============================================================================= 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 0.840 182.387 110.219 130.129 -99.200 -91.000 PHE 9 1.000 178.521 104.782 133.658 -99.200 -91.000 PHE 18 1.000 178.718 115.909 119.786 -99.200 -91.000 PHE 23 1.000 175.730 122.586 129.011 -99.200 -91.000 PHE 24 1.000 180.317 120.319 130.279 -99.200 -91.000 TYR 38 0.840 170.169 112.766 143.635 -99.200 -91.000 HIS 47 0.900 176.609 98.249 145.819 -99.200 -91.000 HIS 51 0.900 174.619 106.379 135.431 -99.200 -91.000 HIS 52 0.900 172.669 105.562 142.609 -99.200 -91.000 TRP 62 1.040 186.216 119.225 143.901 -99.200 -91.000 TRP6 62 1.020 187.012 120.604 142.148 -99.200 -91.000 TRP 71 1.040 199.493 120.392 152.883 -99.200 -91.000 TRP6 71 1.020 201.165 120.359 151.196 -99.200 -91.000 TYR 88 0.840 196.505 121.693 135.229 -99.200 -91.000 PHE 97 1.000 187.624 115.554 139.122 -99.200 -91.000 TRP 102 1.040 175.242 118.292 133.323 -99.200 -91.000 TRP6 102 1.020 175.449 117.304 131.204 -99.200 -91.000 PHE 103 1.000 177.515 110.837 132.014 -99.200 -91.000 HIS 104 0.900 178.387 109.332 136.389 -99.200 -91.000 PHE 110 1.000 166.563 115.244 133.989 -99.200 -91.000 TYR 118 0.840 170.641 117.998 126.870 -99.200 -91.000 PHE 122 1.000 174.345 121.781 123.662 -99.200 -91.000 TRP 125 1.040 170.351 125.373 119.923 -99.200 -91.000 TRP6 125 1.020 171.972 126.725 120.962 -99.200 -91.000 TYR 132 0.840 169.799 129.630 108.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g33A1 MET 1 HA 0.01 -0.08 0.18 -0.75 4.52 3.88 2g33A1 MET 1 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.09 2g33A1 MET 1 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 2g33A1 MET 1 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.54 2g33A1 MET 1 HG3 0.01 0.01 -0.50 -0.04 2.56 2.04 2g33A1 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2g33A1 ASP 2 H 0.01 0.09 0.07 -0.55 8.40 8.02 2g33A1 ASP 2 HA 0.02 0.03 0.48 -0.75 4.63 4.40 2g33A1 ASP 2 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2g33A1 ASP 2 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 2g33A1 ILE 3 H 0.02 0.22 0.13 -0.55 8.25 8.08 2g33A1 ILE 3 HA 0.01 0.03 0.58 -0.75 4.18 4.06 2g33A1 ILE 3 HB 0.01 -0.02 0.00 -0.04 1.89 1.84 2g33A1 ILE 3 HG12 0.02 0.09 -0.05 -0.04 1.49 1.50 2g33A1 ILE 3 HG13 0.03 -0.01 0.21 -0.04 1.21 1.40 2g33A1 ILE 3 HG23 0.01 -0.00 -0.45 -0.04 0.93 0.44 2g33A1 ILE 3 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2g33A1 ASP 4 H 0.03 0.13 0.12 -0.55 8.40 8.13 2g33A1 ASP 4 HA 0.08 0.21 0.66 -0.75 4.63 4.83 2g33A1 ASP 4 HB2 0.04 0.07 0.20 -0.04 2.71 2.97 2g33A1 ASP 4 HB3 0.07 -0.10 0.24 -0.04 2.70 2.86 2g33A1 PRO 5 HA 0.00 0.14 0.42 -0.51 4.44 4.50 2g33A1 PRO 5 HB2 -0.40 0.00 0.01 -0.04 2.28 1.85 2g33A1 PRO 5 HB3 -0.10 0.07 0.15 -0.04 2.02 2.10 2g33A1 PRO 5 HG2 0.11 0.05 0.12 -0.04 2.03 2.28 2g33A1 PRO 5 HG3 0.05 0.14 0.13 -0.04 2.03 2.31 2g33A1 PRO 5 HD2 0.34 0.00 0.24 -0.04 3.68 4.22 2g33A1 PRO 5 HD3 0.11 0.27 0.40 -0.04 3.65 4.40 2g33A1 TYR 6 H 0.31 -0.09 -0.59 -0.55 8.29 7.36 2g33A1 TYR 6 HA 0.26 0.23 0.88 -0.75 4.56 5.18 2g33A1 TYR 6 HB2 -0.06 0.06 -0.39 -0.04 3.06 2.62 2g33A1 TYR 6 HB3 -0.07 0.00 -0.31 -0.04 2.98 2.56 2g33A1 TYR 6 HD2 -0.47 -0.04 -0.10 -0.04 7.15 6.50 2g33A1 TYR 6 HE2 -0.57 0.06 -0.04 -0.04 6.85 6.25 2g33A1 LYS 7 H 0.11 0.01 0.03 -0.55 8.42 8.02 2g33A1 LYS 7 HA 0.04 0.06 0.37 -0.75 4.32 4.04 2g33A1 LYS 7 HB2 0.01 0.09 0.17 -0.04 1.87 2.11 2g33A1 LYS 7 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 2g33A1 LYS 7 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2g33A1 LYS 7 HG3 0.02 -0.07 0.11 -0.04 1.46 1.49 2g33A1 LYS 7 HD2 0.01 -0.07 0.09 -0.04 1.69 1.67 2g33A1 LYS 7 HD3 -0.00 0.06 0.03 -0.04 1.68 1.72 2g33A1 LYS 7 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2g33A1 LYS 7 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2g33A1 GLU 8 H -0.10 0.06 -0.69 -0.55 8.60 7.32 2g33A1 GLU 8 HA -0.25 0.05 0.38 -0.75 4.29 3.72 2g33A1 GLU 8 HB2 -0.30 0.00 -0.01 -0.04 2.09 1.74 2g33A1 GLU 8 HB3 -0.77 0.04 -0.07 -0.04 1.99 1.15 2g33A1 GLU 8 HG2 -1.55 -0.02 -0.19 -0.04 2.34 0.54 2g33A1 GLU 8 HG3 -0.47 -0.01 0.02 -0.04 2.34 1.84 2g33A1 PHE 9 H -0.05 0.58 -0.11 -0.55 8.34 8.21 2g33A1 PHE 9 HA 0.04 0.11 0.75 -0.75 4.62 4.77 2g33A1 PHE 9 HB2 0.25 0.01 0.16 -0.04 3.15 3.53 2g33A1 PHE 9 HB3 0.21 -0.06 0.14 -0.04 3.06 3.31 2g33A1 PHE 9 HD2 -0.21 0.01 0.07 -0.04 7.28 7.10 2g33A1 PHE 9 HE2 -0.22 0.04 -0.02 -0.04 7.38 7.14 2g33A1 PHE 9 HZ -0.04 0.02 -0.09 -0.04 7.32 7.16 2g33A1 GLY 10 H 0.02 0.32 -0.46 -0.55 8.43 7.77 2g33A1 GLY 10 HA2 0.05 0.07 0.29 -0.51 4.01 3.91 2g33A1 GLY 10 HA3 0.08 -0.04 0.31 -0.51 4.01 3.85 2g33A1 ALA 11 H 0.11 0.21 -0.41 -0.55 8.40 7.77 2g33A1 ALA 11 HA 0.05 0.09 0.50 -0.75 4.34 4.22 2g33A1 ALA 11 HB3 0.14 0.03 -0.11 -0.04 1.41 1.44 2g33A1 THR 12 H -0.11 0.27 0.13 -0.55 8.28 8.02 2g33A1 THR 12 HA -0.09 0.11 0.88 -0.75 4.39 4.54 2g33A1 THR 12 HB -0.03 0.13 -0.17 -0.04 4.32 4.20 2g33A1 THR 12 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 2g33A1 VAL 13 H -0.19 0.18 0.19 -0.55 8.24 7.87 2g33A1 VAL 13 HA -0.49 0.15 0.54 -0.75 4.13 3.59 2g33A1 VAL 13 HB -0.20 0.04 0.13 -0.04 2.12 2.06 2g33A1 VAL 13 HG13 -0.06 0.03 0.10 -0.04 0.97 0.99 2g33A1 VAL 13 HG23 -0.10 0.04 -0.12 -0.04 0.95 0.73 2g33A1 GLU 14 H -0.10 0.04 0.03 -0.55 8.60 8.01 2g33A1 GLU 14 HA -0.03 0.11 0.27 -0.75 4.29 3.88 2g33A1 GLU 14 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 2g33A1 GLU 14 HB3 -0.05 -0.03 -0.08 -0.04 1.99 1.79 2g33A1 GLU 14 HG2 0.01 0.07 -0.01 -0.04 2.34 2.38 2g33A1 GLU 14 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2g33A1 LEU 15 H -0.20 -0.22 -1.97 -0.55 8.37 5.43 2g33A1 LEU 15 HA -0.39 0.15 0.55 -0.75 4.35 3.90 2g33A1 LEU 15 HB2 -0.21 -0.16 0.01 -0.04 1.64 1.23 2g33A1 LEU 15 HB3 -0.30 0.48 0.30 -0.04 1.64 2.08 2g33A1 LEU 15 HG -0.52 0.03 -0.02 -0.04 1.64 1.09 2g33A1 LEU 15 HD13 -0.12 -0.01 0.09 -0.04 0.93 0.85 2g33A1 LEU 15 HD23 -0.47 -0.03 -0.30 -0.04 0.89 0.05 2g33A1 LEU 16 H -0.31 0.00 0.20 -0.55 8.37 7.72 2g33A1 LEU 16 HA -0.10 -0.03 0.38 -0.75 4.35 3.84 2g33A1 LEU 16 HB2 -0.16 0.02 0.05 -0.04 1.64 1.51 2g33A1 LEU 16 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2g33A1 LEU 16 HG -0.37 0.00 0.36 -0.04 1.64 1.59 2g33A1 LEU 16 HD13 -0.75 -0.03 -0.05 -0.04 0.93 0.06 2g33A1 LEU 16 HD23 -0.09 -0.01 0.06 -0.04 0.89 0.81 2g33A1 SER 17 H -0.06 0.30 -0.65 -0.55 8.46 7.50 2g33A1 SER 17 HA 0.08 -0.06 0.21 -0.75 4.49 3.97 2g33A1 SER 17 HB2 0.04 -0.12 -0.04 -0.04 3.95 3.78 2g33A1 SER 17 HB3 0.11 0.16 -0.08 -0.04 3.93 4.08 2g33A1 PHE 18 H 0.26 0.38 -0.77 -0.55 8.34 7.66 2g33A1 PHE 18 HA 0.12 -0.03 0.34 -0.75 4.62 4.30 2g33A1 PHE 18 HB2 0.15 -0.15 0.11 -0.04 3.15 3.22 2g33A1 PHE 18 HB3 0.25 0.00 -0.00 -0.04 3.06 3.27 2g33A1 PHE 18 HD2 0.15 -0.03 -0.06 -0.04 7.28 7.30 2g33A1 PHE 18 HE2 0.09 -0.03 -0.01 -0.04 7.38 7.39 2g33A1 PHE 18 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.29 2g33A1 LEU 19 H 0.39 -0.00 0.03 -0.55 8.37 8.24 2g33A1 LEU 19 HA 0.37 0.02 0.31 -0.75 4.35 4.30 2g33A1 LEU 19 HB2 0.24 0.00 -0.07 -0.04 1.64 1.78 2g33A1 LEU 19 HB3 -0.13 -0.02 -0.04 -0.04 1.64 1.41 2g33A1 LEU 19 HG 0.19 -0.06 0.12 -0.04 1.64 1.85 2g33A1 LEU 19 HD13 0.06 -0.01 0.06 -0.04 0.93 1.00 2g33A1 LEU 19 HD23 -0.53 -0.01 -0.00 -0.04 0.89 0.31 2g33A1 PRO 20 HA 0.17 0.11 0.49 -0.51 4.44 4.70 2g33A1 PRO 20 HB2 0.17 -0.10 0.05 -0.04 2.28 2.36 2g33A1 PRO 20 HB3 0.13 0.07 0.09 -0.04 2.02 2.27 2g33A1 PRO 20 HG2 0.19 0.07 0.06 -0.04 2.03 2.31 2g33A1 PRO 20 HG3 0.21 0.12 0.08 -0.04 2.03 2.40 2g33A1 PRO 20 HD2 0.26 0.02 0.17 -0.04 3.68 4.08 2g33A1 PRO 20 HD3 0.47 0.15 0.15 -0.04 3.65 4.37 2g33A1 SER 21 H 0.15 0.22 0.23 -0.55 8.46 8.52 2g33A1 SER 21 HA 0.22 0.06 0.31 -0.75 4.49 4.33 2g33A1 SER 21 HB2 0.09 -0.01 0.06 -0.04 3.95 4.04 2g33A1 SER 21 HB3 0.06 -0.05 0.13 -0.04 3.93 4.03 2g33A1 ASP 22 H 0.17 -0.11 -1.29 -0.55 8.40 6.62 2g33A1 ASP 22 HA 0.14 0.21 0.79 -0.75 4.63 5.01 2g33A1 ASP 22 HB2 0.08 0.02 0.10 -0.04 2.71 2.87 2g33A1 ASP 22 HB3 0.08 -0.03 -0.10 -0.04 2.70 2.61 2g33A1 PHE 23 H 0.25 0.66 -0.08 -0.55 8.34 8.61 2g33A1 PHE 23 HA -0.13 0.09 0.56 -0.75 4.62 4.38 2g33A1 PHE 23 HB2 -0.21 -0.03 0.09 -0.04 3.15 2.96 2g33A1 PHE 23 HB3 -0.67 0.08 0.11 -0.04 3.06 2.53 2g33A1 PHE 23 HD2 -0.64 0.00 -0.24 -0.04 7.28 6.37 2g33A1 PHE 23 HE2 -0.72 -0.03 -0.07 -0.04 7.38 6.52 2g33A1 PHE 23 HZ -0.57 -0.01 -0.04 -0.04 7.32 6.65 2g33A1 PHE 24 H -0.49 0.06 -0.07 -0.55 8.34 7.28 2g33A1 PHE 24 HA -0.75 0.06 0.32 -0.75 4.62 3.49 2g33A1 PHE 24 HB2 -0.22 -0.04 -0.18 -0.04 3.15 2.67 2g33A1 PHE 24 HB3 -0.38 0.07 -0.13 -0.04 3.06 2.58 2g33A1 PHE 24 HD2 -0.36 0.05 -0.07 -0.04 7.28 6.85 2g33A1 PHE 24 HE2 -0.19 0.05 -0.15 -0.04 7.38 7.06 2g33A1 PHE 24 HZ -0.19 0.04 -0.13 -0.04 7.32 7.00 2g33A1 PRO 25 HA 0.03 0.07 0.43 -0.51 4.44 4.45 2g33A1 PRO 25 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.21 2g33A1 PRO 25 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2g33A1 PRO 25 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2g33A1 PRO 25 HG3 0.02 0.13 0.06 -0.04 2.03 2.20 2g33A1 PRO 25 HD2 -0.15 0.04 0.14 -0.04 3.68 3.67 2g33A1 PRO 25 HD3 -0.38 0.16 0.16 -0.04 3.65 3.55 2g33A1 SER 26 H 0.02 0.13 0.14 -0.55 8.46 8.21 2g33A1 SER 26 HA 0.01 0.09 0.37 -0.75 4.49 4.21 2g33A1 SER 26 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 2g33A1 SER 26 HB3 0.03 0.12 0.17 -0.04 3.93 4.21 2g33A1 VAL 27 H -0.06 0.17 0.20 -0.55 8.24 8.00 2g33A1 VAL 27 HA -0.13 0.13 0.41 -0.75 4.13 3.79 2g33A1 VAL 27 HB -0.15 -0.04 0.09 -0.04 2.12 1.98 2g33A1 VAL 27 HG13 -0.64 0.00 -0.09 -0.04 0.97 0.21 2g33A1 VAL 27 HG23 -0.41 0.03 0.11 -0.04 0.95 0.64 2g33A1 ARG 28 H 0.02 0.12 -0.13 -0.55 8.46 7.92 2g33A1 ARG 28 HA 0.04 0.02 0.31 -0.75 4.34 3.96 2g33A1 ARG 28 HB2 0.06 -0.02 0.09 -0.04 1.90 1.98 2g33A1 ARG 28 HB3 0.03 0.05 -0.04 -0.04 1.80 1.81 2g33A1 ARG 28 HG2 0.05 0.04 -0.00 -0.04 1.67 1.72 2g33A1 ARG 28 HG3 0.04 0.04 -0.03 -0.04 1.67 1.68 2g33A1 ARG 28 HD2 0.10 -0.06 0.03 -0.04 3.22 3.25 2g33A1 ARG 28 HD3 0.07 0.04 0.01 -0.04 3.22 3.31 2g33A1 ASP 29 H 0.01 0.21 -0.62 -0.55 8.40 7.45 2g33A1 ASP 29 HA 0.01 0.02 0.31 -0.75 4.63 4.22 2g33A1 ASP 29 HB2 0.02 0.37 0.02 -0.04 2.71 3.07 2g33A1 ASP 29 HB3 0.02 -0.00 -0.08 -0.04 2.70 2.60 2g33A1 LEU 30 H -0.01 0.29 -0.03 -0.55 8.37 8.06 2g33A1 LEU 30 HA 0.02 0.04 0.37 -0.75 4.35 4.02 2g33A1 LEU 30 HB2 -0.06 -0.01 0.16 -0.04 1.64 1.69 2g33A1 LEU 30 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2g33A1 LEU 30 HG 0.09 -0.01 0.00 -0.04 1.64 1.68 2g33A1 LEU 30 HD13 0.01 -0.06 -0.18 -0.04 0.93 0.66 2g33A1 LEU 30 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 2g33A1 LEU 31 H -0.04 0.53 -0.07 -0.55 8.37 8.25 2g33A1 LEU 31 HA -0.01 -0.04 0.45 -0.75 4.35 3.99 2g33A1 LEU 31 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2g33A1 LEU 31 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 2g33A1 LEU 31 HG -0.12 0.06 -0.04 -0.04 1.64 1.49 2g33A1 LEU 31 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2g33A1 LEU 31 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.71 2g33A1 ASP 32 H 0.01 0.44 -0.03 -0.55 8.40 8.27 2g33A1 ASP 32 HA 0.01 -0.06 0.26 -0.75 4.63 4.09 2g33A1 ASP 32 HB2 0.01 0.20 0.14 -0.04 2.71 3.02 2g33A1 ASP 32 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 2g33A1 THR 33 H -0.00 0.12 -1.13 -0.55 8.28 6.72 2g33A1 THR 33 HA -0.03 0.06 0.46 -0.75 4.39 4.13 2g33A1 THR 33 HB -0.00 0.11 0.27 -0.04 4.32 4.65 2g33A1 THR 33 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.99 