH1 ARG 91 HB3 -0.05 0.08 0.02 -0.04 1.80 1.81 2o6gH1 ARG 91 HG2 -0.03 -0.01 -0.15 -0.04 1.67 1.45 2o6gH1 ARG 91 HG3 -0.04 -0.05 -0.16 -0.04 1.67 1.37 2o6gH1 ARG 91 HD2 -0.02 -0.04 -0.19 -0.04 3.22 2.93 2o6gH1 ARG 91 HD3 -0.07 -0.06 -0.14 -0.04 3.22 2.90 2o6gH1 LEU 92 H -0.18 0.19 0.13 -0.55 8.37 7.96 2o6gH1 LEU 92 HA -0.74 0.03 0.58 -0.75 4.35 3.47 2o6gH1 LEU 92 HB2 -0.66 0.01 0.06 -0.04 1.64 1.01 2o6gH1 LEU 92 HB3 -0.30 0.01 0.16 -0.04 1.64 1.47 2o6gH1 LEU 92 HG -0.36 0.00 -0.38 -0.04 1.64 0.86 2o6gH1 LEU 92 HD13 -0.76 0.02 -0.08 -0.04 0.93 0.07 2o6gH1 LEU 92 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.47 2o6gH1 ALA 93 H -0.33 0.67 0.50 -0.55 8.40 8.69 2o6gH1 ALA 93 HA -0.15 0.15 0.81 -0.75 4.34 4.40 2o6gH1 ALA 93 HB3 -0.12 -0.00 -0.02 -0.04 1.41 1.23 2o6gH1 GLU 94 H -0.25 0.34 0.34 -0.55 8.60 8.49 2o6gH1 GLU 94 HA -0.16 0.22 0.84 -0.75 4.29 4.43 2o6gH1 GLU 94 HB2 -0.13 -0.05 0.08 -0.04 2.09 1.95 2o6gH1 GLU 94 HB3 -0.14 -0.01 -0.00 -0.04 1.99 1.79 2o6gH1 GLU 94 HG2 -0.09 0.06 0.02 -0.04 2.34 2.29 2o6gH1 GLU 94 HG3 -0.09 -0.00 -0.45 -0.04 2.34 1.76 2o6gH1 ASP 95 H -0.19 0.24 0.07 -0.55 8.40 7.98 2o6gH1 ASP 95 HA -0.34 0.16 0.94 -0.75 4.63 4.63 2o6gH1 ASP 95 HB2 -0.24 0.05 -0.03 -0.04 2.71 2.45 2o6gH1 ASP 95 HB3 -0.18 0.03 0.24 -0.04 2.70 2.75 2o6gH1 ARG 96 H -0.35 0.37 0.16 -0.55 8.46 8.09 2o6gH1 ARG 96 HA -0.15 0.09 0.71 -0.75 4.34 4.23 2o6gH1 ARG 96 HB2 -0.91 0.22 0.16 -0.04 1.90 1.34 2o6gH1 ARG 96 HB3 -0.24 0.00 0.28 -0.04 1.80 1.80 2o6gH1 ARG 96 HG2 -0.23 -0.13 -0.13 -0.04 1.67 1.15 2o6gH1 ARG 96 HG3 -0.32 0.03 -0.05 -0.04 1.67 1.28 2o6gH1 ARG 96 HD2 -0.01 0.02 0.03 -0.04 3.22 3.23 2o6gH1 ARG 96 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 2o6gH1 SER 97 H -0.16 0.16 -0.42 -0.55 8.46 7.49 2o6gH1 SER 97 HA 0.06 0.16 0.90 -0.75 4.49 4.85 2o6gH1 SER 97 HB2 0.20 0.16 0.03 -0.04 3.95 4.30 2o6gH1 SER 97 HB3 -0.12 -0.01 -0.10 -0.04 3.93 3.66 2o6gH1 LYS 98 H -0.04 0.14 -0.05 -0.55 8.42 7.91 2o6gH1 LYS 98 HA 0.02 0.15 0.63 -0.75 4.32 4.37 2o6gH1 LYS 98 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 2o6gH1 LYS 98 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 2o6gH1 LYS 98 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 2o6gH1 LYS 98 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 