============================================================================= 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 9 1.040 -2.189 14.241 129.884 -99.200 -91.000 TRP6 9 1.020 -1.500 15.525 131.749 -99.200 -91.000 TRP 24 1.040 -13.104 21.505 134.097 -99.200 -91.000 TRP6 24 1.020 -11.908 21.943 132.101 -99.200 -91.000 PHE 32 1.000 -7.206 25.266 134.162 -99.200 -91.000 TRP 36 1.040 1.759 26.811 140.543 -99.200 -91.000 TRP6 36 1.020 1.389 26.351 138.253 -99.200 -91.000 HIS 38 0.900 7.452 28.263 148.081 -99.200 -91.000 PHE 49 1.000 5.290 20.395 144.488 -99.200 -91.000 PHE 52 1.000 2.707 21.805 139.360 -99.200 -91.000 TRP 55 1.040 3.885 18.119 130.935 -99.200 -91.000 TRP6 55 1.020 2.685 17.538 128.982 -99.200 -91.000 TYR 62 0.840 8.700 10.117 137.771 -99.200 -91.000 TRP 74 1.040 8.852 15.927 137.513 -99.200 -91.000 TRP6 74 1.020 8.085 14.475 139.210 -99.200 -91.000 PHE 78 1.000 1.132 21.687 133.881 -99.200 -91.000 HIS 99 0.900 -5.408 26.497 156.747 -99.200 -91.000 HIS 102 0.900 -6.860 28.123 144.435 -99.200 -91.000 TYR 105 0.840 -2.545 28.683 134.140 -99.200 -91.000 PHE 107 1.000 -10.149 25.481 127.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o6gE1 THR 3 HA -0.01 -0.04 0.20 -0.75 4.39 3.79 2o6gE1 THR 3 HB -0.03 0.07 -0.07 -0.04 4.32 4.25 2o6gE1 THR 3 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 2o6gE1 PRO 4 HA -0.01 -0.01 0.47 -0.51 4.44 4.38 2o6gE1 PRO 4 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 2o6gE1 PRO 4 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 2o6gE1 PRO 4 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 2o6gE1 PRO 4 HG3 0.01 -0.01 0.05 -0.04 2.03 2.05 2o6gE1 PRO 4 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 2o6gE1 PRO 4 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 2o6gE1 LYS 5 H -0.02 0.05 0.16 -0.55 8.42 8.06 2o6gE1 LYS 5 HA -0.07 0.23 0.57 -0.75 4.32 4.30 2o6gE1 LYS 5 HB2 -0.06 0.03 0.12 -0.04 1.87 1.93 2o6gE1 LYS 5 HB3 -0.02 -0.11 0.13 -0.04 1.79 1.75 2o6gE1 LYS 5 HG2 -0.07 0.12 -0.16 -0.04 1.46 1.30 2o6gE1 LYS 5 HG3 -0.16 0.08 0.06 -0.04 1.46 1.40 2o6gE1 LYS 5 HD2 -0.07 0.00 0.03 -0.04 1.69 1.61 2o6gE1 LYS 5 HD3 -0.03 -0.08 -0.00 -0.04 1.68 1.52 2o6gE1 LYS 5 HE2 -0.20 0.08 0.06 -0.04 2.99 2.89 2o6gE1 LYS 5 HE3 -0.08 -0.05 0.03 -0.04 2.99 2.84 2o6gE1 PRO 6 HA 0.09 -0.00 0.47 -0.51 4.44 4.49 2o6gE1 PRO 6 HB2 -0.04 -0.03 -0.06 -0.04 2.28 2.11 2o6gE1 PRO 6 HB3 0.23 -0.03 0.05 -0.04 2.02 2.23 2o6gE1 PRO 6 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 2o6gE1 PRO 6 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 2o6gE1 PRO 6 HD2 -0.20 0.12 0.18 -0.04 3.68 3.73 2o6gE1 PRO 6 HD3 -0.07 0.34 0.34 -0.04 3.65 4.21 2o6gE1 ARG 7 H 0.15 0.10 0.19 -0.55 8.46 8.34 2o6gE1 ARG 7 HA 0.15 0.15 0.69 -0.75 4.34 4.58 2o6gE1 ARG 7 HB2 0.11 0.00 0.17 -0.04 1.90 2.14 2o6gE1 ARG 7 HB3 0.09 -0.10 0.03 -0.04 1.80 1.78 2o6gE1 ARG 7 HG2 0.06 0.00 0.04 -0.04 1.67 1.73 2o6gE1 ARG 7 HG3 0.06 -0.01 0.07 -0.04 1.67 1.75 2o6gE1 ARG 7 HD2 0.08 0.11 -0.26 -0.04 3.22 3.10 2o6gE1 ARG 7 HD3 0.06 0.03 -0.02 -0.04 3.22 3.26 2o6gE1 ILE 8 H 0.08 0.18 0.12 -0.55 8.25 8.08 2o6gE1 ILE 8 HA 0.05 0.11 0.24 -0.75 4.18 3.82 2o6gE1 ILE 8 HB -0.75 0.07 0.09 -0.04 1.89 1.26 2o6gE1 ILE 8 HG12 -0.60 -0.03 -0.13 -0.04 1.49 0.69 2o6gE1 ILE 8 HG13 -1.83 0.01 0.00 -0.04 1.21 -0.65 2o6gE1 ILE 8 HG23 -0.30 0.01 -0.06 -0.04 0.93 0.54 2o6gE1 ILE 8 HD13 -1.58 0.01 -0.05 -0.04 0.88 -0.78 2o6gE1 LEU 9 H -0.03 0.11 -0.06 -0.55 8.37 7.84 2o6gE1 LEU 9 HA -0.06 0.10 0.44 -0.75 4.35 4.07 2o6gE1 LEU 9 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 2o6gE1 LEU 9 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.62 2o6gE1 LEU 9 HG -0.11 -0.06 0.02 -0.04 1.64 1.45 2o6gE1 LEU 9 HD13 -0.10 0.02 -0.02 -0.04 0.93 0.80 2o6gE1 LEU 9 HD23 -0.19 0.02 -0.05 -0.04 0.89 0.63 2o6gE1 PRO 10 HA 0.15 0.10 0.48 -0.51 4.44 4.66 2o6gE1 PRO 10 HB2 0.16 0.06 0.04 -0.04 2.28 2.50 2o6gE1 PRO 10 HB3 0.12 0.06 0.06 -0.04 2.02 2.22 2o6gE1 PRO 10 HG2 0.10 0.05 0.04 -0.04 2.03 2.18 2o6gE1 PRO 10 HG3 0.11 0.07 0.01 -0.04 2.03 2.17 2o6gE1 PRO 10 HD2 0.12 0.14 -0.22 -0.04 3.68 3.68 2o6gE1 PRO 10 HD3 0.07 0.04 0.05 -0.04 3.65 3.76 2o6gE1 TRP 11 H 0.34 0.45 -0.23 -0.55 7.97 7.98 2o6gE1 TRP 11 HA 0.07 0.04 0.40 -0.75 4.62 4.37 2o6gE1 TRP 11 HB2 0.16 0.02 0.02 -0.04 3.23 3.39 2o6gE1 TRP 11 HB3 0.16 0.07 0.05 -0.04 3.23 3.47 2o6gE1 TRP 11 HD1 0.09 0.01 -0.01 -0.04 7.22 7.27 2o6gE1 TRP 11 HE1 0.05 0.03 -0.04 -0.04 10.20 10.20 2o6gE1 TRP 11 HE3 0.06 0.10 -0.16 -0.04 7.59 7.56 2o6gE1 TRP 11 HZ2 0.07 0.03 -0.20 -0.04 7.44 7.30 2o6gE1 TRP 11 HZ3 0.25 -0.02 -0.08 -0.04 7.13 7.24 2o6gE1 TRP 11 HH2 0.11 -0.04 -0.13 -0.04 7.19 7.09 2o6gE1 LEU 