============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 6 0.840 207.937 73.878 104.577 -99.200 -91.000 PHE 9 1.000 201.710 72.431 108.069 -99.200 -91.000 PHE 18 1.000 209.947 69.092 93.667 -99.200 -91.000 PHE 23 1.000 206.338 80.042 91.945 -99.200 -91.000 PHE 24 1.000 208.730 80.157 96.307 -99.200 -91.000 TYR 38 0.840 193.027 84.480 104.799 -99.200 -91.000 HIS 47 0.900 193.994 77.385 119.198 -99.200 -91.000 HIS 51 0.900 197.617 74.897 106.714 -99.200 -91.000 HIS 52 0.900 193.595 79.672 110.087 -99.200 -91.000 TRP 62 1.040 208.930 90.165 107.377 -99.200 -91.000 TRP6 62 1.020 210.700 89.878 105.828 -99.200 -91.000 TRP 71 1.040 218.098 100.224 116.376 -99.200 -91.000 TRP6 71 1.020 219.992 98.984 117.093 -99.200 -91.000 TYR 88 0.840 222.038 86.370 105.041 -99.200 -91.000 PHE 97 1.000 211.039 84.386 107.896 -99.200 -91.000 TRP 102 1.040 202.562 80.558 97.243 -99.200 -91.000 TRP6 102 1.020 203.230 78.385 96.640 -99.200 -91.000 PHE 103 1.000 203.027 74.631 102.695 -99.200 -91.000 HIS 104 0.900 201.747 77.666 106.451 -99.200 -91.000 PHE 110 1.000 193.762 78.525 95.810 -99.200 -91.000 TYR 118 0.840 200.695 74.957 91.705 -99.200 -91.000 PHE 122 1.000 205.974 75.114 88.801 -99.200 -91.000 TRP 125 1.040 204.987 73.551 82.917 -99.200 -91.000 TRP6 125 1.020 206.234 75.557 82.937 -99.200 -91.000 TYR 132 0.840 211.583 67.757 73.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g33D1 MET 1 HA 0.02 -0.08 0.19 -0.75 4.52 3.89 2g33D1 MET 1 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.09 2g33D1 MET 1 HB3 0.01 -0.01 0.01 -0.04 2.03 2.01 2g33D1 MET 1 HG2 0.01 -0.03 -0.10 -0.04 2.63 2.47 2g33D1 MET 1 HG3 0.01 0.08 -0.61 -0.04 2.56 2.00 2g33D1 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 2g33D1 ASP 2 H 0.02 0.07 0.07 -0.55 8.40 8.00 2g33D1 ASP 2 HA 0.02 0.02 0.41 -0.75 4.63 4.33 2g33D1 ASP 2 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 2g33D1 ASP 2 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 2g33D1 ILE 3 H 0.03 0.31 0.32 -0.55 8.25 8.36 2g33D1 ILE 3 HA 0.03 0.03 0.57 -0.75 4.18 4.05 2g33D1 ILE 3 HB 0.02 -0.06 0.06 -0.04 1.89 1.88 2g33D1 ILE 3 HG12 0.02 0.03 -0.07 -0.04 1.49 1.42 2g33D1 ILE 3 HG13 0.03 0.06 0.08 -0.04 1.21 1.34 2g33D1 ILE 3 HG23 0.02 0.05 -0.41 -0.04 0.93 0.55 2g33D1 ILE 3 HD13 0.02 -0.03 -0.54 -0.04 0.88 0.29 2g33D1 ASP 4 H 0.04 0.16 0.19 -0.55 8.40 8.24 2g33D1 ASP 4 HA 0.08 0.28 0.91 -0.75 4.63 5.15 2g33D1 ASP 4 HB2 0.06 0.08 0.11 -0.04 2.71 2.91 2g33D1 ASP 4 HB3 0.09 -0.20 0.16 -0.04 2.70 2.71 2g33D1 PRO 5 HA -0.04 0.16 0.48 -0.51 4.44 4.53 2g33D1 PRO 5 HB2 -0.58 0.01 0.09 -0.04 2.28 1.77 2g33D1 PRO 5 HB3 -0.16 0.08 0.11 -0.04 2.02 2.02 2g33D1 PRO 5 HG2 0.02 0.05 0.07 -0.04 2.03 2.14 2g33D1 PRO 5 HG3 0.00 0.14 0.06 -0.04 2.03 2.18 2g33D1 PRO 5 HD2 0.36 0.03 0.15 -0.04 3.68 4.18 2g33D1 PRO 5 HD3 0.11 0.24 0.37 -0.04 3.65 4.33 2g33D1 TYR 6 H 0.16 -0.09 -0.58 -0.55 8.29 7.23 2g33D1 TYR 6 HA 0.13 0.22 0.84 -0.75 4.56 5.00 2g33D1 TYR 6 HB2 -0.09 -0.09 -0.14 -0.04 3.06 2.70 2g33D1 TYR 6 HB3 -0.15 -0.02 -0.48 -0.04 2.98 2.29 2g33D1 TYR 6 HD2 -0.58 -0.06 -0.16 -0.04 7.15 6.31 2g33D1 TYR 6 HE2 -0.70 0.02 -0.07 -0.04 6.85 6.06 2g33D1 LYS 7 H 0.14 -0.02 0.06 -0.55 8.42 8.05 2g33D1 LYS 7 HA 0.08 0.13 0.31 -0.75 4.32 4.08 2g33D1 LYS 7 HB2 0.06 -0.09 0.17 -0.04 1.87 1.98 2g33D1 LYS 7 HB3 0.04 0.07 0.00 -0.04 1.79 1.87 2g33D1 LYS 7 HG2 0.03 0.03 0.06 -0.04 1.46 1.54 2g33D1 LYS 7 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 2g33D1 LYS 7 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 2g33D1 LYS 7 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 2g33D1 LYS 7 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2g33D1 LYS 7 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2g33D1 GLU 8 H 0.15 -0.09 -1.07 -0.55 8.60 7.04 2g33D1 GLU 8 HA -0.10 0.11 0.40 -0.75 4.29 3.94 2g33D1 GLU 8 HB2 -0.03 -0.00 -0.05 -0.04 2.09 1.96 2g33D1 GLU 8 HB3 0.03 0.03 -0.15 -0.04 1.99 1.86 2g33D1 GLU 8 HG2 -0.92 -0.01 -0.05 -0.04 2.34 1.32 2g33D1 GLU 8 HG3 -0.27 0.01 0.06 -0.04 2.34 2.10 2g33D1 PHE 9 H 0.38 1.15 -0.10 -0.55 8.34 9.22 2g33D1 PHE 9 HA 0.04 0.18 0.84 -0.75 4.62 4.92 2g33D1 PHE 9 HB2 0.23 -0.00 0.16 -0.04 3.15 3.50 2g33D1 PHE 9 HB3 0.17 -0.04 0.16 -0.04 3.06 3.31 2g33D1 PHE 9 HD2 -0.05 -0.03 -0.03 -0.04 7.28 7.12 2g33D1 PHE 9 HE2 -0.48 -0.03 -0.08 -0.04 7.38 6.75 2g33D1 PHE 9 HZ -0.05 0.01 -0.12 -0.04 7.32 7.11 2g33D1 GLY 10 H 0.08 0.31 -0.25 -0.55 8.43 8.02 2g33D1 GLY 10 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 2g33D1 GLY 10 HA3 0.08 0.01 0.30 -0.51 4.01 3.89 2g33D1 ALA 11 H 0.18 0.11 -0.96 -0.55 8.40 7.18 2g33D1 ALA 11 HA 0.01 0.19 0.83 -0.75 4.34 4.61 2g33D1 ALA 11 HB3 0.05 0.01 -0.03 -0.04 1.41 1.39 2g33D1 THR 12 H -0.16 0.27 0.09 -0.55 8.28 7.94 2g33D1 THR 12 HA -0.08 0.09 0.76 -0.75 4.39 4.41 2g33D1 THR 12 HB -0.02 0.12 -0.14 -0.04 4.32 4.24 2g33D1 THR 12 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.03 2g33D1 VAL 13 H -0.17 0.16 0.14 -0.55 8.24 7.82 2g33D1 VAL 13 HA -0.60 0.20 0.49 -0.75 4.13 3.47 2g33D1 VAL 13 HB -0.10 0.04 0.12 -0.04 2.12 2.13 2g33D1 VAL 13 HG13 -0.03 0.01 0.12 -0.04 0.97 1.03 2g33D1 VAL 13 HG23 -0.08 0.03 -0.11 -0.04 0.95 0.75 2g33D1 GLU 14 H -0.07 0.11 0.04 -0.55 8.60 8.13 2g33D1 GLU 14 HA 0.01 0.11 0.34 -0.75 4.29 3.99 2g33D1 GLU 14 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.01 2g33D1 GLU 14 HB3 0.04 0.10 0.06 -0.04 1.99 2.15 2g33D1 GLU 14 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 2g33D1 GLU 14 HG3 -0.01 -0.12 0.10 -0.04 2.34 2.27 2g33D1 LEU 15 H -0.15 -0.11 -1.70 -0.55 8.37 5.86 2g33D1 LEU 15 HA -0.09 0.14 0.45 -0.75 4.35 4.10 2g33D1 LEU 15 HB2 -0.16 -0.15 -0.03 -0.04 1.64 1.26 2g33D1 LEU 15 HB3 -0.29 0.70 0.09 -0.04 1.64 2.09 2g33D1 