2o6gH1 LYS 98 HD2 -0.07 -0.07 0.06 -0.04 1.69 1.57 2o6gH1 LYS 98 HD3 -0.06 -0.07 0.01 -0.04 1.68 1.53 2o6gH1 LYS 98 HE2 -0.09 0.30 0.17 -0.04 2.99 3.33 2o6gH1 LYS 98 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.90 2o6gH1 ASP 99 H 0.01 0.04 -0.89 -0.55 8.40 7.01 2o6gH1 ASP 99 HA -0.01 0.10 0.44 -0.75 4.63 4.40 2o6gH1 ASP 99 HB2 0.01 0.18 -0.09 -0.04 2.71 2.77 2o6gH1 ASP 99 HB3 0.06 -0.01 -0.39 -0.04 2.70 2.32 2o6gH1 PRO 100 HA -0.07 0.06 0.32 -0.51 4.44 4.24 2o6gH1 PRO 100 HB2 -0.63 -0.08 0.11 -0.04 2.28 1.64 2o6gH1 PRO 100 HB3 -0.26 0.03 0.06 -0.04 2.02 1.80 2o6gH1 PRO 100 HG2 -0.13 0.02 0.09 -0.04 2.03 1.97 2o6gH1 PRO 100 HG3 -0.08 0.08 0.11 -0.04 2.03 2.09 2o6gH1 PRO 100 HD2 -0.08 0.04 0.14 -0.04 3.68 3.74 2o6gH1 PRO 100 HD3 -0.04 0.23 0.28 -0.04 3.65 4.07 2o6gH1 HIS 101 H -0.21 0.03 -0.09 -0.55 8.41 7.58 2o6gH1 HIS 101 HA 0.04 0.15 0.64 -0.75 4.63 4.70 2o6gH1 HIS 101 HB2 0.04 -0.10 0.14 -0.04 3.26 3.30 2o6gH1 HIS 101 HB3 0.03 0.03 0.01 -0.04 3.20 3.23 2o6gH1 HIS 101 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 2o6gH1 HIS 101 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2o6gH1 ASP 102 H 0.17 0.04 -0.06 -0.55 8.40 8.01 2o6gH1 ASP 102 HA 0.11 0.27 0.90 -0.75 4.63 5.15 2o6gH1 ASP 102 HB2 0.06 0.01 -0.03 -0.04 2.71 2.71 2o6gH1 ASP 102 HB3 0.10 -0.08 0.12 -0.04 2.70 2.81 2o6gH1 PRO 103 HA 0.15 0.31 0.78 -0.51 4.44 5.18 2o6gH1 PRO 103 HB2 0.16 0.13 -0.07 -0.04 2.28 2.46 2o6gH1 PRO 103 HB3 0.10 0.28 -0.00 -0.04 2.02 2.35 2o6gH1 PRO 103 HG2 0.13 -0.18 0.01 -0.04 2.03 1.95 2o6gH1 PRO 103 HG3 0.10 0.00 0.01 -0.04 2.03 2.10 2o6gH1 PRO 103 HD2 0.10 0.03 0.19 -0.04 3.68 3.96 2o6gH1 PRO 103 HD3 0.10 0.33 -0.33 -0.04 3.65 3.71 2o6gH1 HIS 104 H -0.02 0.67 0.11 -0.55 8.41 8.63 2o6gH1 HIS 104 HA 0.30 0.04 0.57 -0.75 4.63 4.79 2o6gH1 HIS 104 HB2 0.15 0.12 0.01 -0.04 3.26 3.49 2o6gH1 HIS 104 HB3 0.11 0.08 -0.27 -0.04 3.20 3.08 2o6gH1 HIS 104 HD2 0.05 0.03 -0.27 -0.04 6.97 6.73 2o6gH1 HIS 104 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2o6gH1 LYS 105 H 0.27 0.59 0.34 -0.55 8.42 9.07 2o6gH1 LYS 105 HA -0.32 0.03 0.99 -0.75 4.32 4.26 2o6gH1 LYS 105 HB2 -0.20 0.01 0.06 -0.04 1.87 1.69 2o6gH1 LYS 105 HB3 -0.56 0.06 0.08 -0.04 1.79 1.33 2o6gH1 LYS 105 HG2 -0.63 -0.09 0.03 -0.04 1.46 0.73 2o6gH1 LYS 105 