12 H 0.24 0.60 -0.16 -0.55 8.37 8.51 2o6gE1 LEU 12 HA -0.39 -0.01 0.38 -0.75 4.35 3.58 2o6gE1 LEU 12 HB2 0.07 0.27 0.16 -0.04 1.64 2.10 2o6gE1 LEU 12 HB3 -0.12 0.05 0.04 -0.04 1.64 1.57 2o6gE1 LEU 12 HG 0.22 -0.03 -0.03 -0.04 1.64 1.77 2o6gE1 LEU 12 HD13 -0.25 -0.00 -0.09 -0.04 0.93 0.55 2o6gE1 LEU 12 HD23 -0.40 -0.02 -0.03 -0.04 0.89 0.40 2o6gE1 VAL 13 H 0.01 0.53 -0.17 -0.55 8.24 8.07 2o6gE1 VAL 13 HA -0.08 0.02 0.37 -0.75 4.13 3.69 2o6gE1 VAL 13 HB 0.19 0.10 0.16 -0.04 2.12 2.54 2o6gE1 VAL 13 HG13 0.54 -0.01 -0.07 -0.04 0.97 1.39 2o6gE1 VAL 13 HG23 0.49 0.07 0.07 -0.04 0.95 1.53 2o6gE1 SER 14 H -0.07 0.45 -0.31 -0.55 8.46 7.98 2o6gE1 SER 14 HA -0.00 0.02 0.44 -0.75 4.49 4.19 2o6gE1 SER 14 HB2 -0.02 0.06 0.13 -0.04 3.95 4.07 2o6gE1 SER 14 HB3 -0.24 0.16 0.16 -0.04 3.93 3.97 2o6gE1 GLN 15 H -0.51 0.48 -0.16 -0.55 8.47 7.73 2o6gE1 GLN 15 HA -0.33 -0.01 0.40 -0.75 4.36 3.66 2o6gE1 GLN 15 HB2 -0.59 0.15 0.11 -0.04 2.15 1.78 2o6gE1 GLN 15 HB3 -0.47 -0.13 0.04 -0.04 2.02 1.42 2o6gE1 GLN 15 HG2 -1.51 0.44 0.13 -0.04 2.40 1.42 2o6gE1 GLN 15 HG3 -1.61 -0.08 -0.02 -0.04 2.39 0.64 2o6gE1 GLN 15 HE21 -0.37 -0.02 -0.04 -0.04 6.97 6.50 2o6gE1 GLN 15 HE22 -1.07 0.19 0.03 -0.04 7.69 6.80 2o6gE1 LEU 16 H -0.41 0.49 -0.25 -0.55 8.37 7.65 2o6gE1 LEU 16 HA -0.47 -0.04 0.34 -0.75 4.35 3.42 2o6gE1 LEU 16 HB2 -0.89 0.16 0.17 -0.04 1.64 1.04 2o6gE1 LEU 16 HB3 -2.15 -0.10 0.00 -0.04 1.64 -0.65 2o6gE1 LEU 16 HG -0.82 0.16 -0.00 -0.04 1.64 0.93 2o6gE1 LEU 16 HD13 -1.79 -0.03 -0.09 -0.04 0.93 -1.02 2o6gE1 LEU 16 HD23 -0.78 -0.04 -0.10 -0.04 0.89 -0.07 2o6gE1 ASP 17 H 0.07 0.51 -0.09 -0.55 8.40 8.34 2o6gE1 ASP 17 HA 0.36 0.04 0.56 -0.75 4.63 4.83 2o6gE1 ASP 17 HB2 0.11 0.05 0.17 -0.04 2.71 2.99 2o6gE1 ASP 17 HB3 0.12 -0.04 0.03 -0.04 2.70 2.76 2o6gE1 LEU 18 H -0.04 0.57 -0.04 -0.55 8.37 8.31 2o6gE1 LEU 18 HA -0.01 0.03 0.43 -0.75 4.35 4.05 2o6gE1 LEU 18 HB2 -0.10 0.10 0.17 -0.04 1.64 1.77 2o6gE1 LEU 18 HB3 -0.06 -0.08 -0.07 -0.04 1.64 1.39 2o6gE1 LEU 18 HG -0.05 -0.05 -0.00 -0.04 1.64 1.50 2o6gE1 LEU 18 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2o6gE1 LEU 18 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 2o6gE1 GLY 19 H -0.09 0.48 -0.23 -0.55 8.43 8.03 2o6gE1 GLY 19 HA2 -0.10 -0.06 0.35 -0.51 4.01 3.70 2o6gE1 GLY 19 HA3 -0.03 0.06 0.36 -0.51 4.01 3.90 2o6gE1 GLN 20 H -0.11 0.12 0.00 -0.55 8.47 7.94 2o6gE1 GLN 20 HA -0.04 0.18 0.53 -0.75 4.36 4.26 2o6gE1 GLN 20 HB2 -0.06 0.03 -0.01 -0.04 2.15 2.07 2o6gE1 GLN 20 HB3 -0.10 -0.05 0.05 -0.04 2.02 1.88 2o6gE1 GLN 20 HG2 -0.04 -0.02 -0.04 -0.04 2.40 2.26 2o6gE1 GLN 20 HG3 -0.04 -0.03 -0.18 -0.04 2.39 2.10 2o6gE1 GLN 20 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2o6gE1 GLN 20 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 2o6gE1 LEU 21 H -0.11 0.04 -0.05 -0.55 8.37 7.70 2o6gE1 LEU 21 HA -0.06 0.17 0.81 -0.75 4.35 4.52 2o6gE1 LEU 21 HB2 -0.12 -0.03 -0.04 -0.04 1.64 1.41 2o6gE1 LEU 21 HB3 -0.14 0.01 -0.10 -0.04 1.64 1.37 2o6gE1 LEU 21 HG -0.07 0.03 0.06 -0.04 1.64 1.61 2o6gE1 LEU 21 HD13 -0.16 -0.04 -0.14 -0.04 0.93 0.55 2o6gE1 LEU 21 HD23 -0.09 -0.04 -0.00 -0.04 0.89 0.72 2o6gE1 GLU 22 H -0.04 0.13 0.13 -0.55 8.60 8.26 2o6gE1 GLU 22 HA -0.03 0.06 0.50 -0.75 4.29 4.06 2o6gE1 GLU 22 HB2 -0.02 0.00 0.18 -0.04 2.09 2.21 2o6gE1 GLU 22 HB3 -0.01 0.04 0.01 -0.04 1.99 1.98 2o6gE1 GLU 22 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 2o6gE1 GLU 22 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.35 2o6gE1 GLY 23 H -0.03 0.13 0.20 -0.55 8.43 8.19 2o6gE1 GLY 23 HA2 -0.03 0.02 0.29 -0.51 4.01 3.79 2o6gE1 GLY 23 HA3 -0.03 0.10 0.44 -0.51 4.01 4.00 2o6gE1 VAL 24 H -0.07 0.04 0.03 -0.55 8.24 7.69 2o6gE1 VAL 24 HA -0.10 0.43 0.96 -0.75 4.13 4.66 2o6gE1 VAL 24 HB -0.27 -0.03 -0.05 -0.04 2.12 1.72 2o6gE1 VAL 24 HG13 -0.16 -0.03 -0.31 -0.04 0.97 0.43 2o6gE1 VAL 24 HG23 -0.15 0.07 0.06 -0.04 0.95 0.89 2o6gE1 ALA 25 H -0.07 -0.04 0.17 -0.55 8.40 7.90 2o6gE1 ALA 25 HA -0.17 0.11 0.47 -0.75 4.34 3.99 2o6gE1 ALA 25 HB3 0.08 0.01 0.14 -0.04 1.41 1.60 2o6gE1 TRP 26 H -0.07 0.08 0.20 -0.55 7.97 7.64 2o6gE1 TRP 26 HA 0.23 -0.13 0.66 -0.75 4.62 4.62 2o6gE1 TRP 26 HB2 0.09 0.11 0.03 -0.04 3.23 3.41 2o6gE1 TRP 26 HB3 0.20 0.20 0.25 -0.04 3.23 3.85 2o6gE1 TRP 26 HD1 0.03 -0.04 0.10 -0.04 7.22 7.27 2o6gE1 TRP 26 HE1 0.00 0.06 -0.27 -0.04 10.20 9.95 2o6gE1 TRP 26 HE3 0.42 -0.05 -0.16 -0.04 7.59 7.75 2o6gE1 TRP 26 HZ2 0.01 0.06 0.03 -0.04 7.44 7.51 2o6gE1 TRP 26 HZ3 0.59 0.01 -0.01 -0.04 7.13 7.68 2o6gE1 TRP 26 HH2 0.19 -0.06 0.05 -0.04 7.19 7.32 2o6gE1 VAL 27 H 0.30 0.25 0.12 -0.55 8.24 8.36 2o6gE1 VAL 27 HA 0.13 0.21 0.70 -0.75 4.13 4.42 2o6gE1 VAL 27 HB 0.08 -0.01 -0.04 -0.04 2.12 2.11 2o6gE1 VAL 27 HG13 