2g33A1 ALA 34 H -0.02 0.41 0.18 -0.55 8.40 8.43 2g33A1 ALA 34 HA -0.08 0.04 0.36 -0.75 4.34 3.91 2g33A1 ALA 34 HB3 0.04 -0.03 0.16 -0.04 1.41 1.53 2g33A1 ALA 35 H 0.01 0.20 0.02 -0.55 8.40 8.09 2g33A1 ALA 35 HA 0.05 -0.12 0.37 -0.75 4.34 3.88 2g33A1 ALA 35 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2g33A1 ALA 36 H -0.05 0.68 -0.73 -0.55 8.40 7.75 2g33A1 ALA 36 HA -0.03 -0.04 0.68 -0.75 4.34 4.20 2g33A1 ALA 36 HB3 -0.03 0.02 0.22 -0.04 1.41 1.58 2g33A1 LEU 37 H -0.12 -0.28 -0.35 -0.55 8.37 7.07 2g33A1 LEU 37 HA -0.20 0.06 0.72 -0.75 4.35 4.18 2g33A1 LEU 37 HB2 -0.28 0.04 -0.13 -0.04 1.64 1.23 2g33A1 LEU 37 HB3 -0.43 0.31 0.02 -0.04 1.64 1.50 2g33A1 LEU 37 HG -2.07 -0.04 -0.19 -0.04 1.64 -0.70 2g33A1 LEU 37 HD13 -0.31 -0.02 0.10 -0.04 0.93 0.66 2g33A1 LEU 37 HD23 -0.40 -0.02 -0.07 -0.04 0.89 0.37 2g33A1 TYR 38 H -0.04 -0.10 0.14 -0.55 8.29 7.74 2g33A1 TYR 38 HA -0.01 0.23 0.89 -0.75 4.56 4.92 2g33A1 TYR 38 HB2 -0.02 -0.05 -0.12 -0.04 3.06 2.83 2g33A1 TYR 38 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 2g33A1 TYR 38 HD2 -0.04 -0.04 -0.05 -0.04 7.15 6.98 2g33A1 TYR 38 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.71 2g33A1 ARG 39 H 0.05 0.24 0.18 -0.55 8.46 8.37 2g33A1 ARG 39 HA 0.06 0.01 0.40 -0.75 4.34 4.05 2g33A1 ARG 39 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 2g33A1 ARG 39 HB3 0.03 0.27 0.31 -0.04 1.80 2.37 2g33A1 ARG 39 HG2 0.01 0.00 0.09 -0.04 1.67 1.73 2g33A1 ARG 39 HG3 0.02 -0.23 0.11 -0.04 1.67 1.52 2g33A1 ARG 39 HD2 0.00 0.14 0.13 -0.04 3.22 3.45 2g33A1 ARG 39 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2g33A1 ASP 40 H 0.03 0.19 -0.03 -0.55 8.40 8.04 2g33A1 ASP 40 HA 0.02 0.05 0.35 -0.75 4.63 4.29 2g33A1 ASP 40 HB2 0.02 0.04 0.01 -0.04 2.71 2.74 2g33A1 ASP 40 HB3 0.02 0.01 0.09 -0.04 2.70 2.77 2g33A1 ALA 41 H 0.07 0.25 -0.67 -0.55 8.40 7.50 2g33A1 ALA 41 HA 0.02 0.03 0.53 -0.75 4.34 4.17 2g33A1 ALA 41 HB3 0.09 0.02 0.12 -0.04 1.41 1.59 2g33A1 LEU 42 H 0.05 1.07 0.06 -0.55 8.37 9.00 2g33A1 LEU 42 HA 0.04 0.19 1.00 -0.75 4.35 4.82 2g33A1 LEU 42 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 2g33A1 LEU 42 HB3 0.04 -0.08 0.04 -0.04 1.64 1.60 2g33A1 LEU 42 HG 0.10 0.19 -0.36 -0.04 1.64 1.54 2g33A1 LEU 42 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.78 2g33A1 LEU 42 HD23 0.08 0.08 -0.12 -0.04 0.89 0.89 2g33A1 GLU 43 H 0.03 0.44 0.07 -0.55 8.60 8.59 2g33A1 GLU 43 HA 0.02 0.06 0.49 -0.75 4.29 4.10 2g33A1 GLU 43 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 2g33A1 GLU 43 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 2g33A1 GLU 43 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.29 2g33A1 GLU 43 HG3 0.03 0.06 -0.12 -0.04 2.34 2.27 2g33A1 SER 44 H 0.01 0.55 -1.71 -0.55 8.46 6.77 2g33A1 SER 44 HA 0.01 0.17 0.82 -0.75 4.49 4.73 2g33A1 SER 44 HB2 0.00 0.11 -0.08 -0.04 3.95 3.95 2g33A1 SER 44 HB3 0.00 0.10 -0.39 -0.04 3.93 3.60 2g33A1 PRO 45 HA 0.03 0.08 0.37 -0.51 4.44 4.41 2g33A1 PRO 45 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2g33A1 PRO 45 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2g33A1 PRO 45 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 2g33A1 PRO 45 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 2g33A1 PRO 45 HD2 0.00 0.09 0.19 -0.04 3.68 3.93 2g33A1 PRO 45 HD3 0.01 0.26 0.20 -0.04 3.65 4.08 2g33A1 GLU 46 H 0.00 0.12 -0.44 -0.55 8.60 7.74 2g33A1 GLU 46 HA 0.00 0.13 0.78 -0.75 4.29 4.45 2g33A1 GLU 46 HB2 -0.07 0.04 0.06 -0.04 2.09 2.08 2g33A1 GLU 46 HB3 -0.11 -0.04 0.01 -0.04 1.99 1.81 2g33A1 GLU 46 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.15 2g33A1 GLU 46 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.26 2g33A1 HIS 47 H -0.36 0.16 0.04 -0.55 8.41 7.72 2g33A1 HIS 47 HA -0.12 0.30 0.95 -0.75 4.63 5.01 2g33A1 HIS 47 HB2 -0.03 -0.04 0.20 -0.04 3.26 3.34 2g33A1 HIS 47 HB3 -0.03 0.08 0.04 -0.04 3.20 3.24 2g33A1 HIS 47 HD2 -0.02 -0.04 -0.00 -0.04 6.97 6.87 2g33A1 HIS 47 HE1 -0.02 0.04 0.04 -0.04 7.75 7.77 2g33A1 ALA 48 H -0.26 0.28 -0.34 -0.55 8.40 7.53 2g33A1 ALA 48 HA -0.20 0.01 0.25 -0.75 4.34 3.64 2g33A1 ALA 48 HB3 -0.44 0.02 0.05 -0.04 1.41 1.00 2g33A1 SER 49 H -0.12 0.18 -0.63 -0.55 8.46 7.34 2g33A1 SER 49 HA 0.07 0.13 0.49 -0.75 4.49 4.43 2g33A1 SER 49 HB2 0.17 0.05 0.22 -0.04 3.95 4.35 2g33A1 SER 49 HB3 0.29 0.08 -0.36 -0.04 3.93 3.89 2g33A1 PRO 50 HA 0.08 0.10 0.49 -0.51 4.44 4.60 2g33A1 PRO 50 HB2 0.15 -0.01 0.09 -0.04 2.28 2.47 2g33A1 PRO 50 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 2g33A1 PRO 50 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 2g33A1 PRO 50 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 2g33A1 PRO 50 HD2 0.09 0.08 0.25 -0.04 3.68 4.06 2g33A1 PRO 50 HD3 0.07 0.21 0.21 -0.04 3.65 4.10 2g33A1 HIS 51 H 0.04 0.16 -0.10 -0.55 8.41 7.95 2g33A1 HIS 51 HA -0.28 0.05 0.31 -0.75 4.63 3.96 2g33A1 HIS 51 HB2 -0.21 -0.02 0.00 -0.04 3.26 2.99 2g33A1 HIS 51 HB3 -0.33 0.06 -0.10 -0.04 3.20 2.79 2g33A1 HIS 51 HD2 -0.00 0.03 0.02 -0.04 6.97 6.97 2g33A1 HIS 51 HE1 -0.44 0.04 0.03 -0.04 7.75 7.34 2g33A1 HIS 52 H 0.04 0.08 -0.44 -0.55 8.41 7.55 2g33A1 HIS 52 HA -0.14 0.02 0.29 -0.75 4.63 4.04 2g33A1 HIS 52 HB2 -0.02 0.14 0.14 -0.04 3.26 3.48 2g33A1 HIS 52 HB3 -0.06 0.08 -0.00 -0.04 3.20 3.18 2g33A1 HIS 52 HD2 -0.14 0.09 -0.02 -0.04 6.97 6.86 2g33A1 HIS 52 HE1 -0.08 0.04 -0.17 -0.04 7.75 7.50 2g33A1 THR 53 H 0.11 0.31 -0.04 -0.55 8.28 8.12 2g33A1 THR 53 HA -0.01 -0.00 0.37 -0.75 4.39 3.99 2g33A1 THR 53 HB 0.02 0.11 0.19 -0.04 4.32 4.59 2g33A1 THR 53 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 2g33A1 ALA 54 H -0.09 0.71 -0.18 -0.55 8.40 8.29 2g33A1 ALA 54 HA -0.07 -0.07 0.33 -0.75 4.34 3.77 2g33A1 ALA 54 HB3 -0.43 0.03 0.08 -0.04 1.41 1.06 2g33A1 LEU 55 H -0.33 0.54 -0.13 -0.55 8.37 7.91 