LEU 15 HG -0.63 0.05 0.14 -0.04 1.64 1.15 2g33D1 LEU 15 HD13 -0.13 -0.06 0.07 -0.04 0.93 0.76 2g33D1 LEU 15 HD23 -0.31 -0.00 0.01 -0.04 0.89 0.55 2g33D1 LEU 16 H -0.05 0.70 -0.10 -0.55 8.37 8.37 2g33D1 LEU 16 HA 0.01 0.15 0.99 -0.75 4.35 4.75 2g33D1 LEU 16 HB2 -0.13 0.02 0.06 -0.04 1.64 1.55 2g33D1 LEU 16 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 2g33D1 LEU 16 HG -0.34 0.02 -0.26 -0.04 1.64 1.02 2g33D1 LEU 16 HD13 -0.53 -0.04 -0.07 -0.04 0.93 0.24 2g33D1 LEU 16 HD23 -0.15 0.10 -0.06 -0.04 0.89 0.74 2g33D1 SER 17 H 0.14 0.18 -0.07 -0.55 8.46 8.16 2g33D1 SER 17 HA 0.09 0.04 0.29 -0.75 4.49 4.16 2g33D1 SER 17 HB2 0.07 -0.09 0.08 -0.04 3.95 3.97 2g33D1 SER 17 HB3 0.14 0.08 -0.01 -0.04 3.93 4.10 2g33D1 PHE 18 H 0.54 -0.14 -0.98 -0.55 8.34 7.20 2g33D1 PHE 18 HA 0.11 0.02 0.23 -0.75 4.62 4.22 2g33D1 PHE 18 HB2 0.09 -0.08 0.03 -0.04 3.15 3.14 2g33D1 PHE 18 HB3 0.20 0.02 -0.06 -0.04 3.06 3.18 2g33D1 PHE 18 HD2 0.13 -0.09 -0.11 -0.04 7.28 7.17 2g33D1 PHE 18 HE2 0.08 0.01 0.01 -0.04 7.38 7.44 2g33D1 PHE 18 HZ 0.06 -0.03 0.00 -0.04 7.32 7.31 2g33D1 LEU 19 H 0.33 -0.01 -0.10 -0.55 8.37 8.05 2g33D1 LEU 19 HA 0.33 0.05 0.31 -0.75 4.35 4.28 2g33D1 LEU 19 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.61 2g33D1 LEU 19 HB3 -0.46 -0.00 -0.02 -0.04 1.64 1.11 2g33D1 LEU 19 HG 0.16 -0.02 0.19 -0.04 1.64 1.93 2g33D1 LEU 19 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.77 2g33D1 LEU 19 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2g33D1 PRO 20 HA 0.16 0.02 0.36 -0.51 4.44 4.47 2g33D1 PRO 20 HB2 0.20 0.07 -0.19 -0.04 2.28 2.31 2g33D1 PRO 20 HB3 0.14 -0.01 0.03 -0.04 2.02 2.14 2g33D1 PRO 20 HG2 0.26 0.06 0.03 -0.04 2.03 2.34 2g33D1 PRO 20 HG3 0.21 0.10 0.07 -0.04 2.03 2.37 2g33D1 PRO 20 HD2 0.45 0.05 0.07 -0.04 3.68 4.21 2g33D1 PRO 20 HD3 0.48 0.13 0.14 -0.04 3.65 4.35 2g33D1 SER 21 H 0.13 0.13 0.15 -0.55 8.46 8.33 2g33D1 SER 21 HA 0.17 0.05 0.36 -0.75 4.49 4.32 2g33D1 SER 21 HB2 0.08 -0.04 0.09 -0.04 3.95 4.03 2g33D1 SER 21 HB3 0.05 -0.01 0.06 -0.04 3.93 4.00 2g33D1 ASP 22 H 0.12 0.05 -0.28 -0.55 8.40 7.74 2g33D1 ASP 22 HA 0.11 0.08 0.43 -0.75 4.63 4.49 2g33D1 ASP 22 HB2 0.06 0.03 0.07 -0.04 2.71 2.83 2g33D1 ASP 22 HB3 0.06 -0.03 0.04 -0.04 2.70 2.74 2g33D1 PHE 23 H 0.25 0.42 0.02 -0.55 8.34 8.48 2g33D1 PHE 23 HA -0.14 0.09 0.64 -0.75 4.62 4.46 2g33D1 PHE 23 HB2 -0.17 0.01 -0.19 -0.04 3.15 2.75 2g33D1 PHE 23 HB3 -0.38 0.22 -0.09 -0.04 3.06 2.76 2g33D1 PHE 23 HD2 -0.53 0.03 -0.97 -0.04 7.28 5.77 2g33D1 PHE 23 HE2 -1.04 -0.03 -0.08 -0.04 7.38 6.19 2g33D1 PHE 23 HZ -0.88 -0.03 -0.06 -0.04 7.32 6.31 2g33D1 PHE 24 H 0.22 0.21 0.09 -0.55 8.34 8.32 2g33D1 PHE 24 HA -0.24 0.07 0.43 -0.75 4.62 4.11 2g33D1 PHE 24 HB2 -0.13 -0.03 0.08 -0.04 3.15 3.03 2g33D1 PHE 24 HB3 -0.22 0.06 -0.08 -0.04 3.06 2.78 2g33D1 PHE 24 HD2 -0.33 0.11 0.05 -0.04 7.28 7.07 2g33D1 PHE 24 HE2 -0.26 0.07 -0.14 -0.04 7.38 7.01 2g33D1 PHE 24 HZ -0.35 0.00 -0.05 -0.04 7.32 6.88 2g33D1 PRO 25 HA 0.03 0.01 0.36 -0.51 4.44 4.33 2g33D1 PRO 25 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.23 2g33D1 PRO 25 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2g33D1 PRO 25 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2g33D1 PRO 25 HG3 -0.02 0.12 0.11 -0.04 2.03 2.19 2g33D1 PRO 25 HD2 -0.08 0.04 0.16 -0.04 3.68 3.76 2g33D1 PRO 25 HD3 -0.07 0.24 0.27 -0.04 3.65 4.06 2g33D1 SER 26 H 0.03 0.10 0.13 -0.55 8.46 8.18 2g33D1 SER 26 HA 0.04 0.10 0.39 -0.75 4.49 4.27 2g33D1 SER 26 HB2 0.05 -0.03 0.10 -0.04 3.95 4.03 2g33D1 SER 26 HB3 0.04 0.11 0.15 -0.04 3.93 4.19 2g33D1 VAL 27 H 0.02 0.16 0.19 -0.55 8.24 8.06 2g33D1 VAL 27 HA -0.06 0.13 0.40 -0.75 4.13 3.85 2g33D1 VAL 27 HB 0.07 -0.08 0.08 -0.04 2.12 2.15 2g33D1 VAL 27 HG13 -0.39 0.01 -0.06 -0.04 0.97 0.49 2g33D1 VAL 27 HG23 -0.09 0.02 0.10 -0.04 0.95 0.94 2g33D1 ARG 28 H 0.07 0.09 -0.20 -0.55 8.46 7.86 2g33D1 ARG 28 HA 0.08 0.02 0.27 -0.75 4.34 3.96 2g33D1 ARG 28 HB2 0.08 0.00 0.07 -0.04 1.90 2.01 2g33D1 ARG 28 HB3 0.06 -0.04 0.01 -0.04 1.80 1.79 2g33D1 ARG 28 HG2 0.06 0.02 -0.03 -0.04 1.67 1.67 2g33D1 ARG 28 HG3 0.05 0.04 -0.18 -0.04 1.67 1.54 2g33D1 ARG 28 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 2g33D1 ARG 28 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 2g33D1 ASP 29 H 0.04 0.14 -0.34 -0.55 8.40 7.70 2g33D1 ASP 29 HA 0.04 0.00 0.32 -0.75 4.63 4.24 2g33D1 ASP 29 HB2 0.04 0.19 0.03 -0.04 2.71 2.93 2g33D1 ASP 29 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2g33D1 LEU 30 H 0.03 0.35 -0.14 -0.55 8.37 8.07 2g33D1 LEU 30 HA 0.07 -0.01 0.32 -0.75 4.35 3.97 2g33D1 LEU 30 HB2 -0.00 0.06 0.19 -0.04 1.64 1.84 2g33D1 LEU 30 HB3 0.02 -0.05 -0.11 -0.04 1.64 1.45 2g33D1 LEU 30 HG 0.14 -0.04 -0.02 -0.04 1.64 1.67 2g33D1 LEU 30 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.73 2g33D1 LEU 30 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 2g33D1 LEU 31 H 0.00 0.57 -0.03 -0.55 8.37 8.37 2g33D1 LEU 31 HA 0.01 -0.04 0.35 -0.75 4.35 3.91 2g33D1 LEU 31 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 2g33D1 LEU 31 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 2g33D1 LEU 31 HG -0.04 0.11 -0.13 -0.04 1.64 1.54 2g33D1 LEU 31 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.90 2g33D1 LEU 31 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 2g33D1 ASP 32 H 0.05 0.54 -0.16 -0.55 8.40 8.28 2g33D1 ASP 32 HA 0.04 -0.07 0.30 -0.75 4.63 4.14 2g33D1 ASP 32 HB2 0.04 0.23 0.18 -0.04 2.71 3.12 2g33D1 ASP 32 HB3 0.03 -0.05 -0.02 -0.04 2.70 2.62 2g33D1 THR 33 H 0.05 0.60 -0.11 -0.55 8.28 8.26 2g33D1 THR 33 HA 0.03 -0.04 0.29 -0.75 4.39 3.93 2g33D1 THR 33 HB 0.07 0.20 0.24 -0.04 4.32 4.79 2g33D1 THR 33 HG23 0.08 -0.02 -0.20 -0.04 1.22 1.04 2g33D1 ALA 34 H 0.07 0.47 -0.03 -0.55 8.40 8.37 2g33D1 ALA 