0.11 0.00 -0.15 -0.04 0.97 0.90 2o6gE1 VAL 27 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.92 2o6gE1 ASN 28 H 0.16 0.09 0.14 -0.55 8.53 8.37 2o6gE1 ASN 28 HA 0.04 0.14 0.61 -0.75 4.76 4.80 2o6gE1 ASN 28 HB2 0.05 0.08 0.09 -0.04 2.88 3.06 2o6gE1 ASN 28 HB3 0.05 -0.20 0.12 -0.04 2.79 2.71 2o6gE1 ASN 28 HD21 -0.00 0.05 0.02 -0.04 7.03 7.05 2o6gE1 ASN 28 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 2o6gE1 LYS 29 H -0.01 0.18 0.17 -0.55 8.42 8.20 2o6gE1 LYS 29 HA -0.07 0.20 0.41 -0.75 4.32 4.11 2o6gE1 LYS 29 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.82 2o6gE1 LYS 29 HB3 -0.06 0.06 0.06 -0.04 1.79 1.80 2o6gE1 LYS 29 HG2 -0.00 -0.03 0.11 -0.04 1.46 1.49 2o6gE1 LYS 29 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2o6gE1 LYS 29 HD2 0.02 0.04 -0.15 -0.04 1.69 1.56 2o6gE1 LYS 29 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 2o6gE1 LYS 29 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 2o6gE1 LYS 29 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 2o6gE1 SER 30 H -0.08 0.02 -0.12 -0.55 8.46 7.74 2o6gE1 SER 30 HA -0.17 0.14 0.39 -0.75 4.49 4.10 2o6gE1 SER 30 HB2 -0.11 0.08 0.08 -0.04 3.95 3.96 2o6gE1 SER 30 HB3 -0.08 0.00 0.08 -0.04 3.93 3.89 2o6gE1 ARG 31 H -0.19 0.15 -1.01 -0.55 8.46 6.86 2o6gE1 ARG 31 HA -0.20 0.15 0.28 -0.75 4.34 3.82 2o6gE1 ARG 31 HB2 -0.88 0.19 0.01 -0.04 1.90 1.18 2o6gE1 ARG 31 HB3 -2.43 -0.06 0.17 -0.04 1.80 -0.56 2o6gE1 ARG 31 HG2 -1.74 -0.01 -0.01 -0.04 1.67 -0.12 2o6gE1 ARG 31 HG3 -0.71 0.29 -0.25 -0.04 1.67 0.97 2o6gE1 ARG 31 HD2 -1.96 -0.05 -0.01 -0.04 3.22 1.16 2o6gE1 ARG 31 HD3 -0.67 0.01 -0.01 -0.04 3.22 2.50 2o6gE1 THR 32 H -0.00 -0.02 -0.20 -0.55 8.28 7.51 2o6gE1 THR 32 HA 0.18 0.24 0.66 -0.75 4.39 4.71 2o6gE1 THR 32 HB -0.01 0.09 -0.04 -0.04 4.32 4.31 2o6gE1 THR 32 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 2o6gE1 ARG 33 H 0.26 0.15 -0.19 -0.55 8.46 8.12 2o6gE1 ARG 33 HA -0.02 0.44 0.75 -0.75 4.34 4.76 2o6gE1 ARG 33 HB2 0.10 -0.22 0.05 -0.04 1.90 1.79 2o6gE1 ARG 33 HB3 0.03 0.07 0.08 -0.04 1.80 1.94 2o6gE1 ARG 33 HG2 0.00 0.14 0.07 -0.04 1.67 1.83 2o6gE1 ARG 33 HG3 0.05 -0.08 -0.60 -0.04 1.67 1.00 2o6gE1 ARG 33 HD2 0.04 -0.09 -0.06 -0.04 3.22 3.07 2o6gE1 ARG 33 HD3 0.02 0.03 -0.03 -0.04 3.22 3.19 2o6gE1 PHE 34 H -0.32 0.34 0.29 -0.55 8.34 8.10 2o6gE1 PHE 34 HA 0.19 -0.05 0.81 -0.75 4.62 4.82 2o6gE1 PHE 34 HB2 -0.15 0.30 0.06 -0.04 3.15 3.32 2o6gE1 PHE 34 HB3 0.10 -0.00 -0.10 -0.04 3.06 3.01 2o6gE1 PHE 34 HD2 0.21 0.09 -0.42 -0.04 7.28 7.12 2o6gE1 PHE 34 HE2 0.17 0.01 -0.17 -0.04 7.38 7.36 2o6gE1 PHE 34 HZ -0.17 0.01 -0.12 -0.04 7.32 7.01 2o6gE1 ARG 35 H 0.23 0.47 0.05 -0.55 8.46 8.65 2o6gE1 ARG 35 HA 0.32 0.29 1.08 -0.75 4.34 5.28 2o6gE1 ARG 35 HB2 0.07 0.12 -0.08 -0.04 1.90 1.97 2o6gE1 ARG 35 HB3 0.07 0.03 -0.04 -0.04 1.80 1.82 2o6gE1 ARG 35 HG2 0.27 -0.04 -0.13 -0.04 1.67 1.73 2o6gE1 ARG 35 HG3 0.12 -0.10 -0.25 -0.04 1.67 1.40 2o6gE1 ARG 35 HD2 -0.07 0.05 -0.12 -0.04 3.22 3.03 2o6gE1 ARG 35 HD3 -0.47 0.03 -0.12 -0.04 3.22 2.63 2o6gE1 ILE 36 H 0.34 -0.01 0.38 -0.55 8.25 8.41 2o6gE1 ILE 36 HA 0.07 0.29 1.03 -0.75 4.18 4.82 2o6gE1 ILE 36 HB 0.66 -0.10 0.10 -0.04 1.89 2.51 2o6gE1 ILE 36 HG12 0.27 0.11 -0.24 -0.04 1.49 1.59 2o6gE1 ILE 36 HG13 0.63 0.09 -0.27 -0.04 1.21 1.63 2o6gE1 ILE 36 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.83 2o6gE1 ILE 36 HD13 0.92 -0.02 -0.13 -0.04 0.88 1.61 2o6gE1 PRO 37 HA 0.04 0.26 0.37 -0.51 4.44 4.60 2o6gE1 PRO 37 HB2 -0.28 -0.20 0.05 -0.04 2.28 1.81 2o6gE1 PRO 37 HB3 -0.09 0.05 0.21 -0.04 2.02 2.14 2o6gE1 PRO 37 HG2 -0.14 -0.11 -0.01 -0.04 2.03 1.72 2o6gE1 PRO 37 HG3 -0.06 0.31 0.06 -0.04 2.03 2.30 2o6gE1 PRO 37 HD2 -0.22 -0.09 0.13 -0.04 3.68 3.45 2o6gE1 PRO 37 HD3 -0.06 0.42 0.11 -0.04 3.65 4.08 2o6gE1 TRP 38 H 0.35 0.92 -0.19 -0.55 7.97 8.51 2o6gE1 TRP 38 HA 0.12 -0.05 0.37 -0.75 4.62 4.31 2o6gE1 TRP 38 HB2 0.13 -0.02 -0.06 -0.04 3.23 3.25 2o6gE1 TRP 38 HB3 0.06 0.07 0.02 -0.04 3.23 3.34 2o6gE1 TRP 38 HD1 0.02 0.16 -0.12 -0.04 7.22 7.24 2o6gE1 TRP 38 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 2o6gE1 TRP 38 HE3 0.32 -0.02 -0.11 -0.04 7.59 7.74 2o6gE1 TRP 38 HZ2 0.08 0.01 -0.04 -0.04 7.44 7.45 2o6gE1 TRP 38 HZ3 0.58 0.00 -0.12 -0.04 7.13 7.56 2o6gE1 TRP 38 HH2 0.42 0.02 -0.13 -0.04 7.19 7.47 2o6gE1 LYS 39 H -0.12 0.12 0.17 -0.55 8.42 8.04 2o6gE1 LYS 39 HA 0.14 0.27 0.92 -0.75 4.32 4.90 2o6gE1 LYS 39 HB2 0.02 0.14 0.01 -0.04 1.87 1.99 2o6gE1 LYS 39 HB3 -0.01 -0.08 0.23 -0.04 1.79 1.90 2o6gE1 LYS 39 HG2 0.12 -0.19 0.15 -0.04 1.46 1.50 2o6gE1 LYS 39 HG3 0.10 0.17 0.11 -0.04 1.46 1.81 2o6gE1 LYS 39 HD2 0.06 0.04 0.04 -0.04 1.69 1.79 2o6gE1 LYS 39 HD3 0.06 0.09 0.04 -0.04 1.68 1.83 2o6gE1 LYS 39 