============================================================================= 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. HIS 23 0.900 14.678 49.385 12.121 -99.200 -91.000 TYR 27 0.840 16.848 45.380 20.666 -99.200 -91.000 HIS 32 0.900 32.364 47.203 12.623 -99.200 -91.000 TYR 33 0.840 31.306 50.836 6.863 -99.200 -91.000 HIS 34 0.900 38.100 46.057 7.165 -99.200 -91.000 PHE 76 1.000 41.159 49.093 25.289 -99.200 -91.000 TYR 87 0.840 26.845 53.181 26.651 -99.200 -91.000 HIS 89 0.900 22.863 59.324 17.225 -99.200 -91.000 TRP 90 1.040 20.364 55.952 18.859 -99.200 -91.000 TRP6 90 1.020 21.628 54.607 17.379 -99.200 -91.000 PHE 103 1.000 35.771 30.254 6.089 -99.200 -91.000 TYR 104 0.840 42.304 35.240 5.151 -99.200 -91.000 PHE 124 1.000 44.205 33.289 16.401 -99.200 -91.000 TYR 132 0.840 39.424 40.515 26.720 -99.200 -91.000 PHE 133 1.000 41.277 44.349 23.202 -99.200 -91.000 PHE 138 1.000 26.892 45.399 25.974 -99.200 -91.000 TYR 154 0.840 22.424 46.621 30.236 -99.200 -91.000 TYR 171 0.840 39.357 27.770 5.245 -99.200 -91.000 TYR 174 0.840 36.531 30.024 10.576 -99.200 -91.000 PHE 215 1.000 23.321 25.347 -9.270 -99.200 -91.000 TYR 221 0.840 31.091 23.215 0.528 -99.200 -91.000 TYR 228 0.840 14.337 21.737 6.378 -99.200 -91.000 PHE 243 1.000 14.847 31.648 22.329 -99.200 -91.000 TYR 251 0.840 17.979 30.351 35.084 -99.200 -91.000 TYR 263 0.840 27.972 19.986 7.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p33D1 THR 5 HA -0.05 -0.12 0.21 -0.75 4.39 3.68 1p33D1 THR 5 HB -0.02 -0.06 0.04 -0.04 4.32 4.23 1p33D1 THR 5 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.09 1p33D1 ALA 6 H -0.09 0.02 0.07 -0.55 8.40 7.85 1p33D1 ALA 6 HA -0.17 0.12 0.46 -0.75 4.34 3.99 1p33D1 ALA 6 HB3 -0.19 0.01 0.05 -0.04 1.41 1.24 1p33D1 PRO 7 HA -0.15 -0.01 0.52 -0.51 4.44 4.30 1p33D1 PRO 7 HB2 -0.99 0.04 0.06 -0.04 2.28 1.35 1p33D1 PRO 7 HB3 -0.20 -0.04 0.08 -0.04 2.02 1.82 1p33D1 PRO 7 HG2 -0.50 0.06 0.10 -0.04 2.03 1.66 1p33D1 PRO 7 HG3 -0.26 0.02 0.09 -0.04 2.03 1.85 1p33D1 PRO 7 HD2 -0.42 0.42 0.35 -0.04 3.68 3.99 1p33D1 PRO 7 HD3 -0.25 0.11 0.28 -0.04 3.65 3.75 1p33D1 VAL 8 H -0.03 0.03 0.16 -0.55 8.24 7.85 1p33D1 VAL 8 HA -0.24 0.33 0.98 -0.75 4.13 4.46 1p33D1 VAL 8 HB -0.02 -0.12 -0.17 -0.04 2.12 1.76 1p33D1 VAL 8 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1p33D1 VAL 8 HG23 -0.27 0.03 -0.08 -0.04 0.95 0.59 1p33D1 ALA 9 H -0.08 0.60 0.27 -0.55 8.40 8.64 1p33D1 ALA 9 HA 0.07 0.12 0.92 -0.75 4.34 4.70 1p33D1 ALA 9 HB3 -0.20 0.02 -0.16 -0.04 1.41 1.04 1p33D1 LEU 10 H 0.13 0.58 0.33 -0.55 8.37 8.86 1p33D1 LEU 10 HA 0.14 0.11 0.88 -0.75 4.35 4.73 1p33D1 LEU 10 HB2 0.19 0.04 0.02 -0.04 1.64 1.85 1p33D1 LEU 10 HB3 0.17 0.03 0.17 -0.04 1.64 1.97 1p33D1 LEU 10 HG 0.08 -0.13 -0.27 -0.04 1.64 1.28 1p33D1 LEU 10 HD13 0.17 0.01 -0.04 -0.04 0.93 1.03 1p33D1 LEU 10 HD23 0.14 0.01 -0.15 -0.04 0.89 0.84 1p33D1 VAL 11 H 0.11 0.47 0.21 -0.55 8.24 8.48 1p33D1 VAL 11 HA 0.02 0.17 1.06 -0.75 4.13 4.62 1p33D1 VAL 11 HB 0.06 -0.06 0.13 -0.04 2.12 2.21 1p33D1 VAL 11 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1p33D1 VAL 11 HG23 -0.00 0.04 -0.35 -0.04 0.95 0.59 1p33D1 THR 12 H -0.02 0.28 0.14 -0.55 8.28 8.13 1p33D1 THR 12 HA -0.06 0.02 0.51 -0.75 4.39 4.11 1p33D1 THR 12 HB -0.42 0.01 0.09 -0.04 4.32 3.96 1p33D1 THR 12 HG23 -0.18 0.05 -0.00 -0.04 1.22 1.05 1p33D1 GLY 13 H 0.39 0.14 0.06 -0.55 8.43 8.48 1p33D1 GLY 13 HA2 0.22 -0.11 0.42 -0.51 4.01 4.02 1p33D1 GLY 13 HA3 0.10 0.04 0.52 -0.51 4.01 4.16 1p33D1 ALA 14 H 0.19 0.45 0.14 -0.55 8.40 8.63 1p33D1 ALA 14 HA 0.07 -0.01 0.04 -0.75 4.34 3.69 1p33D1 ALA 14 HB3 0.10 0.05 0.07 -0.04 1.41 1.59 1p33D1 ALA 15 H 0.15 0.01 -0.38 -0.55 8.40 7.62 1p33D1 ALA 15 HA 0.01 0.09 0.20 -0.75 4.34 3.89 1p33D1 ALA 15 HB3 0.09 -0.05 0.08 -0.04 1.41 1.49 1p33D1 LYS 16 H 0.06 0.05 -0.06 -0.55 8.42 7.91 1p33D1 LYS 16 HA 0.02 0.35 0.97 -0.75 4.32 4.90 1p33D1 LYS 16 HB2 0.03 -0.00 0.05 -0.04 1.87 1.91 1p33D1 LYS 16 HB3 0.02 -0.10 0.20 -0.04 1.79 1.87 1p33D1 LYS 16 HG2 0.01 0.10 -0.12 -0.04 1.46 1.41 1p33D1 LYS 16 HG3 0.03 -0.15 -0.20 -0.04 1.46 1.11 1p33D1 LYS 16 HD2 0.02 0.06 0.03 -0.04 1.69 1.76 1p33D1 LYS 16 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1p33D1 