2g33A1 LEU 55 HA -0.18 -0.08 0.37 -0.75 4.35 3.71 2g33A1 LEU 55 HB2 -0.16 0.33 0.25 -0.04 1.64 2.01 2g33A1 LEU 55 HB3 -0.09 -0.08 0.03 -0.04 1.64 1.45 2g33A1 LEU 55 HG -0.14 -0.07 0.03 -0.04 1.64 1.42 2g33A1 LEU 55 HD13 -0.43 -0.02 0.00 -0.04 0.93 0.44 2g33A1 LEU 55 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 2g33A1 ARG 56 H -0.06 0.29 0.02 -0.55 8.46 8.16 2g33A1 ARG 56 HA -0.01 -0.05 0.33 -0.75 4.34 3.87 2g33A1 ARG 56 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.91 2g33A1 ARG 56 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2g33A1 ARG 56 HG2 -0.04 0.14 0.12 -0.04 1.67 1.85 2g33A1 ARG 56 HG3 -0.02 -0.05 0.15 -0.04 1.67 1.71 2g33A1 ARG 56 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2g33A1 ARG 56 HD3 0.01 -0.06 0.01 -0.04 3.22 3.13 2g33A1 GLN 57 H -0.03 0.31 -0.18 -0.55 8.47 8.02 2g33A1 GLN 57 HA 0.02 -0.04 0.37 -0.75 4.36 3.96 2g33A1 GLN 57 HB2 -0.02 -0.16 0.26 -0.04 2.15 2.18 2g33A1 GLN 57 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 2g33A1 GLN 57 HG2 -0.04 0.37 0.10 -0.04 2.40 2.79 2g33A1 GLN 57 HG3 -0.02 -0.06 0.07 -0.04 2.39 2.35 2g33A1 GLN 57 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2g33A1 GLN 57 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2g33A1 ALA 58 H -0.06 0.32 0.19 -0.55 8.40 8.30 2g33A1 ALA 58 HA -0.17 -0.05 0.41 -0.75 4.34 3.78 2g33A1 ALA 58 HB3 -0.19 0.00 0.15 -0.04 1.41 1.34 2g33A1 ILE 59 H -0.00 0.31 -0.33 -0.55 8.25 7.68 2g33A1 ILE 59 HA 0.16 -0.08 0.36 -0.75 4.18 3.86 2g33A1 ILE 59 HB 0.05 0.20 0.04 -0.04 1.89 2.14 2g33A1 ILE 59 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.36 2g33A1 ILE 59 HG13 -0.02 -0.07 -0.05 -0.04 1.21 1.02 2g33A1 ILE 59 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 2g33A1 ILE 59 HD13 -0.03 0.03 -0.49 -0.04 0.88 0.35 2g33A1 LEU 60 H 0.08 0.85 0.12 -0.55 8.37 8.87 2g33A1 LEU 60 HA 0.10 -0.04 0.39 -0.75 4.35 4.05 2g33A1 LEU 60 HB2 0.05 0.09 0.16 -0.04 1.64 1.91 2g33A1 LEU 60 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.55 2g33A1 LEU 60 HG 0.04 0.11 0.05 -0.04 1.64 1.80 2g33A1 LEU 60 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2g33A1 LEU 60 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2g33A1 ALA 61 H 0.16 0.90 -0.04 -0.55 8.40 8.87 2g33A1 ALA 61 HA 0.10 0.02 0.40 -0.75 4.34 4.10 2g33A1 ALA 61 HB3 0.27 0.01 0.02 -0.04 1.41 1.67 2g33A1 TRP 62 H 0.54 0.84 -0.05 -0.55 7.97 8.76 2g33A1 TRP 62 HA 0.00 -0.00 0.56 -0.75 4.62 4.43 2g33A1 TRP 62 HB2 0.57 -0.01 0.07 -0.04 3.23 3.83 2g33A1 TRP 62 HB3 0.24 0.20 0.18 -0.04 3.23 3.80 2g33A1 TRP 62 HD1 0.07 0.11 -0.24 -0.04 7.22 7.12 2g33A1 TRP 62 HE1 0.05 0.00 -0.07 -0.04 10.20 10.13 2g33A1 TRP 62 HE3 -0.34 0.06 -0.04 -0.04 7.59 7.23 2g33A1 TRP 62 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 2g33A1 TRP 62 HZ3 -0.14 0.01 -0.21 -0.04 7.13 6.74 2g33A1 TRP 62 HH2 -0.02 -0.01 -0.07 -0.04 7.19 7.05 2g33A1 GLY 63 H 0.30 1.01 0.07 -0.55 8.43 9.27 2g33A1 GLY 63 HA2 0.04 -0.06 0.58 -0.51 4.01 4.06 2g33A1 GLY 63 HA3 0.15 0.09 0.35 -0.51 4.01 4.09 2g33A1 ASP 64 H -0.01 -0.00 -1.13 -0.55 8.40 6.70 2g33A1 ASP 64 HA -0.04 0.09 0.67 -0.75 4.63 4.60 2g33A1 ASP 64 HB2 0.02 0.17 0.29 -0.04 2.71 3.14 2g33A1 ASP 64 HB3 -0.04 -0.09 0.01 -0.04 2.70 2.54 2g33A1 LEU 65 H -0.19 0.06 -0.11 -0.55 8.37 7.58 2g33A1 LEU 65 HA -0.21 0.11 0.67 -0.75 4.35 4.16 2g33A1 LEU 65 HB2 -0.81 0.18 0.37 -0.04 1.64 1.34 2g33A1 LEU 65 HB3 -0.51 -0.09 0.08 -0.04 1.64 1.08 2g33A1 LEU 65 HG -0.17 0.32 0.18 -0.04 1.64 1.93 2g33A1 LEU 65 HD13 -0.42 -0.02 -0.01 -0.04 0.93 0.44 2g33A1 LEU 65 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.64 2g33A1 MET 66 H -0.58 0.84 0.31 -0.55 8.47 8.49 2g33A1 MET 66 HA -0.27 -0.00 0.53 -0.75 4.52 4.02 2g33A1 MET 66 HB2 -0.25 0.08 0.13 -0.04 2.15 2.06 2g33A1 MET 66 HB3 -0.09 0.03 0.03 -0.04 2.03 1.96 2g33A1 MET 66 HG2 -0.28 -0.03 0.05 -0.04 2.63 2.33 2g33A1 MET 66 HG3 -1.01 0.02 0.05 -0.04 2.56 1.57 2g33A1 MET 66 HE3 0.09 0.00 0.01 -0.04 2.10 2.15 2g33A1 THR 67 H -0.13 0.07 -0.93 -0.55 8.28 6.74 2g33A1 THR 67 HA -0.01 0.06 0.35 -0.75 4.39 4.03 2g33A1 THR 67 HB -0.06 -0.02 -0.11 -0.04 4.32 4.09 2g33A1 THR 67 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 2g33A1 LEU 68 H -0.11 0.10 -0.70 -0.55 8.37 7.10 2g33A1 LEU 68 HA -0.06 0.08 0.56 -0.75 4.35 4.17 2g33A1 LEU 68 HB2 -0.14 0.05 0.17 -0.04 1.64 1.68 2g33A1 LEU 68 HB3 -0.13 0.10 0.43 -0.04 1.64 2.00 2g33A1 LEU 68 HG 0.01 -0.01 -0.41 -0.04 1.64 1.18 2g33A1 LEU 68 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 2g33A1 LEU 68 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 2g33A1 ALA 69 H -0.09 0.88 0.23 -0.55 8.40 8.87 2g33A1 ALA 69 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 2g33A1 ALA 69 HB3 -0.09 0.00 0.09 -0.04 1.41 1.36 2g33A1 THR 70 H 0.01 0.41 -0.27 -0.55 8.28 7.88 2g33A1 THR 70 HA 0.02 0.02 0.42 -0.75 4.39 4.09 2g33A1 THR 70 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2g33A1 THR 70 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 2g33A1 TRP 71 H 0.24 0.56 -0.40 -0.55 7.97 7.82 2g33A1 TRP 71 HA -0.02 0.02 0.52 -0.75 4.62 4.38 2g33A1 TRP 71 HB2 -0.03 0.08 0.16 -0.04 3.23 3.41 2g33A1 TRP 71 HB3 -0.04 0.21 0.26 -0.04 3.23 3.62 2g33A1 TRP 71 HD1 -0.02 0.00 0.02 -0.04 7.22 7.19 2g33A1 TRP 71 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.12 2g33A1 TRP 71 HE3 -0.03 0.02 -0.17 -0.04 7.59 7.36 2g33A1 TRP 71 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 2g33A1 TRP 71 HZ3 -0.02 -0.02 -0.04 -0.04 7.13 7.00 2g33A1 TRP 71 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 2g33A1 VAL 72 H 0.35 0.47 -0.04 -0.55 8.24 8.46 2g33A1 VAL 72 HA -0.05 0.03 0.29 -0.75 4.13 3.64 2g33A1 VAL 72 HB 0.07 0.16 0.07 -0.04 2.12 2.38 2g33A1 VAL 72 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 2g33A1 