34 HA 0.23 0.01 0.34 -0.75 4.34 4.17 2g33D1 ALA 34 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 2g33D1 ALA 35 H 0.07 0.42 0.01 -0.55 8.40 8.36 2g33D1 ALA 35 HA 0.09 -0.11 0.33 -0.75 4.34 3.90 2g33D1 ALA 35 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2g33D1 ALA 36 H 0.02 0.55 -0.84 -0.55 8.40 7.58 2g33D1 ALA 36 HA -0.01 -0.00 0.68 -0.75 4.34 4.25 2g33D1 ALA 36 HB3 -0.01 0.03 0.14 -0.04 1.41 1.54 2g33D1 LEU 37 H -0.07 -0.36 -0.37 -0.55 8.37 7.03 2g33D1 LEU 37 HA -0.26 0.04 0.65 -0.75 4.35 4.02 2g33D1 LEU 37 HB2 -0.24 0.21 -0.31 -0.04 1.64 1.25 2g33D1 LEU 37 HB3 -0.39 0.23 -0.03 -0.04 1.64 1.41 2g33D1 LEU 37 HG -2.08 -0.05 -0.08 -0.04 1.64 -0.60 2g33D1 LEU 37 HD13 -0.40 -0.02 0.15 -0.04 0.93 0.62 2g33D1 LEU 37 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.63 2g33D1 TYR 38 H 0.01 0.02 0.18 -0.55 8.29 7.95 2g33D1 TYR 38 HA 0.02 0.11 0.76 -0.75 4.56 4.70 2g33D1 TYR 38 HB2 0.01 0.01 -0.12 -0.04 3.06 2.91 2g33D1 TYR 38 HB3 0.03 -0.04 0.03 -0.04 2.98 2.97 2g33D1 TYR 38 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.07 2g33D1 TYR 38 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.76 2g33D1 ARG 39 H 0.05 0.23 0.12 -0.55 8.46 8.30 2g33D1 ARG 39 HA 0.07 0.05 0.44 -0.75 4.34 4.14 2g33D1 ARG 39 HB2 0.03 0.42 0.33 -0.04 1.90 2.63 2g33D1 ARG 39 HB3 0.03 -0.08 0.14 -0.04 1.80 1.84 2g33D1 ARG 39 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.61 2g33D1 ARG 39 HG3 0.04 -0.02 0.12 -0.04 1.67 1.77 2g33D1 ARG 39 HD2 0.02 0.11 0.08 -0.04 3.22 3.39 2g33D1 ARG 39 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 2g33D1 ASP 40 H 0.05 0.11 -0.14 -0.55 8.40 7.86 2g33D1 ASP 40 HA 0.04 0.13 0.53 -0.75 4.63 4.57 2g33D1 ASP 40 HB2 0.03 0.00 0.02 -0.04 2.71 2.73 2g33D1 ASP 40 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 2g33D1 ALA 41 H 0.10 -0.05 -0.30 -0.55 8.40 7.61 2g33D1 ALA 41 HA 0.07 0.05 0.38 -0.75 4.34 4.08 2g33D1 ALA 41 HB3 0.24 -0.00 0.17 -0.04 1.41 1.77 2g33D1 LEU 42 H 0.08 0.12 -0.78 -0.55 8.37 7.24 2g33D1 LEU 42 HA 0.06 0.24 1.07 -0.75 4.35 4.96 2g33D1 LEU 42 HB2 0.07 0.07 0.01 -0.04 1.64 1.75 2g33D1 LEU 42 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 2g33D1 LEU 42 HG 0.08 0.00 -0.58 -0.04 1.64 1.11 2g33D1 LEU 42 HD13 0.07 0.03 -0.18 -0.04 0.93 0.81 2g33D1 LEU 42 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 2g33D1 GLU 43 H 0.05 0.37 0.16 -0.55 8.60 8.63 2g33D1 GLU 43 HA 0.03 0.05 0.49 -0.75 4.29 4.10 2g33D1 GLU 43 HB2 0.03 -0.00 0.15 -0.04 2.09 2.22 2g33D1 GLU 43 HB3 0.02 -0.04 0.19 -0.04 1.99 2.12 2g33D1 GLU 43 HG2 0.03 -0.05 0.08 -0.04 2.34 2.36 2g33D1 GLU 43 HG3 0.04 0.40 0.25 -0.04 2.34 3.00 2g33D1 SER 44 H 0.03 -0.27 -1.67 -0.55 8.46 6.01 2g33D1 SER 44 HA 0.02 0.10 0.52 -0.75 4.49 4.37 2g33D1 SER 44 HB2 0.02 0.14 0.01 -0.04 3.95 4.07 2g33D1 SER 44 HB3 0.02 0.11 -0.26 -0.04 3.93 3.76 2g33D1 PRO 45 HA 0.03 0.14 0.49 -0.51 4.44 4.59 2g33D1 PRO 45 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2g33D1 PRO 45 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2g33D1 PRO 45 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 2g33D1 PRO 45 HG3 0.01 0.10 0.01 -0.04 2.03 2.10 2g33D1 PRO 45 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2g33D1 PRO 45 HD3 0.01 0.22 0.25 -0.04 3.65 4.09 2g33D1 GLU 46 H -0.01 0.12 -0.26 -0.55 8.60 7.90 2g33D1 GLU 46 HA -0.04 0.15 0.74 -0.75 4.29 4.38 2g33D1 GLU 46 HB2 -0.07 0.01 0.14 -0.04 2.09 2.14 2g33D1 GLU 46 HB3 -0.11 0.01 -0.01 -0.04 1.99 1.84 2g33D1 GLU 46 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 2g33D1 GLU 46 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.26 2g33D1 HIS 47 H -0.05 0.21 0.04 -0.55 8.41 8.06 2g33D1 HIS 47 HA -0.05 0.19 0.62 -0.75 4.63 4.64 2g33D1 HIS 47 HB2 -0.02 -0.01 0.18 -0.04 3.26 3.37 2g33D1 HIS 47 HB3 -0.02 0.06 0.08 -0.04 3.20 3.28 2g33D1 HIS 47 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.87 2g33D1 HIS 47 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2g33D1 ALA 48 H -0.18 0.78 -0.40 -0.55 8.40 8.05 2g33D1 ALA 48 HA -0.22 -0.02 0.20 -0.75 4.34 3.55 2g33D1 ALA 48 HB3 -0.72 0.00 0.07 -0.04 1.41 0.73 2g33D1 SER 49 H -0.04 0.19 -0.61 -0.55 8.46 7.46 2g33D1 SER 49 HA 0.04 0.12 0.40 -0.75 4.49 4.29 2g33D1 SER 49 HB2 0.15 0.00 0.22 -0.04 3.95 4.29 2g33D1 SER 49 HB3 0.11 0.23 -0.18 -0.04 3.93 4.05 2g33D1 PRO 50 HA 0.04 0.12 0.44 -0.51 4.44 4.53 2g33D1 PRO 50 HB2 -0.12 -0.05 0.11 -0.04 2.28 2.19 2g33D1 PRO 50 HB3 -0.10 0.07 0.06 -0.04 2.02 2.01 2g33D1 PRO 50 HG2 -0.10 0.08 0.10 -0.04 2.03 2.07 2g33D1 PRO 50 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 2g33D1 PRO 50 HD2 0.08 0.06 0.23 -0.04 3.68 4.02 2g33D1 PRO 50 HD3 0.04 0.19 0.22 -0.04 3.65 4.07 2g33D1 HIS 51 H 0.10 0.16 -0.05 -0.55 8.41 8.08 2g33D1 HIS 51 HA 0.10 0.03 0.30 -0.75 4.63 4.31 2g33D1 HIS 51 HB2 -0.01 -0.04 0.02 -0.04 3.26 3.19 2g33D1 HIS 51 HB3 -0.16 0.06 -0.09 -0.04 3.20 2.98 2g33D1 HIS 51 HD2 0.11 0.03 0.03 -0.04 6.97 7.09 2g33D1 HIS 51 HE1 -0.22 0.01 -0.02 -0.04 7.75 7.48 2g33D1 HIS 52 H 0.20 0.07 -0.34 -0.55 8.41 7.81 2g33D1 HIS 52 HA -0.11 0.00 0.26 -0.75 4.63 4.03 2g33D1 HIS 52 HB2 0.00 0.01 0.02 -0.04 3.26 3.25 2g33D1 HIS 52 HB3 -0.04 0.10 -0.00 -0.04 3.20 3.22 2g33D1 HIS 52 HD2 -0.11 0.14 0.02 -0.04 6.97 6.97 2g33D1 HIS 52 HE1 -0.04 0.03 -0.09 -0.04 7.75 7.61 2g33D1 THR 53 H 0.13 0.33 -0.13 -0.55 8.28 8.06 2g33D1 THR 53 HA 0.02 -0.02 0.34 -0.75 4.39 3.97 2g33D1 THR 53 HB 0.01 0.12 0.20 -0.04 4.32 4.61 2g33D1 THR 53 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.06 2g33D1 ALA 54 H -0.05 0.63 -0.22 -0.55 8.40 8.22 2g33D1 ALA 54 HA -0.09 -0.06 0.33 -0.75 4.34 3.76 2g33D1 ALA 54 HB3 -0.31 0.01 0.11 -0.04 1.41 1.17 2g33D1 LEU 55 H -0.37 0.00 0.06 -0.55 8.37 7.51 2g33D1 LEU 55 HA -0.22 -0.06 0.35 -0.75 4.35 3.67 