HE2 0.11 -0.02 0.06 -0.04 2.99 3.09 2o6gE1 LYS 39 HE3 0.11 -0.09 0.01 -0.04 2.99 2.99 2o6gE1 HIS 40 H 0.16 0.23 0.20 -0.55 8.41 8.46 2o6gE1 HIS 40 HA 0.11 0.17 0.74 -0.75 4.63 4.90 2o6gE1 HIS 40 HB2 0.08 0.15 -0.19 -0.04 3.26 3.26 2o6gE1 HIS 40 HB3 0.08 -0.07 -0.04 -0.04 3.20 3.12 2o6gE1 HIS 40 HD2 0.06 0.09 -0.03 -0.04 6.97 7.05 2o6gE1 HIS 40 HE1 0.05 0.05 0.05 -0.04 7.75 7.86 2o6gE1 GLY 41 H 0.34 0.14 0.15 -0.55 8.43 8.51 2o6gE1 GLY 41 HA2 0.33 0.20 0.75 -0.51 4.01 4.79 2o6gE1 GLY 41 HA3 0.23 0.05 0.27 -0.51 4.01 4.05 2o6gE1 LEU 42 H 0.59 0.04 0.06 -0.55 8.37 8.50 2o6gE1 LEU 42 HA 0.06 0.21 0.63 -0.75 4.35 4.50 2o6gE1 LEU 42 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.62 2o6gE1 LEU 42 HB3 0.00 0.06 0.19 -0.04 1.64 1.85 2o6gE1 LEU 42 HG 0.20 -0.09 0.01 -0.04 1.64 1.72 2o6gE1 LEU 42 HD13 0.10 0.01 0.02 -0.04 0.93 1.02 2o6gE1 LEU 42 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 2o6gE1 ARG 43 H 0.09 -0.02 -0.78 -0.55 8.46 7.20 2o6gE1 ARG 43 HA -0.05 0.17 0.52 -0.75 4.34 4.23 2o6gE1 ARG 43 HB2 0.08 0.07 -0.04 -0.04 1.90 1.97 2o6gE1 ARG 43 HB3 0.02 -0.33 0.17 -0.04 1.80 1.62 2o6gE1 ARG 43 HG2 -0.07 0.06 -0.04 -0.04 1.67 1.58 2o6gE1 ARG 43 HG3 -0.14 -0.07 -0.12 -0.04 1.67 1.29 2o6gE1 ARG 43 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 2o6gE1 ARG 43 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 2o6gE1 GLN 44 H 0.03 0.03 0.03 -0.55 8.47 8.01 2o6gE1 GLN 44 HA 0.01 0.33 1.03 -0.75 4.36 4.97 2o6gE1 GLN 44 HB2 0.00 -0.14 0.19 -0.04 2.15 2.16 2o6gE1 GLN 44 HB3 0.00 0.05 0.04 -0.04 2.02 2.08 2o6gE1 GLN 44 HG2 -0.01 -0.08 -0.25 -0.04 2.40 2.02 2o6gE1 GLN 44 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 2o6gE1 GLN 44 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2o6gE1 GLN 44 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2o6gE1 ASP 45 H 0.02 0.12 0.10 -0.55 8.40 8.10 2o6gE1 ASP 45 HA 0.03 0.20 0.52 -0.75 4.63 4.62 2o6gE1 ASP 45 HB2 0.03 0.01 0.19 -0.04 2.71 2.90 2o6gE1 ASP 45 HB3 0.02 0.02 0.11 -0.04 2.70 2.80 2o6gE1 ALA 46 H 0.07 0.29 -0.66 -0.55 8.40 7.56 2o6gE1 ALA 46 HA 0.21 0.00 0.59 -0.75 4.34 4.40 2o6gE1 ALA 46 HB3 0.28 0.03 0.08 -0.04 1.41 1.76 2o6gE1 GLN 47 H 0.21 -0.00 0.19 -0.55 8.47 8.32 2o6gE1 GLN 47 HA -0.04 0.30 0.79 -0.75 4.36 4.65 2o6gE1 GLN 47 HB2 0.07 -0.18 0.15 -0.04 2.15 2.15 2o6gE1 GLN 47 HB3 0.03 -0.03 0.20 -0.04 2.02 2.17 2o6gE1 GLN 47 HG2 0.01 0.11 -0.19 -0.04 2.40 2.29 2o6gE1 GLN 47 HG3 0.05 0.06 -0.75 -0.04 2.39 1.70 2o6gE1 GLN 47 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2o6gE1 GLN 47 HE22 0.04 0.27 0.01 -0.04 7.69 7.97 2o6gE1 GLN 48 H 0.05 0.26 0.14 -0.55 8.47 8.38 2o6gE1 GLN 48 HA 0.17 0.16 0.58 -0.75 4.36 4.51 2o6gE1 GLN 48 HB2 0.17 0.05 0.09 -0.04 2.15 2.41 2o6gE1 GLN 48 HB3 0.10 0.04 0.05 -0.04 2.02 2.16 2o6gE1 GLN 48 HG2 0.06 -0.04 0.03 -0.04 2.40 2.42 2o6gE1 GLN 48 HG3 0.08 0.03 -0.27 -0.04 2.39 2.18 2o6gE1 GLN 48 HE21 0.08 0.05 -0.01 -0.04 6.97 7.04 2o6gE1 GLN 48 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.65 2o6gE1 GLU 49 H 0.12 -0.00 -0.23 -0.55 8.60 7.94 2o6gE1 GLU 49 HA 0.05 0.21 0.71 -0.75 4.29 4.50 2o6gE1 GLU 49 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 2o6gE1 GLU 49 HB3 0.07 -0.00 0.08 -0.04 1.99 2.10 2o6gE1 GLU 49 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 2o6gE1 GLU 49 HG3 0.02 0.01 0.09 -0.04 2.34 2.43 2o6gE1 ASP 50 H 0.22 -0.02 -0.12 -0.55 8.40 7.93 2o6gE1 ASP 50 HA -0.00 0.27 0.72 -0.75 4.63 4.87 2o6gE1 ASP 50 HB2 0.32 -0.08 0.12 -0.04 2.71 3.03 2o6gE1 ASP 50 HB3 -0.01 0.11 0.19 -0.04 2.70 2.96 2o6gE1 PHE 51 H 0.32 0.04 -0.60 -0.55 8.34 7.56 2o6gE1 PHE 51 HA -0.06 0.21 0.69 -0.75 4.62 4.70 2o6gE1 PHE 51 HB2 0.19 0.05 0.06 -0.04 3.15 3.42 2o6gE1 PHE 51 HB3 0.41 -0.08 0.11 -0.04 3.06 3.46 2o6gE1 PHE 51 HD2 0.12 -0.07 -0.12 -0.04 7.28 7.16 2o6gE1 PHE 51 HE2 0.00 -0.05 -0.13 -0.04 7.38 7.17 2o6gE1 PHE 51 HZ 0.04 -0.01 -0.37 -0.04 7.32 6.94 2o6gE1 GLY 52 H -0.09 0.32 -0.39 -0.55 8.43 7.72 2o6gE1 GLY 52 HA2 0.01 0.19 0.37 -0.51 4.01 4.07 2o6gE1 GLY 52 HA3 -0.07 0.15 0.28 -0.51 4.01 3.85 2o6gE1 ILE 53 H -0.47 0.00 -0.15 -0.55 8.25 7.09 2o6gE1 ILE 53 HA -0.12 0.12 0.40 -0.75 4.18 3.83 2o6gE1 ILE 53 HB -0.95 0.01 -0.10 -0.04 1.89 0.82 2o6gE1 ILE 53 HG12 -0.37 0.11 -0.00 -0.04 1.49 1.18 2o6gE1 ILE 53 HG13 -0.31 0.02 -0.02 -0.04 1.21 0.86 2o6gE1 ILE 53 HG23 -0.21 0.02 -0.04 -0.04 0.93 0.66 2o6gE1 ILE 53 HD13 -0.62 0.07 -0.03 -0.04 0.88 0.26 2o6gE1 PHE 54 H -0.80 0.08 -0.36 -0.55 8.34 6.70 2o6gE1 PHE 54 HA -0.24 0.09 0.26 -0.75 4.62 3.98 2o6gE1 PHE 54 HB2 0.16 0.12 -0.06 -0.04 3.15 3.33 2o6gE1 PHE 54 HB3 0.13 0.00 -0.30 -0.04 3.06 2.84 2o6gE1 PHE 54 HD2 -0.47 0.00 -0.06 -0.04 7.28 6.72 2o6gE1 PHE 54 HE2 -1.20 