HG3 -0.87 -0.01 -0.28 -0.04 1.46 0.26 2o6gH1 LYS 105 HD2 -3.36 0.03 -0.07 -0.04 1.69 -1.76 2o6gH1 LYS 105 HD3 -1.04 0.02 -0.04 -0.04 1.68 0.57 2o6gH1 LYS 105 HE2 -0.67 -0.07 -0.03 -0.04 2.99 2.18 2o6gH1 LYS 105 HE3 -1.39 0.02 -0.06 -0.04 2.99 1.52 2o6gH1 ILE 106 H -0.26 0.58 0.38 -0.55 8.25 8.40 2o6gH1 ILE 106 HA 0.01 0.34 1.27 -0.75 4.18 5.05 2o6gH1 ILE 106 HB -0.11 -0.17 0.23 -0.04 1.89 1.80 2o6gH1 ILE 106 HG12 0.13 0.10 -0.08 -0.04 1.49 1.60 2o6gH1 ILE 106 HG13 0.08 -0.10 -0.30 -0.04 1.21 0.84 2o6gH1 ILE 106 HG23 -0.05 0.03 -0.11 -0.04 0.93 0.76 2o6gH1 ILE 106 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.84 2o6gH1 TYR 107 H -0.31 0.43 0.28 -0.55 8.29 8.14 2o6gH1 TYR 107 HA -0.33 0.10 0.99 -0.75 4.56 4.56 2o6gH1 TYR 107 HB2 -1.88 -0.02 0.01 -0.04 3.06 1.13 2o6gH1 TYR 107 HB3 -0.62 0.03 0.02 -0.04 2.98 2.36 2o6gH1 TYR 107 HD2 -0.16 0.03 -0.22 -0.04 7.15 6.76 2o6gH1 TYR 107 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 2o6gH1 GLU 108 H -0.19 0.39 0.32 -0.55 8.60 8.57 2o6gH1 GLU 108 HA -0.01 0.18 0.84 -0.75 4.29 4.54 2o6gH1 GLU 108 HB2 -0.06 0.01 -0.22 -0.04 2.09 1.77 2o6gH1 GLU 108 HB3 -0.07 0.04 -0.04 -0.04 1.99 1.88 2o6gH1 GLU 108 HG2 0.06 0.05 -0.23 -0.04 2.34 2.18 2o6gH1 GLU 108 HG3 0.08 0.04 0.07 -0.04 2.34 2.50 2o6gH1 PHE 109 H 0.30 0.54 0.29 -0.55 8.34 8.92 2o6gH1 PHE 109 HA 0.09 0.29 1.11 -0.75 4.62 5.35 2o6gH1 PHE 109 HB2 0.14 -0.04 0.26 -0.04 3.15 3.47 2o6gH1 PHE 109 HB3 0.10 0.04 0.02 -0.04 3.06 3.17 2o6gH1 PHE 109 HD2 0.25 0.11 -0.06 -0.04 7.28 7.53 2o6gH1 PHE 109 HE2 0.34 -0.04 -0.13 -0.04 7.38 7.51 2o6gH1 PHE 109 HZ 0.19 -0.04 -0.09 -0.04 7.32 7.35 2o6gH1 VAL 110 H 0.10 0.21 -0.09 -0.55 8.24 7.91 2o6gH1 VAL 110 HA 0.07 -0.01 0.51 -0.75 4.13 3.95 2o6gH1 VAL 110 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 2o6gH1 VAL 110 HG13 0.03 -0.05 -0.14 -0.04 0.97 0.77 2o6gH1 VAL 110 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.78 2o6gH1 ASN 111 H 0.06 0.04 0.10 -0.55 8.53 8.18 2o6gH1 ASN 111 HA 0.07 0.16 0.24 -0.75 4.76 4.48 2o6gH1 ASN 111 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 2o6gH1 ASN 111 HB3 0.03 0.02 0.07 -0.04 2.79 2.86 2o6gH1 ASN 111 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2o6gH1 ASN 111 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74