VAL 72 HG23 0.28 0.03 -0.09 -0.04 0.95 1.14 2g33A1 GLY 73 H -0.02 0.28 -0.43 -0.55 8.43 7.71 2g33A1 GLY 73 HA2 -0.07 0.01 0.32 -0.51 4.01 3.75 2g33A1 GLY 73 HA3 -0.05 0.02 0.20 -0.51 4.01 3.67 2g33A1 THR 74 H -0.19 0.30 -0.30 -0.55 8.28 7.53 2g33A1 THR 74 HA -0.15 0.01 0.48 -0.75 4.39 3.98 2g33A1 THR 74 HB -0.39 0.11 0.19 -0.04 4.32 4.19 2g33A1 THR 74 HG23 -0.15 -0.03 -0.05 -0.04 1.22 0.95 2g33A1 ASN 75 H -0.70 0.53 -0.09 -0.55 8.53 7.72 2g33A1 ASN 75 HA -0.34 0.16 0.87 -0.75 4.76 4.69 2g33A1 ASN 75 HB2 -1.84 0.04 0.09 -0.04 2.88 1.12 2g33A1 ASN 75 HB3 -0.60 -0.06 0.19 -0.04 2.79 2.28 2g33A1 ASN 75 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 2g33A1 ASN 75 HD22 -0.15 -0.03 0.01 -0.04 7.74 7.53 2g33A1 LEU 76 H -0.20 0.32 -0.42 -0.55 8.37 7.52 2g33A1 LEU 76 HA -0.12 0.00 0.51 -0.75 4.35 3.99 2g33A1 LEU 76 HB2 -0.15 0.41 -0.17 -0.04 1.64 1.70 2g33A1 LEU 76 HB3 -0.07 -0.18 0.07 -0.04 1.64 1.41 2g33A1 LEU 76 HG -0.08 0.23 0.16 -0.04 1.64 1.90 2g33A1 LEU 76 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 2g33A1 LEU 76 HD23 -0.04 -0.05 0.01 -0.04 0.89 0.77 2g33A1 GLU 77 H -0.07 0.18 0.01 -0.55 8.60 8.18 2g33A1 GLU 77 HA -0.05 0.16 0.49 -0.75 4.29 4.13 2g33A1 GLU 77 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.17 2g33A1 GLU 77 HB3 -0.04 0.01 0.22 -0.04 1.99 2.14 2g33A1 GLU 77 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.24 2g33A1 GLU 77 HG3 -0.04 0.01 0.05 -0.04 2.34 2.31 2g33A1 ASP 78 H -0.04 0.49 -0.59 -0.55 8.40 7.72 2g33A1 ASP 78 HA -0.02 0.21 0.77 -0.75 4.63 4.83 2g33A1 ASP 78 HB2 -0.02 0.12 -0.12 -0.04 2.71 2.64 2g33A1 ASP 78 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 2g33A1 PRO 79 HA -0.02 0.06 0.38 -0.51 4.44 4.35 2g33A1 PRO 79 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2g33A1 PRO 79 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 2g33A1 PRO 79 HG2 -0.02 0.07 0.04 -0.04 2.03 2.07 2g33A1 PRO 79 HG3 -0.03 0.10 0.06 -0.04 2.03 2.13 2g33A1 PRO 79 HD2 -0.02 0.12 0.08 -0.04 3.68 3.82 2g33A1 PRO 79 HD3 -0.03 0.15 -0.26 -0.04 3.65 3.47 2g33A1 ALA 80 H -0.01 0.04 -0.60 -0.55 8.40 7.28 2g33A1 ALA 80 HA -0.00 0.14 0.47 -0.75 4.34 4.19 2g33A1 ALA 80 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 2g33A1 SER 81 H -0.01 0.15 0.08 -0.55 8.46 8.14 2g33A1 SER 81 HA -0.00 0.12 0.60 -0.75 4.49 4.46 2g33A1 SER 81 HB2 -0.01 0.00 0.07 -0.04 3.95 3.98 2g33A1 SER 81 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 2g33A1 ARG 82 H -0.01 0.45 -0.03 -0.55 8.46 8.32 2g33A1 ARG 82 HA -0.00 0.03 0.32 -0.75 4.34 3.94 2g33A1 ARG 82 HB2 -0.03 0.03 -0.01 -0.04 1.90 1.85 2g33A1 ARG 82 HB3 -0.02 -0.07 -0.04 -0.04 1.80 1.64 2g33A1 ARG 82 HG2 -0.02 -0.06 -0.17 -0.04 1.67 1.37 2g33A1 ARG 82 HG3 -0.05 0.19 -0.08 -0.04 1.67 1.69 2g33A1 ARG 82 HD2 -0.01 -0.01 -0.54 -0.04 3.22 2.61 2g33A1 ARG 82 HD3 -0.03 -0.02 -0.15 -0.04 3.22 2.98 2g33A1 ASP 83 H -0.00 0.31 -0.33 -0.55 8.40 7.83 2g33A1 ASP 83 HA 0.01 0.05 0.39 -0.75 4.63 4.32 2g33A1 ASP 83 HB2 0.00 0.27 0.11 -0.04 2.71 3.05 2g33A1 ASP 83 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2g33A1 LEU 84 H 0.01 0.22 -0.75 -0.55 8.37 7.30 2g33A1 LEU 84 HA 0.02 0.08 0.50 -0.75 4.35 4.19 2g33A1 LEU 84 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 2g33A1 LEU 84 HB3 0.01 0.15 0.28 -0.04 1.64 2.04 2g33A1 LEU 84 HG 0.02 -0.06 -0.18 -0.04 1.64 1.38 2g33A1 LEU 84 HD13 0.02 -0.00 0.01 -0.04 0.93 0.92 2g33A1 LEU 84 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2g33A1 VAL 85 H 0.02 0.46 0.08 -0.55 8.24 8.24 2g33A1 VAL 85 HA 0.05 0.01 0.35 -0.75 4.13 3.78 2g33A1 VAL 85 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 2g33A1 VAL 85 HG13 0.01 0.07 0.09 -0.04 0.97 1.11 2g33A1 VAL 85 HG23 0.03 0.09 -0.04 -0.04 0.95 0.98 2g33A1 VAL 86 H 0.03 0.32 -0.39 -0.55 8.24 7.65 2g33A1 VAL 86 HA 0.02 -0.05 0.44 -0.75 4.13 3.78 2g33A1 VAL 86 HB 0.02 0.17 0.00 -0.04 2.12 2.27 2g33A1 VAL 86 HG13 -0.00 -0.03 0.11 -0.04 0.97 1.00 2g33A1 VAL 86 HG23 0.01 0.04 0.00 -0.04 0.95 0.95 2g33A1 SER 87 H 0.06 1.15 -0.20 -0.55 8.46 8.92 2g33A1 SER 87 HA 0.05 0.06 0.53 -0.75 4.49 4.37 2g33A1 SER 87 HB2 0.04 0.04 0.15 -0.04 3.95 4.13 2g33A1 SER 87 HB3 0.06 0.12 0.10 -0.04 3.93 4.17 2g33A1 TYR 88 H 0.16 0.58 -0.12 -0.55 8.29 8.36 2g33A1 TYR 88 HA 0.01 0.10 0.63 -0.75 4.56 4.55 2g33A1 TYR 88 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 2g33A1 TYR 88 HB3 -0.01 0.23 0.16 -0.04 2.98 3.32 2g33A1 TYR 88 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.13 2g33A1 TYR 88 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 2g33A1 VAL 89 H 0.03 0.26 -0.71 -0.55 8.24 7.26 2g33A1 VAL 89 HA -0.16 0.16 1.04 -0.75 4.13 4.42 2g33A1 VAL 89 HB -0.03 -0.01 0.21 -0.04 2.12 2.25 2g33A1 VAL 89 HG13 -0.20 0.01 -0.10 -0.04 0.97 0.64 2g33A1 VAL 89 HG23 0.01 0.08 -0.18 -0.04 0.95 0.82 2g33A1 ASN 90 H 0.02 0.51 0.24 -0.55 8.53 8.76 2g33A1 ASN 90 HA 0.19 -0.00 0.41 -0.75 4.76 4.61 2g33A1 ASN 90 HB2 0.05 0.21 0.19 -0.04 2.88 3.30 2g33A1 ASN 90 HB3 0.08 0.00 0.23 -0.04 2.79 3.06 2g33A1 ASN 90 HD21 0.09 -0.01 0.05 -0.04 7.03 7.12 2g33A1 ASN 90 HD22 0.09 0.02 0.08 -0.04 7.74 7.89 2g33A1 THR 91 H 0.00 -0.32 -1.76 -0.55 8.28 5.66 2g33A1 THR 91 HA 0.03 0.16 0.72 -0.75 4.39 4.54 2g33A1 THR 91 HB 0.03 0.41 0.05 -0.04 4.32 4.77 2g33A1 THR 91 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 2g33A1 ASN 92 H -0.12 0.04 -0.35 -0.55 8.53 7.55 2g33A1 ASN 92 HA -0.09 0.18 0.73 -0.75 4.76 4.83 2g33A1 ASN 92 HB2 -0.51 0.04 0.25 -0.04 2.88 2.62 2g33A1 ASN 92 HB3 -0.58 0.01 0.13 -0.04 2.79 2.31 2g33A1 ASN 92 HD21 0.10 0.01 0.02 -0.04 7.03 7.12 2g33A1 ASN 92 HD22 0.08 -0.01 0.08 -0.04 7.74 7.85 2g33A1 VAL 93 H -0.16 0.12 0.04 -0.55 8.24 7.69 2g33A1 VAL 93 HA -0.12 0.15 0.81 -0.75 4.13 4.21 2g33A1 VAL 93 HB -0.15 -0.03 0.22 -0.04 2.12 