0.07 -0.08 -0.04 7.38 6.13 2o6gE1 PHE 54 HZ -2.17 0.02 -0.13 -0.04 7.32 4.99 2o6gE1 GLN 55 H 0.06 0.52 -0.27 -0.55 8.47 8.24 2o6gE1 GLN 55 HA -1.06 -0.01 0.43 -0.75 4.36 2.97 2o6gE1 GLN 55 HB2 0.13 0.03 0.07 -0.04 2.15 2.34 2o6gE1 GLN 55 HB3 -0.02 0.13 0.11 -0.04 2.02 2.20 2o6gE1 GLN 55 HG2 -0.20 -0.01 -0.16 -0.04 2.40 1.99 2o6gE1 GLN 55 HG3 -0.76 -0.07 -0.02 -0.04 2.39 1.50 2o6gE1 GLN 55 HE21 0.13 0.00 -0.03 -0.04 6.97 7.04 2o6gE1 GLN 55 HE22 0.12 -0.00 -0.07 -0.04 7.69 7.70 2o6gE1 ALA 56 H 0.01 0.54 -0.20 -0.55 8.40 8.20 2o6gE1 ALA 56 HA 0.08 0.02 0.39 -0.75 4.34 4.07 2o6gE1 ALA 56 HB3 0.38 0.03 0.10 -0.04 1.41 1.88 2o6gE1 TRP 57 H 0.26 0.57 -0.21 -0.55 7.97 8.05 2o6gE1 TRP 57 HA -0.92 0.05 0.40 -0.75 4.62 3.39 2o6gE1 TRP 57 HB2 0.17 0.01 0.06 -0.04 3.23 3.43 2o6gE1 TRP 57 HB3 0.08 0.11 0.10 -0.04 3.23 3.48 2o6gE1 TRP 57 HD1 0.13 0.00 -0.14 -0.04 7.22 7.17 2o6gE1 TRP 57 HE1 -0.06 0.01 -0.12 -0.04 10.20 9.99 2o6gE1 TRP 57 HE3 -1.71 0.01 -0.04 -0.04 7.59 5.80 2o6gE1 TRP 57 HZ2 -0.13 0.01 -0.02 -0.04 7.44 7.26 2o6gE1 TRP 57 HZ3 -0.56 0.02 -0.26 -0.04 7.13 6.29 2o6gE1 TRP 57 HH2 -0.17 0.04 -0.08 -0.04 7.19 6.95 2o6gE1 ALA 58 H -0.28 0.39 -0.26 -0.55 8.40 7.71 2o6gE1 ALA 58 HA -0.45 -0.00 0.38 -0.75 4.34 3.51 2o6gE1 ALA 58 HB3 -0.95 0.02 0.04 -0.04 1.41 0.47 2o6gE1 GLU 59 H -0.29 0.58 -0.14 -0.55 8.60 8.20 2o6gE1 GLU 59 HA -0.26 0.54 0.54 -0.75 4.29 4.36 2o6gE1 GLU 59 HB2 -0.10 0.07 0.14 -0.04 2.09 2.15 2o6gE1 GLU 59 HB3 -0.15 -0.04 0.04 -0.04 1.99 1.80 2o6gE1 GLU 59 HG2 -0.24 -0.09 -0.12 -0.04 2.34 1.86 2o6gE1 GLU 59 HG3 -0.08 0.18 -0.02 -0.04 2.34 2.38 2o6gE1 ALA 60 H -0.33 0.48 -0.23 -0.55 8.40 7.77 2o6gE1 ALA 60 HA -0.22 0.02 0.41 -0.75 4.34 3.80 2o6gE1 ALA 60 HB3 -0.65 -0.01 0.11 -0.04 1.41 0.83 2o6gE1 THR 61 H -0.76 0.45 -0.17 -0.55 8.28 7.25 2o6gE1 THR 61 HA -0.52 0.18 0.69 -0.75 4.39 3.99 2o6gE1 THR 61 HB -0.50 -0.03 0.18 -0.04 4.32 3.92 2o6gE1 THR 61 HG23 -1.85 0.05 0.01 -0.04 1.22 -0.60 2o6gE1 GLY 62 H -0.30 0.43 -0.56 -0.55 8.43 7.46 2o6gE1 GLY 62 HA2 -0.17 0.08 0.26 -0.51 4.01 3.67 2o6gE1 GLY 62 HA3 -0.15 0.06 0.37 -0.51 4.01 3.77 2o6gE1 ALA 63 H -0.23 0.05 -0.77 -0.55 8.40 6.90 2o6gE1 ALA 63 HA -0.03 0.02 0.34 -0.75 4.34 3.91 2o6gE1 ALA 63 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 2o6gE1 TYR 64 H -0.07 0.58 -0.29 -0.55 8.29 7.95 2o6gE1 TYR 64 HA 0.05 0.09 0.64 -0.75 4.56 4.59 2o6gE1 TYR 64 HB2 0.38 0.00 -0.20 -0.04 3.06 3.20 2o6gE1 TYR 64 HB3 -0.16 -0.07 -0.29 -0.04 2.98 2.42 2o6gE1 TYR 64 HD2 -0.15 -0.03 -0.20 -0.04 7.15 6.73 2o6gE1 TYR 64 HE2 0.05 0.28 -0.08 -0.04 6.85 7.05 2o6gE1 VAL 65 H -0.51 0.15 0.12 -0.55 8.24 7.45 2o6gE1 VAL 65 HA -0.54 0.28 0.79 -0.75 4.13 3.90 2o6gE1 VAL 65 HB -0.20 -0.14 0.06 -0.04 2.12 1.80 2o6gE1 VAL 65 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.69 2o6gE1 VAL 65 HG23 -0.17 0.07 -0.21 -0.04 0.95 0.59 2o6gE1 PRO 66 HA 0.04 0.11 0.42 -0.51 4.44 4.50 2o6gE1 PRO 66 HB2 0.03 0.04 0.20 -0.04 2.28 2.50 2o6gE1 PRO 66 HB3 0.10 -0.00 0.10 -0.04 2.02 2.17 2o6gE1 PRO 66 HG2 -0.09 0.06 -0.04 -0.04 2.03 1.91 2o6gE1 PRO 66 HG3 -0.06 0.04 0.04 -0.04 2.03 2.02 2o6gE1 PRO 66 HD2 -0.28 0.16 0.17 -0.04 3.68 3.69 2o6gE1 PRO 66 HD3 -0.38 0.12 0.08 -0.04 3.65 3.43 2o6gE1 GLY 67 H -0.16 0.41 -0.93 -0.55 8.43 7.20 2o6gE1 GLY 67 HA2 -0.01 0.17 0.71 -0.51 4.01 4.37 2o6gE1 GLY 67 HA3 -0.05 -0.00 0.22 -0.51 4.01 3.67 2o6gE1 ARG 68 H 0.00 0.32 0.07 -0.55 8.46 8.30 2o6gE1 ARG 68 HA 0.02 0.07 0.43 -0.75 4.34 4.10 2o6gE1 ARG 68 HB2 -0.02 0.19 -0.18 -0.04 1.90 1.85 2o6gE1 ARG 68 HB3 -0.01 -0.15 0.09 -0.04 1.80 1.69 2o6gE1 ARG 68 HG2 0.01 -0.00 0.06 -0.04 1.67 1.69 2o6gE1 ARG 68 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 2o6gE1 ARG 68 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 2o6gE1 ARG 68 HD3 0.02 -0.04 -0.09 -0.04 3.22 3.08 2o6gE1 ASP 69 H 0.04 0.09 0.19 -0.55 8.40 8.17 2o6gE1 ASP 69 HA 0.12 0.02 0.40 -0.75 4.63 4.42 2o6gE1 ASP 69 HB2 0.62 -0.18 0.15 -0.04 2.71 3.25 2o6gE1 ASP 69 HB3 0.34 0.06 0.02 -0.04 2.70 3.08 2o6gE1 LYS 70 H 0.08 0.10 0.16 -0.55 8.42 8.21 2o6gE1 LYS 70 HA 0.08 0.16 0.60 -0.75 4.32 4.40 2o6gE1 LYS 70 HB2 -0.03 0.02 0.05 -0.04 1.87 1.88 2o6gE1 LYS 70 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 2o6gE1 LYS 70 HG2 0.01 -0.05 0.16 -0.04 1.46 1.54 2o6gE1 LYS 70 HG3 -0.05 -0.02 0.13 -0.04 1.46 1.48 2o6gE1 LYS 70 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2o6gE1 LYS 70 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2o6gE1 LYS 70 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 2o6gE1 LYS 70 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2o6gE1 PRO 71 HA -0.55 -0.08 0.24 -0.51 4.44 3.54 2o6gE1 PRO 71 HB2 -0.19 -0.00 0.07 -0.04 2.28 