2g33D1 LEU 55 HB2 -0.15 0.18 0.17 -0.04 1.64 1.80 2g33D1 LEU 55 HB3 -0.12 -0.05 -0.01 -0.04 1.64 1.42 2g33D1 LEU 55 HG -0.23 -0.02 0.06 -0.04 1.64 1.40 2g33D1 LEU 55 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.44 2g33D1 LEU 55 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.60 2g33D1 ARG 56 H -0.07 0.34 -0.07 -0.55 8.46 8.11 2g33D1 ARG 56 HA -0.01 -0.06 0.39 -0.75 4.34 3.90 2g33D1 ARG 56 HB2 -0.02 0.12 0.12 -0.04 1.90 2.08 2g33D1 ARG 56 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2g33D1 ARG 56 HG2 -0.01 -0.11 0.05 -0.04 1.67 1.55 2g33D1 ARG 56 HG3 -0.03 0.41 -0.01 -0.04 1.67 2.00 2g33D1 ARG 56 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2g33D1 ARG 56 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 2g33D1 GLN 57 H -0.05 0.55 -0.05 -0.55 8.47 8.37 2g33D1 GLN 57 HA 0.00 -0.06 0.39 -0.75 4.36 3.95 2g33D1 GLN 57 HB2 -0.05 0.08 0.12 -0.04 2.15 2.25 2g33D1 GLN 57 HB3 -0.01 -0.10 0.06 -0.04 2.02 1.93 2g33D1 GLN 57 HG2 -0.04 0.28 0.20 -0.04 2.40 2.81 2g33D1 GLN 57 HG3 -0.04 -0.07 0.05 -0.04 2.39 2.29 2g33D1 GLN 57 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.88 2g33D1 GLN 57 HE22 -0.02 0.08 0.04 -0.04 7.69 7.74 2g33D1 ALA 58 H -0.09 0.68 -0.03 -0.55 8.40 8.42 2g33D1 ALA 58 HA -0.09 -0.02 0.48 -0.75 4.34 3.96 2g33D1 ALA 58 HB3 -0.27 -0.00 0.09 -0.04 1.41 1.19 2g33D1 ILE 59 H -0.02 0.43 -0.04 -0.55 8.25 8.07 2g33D1 ILE 59 HA 0.16 -0.01 0.35 -0.75 4.18 3.92 2g33D1 ILE 59 HB 0.05 0.13 0.10 -0.04 1.89 2.13 2g33D1 ILE 59 HG12 0.02 0.01 -0.04 -0.04 1.49 1.43 2g33D1 ILE 59 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.11 2g33D1 ILE 59 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.85 2g33D1 ILE 59 HD13 -0.06 -0.03 -0.23 -0.04 0.88 0.51 2g33D1 LEU 60 H 0.08 0.75 -0.10 -0.55 8.37 8.56 2g33D1 LEU 60 HA 0.10 -0.00 0.47 -0.75 4.35 4.17 2g33D1 LEU 60 HB2 0.05 0.12 0.09 -0.04 1.64 1.86 2g33D1 LEU 60 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2g33D1 LEU 60 HG 0.05 0.07 0.04 -0.04 1.64 1.76 2g33D1 LEU 60 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 2g33D1 LEU 60 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 2g33D1 ALA 61 H 0.14 0.64 -0.05 -0.55 8.40 8.58 2g33D1 ALA 61 HA 0.09 0.02 0.45 -0.75 4.34 4.14 2g33D1 ALA 61 HB3 0.20 0.02 0.14 -0.04 1.41 1.73 2g33D1 TRP 62 H 0.43 0.52 -0.42 -0.55 7.97 7.96 2g33D1 TRP 62 HA 0.06 0.01 0.58 -0.75 4.62 4.51 2g33D1 TRP 62 HB2 0.59 -0.03 0.05 -0.04 3.23 3.79 2g33D1 TRP 62 HB3 0.21 0.19 0.19 -0.04 3.23 3.78 2g33D1 TRP 62 HD1 0.08 0.11 -0.19 -0.04 7.22 7.18 2g33D1 TRP 62 HE1 0.06 -0.00 -0.07 -0.04 10.20 10.15 2g33D1 TRP 62 HE3 -0.22 0.04 -0.04 -0.04 7.59 7.33 2g33D1 TRP 62 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 2g33D1 TRP 62 HZ3 -0.12 -0.07 -0.08 -0.04 7.13 6.82 2g33D1 TRP 62 HH2 0.00 -0.04 -0.02 -0.04 7.19 7.09 2g33D1 GLY 63 H 0.25 0.79 0.20 -0.55 8.43 9.12 2g33D1 GLY 63 HA2 0.01 -0.03 0.50 -0.51 4.01 3.98 2g33D1 GLY 63 HA3 0.09 0.07 0.33 -0.51 4.01 4.00 2g33D1 ASP 64 H 0.01 0.42 -0.55 -0.55 8.40 7.74 2g33D1 ASP 64 HA -0.07 0.08 0.49 -0.75 4.63 4.38 2g33D1 ASP 64 HB2 -0.01 0.24 0.10 -0.04 2.71 3.00 2g33D1 ASP 64 HB3 -0.06 -0.07 0.04 -0.04 2.70 2.57 2g33D1 LEU 65 H -0.21 0.29 -0.55 -0.55 8.37 7.35 2g33D1 LEU 65 HA -0.20 0.12 0.74 -0.75 4.35 4.26 2g33D1 LEU 65 HB2 -0.73 0.20 0.25 -0.04 1.64 1.32 2g33D1 LEU 65 HB3 -0.44 -0.11 0.06 -0.04 1.64 1.11 2g33D1 LEU 65 HG -0.10 0.45 0.24 -0.04 1.64 2.19 2g33D1 LEU 65 HD13 -0.16 -0.04 -0.01 -0.04 0.93 0.68 2g33D1 LEU 65 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2g33D1 MET 66 H -0.55 0.64 0.13 -0.55 8.47 8.14 2g33D1 MET 66 HA -0.30 0.03 0.60 -0.75 4.52 4.10 2g33D1 MET 66 HB2 -0.39 0.10 0.12 -0.04 2.15 1.94 2g33D1 MET 66 HB3 -0.13 0.04 0.07 -0.04 2.03 1.96 2g33D1 MET 66 HG2 -0.25 -0.03 0.05 -0.04 2.63 2.36 2g33D1 MET 66 HG3 -0.89 -0.01 0.01 -0.04 2.56 1.63 2g33D1 MET 66 HE3 0.06 -0.00 0.01 -0.04 2.10 2.13 2g33D1 THR 67 H -0.16 0.08 -0.79 -0.55 8.28 6.86 2g33D1 THR 67 HA -0.04 0.13 0.62 -0.75 4.39 4.34 2g33D1 THR 67 HB -0.08 0.00 0.08 -0.04 4.32 4.27 2g33D1 THR 67 HG23 -0.06 -0.02 0.03 -0.04 1.22 1.13 2g33D1 LEU 68 H -0.13 -0.06 -0.72 -0.55 8.37 6.91 2g33D1 LEU 68 HA -0.08 0.15 0.66 -0.75 4.35 4.32 2g33D1 LEU 68 HB2 -0.13 0.18 0.18 -0.04 1.64 1.83 2g33D1 LEU 68 HB3 -0.12 -0.03 0.39 -0.04 1.64 1.84 2g33D1 LEU 68 HG 0.02 -0.06 -0.51 -0.04 1.64 1.04 2g33D1 LEU 68 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.81 2g33D1 LEU 68 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 2g33D1 ALA 69 H -0.11 1.21 0.32 -0.55 8.40 9.27 2g33D1 ALA 69 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 2g33D1 ALA 69 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.34 2g33D1 THR 70 H 0.01 0.17 -1.01 -0.55 8.28 6.90 2g33D1 THR 70 HA 0.04 0.08 0.78 -0.75 4.39 4.54 2g33D1 THR 70 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 2g33D1 THR 70 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 2g33D1 TRP 71 H 0.17 -0.42 -0.16 -0.55 7.97 7.01 2g33D1 TRP 71 HA -0.02 0.03 0.58 -0.75 4.62 4.45 2g33D1 TRP 71 HB2 -0.03 0.17 -0.09 -0.04 3.23 3.24 2g33D1 TRP 71 HB3 -0.03 0.11 0.02 -0.04 3.23 3.29 2g33D1 TRP 71 HD1 -0.02 0.05 0.11 -0.04 7.22 7.33 2g33D1 TRP 71 HE1 -0.01 -0.00 0.05 -0.04 10.20 10.19 2g33D1 TRP 71 HE3 -0.03 0.02 -0.16 -0.04 7.59 7.38 2g33D1 TRP 71 HZ2 -0.01 -0.00 0.03 -0.04 7.44 7.42 2g33D1 TRP 71 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 2g33D1 TRP 71 HH2 -0.01 -0.00 0.02 -0.04 7.19 7.15 2g33D1 VAL 72 H 0.12 -0.12 0.07 -0.55 8.24 7.76 2g33D1 VAL 72 HA 0.03 0.15 0.60 -0.75 4.13 4.16 2g33D1 VAL 72 HB 0.04 0.19 0.12 -0.04 2.12 2.43 2g33D1 VAL 72 HG13 0.03 -0.02 0.13 -0.04 0.97 1.07 2g33D1 VAL 72 HG23 0.13 0.02 -0.09 -0.04 0.95 0.97 2g33D1 GLY 73 H -0.02 -0.16 -0.14 -0.55 8.43 7.57 2g33D1 GLY 73 HA2 -0.05 0.33 0.89 -0.51 4.01 4.67 2g33D1 GLY 73 HA3 -0.03 0.01 0.27 -0.51 4.01 3.76 2g33D1 THR 74 H -0.13 -0.16 -0.26 -0.55 8.28 7.19 2g33D1 THR 74 HA -0.10 0.16 0.54 -0.75 4.39 4.23 2g33D1 THR 74 HB -0.32 -0.04 0.15 -0.04 4.32 4.07 2g33D1 THR 74 HG23 -0.15 0.01 -0.11 -0.04 1.22 0.93 2g33D1 ASN 75 H -0.57 0.27 -0.03 -0.55 8.53 7.66 2g33D1 ASN 75 HA -0.28 0.17 0.66 -0.75 4.76 4.55 2g33D1 ASN 75 HB2 -1.20 0.11 0.18 -0.04 2.88 1.92 2g33D1 ASN 75 HB3 -0.51 -0.02 0.21 -0.04 2.79 2.44 2g33D1 ASN 75 HD21 -0.36 0.01 0.02 -0.04 7.03 6.65 2g33D1 ASN 75 HD22 -1.90 0.06 0.09 -0.04 7.74 5.95 2g33D1 LEU 76 H -0.17 0.33 -0.94 -0.55 8.37 7.04 2g33D1 LEU 76 HA -0.11 -0.02 0.40 -0.75 4.35 3.87 2g33D1 LEU 76 HB2 -0.13 -0.01 -0.32 -0.04 1.64 1.14 2g33D1 LEU 76 HB3 -0.07 -0.07 -0.04 -0.04 1.64 1.42 2g33D1 LEU 76 HG -0.16 0.55 0.24 -0.04 1.64 2.23 2g33D1 LEU 76 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.82 2g33D1 LEU 76 HD23 -0.05 -0.05 0.08 -0.04 0.89 0.82 2g33D1 GLU 77 H -0.06 0.13 -0.00 -0.55 8.60 8.12 2g33D1 GLU 77 HA -0.04 0.15 0.65 -0.75 4.29 4.30 2g33D1 GLU 77 HB2 -0.03 0.02 0.17 -0.04 2.09 2.20 2g33D1 GLU 77 HB3 -0.05 0.10 -0.16 -0.04 1.99 1.84 2g33D1 GLU 77 HG2 -0.04 0.01 0.06 -0.04 2.34 2.33 2g33D1 GLU 77 HG3 -0.04 0.00 0.04 -0.04 2.34 2.30 2g33D1 ASP 78 H -0.04 0.05 -0.02 -0.55 8.40 7.84 2g33D1 ASP 78 HA -0.02 0.14 0.54 -0.75 4.63 4.53 2g33D1 ASP 78 HB2 -0.02 -0.01 0.21 -0.04 2.71 2.85 2g33D1 ASP 78 HB3 -0.02 0.01 0.13 -0.04 2.70 2.78 2g33D1 PRO 79 HA -0.01 0.28 0.63 -0.51 4.44 4.83 2g33D1 PRO 79 HB2 -0.01 -0.09 0.18 -0.04 2.28 2.32 2g33D1 PRO 79 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 2g33D1 PRO 79 HG2 -0.01 -0.16 -0.04 -0.04 2.03 1.78 2g33D1 PRO 79 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 2g33D1 PRO 79 HD2 -0.02 0.05 0.11 -0.04 3.68 3.78 2g33D1 PRO 79 HD3 -0.02 0.16 0.14 -0.04 3.65 3.90 2g33D1 ALA 80 H -0.01 0.19 0.10 -0.55 8.40 8.13 2g33D1 ALA 80 HA -0.01 0.19 0.57 -0.75 4.34 4.35 2g33D1 ALA 80 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 2g33D1 SER 81 H -0.01 0.21 -1.01 -0.55 8.46 7.11 2g33D1 SER 81 HA 0.00 0.15 0.97 -0.75 4.49 4.86 2g33D1 SER 81 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2g33D1 SER 81 HB3 -0.00 0.07 -0.16 -0.04 3.93 3.80 2g33D1 ARG 82 H -0.01 0.38 -0.03 -0.55 8.46 8.25 2g33D1 ARG 82 HA -0.01 0.12 0.59 -0.75 4.34 4.28 2g33D1 ARG 82 HB2 -0.02 0.41 0.23 -0.04 1.90 2.48 2g33D1 ARG 82 HB3 -0.03 -0.14 -0.00 -0.04 1.80 1.59 2g33D1 ARG 82 HG2 -0.01 -0.10 -0.04 -0.04 1.67 1.48 2g33D1 ARG 82 HG3 -0.01 -0.02 -0.22 -0.04 1.67 1.37 2g33D1 ARG 82 HD2 -0.04 0.15 0.23 -0.04 3.22 3.52 2g33D1 ARG 82 HD3 -0.04 -0.14 0.06 -0.04 3.22 3.05 2g33D1 ASP 83 H 0.00 -0.20 -0.62 -0.55 8.40 7.03 2g33D1 ASP 83 HA 0.01 0.22 0.69 -0.75 4.63 4.79 2g33D1 ASP 83 HB2 0.01 0.07 -0.09 -0.04 2.71 2.65 2g33D1 ASP 83 HB3 0.01 0.03 -0.03 -0.04 2.70 2.66 2g33D1 LEU 84 H 0.01 0.00 -0.13 -0.55 8.37 7.70 2g33D1 LEU 84 HA 0.03 0.14 0.47 -0.75 4.35 4.23 2g33D1 LEU 84 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 2g33D1 LEU 84 HB3 0.01 0.11 0.09 -0.04 1.64 1.81 2g33D1 LEU 84 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 2g33D1 LEU 84 HD13 0.03 0.02 0.03 -0.04 0.93 0.96 2g33D1 LEU 84 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2g33D1 VAL 85 H 0.02 0.22 -0.43 -0.55 8.24 7.50 2g33D1 VAL 85 HA 0.05 0.10 0.38 -0.75 4.13 3.91 2g33D1 VAL 85 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 2g33D1 VAL 85 HG13 0.02 0.04 0.04 -0.04 0.97 1.02 2g33D1 VAL 85 HG23 0.02 0.02 -0.12 -0.04 0.95 0.84 2g33D1 VAL 86 H 0.04 0.30 -0.43 -0.55 8.24 7.60 2g33D1 VAL 86 HA 0.05 -0.08 0.47 -0.75 4.13 3.81 2g33D1 VAL 86 HB 0.03 0.26 0.05 -0.04 2.12 2.43 2g33D1 VAL 86 HG13 0.03 -0.01 0.12 -0.04 0.97 1.07 2g33D1 VAL 86 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2g33D1 SER 87 H 0.08 0.57 -0.63 -0.55 8.46 7.92 2g33D1 SER 87 HA 0.05 0.18 0.69 -0.75 4.49 4.65 2g33D1 SER 87 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 2g33D1 SER 87 HB3 0.06 0.11 0.08 -0.04 3.93 4.14 2g33D1 TYR 88 H 0.15 -0.03 -0.17 -0.55 8.29 7.69 2g33D1 TYR 88 HA 0.01 0.19 0.75 -0.75 4.56 4.76 2g33D1 TYR 88 HB2 0.01 0.06 0.04 -0.04 3.06 3.13 2g33D1 TYR 88 HB3 0.00 0.16 0.16 -0.04 2.98 3.26 2g33D1 TYR 88 HD2 -0.00 0.07 0.03 -0.04 7.15 7.21 2g33D1 TYR 88 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.80 2g33D1 VAL 89 H 0.09 0.26 0.18 -0.55 8.24 8.22 2g33D1 VAL 89 HA -0.29 0.08 0.51 -0.75 4.13 3.68 2g33D1 VAL 89 HB 0.02 -0.08 0.27 -0.04 2.12 2.29 2g33D1 VAL 89 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.93 2g33D1 VAL 89 HG23 0.08 0.15 0.03 -0.04 0.95 1.17 2g33D1 ASN 90 H 0.02 0.32 0.07 -0.55 8.53 8.40 2g33D1 ASN 90 HA 0.06 -0.04 0.28 -0.75 4.76 4.32 2g33D1 ASN 90 HB2 0.05 0.22 0.11 -0.04 2.88 3.22 2g33D1 ASN 90 HB3 0.06 0.03 0.17 -0.04 2.79 3.01 2g33D1 ASN 90 HD21 0.12 -0.00 0.05 -0.04 7.03 7.15 2g33D1 ASN 90 HD22 0.10 0.02 0.06 -0.04 7.74 7.88 2g33D1 THR 91 H -0.07 0.01 -1.69 -0.55 8.28 5.99 2g33D1 THR 91 HA -0.00 0.24 0.87 -0.75 4.39 4.74 2g33D1 THR 91 HB 0.01 -0.06 -0.35 -0.04 4.32 3.87 2g33D1 THR 91 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 2g33D1 ASN 92 H -0.21 0.84 0.27 -0.55 8.53 8.88 2g33D1 ASN 92 HA -0.07 0.20 0.96 -0.75 4.76 5.11 2g33D1 ASN 92 HB2 0.00 -0.00 0.09 -0.04 2.88 2.92 2g33D1 ASN 92 HB3 -0.42 0.09 0.19 -0.04 2.79 2.61 2g33D1 ASN 92 HD21 0.13 -0.01 -0.00 -0.04 7.03 7.10 2g33D1 ASN 92 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.66 2g33D1 VAL 93 H -0.28 0.44 0.43 -0.55 8.24 8.28 2g33D1 VAL 93 HA -0.10 0.23 1.13 -0.75 4.13 4.64 2g33D1 VAL 93 HB -0.33 0.07 0.01 -0.04 2.12 1.83 2g33D1 VAL 93 HG13 -0.21 0.03 0.11 -0.04 0.97 0.87 2g33D1 VAL 93 HG23 -0.17 0.01 -0.08 -0.04 