2.11 2g33A1 VAL 93 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 2g33A1 VAL 93 HG23 -0.31 0.04 0.01 -0.04 0.95 0.65 2g33A1 GLY 94 H 0.02 0.22 -0.10 -0.55 8.43 8.02 2g33A1 GLY 94 HA2 0.11 -0.01 0.38 -0.51 4.01 3.97 2g33A1 GLY 94 HA3 0.06 0.14 0.17 -0.51 4.01 3.87 2g33A1 LEU 95 H -0.02 0.24 -0.47 -0.55 8.37 7.57 2g33A1 LEU 95 HA -0.13 0.11 0.32 -0.75 4.35 3.91 2g33A1 LEU 95 HB2 -0.04 0.15 0.10 -0.04 1.64 1.80 2g33A1 LEU 95 HB3 -0.05 0.01 0.03 -0.04 1.64 1.58 2g33A1 LEU 95 HG -0.09 -0.04 -0.20 -0.04 1.64 1.27 2g33A1 LEU 95 HD13 -0.15 0.03 0.01 -0.04 0.93 0.77 2g33A1 LEU 95 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2g33A1 LYS 96 H -0.02 0.23 -0.13 -0.55 8.42 7.94 2g33A1 LYS 96 HA -0.00 -0.02 0.28 -0.75 4.32 3.83 2g33A1 LYS 96 HB2 0.05 0.03 0.19 -0.04 1.87 2.09 2g33A1 LYS 96 HB3 0.22 -0.00 -0.00 -0.04 1.79 1.96 2g33A1 LYS 96 HG2 0.02 -0.01 0.10 -0.04 1.46 1.52 2g33A1 LYS 96 HG3 0.04 0.04 0.09 -0.04 1.46 1.59 2g33A1 LYS 96 HD2 0.12 0.00 0.05 -0.04 1.69 1.82 2g33A1 LYS 96 HD3 0.06 -0.05 0.09 -0.04 1.68 1.73 2g33A1 LYS 96 HE2 0.03 -0.01 0.03 -0.04 2.99 3.01 2g33A1 LYS 96 HE3 0.06 0.03 0.04 -0.04 2.99 3.08 2g33A1 PHE 97 H 0.19 0.48 -0.75 -0.55 8.34 7.71 2g33A1 PHE 97 HA -0.03 0.06 0.88 -0.75 4.62 4.78 2g33A1 PHE 97 HB2 0.06 0.22 0.06 -0.04 3.15 3.45 2g33A1 PHE 97 HB3 -0.20 -0.07 -0.09 -0.04 3.06 2.66 2g33A1 PHE 97 HD2 0.12 -0.04 -0.24 -0.04 7.28 7.08 2g33A1 PHE 97 HE2 0.20 0.04 -0.01 -0.04 7.38 7.57 2g33A1 PHE 97 HZ 0.12 -0.01 -0.04 -0.04 7.32 7.35 2g33A1 ARG 98 H -0.03 0.97 0.27 -0.55 8.46 9.12 2g33A1 ARG 98 HA -0.09 -0.11 0.34 -0.75 4.34 3.72 2g33A1 ARG 98 HB2 -0.13 0.05 0.05 -0.04 1.90 1.83 2g33A1 ARG 98 HB3 -0.03 0.02 -0.15 -0.04 1.80 1.60 2g33A1 ARG 98 HG2 -0.11 -0.16 0.05 -0.04 1.67 1.41 2g33A1 ARG 98 HG3 -0.09 -0.00 0.11 -0.04 1.67 1.64 2g33A1 ARG 98 HD2 -0.00 0.22 -0.49 -0.04 3.22 2.91 2g33A1 ARG 98 HD3 -0.01 -0.19 -0.07 -0.04 3.22 2.92 2g33A1 GLN 99 H -0.32 0.65 -0.14 -0.55 8.47 8.11 2g33A1 GLN 99 HA -1.49 -0.04 0.19 -0.75 4.36 2.26 2g33A1 GLN 99 HB2 -0.60 0.03 -0.08 -0.04 2.15 1.45 2g33A1 GLN 99 HB3 -0.22 -0.03 -0.08 -0.04 2.02 1.65 2g33A1 GLN 99 HG2 -0.13 -0.03 -0.20 -0.04 2.40 1.99 2g33A1 GLN 99 HG3 -0.49 -0.01 -0.13 -0.04 2.39 1.73 2g33A1 GLN 99 HE21 -0.10 -0.01 -0.14 -0.04 6.97 6.68 2g33A1 GLN 99 HE22 -0.12 0.05 -0.17 -0.04 7.69 7.41 2g33A1 LEU 100 H -0.07 0.23 -0.16 -0.55 8.37 7.81 2g33A1 LEU 100 HA 0.08 -0.08 0.28 -0.75 4.35 3.88 2g33A1 LEU 100 HB2 -0.02 0.00 0.15 -0.04 1.64 1.74 2g33A1 LEU 100 HB3 -0.14 0.04 0.22 -0.04 1.64 1.72 2g33A1 LEU 100 HG -0.15 -0.07 -0.08 -0.04 1.64 1.30 2g33A1 LEU 100 HD13 -0.17 -0.01 0.03 -0.04 0.93 0.74 2g33A1 LEU 100 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.71 2g33A1 LEU 101 H -0.09 0.27 -0.04 -0.55 8.37 7.96 2g33A1 LEU 101 HA 0.01 -0.12 0.27 -0.75 4.35 3.76 2g33A1 LEU 101 HB2 -0.11 0.31 0.07 -0.04 1.64 1.86 2g33A1 LEU 101 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.64 2g33A1 LEU 101 HG -0.07 -0.06 -0.02 -0.04 1.64 1.45 2g33A1 LEU 101 HD13 -0.20 -0.03 -0.09 -0.04 0.93 0.57 2g33A1 LEU 101 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.65 2g33A1 TRP 102 H 0.21 0.41 -0.02 -0.55 7.97 8.02 2g33A1 TRP 102 HA -0.04 -0.11 0.31 -0.75 4.62 4.03 2g33A1 TRP 102 HB2 -0.00 -0.05 0.11 -0.04 3.23 3.25 2g33A1 TRP 102 HB3 0.09 0.26 0.19 -0.04 3.23 3.73 2g33A1 TRP 102 HD1 -0.10 -0.03 -0.03 -0.04 7.22 7.02 2g33A1 TRP 102 HE1 -0.21 -0.01 -0.05 -0.04 10.20 9.89 2g33A1 TRP 102 HE3 0.15 0.09 0.09 -0.04 7.59 7.87 2g33A1 TRP 102 HZ2 -0.59 0.01 -0.04 -0.04 7.44 6.78 2g33A1 TRP 102 HZ3 0.00 -0.06 0.01 -0.04 7.13 7.04 2g33A1 TRP 102 HH2 -0.38 -0.05 -0.01 -0.04 7.19 6.72 2g33A1 PHE 103 H 0.72 0.34 0.00 -0.55 8.34 8.85 2g33A1 PHE 103 HA -1.33 -0.10 0.36 -0.75 4.62 2.80 2g33A1 PHE 103 HB2 0.13 -0.06 0.14 -0.04 3.15 3.32 2g33A1 PHE 103 HB3 -0.13 0.56 0.19 -0.04 3.06 3.63 2g33A1 PHE 103 HD2 -0.62 -0.02 0.01 -0.04 7.28 6.61 2g33A1 PHE 103 HE2 -0.69 -0.01 -0.02 -0.04 7.38 6.62 2g33A1 PHE 103 HZ -0.11 0.02 0.00 -0.04 7.32 7.19 2g33A1 HIS 104 H -0.12 0.17 -0.05 -0.55 8.41 7.87 2g33A1 HIS 104 HA -0.98 -0.13 0.32 -0.75 4.63 3.09 2g33A1 HIS 104 HB2 -0.18 0.26 0.13 -0.04 3.26 3.43 2g33A1 HIS 104 HB3 -0.30 -0.04 0.02 -0.04 3.20 2.84 2g33A1 HIS 104 HD2 -0.07 0.01 -0.11 -0.04 6.97 6.76 2g33A1 HIS 104 HE1 -1.09 -0.04 -0.00 -0.04 7.75 6.56 2g33A1 ILE 105 H -0.14 0.21 -0.00 -0.55 8.25 7.76 2g33A1 ILE 105 HA -0.17 -0.08 0.33 -0.75 4.18 3.51 2g33A1 ILE 105 HB -0.19 0.30 0.11 -0.04 1.89 2.06 2g33A1 ILE 105 HG12 0.00 -0.09 0.02 -0.04 1.49 1.38 2g33A1 ILE 105 HG13 -0.07 -0.08 0.06 -0.04 1.21 1.08 2g33A1 ILE 105 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.70 2g33A1 ILE 105 HD13 0.00 0.01 -0.23 -0.04 0.88 0.62 2g33A1 SER 106 H -0.57 0.59 -0.17 -0.55 8.46 7.77 2g33A1 SER 106 HA 0.04 -0.00 0.34 -0.75 4.49 4.11 2g33A1 SER 106 HB2 -0.78 -0.08 0.13 -0.04 3.95 3.18 2g33A1 SER 106 HB3 -0.55 -0.07 0.02 -0.04 3.93 3.28 2g33A1 ALA 107 H -0.60 0.41 0.03 -0.55 8.40 7.69 2g33A1 ALA 107 HA -0.21 -0.16 0.27 -0.75 4.34 3.49 2g33A1 ALA 107 HB3 -0.70 -0.01 0.03 -0.04 1.41 0.69 2g33A1 LEU 108 H -0.40 0.38 -0.45 -0.55 8.37 7.36 2g33A1 LEU 108 HA -0.28 -0.08 0.26 -0.75 4.35 3.50 2g33A1 LEU 108 HB2 -0.33 0.25 0.09 -0.04 1.64 1.61 2g33A1 LEU 108 HB3 -0.52 -0.02 0.18 -0.04 1.64 1.25 2g33A1 LEU 108 HG -0.50 -0.08 -0.07 -0.04 1.64 0.95 2g33A1 LEU 108 HD13 -0.45 -0.05 -0.28 -0.04 0.93 0.10 2g33A1 LEU 108 HD23 -0.80 -0.02 -0.10 -0.04 0.89 -0.07 2g33A1 THR 109 H -0.15 0.31 -0.72 -0.55 8.28 7.16 2g33A1 THR 109 HA -0.25 0.04 0.70 -0.75 4.39 4.12 2g33A1 THR 109 HB -0.77 0.03 0.03 -0.04 4.32 3.57 2g33A1 THR 109 HG23 -0.51 -0.04 0.04 -0.04 1.22 0.67 2g33A1 PHE 110 H 0.04 0.15 0.27 -0.55 8.34 8.25 2g33A1 PHE 110 HA -0.04 0.17 0.97 -0.75 4.62 4.96 