2.11 2o6gE1 PRO 71 HB3 -0.18 -0.03 -0.03 -0.04 2.02 1.74 2o6gE1 PRO 71 HG2 0.13 0.02 0.04 -0.04 2.03 2.18 2o6gE1 PRO 71 HG3 -0.16 0.03 0.01 -0.04 2.03 1.87 2o6gE1 PRO 71 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2o6gE1 PRO 71 HD3 0.29 0.65 0.43 -0.04 3.65 4.98 2o6gE1 ASP 72 H -1.30 0.16 0.01 -0.55 8.40 6.72 2o6gE1 ASP 72 HA -0.57 0.20 0.91 -0.75 4.63 4.42 2o6gE1 ASP 72 HB2 -0.34 0.20 0.04 -0.04 2.71 2.57 2o6gE1 ASP 72 HB3 -0.55 -0.04 0.18 -0.04 2.70 2.25 2o6gE1 LEU 73 H -0.70 0.28 -0.03 -0.55 8.37 7.38 2o6gE1 LEU 73 HA -0.61 0.05 0.33 -0.75 4.35 3.37 2o6gE1 LEU 73 HB2 -0.55 0.07 0.04 -0.04 1.64 1.16 2o6gE1 LEU 73 HB3 -0.85 0.00 -0.08 -0.04 1.64 0.67 2o6gE1 LEU 73 HG -0.55 0.07 -0.16 -0.04 1.64 0.95 2o6gE1 LEU 73 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 2o6gE1 LEU 73 HD23 -0.51 -0.02 -0.16 -0.04 0.89 0.16 2o6gE1 PRO 74 HA -0.06 0.09 0.43 -0.51 4.44 4.39 2o6gE1 PRO 74 HB2 -0.13 0.03 -0.00 -0.04 2.28 2.14 2o6gE1 PRO 74 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 2o6gE1 PRO 74 HG2 -0.15 0.11 0.03 -0.04 2.03 1.97 2o6gE1 PRO 74 HG3 -0.15 0.06 0.00 -0.04 2.03 1.91 2o6gE1 PRO 74 HD2 -0.34 0.07 -0.02 -0.04 3.68 3.35 2o6gE1 PRO 74 HD3 -0.36 0.08 0.11 -0.04 3.65 3.44 2o6gE1 THR 75 H -0.25 0.18 -0.25 -0.55 8.28 7.40 2o6gE1 THR 75 HA -0.02 0.08 0.45 -0.75 4.39 4.15 2o6gE1 THR 75 HB -0.17 0.11 0.06 -0.04 4.32 4.27 2o6gE1 THR 75 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 2o6gE1 TRP 76 H -0.12 0.37 -0.22 -0.55 7.97 7.46 2o6gE1 TRP 76 HA 0.08 0.05 0.32 -0.75 4.62 4.31 2o6gE1 TRP 76 HB2 0.05 0.08 0.01 -0.04 3.23 3.33 2o6gE1 TRP 76 HB3 0.14 0.04 -0.18 -0.04 3.23 3.20 2o6gE1 TRP 76 HD1 0.01 -0.04 -0.11 -0.04 7.22 7.04 2o6gE1 TRP 76 HE1 -0.07 0.04 -0.13 -0.04 10.20 10.00 2o6gE1 TRP 76 HE3 0.02 0.01 -0.15 -0.04 7.59 7.43 2o6gE1 TRP 76 HZ2 -1.63 0.05 -0.14 -0.04 7.44 5.68 2o6gE1 TRP 76 HZ3 -0.13 0.01 -0.10 -0.04 7.13 6.87 2o6gE1 TRP 76 HH2 -0.72 0.06 -0.09 -0.04 7.19 6.40 2o6gE1 LYS 77 H 0.06 0.39 -0.31 -0.55 8.42 8.00 2o6gE1 LYS 77 HA -0.74 0.00 0.44 -0.75 4.32 3.27 2o6gE1 LYS 77 HB2 -0.23 0.07 0.08 -0.04 1.87 1.74 2o6gE1 LYS 77 HB3 -0.15 0.12 0.04 -0.04 1.79 1.75 2o6gE1 LYS 77 HG2 -0.37 0.01 -0.08 -0.04 1.46 0.97 2o6gE1 LYS 77 HG3 -1.84 -0.05 0.01 -0.04 1.46 -0.46 2o6gE1 LYS 77 HD2 -0.44 -0.01 -0.07 -0.04 1.69 1.12 2o6gE1 LYS 77 HD3 -0.14 -0.01 -0.06 -0.04 1.68 1.43 2o6gE1 LYS 77 HE2 0.08 0.01 -0.06 -0.04 2.99 2.99 2o6gE1 LYS 77 HE3 -1.43 -0.04 -0.06 -0.04 2.99 1.42 2o6gE1 ARG 78 H 0.02 0.31 -0.28 -0.55 8.46 7.96 2o6gE1 ARG 78 HA 0.06 0.03 0.39 -0.75 4.34 4.06 2o6gE1 ARG 78 HB2 0.06 0.13 0.14 -0.04 1.90 2.19 2o6gE1 ARG 78 HB3 0.05 -0.03 0.05 -0.04 1.80 1.82 2o6gE1 ARG 78 HG2 0.01 0.37 0.21 -0.04 1.67 2.21 2o6gE1 ARG 78 HG3 0.01 -0.06 0.02 -0.04 1.67 1.61 2o6gE1 ARG 78 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 2o6gE1 ARG 78 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2o6gE1 ASN 79 H 0.17 0.45 -0.12 -0.55 8.53 8.47 2o6gE1 ASN 79 HA 0.14 0.04 0.41 -0.75 4.76 4.60 2o6gE1 ASN 79 HB2 0.31 0.07 0.10 -0.04 2.88 3.32 2o6gE1 ASN 79 HB3 0.29 -0.01 -0.02 -0.04 2.79 3.01 2o6gE1 ASN 79 HD21 0.11 -0.00 -0.02 -0.04 7.03 7.07 2o6gE1 ASN 79 HD22 0.14 0.01 -0.02 -0.04 7.74 7.84 2o6gE1 PHE 80 H 0.31 0.45 -0.18 -0.55 8.34 8.36 2o6gE1 PHE 80 HA -0.09 0.03 0.44 -0.75 4.62 4.24 2o6gE1 PHE 80 HB2 0.19 0.10 0.11 -0.04 3.15 3.50 2o6gE1 PHE 80 HB3 -0.01 0.06 0.03 -0.04 3.06 3.10 2o6gE1 PHE 80 HD2 0.06 0.03 -0.16 -0.04 7.28 7.17 2o6gE1 PHE 80 HE2 0.08 0.02 -0.10 -0.04 7.38 7.33 2o6gE1 PHE 80 HZ -0.07 0.02 -0.09 -0.04 7.32 7.14 2o6gE1 ARG 81 H 0.21 0.47 -0.24 -0.55 8.46 8.34 2o6gE1 ARG 81 HA 0.46 0.01 0.38 -0.75 4.34 4.43 2o6gE1 ARG 81 HB2 0.37 0.08 0.11 -0.04 1.90 2.41 2o6gE1 ARG 81 HB3 0.18 0.10 0.11 -0.04 1.80 2.15 2o6gE1 ARG 81 HG2 0.19 -0.02 -0.10 -0.04 1.67 1.69 2o6gE1 ARG 81 HG3 0.37 -0.04 0.00 -0.04 1.67 1.97 2o6gE1 ARG 81 HD2 0.11 0.01 -0.07 -0.04 3.22 3.24 2o6gE1 ARG 81 HD3 0.11 -0.02 -0.04 -0.04 3.22 3.22 2o6gE1 SER 82 H 0.09 0.41 -0.19 -0.55 8.46 8.23 2o6gE1 SER 82 HA 0.05 0.04 0.40 -0.75 4.49 4.22 2o6gE1 SER 82 HB2 0.06 0.05 0.12 -0.04 3.95 4.14 2o6gE1 SER 82 HB3 0.05 0.08 0.11 -0.04 3.93 4.13 2o6gE1 ALA 83 H -0.08 0.36 -0.21 -0.55 8.40 7.93 2o6gE1 ALA 83 HA -0.08 0.03 0.36 -0.75 4.34 3.90 2o6gE1 ALA 83 HB3 -0.29 0.02 0.07 -0.04 1.41 1.18 2o6gE1 LEU 84 H -0.21 0.36 -0.20 -0.55 8.37 7.78 2o6gE1 LEU 84 HA -0.21 0.01 0.42 -0.75 4.35 3.81 2o6gE1 LEU 84 HB2 -0.01 0.09 0.01 -0.04 1.64 1.69 2o6gE1 LEU 84 HB3 -0.30 -0.03 -0.02 -0.04 1.64 1.25 2o6gE1 LEU 84 HG -0.50 0.31 0.11 -0.04 1.64 1.51 2o6gE1 LEU 84 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 2o6gE1 LEU 84 HD23 -0.59 -0.03 -0.08 -0.04 0.89 0.14 