============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 4 0.840 -3.166 59.699 8.311 -99.200 -91.000 TYR 14 0.840 4.935 44.504 13.567 -99.200 -91.000 HIS 16 0.900 11.427 53.369 18.199 -99.200 -91.000 TRP 18 1.040 10.378 59.247 18.021 -99.200 -91.000 TRP6 18 1.020 9.950 57.221 19.172 -99.200 -91.000 PHE 31 1.000 16.249 41.500 11.162 -99.200 -91.000 TRP 34 1.040 24.140 39.496 11.268 -99.200 -91.000 TRP6 34 1.020 23.798 39.207 13.589 -99.200 -91.000 HIS 52 0.900 3.396 47.708 5.742 -99.200 -91.000 PHE 59 1.000 15.385 41.310 3.544 -99.200 -91.000 TRP 66 1.040 8.539 36.010 3.939 -99.200 -91.000 TRP6 66 1.020 10.811 36.469 4.405 -99.200 -91.000 TYR 69 0.840 2.739 34.148 12.950 -99.200 -91.000 PHE 71 1.000 -6.101 39.885 16.097 -99.200 -91.000 HIS 85 0.900 7.139 37.268 -2.817 -99.200 -91.000 TYR 89 0.840 -0.503 30.379 6.106 -99.200 -91.000 TRP 91 1.040 -1.740 31.431 15.072 -99.200 -91.000 TRP6 91 1.020 0.484 30.695 15.383 -99.200 -91.000 PHE 105 1.000 7.522 27.389 8.120 -99.200 -91.000 HIS 130 0.900 21.041 29.518 10.993 -99.200 -91.000 PHE 131 1.000 13.762 33.691 17.020 -99.200 -91.000 TYR 133 0.840 13.426 39.888 18.752 -99.200 -91.000 TRP 152 1.040 15.960 26.005 19.219 -99.200 -91.000 TRP6 152 1.020 15.829 26.857 17.021 -99.200 -91.000 HIS 159 0.900 23.084 43.163 23.775 -99.200 -91.000 HIS 165 0.900 20.115 65.157 17.879 -99.200 -91.000 TRP 169 1.040 6.334 70.118 23.508 -99.200 -91.000 TRP6 169 1.020 7.180 69.002 25.412 -99.200 -91.000 TRP 172 1.040 11.416 64.800 24.785 -99.200 -91.000 TRP6 172 1.020 13.058 63.151 24.382 -99.200 -91.000 PHE 177 1.000 6.994 52.951 20.883 -99.200 -91.000 TRP 186 1.040 11.882 71.388 23.512 -99.200 -91.000 TRP6 186 1.020 12.345 69.937 21.703 -99.200 -91.000 TYR 196 0.840 15.490 59.164 20.093 -99.200 -91.000 HIS 201 0.900 19.061 41.357 22.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m33A1 ARG 5 HA 0.03 0.01 0.22 -0.75 4.34 3.85 3m33A1 GLU 6 H 0.03 0.17 0.15 -0.55 8.60 8.40 3m33A1 GLU 6 HA 0.03 0.16 0.64 -0.75 4.29 4.36 3m33A1 GLU 6 HB2 0.02 0.06 0.12 -0.04 2.09 2.24 3m33A1 GLU 6 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 3m33A1 GLU 6 HG2 0.01 -0.03 0.13 -0.04 2.34 2.41 3m33A1 GLU 6 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 3m33A1 SER 7 H 0.04 0.09 -0.05 -0.55 8.46 8.00 3m33A1 SER 7 HA 0.02 0.09 0.44 -0.75 4.49 4.29 3m33A1 SER 7 HB2 0.05 0.03 0.02 -0.04 3.95 4.00 3m33A1 SER 7 HB3 0.03 0.06 0.04 -0.04 3.93 4.02 3m33A1 TYR 8 H 0.15 0.15 -0.55 -0.55 8.29 7.49 3m33A1 TYR 8 HA -0.01 0.10 0.54 -0.75 4.56 4.44 3m33A1 TYR 8 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.02 3m33A1 TYR 8 HB3 -0.01 0.25 0.08 -0.04 2.98 3.26 3m33A1 TYR 8 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.10 3m33A1 TYR 8 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 3m33A1 ASP 9 H 0.02 0.27 -0.08 -0.55 8.40 8.06 3m33A1 ASP 9 HA -0.35 0.08 0.40 -0.75 4.63 4.00 3m33A1 ASP 9 HB2 -0.03 0.04 0.20 -0.04 2.71 2.87 3m33A1 ASP 9 HB3 -0.07 0.01 0.02 -0.04 2.70 2.63 3m33A1 ARG 10 H -0.05 0.47 -0.14 -0.55 8.46 8.19 3m33A1 ARG 10 HA -0.05 0.04 0.36 -0.75 4.34 3.93 3m33A1 ARG 10 HB2 -0.02 0.13 0.14 -0.04 1.90 2.11 3m33A1 ARG 10 HB3 -0.02 0.03 0.00 -0.04 1.80 1.77 3m33A1 ARG 10 HG2 -0.01 0.01 0.04 -0.04 1.67 1.66 3m33A1 ARG 10 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 3m33A1 ARG 10 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 3m33A1 ARG 10 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3m33A1 LEU 11 H -0.07 0.37 -0.25 -0.55 8.37 7.88 3m33A1 LEU 11 HA -0.05 -0.05 0.37 -0.75 4.35 3.87 3m33A1 LEU 11 HB2 -0.01 0.10 0.19 -0.04 1.64 1.87 3m33A1 LEU 11 HB3 -0.07 0.13 0.18 -0.04 1.64 1.84 3m33A1 LEU 11 HG -0.05 0.00 -0.12 -0.04 1.64 1.43 3m33A1 LEU 11 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 3m33A1 LEU 11 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 3m33A1 ALA 12 H -0.32 0.70 -0.16 -0.55 8.40 8.07 3m33A1 ALA 12 HA -0.17 -0.02 0.38 -0.75 4.34 3.77 3m33A1 ALA 12 HB3 -0.47 0.01 0.08 -0.04 1.41 0.98 3m33A1 ARG 13 H -0.14 0.83 0.05 -0.55 8.46 8.64 3m33A1 ARG 13 HA -0.06 0.05 0.42 -0.75 4.34 3.99 3m33A1 ARG 13 HB2 -0.06 0.06 0.17 -0.04 1.90 2.02 3m33A1 ARG 13 HB3 -0.04 -0.05 0.01 -0.04 1.80 1.67 3m33A1 ARG 13 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3m33A1 ARG 13 HG3 -0.08 0.09 -0.02 -0.04 1.67 1.62 3m33A1 ARG 13 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 3m33A1 ARG 13 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 3m33A1 GLU 14 H -0.07 0.60 -0.25 -0.55 8.60 8.34 3m33A1 GLU 14 HA -0.02 0.01 0.40 -0.75 4.29 3.92 3m33A1 GLU 14 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 3m33A1 GLU 14 HB3 0.02 -0.12 0.02 -0.04 1.99 1.86 3m33A1 GLU 14 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 3m33A1 GLU 14 HG3 -0.01 0.20 0.01 -0.04 2.34 2.49 3m33A1 LEU 15 H -0.08 0.81 0.17 -0.55 8.37 8.72 3m33A1 LEU 15 HA -0.12 -0.05 0.48 -0.75 4.35 3.91 3m33A1 LEU 15 HB2 -0.14 0.06 0.06 -0.04 1.64 1.58 3m33A1 LEU 15 HB3 -0.38 -0.03 0.09 -0.04 1.64 1.28 3m33A1 LEU 15 HG -0.13 0.21 0.08 -0.04 1.64 1.77 3m33A1 LEU 15 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.69 3m33A1 LEU 15 HD23 -0.28 -0.04 -0.02 -0.04 0.89 0.51 3m33A1 GLY 16 H -0.06 0.44 -0.49 -0.55 8.43 7.77 3m33A1 GLY 16 HA2 -0.02 0.04 0.52 -0.51 4.01 4.05 3m33A1 GLY 16 HA3 -0.05 0.08 0.27 -0.51 4.01 3.79 3m33A1 GLY 17 H -0.04 0.31 -0.36 -0.55 8.43 7.79 3m33A1 GLY 17 HA2 -0.14 0.04 0.33 -0.51 4.01 3.73 3m33A1 GLY 17 HA3 -0.30 -0.06 0.36 -0.51 4.01 3.50 3m33A1 TYR 18 H 0.04 0.07 -0.38 -0.55 8.29 7.47 3m33A1 TYR 18 HA 0.00 0.23 0.90 -0.75 4.56 4.94 3m33A1 TYR 18 HB2 -0.03 -0.07 0.05 -0.04 3.06 2.97 3m33A1 TYR 18 HB3 -0.06 0.06 0.18 -0.04 2.98 3.12 3m33A1 TYR 18 HD2 0.01 0.12 -0.00 -0.04 7.15 7.24 3m33A1 TYR 18 HE2 0.02 -0.14 0.01 -0.04 6.85 6.70 3m33A1 ARG 19 H -0.04 0.70 -0.07 -0.55 8.46 8.50 3m33A1 ARG 19 HA -0.22 0.12 0.89 -0.75 4.34 4.38 3m33A1 ARG 19 HB2 -0.12 0.06 -0.02 -0.04 1.90 1.79 3m33A1 ARG 19 HB3 -0.21 -0.01 0.11 -0.04 1.80 1.65 3m33A1 ARG 19 HG2 -0.09 -0.00 -0.08 -0.04 1.67 1.46 3m33A1 ARG 19 HG3 -0.00 -0.10 -0.33 -0.04 1.67 1.19 3m33A1 ARG 19 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 3m33A1 ARG 19 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 3m33A1 HIS 20 H -0.52 0.06 0.14 -0.55 8.41 7.54 3m33A1 HIS 20 HA -1.00 0.18 0.80 -0.75 4.63 3.86 3m33A1 HIS 20 HB2 -1.11 -0.04 0.15 -0.04 3.26 2.23 3m33A1 HIS 20 HB3 -3.27 -0.02 0.07 -0.04 3.20 -0.06 3m33A1 HIS 20 HD2 -0.79 0.10 -0.06 -0.04 6.97 6.17 3m33A1 HIS 20 HE1 0.15 -0.02 0.09 -0.04 7.75 7.93 3m33A1 PRO 21 HA -0.13 0.09 0.29 -0.51 4.44 4.17 3m33A1 PRO 21 HB2 0.11 -0.02 -0.08 -0.04 2.28 2.24 3m33A1 PRO 21 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 3m33A1 PRO 21 HG2 0.25 -0.01 0.07 -0.04 2.03 2.30 3m33A1 PRO 21 HG3 0.10 0.13 0.08 -0.04 2.03 2.29 3m33A1 PRO 21 HD2 -0.09 0.06 0.24 -0.04 3.68 3.85 3m33A1 PRO 21 HD3 -0.58 0.27 0.39 -0.04 3.65 3.68 3m33A1 TRP 22 H -0.29 0.07 -0.19 -0.55 7.97 7.01 3m33A1 TRP 22 HA -0.05 0.05 0.65 -0.75 4.62 4.52 3m33A1 TRP 22 HB2 -0.05 -0.06 0.18 -0.04 3.23 3.26 3m33A1 TRP 22 HB3 -0.13 0.09 0.13 -0.04 3.23 3.28 3m33A1 TRP 22 HD1 0.07 0.29 -0.27 -0.04 7.22 7.26 3m33A1 TRP 22 HE1 0.06 -0.08 -0.17 -0.04 10.20 9.96 3m33A1 TRP 22 HE3 -0.28 -0.02 0.11 -0.04 7.59 7.35 3m33A1 TRP 22 HZ2 -0.37 -0.03 -0.04 -0.04 7.44 6.96 3m33A1 TRP 22 HZ3 -1.21 0.04 0.13 -0.04 7.13 6.05 3m33A1 TRP 22 HH2 -1.36 0.04 0.05 -0.04 7.19 5.88 3m33A1 ALA 23 H 0.20 0.02 0.18 -0.55 8.40 8.24 3m33A1 ALA 23 HA 0.05 0.12 0.65 -0.75 4.34 4.40 3m33A1 ALA 23 HB3 0.12 -0.02 0.12 -0.04 1.41 1.58 3m33A1 ARG 24 H 0.08 0.27 0.23 -0.55 8.46 8.49 3m33A1 ARG 24 HA 0.34 0.29 0.79 -0.75 4.34 5.01 3m33A1 ARG 24 HB2 0.39 -0.05 -0.10 -0.04 1.90 2.10 3m33A1 ARG 24 HB3 0.47 0.08 -0.31 -0.04 1.80 2.00 3m33A1 ARG 24 HG2 -0.00 -0.05 0.08 -0.04 1.67 1.66 3m33A1 ARG 24 HG3 0.06 -0.07 -0.16 -0.04 1.67 1.46 3m33A1 ARG 24 HD2 -0.23 -0.05 -0.13 -0.04 3.22 2.77 3m33A1 ARG 24 HD3 -0.60 0.31 -0.17 -0.04 3.22 2.72 3m33A1 VAL 25 H 0.22 0.49 0.29 -0.55 8.24 8.70 3m33A1 VAL 25 HA 0.08 0.16 0.95 -0.75 4.13 4.56 3m33A1 VAL 25 HB 0.13 -0.02 0.13 -0.04 2.12 2.32 3m33A1 VAL 25 HG13 0.06 0.02 -0.14 -0.04 0.97 0.87 