LYS 16 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 1p33D1 LYS 16 HE3 0.06 -0.10 0.04 -0.04 2.99 2.94 1p33D1 ARG 17 H 0.01 0.13 0.14 -0.55 8.46 8.19 1p33D1 ARG 17 HA 0.01 0.08 0.36 -0.75 4.34 4.04 1p33D1 ARG 17 HB2 0.01 0.03 -0.02 -0.04 1.90 1.89 1p33D1 ARG 17 HB3 -0.00 0.01 0.22 -0.04 1.80 1.99 1p33D1 ARG 17 HG2 0.00 0.10 0.09 -0.04 1.67 1.82 1p33D1 ARG 17 HG3 0.01 -0.05 0.14 -0.04 1.67 1.73 1p33D1 ARG 17 HD2 0.01 -0.03 0.07 -0.04 3.22 3.23 1p33D1 ARG 17 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1p33D1 LEU 18 H 0.00 0.15 0.19 -0.55 8.37 8.16 1p33D1 LEU 18 HA 0.00 0.01 0.51 -0.75 4.35 4.12 1p33D1 LEU 18 HB2 -0.00 0.03 0.17 -0.04 1.64 1.80 1p33D1 LEU 18 HB3 -0.00 0.09 -0.01 -0.04 1.64 1.68 1p33D1 LEU 18 HG -0.01 -0.04 0.10 -0.04 1.64 1.64 1p33D1 LEU 18 HD13 -0.02 0.03 -0.00 -0.04 0.93 0.89 1p33D1 LEU 18 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 1p33D1 GLY 19 H 0.02 0.15 0.02 -0.55 8.43 8.07 1p33D1 GLY 19 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1p33D1 GLY 19 HA3 0.04 0.27 0.17 -0.51 4.01 3.98 1p33D1 SER 20 H 0.03 0.44 -0.48 -0.55 8.46 7.90 1p33D1 SER 20 HA 0.03 0.23 0.39 -0.75 4.49 4.38 1p33D1 SER 20 HB2 0.02 0.05 -0.36 -0.04 3.95 3.61 1p33D1 SER 20 HB3 0.01 0.17 -0.25 -0.04 3.93 3.83 1p33D1 SER 21 H 0.01 0.31 -0.19 -0.55 8.46 8.05 1p33D1 SER 21 HA 0.00 0.02 0.41 -0.75 4.49 4.17 1p33D1 SER 21 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1p33D1 SER 21 HB3 0.01 0.14 0.21 -0.04 3.93 4.25 1p33D1 ILE 22 H 0.01 0.62 -0.03 -0.55 8.25 8.29 1p33D1 ILE 22 HA 0.00 -0.03 0.37 -0.75 4.18 3.77 1p33D1 ILE 22 HB 0.00 0.10 0.07 -0.04 1.89 2.01 1p33D1 ILE 22 HG12 -0.00 -0.07 0.01 -0.04 1.49 1.39 1p33D1 ILE 22 HG13 0.00 0.08 0.03 -0.04 1.21 1.28 1p33D1 ILE 22 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 1p33D1 ILE 22 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1p33D1 ALA 23 H 0.02 0.39 -0.43 -0.55 8.40 7.83 1p33D1 ALA 23 HA 0.01 0.06 0.36 -0.75 4.34 4.01 1p33D1 ALA 23 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1p33D1 GLU 24 H 0.02 0.47 -0.02 -0.55 8.60 8.52 1p33D1 GLU 24 HA -0.00 0.05 0.36 -0.75 4.29 3.94 1p33D1 GLU 24 HB2 0.00 0.03 0.16 -0.04 2.09 2.24 1p33D1 GLU 24 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1p33D1 GLU 24 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1p33D1 GLU 24 HG3 -0.01 0.27 0.11 -0.04 2.34 2.67 1p33D1 ALA 25 H 0.02 0.47 -0.20 -0.55 8.40 8.15 1p33D1 ALA 25 HA 0.04 -0.03 0.29 -0.75 4.34 3.89 1p33D1 ALA 25 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 1p33D1 LEU 26 H 0.01 0.44 -0.25 -0.55 8.37 8.02 1p33D1 LEU 26 HA 0.03 0.01 0.29 -0.75 4.35 3.92 1p33D1 LEU 26 HB2 -0.06 0.10 0.07 -0.04 1.64 1.71 1p33D1 LEU 26 HB3 -0.33 -0.02 -0.12 -0.04 1.64 1.13 1p33D1 LEU 26 HG -0.09 0.12 0.03 -0.04 1.64 1.66 1p33D1 LEU 26 HD13 -0.16 -0.05 -0.21 -0.04 0.93 0.48 1p33D1 LEU 26 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 1p33D1 HIS 27 H 0.15 0.56 -0.20 -0.55 8.41 8.37 1p33D1 HIS 27 HA 0.05 0.30 0.60 -0.75 4.63 4.82 1p33D1 HIS 27 HB2 0.02 -0.06 0.11 -0.04 3.26 3.29 1p33D1 HIS 27 HB3 0.02 0.07 0.28 -0.04 3.20 3.53 1p33D1 HIS 27 HD2 0.03 -0.02 0.02 -0.04 6.97 6.95 1p33D1 HIS 27 HE1 0.01 -0.01 -0.12 -0.04 7.75 7.59 1p33D1 ALA 28 H 0.17 0.83 0.09 -0.55 8.40 8.95 1p33D1 ALA 28 HA 0.18 0.00 0.37 -0.75 4.34 4.13 1p33D1 ALA 28 HB3 0.07 -0.02 0.05 -0.04 1.41 1.46 1p33D1 GLU 29 H 0.12 0.45 -0.44 -0.55 8.60 8.19 1p33D1 GLU 29 HA 0.05 -0.03 0.46 -0.75 4.29 4.01 1p33D1 GLU 29 HB2 0.29 0.16 -0.02 -0.04 2.09 2.48 1p33D1 GLU 29 HB3 0.14 -0.05 0.05 -0.04 1.99 2.09 1p33D1 GLU 29 HG2 0.09 0.31 -0.08 -0.04 2.34 2.62 1p33D1 GLU 29 HG3 0.11 -0.08 -0.09 -0.04 2.34 2.23 1p33D1 GLY 30 H 0.04 0.52 -0.68 -0.55 8.43 7.77 1p33D1 GLY 30 HA2 -0.12 0.01 0.33 -0.51 4.01 3.71 1p33D1 GLY 30 HA3 -0.12 0.01 0.69 -0.51 4.01 4.08 1p33D1 TYR 31 H -0.04 0.26 0.33 -0.55 8.29 8.30 1p33D1 TYR 31 HA -0.19 0.32 0.85 -0.75 4.56 4.78 1p33D1 TYR 31 HB2 -0.08 0.21 -0.37 -0.04 3.06 2.78 1p33D1 TYR 31 HB3 -0.13 -0.12 -0.35 -0.04 2.98 2.33 1p33D1 TYR 31 HD2 -0.08 0.05 -0.43 -0.04 7.15 6.66 1p33D1 TYR 31 HE2 -0.04 -0.05 -0.15 -0.04 6.85 6.56 1p33D1 THR 32 H -0.31 0.67 0.22 -0.55 8.28 8.31 1p33D1 THR 32 HA -0.39 0.17 