2o6gE1 ASN 85 H -0.00 0.28 -0.34 -0.55 8.53 7.93 2o6gE1 ASN 85 HA 0.04 0.03 0.38 -0.75 4.76 4.46 2o6gE1 ASN 85 HB2 0.05 0.04 0.12 -0.04 2.88 3.05 2o6gE1 ASN 85 HB3 0.02 0.20 0.15 -0.04 2.79 3.12 2o6gE1 ASN 85 HD21 0.01 -0.05 0.00 -0.04 7.03 6.96 2o6gE1 ASN 85 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2o6gE1 ARG 86 H -0.02 0.26 -0.26 -0.55 8.46 7.88 2o6gE1 ARG 86 HA -0.00 0.10 0.54 -0.75 4.34 4.22 2o6gE1 ARG 86 HB2 -0.02 0.04 0.03 -0.04 1.90 1.91 2o6gE1 ARG 86 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.76 2o6gE1 ARG 86 HG2 -0.01 0.26 0.08 -0.04 1.67 1.96 2o6gE1 ARG 86 HG3 -0.00 -0.07 0.00 -0.04 1.67 1.56 2o6gE1 ARG 86 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 2o6gE1 ARG 86 HD3 0.00 0.06 -0.12 -0.04 3.22 3.11 2o6gE1 LYS 87 H -0.04 0.29 -0.30 -0.55 8.42 7.82 2o6gE1 LYS 87 HA -0.03 -0.09 0.45 -0.75 4.32 3.90 2o6gE1 LYS 87 HB2 -0.06 0.22 0.11 -0.04 1.87 2.10 2o6gE1 LYS 87 HB3 -0.06 -0.10 -0.10 -0.04 1.79 1.49 2o6gE1 LYS 87 HG2 -0.10 0.22 0.10 -0.04 1.46 1.64 2o6gE1 LYS 87 HG3 -0.12 -0.06 0.01 -0.04 1.46 1.24 2o6gE1 LYS 87 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 2o6gE1 LYS 87 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2o6gE1 LYS 87 HE2 -0.10 -0.11 -0.01 -0.04 2.99 2.73 2o6gE1 LYS 87 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.87 2o6gE1 GLU 88 H -0.01 0.07 0.22 -0.55 8.60 8.34 2o6gE1 GLU 88 HA 0.00 0.14 0.38 -0.75 4.29 4.05 2o6gE1 GLU 88 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 2o6gE1 GLU 88 HB3 0.00 0.06 0.16 -0.04 1.99 2.17 2o6gE1 GLU 88 HG2 0.00 0.03 0.17 -0.04 2.34 2.49 2o6gE1 GLU 88 HG3 0.01 -0.17 0.13 -0.04 2.34 2.27 2o6gE1 GLY 89 H 0.00 0.05 -0.09 -0.55 8.43 7.85 2o6gE1 GLY 89 HA2 0.02 0.01 0.52 -0.51 4.01 4.06 2o6gE1 GLY 89 HA3 0.03 -0.04 0.42 -0.51 4.01 3.91 2o6gE1 LEU 90 H 0.00 0.52 -0.69 -0.55 8.37 7.65 2o6gE1 LEU 90 HA -0.00 0.14 0.58 -0.75 4.35 4.31 2o6gE1 LEU 90 HB2 -0.11 0.04 -0.16 -0.04 1.64 1.36 2o6gE1 LEU 90 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.55 2o6gE1 LEU 90 HG 0.03 -0.01 -0.22 -0.04 1.64 1.40 2o6gE1 LEU 90 HD13 -0.05 0.06 0.07 -0.04 0.93 0.97 2o6gE1 LEU 90 HD23 -0.17 -0.03 -0.01 -0.04 0.89 0.64 2o6gE1 ARG 91 H 0.04 0.14 0.16 -0.55 8.46 8.26 2o6gE1 ARG 91 HA 0.04 0.29 0.98 -0.75 4.34 4.90 2o6gE1 ARG 91 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 2o6gE1 ARG 91 HB3 0.01 0.06 -0.07 -0.04 1.80 1.76 2o6gE1 ARG 91 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 2o6gE1 ARG 91 HG3 -0.01 -0.07 -0.19 -0.04 1.67 1.35 2o6gE1 ARG 91 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2o6gE1 ARG 91 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05 2o6gE1 LEU 92 H -0.05 0.21 0.13 -0.55 8.37 8.12 2o6gE1 LEU 92 HA -0.49 -0.01 0.70 -0.75 4.35 3.79 2o6gE1 LEU 92 HB2 -0.41 0.02 0.02 -0.04 1.64 1.23 2o6gE1 LEU 92 HB3 -0.23 0.02 0.15 -0.04 1.64 1.53 2o6gE1 LEU 92 HG -0.40 0.01 -0.40 -0.04 1.64 0.81 2o6gE1 LEU 92 HD13 -1.25 0.02 -0.16 -0.04 0.93 -0.50 2o6gE1 LEU 92 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.37 2o6gE1 ALA 93 H -0.24 0.26 0.43 -0.55 8.40 8.30 2o6gE1 ALA 93 HA -0.10 0.02 0.42 -0.75 4.34 3.92 2o6gE1 ALA 93 HB3 -0.11 0.01 0.12 -0.04 1.41 1.40 2o6gE1 GLU 94 H -0.18 0.24 0.28 -0.55 8.60 8.40 2o6gE1 GLU 94 HA -0.14 0.26 0.94 -0.75 4.29 4.59 2o6gE1 GLU 94 HB2 -0.11 -0.04 0.08 -0.04 2.09 1.98 2o6gE1 GLU 94 HB3 -0.11 -0.02 -0.00 -0.04 1.99 1.81 2o6gE1 GLU 94 HG2 -0.06 0.01 -0.03 -0.04 2.34 2.21 2o6gE1 GLU 94 HG3 -0.08 0.10 -0.04 -0.04 2.34 2.28 2o6gE1 ASP 95 H -0.16 0.23 0.08 -0.55 8.40 8.00 2o6gE1 ASP 95 HA -0.30 0.17 0.91 -0.75 4.63 4.66 2o6gE1 ASP 95 HB2 -0.22 0.07 0.05 -0.04 2.71 2.57 2o6gE1 ASP 95 HB3 -0.14 0.02 0.25 -0.04 2.70 2.79 2o6gE1 ARG 96 H -0.28 0.19 -0.17 -0.55 8.46 7.64 2o6gE1 ARG 96 HA -0.15 0.09 0.44 -0.75 4.34 3.96 2o6gE1 ARG 96 HB2 -0.87 -0.02 -0.14 -0.04 1.90 0.83 2o6gE1 ARG 96 HB3 -0.50 0.10 0.09 -0.04 1.80 1.45 2o6gE1 ARG 96 HG2 -0.10 0.04 -0.05 -0.04 1.67 1.51 2o6gE1 ARG 96 HG3 -0.17 -0.11 -0.12 -0.04 1.67 1.23 2o6gE1 ARG 96 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 2o6gE1 ARG 96 HD3 0.13 0.06 -0.06 -0.04 3.22 3.31 2o6gE1 SER 97 H -0.15 0.07 -0.72 -0.55 8.46 7.11 2o6gE1 SER 97 HA 0.05 0.00 0.76 -0.75 4.49 4.55 2o6gE1 SER 97 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 2o6gE1 SER 97 HB3 -0.03 -0.09 0.04 -0.04 3.93 3.81 2o6gE1 LYS 98 H -0.05 0.15 -0.28 -0.55 8.42 7.69 2o6gE1 LYS 98 HA 0.03 0.10 0.49 -0.75 4.32 4.19 2o6gE1 LYS 98 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 2o6gE1 LYS 98 HB3 0.00 -0.03 0.20 -0.04 1.79 1.93 2o6gE1 LYS 98 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2o6gE1 LYS 98 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 