3m33A1 VAL 25 HG23 0.09 -0.00 -0.06 -0.04 0.95 0.93 3m33A1 LEU 26 H 0.04 0.15 0.13 -0.55 8.37 8.14 3m33A1 LEU 26 HA 0.01 0.10 0.73 -0.75 4.35 4.44 3m33A1 LEU 26 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 3m33A1 LEU 26 HB3 0.00 0.19 0.05 -0.04 1.64 1.83 3m33A1 LEU 26 HG 0.01 -0.04 -0.02 -0.04 1.64 1.56 3m33A1 LEU 26 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 3m33A1 LEU 26 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 3m33A1 SER 27 H 0.01 0.70 0.35 -0.55 8.46 8.97 3m33A1 SER 27 HA 0.05 0.12 0.78 -0.75 4.49 4.69 3m33A1 SER 27 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 3m33A1 SER 27 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 3m33A1 GLY 28 H -0.00 0.13 -0.01 -0.55 8.43 8.00 3m33A1 GLY 28 HA2 0.00 0.18 0.69 -0.51 4.01 4.38 3m33A1 GLY 28 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 3m33A1 PRO 29 HA -0.01 0.01 0.35 -0.51 4.44 4.29 3m33A1 PRO 29 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.18 3m33A1 PRO 29 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 3m33A1 PRO 29 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 3m33A1 PRO 29 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 3m33A1 PRO 29 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 3m33A1 PRO 29 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 3m33A1 ASP 30 H -0.01 0.09 0.16 -0.55 8.40 8.09 3m33A1 ASP 30 HA -0.02 0.16 0.40 -0.75 4.63 4.41 3m33A1 ASP 30 HB2 -0.02 0.09 0.15 -0.04 2.71 2.89 3m33A1 ASP 30 HB3 -0.02 -0.08 0.13 -0.04 2.70 2.69 3m33A1 PRO 31 HA -0.04 0.11 0.30 -0.51 4.44 4.30 3m33A1 PRO 31 HB2 -0.03 0.00 -0.12 -0.04 2.28 2.09 3m33A1 PRO 31 HB3 -0.02 0.06 -0.08 -0.04 2.02 1.95 3m33A1 PRO 31 HG2 -0.05 0.04 -0.15 -0.04 2.03 1.83 3m33A1 PRO 31 HG3 -0.01 0.08 -0.13 -0.04 2.03 1.93 3m33A1 PRO 31 HD2 -0.04 0.06 0.14 -0.04 3.68 3.80 3m33A1 PRO 31 HD3 -0.02 0.21 0.13 -0.04 3.65 3.93 3m33A1 GLU 32 H -0.06 0.10 -0.51 -0.55 8.60 7.58 3m33A1 GLU 32 HA -0.10 0.20 0.88 -0.75 4.29 4.52 3m33A1 GLU 32 HB2 -0.08 0.04 -0.04 -0.04 2.09 1.97 3m33A1 GLU 32 HB3 -0.08 -0.02 0.07 -0.04 1.99 1.91 3m33A1 GLU 32 HG2 -0.24 0.01 -0.09 -0.04 2.34 1.98 3m33A1 GLU 32 HG3 -0.14 -0.02 -0.28 -0.04 2.34 1.86 3m33A1 LEU 33 H -0.04 0.49 -0.19 -0.55 8.37 8.07 3m33A1 LEU 33 HA 0.01 0.07 0.35 -0.75 4.35 4.03 3m33A1 LEU 33 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 3m33A1 LEU 33 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 3m33A1 LEU 33 HG -0.02 0.05 0.09 -0.04 1.64 1.72 3m33A1 LEU 33 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 3m33A1 LEU 33 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 3m33A1 THR 34 H -0.13 0.18 -0.36 -0.55 8.28 7.41 3m33A1 THR 34 HA -0.21 0.09 0.28 -0.75 4.39 3.81 3m33A1 THR 34 HB -0.45 0.03 -0.04 -0.04 4.32 3.82 3m33A1 THR 34 HG23 -0.86 0.01 -0.09 -0.04 1.22 0.23 3m33A1 PHE 35 H -0.12 0.12 -0.34 -0.55 8.34 7.45 3m33A1 PHE 35 HA -0.35 0.05 0.33 -0.75 4.62 3.89 3m33A1 PHE 35 HB2 -0.27 -0.02 0.04 -0.04 3.15 2.87 3m33A1 PHE 35 HB3 -0.18 0.17 0.09 -0.04 3.06 3.10 3m33A1 PHE 35 HD2 -0.14 0.04 -0.24 -0.04 7.28 6.91 3m33A1 PHE 35 HE2 -0.16 0.00 -0.26 -0.04 7.38 6.92 3m33A1 PHE 35 HZ -0.15 -0.02 -0.24 -0.04 7.32 6.87 3m33A1 ASP 36 H 0.08 0.40 -0.23 -0.55 8.40 8.11 3m33A1 ASP 36 HA -0.03 0.03 0.37 -0.75 4.63 4.25 3m33A1 ASP 36 HB2 0.09 0.11 0.10 -0.04 2.71 2.97 3m33A1 ASP 36 HB3 0.23 0.01 -0.06 -0.04 2.70 2.84 3m33A1 LEU 37 H -0.01 0.49 -0.15 -0.55 8.37 8.15 3m33A1 LEU 37 HA 0.08 0.04 0.45 -0.75 4.35 4.16 3m33A1 LEU 37 HB2 0.02 0.08 0.15 -0.04 1.64 1.84 3m33A1 LEU 37 HB3 0.15 -0.02 -0.07 -0.04 1.64 1.66 3m33A1 LEU 37 HG 0.02 0.05 -0.02 -0.04 1.64 1.65 3m33A1 LEU 37 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 3m33A1 LEU 37 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 3m33A1 TRP 38 H 0.06 0.59 -0.14 -0.55 7.97 7.94 3m33A1 TRP 38 HA -0.11 0.02 0.35 -0.75 4.62 4.13 3m33A1 TRP 38 HB2 -0.24 0.06 0.10 -0.04 3.23 3.11 3m33A1 TRP 38 HB3 -0.18 -0.02 -0.07 -0.04 3.23 2.91 3m33A1 TRP 38 HD1 -0.05 -0.05 -0.13 -0.04 7.22 6.95 3m33A1 TRP 38 HE1 -0.01 -0.03 -0.07 -0.04 10.20 10.05 3m33A1 TRP 38 HE3 -0.06 0.04 -0.16 -0.04 7.59 7.37 3m33A1 TRP 38 HZ2 0.01 0.01 -0.12 -0.04 7.44 7.29 3m33A1 TRP 38 HZ3 0.02 -0.01 -0.38 -0.04 7.13 6.72 3m33A1 TRP 38 HH2 0.02 -0.07 -0.39 -0.04 7.19 6.71 3m33A1 LEU 39 H -0.23 0.56 -0.21 -0.55 8.37 7.93 3m33A1 LEU 39 HA -0.24 0.01 0.31 -0.75 4.35 3.67 3m33A1 LEU 39 HB2 -0.83 -0.04 0.02 -0.04 1.64 0.75 3m33A1 LEU 39 HB3 -0.61 0.09 0.13 -0.04 1.64 1.20 3m33A1 LEU 39 HG -0.70 0.06 -0.29 -0.04 1.64 0.67 3m33A1 LEU 39 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.63 3m33A1 LEU 39 HD23 -0.86 -0.03 -0.12 -0.04 0.89 -0.16 3m33A1 SER 40 H -0.02 0.55 -0.15 -0.55 8.46 8.30 3m33A1 SER 40 HA 0.15 0.03 0.35 -0.75 4.49 4.26 3m33A1 SER 40 HB2 0.27 -0.02 0.10 -0.04 3.95 4.25 3m33A1 SER 40 HB3 0.10 0.06 0.15 -0.04 3.93 4.20 3m33A1 ARG 41 H 0.03 0.43 -0.26 -0.55 8.46 8.10 3m33A1 ARG 41 HA 0.01 0.01 0.38 -0.75 4.34 3.99 3m33A1 ARG 41 HB2 -0.04 0.11 0.08 -0.04 1.90 2.01 3m33A1 ARG 41 HB3 -0.04 -0.07 0.02 -0.04 1.80 1.66 3m33A1 ARG 41 HG2 0.02 -0.06 0.02 -0.04 1.67 1.60 3m33A1 ARG 41 HG3 0.06 0.21 0.06 -0.04 1.67 1.96 3m33A1 ARG 41 HD2 0.07 -0.08 -0.07 -0.04 3.22 3.10 3m33A1 ARG 41 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 3m33A1 LEU 42 H -0.05 0.37 -0.39 -0.55 8.37 7.74 3m33A1 LEU 42 HA -0.09 0.04 0.51 -0.75 4.35 4.06 3m33A1 LEU 42 HB2 -0.10 0.12 0.08 -0.04 1.64 1.70 3m33A1 LEU 42 HB3 -0.10 -0.09 0.06 -0.04 1.64 1.47 3m33A1 LEU 42 HG -0.22 0.02 -0.05 -0.04 1.64 1.35 3m33A1 LEU 42 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.54 3m33A1 LEU 42 HD23 -0.59 -0.02 -0.02 -0.04 0.89 0.23 3m33A1 LEU 43 H 0.03 0.41 -0.35 -0.55 8.37 7.91 3m33A1 LEU 43 HA 0.07 0.02 0.71 -0.75 4.35 4.39 3m33A1 LEU 43 HB2 0.11 0.07 0.08 -0.04 1.64 1.86 3m33A1 LEU 43 HB3 0.15 0.03 -0.22 -0.04 1.64 1.56 3m33A1 LEU 43 HG 0.07 0.20 -0.13 -0.04 1.64 1.75 3m33A1 LEU 43 HD13 0.30 -0.01 -0.14 -0.04 0.93 1.03 3m33A1 LEU 43 HD23 0.22 -0.02 -0.18 -0.04 0.89 0.87 3m33A1 THR 44 H 0.07 0.10 0.28 -0.55 8.28 8.18 3m33A1 THR 44 HA 0.04 0.27 0.83 -0.75 4.39 4.78 3m33A1 THR 44 HB 0.03 0.02 0.16 -0.04 4.32 4.48 3m33A1 THR 44 HG23 0.02 0.05 -0.23 -0.04 1.22 1.03 3m33A1 PRO 45 HA 0.05 0.26 0.26 -0.51 4.44 4.49 3m33A1 PRO 45 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.21 3m33A1 PRO 45 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 3m33A1 PRO 45 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 3m33A1 PRO 45 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 3m33A1 PRO 45 HD2 0.03 0.03 0.19 -0.04 3.68 3.88 3m33A1 PRO 45 HD3 0.03 0.18 0.25 -0.04 3.65 4.08 3m33A1 GLN 46 H 0.04 -0.00 -0.55 -0.55 8.47 7.42 3m33A1 GLN 46 HA 0.04 0.24 0.92 -0.75 4.36 4.80 3m33A1 GLN 46 HB2 0.03 -0.01 0.00 -0.04 2.15 2.14 3m33A1 GLN 46 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 3m33A1 GLN 46 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 3m33A1 GLN 46 HG3 0.02 0.06 -0.03 -0.04 2.39 2.40 3m33A1 GLN 46 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.88 3m33A1 GLN 46 HE22 0.02 0.03 -0.10 -0.04 7.69 7.60 3m33A1 THR 47 H 0.07 0.57 0.05 -0.55 8.28 8.42 3m33A1 THR 47 HA 0.07 0.06 0.48 -0.75 4.39 4.24 3m33A1 THR 47 HB 0.10 0.04 0.26 -0.04 4.32 4.68 3m33A1 THR 47 HG23 0.07 0.01 -0.19 -0.04 1.22 1.07 3m33A1 ARG 48 H 0.09 0.12 0.32 -0.55 8.46 8.43 3m33A1 ARG 48 HA 0.15 0.18 1.01 -0.75 4.34 4.93 3m33A1 ARG 48 HB2 0.13 -0.20 0.34 -0.04 1.90 2.13 3m33A1 ARG 48 HB3 0.13 0.12 0.13 -0.04 1.80 2.13 3m33A1 ARG 48 HG2 0.05 -0.01 0.17 -0.04 1.67 1.84 3m33A1 ARG 48 HG3 -0.01 0.09 0.13 -0.04 1.67 1.83 3m33A1 ARG 48 HD2 0.07 -0.02 -0.08 -0.04 3.22 3.15 3m33A1 ARG 48 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 3m33A1 VAL 49 H 0.12 0.78 0.38 -0.55 8.24 8.97 3m33A1 VAL 49 HA -0.13 0.21 0.96 -0.75 4.13 4.42 3m33A1 VAL 49 HB -0.48 -0.01 0.21 -0.04 2.12 1.80 3m33A1 VAL 49 HG13 -1.22 -0.03 -0.22 -0.04 0.97 -0.54 3m33A1 VAL 49 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 3m33A1 LEU 50 H -0.43 0.74 0.43 -0.55 8.37 8.57 3m33A1 LEU 50 HA -0.63 0.30 0.81 -0.75 4.35 4.07 3m33A1 LEU 50 HB2 -2.34 0.06 -0.02 -0.04 1.64 -0.70 3m33A1 LEU 50 HB3 -0.61 -0.03 0.18 -0.04 1.64 1.14 3m33A1 LEU 50 HG -0.17 -0.06 -0.41 -0.04 1.64 0.96 3m33A1 LEU 50 HD13 -0.21 0.02 -0.18 -0.04 0.93 0.52 3m33A1 LEU 50 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 3m33A1 GLU 51 H -0.39 0.72 0.29 -0.55 8.60 8.68 3m33A1 GLU 51 HA -0.28 0.26 1.11 -0.75 4.29 4.63 3m33A1 GLU 51 HB2 -0.49 0.02 -0.07 -0.04 2.09 1.51 3m33A1 GLU 51 HB3 -0.03 -0.08 0.12 -0.04 1.99 1.96 3m33A1 GLU 51 HG2 -0.09 0.13 -0.38 -0.04 2.34 1.96 3m33A1 GLU 51 HG3 0.04 -0.01 -0.13 -0.04 2.34 2.20 3m33A1 ALA 52 H -0.17 0.61 0.29 -0.55 8.40 8.58 3m33A1 ALA 52 HA -1.12 0.03 0.82 -0.75 4.34 3.32 3m33A1 ALA 52 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.37 3m33A1 GLY 53 H -0.68 0.34 0.36 -0.55 8.43 7.91 3m33A1 GLY 53 HA2 -0.04 -0.07 0.55 -0.51 4.01 3.94 3m33A1 GLY 53 HA3 -0.16 0.06 0.52 -0.51 4.01 3.93 3m33A1 CYS 54 H -0.07 0.37 0.02 -0.55 8.50 8.27 3m33A1 CYS 54 HA -0.09 0.12 0.12 -0.75 4.58 3.97 3m33A1 CYS 54 HB2 0.08 -0.09 -0.03 -0.04 2.97 2.89 3m33A1 CYS 54 HB3 0.06 0.04 -0.05 -0.04 2.97 2.99 3m33A1 GLY 55 H 0.12 -0.02 -0.35 -0.55 8.43 7.64 3m33A1 GLY 55 HA2 0.27 -0.02 0.26 -0.51 4.01 4.01 3m33A1 GLY 55 HA3 0.25 0.11 0.40 -0.51 4.01 4.26 3m33A1 HIS 56 H 0.11 0.20 0.17 -0.55 8.41 8.35 3m33A1 HIS 56 HA 0.04 0.19 0.52 -0.75 4.63 4.63 3m33A1 HIS 56 HB2 0.02 0.01 0.08 -0.04 3.26 3.34 3m33A1 HIS 56 HB3 0.04 -0.05 0.03 -0.04 3.20 3.17 3m33A1 HIS 56 HD2 0.01 0.02 -0.07 -0.04 6.97 6.89 3m33A1 HIS 56 HE1 0.04 0.15 0.10 -0.04 7.75 7.99 3m33A1 GLY 57 H -0.11 0.48 -0.49 -0.55 8.43 7.76 3m33A1 GLY 57 HA2 -0.05 -0.05 0.21 -0.51 4.01 3.60 3m33A1 GLY 57 HA3 -0.07 0.18 0.33 -0.51 4.01 3.95 3m33A1 PRO 58 HA -0.12 0.16 0.31 -0.51 4.44 4.28 3m33A1 PRO 58 HB2 -0.06 0.03 -0.06 -0.04 2.28 2.15 3m33A1 PRO 58 HB3 -0.12 0.07 0.04 -0.04 2.02 1.97 3m33A1 PRO 58 HG2 -0.13 -0.02 0.06 -0.04 2.03 1.91 3m33A1 PRO 58 HG3 -0.23 0.10 0.04 -0.04 2.03 1.90 3m33A1 PRO 58 HD2 -0.29 0.28 0.18 -0.04 3.68 3.81 3m33A1 PRO 58 HD3 -1.16 0.06 -0.11 -0.04 3.65 2.40 3m33A1 ASP 59 H -0.04 0.16 -0.15 -0.55 8.40 7.81 3m33A1 ASP 59 HA 0.10 0.14 0.53 -0.75 4.63 4.65 3m33A1 ASP 59 HB2 0.17 0.01 0.00 -0.04 2.71 2.85 3m33A1 ASP 59 HB3 0.29 0.04 -0.10 -0.04 2.70 2.89 3m33A1 ALA 60 H -0.09 0.03 -0.27 -0.55 8.40 7.53 3m33A1 ALA 60 HA -1.73 0.05 0.38 -0.75 4.34 2.28 3m33A1 ALA 60 HB3 -0.10 0.04 -0.01 -0.04 1.41 1.29 3m33A1 ALA 61 H -0.17 0.52 -0.36 -0.55 8.40 7.84 3m33A1 ALA 61 HA 0.02 0.05 0.31 -0.75 4.34 3.96 3m33A1 ALA 61 HB3 -0.07 0.01 0.01 -0.04 1.41 1.32 3m33A1 ARG 62 H -0.19 0.29 -0.18 -0.55 8.46 7.82 3m33A1 ARG 62 HA -0.24 0.09 0.49 -0.75 4.34 3.92 3m33A1 ARG 62 HB2 -0.20 -0.01 0.09 -0.04 1.90 1.74 3m33A1 ARG 62 HB3 -0.24 0.00 0.19 -0.04 1.80 1.71 3m33A1 ARG 62 HG2 -1.20 0.01 -0.23 -0.04 1.67 0.21 3m33A1 ARG 62 HG3 -0.42 -0.02 0.02 -0.04 1.67 1.20 3m33A1 ARG 62 HD2 -0.17 -0.02 -0.03 -0.04 3.22 2.95 3m33A1 ARG 62 HD3 -0.13 -0.02 -0.06 -0.04 3.22 2.96 3m33A1 PHE 63 H -0.31 0.60 -0.02 -0.55 8.34 8.07 3m33A1 PHE 63 HA -0.16 0.18 0.82 -0.75 4.62 4.71 3m33A1 PHE 63 HB2 -0.57 0.05 -0.05 -0.04 3.15 2.54 3m33A1 PHE 63 HB3 -0.04 -0.01 -0.08 -0.04 3.06 2.89 3m33A1 PHE 63 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.17 3m33A1 PHE 63 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 3m33A1 PHE 63 HZ 0.01 -0.08 -0.04 -0.04 7.32 7.17 3m33A1 GLY 64 H -0.61 0.26 -0.09 -0.55 8.43 7.44 3m33A1 GLY 64 HA2 -0.22 -0.08 0.28 -0.51 4.01 3.48 3m33A1 GLY 64 HA3 -0.22 0.26 0.33 -0.51 4.01 3.87 3m33A1 PRO 65 HA -0.32 0.11 0.35 -0.51 4.44 4.07 3m33A1 PRO 65 HB2 -0.18 0.01 -0.10 -0.04 2.28 1.97 3m33A1 PRO 65 HB3 -0.25 -0.03 0.06 -0.04 2.02 1.75 3m33A1 PRO 65 HG2 -0.24 0.06 0.00 -0.04 2.03 1.81 3m33A1 PRO 65 HG3 -0.75 -0.04 0.01 -0.04 2.03 1.22 3m33A1 PRO 65 HD2 -0.25 0.11 -0.47 -0.04 3.68 3.03 3m33A1 PRO 65 HD3 -0.33 0.22 -0.07 -0.04 3.65 3.43 3m33A1 GLN 66 H -0.03 0.44 -0.58 -0.55 8.47 7.76 3m33A1 GLN 66 HA 0.01 0.02 0.35 -0.75 4.36 3.99 3m33A1 GLN 66 HB2 0.09 0.23 0.06 -0.04 2.15 2.48 3m33A1 GLN 66 HB3 0.09 -0.04 -0.08 -0.04 2.02 1.96 3m33A1 GLN 66 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 3m33A1 GLN 66 HG3 -0.02 -0.04 -0.09 -0.04 2.39 2.20 3m33A1 GLN 66 HE21 0.04 -0.06 0.01 -0.04 6.97 6.92 3m33A1 GLN 66 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 3m33A1 ALA 67 H 0.13 0.35 -0.36 -0.55 8.40 7.98 3m33A1 ALA 67 HA 0.13 0.23 0.71 -0.75 4.34 4.66 3m33A1 ALA 67 HB3 0.32 0.03 -0.03 -0.04 1.41 1.70 3m33A1 ALA 68 H 0.11 0.29 0.11 -0.55 8.40 8.36 3m33A1 ALA 68 HA 0.08 0.09 0.53 -0.75 4.34 4.28 3m33A1 ALA 68 HB3 0.07 -0.01 -0.22 -0.04 1.41 1.21 3m33A1 ARG 69 H 0.17 0.38 0.11 -0.55 8.46 8.56 3m33A1 ARG 69 HA 0.21 0.17 0.55 -0.75 4.34 4.51 3m33A1 ARG 69 HB2 0.13 0.09 -0.12 -0.04 1.90 1.96 3m33A1 ARG 69 HB3 0.17 -0.10 0.08 -0.04 1.80 1.90 3m33A1 ARG 69 HG2 0.24 -0.07 -0.21 -0.04 1.67 1.60 3m33A1 ARG 69 HG3 0.19 0.05 0.03 -0.04 1.67 1.90 3m33A1 ARG 69 HD2 0.11 -0.01 -0.00 -0.04 3.22 3.28 3m33A1 ARG 69 HD3 0.14 0.02 -0.01 -0.04 3.22 3.32 3m33A1 TRP 70 H 0.39 0.29 0.03 -0.55 7.97 8.12 3m33A1 TRP 70 HA 0.11 0.14 0.95 -0.75 4.62 5.07 3m33A1 TRP 70 HB2 0.16 0.11 -0.01 -0.04 3.23 3.44 3m33A1 TRP 70 HB3 0.17 -0.03 0.14 -0.04 3.23 3.47 3m33A1 TRP 70 HD1 0.05 -0.03 -0.31 -0.04 7.22 6.89 3m33A1 TRP 70 HE1 0.01 -0.13 -0.18 -0.04 10.20 9.86 3m33A1 TRP 70 HE3 0.09 0.11 -0.15 -0.04 7.59 7.60 3m33A1 TRP 70 HZ2 0.01 -0.11 -0.27 -0.04 7.44 7.03 3m33A1 TRP 70 HZ3 0.04 0.07 -0.25 -0.04 7.13 6.95 3m33A1 TRP 70 HH2 -0.10 -0.03 -0.20 -0.04 7.19 6.81 3m33A1 ALA 71 H -0.01 0.79 0.25 -0.55 8.40 8.88 3m33A1 ALA 71 HA 0.27 0.23 1.01 -0.75 4.34 5.10 3m33A1 ALA 71 HB3 0.19 0.00 0.16 -0.04 1.41 1.71 3m33A1 ALA 72 H 0.32 0.73 0.44 -0.55 8.40 9.34 3m33A1 ALA 72 HA 0.01 0.16 0.96 -0.75 4.34 4.72 3m33A1 ALA 72 HB3 0.25 -0.01 -0.13 -0.04 1.41 1.47 3m33A1 TYR 73 H -0.14 0.50 0.40 -0.55 8.29 8.49 3m33A1 TYR 73 HA 0.21 0.23 0.96 -0.75 4.56 5.20 3m33A1 TYR 73 HB2 0.35 0.09 0.10 -0.04 3.06 3.56 3m33A1 TYR 73 HB3 0.30 0.04 -0.10 -0.04 2.98 3.19 3m33A1 TYR 73 HD2 0.18 0.09 -0.22 -0.04 7.15 7.16 3m33A1 TYR 73 HE2 0.03 0.03 -0.14 -0.04 6.85 6.73 3m33A1 ASP 74 H 0.30 0.60 0.40 -0.55 8.40 9.15 3m33A1 ASP 74 HA 0.26 0.10 0.47 -0.75 4.63 4.72 3m33A1 ASP 74 HB2 0.13 -0.07 -0.08 -0.04 2.71 2.66 3m33A1 ASP 74 HB3 0.18 0.06 0.00 -0.04 2.70 2.90 3m33A1 PHE 75 H 0.31 0.09 0.20 -0.55 8.34 8.39 3m33A1 PHE 75 HA 0.13 0.12 0.47 -0.75 4.62 4.58 3m33A1 PHE 75 HB2 0.05 0.06 0.09 -0.04 3.15 3.31 3m33A1 PHE 75 HB3 0.06 -0.03 0.16 -0.04 3.06 3.21 3m33A1 PHE 75 HD2 0.03 -0.04 -0.12 -0.04 7.28 7.11 3m33A1 PHE 75 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 3m33A1 PHE 75 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3m33A1 SER 76 H 0.21 0.04 0.06 -0.55 8.46 8.22 3m33A1 SER 76 HA -0.08 0.17 0.40 -0.75 4.49 4.22 3m33A1 SER 76 HB2 0.16 0.10 0.11 -0.04 3.95 4.27 3m33A1 SER 76 HB3 0.11 0.01 0.14 -0.04 3.93 4.15 3m33A1 PRO 77 HA -0.03 0.14 0.34 -0.51 4.44 4.38 3m33A1 PRO 77 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 3m33A1 PRO 77 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 3m33A1 PRO 77 HG2 -0.10 0.03 0.11 -0.04 2.03 2.03 3m33A1 PRO 77 HG3 -0.17 0.13 0.14 -0.04 2.03 2.08 3m33A1 PRO 77 HD2 -0.07 0.01 0.22 -0.04 3.68 3.80 3m33A1 PRO 77 HD3 -0.32 0.28 0.32 -0.04 3.65 3.89 3m33A1 GLU 78 H -0.00 0.11 -0.10 -0.55 8.60 8.07 3m33A1 GLU 78 HA 0.01 0.13 0.39 -0.75 4.29 4.07 3m33A1 GLU 78 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 3m33A1 GLU 78 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 3m33A1 GLU 78 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 3m33A1 GLU 78 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 3m33A1 LEU 79 H 0.04 0.02 -0.24 -0.55 8.37 7.64 3m33A1 LEU 79 HA 0.06 0.05 0.34 -0.75 4.35 4.04 3m33A1 LEU 79 HB2 0.07 -0.06 0.04 -0.04 1.64 1.64 3m33A1 LEU 79 HB3 0.09 0.11 -0.01 -0.04 1.64 1.79 3m33A1 LEU 79 HG 0.14 0.10 -0.50 -0.04 1.64 1.35 3m33A1 LEU 79 HD13 0.10 0.00 -0.11 -0.04 0.93 0.88 3m33A1 LEU 79 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.96 3m33A1 LEU 80 H 0.05 0.43 -0.38 -0.55 8.37 7.92 3m33A1 LEU 80 HA 0.06 0.06 0.33 -0.75 4.35 4.05 3m33A1 LEU 80 HB2 0.03 0.13 0.01 -0.04 1.64 1.77 3m33A1 LEU 80 HB3 0.04 -0.00 -0.10 -0.04 1.64 1.53 