0.72 -0.75 4.39 4.13 1p33D1 THR 32 HB -1.37 -0.05 -0.01 -0.04 4.32 2.85 1p33D1 THR 32 HG23 -0.47 0.05 -0.06 -0.04 1.22 0.70 1p33D1 VAL 33 H -0.10 0.66 0.30 -0.55 8.24 8.55 1p33D1 VAL 33 HA -0.08 0.26 1.18 -0.75 4.13 4.74 1p33D1 VAL 33 HB 0.08 -0.12 -0.06 -0.04 2.12 1.98 1p33D1 VAL 33 HG13 0.02 0.07 -0.18 -0.04 0.97 0.83 1p33D1 VAL 33 HG23 0.16 0.02 0.15 -0.04 0.95 1.23 1p33D1 CYS 34 H 0.14 0.64 0.26 -0.55 8.50 9.00 1p33D1 CYS 34 HA 0.38 0.05 0.69 -0.75 4.58 4.95 1p33D1 CYS 34 HB2 0.50 0.09 -0.05 -0.04 2.97 3.47 1p33D1 CYS 34 HB3 0.24 -0.08 0.18 -0.04 2.97 3.27 1p33D1 LEU 35 H 0.19 0.55 0.09 -0.55 8.37 8.66 1p33D1 LEU 35 HA 0.15 0.03 0.61 -0.75 4.35 4.39 1p33D1 LEU 35 HB2 0.11 0.11 0.29 -0.04 1.64 2.11 1p33D1 LEU 35 HB3 0.10 -0.07 0.01 -0.04 1.64 1.63 1p33D1 LEU 35 HG 0.14 0.13 0.05 -0.04 1.64 1.92 1p33D1 LEU 35 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 1p33D1 LEU 35 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1p33D1 HIS 36 H 0.25 0.41 0.36 -0.55 8.41 8.88 1p33D1 HIS 36 HA 0.17 0.45 0.81 -0.75 4.63 5.31 1p33D1 HIS 36 HB2 0.09 0.08 -0.02 -0.04 3.26 3.38 1p33D1 HIS 36 HB3 0.09 -0.06 0.10 -0.04 3.20 3.29 1p33D1 HIS 36 HD2 0.04 0.05 -0.12 -0.04 6.97 6.90 1p33D1 HIS 36 HE1 0.05 -0.06 -0.12 -0.04 7.75 7.58 1p33D1 TYR 37 H -0.60 0.57 0.39 -0.55 8.29 8.10 1p33D1 TYR 37 HA 0.17 -0.10 0.68 -0.75 4.56 4.55 1p33D1 TYR 37 HB2 0.04 -0.17 0.08 -0.04 3.06 2.96 1p33D1 TYR 37 HB3 0.03 0.09 -0.30 -0.04 2.98 2.76 1p33D1 TYR 37 HD2 -0.04 -0.05 -0.51 -0.04 7.15 6.51 1p33D1 TYR 37 HE2 -0.05 0.07 -0.39 -0.04 6.85 6.45 1p33D1 HIS 38 H 0.26 -0.04 0.13 -0.55 8.41 8.21 1p33D1 HIS 38 HA -0.19 0.27 0.93 -0.75 4.63 4.88 1p33D1 HIS 38 HB2 0.10 0.04 0.05 -0.04 3.26 3.42 1p33D1 HIS 38 HB3 0.08 -0.17 0.23 -0.04 3.20 3.30 1p33D1 HIS 38 HD2 -0.01 0.14 -0.17 -0.04 6.97 6.88 1p33D1 HIS 38 HE1 0.04 0.04 -0.03 -0.04 7.75 7.75 1p33D1 ARG 39 H 0.17 -0.02 0.17 -0.55 8.46 8.22 1p33D1 ARG 39 HA -0.12 0.28 0.78 -0.75 4.34 4.52 1p33D1 ARG 39 HB2 0.09 -0.09 0.17 -0.04 1.90 2.03 1p33D1 ARG 39 HB3 0.02 0.06 0.02 -0.04 1.80 1.85 1p33D1 ARG 39 HG2 -0.05 -0.08 -0.06 -0.04 1.67 1.44 1p33D1 ARG 39 HG3 0.11 0.03 0.03 -0.04 1.67 1.79 1p33D1 ARG 39 HD2 -0.22 0.07 -0.02 -0.04 3.22 3.01 1p33D1 ARG 39 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1p33D1 SER 40 H 0.15 -0.01 0.10 -0.55 8.46 8.16 1p33D1 SER 40 HA 0.04 0.09 0.53 -0.75 4.49 4.40 1p33D1 SER 40 HB2 0.08 -0.04 0.19 -0.04 3.95 4.14 1p33D1 SER 40 HB3 0.01 -0.07 0.05 -0.04 3.93 3.87 1p33D1 ALA 41 H 0.01 0.27 0.29 -0.55 8.40 8.43 1p33D1 ALA 41 HA -0.82 0.18 0.55 -0.75 4.34 3.50 1p33D1 ALA 41 HB3 0.08 0.05 0.01 -0.04 1.41 1.52 1p33D1 ALA 42 H -0.06 0.01 0.03 -0.55 8.40 7.83 1p33D1 ALA 42 HA -0.07 0.20 0.45 -0.75 4.34 4.17 1p33D1 ALA 42 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 1p33D1 ASP 43 H -0.06 0.07 -0.05 -0.55 8.40 7.81 1p33D1 ASP 43 HA -0.04 0.08 0.37 -0.75 4.63 4.29 1p33D1 ASP 43 HB2 -0.03 -0.04 -0.11 -0.04 2.71 2.49 1p33D1 ASP 43 HB3 -0.02 0.18 0.01 -0.04 2.70 2.83 1p33D1 ALA 44 H -0.20 0.05 -0.58 -0.55 8.40 7.12 1p33D1 ALA 44 HA -0.11 0.10 0.25 -0.75 4.34 3.82 1p33D1 ALA 44 HB3 -0.63 0.04 -0.03 -0.04 1.41 0.75 1p33D1 SER 45 H -0.15 0.35 -0.57 -0.55 8.46 7.54 1p33D1 SER 45 HA -0.06 0.15 0.80 -0.75 4.49 4.62 1p33D1 SER 45 HB2 -0.08 0.05 0.16 -0.04 3.95 4.05 1p33D1 SER 45 HB3 -0.05 -0.04 0.02 -0.04 3.93 3.82 1p33D1 THR 46 H -0.06 0.68 0.20 -0.55 8.28 8.56 1p33D1 THR 46 HA -0.02 0.02 0.37 -0.75 4.39 4.01 1p33D1 THR 46 HB -0.03 -0.01 0.15 -0.04 4.32 4.38 1p33D1 THR 46 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 1p33D1 LEU 47 H -0.04 0.56 -0.31 -0.55 8.37 8.04 1p33D1 LEU 47 HA -0.02 -0.00 0.42 -0.75 4.35 4.00 1p33D1 LEU 47 HB2 -0.02 0.02 0.09 -0.04 1.64 1.69 1p33D1 LEU 47 HB3 -0.01 0.05 0.04 -0.04 1.64 1.68 1p33D1 LEU 47 HG 0.00 -0.00 -0.27 -0.04 1.64 1.33 1p33D1 LEU 47 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 1p33D1 LEU 47 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1p33D1 ALA 48 H -0.01 0.28 -0.18 -0.55 8.40 7.94 1p33D1 ALA 48 HA 0.05 -0.01 0.31 -0.75 4.34 3.94 1p33D1 ALA 48 HB3 0.03 0.07 0.08 -0.04 1.41 1.55 1p33D1 ALA 49 H -0.00 0.51 -0.61 -0.55 8.40 7.75 1p33D1 ALA 49 HA 0.02 -0.00 0.39 -0.75 