2g33A1 PHE 110 HB2 -0.10 -0.07 -0.06 -0.04 3.15 2.87 2g33A1 PHE 110 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 2g33A1 PHE 110 HD2 -0.09 0.18 -0.08 -0.04 7.28 7.25 2g33A1 PHE 110 HE2 -0.04 0.05 -0.09 -0.04 7.38 7.25 2g33A1 PHE 110 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.17 2g33A1 GLY 111 H 0.02 0.07 0.25 -0.55 8.43 8.22 2g33A1 GLY 111 HA2 -0.04 0.04 0.39 -0.51 4.01 3.88 2g33A1 GLY 111 HA3 0.01 0.20 0.95 -0.51 4.01 4.66 2g33A1 ARG 112 H -0.03 0.21 0.16 -0.55 8.46 8.25 2g33A1 ARG 112 HA -0.07 0.09 0.45 -0.75 4.34 4.05 2g33A1 ARG 112 HB2 0.16 0.03 0.19 -0.04 1.90 2.24 2g33A1 ARG 112 HB3 0.09 -0.10 0.22 -0.04 1.80 1.97 2g33A1 ARG 112 HG2 0.15 0.05 -0.11 -0.04 1.67 1.72 2g33A1 ARG 112 HG3 0.27 0.02 0.06 -0.04 1.67 1.98 2g33A1 ARG 112 HD2 0.14 0.00 0.01 -0.04 3.22 3.33 2g33A1 ARG 112 HD3 0.22 0.02 -0.03 -0.04 3.22 3.39 2g33A1 GLU 113 H 0.05 0.13 0.00 -0.55 8.60 8.24 2g33A1 GLU 113 HA 0.06 0.06 0.35 -0.75 4.29 4.01 2g33A1 GLU 113 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 2g33A1 GLU 113 HB3 0.05 0.08 -0.03 -0.04 1.99 2.04 2g33A1 GLU 113 HG2 0.05 -0.05 0.07 -0.04 2.34 2.38 2g33A1 GLU 113 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 2g33A1 THR 114 H 0.04 -0.02 -0.49 -0.55 8.28 7.27 2g33A1 THR 114 HA 0.06 0.04 0.27 -0.75 4.39 4.00 2g33A1 THR 114 HB 0.07 -0.02 -0.41 -0.04 4.32 3.92 2g33A1 THR 114 HG23 0.12 0.01 -0.16 -0.04 1.22 1.15 2g33A1 VAL 115 H 0.01 0.54 -0.38 -0.55 8.24 7.86 2g33A1 VAL 115 HA -0.01 0.14 0.60 -0.75 4.13 4.10 2g33A1 VAL 115 HB -0.09 0.06 0.23 -0.04 2.12 2.28 2g33A1 VAL 115 HG13 -0.18 -0.03 -0.20 -0.04 0.97 0.53 2g33A1 VAL 115 HG23 -0.26 0.08 -0.07 -0.04 0.95 0.66 2g33A1 LEU 116 H 0.06 0.51 0.16 -0.55 8.37 8.56 2g33A1 LEU 116 HA 0.13 -0.04 0.43 -0.75 4.35 4.12 2g33A1 LEU 116 HB2 0.09 0.05 0.09 -0.04 1.64 1.83 2g33A1 LEU 116 HB3 0.10 -0.02 0.08 -0.04 1.64 1.76 2g33A1 LEU 116 HG 0.09 0.09 -0.06 -0.04 1.64 1.73 2g33A1 LEU 116 HD13 0.09 -0.00 0.00 -0.04 0.93 0.98 2g33A1 LEU 116 HD23 0.17 0.01 0.05 -0.04 0.89 1.08 2g33A1 GLU 117 H 0.09 0.49 -0.39 -0.55 8.60 8.24 2g33A1 GLU 117 HA 0.09 -0.05 0.24 -0.75 4.29 3.81 2g33A1 GLU 117 HB2 0.07 0.23 0.04 -0.04 2.09 2.40 2g33A1 GLU 117 HB3 0.07 0.01 0.00 -0.04 1.99 2.03 2g33A1 GLU 117 HG2 0.06 -0.03 0.04 -0.04 2.34 2.36 2g33A1 GLU 117 HG3 0.06 -0.07 0.00 -0.04 2.34 2.30 2g33A1 TYR 118 H 0.21 0.90 -1.04 -0.55 8.29 7.81 2g33A1 TYR 118 HA 0.07 0.08 0.65 -0.75 4.56 4.60 2g33A1 TYR 118 HB2 -0.00 0.06 0.14 -0.04 3.06 3.21 2g33A1 TYR 118 HB3 0.08 -0.12 0.27 -0.04 2.98 3.17 2g33A1 TYR 118 HD2 0.04 0.01 -0.11 -0.04 7.15 7.05 2g33A1 TYR 118 HE2 -0.08 -0.10 -0.22 -0.04 6.85 6.41 2g33A1 LEU 119 H 0.54 0.00 0.10 -0.55 8.37 8.46 2g33A1 LEU 119 HA 0.46 -0.00 0.32 -0.75 4.35 4.37 2g33A1 LEU 119 HB2 0.20 -0.09 0.18 -0.04 1.64 1.89 2g33A1 LEU 119 HB3 0.18 -0.01 0.06 -0.04 1.64 1.83 2g33A1 LEU 119 HG 0.29 0.00 0.11 -0.04 1.64 1.99 2g33A1 LEU 119 HD13 0.22 -0.03 0.08 -0.04 0.93 1.15 2g33A1 LEU 119 HD23 0.09 -0.02 0.04 -0.04 0.89 0.96 2g33A1 VAL 120 H 0.24 0.13 -0.04 -0.55 8.24 8.03 2g33A1 VAL 120 HA 0.35 -0.04 0.35 -0.75 4.13 4.04 2g33A1 VAL 120 HB 0.13 -0.26 0.06 -0.04 2.12 2.02 2g33A1 VAL 120 HG13 0.13 -0.01 -0.05 -0.04 0.97 0.99 2g33A1 VAL 120 HG23 0.15 -0.03 -0.12 -0.04 0.95 0.91 2g33A1 SER 121 H 0.12 0.30 -0.06 -0.55 8.46 8.27 2g33A1 SER 121 HA 0.07 -0.05 0.41 -0.75 4.49 4.16 2g33A1 SER 121 HB2 -0.06 -0.07 0.15 -0.04 3.95 3.92 2g33A1 SER 121 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.91 2g33A1 PHE 122 H 0.12 0.29 -0.08 -0.55 8.34 8.12 2g33A1 PHE 122 HA 0.02 -0.03 0.39 -0.75 4.62 4.25 2g33A1 PHE 122 HB2 -0.19 -0.02 0.04 -0.04 3.15 2.95 2g33A1 PHE 122 HB3 0.20 0.11 0.06 -0.04 3.06 3.40 2g33A1 PHE 122 HD2 0.02 0.08 -0.23 -0.04 7.28 7.11 2g33A1 PHE 122 HE2 -0.21 0.01 -0.05 -0.04 7.38 7.09 2g33A1 PHE 122 HZ -0.16 -0.01 -0.00 -0.04 7.32 7.11 2g33A1 GLY 123 H 0.42 0.59 -0.42 -0.55 8.43 8.48 2g33A1 GLY 123 HA2 0.13 -0.12 0.26 -0.51 4.01 3.78 2g33A1 GLY 123 HA3 -0.03 0.01 0.25 -0.51 4.01 3.73 2g33A1 VAL 124 H 0.06 0.53 -0.19 -0.55 8.24 8.10 2g33A1 VAL 124 HA -0.06 0.00 0.39 -0.75 4.13 3.70 2g33A1 VAL 124 HB 0.04 0.11 0.20 -0.04 2.12 2.42 2g33A1 VAL 124 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 2g33A1 VAL 124 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 2g33A1 TRP 125 H 0.11 0.28 0.01 -0.55 7.97 7.83 2g33A1 TRP 125 HA -0.15 -0.02 0.26 -0.75 4.62 3.95 2g33A1 TRP 125 HB2 -0.23 -0.07 0.11 -0.04 3.23 3.00 2g33A1 TRP 125 HB3 -0.56 0.05 0.16 -0.04 3.23 2.84 2g33A1 TRP 125 HD1 -0.12 -0.04 0.00 -0.04 7.22 7.02 2g33A1 TRP 125 HE1 -0.10 0.38 -0.27 -0.04 10.20 10.17 2g33A1 TRP 125 HE3 -0.66 0.01 -0.20 -0.04 7.59 6.70 2g33A1 TRP 125 HZ2 -0.10 0.09 -0.30 -0.04 7.44 7.09 2g33A1 TRP 125 HZ3 -0.23 -0.06 -0.05 -0.04 7.13 6.74 2g33A1 TRP 125 HH2 -0.12 -0.04 -0.06 -0.04 7.19 6.92 2g33A1 ILE 126 H -0.07 0.46 -0.27 -0.55 8.25 7.82 2g33A1 ILE 126 HA -0.24 -0.01 0.40 -0.75 4.18 3.58 2g33A1 ILE 126 HB -0.03 -0.08 0.02 -0.04 1.89 1.76 2g33A1 ILE 126 HG12 -0.02 0.01 -0.32 -0.04 1.49 1.12 2g33A1 ILE 126 HG13 0.02 -0.06 -0.03 -0.04 1.21 1.10 2g33A1 ILE 126 HG23 0.01 -0.02 0.03 -0.04 0.93 0.90 2g33A1 ILE 126 HD13 0.17 -0.02 -0.08 -0.04 0.88 0.91 2g33A1 ARG 127 H -0.11 0.38 -0.02 -0.55 8.46 8.15 2g33A1 ARG 127 HA -0.11 -0.03 0.49 -0.75 4.34 3.93 2g33A1 ARG 127 HB2 -0.09 -0.11 0.18 -0.04 1.90 1.84 2g33A1 ARG 127 HB3 -0.10 -0.07 0.12 -0.04 1.80 1.71 2g33A1 ARG 127 HG2 -0.13 0.54 0.33 -0.04 1.67 2.36 2g33A1 ARG 127 HG3 -0.11 -0.06 0.19 -0.04 1.67 1.65 2g33A1 ARG 127 HD2 -0.14 -0.12 0.03 -0.04 3.22 2.95 2g33A1 ARG 127 HD3 -0.26 -0.07 0.04 -0.04 3.22 2.89 2g33A1 THR 128 H -0.23 0.71 -0.26 -0.55 8.28 7.96 2g33A1 THR 128 HA -0.09 0.02 0.65 -0.75 4.39 4.21 2g33A1 THR 128 HB -0.32 0.34 -0.07 -0.04 4.32 