3m33A1 LEU 80 HG 0.07 0.21 -0.19 -0.04 1.64 1.69 3m33A1 LEU 80 HD13 0.09 0.04 -0.27 -0.04 0.93 0.75 3m33A1 LEU 80 HD23 0.11 -0.03 -0.15 -0.04 0.89 0.78 3m33A1 LYS 81 H 0.02 0.35 -0.30 -0.55 8.42 7.94 3m33A1 LYS 81 HA 0.01 0.03 0.47 -0.75 4.32 4.08 3m33A1 LYS 81 HB2 0.01 0.20 0.19 -0.04 1.87 2.24 3m33A1 LYS 81 HB3 0.01 -0.05 0.00 -0.04 1.79 1.72 3m33A1 LYS 81 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 3m33A1 LYS 81 HG3 0.00 0.15 0.09 -0.04 1.46 1.67 3m33A1 LYS 81 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 3m33A1 LYS 81 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 3m33A1 LYS 81 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 3m33A1 LYS 81 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3m33A1 LEU 82 H 0.04 0.32 -0.12 -0.55 8.37 8.06 3m33A1 LEU 82 HA 0.03 0.01 0.49 -0.75 4.35 4.13 3m33A1 LEU 82 HB2 0.10 0.13 0.13 -0.04 1.64 1.96 3m33A1 LEU 82 HB3 0.08 0.01 0.05 -0.04 1.64 1.74 3m33A1 LEU 82 HG 0.03 0.05 0.05 -0.04 1.64 1.74 3m33A1 LEU 82 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3m33A1 LEU 82 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 3m33A1 ALA 83 H 0.06 0.36 -0.23 -0.55 8.40 8.04 3m33A1 ALA 83 HA 0.02 0.22 0.04 -0.75 4.34 3.87 3m33A1 ALA 83 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 3m33A1 ARG 84 H 0.01 0.55 -0.19 -0.55 8.46 8.28 3m33A1 ARG 84 HA -0.04 0.13 0.30 -0.75 4.34 3.97 3m33A1 ARG 84 HB2 -0.01 0.03 0.13 -0.04 1.90 2.00 3m33A1 ARG 84 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 3m33A1 ARG 84 HG2 -0.04 0.01 -0.00 -0.04 1.67 1.60 3m33A1 ARG 84 HG3 -0.01 0.11 0.01 -0.04 1.67 1.73 3m33A1 ARG 84 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3m33A1 ARG 84 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 3m33A1 ALA 85 H -0.00 0.40 -0.18 -0.55 8.40 8.07 3m33A1 ALA 85 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3m33A1 ALA 85 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 3m33A1 ASN 86 H -0.00 0.60 -0.19 -0.55 8.53 8.39 3m33A1 ASN 86 HA -0.01 -0.06 0.42 -0.75 4.76 4.37 3m33A1 ASN 86 HB2 0.03 0.12 0.13 -0.04 2.88 3.12 3m33A1 ASN 86 HB3 -0.03 0.03 0.10 -0.04 2.79 2.86 3m33A1 ASN 86 HD21 0.01 -0.14 -0.17 -0.04 7.03 6.68 3m33A1 ASN 86 HD22 -0.02 0.29 -0.16 -0.04 7.74 7.81 3m33A1 ALA 87 H -0.08 0.50 -0.38 -0.55 8.40 7.89 3m33A1 ALA 87 HA -0.17 0.18 0.89 -0.75 4.34 4.48 3m33A1 ALA 87 HB3 -0.38 -0.02 -0.15 -0.04 1.41 0.82 3m33A1 PRO 88 HA -0.06 0.16 0.39 -0.51 4.44 4.42 3m33A1 PRO 88 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 3m33A1 PRO 88 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 3m33A1 PRO 88 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 3m33A1 PRO 88 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3m33A1 PRO 88 HD2 0.05 0.03 0.14 -0.04 3.68 3.86 3m33A1 PRO 88 HD3 -0.04 0.34 -0.28 -0.04 3.65 3.62 3m33A1 HIS 89 H -0.20 0.08 -0.24 -0.55 8.41 7.50 3m33A1 HIS 89 HA 0.03 0.07 0.51 -0.75 4.63 4.49 3m33A1 HIS 89 HB2 0.05 0.05 -0.02 -0.04 3.26 3.29 3m33A1 HIS 89 HB3 0.01 -0.04 0.03 -0.04 3.20 3.16 3m33A1 HIS 89 HD2 0.04 -0.03 -0.34 -0.04 6.97 6.60 3m33A1 HIS 89 HE1 -0.11 0.08 0.06 -0.04 7.75 7.73 3m33A1 ALA 90 H -0.43 0.36 -0.39 -0.55 8.40 7.39 3m33A1 ALA 90 HA 0.18 0.08 0.46 -0.75 4.34 4.31 3m33A1 ALA 90 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.35 3m33A1 ASP 91 H 0.20 0.46 0.29 -0.55 8.40 8.80 3m33A1 ASP 91 HA -0.04 0.15 0.93 -0.75 4.63 4.91 3m33A1 ASP 91 HB2 0.27 -0.05 0.23 -0.04 2.71 3.12 3m33A1 ASP 91 HB3 0.08 -0.01 0.04 -0.04 2.70 2.77 3m33A1 VAL 92 H -0.18 0.22 0.09 -0.55 8.24 7.82 3m33A1 VAL 92 HA 0.10 0.29 0.91 -0.75 4.13 4.68 3m33A1 VAL 92 HB -0.04 -0.00 0.02 -0.04 2.12 2.06 3m33A1 VAL 92 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 3m33A1 VAL 92 HG23 0.03 0.02 -0.34 -0.04 0.95 0.62 3m33A1 TYR 93 H 0.30 0.60 0.49 -0.55 8.29 9.14 3m33A1 TYR 93 HA 0.08 0.15 0.91 -0.75 4.56 4.94 3m33A1 TYR 93 HB2 0.17 -0.04 0.02 -0.04 3.06 3.18 3m33A1 TYR 93 HB3 0.05 -0.02 -0.07 -0.04 2.98 2.90 3m33A1 TYR 93 HD2 0.06 0.02 -0.07 -0.04 7.15 7.12 3m33A1 TYR 93 HE2 0.06 0.05 -0.12 -0.04 6.85 6.79 3m33A1 GLU 94 H 0.17 0.18 0.17 -0.55 8.60 8.59 3m33A1 GLU 94 HA 0.18 0.31 0.82 -0.75 4.29 4.85 3m33A1 GLU 94 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 3m33A1 GLU 94 HB3 0.08 -0.03 0.23 -0.04 1.99 2.22 3m33A1 GLU 94 HG2 -0.03 -0.04 -0.09 -0.04 2.34 2.14 3m33A1 GLU 94 HG3 -0.06 0.11 -0.02 -0.04 2.34 2.34 3m33A1 TRP 95 H 0.36 0.60 0.18 -0.55 7.97 8.56 3m33A1 TRP 95 HA 0.05 0.12 0.73 -0.75 4.62 4.76 3m33A1 TRP 95 HB2 -0.05 0.11 -0.40 -0.04 3.23 2.85 3m33A1 TRP 95 HB3 -0.22 -0.02 -0.11 -0.04 3.23 2.84 3m33A1 TRP 95 HD1 -0.02 0.01 0.14 -0.04 7.22 7.31 3m33A1 TRP 95 HE1 -0.06 0.55 -0.07 -0.04 10.20 10.59 3m33A1 TRP 95 HE3 -1.83 -0.01 -0.11 -0.04 7.59 5.60 3m33A1 TRP 95 HZ2 -0.10 0.22 -0.63 -0.04 7.44 6.89 3m33A1 TRP 95 HZ3 -0.45 0.01 -0.11 -0.04 7.13 6.55 3m33A1 TRP 95 HH2 -0.13 0.04 -0.18 -0.04 7.19 6.88 3m33A1 ASN 96 H 0.02 0.23 0.11 -0.55 8.53 8.35 3m33A1 ASN 96 HA 0.07 0.16 0.78 -0.75 4.76 5.01 3m33A1 ASN 96 HB2 -0.08 0.03 0.17 -0.04 2.88 2.95 3m33A1 ASN 96 HB3 0.28 0.03 0.07 -0.04 2.79 3.12 3m33A1 ASN 96 HD21 0.04 0.03 -0.05 -0.04 7.03 7.01 3m33A1 ASN 96 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 3m33A1 GLY 97 H -2.23 0.07 -0.34 -0.55 8.43 5.39 3m33A1 GLY 97 HA2 -3.13 0.05 0.16 -0.51 4.01 0.58 3m33A1 GLY 97 HA3 -0.83 0.04 0.32 -0.51 4.01 3.03 3m33A1 LYS 98 H -0.65 -0.04 -0.37 -0.55 8.42 6.81 3m33A1 LYS 98 HA -0.09 0.25 0.91 -0.75 4.32 4.64 3m33A1 LYS 98 HB2 -0.09 -0.06 -0.08 -0.04 1.87 1.60 3m33A1 LYS 98 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 3m33A1 LYS 98 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.29 3m33A1 LYS 98 HG3 -0.11 0.07 -0.09 -0.04 1.46 1.29 3m33A1 LYS 98 HD2 -0.25 0.10 -0.30 -0.04 1.69 1.20 3m33A1 LYS 98 HD3 -0.14 -0.05 -0.08 -0.04 1.68 1.36 3m33A1 LYS 98 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.80 3m33A1 LYS 98 HE3 -0.11 -0.02 -0.05 -0.04 2.99 2.76 3m33A1 GLY 99 H 0.08 0.09 0.08 -0.55 8.43 8.13 3m33A1 GLY 99 HA2 0.09 0.00 0.29 -0.51 4.01 3.88 3m33A1 GLY 99 HA3 0.14 0.03 0.41 -0.51 4.01 4.08 3m33A1 GLU 100 H 0.08 0.03 0.12 -0.55 8.60 8.29 3m33A1 GLU 100 HA 0.02 0.06 0.38 -0.75 4.29 3.99 3m33A1 GLU 100 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 3m33A1 GLU 100 HB3 -0.06 0.11 0.03 -0.04 1.99 2.02 3m33A1 GLU 100 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 3m33A1 GLU 100 HG3 0.02 -0.08 0.01 -0.04 2.34 2.25 3m33A1 LEU 101 H -0.15 0.06 0.09 -0.55 8.37 7.82 3m33A1 LEU 101 HA -1.10 0.09 0.38 -0.75 4.35 2.97 3m33A1 LEU 101 HB2 -0.27 -0.04 -0.00 -0.04 1.64 1.28 3m33A1 LEU 101 HB3 -0.49 0.04 0.02 -0.04 1.64 1.17 3m33A1 LEU 101 HG -0.12 -0.07 0.06 -0.04 1.64 1.46 3m33A1 LEU 101 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.77 3m33A1 LEU 101 HD23 -0.16 0.02 -0.09 -0.04 0.89 0.62 3m33A1 PRO 102 HA -0.32 0.01 0.44 -0.51 4.44 4.06 3m33A1 PRO 102 HB2 -0.53 0.01 -0.11 -0.04 2.28 1.62 3m33A1 PRO 102 HB3 -0.19 0.06 0.03 -0.04 2.02 1.87 3m33A1 PRO 102 HG2 -0.66 0.02 -0.06 -0.04 2.03 1.29 3m33A1 PRO 102 HG3 -0.88 0.04 0.01 -0.04 2.03 1.16 3m33A1 PRO 102 HD2 -1.26 0.07 0.12 -0.04 3.68 2.56 3m33A1 PRO 102 HD3 -2.99 0.16 0.13 -0.04 3.65 0.91 3m33A1 ALA 103 H -0.11 0.08 0.17 -0.55 8.40 7.99 3m33A1 ALA 103 HA -0.11 0.04 0.49 -0.75 4.34 4.00 3m33A1 ALA 103 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 3m33A1 GLY 104 H -0.07 0.11 0.17 -0.55 8.43 8.09 3m33A1 GLY 104 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 3m33A1 GLY 104 HA3 0.08 0.14 0.44 -0.51 4.01 4.16 3m33A1 LEU 105 H -0.24 0.30 -0.25 -0.55 8.37 7.63 3m33A1 LEU 105 HA -0.86 0.05 0.14 -0.75 4.35 2.93 3m33A1 LEU 105 HB2 -0.46 0.15 0.01 -0.04 1.64 1.30 3m33A1 LEU 105 HB3 -0.19 -0.13 0.03 -0.04 1.64 1.31 3m33A1 LEU 105 HG 0.14 0.05 -0.23 -0.04 1.64 1.56 3m33A1 LEU 105 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.23 3m33A1 LEU 105 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 3m33A1 GLY 106 H -0.11 -0.04 -0.15 -0.55 8.43 7.58 3m33A1 GLY 106 HA2 -0.11 -0.01 0.18 -0.51 4.01 3.57 3m33A1 GLY 106 HA3 -0.06 0.20 0.55 -0.51 4.01 4.19 3m33A1 ALA 107 H -0.17 -0.12 -0.09 -0.55 8.40 7.48 3m33A1 ALA 107 HA -1.02 0.06 0.32 -0.75 4.34 2.95 3m33A1 ALA 107 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 3m33A1 PRO 108 HA -0.15 0.20 0.29 -0.51 4.44 4.26 3m33A1 PRO 108 HB2 -0.03 -0.04 -0.14 -0.04 2.28 2.02 3m33A1 PRO 108 HB3 -0.03 0.09 -0.25 -0.04 2.02 1.79 3m33A1 PRO 108 HG2 -0.07 -0.02 0.03 -0.04 2.03 1.93 3m33A1 PRO 108 HG3 -0.06 0.00 0.02 -0.04 2.03 1.95 3m33A1 PRO 108 HD2 -0.17 0.06 0.09 -0.04 3.68 3.63 3m33A1 PRO 108 HD3 -0.12 0.11 0.55 -0.04 3.65 4.14 3m33A1 PHE 109 H 0.15 0.54 0.41 -0.55 8.34 8.89 3m33A1 PHE 109 HA 0.02 0.20 0.98 -0.75 4.62 5.06 3m33A1 PHE 109 HB2 0.04 -0.03 -0.03 -0.04 3.15 3.08 3m33A1 PHE 109 HB3 -0.00 0.11 0.04 -0.04 3.06 3.16 3m33A1 PHE 109 HD2 -0.01 0.02 -0.31 -0.04 7.28 6.95 3m33A1 PHE 109 HE2 -0.03 -0.05 -0.18 -0.04 7.38 7.08 3m33A1 PHE 109 HZ -0.06 0.14 -0.36 -0.04 7.32 7.00 3m33A1 GLY 110 H 0.17 0.35 0.39 -0.55 8.43 8.79 3m33A1 GLY 110 HA2 0.11 0.11 0.78 -0.51 4.01 4.51 3m33A1 GLY 110 HA3 0.10 -0.00 0.43 -0.51 4.01 4.02 3m33A1 LEU 111 H 0.14 0.42 0.20 -0.55 8.37 8.58 3m33A1 LEU 111 HA 0.14 0.28 0.87 -0.75 4.35 4.89 3m33A1 LEU 111 HB2 0.04 0.09 -0.11 -0.04 1.64 1.62 3m33A1 LEU 111 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 3m33A1 LEU 111 HG -0.12 -0.07 -0.38 -0.04 1.64 1.02 3m33A1 LEU 111 HD13 0.00 0.04 -0.08 -0.04 0.93 0.85 3m33A1 LEU 111 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.60 3m33A1 ILE 112 H 0.13 0.65 0.34 -0.55 8.25 8.81 3m33A1 ILE 112 HA -0.13 0.30 1.07 -0.75 4.18 4.67 3m33A1 ILE 112 HB 0.27 -0.03 0.15 -0.04 1.89 2.24 3m33A1 ILE 112 HG12 0.07 -0.04 -0.13 -0.04 1.49 1.35 3m33A1 ILE 112 HG13 -0.04 0.05 -0.07 -0.04 1.21 1.12 3m33A1 ILE 112 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.84 3m33A1 ILE 112 HD13 0.21 -0.04 -0.37 -0.04 0.88 0.64 3m33A1 VAL 113 H -0.20 0.70 0.41 -0.55 8.24 8.60 3m33A1 VAL 113 HA -0.20 0.32 1.21 -0.75 4.13 4.70 3m33A1 VAL 113 HB -0.18 0.01 -0.19 -0.04 2.12 1.72 3m33A1 VAL 113 HG13 -0.27 0.01 -0.11 -0.04 0.97 0.56 3m33A1 VAL 113 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3m33A1 SER 114 H -0.05 0.63 0.35 -0.55 8.46 8.84 3m33A1 SER 114 HA -0.06 0.18 0.73 -0.75 4.49 4.59 3m33A1 SER 114 HB2 0.08 0.02 -0.06 -0.04 3.95 3.94 3m33A1 SER 114 HB3 0.22 -0.02 0.11 -0.04 3.93 4.20 3m33A1 ARG 115 H -0.14 0.27 0.07 -0.55 8.46 8.10 3m33A1 ARG 115 HA -0.59 0.05 0.94 -0.75 4.34 3.99 3m33A1 ARG 115 HB2 -0.21 -0.04 0.04 -0.04 1.90 1.64 3m33A1 ARG 115 HB3 -0.21 0.03 0.19 -0.04 1.80 1.76 3m33A1 ARG 115 HG2 -0.34 0.12 -0.15 -0.04 1.67 1.26 3m33A1 ARG 115 HG3 -0.73 -0.05 0.00 -0.04 1.67 0.84 3m33A1 ARG 115 HD2 -0.13 0.02 -0.02 -0.04 3.22 3.06 3m33A1 ARG 115 HD3 -0.17 0.00 -0.05 -0.04 3.22 2.96 3m33A1 ARG 116 H -0.51 0.50 0.32 -0.55 8.46 8.21 3m33A1 ARG 116 HA -0.13 -0.00 0.48 -0.75 4.34 3.93 3m33A1 ARG 116 HB2 -0.02 0.19 -0.01 -0.04 1.90 2.01 3m33A1 ARG 116 HB3 0.04 -0.02 0.25 -0.04 1.80 2.02 3m33A1 ARG 116 HG2 -0.16 -0.12 -0.13 -0.04 1.67 1.22 3m33A1 ARG 116 HG3 -0.33 -0.03 -0.14 -0.04 1.67 1.12 3m33A1 ARG 116 HD2 -0.22 -0.11 -0.13 -0.04 3.22 2.72 3m33A1 ARG 116 HD3 -0.17 0.05 -0.08 -0.04 3.22 2.98 3m33A1 GLY 117 H 0.02 -0.06 -0.51 -0.55 8.43 7.34 3m33A1 GLY 117 HA2 0.19 0.17 0.64 -0.51 4.01 4.50 3m33A1 GLY 117 HA3 -0.04 0.11 0.24 -0.51 4.01 3.81 3m33A1 PRO 118 HA 0.05 0.04 0.42 -0.51 4.44 4.45 3m33A1 PRO 118 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.23 3m33A1 PRO 118 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 3m33A1 PRO 118 HG2 0.03 -0.01 0.00 -0.04 2.03 2.02 3m33A1 PRO 118 HG3 0.06 0.08 0.05 -0.04 2.03 2.18 3m33A1 PRO 118 HD2 -0.04 0.16 -0.13 -0.04 3.68 3.63 3m33A1 PRO 118 HD3 0.07 0.18 0.12 -0.04 3.65 3.98 3m33A1 THR 119 H -0.01 0.11 0.20 -0.55 8.28 8.03 3m33A1 THR 119 HA -0.05 0.29 0.89 -0.75 4.39 4.77 3m33A1 THR 119 HB -0.21 -0.00 0.05 -0.04 4.32 4.11 3m33A1 THR 119 HG23 -0.20 0.04 -0.10 -0.04 1.22 0.92 3m33A1 SER 120 H -0.05 0.06 0.10 -0.55 8.46 8.02 3m33A1 SER 120 HA -0.10 0.13 0.48 -0.75 4.49 4.25 3m33A1 SER 120 HB2 -0.09 0.07 0.08 -0.04 3.95 3.97 3m33A1 SER 120 HB3 -0.08 -0.00 0.11 -0.04 3.93 3.92 3m33A1 VAL 121 H -0.04 0.06 -0.54 -0.55 8.24 7.18 3m33A1 VAL 121 HA -0.01 0.12 0.22 -0.75 4.13 3.70 3m33A1 VAL 121 HB 0.12 -0.03 -0.06 -0.04 2.12 2.10 3m33A1 VAL 121 HG13 0.09 0.02 -0.29 -0.04 0.97 0.75 3m33A1 VAL 121 HG23 0.13 0.02 -0.13 -0.04 0.95 0.92 3m33A1 ILE 122 H -0.23 0.33 -0.66 -0.55 8.25 7.13 3m33A1 ILE 122 HA -0.67 0.05 0.25 -0.75 4.18 3.05 3m33A1 ILE 122 HB -0.32 0.10 0.04 -0.04 1.89 1.66 3m33A1 ILE 122 HG12 -1.53 -0.01 -0.07 -0.04 1.49 -0.16 3m33A1 ILE 122 HG13 -0.60 -0.07 -0.04 -0.04 1.21 0.47 3m33A1 ILE 122 HG23 -0.47 0.00 -0.34 -0.04 0.93 0.09 3m33A1 ILE 122 HD13 -0.32 0.02 0.01 -0.04 0.88 0.54 3m33A1 LEU 123 H -0.18 0.37 -0.29 -0.55 8.37 7.73 3m33A1 LEU 123 HA -0.16 0.11 0.34 -0.75 4.35 3.89 3m33A1 LEU 123 HB2 -0.09 0.11 0.09 -0.04 1.64 1.71 3m33A1 LEU 123 HB3 -0.07 -0.02 0.09 -0.04 1.64 1.60 3m33A1 LEU 123 HG -0.13 -0.06 0.03 -0.04 1.64 1.44 3m33A1 LEU 123 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.83 3m33A1 LEU 123 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 3m33A1 ARG 124 H -0.11 0.35 -0.53 -0.55 8.46 7.61 3m33A1 ARG 124 HA -0.02 0.15 0.82 -0.75 4.34 4.54 3m33A1 ARG 124 HB2 0.06 0.07 -0.02 -0.04 1.90 1.97 3m33A1 ARG 124 HB3 0.08 -0.06 0.07 -0.04 1.80 1.85 3m33A1 ARG 124 HG2 0.00 0.03 -0.09 -0.04 1.67 1.57 3m33A1 ARG 124 HG3 0.17 0.00 -0.09 -0.04 1.67 1.71 3m33A1 ARG 124 HD2 0.01 0.07 -0.34 -0.04 3.22 2.92 3m33A1 ARG 124 HD3 0.03 -0.02 -0.12 -0.04 3.22 3.07 3m33A1 LEU 125 H -0.26 0.48 -0.30 -0.55 8.37 7.75 3m33A1 LEU 125 HA -0.13 -0.04 0.31 -0.75 4.35 3.74 3m33A1 LEU 125 HB2 -0.76 0.17 0.10 -0.04 1.64 1.12 3m33A1 LEU 125 HB3 -0.80 -0.04 -0.04 -0.04 1.64 0.72 3m33A1 LEU 125 HG -0.58 0.05 0.06 -0.04 1.64 1.13 3m33A1 LEU 125 HD13 -1.70 -0.01 -0.06 -0.04 0.93 -0.88 3m33A1 LEU 125 HD23 -0.27 -0.02 -0.10 -0.04 0.89 0.45 3m33A1 PRO 126 HA 0.15 0.10 0.47 -0.51 4.44 4.65 3m33A1 PRO 126 HB2 0.03 -0.00 -0.06 -0.04 2.28 2.21 3m33A1 PRO 126 HB3 0.07 0.02 0.07 -0.04 2.02 2.13 3m33A1 PRO 126 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 3m33A1 PRO 126 HG3 0.07 0.10 0.06 -0.04 2.03 2.22 3m33A1 PRO 126 HD2 -0.07 0.13 -0.33 -0.04 3.68 3.37 3m33A1 PRO 126 HD3 -0.17 0.13 0.02 -0.04 3.65 3.59 3m33A1 GLU 127 H 0.02 0.35 -0.38 -0.55 8.60 8.05 3m33A1 GLU 127 HA 0.03 0.13 0.68 -0.75 4.29 4.38 3m33A1 GLU 127 HB2 0.03 0.08 0.03 -0.04 2.09 2.18 3m33A1 GLU 127 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 3m33A1 GLU 127 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.24 3m33A1 GLU 127 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 3m33A1 LEU 128 H 0.07 0.30 -0.16 -0.55 8.37 8.03 3m33A1 LEU 128 HA 0.14 0.10 0.69 -0.75 4.35 4.52 3m33A1 LEU 128 HB2 0.09 0.03 -0.04 -0.04 1.64 1.69 3m33A1 LEU 128 HB3 0.24 -0.07 -0.06 -0.04 1.64 1.71 3m33A1 LEU 128 HG 0.08 0.10 -0.17 -0.04 1.64 1.61 3m33A1 LEU 128 HD13 0.12 -0.02 -0.17 -0.04 0.93 0.82 3m33A1 LEU 128 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 3m33A1 ALA 129 H 0.16 0.56 0.10 -0.55 8.40 8.67 3m33A1 ALA 129 HA 0.23 0.09 0.66 -0.75 4.34 4.57 3m33A1 ALA 129 HB3 0.43 0.00 0.03 -0.04 1.41 1.84 3m33A1 ALA 130 H 0.12 0.54 0.27 -0.55 8.40 8.78 3m33A1 ALA 130 HA 0.03 0.07 0.60 -0.75 4.34 4.29 3m33A1 ALA 130 HB3 0.02 0.00 -0.06 -0.04 1.41 1.33 3m33A1 PRO 131 HA -0.06 0.05 0.57 -0.51 4.44 4.49 3m33A1 PRO 131 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 3m33A1 PRO 131 HB3 -0.05 0.02 0.12 -0.04 2.02 2.06 3m33A1 PRO 131 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 3m33A1 PRO 131 HG3 -0.02 0.05 0.10 -0.04 2.03 2.13 3m33A1 PRO 131 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 3m33A1 PRO 131 HD3 -0.00 0.13 0.23 -0.04 3.65 3.97 3m33A1 ASP 132 H -0.18 0.16 0.24 -0.55 8.40 8.06 3m33A1 ASP 132 HA -0.23 0.03 0.37 -0.75 4.63 4.04 3m33A1 ASP 132 HB2 -0.06 0.26 0.22 -0.04 2.71 3.09 3m33A1 ASP 132 HB3 -0.10 -0.05 0.20 -0.04 2.70 2.71 3m33A1 ALA 133 H -0.07 0.24 -0.26 -0.55 8.40 7.75 3m33A1 ALA 133 HA 0.07 0.20 0.72 -0.75 4.34 4.57 3m33A1 ALA 133 HB3 0.24 -0.02 0.06 -0.04 1.41 1.64 3m33A1 HIS 134 H 0.24 0.57 0.39 -0.55 8.41 9.06 3m33A1 HIS 134 HA 0.20 0.27 1.07 -0.75 4.63 5.41 3m33A1 HIS 134 HB2 0.05 0.00 0.16 -0.04 3.26 3.44 3m33A1 HIS 134 HB3 0.07 -0.06 0.00 -0.04 3.20 3.18 3m33A1 HIS 134 HD2 -0.01 -0.07 -0.10 -0.04 6.97 6.74 3m33A1 HIS 134 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 3m33A1 PHE 135 H 0.56 0.61 0.33 -0.55 8.34 9.29 3m33A1 PHE 135 HA 0.12 0.27 1.03 -0.75 4.62 5.28 3m33A1 PHE 135 HB2 -0.08 0.02 -0.04 -0.04 3.15 3.00 3m33A1 PHE 135 HB3 0.20 -0.09 0.07 -0.04 3.06 3.21 3m33A1 PHE 135 HD2 -0.01 -0.03 -0.14 -0.04 7.28 7.07 3m33A1 PHE 135 HE2 -0.06 -0.05 -0.19 -0.04 7.38 7.04 3m33A1 PHE 135 HZ -0.13 -0.02 -0.10 -0.04 7.32 7.02 3m33A1 LEU 136 H -0.40 0.74 0.40 -0.55 8.37 8.56 3m33A1 LEU 136 HA -0.08 0.29 1.24 -0.75 4.35 5.04 3m33A1 LEU 136 HB2 -0.07 0.03 -0.09 -0.04 1.64 1.46 3m33A1 LEU 136 HB3 -0.15 -0.02 0.09 -0.04 1.64 1.52 3m33A1 LEU 136 HG -0.06 -0.06 -0.29 -0.04 1.64 1.19 3m33A1 LEU 136 HD13 0.16 0.02 -0.02 -0.04 0.93 1.05 3m33A1 LEU 136 HD23 -0.46 0.02 -0.13 -0.04 0.89 0.27 3m33A1 TYR 137 H 0.07 0.62 0.43 -0.55 8.29 8.86 3m33A1 TYR 137 HA -0.10 0.30 1.09 -0.75 4.56 5.10 3m33A1 TYR 137 HB2 -0.39 0.02 -0.13 -0.04 3.06 2.51 3m33A1 TYR 137 HB3 -0.05 -0.02 0.08 -0.04 2.98 2.96 3m33A1 TYR 137 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.02 3m33A1 TYR 137 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 3m33A1 VAL 138 H -0.73 0.42 0.44 -0.55 8.24 7.82 3m33A1 VAL 138 HA -0.37 0.32 0.78 -0.75 4.13 4.11 3m33A1 VAL 138 HB -0.38 -0.03 0.07 -0.04 2.12 1.74 3m33A1 VAL 138 HG13 -1.09 -0.00 0.07 -0.04 0.97 -0.10 3m33A1 VAL 138 HG23 -0.27 0.02 -0.10 -0.04 0.95 0.56 3m33A1 GLY 139 H -0.23 0.42 0.32 -0.55 8.43 8.40 3m33A1 GLY 139 HA2 -0.26 0.20 0.91 -0.51 4.01 4.35 3m33A1 GLY 139 HA3 0.13 -0.01 0.37 -0.51 4.01 3.99 3m33A1 PRO 140 HA 0.00 0.14 0.43 -0.51 4.44 4.50 3m33A1 PRO 140 HB2 0.26 0.03 0.18 -0.04 2.28 2.72 3m33A1 PRO 140 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 3m33A1 PRO 140 HG2 0.18 0.02 -0.00 -0.04 2.03 2.18 3m33A1 PRO 140 HG3 0.15 0.12 0.10 -0.04 2.03 2.36 3m33A1 PRO 140 HD2 0.16 0.03 0.15 -0.04 3.68 3.98 3m33A1 PRO 140 HD3 0.08 0.14 0.29 -0.04 3.65 4.12 3m33A1 ARG 141 H 0.14 0.09 -0.52 -0.55 8.46 7.61 3m33A1 ARG 141 HA 0.16 0.22 0.74 -0.75 4.34 4.70 3m33A1 ARG 141 HB2 0.15 -0.04 -0.17 -0.04 1.90 1.79 3m33A1 ARG 141 HB3 0.11 -0.12 -0.01 -0.04 1.80 1.75 3m33A1 ARG 141 HG2 0.14 0.02 0.03 -0.04 1.67 1.82 3m33A1 ARG 141 HG3 0.18 0.11 -0.38 -0.04 1.67 1.54 3m33A1 ARG 141 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.22 3m33A1 ARG 141 HD3 0.08 0.01 -0.01 -0.04 3.22 3.26 3m33A1 LEU 142 H 0.10 0.16 0.02 -0.55 8.37 8.11 3m33A1 LEU 142 HA 0.12 0.13 0.07 -0.75 4.35 3.91 3m33A1 LEU 142 HB2 0.06 0.01 0.05 -0.04 1.64 1.72 3m33A1 LEU 142 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 3m33A1 LEU 142 HG -0.02 -0.01 -0.12 -0.04 1.64 1.45 3m33A1 LEU 142 HD13 0.09 0.03 -0.13 -0.04 0.93 0.87 3m33A1 LEU 142 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 3m33A1 ASN 143 H 0.07 0.16 -0.27 -0.55 8.53 7.94 3m33A1 ASN 143 HA -0.27 0.13 0.65 -0.75 4.76 4.51 3m33A1 ASN 143 HB2 -0.21 0.07 -0.21 -0.04 2.88 2.49 3m33A1 ASN 143 HB3 -0.05 -0.02 -0.01 -0.04 2.79 2.67 3m33A1 ASN 143 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 3m33A1 ASN 143 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 3m33A1 VAL 144 H 0.77 0.23 -0.03 -0.55 8.24 8.66 3m33A1 VAL 144 HA 0.17 0.24 0.85 -0.75 4.13 4.64 3m33A1 VAL 144 HB 0.35 0.01 0.17 -0.04 2.12 2.60 3m33A1 VAL 144 HG13 0.12 -0.02 -0.02 -0.04 0.97 1.01 3m33A1 VAL 144 HG23 0.30 0.04 -0.13 -0.04 0.95 1.11 3m33A1 PRO 145 HA 0.11 0.07 0.23 -0.51 4.44 4.35 3m33A1 PRO 145 HB2 0.04 0.03 -0.02 -0.04 2.28 2.28 3m33A1 PRO 145 HB3 0.04 0.05 0.04 -0.04 2.02 2.11 3m33A1 PRO 145 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 3m33A1 PRO 145 HG3 0.04 0.06 -0.01 -0.04 2.03 2.08 3m33A1 PRO 145 HD2 0.07 0.11 0.14 -0.04 3.68 3.96 3m33A1 PRO 145 HD3 0.08 0.36 -0.25 -0.04 3.65 3.81 3m33A1 GLU 146 H 0.04 0.14 -0.27 -0.55 8.60 7.96 3m33A1 GLU 146 HA -0.00 0.05 0.30 -0.75 4.29 3.88 3m33A1 GLU 146 HB2 -0.04 0.04 -0.09 -0.04 2.09 1.96 3m33A1 GLU 146 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 3m33A1 GLU 146 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.33 3m33A1 GLU 146 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3m33A1 VAL 147 H 0.01 0.45 -0.30 -0.55 8.24 7.86 3m33A1 VAL 147 HA -0.14 0.05 0.37 -0.75 4.13 3.66 3m33A1 VAL 147 HB -0.04 0.15 0.13 -0.04 2.12 2.32 3m33A1 VAL 147 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 3m33A1 VAL 147 HG23 -0.56 -0.02 -0.02 -0.04 0.95 0.32 3m33A1 PRO 148 HA 0.07 0.06 0.46 -0.51 4.44 4.52 3m33A1 PRO 148 HB2 0.09 0.06 0.03 -0.04 2.28 2.42 3m33A1 PRO 148 HB3 0.11 0.03 0.05 -0.04 2.02 2.17 3m33A1 PRO 148 HG2 0.24 0.02 0.01 -0.04 2.03 2.26 3m33A1 PRO 148 HG3 0.21 0.04 0.01 -0.04 2.03 2.25 3m33A1 PRO 148 HD2 0.13 0.22 0.02 -0.04 3.68 4.00 3m33A1 PRO 148 HD3 0.12 0.10 0.11 -0.04 3.65 3.94 3m33A1 GLU 149 H 0.03 0.44 -0.21 -0.55 8.60 8.31 3m33A1 GLU 149 HA 0.02 0.03 0.41 -0.75 4.29 3.99 3m33A1 GLU 149 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3m33A1 GLU 149 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 3m33A1 GLU 149 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3m33A1 GLU 149 HG3 0.03 0.13 0.03 -0.04 2.34 2.49 3m33A1 ARG 150 H -0.05 0.71 -0.11 -0.55 8.46 8.46 3m33A1 ARG 150 HA -0.07 0.02 0.43 -0.75 4.34 3.96 3m33A1 ARG 150 HB2 -0.15 0.14 0.18 -0.04 1.90 2.03 3m33A1 ARG 150 HB3 -0.18 -0.07 -0.03 -0.04 1.80 1.48 3m33A1 ARG 150 HG2 -0.09 -0.04 0.02 -0.04 1.67 1.52 3m33A1 ARG 150 HG3 -0.07 -0.04 0.03 -0.04 1.67 1.55 3m33A1 ARG 150 HD2 -0.10 0.01 -0.11 -0.04 3.22 2.98 3m33A1 ARG 150 HD3 -0.13 0.04 -0.07 -0.04 3.22 3.03 3m33A1 LEU 151 H -0.07 0.56 -0.18 -0.55 8.37 8.13 3m33A1 LEU 151 HA -0.16 0.03 0.36 -0.75 4.35 3.83 3m33A1 LEU 151 HB2 0.03 0.06 0.08 -0.04 1.64 1.77 3m33A1 LEU 151 HB3 0.11 -0.01 -0.15 -0.04 1.64 1.55 3m33A1 LEU 151 HG -0.22 0.03 -0.04 -0.04 1.64 1.37 3m33A1 LEU 151 HD13 0.15 -0.03 -0.23 -0.04 0.93 0.78 3m33A1 LEU 151 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 3m33A1 ALA 152 H 0.02 0.61 -0.10 -0.55 8.40 8.39 3m33A1 ALA 152 HA 0.06 0.06 0.55 -0.75 4.34 4.26 3m33A1 ALA 152 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3m33A1 ALA 153 H -0.01 0.49 -0.23 -0.55 8.40 8.10 3m33A1 ALA 153 HA 0.00 -0.02 0.31 -0.75 4.34 3.89 3m33A1 ALA 153 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 3m33A1 VAL 154 H -0.02 0.32 -0.39 -0.55 8.24 7.60 3m33A1 VAL 154 HA 0.03 0.19 0.98 -0.75 4.13 4.57 3m33A1 VAL 154 HB -0.02 -0.05 0.15 -0.04 2.12 2.16 3m33A1 VAL 154 HG13 -0.11 0.00 -0.03 -0.04 0.97 0.78 3m33A1 VAL 154 HG23 -0.33 0.05 -0.03 -0.04 0.95 0.60 3m33A1 GLY 155 H 0.09 0.52 -0.31 -0.55 8.43 8.19 3m33A1 GLY 155 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 3m33A1 GLY 155 HA3 0.11 -0.02 0.38 -0.51 4.01 3.98 3m33A1 TRP 156 H 0.32 0.61 -0.03 -0.55 7.97 8.32 3m33A1 TRP 156 HA -0.02 0.10 0.82 -0.75 4.62 4.76 3m33A1 TRP 156 HB2 -0.04 0.03 -0.02 -0.04 3.23 3.15 3m33A1 TRP 156 HB3 -0.01 -0.05 -0.20 -0.04 3.23 2.92 3m33A1 TRP 156 HD1 -0.03 0.22 -0.54 -0.04 7.22 6.83 3m33A1 TRP 156 HE1 -0.02 0.04 -0.13 -0.04 10.20 10.05 3m33A1 TRP 156 HE3 0.05 -0.07 -0.37 -0.04 7.59 7.16 3m33A1 TRP 156 HZ2 0.00 0.08 -0.11 -0.04 7.44 7.37 3m33A1 TRP 156 HZ3 0.12 -0.01 -0.36 -0.04 7.13 6.83 3m33A1 TRP 156 HH2 0.05 0.04 -0.25 -0.04 7.19 6.99 3m33A1 ASP 157 H -0.01 0.71 0.33 -0.55 8.40 8.88 3m33A1 ASP 157 HA 0.08 0.14 0.87 -0.75 4.63 4.96 3m33A1 ASP 157 HB2 -0.04 0.05 0.14 -0.04 2.71 2.83 3m33A1 ASP 157 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 3m33A1 ILE 158 H 0.09 0.14 0.16 -0.55 8.25 8.09 3m33A1 ILE 158 HA 0.14 0.13 0.87 -0.75 4.18 4.57 3m33A1 ILE 158 HB 0.10 -0.02 0.14 -0.04 1.89 2.06 3m33A1 ILE 158 HG12 0.16 0.03 -0.07 -0.04 1.49 1.56 3m33A1 ILE 158 HG13 0.13 -0.00 -0.05 -0.04 1.21 1.25 3m33A1 ILE 158 HG23 0.12 0.02 -0.15 -0.04 0.93 0.87 3m33A1 ILE 158 HD13 0.13 -0.01 -0.01 -0.04 0.88 0.94 3m33A1 VAL 159 H 0.07 0.59 0.44 -0.55 8.24 8.80 3m33A1 VAL 159 HA 0.01 0.19 1.00 -0.75 4.13 4.58 3m33A1 VAL 159 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 3m33A1 VAL 159 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 3m33A1 VAL 159 