0.95 0.67 2g33D1 GLY 94 H -0.06 0.75 0.14 -0.55 8.43 8.71 2g33D1 GLY 94 HA2 0.15 0.05 0.29 -0.51 4.01 3.99 2g33D1 GLY 94 HA3 0.10 0.03 0.14 -0.51 4.01 3.77 2g33D1 LEU 95 H -0.05 -0.04 -1.11 -0.55 8.37 6.62 2g33D1 LEU 95 HA -0.09 0.17 0.43 -0.75 4.35 4.11 2g33D1 LEU 95 HB2 -0.05 0.14 -0.21 -0.04 1.64 1.48 2g33D1 LEU 95 HB3 -0.07 -0.02 -0.24 -0.04 1.64 1.27 2g33D1 LEU 95 HG -0.14 0.01 -0.04 -0.04 1.64 1.43 2g33D1 LEU 95 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2g33D1 LEU 95 HD23 -0.11 0.00 -0.22 -0.04 0.89 0.53 2g33D1 LYS 96 H -0.03 0.19 -0.05 -0.55 8.42 7.98 2g33D1 LYS 96 HA -0.11 0.03 0.37 -0.75 4.32 3.86 2g33D1 LYS 96 HB2 0.06 -0.05 0.13 -0.04 1.87 1.96 2g33D1 LYS 96 HB3 -0.00 0.05 0.15 -0.04 1.79 1.95 2g33D1 LYS 96 HG2 0.03 0.04 0.25 -0.04 1.46 1.73 2g33D1 LYS 96 HG3 0.24 0.05 -0.03 -0.04 1.46 1.68 2g33D1 LYS 96 HD2 0.10 -0.01 0.02 -0.04 1.69 1.77 2g33D1 LYS 96 HD3 0.18 -0.03 -0.02 -0.04 1.68 1.77 2g33D1 LYS 96 HE2 0.05 -0.04 0.06 -0.04 2.99 3.01 2g33D1 LYS 96 HE3 0.03 0.08 0.08 -0.04 2.99 3.15 2g33D1 PHE 97 H 0.15 0.49 -0.53 -0.55 8.34 7.89 2g33D1 PHE 97 HA -0.10 0.07 0.57 -0.75 4.62 4.41 2g33D1 PHE 97 HB2 -0.07 0.04 -0.07 -0.04 3.15 3.02 2g33D1 PHE 97 HB3 -0.41 -0.00 -0.11 -0.04 3.06 2.50 2g33D1 PHE 97 HD2 -0.03 -0.04 -0.17 -0.04 7.28 7.01 2g33D1 PHE 97 HE2 0.17 0.05 -0.05 -0.04 7.38 7.51 2g33D1 PHE 97 HZ 0.10 0.03 -0.05 -0.04 7.32 7.36 2g33D1 ARG 98 H -0.09 0.30 -0.43 -0.55 8.46 7.69 2g33D1 ARG 98 HA -0.10 0.00 0.55 -0.75 4.34 4.03 2g33D1 ARG 98 HB2 -0.14 0.10 0.30 -0.04 1.90 2.12 2g33D1 ARG 98 HB3 -0.08 -0.02 -0.05 -0.04 1.80 1.60 2g33D1 ARG 98 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 2g33D1 ARG 98 HG3 -0.06 0.04 0.07 -0.04 1.67 1.67 2g33D1 ARG 98 HD2 0.06 0.33 -0.26 -0.04 3.22 3.31 2g33D1 ARG 98 HD3 0.03 -0.29 -0.11 -0.04 3.22 2.81 2g33D1 GLN 99 H -0.34 0.65 -0.03 -0.55 8.47 8.20 2g33D1 GLN 99 HA -0.96 0.04 0.25 -0.75 4.36 2.94 2g33D1 GLN 99 HB2 -0.24 0.05 0.20 -0.04 2.15 2.12 2g33D1 GLN 99 HB3 -0.19 -0.06 0.09 -0.04 2.02 1.82 2g33D1 GLN 99 HG2 -0.97 0.03 -0.01 -0.04 2.40 1.41 2g33D1 GLN 99 HG3 -0.80 0.09 -0.05 -0.04 2.39 1.59 2g33D1 GLN 99 HE21 -0.11 -0.06 -0.12 -0.04 6.97 6.63 2g33D1 GLN 99 HE22 -0.14 0.11 -0.09 -0.04 7.69 7.52 2g33D1 LEU 100 H -0.05 0.29 0.01 -0.55 8.37 8.06 2g33D1 LEU 100 HA 0.06 -0.05 0.25 -0.75 4.35 3.86 2g33D1 LEU 100 HB2 -0.08 0.01 0.13 -0.04 1.64 1.66 2g33D1 LEU 100 HB3 -0.19 -0.01 0.09 -0.04 1.64 1.50 2g33D1 LEU 100 HG -0.06 -0.05 -0.09 -0.04 1.64 1.40 2g33D1 LEU 100 HD13 -0.26 -0.00 -0.02 -0.04 0.93 0.61 2g33D1 LEU 100 HD23 -0.18 0.04 -0.30 -0.04 0.89 0.41 2g33D1 LEU 101 H -0.12 0.16 -0.44 -0.55 8.37 7.41 2g33D1 LEU 101 HA -0.05 -0.12 0.24 -0.75 4.35 3.67 2g33D1 LEU 101 HB2 -0.14 0.65 0.13 -0.04 1.64 2.23 2g33D1 LEU 101 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2g33D1 LEU 101 HG -0.15 -0.12 0.01 -0.04 1.64 1.34 2g33D1 LEU 101 HD13 -0.35 -0.03 -0.01 -0.04 0.93 0.50 2g33D1 LEU 101 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 2g33D1 TRP 102 H 0.26 0.68 -0.07 -0.55 7.97 8.31 2g33D1 TRP 102 HA -0.01 -0.09 0.34 -0.75 4.62 4.10 2g33D1 TRP 102 HB2 0.08 -0.00 0.13 -0.04 3.23 3.39 2g33D1 TRP 102 HB3 0.12 0.09 0.21 -0.04 3.23 3.60 2g33D1 TRP 102 HD1 -0.04 -0.03 -0.04 -0.04 7.22 7.07 2g33D1 TRP 102 HE1 -0.18 -0.01 -0.06 -0.04 10.20 9.91 2g33D1 TRP 102 HE3 0.11 -0.03 -0.01 -0.04 7.59 7.62 2g33D1 TRP 102 HZ2 -0.56 -0.00 -0.05 -0.04 7.44 6.78 2g33D1 TRP 102 HZ3 -0.16 -0.03 -0.03 -0.04 7.13 6.86 2g33D1 TRP 102 HH2 -0.61 -0.01 -0.04 -0.04 7.19 6.49 2g33D1 PHE 103 H 0.57 0.28 -0.06 -0.55 8.34 8.58 2g33D1 PHE 103 HA -0.86 -0.06 0.31 -0.75 4.62 3.25 2g33D1 PHE 103 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.08 2g33D1 PHE 103 HB3 -0.31 0.11 0.10 -0.04 3.06 2.92 2g33D1 PHE 103 HD2 -0.89 -0.00 -0.02 -0.04 7.28 6.33 2g33D1 PHE 103 HE2 -0.71 -0.01 -0.03 -0.04 7.38 6.59 2g33D1 PHE 103 HZ -0.14 0.03 -0.01 -0.04 7.32 7.16 2g33D1 HIS 104 H -0.26 0.21 -0.13 -0.55 8.41 7.69 2g33D1 HIS 104 HA -0.59 -0.11 0.29 -0.75 4.63 3.46 2g33D1 HIS 104 HB2 -0.17 0.17 0.12 -0.04 3.26 3.34 2g33D1 HIS 104 HB3 -0.21 -0.04 -0.03 -0.04 3.20 2.87 2g33D1 HIS 104 HD2 -0.07 0.11 -0.16 -0.04 6.97 6.81 2g33D1 HIS 104 HE1 -0.58 -0.02 -0.02 -0.04 7.75 7.08 2g33D1 ILE 105 H -0.09 0.26 0.03 -0.55 8.25 7.90 2g33D1 ILE 105 HA -0.13 -0.04 0.31 -0.75 4.18 3.56 2g33D1 ILE 105 HB -0.14 0.07 0.06 -0.04 1.89 1.84 2g33D1 ILE 105 HG12 -0.04 -0.13 0.07 -0.04 1.49 1.35 2g33D1 ILE 105 HG13 -0.04 0.35 0.19 -0.04 1.21 1.66 2g33D1 ILE 105 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 2g33D1 ILE 105 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 2g33D1 SER 106 H -0.53 0.50 -0.36 -0.55 8.46 7.52 2g33D1 SER 106 HA -0.12 0.01 0.36 -0.75 4.49 3.98 2g33D1 SER 106 HB2 -0.89 -0.05 0.17 -0.04 3.95 3.14 2g33D1 SER 106 HB3 -0.72 -0.07 0.00 -0.04 3.93 3.10 2g33D1 ALA 107 H -0.60 0.39 0.08 -0.55 8.40 7.72 2g33D1 ALA 107 HA -0.16 -0.00 -0.03 -0.75 4.34 3.39 2g33D1 ALA 107 HB3 -0.49 -0.03 0.01 -0.04 1.41 0.85 2g33D1 LEU 108 H -0.28 0.56 -1.06 -0.55 8.37 7.04 2g33D1 LEU 108 HA -0.28 -0.05 0.47 -0.75 4.35 3.73 2g33D1 LEU 108 HB2 -0.29 0.01 -0.23 -0.04 1.64 1.08 2g33D1 LEU 108 HB3 -0.19 0.07 -0.00 -0.04 1.64 1.48 2g33D1 LEU 108 HG -0.35 -0.00 0.05 -0.04 1.64 1.30 2g33D1 LEU 108 HD13 -0.46 -0.07 -0.20 -0.04 0.93 0.17 2g33D1 LEU 108 HD23 -0.87 -0.01 -0.07 -0.04 0.89 -0.10 2g33D1 THR 109 H 0.02 0.33 -0.19 -0.55 8.28 7.89 2g33D1 THR 109 HA -0.13 0.08 0.69 -0.75 4.39 4.27 2g33D1 THR 109 HB -0.15 -0.03 0.01 -0.04 4.32 4.11 2g33D1 THR 109 HG23 -0.15 -0.02 0.10 -0.04 1.22 1.12 2g33D1 PHE 110 H 0.09 -0.04 0.04 -0.55 8.34 7.88 2g33D1 PHE 110 HA -0.05 0.22 0.83 -0.75 4.62 4.87 2g33D1 PHE 110 HB2 -0.12 -0.06 -0.28 -0.04 3.15 2.65 2g33D1 PHE 110 