4.23 2g33A1 THR 128 HG23 -0.10 -0.04 -0.28 -0.04 1.22 0.76 2g33A1 PRO 129 HA -0.15 0.08 0.46 -0.51 4.44 4.32 2g33A1 PRO 129 HB2 -0.08 -0.00 0.04 -0.04 2.28 2.20 2g33A1 PRO 129 HB3 -0.22 -0.04 0.06 -0.04 2.02 1.78 2g33A1 PRO 129 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2g33A1 PRO 129 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 2g33A1 PRO 129 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 2g33A1 PRO 129 HD3 -0.06 0.15 0.00 -0.04 3.65 3.69 2g33A1 PRO 130 HA -0.25 0.17 0.47 -0.51 4.44 4.32 2g33A1 PRO 130 HB2 -0.16 -0.04 0.08 -0.04 2.28 2.12 2g33A1 PRO 130 HB3 -0.14 0.05 0.13 -0.04 2.02 2.01 2g33A1 PRO 130 HG2 -0.12 -0.00 0.10 -0.04 2.03 1.97 2g33A1 PRO 130 HG3 -0.15 0.12 0.13 -0.04 2.03 2.09 2g33A1 PRO 130 HD2 -0.17 0.03 0.20 -0.04 3.68 3.70 2g33A1 PRO 130 HD3 -0.15 0.15 0.21 -0.04 3.65 3.82 2g33A1 ALA 131 H -0.34 0.02 -0.37 -0.55 8.40 7.16 2g33A1 ALA 131 HA -0.23 0.06 0.37 -0.75 4.34 3.78 2g33A1 ALA 131 HB3 -0.60 -0.02 0.03 -0.04 1.41 0.78 2g33A1 TYR 132 H -0.29 0.93 -0.28 -0.55 8.29 8.09 2g33A1 TYR 132 HA -0.10 0.14 0.87 -0.75 4.56 4.72 2g33A1 TYR 132 HB2 -0.13 0.07 -0.09 -0.04 3.06 2.86 2g33A1 TYR 132 HB3 -0.10 -0.05 0.07 -0.04 2.98 2.86 2g33A1 TYR 132 HD2 -0.07 0.11 -0.13 -0.04 7.15 7.02 2g33A1 TYR 132 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 2g33A1 ARG 133 H -0.24 0.23 -0.11 -0.55 8.46 7.79 2g33A1 ARG 133 HA -0.54 0.11 0.54 -0.75 4.34 3.69 2g33A1 ARG 133 HB2 -0.51 -0.09 0.12 -0.04 1.90 1.38 2g33A1 ARG 133 HB3 -1.48 -0.02 -0.07 -0.04 1.80 0.19 2g33A1 ARG 133 HG2 -0.81 0.33 0.14 -0.04 1.67 1.29 2g33A1 ARG 133 HG3 -0.44 0.07 -0.11 -0.04 1.67 1.15 2g33A1 ARG 133 HD2 -0.50 -0.15 0.05 -0.04 3.22 2.58 2g33A1 ARG 133 HD3 -1.11 -0.06 0.03 -0.04 3.22 2.04 2g33A1 PRO 134 HA 0.05 0.06 0.38 -0.51 4.44 4.42 2g33A1 PRO 134 HB2 0.24 0.09 0.09 -0.04 2.28 2.66 2g33A1 PRO 134 HB3 0.09 -0.05 0.07 -0.04 2.02 2.10 2g33A1 PRO 134 HG2 0.09 -0.03 0.08 -0.04 2.03 2.13 2g33A1 PRO 134 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 2g33A1 PRO 134 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 2g33A1 PRO 134 HD3 -0.09 0.61 0.43 -0.04 3.65 4.56 2g33A1 PRO 135 HA 0.18 0.07 0.30 -0.51 4.44 4.48 2g33A1 PRO 135 HB2 0.06 -0.03 0.00 -0.04 2.28 2.27 2g33A1 PRO 135 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 2g33A1 PRO 135 HG2 0.06 -0.02 0.01 -0.04 2.03 2.03 2g33A1 PRO 135 HG3 0.03 0.00 0.06 -0.04 2.03 2.09 2g33A1 PRO 135 HD2 0.05 0.03 0.20 -0.04 3.68 3.93 2g33A1 PRO 135 HD3 0.03 0.20 0.21 -0.04 3.65 4.04 2g33A1 ASN 136 H 0.14 -0.02 -0.88 -0.55 8.53 7.23 2g33A1 ASN 136 HA 0.01 0.03 0.71 -0.75 4.76 4.76 2g33A1 ASN 136 HB2 0.06 -0.06 0.08 -0.04 2.88 2.91 2g33A1 ASN 136 HB3 -0.01 0.08 0.07 -0.04 2.79 2.89 2g33A1 ASN 136 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 2g33A1 ASN 136 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 2g33A1 ALA 137 H -0.20 0.15 0.10 -0.55 8.40 7.90 2g33A1 ALA 137 HA -1.99 0.10 0.31 -0.75 4.34 2.02 2g33A1 ALA 137 HB3 -1.00 -0.01 0.06 -0.04 1.41 0.42 2g33A1 PRO 138 HA -0.21 0.13 0.78 -0.51 4.44 4.62 2g33A1 PRO 138 HB2 -0.32 0.03 0.01 -0.04 2.28 1.96 2g33A1 PRO 138 HB3 -0.23 0.05 0.04 -0.04 2.02 1.84 2g33A1 PRO 138 HG2 -0.09 -0.02 0.13 -0.04 2.03 2.01 2g33A1 PRO 138 HG3 -0.24 -0.02 0.07 -0.04 2.03 1.80 2g33A1 PRO 138 HD2 -1.09 0.06 0.22 -0.04 3.68 2.82 2g33A1 PRO 138 HD3 -1.52 0.18 0.16 -0.04 3.65 2.43 2g33A1 ILE 139 H -0.08 0.17 0.16 -0.55 8.25 7.95 2g33A1 ILE 139 HA 0.23 0.28 0.97 -0.75 4.18 4.90 2g33A1 ILE 139 HB 0.02 -0.02 -0.04 -0.04 1.89 1.81 2g33A1 ILE 139 HG12 -0.05 0.23 -0.41 -0.04 1.49 1.23 2g33A1 ILE 139 HG13 -0.09 0.05 -0.58 -0.04 1.21 0.54 2g33A1 ILE 139 HG23 0.08 -0.35 0.10 -0.04 0.93 0.71 2g33A1 ILE 139 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 2g33A1 LEU 140 H 0.10 0.12 0.07 -0.55 8.37 8.11 2g33A1 LEU 140 HA 0.02 0.29 0.81 -0.75 4.35 4.71 2g33A1 LEU 140 HB2 -0.11 -0.03 0.10 -0.04 1.64 1.56 2g33A1 LEU 140 HB3 -0.85 0.04 0.15 -0.04 1.64 0.93 2g33A1 LEU 140 HG 0.11 -0.05 -0.16 -0.04 1.64 1.51 2g33A1 LEU 140 HD13 -0.41 -0.01 -0.03 -0.04 0.93 0.44 2g33A1 LEU 140 HD23 -0.34 0.02 -0.09 -0.04 0.89 0.44 2g33A1 SER 141 H 0.06 0.10 -0.15 -0.55 8.46 7.92 2g33A1 SER 141 HA 0.15 -0.03 0.30 -0.75 4.49 4.15 2g33A1 SER 141 HB2 0.06 -0.08 0.09 -0.04 3.95 3.98 2g33A1 SER 141 HB3 0.06 -0.02 0.08 -0.04 3.93 4.02 2g33A1 THR 142 H 0.15 0.01 0.18 -0.55 8.28 8.07 2g33A1 THR 142 HA 0.21 0.11 0.51 -0.75 4.39 4.46 2g33A1 THR 142 HB 0.04 -0.04 0.03 -0.04 4.32 4.30 2g33A1 THR 142 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 2g33A1 LEU 143 H 0.06 0.11 0.13 -0.55 8.37 8.12 2g33A1 LEU 143 HA 0.06 0.09 0.34 -0.75 4.35 4.08 2g33A1 LEU 143 HB2 0.02 0.03 0.20 -0.04 1.64 1.85 2g33A1 LEU 143 HB3 0.03 -0.00 0.11 -0.04 1.64 1.74 2g33A1 LEU 143 HG 0.05 0.01 0.15 -0.04 1.64 1.80 2g33A1 LEU 143 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 2g33A1 LEU 143 HD23 0.05 0.00 0.05 -0.04 0.89 0.95 2g33A1 PRO 144 HA 0.02 0.07 0.41 -0.51 4.44 4.43 2g33A1 PRO 144 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.20 2g33A1 PRO 144 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2g33A1 PRO 144 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 2g33A1 PRO 144 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 2g33A1 PRO 144 HD2 0.04 -0.02 0.12 -0.04 3.68 3.78 2g33A1 PRO 144 HD3 0.06 0.46 0.02 -0.04 3.65 4.15 2g33A1 GLU 145 H 0.03 -0.14 -0.78 -0.55 8.60 7.17 2g33A1 GLU 145 HA 0.02 -0.09 0.27 -0.75 4.29 3.73 2g33A1 THR 146 H 0.01 -0.01 0.10 -0.55 8.28 7.83 2g33A1 THR 146 HA 0.01 0.09 0.34 -0.75 4.39 4.08 2g33A1 THR 147 H 0.01 -0.04 0.12 -0.55 8.28 7.82 2g33A1 THR 147 HA 0.00 0.21 0.75 -0.75 4.39 4.61 2g33A1 VAL 148 H 0.00 -0.02 0.07 -0.55 8.24 7.75 2g33A1 VAL 148 HA 0.00 0.04 0.19 -0.75 4.13 3.61