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 3m33A1 ALA 160 H 0.02 0.42 0.31 -0.55 8.40 8.61 3m33A1 ALA 160 HA -0.00 0.14 0.63 -0.75 4.34 4.34 3m33A1 ALA 160 HB3 -0.51 0.01 -0.04 -0.04 1.41 0.83 3m33A1 GLU 161 H 0.20 0.28 0.15 -0.55 8.60 8.69 3m33A1 GLU 161 HA 0.27 0.36 0.98 -0.75 4.29 5.14 3m33A1 GLU 161 HB2 0.16 -0.00 -0.23 -0.04 2.09 1.98 3m33A1 GLU 161 HB3 0.13 -0.03 0.02 -0.04 1.99 2.07 3m33A1 GLU 161 HG2 -0.08 -0.04 -0.20 -0.04 2.34 1.98 3m33A1 GLU 161 HG3 0.17 0.17 0.11 -0.04 2.34 2.75 3m33A1 ASP 162 H 0.09 0.59 0.36 -0.55 8.40 8.89 3m33A1 ASP 162 HA 0.05 0.17 0.97 -0.75 4.63 5.06 3m33A1 ASP 162 HB2 -0.14 -0.05 0.08 -0.04 2.71 2.56 3m33A1 ASP 162 HB3 -0.08 0.01 -0.13 -0.04 2.70 2.45 3m33A1 HIS 163 H 0.08 0.21 0.17 -0.55 8.41 8.32 3m33A1 HIS 163 HA 0.06 0.34 1.14 -0.75 4.63 5.41 3m33A1 HIS 163 HB2 0.02 -0.06 0.22 -0.04 3.26 3.41 3m33A1 HIS 163 HB3 -0.01 0.03 0.11 -0.04 3.20 3.29 3m33A1 HIS 163 HD2 0.04 -0.01 -0.03 -0.04 6.97 6.93 3m33A1 HIS 163 HE1 -0.79 -0.11 0.02 -0.04 7.75 6.83 3m33A1 VAL 164 H 0.08 0.77 0.37 -0.55 8.24 8.91 3m33A1 VAL 164 HA 0.04 0.14 0.79 -0.75 4.13 4.34 3m33A1 VAL 164 HB -0.01 -0.04 0.09 -0.04 2.12 2.13 3m33A1 VAL 164 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 3m33A1 VAL 164 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.75 3m33A1 SER 165 H 0.02 0.25 0.20 -0.55 8.46 8.39 3m33A1 SER 165 HA 0.03 0.26 0.92 -0.75 4.49 4.95 3m33A1 SER 165 HB2 0.04 0.02 -0.24 -0.04 3.95 3.73 3m33A1 SER 165 HB3 0.03 -0.01 0.04 -0.04 3.93 3.94 3m33A1 VAL 166 H 0.00 0.65 0.27 -0.55 8.24 8.61 3m33A1 VAL 166 HA -0.02 0.13 0.99 -0.75 4.13 4.47 3m33A1 VAL 166 HB -0.02 -0.03 0.07 -0.04 2.12 2.09 3m33A1 VAL 166 HG13 -0.02 0.08 -0.14 -0.04 0.97 0.84 3m33A1 VAL 166 HG23 -0.01 0.04 -0.25 -0.04 0.95 0.69 3m33A1 LEU 167 H -0.04 0.13 0.15 -0.55 8.37 8.06 3m33A1 LEU 167 HA -0.15 0.18 0.62 -0.75 4.35 4.24 3m33A1 LEU 167 HB2 -0.06 0.00 0.12 -0.04 1.64 1.66 3m33A1 LEU 167 HB3 -0.04 -0.07 0.14 -0.04 1.64 1.63 3m33A1 LEU 167 HG -0.20 0.01 -0.20 -0.04 1.64 1.21 3m33A1 LEU 167 HD13 -0.19 0.04 0.04 -0.04 0.93 0.78 3m33A1 LEU 167 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3m33A1 ALA 168 H -0.42 0.82 0.52 -0.55 8.40 8.77 3m33A1 ALA 168 HA -0.08 0.15 0.80 -0.75 4.34 4.45 3m33A1 ALA 168 HB3 -0.37 -0.01 -0.09 -0.04 1.41 0.91 3m33A1 HIS 169 H 0.20 0.48 0.27 -0.55 8.41 8.81 3m33A1 HIS 169 HA 0.22 0.12 0.81 -0.75 4.63 5.03 3m33A1 HIS 169 HB2 0.10 -0.01 0.00 -0.04 3.26 3.32 3m33A1 HIS 169 HB3 0.11 0.10 -0.25 -0.04 3.20 3.11 3m33A1 HIS 169 HD2 0.01 0.03 -0.24 -0.04 6.97 6.72 3m33A1 HIS 169 HE1 -0.04 0.00 -0.11 -0.04 7.75 7.56 3m33A1 ALA 170 H 0.50 0.17 0.07 -0.55 8.40 8.59 3m33A1 ALA 170 HA 0.47 0.35 0.87 -0.75 4.34 5.28 3m33A1 ALA 170 HB3 0.42 -0.01 -0.00 -0.04 1.41 1.77 3m33A1 PRO 171 HA 0.25 0.32 0.21 -0.51 4.44 4.71 3m33A1 PRO 171 HB2 0.17 -0.06 -0.05 -0.04 2.28 2.30 3m33A1 PRO 171 HB3 0.15 0.07 0.03 -0.04 2.02 2.23 3m33A1 PRO 171 HG2 0.16 -0.03 -0.07 -0.04 2.03 2.05 3m33A1 PRO 171 HG3 0.18 0.06 -0.06 -0.04 2.03 2.17 3m33A1 PRO 171 HD2 0.26 0.02 0.10 -0.04 3.68 4.01 3m33A1 PRO 171 HD3 0.32 0.32 0.15 -0.04 3.65 4.40 3m33A1 THR 172 H 0.25 0.12 -0.16 -0.55 8.28 7.94 3m33A1 THR 172 HA 0.36 0.32 0.93 -0.75 4.39 5.24 3m33A1 THR 172 HB 0.04 -0.06 0.13 -0.04 4.32 4.40 3m33A1 THR 172 HG23 0.14 0.05 -0.21 -0.04 1.22 1.15 3m33A1 TRP 173 H -0.50 0.24 0.15 -0.55 7.97 7.30 3m33A1 TRP 173 HA -1.42 0.11 0.41 -0.75 4.62 2.96 3m33A1 TRP 173 HB2 -1.63 0.07 0.11 -0.04 3.23 1.74 3m33A1 TRP 173 HB3 -0.58 -0.02 0.15 -0.04 3.23 2.74 3m33A1 TRP 173 HD1 -0.20 0.00 -0.07 -0.04 7.22 6.91 3m33A1 TRP 173 HE1 -0.10 0.03 -0.05 -0.04 10.20 10.04 3m33A1 TRP 173 HE3 -0.39 0.03 -0.01 -0.04 7.59 7.18 3m33A1 TRP 173 HZ2 -0.03 0.05 -0.04 -0.04 7.44 7.37 3m33A1 TRP 173 HZ3 0.36 0.04 -0.39 -0.04 7.13 7.09 3m33A1 TRP 173 HH2 0.07 0.02 -0.45 -0.04 7.19 6.78 3m33A1 GLU 174 H -0.15 0.09 -0.15 -0.55 8.60 7.84 3m33A1 GLU 174 HA -0.50 0.08 0.38 -0.75 4.29 3.49 3m33A1 GLU 174 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.98 3m33A1 GLU 174 HB3 -0.10 0.09 -0.03 -0.04 1.99 1.91 3m33A1 GLU 174 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 3m33A1 GLU 174 HG3 -0.08 0.03 0.03 -0.04 2.34 2.28 3m33A1 ASP 175 H -0.07 0.00 -0.32 -0.55 8.40 7.46 3m33A1 ASP 175 HA 0.02 0.08 0.50 -0.75 4.63 4.47 3m33A1 ASP 175 HB2 0.16 -0.05 0.12 -0.04 2.71 2.90 3m33A1 ASP 175 HB3 0.25 0.20 0.11 -0.04 2.70 3.22 3m33A1 TRP 176 H 0.01 0.42 -0.09 -0.55 7.97 7.76 3m33A1 TRP 176 HA -0.32 0.05 0.43 -0.75 4.62 4.03 3m33A1 TRP 176 HB2 0.17 0.01 0.04 -0.04 3.23 3.41 3m33A1 TRP 176 HB3 -0.30 0.02 0.10 -0.04 3.23 3.01 3m33A1 TRP 176 HD1 0.27 -0.09 -0.15 -0.04 7.22 7.21 3m33A1 TRP 176 HE1 0.16 -0.09 -0.04 -0.04 10.20 10.18 3m33A1 TRP 176 HE3 -0.14 -0.03 -0.01 -0.04 7.59 7.37 3m33A1 TRP 176 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.36 3m33A1 TRP 176 HZ3 -0.23 -0.04 -0.11 -0.04 7.13 6.70 3m33A1 TRP 176 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 3m33A1 GLN 177 H -0.65 0.53 -0.19 -0.55 8.47 7.60 3m33A1 GLN 177 HA -0.69 -0.07 0.30 -0.75 4.36 3.14 3m33A1 GLN 177 HB2 -0.62 0.25 0.19 -0.04 2.15 1.93 3m33A1 GLN 177 HB3 -0.48 -0.06 0.14 -0.04 2.02 1.57 3m33A1 GLN 177 HG2 -1.35 -0.06 0.00 -0.04 2.40 0.94 3m33A1 GLN 177 HG3 -2.44 0.16 -0.02 -0.04 2.39 0.05 3m33A1 GLN 177 HE21 0.21 -0.02 -0.02 -0.04 6.97 7.11 3m33A1 GLN 177 HE22 0.35 -0.05 -0.04 -0.04 7.69 7.91 3m33A1 ARG 179 HA -1.13 -0.11 0.36 -0.75 4.34 2.70 3m33A1 ARG 179 HB2 -2.78 -0.05 0.10 -0.04 1.90 -0.87 3m33A1 ARG 179 HB3 -1.39 0.13 0.11 -0.04 1.80 0.61 3m33A1 ARG 179 HG2 -1.20 0.05 -0.32 -0.04 1.67 0.16 3m33A1 ARG 179 HG3 -1.99 -0.04 0.01 -0.04 1.67 -0.39 3m33A1 ARG 179 HD2 -1.87 -0.03 -0.06 -0.04 3.22 1.21 3m33A1 ARG 179 HD3 -1.37 -0.01 -0.06 -0.04 3.22 1.74 3m33A1 GLY 180 H -0.79 0.48 -0.90 -0.55 8.43 6.68 3m33A1 GLY 180 HA2 -0.53 0.02 0.46 -0.51 4.01 3.45 3m33A1 GLY 180 HA3 -0.51 -0.14 0.41 -0.51 4.01 3.26 3m33A1 GLU 181 H -0.28 0.39 0.19 -0.55 8.60 8.36 3m33A1 GLU 181 HA -0.14 -0.00 0.42 -0.75 4.29 3.82 3m33A1 GLU 181 HB2 -0.09 -0.02 -0.00 -0.04 2.09 1.94 3m33A1 GLU 181 HB3 -0.07 -0.05 -0.03 -0.04 1.99 1.79 3m33A1 GLU 181 HG2 -0.12 -0.07 0.02 -0.04 2.34 2.12 3m33A1 GLU 181 HG3 -0.20 0.25 0.11 -0.04 2.34 2.46 3m33A1 PHE 182 H 0.01 0.07 -0.21 -0.55 8.34 7.66 3m33A1 PHE 182 HA -0.03 -0.01 0.25 -0.75 4.62 4.07 3m33A1 PHE 182 HB2 0.12 -0.08 0.11 -0.04 3.15 3.26 3m33A1 PHE 182 HB3 -0.02 0.15 0.18 -0.04 3.06 3.33 3m33A1 PHE 182 HD2 0.06 0.02 0.08 -0.04 7.28 7.40 3m33A1 PHE 182 HE2 0.11 0.03 0.05 -0.04 7.38 7.54 3m33A1 PHE 182 HZ 0.20 -0.01 0.01 -0.04 7.32 7.48 3m33A1 GLY 184 HA2 -0.11 -0.06 0.23 -0.51 4.01 3.57 3m33A1 GLY 184 HA3 -0.10 -0.12 0.33 -0.51 4.01 3.61 3m33A1 LYS 185 H -0.16 0.54 0.22 -0.55 8.42 8.46 3m33A1 LYS 185 HA -0.08 0.05 0.92 -0.75 4.32 4.45 3m33A1 LYS 185 HB2 -0.17 -0.02 0.14 -0.04 1.87 1.77 3m33A1 LYS 185 HB3 -0.07 -0.07 0.06 -0.04 1.79 1.67 3m33A1 LYS 185 HG2 -0.11 0.10 -0.09 -0.04 1.46 1.32 3m33A1 LYS 185 HG3 -0.09 -0.06 -0.01 -0.04 1.46 1.26 3m33A1 LYS 185 HD2 -0.04 -0.07 -0.00 -0.04 1.69 1.54 3m33A1 LYS 185 HD3 -0.06 0.15 -0.17 -0.04 1.68 1.56 3m33A1 LYS 185 HE2 -0.04 0.05 -0.08 -0.04 2.99 2.88 3m33A1 LYS 185 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.84 3m33A1 LEU 186 H -0.07 0.10 0.01 -0.55 8.37 7.86 3m33A1 LEU 186 HA -0.13 0.03 0.33 -0.75 4.35 3.83 3m33A1 LEU 186 HB2 -0.04 0.02 0.08 -0.04 1.64 1.65 3m33A1 LEU 186 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.61 3m33A1 LEU 186 HG 0.02 0.14 -0.26 -0.04 1.64 1.50 3m33A1 LEU 186 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.86 3m33A1 LEU 186 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 3m33A1 ALA 187 H -0.21 0.11 0.21 -0.55 8.40 7.97 3m33A1 ALA 187 HA -0.01 0.10 0.57 -0.75 4.34 4.26 3m33A1 ALA 187 HB3 -0.34 0.02 -0.01 -0.04 1.41 1.04 3m33A1 ARG 188 H 0.42 0.20 0.16 -0.55 8.46 8.68 3m33A1 ARG 188 HA 0.33 0.22 1.01 -0.75 4.34 5.15 3m33A1 ARG 188 HB2 0.15 -0.19 0.03 -0.04 1.90 1.85 3m33A1 ARG 188 HB3 0.14 0.13 0.00 -0.04 1.80 2.03 3m33A1 ARG 188 HG2 0.23 0.03 0.16 -0.04 1.67 2.05 3m33A1 ARG 188 HG3 0.17 -0.11 0.09 -0.04 1.67 1.78 3m33A1 ARG 188 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.21 