4.34 4.00 1p33D1 ALA 49 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1p33D1 THR 50 H -0.01 0.37 0.12 -0.55 8.28 8.21 1p33D1 THR 50 HA -0.01 -0.04 0.37 -0.75 4.39 3.96 1p33D1 THR 50 HB -0.03 0.12 0.20 -0.04 4.32 4.56 1p33D1 THR 50 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 1p33D1 LEU 51 H -0.02 0.56 -0.30 -0.55 8.37 8.07 1p33D1 LEU 51 HA -0.21 -0.01 0.39 -0.75 4.35 3.76 1p33D1 LEU 51 HB2 0.07 0.06 0.06 -0.04 1.64 1.78 1p33D1 LEU 51 HB3 0.14 0.06 -0.09 -0.04 1.64 1.72 1p33D1 LEU 51 HG -0.04 0.02 -0.15 -0.04 1.64 1.43 1p33D1 LEU 51 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.89 1p33D1 LEU 51 HD23 -0.40 -0.01 -0.04 -0.04 0.89 0.40 1p33D1 ASN 52 H 0.07 0.70 0.07 -0.55 8.53 8.82 1p33D1 ASN 52 HA 0.14 0.22 0.44 -0.75 4.76 4.80 1p33D1 ASN 52 HB2 0.06 0.15 0.23 -0.04 2.88 3.29 1p33D1 ASN 52 HB3 0.08 -0.14 0.07 -0.04 2.79 2.75 1p33D1 ASN 52 HD21 0.09 0.21 0.20 -0.04 7.03 7.49 1p33D1 ASN 52 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 1p33D1 ALA 53 H 0.04 0.56 -0.36 -0.55 8.40 8.08 1p33D1 ALA 53 HA 0.03 -0.06 0.33 -0.75 4.34 3.89 1p33D1 ALA 53 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1p33D1 ARG 54 H 0.01 0.61 0.05 -0.55 8.46 8.59 1p33D1 ARG 54 HA 0.03 -0.10 0.35 -0.75 4.34 3.86 1p33D1 ARG 54 HB2 0.00 0.15 0.14 -0.04 1.90 2.15 1p33D1 ARG 54 HB3 0.04 -0.07 0.04 -0.04 1.80 1.77 1p33D1 ARG 54 HG2 -0.01 -0.11 0.05 -0.04 1.67 1.56 1p33D1 ARG 54 HG3 -0.04 0.30 0.14 -0.04 1.67 2.03 1p33D1 ARG 54 HD2 -0.22 0.01 -0.04 -0.04 3.22 2.93 1p33D1 ARG 54 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1p33D1 ARG 55 H 0.14 0.53 -0.41 -0.55 8.46 8.16 1p33D1 ARG 55 HA 0.07 0.09 0.69 -0.75 4.34 4.44 1p33D1 ARG 55 HB2 0.13 -0.05 -0.04 -0.04 1.90 1.91 1p33D1 ARG 55 HB3 0.03 0.04 -0.07 -0.04 1.80 1.76 1p33D1 ARG 55 HG2 0.06 0.05 0.00 -0.04 1.67 1.75 1p33D1 ARG 55 HG3 0.19 -0.12 -0.49 -0.04 1.67 1.21 1p33D1 ARG 55 HD2 -0.10 0.01 -0.08 -0.04 3.22 3.01 1p33D1 ARG 55 HD3 -0.05 0.00 -0.05 -0.04 3.22 3.08 1p33D1 PRO 56 HA 0.08 0.00 0.50 -0.51 4.44 4.50 1p33D1 PRO 56 HB2 0.05 0.01 0.09 -0.04 2.28 2.38 1p33D1 PRO 56 HB3 0.05 -0.06 0.09 -0.04 2.02 2.05 1p33D1 PRO 56 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 1p33D1 PRO 56 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1p33D1 PRO 56 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 1p33D1 PRO 56 HD3 0.05 0.24 0.11 -0.04 3.65 4.00 1p33D1 ASN 57 H 0.11 0.04 0.22 -0.55 8.53 8.35 1p33D1 ASN 57 HA 0.20 -0.10 0.44 -0.75 4.76 4.54 1p33D1 ASN 57 HB2 0.13 -0.07 0.01 -0.04 2.88 2.91 1p33D1 ASN 57 HB3 0.18 0.16 0.06 -0.04 2.79 3.15 1p33D1 ASN 57 HD21 0.25 -0.01 -0.05 -0.04 7.03 7.17 1p33D1 ASN 57 HD22 0.30 0.06 0.03 -0.04 7.74 8.10 1p33D1 SER 58 H 0.24 -0.01 0.11 -0.55 8.46 8.25 1p33D1 SER 58 HA 0.13 0.15 0.70 -0.75 4.49 4.71 1p33D1 SER 58 HB2 -0.22 -0.02 0.13 -0.04 3.95 3.80 1p33D1 SER 58 HB3 0.00 0.16 -0.31 -0.04 3.93 3.75 1p33D1 ALA 59 H 0.36 0.03 0.09 -0.55 8.40 8.33 1p33D1 ALA 59 HA 0.38 0.45 0.81 -0.75 4.34 5.22 1p33D1 ALA 59 HB3 0.19 0.03 0.04 -0.04 1.41 1.63 1p33D1 ILE 60 H 0.50 0.39 0.33 -0.55 8.25 8.92 1p33D1 ILE 60 HA 0.01 0.18 0.87 -0.75 4.18 4.49 1p33D1 ILE 60 HB -0.17 -0.06 0.12 -0.04 1.89 1.74 1p33D1 ILE 60 HG12 0.42 0.08 0.08 -0.04 1.49 2.04 1p33D1 ILE 60 HG13 0.13 -0.12 -0.21 -0.04 1.21 0.96 1p33D1 ILE 60 HG23 -0.63 0.02 -0.08 -0.04 0.93 0.20 1p33D1 ILE 60 HD13 -0.23 0.01 -0.04 -0.04 0.88 0.58 1p33D1 THR 61 H 0.01 0.17 0.07 -0.55 8.28 7.97 1p33D1 THR 61 HA 0.13 0.34 0.92 -0.75 4.39 5.03 1p33D1 THR 61 HB 0.09 -0.03 -0.02 -0.04 4.32 4.32 1p33D1 THR 61 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 1p33D1 VAL 62 H 0.13 0.16 -0.09 -0.55 8.24 7.89 1p33D1 VAL 62 HA 0.02 0.14 0.69 -0.75 4.13 4.22 1p33D1 VAL 62 HB 0.09 -0.09 -0.07 -0.04 2.12 2.00 1p33D1 VAL 62 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 1p33D1 VAL 62 HG23 0.08 0.02 -0.09 -0.04 0.95 0.91 1p33D1 GLN 63 H -0.11 0.25 0.20 -0.55 8.47 8.26 1p33D1 GLN 63 HA -0.79 0.20 1.02 -0.75 4.36 4.04 1p33D1 GLN 63 HB2 -0.44 0.03 -0.14 -0.04 2.15 1.56 1p33D1 GLN 63 HB3 -0.23 -0.01 0.08 -0.04 2.02 1.83 1p33D1 GLN 63 HG2 -1.37 0.02 -0.09 -0.04 2.40 0.91 1p33D1 GLN 63 HG3 -0.39 -0.03 -0.07 -0.04 2.39 1.86 1p33D1 GLN 63 HE21 -0.13 -0.19 -0.14 -0.04 6.97 6.46 1p33D1 GLN 63 HE22 -0.38 0.16 0.16 -0.04 7.69 7.59 1p33D1 ALA 64 H -0.40 0.47 0.28 -0.55 8.40 8.20 1p33D1 ALA 64 HA -0.03 0.05 0.46 -0.75 4.34 4.07 1p33D1 ALA 64 HB3 0.09 0.06 -0.13 -0.04 1.41 1.39 1p33D1 ASP 65 H 0.09 0.22 0.11 -0.55 8.40 8.27 1p33D1 ASP 65 HA 0.25 -0.01 0.60 -0.75 4.63 4.72 1p33D1 ASP 65 HB2 0.21 0.04 0.09 -0.04 2.71 3.02 1p33D1 ASP 65 HB3 0.10 0.08 0.15 -0.04 2.70 2.99 1p33D1 LEU 66 H -0.04 0.10 0.14 -0.55 8.37 8.03 1p33D1 LEU 66 HA 0.07 0.24 0.62 -0.75 4.35 4.54 1p33D1 LEU 66 HB2 0.00 -0.08 0.00 -0.04 1.64 1.52 1p33D1 LEU 66 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 1p33D1 LEU 66 HG 0.19 0.11 -0.12 -0.04 1.64 1.77 1p33D1 LEU 66 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 1p33D1 LEU 66 HD23 0.09 0.02 -0.19 -0.04 0.89 0.77 1p33D1 SER 67 H -0.02 -0.06 -0.31 -0.55 8.46 7.52 1p33D1 SER 67 HA 0.05 0.09 0.57 -0.75 4.49 4.44 1p33D1 SER 67 HB2 0.04 -0.03 -0.10 -0.04 3.95 3.82 1p33D1 SER 67 HB3 0.06 0.05 -0.20 -0.04 3.93 3.79 1p33D1 ASN 68 H 0.08 0.77 0.25 -0.55 8.53 9.08 1p33D1 ASN 68 HA 0.11 0.13 0.67 -0.75 4.76 4.92 1p33D1 ASN 68 HB2 0.11 -0.00 0.14 -0.04 2.88 3.08 1p33D1 ASN 68 HB3 0.08 -0.07 0.29 -0.04 2.79 3.05 1p33D1 ASN 68 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 1p33D1 ASN 68 HD22 0.05 -0.02 0.05 -0.04 7.74 7.78 1p33D1 VAL 69 H 0.07 0.48 -0.16 -0.55 8.24 8.08 1p33D1 VAL 69 HA 0.05 0.17 0.69 -0.75 4.13 4.28 1p33D1 VAL 69 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 1p33D1 VAL 69 HG13 0.05 -0.02 -0.31 -0.04 0.97 0.65 1p33D1 VAL 69 HG23 0.06 0.00 -0.30 -0.04 0.95 0.67 1p33D1 ALA 70 H 0.04 0.20 0.11 -0.55 8.40 8.20 1p33D1 ALA 70 HA 0.04 0.44 0.97 -0.75 4.34 5.03 1p33D1 ALA 70 HB3 0.02 -0.02 -0.17 -0.04 1.41 1.20 1p33D1 THR 71 H 0.03 0.44 0.24 -0.55 8.28 8.44 1p33D1 THR 71 HA 0.02 0.12 0.88 -0.75 4.39 4.66 1p33D1 THR 71 HB 0.02 0.07 0.08 -0.04 4.32 4.45 1p33D1 THR 71 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.14 1p33D1 ALA 72 H 0.01 0.09 0.14 -0.55 8.40 8.10 1p33D1 ALA 72 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1p33D1 ALA 72 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1p33D1 SER 73 H 0.01 0.21 -0.07 -0.55 8.46 8.06 1p33D1 SER 73 HA 0.01 0.07 0.19 -0.75 4.49 4.00 1p33D1 SER 73 HB2 0.00 -0.00 0.29 -0.04 3.95 4.21 1p33D1 SER 73 HB3 0.01 0.24 0.13 -0.04 3.93 4.27 1p33D1 SER 80 HA 0.00 -0.04 0.22 -0.75 4.49 3.92 1p33D1 SER 80 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.85 1p33D1 SER 80 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1p33D1 VAL 81 H 0.00 0.11 0.11 -0.55 8.24 7.91 1p33D1 VAL 81 HA 0.00 0.03 0.42 -0.75 4.13 3.83 1p33D1 VAL 81 HB 0.00 -0.01 0.10 -0.04 2.12 2.18 1p33D1 VAL 81 HG13 0.00 0.06 -0.02 -0.04 0.97 0.97 1p33D1 VAL 81 HG23 0.00 -0.01 0.06 -0.04 0.95 0.95 1p33D1 PRO 82 HA 0.01 0.05 0.44 -0.51 4.44 4.43 1p33D1 PRO 82 HB2 0.01 -0.05 -0.11 -0.04 2.28 2.09 1p33D1 PRO 82 HB3 0.01 0.01 -0.20 -0.04 2.02 1.81 1p33D1 PRO 82 HG2 0.01 0.00 -0.00 -0.04 2.03 2.00 1p33D1 PRO 82 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1p33D1 PRO 82 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1p33D1 PRO 82 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1p33D1 VAL 83 H 0.02 0.59 0.22 -0.55 8.24 8.52 1p33D1 VAL 83 HA 0.02 0.09 0.78 -0.75 4.13 4.27 1p33D1 VAL 83 HB 0.02 -0.04 0.18 -0.04 2.12 2.23 1p33D1 VAL 83 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1p33D1 VAL 83 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1p33D1 THR 84 H 0.03 0.12 0.14 -0.55 8.28 8.02 1p33D1 THR 84 HA 0.03 0.18 0.37 -0.75 4.39 4.22 1p33D1 THR 84 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 1p33D1 THR 84 HG23 -0.00 0.05 0.04 -0.04 1.22 1.27 1p33D1 LEU 85 H 0.06 0.13 0.17 -0.55 8.37 8.19 1p33D1 LEU 85 HA 0.07 0.21 0.57 -0.75 4.35 4.44 1p33D1 LEU 85 HB2 0.12 0.09 0.20 -0.04 1.64 2.01 1p33D1 LEU 85 HB3 0.20 -0.09 0.11 -0.04 1.64 1.82 1p33D1 LEU 85 HG 0.30 -0.07 -0.24 -0.04 1.64 1.59 1p33D1 LEU 85 HD13 0.11 0.08 0.02 -0.04 0.93 1.09 1p33D1 LEU 85 HD23 0.21 -0.00 -0.22 -0.04 0.89 0.84 1p33D1 PHE 86 H -0.07 0.07 -0.02 -0.55 8.34 7.76 1p33D1 PHE 86 HA -0.86 0.08 0.35 -0.75 4.62 3.43 1p33D1 PHE 86 HB2 -1.16 0.05 0.09 -0.04 3.15 2.09 