2o6gE1 LYS 98 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2o6gE1 LYS 98 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 2o6gE1 LYS 98 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2o6gE1 LYS 98 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2o6gE1 ASP 99 H 0.05 0.40 -0.76 -0.55 8.40 7.54 2o6gE1 ASP 99 HA 0.06 0.13 0.83 -0.75 4.63 4.89 2o6gE1 ASP 99 HB2 0.12 0.44 -0.09 -0.04 2.71 3.14 2o6gE1 ASP 99 HB3 0.10 -0.18 -0.07 -0.04 2.70 2.51 2o6gE1 PRO 100 HA 0.05 0.09 0.33 -0.51 4.44 4.40 2o6gE1 PRO 100 HB2 0.33 -0.25 0.22 -0.04 2.28 2.54 2o6gE1 PRO 100 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 2o6gE1 PRO 100 HG2 0.10 0.03 0.08 -0.04 2.03 2.20 2o6gE1 PRO 100 HG3 0.07 0.06 0.03 -0.04 2.03 2.15 2o6gE1 PRO 100 HD2 0.10 0.07 0.14 -0.04 3.68 3.95 2o6gE1 PRO 100 HD3 0.06 0.23 0.17 -0.04 3.65 4.07 2o6gE1 HIS 101 H 0.47 0.08 0.06 -0.55 8.41 8.48 2o6gE1 HIS 101 HA 0.04 0.06 0.38 -0.75 4.63 4.35 2o6gE1 HIS 101 HB2 0.03 -0.01 0.03 -0.04 3.26 3.27 2o6gE1 HIS 101 HB3 0.02 0.03 0.03 -0.04 3.20 3.24 2o6gE1 HIS 101 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 2o6gE1 HIS 101 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 2o6gE1 ASP 102 H 0.15 -0.03 -0.48 -0.55 8.40 7.49 2o6gE1 ASP 102 HA 0.09 0.26 0.85 -0.75 4.63 5.07 2o6gE1 ASP 102 HB2 0.11 -0.07 0.06 -0.04 2.71 2.76 2o6gE1 ASP 102 HB3 0.06 0.03 -0.00 -0.04 2.70 2.74 2o6gE1 PRO 103 HA 0.18 0.14 0.82 -0.51 4.44 5.06 2o6gE1 PRO 103 HB2 0.14 0.10 0.10 -0.04 2.28 2.58 2o6gE1 PRO 103 HB3 0.11 0.23 0.16 -0.04 2.02 2.48 2o6gE1 PRO 103 HG2 0.10 -0.05 0.01 -0.04 2.03 2.05 2o6gE1 PRO 103 HG3 0.08 -0.08 0.05 -0.04 2.03 2.03 2o6gE1 PRO 103 HD2 0.09 0.09 0.13 -0.04 3.68 3.95 2o6gE1 PRO 103 HD3 0.10 0.27 -0.50 -0.04 3.65 3.47 2o6gE1 HIS 104 H 0.06 0.28 0.03 -0.55 8.41 8.24 2o6gE1 HIS 104 HA 0.20 0.14 0.55 -0.75 4.63 4.76 2o6gE1 HIS 104 HB2 0.12 -0.33 0.26 -0.04 3.26 3.27 2o6gE1 HIS 104 HB3 0.08 0.26 -0.08 -0.04 3.20 3.42 2o6gE1 HIS 104 HD2 0.06 -0.01 -0.13 -0.04 6.97 6.85 2o6gE1 HIS 104 HE1 0.03 0.01 -0.08 -0.04 7.75 7.67 2o6gE1 LYS 105 H 0.30 0.10 0.37 -0.55 8.42 8.63 2o6gE1 LYS 105 HA -0.22 -0.07 0.66 -0.75 4.32 3.93 2o6gE1 LYS 105 HB2 0.17 -0.04 -0.06 -0.04 1.87 1.89 2o6gE1 LYS 105 HB3 -0.17 0.01 -0.05 -0.04 1.79 1.54 2o6gE1 LYS 105 HG2 -0.43 -0.06 0.30 -0.04 1.46 1.23 2o6gE1 LYS 105 HG3 -0.47 0.14 0.04 -0.04 1.46 1.13 2o6gE1 LYS 105 HD2 -2.15 -0.02 -0.05 -0.04 1.69 -0.57 2o6gE1 LYS 105 HD3 -0.90 0.01 -0.04 -0.04 1.68 0.71 2o6gE1 LYS 105 HE2 -0.82 0.01 -0.03 -0.04 2.99 2.11 2o6gE1 LYS 105 HE3 -0.57 -0.04 0.02 -0.04 2.99 2.36 2o6gE1 ILE 106 H -0.21 0.48 0.30 -0.55 8.25 8.26 2o6gE1 ILE 106 HA -0.02 0.56 1.30 -0.75 4.18 5.27 2o6gE1 ILE 106 HB -0.10 -0.17 0.28 -0.04 1.89 1.85 2o6gE1 ILE 106 HG12 0.12 0.18 -0.09 -0.04 1.49 1.66 2o6gE1 ILE 106 HG13 0.05 -0.13 -0.25 -0.04 1.21 0.84 2o6gE1 ILE 106 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2o6gE1 ILE 106 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.85 2o6gE1 TYR 107 H -0.38 0.25 0.22 -0.55 8.29 7.83 2o6gE1 TYR 107 HA -0.19 -0.02 0.99 -0.75 4.56 4.59 2o6gE1 TYR 107 HB2 -0.90 -0.02 0.02 -0.04 3.06 2.12 2o6gE1 TYR 107 HB3 -0.19 0.14 0.03 -0.04 2.98 2.93 2o6gE1 TYR 107 HD2 0.13 0.05 -0.25 -0.04 7.15 7.04 2o6gE1 TYR 107 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 2o6gE1 GLU 108 H 0.04 0.65 0.41 -0.55 8.60 9.15 2o6gE1 GLU 108 HA 0.00 0.38 1.11 -0.75 4.29 5.03 2o6gE1 GLU 108 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 2o6gE1 GLU 108 HB3 0.02 -0.07 0.16 -0.04 1.99 2.06 2o6gE1 GLU 108 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2o6gE1 GLU 108 HG3 0.07 -0.13 0.10 -0.04 2.34 2.34 2o6gE1 PHE 109 H 0.24 0.41 0.22 -0.55 8.34 8.66 2o6gE1 PHE 109 HA 0.13 0.20 0.78 -0.75 4.62 4.98 2o6gE1 PHE 109 HB2 0.20 -0.01 0.11 -0.04 3.15 3.42 2o6gE1 PHE 109 HB3 0.09 -0.05 0.17 -0.04 3.06 3.23 2o6gE1 PHE 109 HD2 0.32 0.05 0.10 -0.04 7.28 7.71 2o6gE1 PHE 109 HE2 0.26 -0.04 0.02 -0.04 7.38 7.57 2o6gE1 PHE 109 HZ 0.14 -0.06 -0.00 -0.04 7.32 7.35 2o6gE1 VAL 110 H 0.11 -0.07 -0.51 -0.55 8.24 7.23 2o6gE1 VAL 110 HA 0.11 0.05 0.38 -0.75 4.13 3.91 2o6gE1 VAL 110 HB 0.05 -0.00 0.02 -0.04 2.12 2.14 2o6gE1 VAL 110 HG13 0.04 -0.01 0.03 -0.04 0.97 1.00 2o6gE1 VAL 110 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 2o6gE1 ASN 111 H 0.06 0.26 0.18 -0.55 8.53 8.48 2o6gE1 ASN 111 HA 0.05 -0.01 0.43 -0.75 4.76 4.48 2o6gE1 ASN 111 HB2 0.12 0.34 -0.20 -0.04 2.88 3.10 2o6gE1 ASN 111 HB3 0.07 -0.02 -0.07 -0.04 2.79 2.73 2o6gE1 ASN 111 HD21 0.05 -0.03 -0.00 -0.04 7.03 7.01 2o6gE1 ASN 111 HD22 0.05 0.03 -0.07 -0.04 7.74 7.71 2o6gE1 SER 112 H 0.03 0.10 0.02 -0.55 8.46 8.06 2o6gE1 SER 112 HA 0.02 0.20 0.54 -0.75 4.49 4.50