HB3 -0.03 -0.00 0.01 -0.04 3.06 2.99 2g33D1 PHE 110 HD2 -0.05 0.24 -0.12 -0.04 7.28 7.30 2g33D1 PHE 110 HE2 -0.00 0.04 -0.14 -0.04 7.38 7.23 2g33D1 PHE 110 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2g33D1 GLY 111 H -0.05 0.31 0.04 -0.55 8.43 8.18 2g33D1 GLY 111 HA2 -0.04 0.03 0.48 -0.51 4.01 3.96 2g33D1 GLY 111 HA3 -0.00 0.04 0.39 -0.51 4.01 3.93 2g33D1 ARG 112 H -0.06 0.21 0.17 -0.55 8.46 8.22 2g33D1 ARG 112 HA -0.13 0.05 0.39 -0.75 4.34 3.89 2g33D1 ARG 112 HB2 0.12 0.08 0.02 -0.04 1.90 2.09 2g33D1 ARG 112 HB3 0.13 0.03 0.14 -0.04 1.80 2.07 2g33D1 ARG 112 HG2 0.06 -0.03 0.19 -0.04 1.67 1.84 2g33D1 ARG 112 HG3 0.08 -0.09 0.10 -0.04 1.67 1.72 2g33D1 ARG 112 HD2 0.38 0.00 0.07 -0.04 3.22 3.63 2g33D1 ARG 112 HD3 0.13 0.03 0.06 -0.04 3.22 3.40 2g33D1 GLU 113 H 0.04 0.09 -0.14 -0.55 8.60 8.03 2g33D1 GLU 113 HA 0.05 0.04 0.38 -0.75 4.29 4.00 2g33D1 GLU 113 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 2g33D1 GLU 113 HB3 0.04 0.07 0.00 -0.04 1.99 2.06 2g33D1 GLU 113 HG2 0.04 -0.06 0.07 -0.04 2.34 2.35 2g33D1 GLU 113 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2g33D1 THR 114 H 0.03 0.07 -0.11 -0.55 8.28 7.72 2g33D1 THR 114 HA 0.05 -0.03 0.32 -0.75 4.39 3.97 2g33D1 THR 114 HB 0.07 0.85 0.35 -0.04 4.32 5.55 2g33D1 THR 114 HG23 0.10 -0.04 0.04 -0.04 1.22 1.28 2g33D1 VAL 115 H 0.01 0.35 -0.69 -0.55 8.24 7.36 2g33D1 VAL 115 HA 0.04 0.08 0.47 -0.75 4.13 3.97 2g33D1 VAL 115 HB -0.10 0.21 0.24 -0.04 2.12 2.43 2g33D1 VAL 115 HG13 -0.20 -0.03 -0.27 -0.04 0.97 0.42 2g33D1 VAL 115 HG23 -0.23 0.03 -0.25 -0.04 0.95 0.45 2g33D1 LEU 116 H 0.04 0.57 0.20 -0.55 8.37 8.64 2g33D1 LEU 116 HA 0.07 -0.03 0.49 -0.75 4.35 4.13 2g33D1 LEU 116 HB2 0.06 0.04 0.15 -0.04 1.64 1.85 2g33D1 LEU 116 HB3 0.06 -0.02 0.08 -0.04 1.64 1.72 2g33D1 LEU 116 HG 0.07 0.13 0.02 -0.04 1.64 1.82 2g33D1 LEU 116 HD13 0.09 0.01 -0.05 -0.04 0.93 0.95 2g33D1 LEU 116 HD23 0.13 -0.05 0.03 -0.04 0.89 0.95 2g33D1 GLU 117 H 0.07 0.50 -0.18 -0.55 8.60 8.45 2g33D1 GLU 117 HA 0.08 -0.05 0.26 -0.75 4.29 3.82 2g33D1 GLU 117 HB2 0.07 0.16 -0.04 -0.04 2.09 2.24 2g33D1 GLU 117 HB3 0.06 -0.02 0.09 -0.04 1.99 2.08 2g33D1 GLU 117 HG2 0.05 -0.04 0.02 -0.04 2.34 2.34 2g33D1 GLU 117 HG3 0.06 -0.01 0.04 -0.04 2.34 2.38 2g33D1 TYR 118 H 0.19 0.62 -1.31 -0.55 8.29 7.24 2g33D1 TYR 118 HA 0.08 0.06 0.61 -0.75 4.56 4.56 2g33D1 TYR 118 HB2 0.01 0.04 0.17 -0.04 3.06 3.24 2g33D1 TYR 118 HB3 0.05 -0.13 0.29 -0.04 2.98 3.15 2g33D1 TYR 118 HD2 0.05 -0.01 -0.32 -0.04 7.15 6.82 2g33D1 TYR 118 HE2 -0.10 -0.09 -0.12 -0.04 6.85 6.50 2g33D1 LEU 119 H 0.30 0.00 0.21 -0.55 8.37 8.33 2g33D1 LEU 119 HA 0.34 -0.01 0.37 -0.75 4.35 4.30 2g33D1 LEU 119 HB2 0.02 0.00 0.21 -0.04 1.64 1.84 2g33D1 LEU 119 HB3 -0.12 0.03 0.07 -0.04 1.64 1.58 2g33D1 LEU 119 HG 0.07 -0.01 0.09 -0.04 1.64 1.75 2g33D1 LEU 119 HD13 0.10 -0.02 0.11 -0.04 0.93 1.08 2g33D1 LEU 119 HD23 -0.05 -0.00 0.06 -0.04 0.89 0.85 2g33D1 VAL 120 H 0.14 0.54 -0.15 -0.55 8.24 8.21 2g33D1 VAL 120 HA 0.20 -0.01 0.31 -0.75 4.13 3.87 2g33D1 VAL 120 HB 0.12 0.03 -0.04 -0.04 2.12 2.18 2g33D1 VAL 120 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.93 2g33D1 VAL 120 HG23 0.08 0.22 -0.15 -0.04 0.95 1.07 2g33D1 SER 121 H 0.15 0.29 -0.29 -0.55 8.46 8.06 2g33D1 SER 121 HA 0.12 -0.04 0.31 -0.75 4.49 4.13 2g33D1 SER 121 HB2 0.03 0.11 0.18 -0.04 3.95 4.23 2g33D1 SER 121 HB3 0.04 -0.09 0.07 -0.04 3.93 3.91 2g33D1 PHE 122 H 0.40 0.55 -0.18 -0.55 8.34 8.55 2g33D1 PHE 122 HA 0.25 0.01 0.54 -0.75 4.62 4.66 2g33D1 PHE 122 HB2 0.34 0.02 -0.02 -0.04 3.15 3.46 2g33D1 PHE 122 HB3 0.36 0.03 0.08 -0.04 3.06 3.49 2g33D1 PHE 122 HD2 0.19 0.01 -0.12 -0.04 7.28 7.32 2g33D1 PHE 122 HE2 0.01 0.04 -0.02 -0.04 7.38 7.36 2g33D1 PHE 122 HZ -0.04 0.02 -0.02 -0.04 7.32 7.25 2g33D1 GLY 123 H 0.55 1.07 0.08 -0.55 8.43 9.58 2g33D1 GLY 123 HA2 0.29 -0.05 0.29 -0.51 4.01 4.03 2g33D1 GLY 123 HA3 0.60 0.00 0.36 -0.51 4.01 4.46 2g33D1 VAL 124 H 0.16 0.22 -1.46 -0.55 8.24 6.61 2g33D1 VAL 124 HA -0.00 0.07 0.67 -0.75 4.13 4.11 2g33D1 VAL 124 HB 0.10 0.18 0.02 -0.04 2.12 2.38 2g33D1 VAL 124 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2g33D1 VAL 124 HG23 0.10 0.00 -0.35 -0.04 0.95 0.66 2g33D1 TRP 125 H 0.16 0.35 0.28 -0.55 7.97 8.21 2g33D1 TRP 125 HA -0.12 0.03 0.38 -0.75 4.62 4.16 2g33D1 TRP 125 HB2 -0.21 0.02 0.20 -0.04 3.23 3.20 2g33D1 TRP 125 HB3 -0.65 -0.02 0.18 -0.04 3.23 2.70 2g33D1 TRP 125 HD1 -0.09 -0.06 0.07 -0.04 7.22 7.10 2g33D1 TRP 125 HE1 -0.07 0.22 0.07 -0.04 10.20 10.38 2g33D1 TRP 125 HE3 -0.61 -0.03 -0.25 -0.04 7.59 6.66 2g33D1 TRP 125 HZ2 -0.06 0.23 -0.44 -0.04 7.44 7.13 2g33D1 TRP 125 HZ3 -0.12 -0.06 -0.05 -0.04 7.13 6.87 2g33D1 TRP 125 HH2 -0.06 -0.02 -0.07 -0.04 7.19 7.00 2g33D1 ILE 126 H -0.01 0.29 -0.35 -0.55 8.25 7.63 2g33D1 ILE 126 HA -0.19 0.21 0.74 -0.75 4.18 4.18 2g33D1 ILE 126 HB 0.10 -0.03 -0.01 -0.04 1.89 1.92 2g33D1 ILE 126 HG12 -0.01 0.01 -0.45 -0.04 1.49 1.00 2g33D1 ILE 126 HG13 0.06 -0.02 -0.03 -0.04 1.21 1.18 2g33D1 ILE 126 HG23 0.10 0.06 -0.03 -0.04 0.93 1.03 2g33D1 ILE 126 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.91 2g33D1 ARG 127 H -0.06 0.05 -0.19 -0.55 8.46 7.71 2g33D1 ARG 127 HA -0.08 -0.02 0.22 -0.75 4.34 3.71 2g33D1 ARG 127 HB2 -0.08 0.07 0.05 -0.04 1.90 1.90 2g33D1 ARG 127 HB3 -0.09 -0.08 0.15 -0.04 1.80 1.75 2g33D1 ARG 127 HG2 -0.13 -0.11 -0.07 -0.04 1.67 1.32 2g33D1 ARG 127 HG3 -0.22 0.18 0.05 -0.04 1.67 1.65 2g33D1 ARG 127 HD2 -0.17 -0.06 0.01 -0.04 3.22 2.97 2g33D1 ARG 127 HD3 -0.10 -0.01 0.00 -0.04 3.22 3.08 2g33D1 THR 128 H -0.18 0.11 -2.05 -0.55 8.28 5.62 2g33D1 THR 128 HA -0.10 0.02 0.69 -0.75 4.39 4.25 2g33D1 THR 128 HB -0.33 0.22 -0.04 -0.04 4.32 4.13 2g33D1 THR 128 HG23 -0.16 -0.03 -0.30 -0.04 1.22 0.68 2g33D1 PRO 129 HA -0.13 