1p33D1 PHE 86 HB3 -0.37 -0.10 0.08 -0.04 3.06 2.63 1p33D1 PHE 86 HD2 -0.62 -0.03 -0.10 -0.04 7.28 6.49 1p33D1 PHE 86 HE2 0.01 0.05 -0.06 -0.04 7.38 7.34 1p33D1 PHE 86 HZ -0.02 0.06 -0.05 -0.04 7.32 7.27 1p33D1 SER 87 H 0.10 0.00 -0.36 -0.55 8.46 7.66 1p33D1 SER 87 HA -0.05 0.08 0.26 -0.75 4.49 4.01 1p33D1 SER 87 HB2 0.02 0.12 -0.00 -0.04 3.95 4.04 1p33D1 SER 87 HB3 0.02 0.08 -0.05 -0.04 3.93 3.94 1p33D1 ARG 88 H -0.01 0.40 -0.21 -0.55 8.46 8.08 1p33D1 ARG 88 HA -0.00 0.03 0.29 -0.75 4.34 3.90 1p33D1 ARG 88 HB2 0.03 0.12 0.11 -0.04 1.90 2.12 1p33D1 ARG 88 HB3 0.04 -0.08 -0.03 -0.04 1.80 1.69 1p33D1 ARG 88 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 1p33D1 ARG 88 HG3 0.03 0.29 0.07 -0.04 1.67 2.02 1p33D1 ARG 88 HD2 0.04 -0.14 0.08 -0.04 3.22 3.15 1p33D1 ARG 88 HD3 0.03 -0.04 0.06 -0.04 3.22 3.23 1p33D1 CYS 89 H -0.06 0.54 -0.32 -0.55 8.50 8.12 1p33D1 CYS 89 HA 0.02 -0.03 0.43 -0.75 4.58 4.24 1p33D1 CYS 89 HB2 -0.08 0.16 0.18 -0.04 2.97 3.18 1p33D1 CYS 89 HB3 0.03 -0.08 -0.07 -0.04 2.97 2.80 1p33D1 SER 90 H -0.36 0.75 0.07 -0.55 8.46 8.37 1p33D1 SER 90 HA -0.17 -0.05 0.31 -0.75 4.49 3.82 1p33D1 SER 90 HB2 -0.81 -0.02 0.07 -0.04 3.95 3.15 1p33D1 SER 90 HB3 -0.33 0.10 0.03 -0.04 3.93 3.68 1p33D1 ALA 91 H -0.06 0.27 -1.15 -0.55 8.40 6.92 1p33D1 ALA 91 HA -0.02 0.09 0.60 -0.75 4.34 4.25 1p33D1 ALA 91 HB3 -0.01 0.06 0.01 -0.04 1.41 1.44 1p33D1 LEU 92 H 0.02 0.63 0.09 -0.55 8.37 8.57 1p33D1 LEU 92 HA 0.09 0.07 0.47 -0.75 4.35 4.23 1p33D1 LEU 92 HB2 0.09 0.00 0.19 -0.04 1.64 1.87 1p33D1 LEU 92 HB3 0.14 -0.04 -0.04 -0.04 1.64 1.65 1p33D1 LEU 92 HG 0.10 0.23 0.11 -0.04 1.64 2.03 1p33D1 LEU 92 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.95 1p33D1 LEU 92 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.87 1p33D1 VAL 93 H 0.07 0.30 0.00 -0.55 8.24 8.06 1p33D1 VAL 93 HA 0.20 0.05 0.29 -0.75 4.13 3.92 1p33D1 VAL 93 HB 0.00 0.05 -0.04 -0.04 2.12 2.09 1p33D1 VAL 93 HG13 0.01 0.02 -0.26 -0.04 0.97 0.71 1p33D1 VAL 93 HG23 0.13 -0.01 0.04 -0.04 0.95 1.07 1p33D1 ASP 94 H 0.02 0.15 -0.77 -0.55 8.40 7.26 1p33D1 ASP 94 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1p33D1 ASP 94 HB2 -0.04 0.24 0.17 -0.04 2.71 3.04 1p33D1 ASP 94 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1p33D1 ALA 95 H 0.08 0.37 -0.40 -0.55 8.40 7.91 1p33D1 ALA 95 HA 0.04 0.04 0.53 -0.75 4.34 4.19 1p33D1 ALA 95 HB3 0.04 0.00 0.16 -0.04 1.41 1.58 1p33D1 CYS 96 H 0.22 0.30 -0.71 -0.55 8.50 7.77 1p33D1 CYS 96 HA 0.25 0.12 0.86 -0.75 4.58 5.05 1p33D1 CYS 96 HB2 0.33 0.21 0.10 -0.04 2.97 3.56 1p33D1 CYS 96 HB3 0.25 0.17 -0.07 -0.04 2.97 3.29 1p33D1 TYR 97 H 0.60 0.37 0.02 -0.55 8.29 8.72 1p33D1 TYR 97 HA 0.08 -0.05 0.13 -0.75 4.56 3.97 1p33D1 TYR 97 HB2 0.02 0.01 0.01 -0.04 3.06 3.07 1p33D1 TYR 97 HB3 0.02 0.07 -0.04 -0.04 2.98 2.99 1p33D1 TYR 97 HD2 0.02 0.10 0.00 -0.04 7.15 7.24 1p33D1 TYR 97 HE2 -0.06 0.05 -0.08 -0.04 6.85 6.72 1p33D1 MET 98 H 0.16 0.14 -0.63 -0.55 8.47 7.60 1p33D1 MET 98 HA 0.06 0.05 0.35 -0.75 4.52 4.22 1p33D1 MET 98 HB2 0.06 0.38 0.16 -0.04 2.15 2.71 1p33D1 MET 98 HB3 0.04 -0.05 -0.06 -0.04 2.03 1.93 1p33D1 MET 98 HG2 0.02 0.00 -0.08 -0.04 2.63 2.53 1p33D1 MET 98 HG3 0.03 -0.03 0.01 -0.04 2.56 2.52 1p33D1 MET 98 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 1p33D1 HIS 99 H 0.06 0.10 -0.35 -0.55 8.41 7.68 1p33D1 HIS 99 HA -0.18 0.13 0.67 -0.75 4.63 4.50 1p33D1 HIS 99 HB2 -0.33 -0.03 0.06 -0.04 3.26 2.92 1p33D1 HIS 99 HB3 -0.65 -0.01 0.16 -0.04 3.20 2.66 1p33D1 HIS 99 HD2 -0.24 -0.01 -0.00 -0.04 6.97 6.67 1p33D1 HIS 99 HE1 -0.33 -0.02 -0.08 -0.04 7.75 7.28 1p33D1 TRP 100 H 0.15 0.37 0.15 -0.55 7.97 8.09 1p33D1 TRP 100 HA -0.12 0.20 0.77 -0.75 4.62 4.72 1p33D1 TRP 100 HB2 -0.00 0.01 0.06 -0.04 3.23 3.26 1p33D1 TRP 100 HB3 -0.04 0.06 0.10 -0.04 3.23 3.30 1p33D1 TRP 100 HD1 -0.05 0.06 -0.03 -0.04 7.22 7.16 1p33D1 TRP 100 HE1 0.10 0.12 -0.13 -0.04 10.20 10.25 1p33D1 TRP 100 HE3 0.09 0.02 -0.03 -0.04 7.59 7.63 1p33D1 TRP 100 HZ2 0.11 -0.12 -0.36 -0.04 7.44 7.03 1p33D1 TRP 100 HZ3 0.08 -0.10 -0.27 -0.04 7.13 6.80 1p33D1 TRP 100 HH2 0.07 -0.08 -0.21 -0.04 7.19 6.93 1p33D1 GLY 101 H 0.07 0.24 -0.31 -0.55 8.43 7.88 1p33D1 GLY 101 HA2 0.03 0.18 0.39 -0.51 4.01 4.10 1p33D1 