3m33A1 ARG 188 HD3 0.09 0.22 -0.02 -0.04 3.22 3.47 3m33A1 ARG 189 H 0.12 0.26 0.13 -0.55 8.46 8.42 3m33A1 ARG 189 HA -0.59 0.06 0.34 -0.75 4.34 3.39 3m33A1 ARG 189 HB2 -0.63 0.06 0.13 -0.04 1.90 1.41 3m33A1 ARG 189 HB3 -0.18 0.01 0.10 -0.04 1.80 1.69 3m33A1 ARG 189 HG2 -0.38 0.05 0.02 -0.04 1.67 1.31 3m33A1 ARG 189 HG3 -0.20 0.02 -0.11 -0.04 1.67 1.34 3m33A1 ARG 189 HD2 -0.20 0.03 0.06 -0.04 3.22 3.07 3m33A1 ARG 189 HD3 -0.74 -0.07 0.17 -0.04 3.22 2.54 3m33A1 ALA 190 H 0.05 0.06 -0.35 -0.55 8.40 7.62 3m33A1 ALA 190 HA 0.01 0.09 0.38 -0.75 4.34 4.07 3m33A1 ALA 190 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3m33A1 ASP 191 H 0.17 0.19 -0.08 -0.55 8.40 8.12 3m33A1 ASP 191 HA 0.05 0.08 0.40 -0.75 4.63 4.41 3m33A1 ASP 191 HB2 0.33 0.04 0.11 -0.04 2.71 3.16 3m33A1 ASP 191 HB3 0.14 0.06 0.01 -0.04 2.70 2.88 3m33A1 TRP 192 H 0.34 0.26 -0.24 -0.55 7.97 7.78 3m33A1 TRP 192 HA -0.16 0.08 0.47 -0.75 4.62 4.25 3m33A1 TRP 192 HB2 0.34 -0.01 0.04 -0.04 3.23 3.55 3m33A1 TRP 192 HB3 -0.11 0.05 0.17 -0.04 3.23 3.30 3m33A1 TRP 192 HD1 -0.16 0.04 -0.15 -0.04 7.22 6.91 3m33A1 TRP 192 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.14 3m33A1 TRP 192 HE3 -0.21 0.04 -0.06 -0.04 7.59 7.31 3m33A1 TRP 192 HZ2 0.09 0.07 0.01 -0.04 7.44 7.57 3m33A1 TRP 192 HZ3 0.03 0.15 -0.19 -0.04 7.13 7.07 3m33A1 TRP 192 HH2 0.10 0.23 -0.38 -0.04 7.19 7.09 3m33A1 ASP 193 H 0.13 0.78 0.08 -0.55 8.40 8.84 3m33A1 ASP 193 HA -0.03 -0.00 0.31 -0.75 4.63 4.16 3m33A1 ASP 193 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 3m33A1 ASP 193 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.65 3m33A1 ALA 194 H -0.06 0.22 -0.56 -0.55 8.40 7.45 3m33A1 ALA 194 HA -0.08 0.15 0.85 -0.75 4.34 4.50 3m33A1 ALA 194 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 3m33A1 GLU 195 H -0.21 0.27 -0.00 -0.55 8.60 8.11 3m33A1 GLU 195 HA -0.14 0.17 1.01 -0.75 4.29 4.57 3m33A1 GLU 195 HB2 -0.09 -0.11 -0.08 -0.04 2.09 1.77 3m33A1 GLU 195 HB3 -0.19 0.10 0.06 -0.04 1.99 1.91 3m33A1 GLU 195 HG2 -0.15 0.01 0.05 -0.04 2.34 2.21 3m33A1 GLU 195 HG3 -0.09 -0.02 0.09 -0.04 2.34 2.27 3m33A1 ALA 196 H -0.51 0.44 0.20 -0.55 8.40 7.98 3m33A1 ALA 196 HA -0.58 0.12 0.48 -0.75 4.34 3.61 3m33A1 ALA 196 HB3 -1.58 -0.04 0.11 -0.04 1.41 -0.14 3m33A1 THR 197 H -0.26 0.54 0.25 -0.55 8.28 8.26 3m33A1 THR 197 HA -0.17 0.25 0.87 -0.75 4.39 4.59 3m33A1 THR 197 HB -0.10 -0.17 0.24 -0.04 4.32 4.25 3m33A1 THR 197 HG23 -0.09 0.07 0.01 -0.04 1.22 1.17 3m33A1 VAL 198 H -0.10 0.15 0.16 -0.55 8.24 7.90 3m33A1 VAL 198 HA -0.05 0.13 0.50 -0.75 4.13 3.95 3m33A1 VAL 198 HB -0.05 0.02 0.12 -0.04 2.12 2.17 3m33A1 VAL 198 HG13 -0.07 0.00 0.06 -0.04 0.97 0.92 3m33A1 VAL 198 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.84 3m33A1 ARG 199 H -0.15 0.03 -0.13 -0.55 8.46 7.65 3m33A1 ARG 199 HA -0.12 0.09 0.43 -0.75 4.34 4.00 3m33A1 ARG 199 HB2 -0.60 0.03 -0.04 -0.04 1.90 1.25 3m33A1 ARG 199 HB3 -0.76 0.01 -0.01 -0.04 1.80 1.00 3m33A1 ARG 199 HG2 -0.20 0.03 -0.02 -0.04 1.67 1.44 3m33A1 ARG 199 HG3 -0.18 -0.10 -0.00 -0.04 1.67 1.35 3m33A1 ARG 199 HD2 -0.47 0.03 -0.05 -0.04 3.22 2.69 3m33A1 ARG 199 HD3 -0.14 0.00 -0.02 -0.04 3.22 3.02 3m33A1 GLY 200 H -0.13 0.20 -0.81 -0.55 8.43 7.14 3m33A1 GLY 200 HA2 -0.12 0.09 0.12 -0.51 4.01 3.59 3m33A1 GLY 200 HA3 0.17 0.32 0.63 -0.51 4.01 4.62 3m33A1 PRO 202 HA -0.37 0.13 0.42 -0.51 4.44 4.12 3m33A1 PRO 202 HB2 -0.11 -0.04 -0.04 -0.04 2.28 2.05 3m33A1 PRO 202 HB3 -0.23 -0.05 0.05 -0.04 2.02 1.75 3m33A1 PRO 202 HG2 -0.09 -0.02 0.12 -0.04 2.03 2.00 3m33A1 PRO 202 HG3 -0.03 -0.00 0.27 -0.04 2.03 2.23 3m33A1 PRO 202 HD2 -0.26 -0.05 0.01 -0.04 3.68 3.34 3m33A1 PRO 202 HD3 -0.22 0.09 -0.99 -0.04 3.65 2.49 3m33A1 TYR 203 H -0.22 0.69 0.37 -0.55 8.29 8.58 3m33A1 TYR 203 HA 0.08 0.09 0.51 -0.75 4.56 4.49 3m33A1 TYR 203 HB2 0.20 -0.02 0.13 -0.04 3.06 3.33 3m33A1 TYR 203 HB3 0.40 0.10 -0.18 -0.04 2.98 3.26 3m33A1 TYR 203 HD2 0.21 0.03 -0.23 -0.04 7.15 7.12 3m33A1 TYR 203 HE2 0.40 -0.00 -0.36 -0.04 6.85 6.85 3m33A1 ARG 204 H 0.24 0.19 0.14 -0.55 8.46 8.48 3m33A1 ARG 204 HA -0.12 0.26 0.98 -0.75 4.34 4.70 3m33A1 ARG 204 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 3m33A1 ARG 204 HB3 0.03 -0.01 -0.12 -0.04 1.80 1.66 3m33A1 ARG 204 HG2 0.04 -0.06 -0.16 -0.04 1.67 1.45 3m33A1 ARG 204 HG3 0.04 0.01 -0.09 -0.04 1.67 1.59 3m33A1 ARG 204 HD2 -0.05 0.07 -0.32 -0.04 3.22 2.89 3m33A1 ARG 204 HD3 -0.02 0.01 -0.20 -0.04 3.22 2.96 3m33A1 GLU 205 H -0.09 0.70 0.29 -0.55 8.60 8.95 3m33A1 GLU 205 HA 0.28 0.16 0.85 -0.75 4.29 4.83 3m33A1 GLU 205 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 3m33A1 GLU 205 HB3 0.08 0.01 -0.03 -0.04 1.99 2.01 3m33A1 GLU 205 HG2 0.04 -0.03 -0.13 -0.04 2.34 2.18 3m33A1 GLU 205 HG3 0.08 -0.04 -0.07 -0.04 2.34 2.27 3m33A1 GLU 206 H 0.19 0.30 0.11 -0.55 8.60 8.65 3m33A1 GLU 206 HA 0.06 0.29 1.11 -0.75 4.29 5.00 3m33A1 GLU 206 HB2 0.12 -0.13 -0.01 -0.04 2.09 2.03 3m33A1 GLU 206 HB3 0.08 0.08 0.04 -0.04 1.99 2.15 3m33A1 GLU 206 HG2 0.07 -0.02 -0.38 -0.04 2.34 1.96 3m33A1 GLU 206 HG3 0.12 0.11 -0.35 -0.04 2.34 2.18 3m33A1 ARG 207 H 0.06 0.60 0.28 -0.55 8.46 8.84 3m33A1 ARG 207 HA 0.05 0.32 0.80 -0.75 4.34 4.76 3m33A1 ARG 207 HB2 -0.04 -0.05 -0.03 -0.04 1.90 1.74 3m33A1 ARG 207 HB3 -0.08 -0.03 -0.01 -0.04 1.80 1.65 3m33A1 ARG 207 HG2 -0.01 -0.12 -0.77 -0.04 1.67 0.73 3m33A1 ARG 207 HG3 -0.08 -0.08 -0.39 -0.04 1.67 1.08 3m33A1 ARG 207 HD2 -0.15 -0.03 -0.16 -0.04 3.22 2.84 3m33A1 ARG 207 HD3 -0.04 0.21 -0.01 -0.04 3.22 3.34 3m33A1 HIS 208 H 0.10 0.27 0.25 -0.55 8.41 8.49 3m33A1 HIS 208 HA 0.02 0.33 1.15 -0.75 4.63 5.37 3m33A1 HIS 208 HB2 0.18 0.16 -0.32 -0.04 3.26 3.24 3m33A1 HIS 208 HB3 0.17 -0.17 0.18 -0.04 3.20 3.33 3m33A1 HIS 208 HD2 -0.22 0.20 0.04 -0.04 6.97 6.95 3m33A1 HIS 208 HE1 0.18 0.02 -0.07 -0.04 7.75 7.84 3m33A1 LEU 209 H 0.05 0.61 0.37 -0.55 8.37 8.86 3m33A1 LEU 209 HA -0.02 0.28 1.09 -0.75 4.35 4.95 3m33A1 LEU 209 HB2 -0.19 -0.09 0.19 -0.04 1.64 1.51 3m33A1 LEU 209 HB3 -0.16 0.04 -0.04 -0.04 1.64 1.44 3m33A1 LEU 209 HG -0.12 0.03 0.02 -0.04 1.64 1.53 3m33A1 LEU 209 HD13 -0.14 -0.00 -0.12 -0.04 0.93 0.62 3m33A1 LEU 209 HD23 -0.82 -0.04 -0.16 -0.04 0.89 -0.17 3m33A1 VAL 210 H 0.18 0.69 0.42 -0.55 8.24 8.99 3m33A1 VAL 210 HA 0.22 0.25 1.12 -0.75 4.13 4.97 3m33A1 VAL 210 HB 0.20 -0.04 0.09 -0.04 2.12 2.33 3m33A1 VAL 210 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.93 3m33A1 VAL 210 HG23 -0.20 -0.01 -0.24 -0.04 0.95 0.45 3m33A1 LEU 211 H 0.22 0.72 0.40 -0.55 8.37 9.17 3m33A1 LEU 211 HA 0.16 0.35 1.09 -0.75 4.35 5.20 3m33A1 LEU 211 HB2 0.02 -0.03 0.05 -0.04 1.64 1.63 3m33A1 LEU 211 HB3 -0.16 -0.10 0.20 -0.04 1.64 1.54 3m33A1 LEU 211 HG 0.09 -0.01 -0.16 -0.04 1.64 1.52 3m33A1 LEU 211 HD13 -0.02 0.05 -0.01 -0.04 0.93 0.92 3m33A1 LEU 211 HD23 -0.42 -0.00 -0.08 -0.04 0.89 0.35 3m33A1 ALA 212 H 0.32 0.65 0.41 -0.55 8.40 9.24 3m33A1 ALA 212 HA 0.20 0.10 1.18 -0.75 4.34 5.07 3m33A1 ALA 212 HB3 0.42 -0.02 -0.12 -0.04 1.41 1.65 3m33A1 ARG 213 H 0.09 0.79 0.41 -0.55 8.46 9.19 3m33A1 ARG 213 HA -0.44 0.16 0.52 -0.75 4.34 3.82 3m33A1 ARG 213 HB2 -0.51 0.30 0.20 -0.04 1.90 1.85 3m33A1 ARG 213 HB3 -0.19 -0.13 -0.28 -0.04 1.80 1.16 3m33A1 ARG 213 HG2 -0.31 -0.18 -0.62 -0.04 1.67 0.52 3m33A1 ARG 213 HG3 -0.44 0.09 -0.15 -0.04 1.67 1.12 3m33A1 ARG 213 HD2 -0.20 -0.07 -0.14 -0.04 3.22 2.78 3m33A1 ARG 213 HD3 -0.19 -0.06 -0.16 -0.04 3.22 2.77 3m33A1 GLN 214 H -1.34 0.30 0.14 -0.55 8.47 7.03 3m33A1 GLN 214 HA -0.59 0.06 1.08 -0.75 4.36 4.16 3m33A1 GLN 214 HB2 -1.89 0.03 0.09 -0.04 2.15 0.34 3m33A1 GLN 214 HB3 -0.74 -0.03 0.24 -0.04 2.02 1.45 3m33A1 GLN 214 HG2 -0.28 -0.10 -0.09 -0.04 2.40 1.89 3m33A1 GLN 214 HG3 -0.31 0.25 0.17 -0.04 2.39 2.46 3m33A1 GLN 214 HE21 0.09 -0.03 0.03 -0.04 6.97 7.02 3m33A1 GLN 214 HE22 0.02 0.31 0.10 -0.04 7.69 8.07 3m33A1 LEU 215 H -0.22 0.18 0.07 -0.55 8.37 7.86 3m33A1 LEU 215 HA -0.17 0.17 0.45 -0.75 4.35 4.05 3m33A1 LEU 215 HB2 -0.09 0.01 0.08 -0.04 1.64 1.60 3m33A1 LEU 215 HB3 -0.09 0.01 0.05 -0.04 1.64 1.57 3m33A1 LEU 215 HG -0.14 0.03 -0.12 -0.04 1.64 1.37 3m33A1 LEU 215 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 3m33A1 LEU 215 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.69