0.09 0.38 -0.51 4.44 4.27 2g33D1 PRO 129 HB2 -0.16 -0.06 0.08 -0.04 2.28 2.09 2g33D1 PRO 129 HB3 -0.17 -0.04 0.06 -0.04 2.02 1.83 2g33D1 PRO 129 HG2 -0.08 -0.03 0.09 -0.04 2.03 1.97 2g33D1 PRO 129 HG3 -0.09 0.04 0.08 -0.04 2.03 2.02 2g33D1 PRO 129 HD2 -0.05 0.04 0.18 -0.04 3.68 3.81 2g33D1 PRO 129 HD3 -0.08 0.39 0.30 -0.04 3.65 4.22 2g33D1 PRO 130 HA -0.16 0.17 0.43 -0.51 4.44 4.36 2g33D1 PRO 130 HB2 -0.11 -0.15 0.16 -0.04 2.28 2.14 2g33D1 PRO 130 HB3 -0.09 0.05 0.08 -0.04 2.02 2.02 2g33D1 PRO 130 HG2 -0.08 -0.02 0.09 -0.04 2.03 1.98 2g33D1 PRO 130 HG3 -0.10 0.10 0.13 -0.04 2.03 2.13 2g33D1 PRO 130 HD2 -0.13 0.03 0.15 -0.04 3.68 3.69 2g33D1 PRO 130 HD3 -0.12 0.20 0.19 -0.04 3.65 3.88 2g33D1 ALA 131 H -0.15 0.03 -0.00 -0.55 8.40 7.73 2g33D1 ALA 131 HA -0.03 0.07 0.45 -0.75 4.34 4.08 2g33D1 ALA 131 HB3 -0.14 -0.02 0.08 -0.04 1.41 1.29 2g33D1 TYR 132 H -0.06 0.15 -0.20 -0.55 8.29 7.63 2g33D1 TYR 132 HA -0.08 0.05 0.55 -0.75 4.56 4.33 2g33D1 TYR 132 HB2 -0.10 0.10 0.01 -0.04 3.06 3.04 2g33D1 TYR 132 HB3 -0.08 -0.04 0.10 -0.04 2.98 2.91 2g33D1 TYR 132 HD2 -0.05 0.04 -0.29 -0.04 7.15 6.80 2g33D1 TYR 132 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 2g33D1 ARG 133 H -0.09 0.35 -0.46 -0.55 8.46 7.70 2g33D1 ARG 133 HA -0.33 0.05 0.64 -0.75 4.34 3.95 2g33D1 ARG 133 HB2 -0.36 0.07 -0.13 -0.04 1.90 1.44 2g33D1 ARG 133 HB3 -0.34 0.01 0.09 -0.04 1.80 1.52 2g33D1 ARG 133 HG2 -1.33 0.03 0.02 -0.04 1.67 0.36 2g33D1 ARG 133 HG3 -1.14 0.12 0.17 -0.04 1.67 0.78 2g33D1 ARG 133 HD2 -0.61 -0.13 0.03 -0.04 3.22 2.47 2g33D1 ARG 133 HD3 -1.66 -0.10 0.07 -0.04 3.22 1.48 2g33D1 PRO 134 HA 0.03 0.02 0.42 -0.51 4.44 4.40 2g33D1 PRO 134 HB2 0.49 0.25 0.01 -0.04 2.28 2.98 2g33D1 PRO 134 HB3 0.15 -0.11 0.12 -0.04 2.02 2.14 2g33D1 PRO 134 HG2 0.14 -0.03 0.09 -0.04 2.03 2.19 2g33D1 PRO 134 HG3 0.01 0.00 0.07 -0.04 2.03 2.06 2g33D1 PRO 134 HD2 -0.70 0.13 0.22 -0.04 3.68 3.29 2g33D1 PRO 134 HD3 -0.28 0.20 0.30 -0.04 3.65 3.83 2g33D1 PRO 135 HA 0.10 0.10 0.48 -0.51 4.44 4.61 2g33D1 PRO 135 HB2 0.06 -0.02 0.05 -0.04 2.28 2.33 2g33D1 PRO 135 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 2g33D1 PRO 135 HG2 0.08 -0.25 0.20 -0.04 2.03 2.02 2g33D1 PRO 135 HG3 0.05 0.02 0.12 -0.04 2.03 2.17 2g33D1 PRO 135 HD2 0.09 0.10 0.23 -0.04 3.68 4.06 2g33D1 PRO 135 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 2g33D1 ASN 136 H 0.12 0.04 0.05 -0.55 8.53 8.19 2g33D1 ASN 136 HA 0.04 0.10 0.60 -0.75 4.76 4.75 2g33D1 ASN 136 HB2 -0.03 0.03 0.08 -0.04 2.88 2.92 2g33D1 ASN 136 HB3 0.02 -0.06 0.06 -0.04 2.79 2.77 2g33D1 ASN 136 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.84 2g33D1 ASN 136 HD22 -0.04 0.12 -0.09 -0.04 7.74 7.69 2g33D1 ALA 137 H -0.24 0.05 0.11 -0.55 8.40 7.78 2g33D1 ALA 137 HA -1.48 0.24 0.76 -0.75 4.34 3.11 2g33D1 ALA 137 HB3 -1.15 0.01 0.04 -0.04 1.41 0.27 2g33D1 PRO 138 HA -0.21 0.10 0.74 -0.51 4.44 4.56 2g33D1 PRO 138 HB2 -0.34 0.04 0.01 -0.04 2.28 1.95 2g33D1 PRO 138 HB3 -0.18 0.04 0.03 -0.04 2.02 1.87 2g33D1 PRO 138 HG2 0.07 -0.01 0.06 -0.04 2.03 2.11 2g33D1 PRO 138 HG3 -0.08 0.04 -0.05 -0.04 2.03 1.90 2g33D1 PRO 138 HD2 -0.99 0.10 0.21 -0.04 3.68 2.95 2g33D1 PRO 138 HD3 -1.09 0.19 0.13 -0.04 3.65 2.84 2g33D1 ILE 139 H -0.16 0.20 0.16 -0.55 8.25 7.91 2g33D1 ILE 139 HA 0.12 0.17 0.63 -0.75 4.18 4.34 2g33D1 ILE 139 HB -0.01 0.02 -0.11 -0.04 1.89 1.75 2g33D1 ILE 139 HG12 -0.01 0.06 -0.16 -0.04 1.49 1.34 2g33D1 ILE 139 HG13 -0.10 -0.18 -1.74 -0.04 1.21 -0.86 2g33D1 ILE 139 HG23 0.07 -0.14 0.10 -0.04 0.93 0.92 2g33D1 ILE 139 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.60 2g33D1 LEU 140 H 0.11 0.15 0.08 -0.55 8.37 8.16 2g33D1 LEU 140 HA 0.09 0.06 0.55 -0.75 4.35 4.29 2g33D1 LEU 140 HB2 -0.13 0.00 0.15 -0.04 1.64 1.63 2g33D1 LEU 140 HB3 -0.82 0.05 -0.03 -0.04 1.64 0.80 2g33D1 LEU 140 HG 0.35 -0.14 -0.03 -0.04 1.64 1.77 2g33D1 LEU 140 HD13 -0.12 0.01 -0.00 -0.04 0.93 0.77 2g33D1 LEU 140 HD23 -0.38 0.02 -0.10 -0.04 0.89 0.39 2g33D1 SER 141 H 0.11 0.26 0.24 -0.55 8.46 8.53 2g33D1 SER 141 HA 0.11 0.15 0.76 -0.75 4.49 4.75 2g33D1 SER 141 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 2g33D1 SER 141 HB3 0.03 0.07 0.05 -0.04 3.93 4.05 2g33D1 THR 142 H 0.12 0.29 0.07 -0.55 8.28 8.22 2g33D1 THR 142 HA 0.02 0.14 0.70 -0.75 4.39 4.50 2g33D1 THR 142 HB -0.06 -0.01 0.23 -0.04 4.32 4.44 2g33D1 THR 142 HG23 -0.27 0.00 0.02 -0.04 1.22 0.94 2g33D1 LEU 143 H 0.05 0.33 -1.55 -0.55 8.37 6.65 2g33D1 LEU 143 HA 0.03 0.07 0.17 -0.75 4.35 3.86 2g33D1 LEU 143 HB2 0.01 0.02 -0.32 -0.04 1.64 1.31 2g33D1 LEU 143 HB3 0.01 -0.02 0.09 -0.04 1.64 1.67 2g33D1 LEU 143 HG 0.01 -0.00 0.06 -0.04 1.64 1.67 2g33D1 LEU 143 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 2g33D1 LEU 143 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2g33D1 PRO 144 HA 0.01 0.08 0.49 -0.51 4.44 4.51 2g33D1 PRO 144 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2g33D1 PRO 144 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2g33D1 PRO 144 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 2g33D1 PRO 144 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 2g33D1 PRO 144 HD2 0.04 -0.12 -0.50 -0.04 3.68 3.06 2g33D1 PRO 144 HD3 0.01 0.38 -0.14 -0.04 3.65 3.86 2g33D1 GLU 145 H 0.01 0.26 0.21 -0.55 8.60 8.52 2g33D1 GLU 145 HA 0.01 0.10 0.38 -0.75 4.29 4.03 2g33D1 GLU 145 HB2 0.01 0.19 -0.00 -0.04 2.09 2.24 2g33D1 GLU 145 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 2g33D1 GLU 145 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 2g33D1 GLU 145 HG3 0.00 -0.41 0.18 -0.04 2.34 2.07 2g33D1 THR 146 H 0.00 0.14 0.04 -0.55 8.28 7.92 2g33D1 THR 146 HA 0.00 0.22 0.63 -0.75 4.39 4.49 2g33D1 THR 146 HB 0.00 0.02 0.08 -0.04 4.32 4.38 2g33D1 THR 146 HG23 0.00 0.01 0.04 -0.04 1.22 1.23