GLY 101 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 1p33D1 ARG 102 H -0.05 0.13 -0.74 -0.55 8.46 7.24 1p33D1 ARG 102 HA -0.67 0.14 0.59 -0.75 4.34 3.65 1p33D1 ARG 102 HB2 -0.12 -0.09 0.02 -0.04 1.90 1.68 1p33D1 ARG 102 HB3 -0.11 0.16 -0.23 -0.04 1.80 1.58 1p33D1 ARG 102 HG2 -0.03 0.14 -0.10 -0.04 1.67 1.64 1p33D1 ARG 102 HG3 -0.08 -0.25 -0.19 -0.04 1.67 1.11 1p33D1 ARG 102 HD2 -0.06 0.03 -0.13 -0.04 3.22 3.02 1p33D1 ARG 102 HD3 -0.10 0.52 -0.07 -0.04 3.22 3.52 1p33D1 CYS 103 H -0.28 0.30 -0.05 -0.55 8.50 7.93 1p33D1 CYS 103 HA 0.04 0.04 0.50 -0.75 4.58 4.41 1p33D1 CYS 103 HB2 0.07 -0.01 -0.24 -0.04 2.97 2.75 1p33D1 CYS 103 HB3 0.10 0.04 0.09 -0.04 2.97 3.16 1p33D1 ASP 104 H 0.13 0.43 0.21 -0.55 8.40 8.62 1p33D1 ASP 104 HA 0.46 0.16 0.86 -0.75 4.63 5.35 1p33D1 ASP 104 HB2 0.19 0.14 0.10 -0.04 2.71 3.09 1p33D1 ASP 104 HB3 0.03 0.00 -0.02 -0.04 2.70 2.68 1p33D1 VAL 105 H 0.23 0.28 0.29 -0.55 8.24 8.50 1p33D1 VAL 105 HA 0.15 0.46 1.23 -0.75 4.13 5.22 1p33D1 VAL 105 HB -0.14 -0.03 0.07 -0.04 2.12 1.98 1p33D1 VAL 105 HG13 -0.15 -0.02 -0.28 -0.04 0.97 0.47 1p33D1 VAL 105 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.90 1p33D1 LEU 106 H -0.16 0.59 0.38 -0.55 8.37 8.63 1p33D1 LEU 106 HA 0.02 0.21 0.99 -0.75 4.35 4.81 1p33D1 LEU 106 HB2 -0.14 0.01 -0.06 -0.04 1.64 1.41 1p33D1 LEU 106 HB3 -0.53 0.06 0.13 -0.04 1.64 1.26 1p33D1 LEU 106 HG -0.14 -0.08 -0.23 -0.04 1.64 1.15 1p33D1 LEU 106 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1p33D1 LEU 106 HD23 -0.13 -0.00 -0.19 -0.04 0.89 0.53 1p33D1 VAL 107 H -0.03 0.44 0.24 -0.55 8.24 8.34 1p33D1 VAL 107 HA -0.07 0.37 1.08 -0.75 4.13 4.75 1p33D1 VAL 107 HB -0.03 -0.12 0.20 -0.04 2.12 2.13 1p33D1 VAL 107 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1p33D1 VAL 107 HG23 -0.07 0.03 -0.31 -0.04 0.95 0.56 1p33D1 ASN 108 H -0.07 0.28 0.02 -0.55 8.53 8.21 1p33D1 ASN 108 HA -0.05 -0.12 0.53 -0.75 4.76 4.36 1p33D1 ASN 108 HB2 -0.05 -0.00 0.23 -0.04 2.88 3.01 1p33D1 ASN 108 HB3 -0.04 0.11 0.09 -0.04 2.79 2.91 1p33D1 ASN 108 HD21 -0.08 0.04 -0.02 -0.04 7.03 6.93 1p33D1 ASN 108 HD22 -0.08 0.04 -0.05 -0.04 7.74 7.60 1p33D1 ASN 109 H -0.03 0.03 0.44 -0.55 8.53 8.43 1p33D1 ASN 109 HA -0.01 0.16 0.90 -0.75 4.76 5.06 1p33D1 ASN 109 HB2 -0.00 0.01 -0.01 -0.04 2.88 2.84 1p33D1 ASN 109 HB3 0.01 0.55 0.24 -0.04 2.79 3.55 1p33D1 ASN 109 HD21 0.02 -0.22 -0.02 -0.04 7.03 6.78 1p33D1 ASN 109 HD22 0.04 0.08 -0.08 -0.04 7.74 7.73 1p33D1 ALA 110 H -0.02 -0.03 -0.06 -0.55 8.40 7.74 1p33D1 ALA 110 HA 0.05 -0.09 0.30 -0.75 4.34 3.85 1p33D1 ALA 110 HB3 -0.02 -0.04 -0.04 -0.04 1.41 1.27 1p33D1 SER 111 H 0.06 0.06 0.15 -0.55 8.46 8.18 1p33D1 SER 111 HA 0.06 -0.01 0.54 -0.75 4.49 4.32 1p33D1 SER 111 HB2 0.05 0.32 -0.18 -0.04 3.95 4.11 1p33D1 SER 111 HB3 0.05 -0.06 -0.02 -0.04 3.93 3.86 1p33D1 SER 112 H 0.10 0.16 0.14 -0.55 8.46 8.31 1p33D1 SER 112 HA 0.18 0.09 0.72 -0.75 4.49 4.73 1p33D1 SER 112 HB2 0.29 0.01 -0.02 -0.04 3.95 4.20 1p33D1 SER 112 HB3 0.15 -0.02 -0.00 -0.04 3.93 4.01 1p33D1 PHE 113 H 0.33 0.16 0.09 -0.55 8.34 8.36 1p33D1 PHE 113 HA -0.12 0.10 0.81 -0.75 4.62 4.65 1p33D1 PHE 113 HB2 -0.19 0.12 -0.27 -0.04 3.15 2.76 1p33D1 PHE 113 HB3 -0.05 -0.03 0.07 -0.04 3.06 3.02 1p33D1 PHE 113 HD2 -0.96 -0.01 0.01 -0.04 7.28 6.29 1p33D1 PHE 113 HE2 -0.59 -0.02 -0.05 -0.04 7.38 6.68 1p33D1 PHE 113 HZ -0.70 0.01 -0.07 -0.04 7.32 6.53 1p33D1 TYR 114 H -0.48 0.27 0.14 -0.55 8.29 7.67 1p33D1 TYR 114 HA -0.37 0.12 0.50 -0.75 4.56 4.06 1p33D1 TYR 114 HB2 -0.18 0.07 0.12 -0.04 3.06 3.04 1p33D1 TYR 114 HB3 -0.11 0.09 0.02 -0.04 2.98 2.94 1p33D1 TYR 114 HD2 -0.07 0.05 -0.22 -0.04 7.15 6.87 1p33D1 TYR 114 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 1p33D1 PRO 115 HA -0.96 0.04 0.35 -0.51 4.44 3.36 1p33D1 PRO 115 HB2 -0.16 0.02 0.07 -0.04 2.28 2.17 1p33D1 PRO 115 HB3 -0.26 0.04 0.10 -0.04 2.02 1.85 1p33D1 PRO 115 HG2 -0.12 0.05 0.08 -0.04 2.03 1.99 1p33D1 PRO 115 HG3 -0.49 0.06 0.04 -0.04 2.03 1.61 1p33D1 PRO 115 HD2 -0.08 0.11 0.20 -0.04 3.68 3.86 1p33D1 PRO 115 HD3 -0.23 0.12 0.20 -0.04 3.65 3.71 1p33D1 THR 116 H -0.27 0.74 0.26 -0.55 8.28 8.47 1p33D1 THR 116 HA -0.07 0.14 0.66 -0.75 4.39 4.37 1p33D1 THR 116 HB -0.04 -0.05 0.26 -0.04 4.32 4.45 1p33D1 THR 116 HG23 -0.09 0.04 0.06 -0.04 1.22 1.19 1p33D1 PRO 117 HA -0.02 -0.10 0.56 -0.51 4.44 4.37 1p33D1 PRO 117 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 1p33D1 PRO 117 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 1p33D1 PRO 117 HG2 -0.02 0.12 0.02 -0.04 2.03 2.11 1p33D1 PRO 117 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 1p33D1 PRO 117 HD2 -0.06 0.16 -0.05 -0.04 3.68 3.69 1p33D1 PRO 117 HD3 -0.11 0.03 0.05 -0.04 3.65 3.58 1p33D1 LEU 118 H 0.00 -0.01 0.25 -0.55 8.37 8.06 1p33D1 LEU 118 HA 0.00 0.18 0.74 -0.75 4.35 4.53 1p33D1 LEU 118 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 1p33D1 LEU 118 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 1p33D1 LEU 118 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 1p33D1 LEU 118 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 1p33D1 LEU 118 HD23 0.01 0.02 0.02 -0.04 0.89 0.91 1p33D1 LEU 119 H 0.00 -0.12 0.04 -0.55 8.37 7.74 1p33D1 LEU 119 HA 0.00 0.27 0.87 -0.75 4.35 4.74 1p33D1 LEU 119 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 1p33D1 LEU 119 HB3 0.00 -0.10 0.21 -0.04 1.64 1.71 1p33D1 LEU 119 HG 0.01 -0.10 -0.21 -0.04 1.64 1.30 1p33D1 LEU 119 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1p33D1 LEU 119 HD23 0.00 0.06 0.01 -0.04 0.89 0.93 1p33D1 ARG 120 H 0.00 0.14 0.10 -0.55 8.46 8.15 1p33D1 ARG 120 HA 0.00 0.08 0.36 -0.75 4.34 4.03 1p33D1 ARG 120 HB2 0.00 -0.36 0.20 -0.04 1.90 1.70 1p33D1 ARG 120 HB3 0.00 0.24 -0.10 -0.04 1.80 1.90 1p33D1 ARG 120 HG2 0.00 0.04 -0.32 -0.04 1.67 1.35 1p33D1 ARG 120 HG3 0.00 -0.03 -0.10 -0.04 1.67 1.51 1p33D1 ARG 120 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1p33D1 ARG 120 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1p33D1 LYS 121 H 0.00 0.31 0.05 -0.55 8.42 8.23 1p33D1 LYS 121 HA 0.00 0.07 0.14 -0.75 4.32 3.78 1p33D1 LYS 121 HB2 0.00 0.07 0.05 -0.04 1.87 1.96 1p33D1 LYS 121 HB3 0.00 -0.00 0.11 -0.04 1.79 1.86 1p33D1 LYS 121 HG2 0.00 -0.07 0.00 -0.04 1.46 1.35 1p33D1 LYS 121 HG3 0.01 0.09 0.18 -0.04 1.46 1.70 1p33D1 LYS 121 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1p33D1 LYS 121 HD3 0.00 -0.02 0.04 -0.04 1.68 1.67 1p33D1 LYS 121 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1p33D1 LYS 121 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1p33D1 ASP 132 HA 0.01 -0.06 0.17 -0.75 4.63 3.99 1p33D1 ASP 132 HB2 0.00 0.06 0.19 -0.04 2.71 2.92 1p33D1 ASP 132 HB3 0.01 -0.04 0.18 -0.04 2.70 2.80 1p33D1 LYS 133 H 0.01 0.29 0.11 -0.55 8.42 8.27 1p33D1 LYS 133 HA 0.01 0.08 0.40 -0.75 4.32 4.05 1p33D1 LYS 133 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 1p33D1 LYS 133 HB3 0.01 -0.09 0.16 -0.04 1.79 1.82 1p33D1 LYS 133 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1p33D1 LYS 133 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1p33D1 LYS 133 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1p33D1 LYS 133 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1p33D1 LYS 133 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1p33D1 LYS 133 HE3 0.00 0.02 0.03 -0.04 2.99 2.99 1p33D1 GLU 134 H 0.01 0.13 -0.16 -0.55 8.60 8.04 1p33D1 GLU 134 HA 0.02 -0.00 0.25 -0.75 4.29 3.80 1p33D1 GLU 134 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1p33D1 GLU 134 HB3 0.01 0.05 -0.12 -0.04 1.99 1.90 1p33D1 GLU 134 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1p33D1 GLU 134 HG3 0.02 0.01 -0.02 -0.04 2.34 2.30 1p33D1 SER 135 H 0.02 0.26 -0.26 -0.55 8.46 7.93 1p33D1 SER 135 HA 0.03 0.02 0.36 -0.75 4.49 4.14 1p33D1 SER 135 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 1p33D1 SER 135 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1p33D1 LEU 136 H 0.03 0.49 -0.20 -0.55 8.37 8.14 1p33D1 LEU 136 HA 0.05 0.06 0.59 -0.75 4.35 4.30 1p33D1 LEU 136 HB2 0.02 0.12 0.25 -0.04 1.64 1.99 1p33D1 LEU 136 HB3 0.03 -0.04 0.08 -0.04 1.64 1.66 1p33D1 LEU 136 HG 0.02 0.12 0.12 -0.04 1.64 1.85 1p33D1 LEU 136 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1p33D1 LEU 136 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1p33D1 GLU 137 H 0.03 0.41 0.09 -0.55 8.60 8.58 1p33D1 GLU 137 HA 0.03 0.02 0.41 -0.75 4.29 3.99 1p33D1 GLU 137 HB2 0.01 0.01 0.15 -0.04 2.09 2.23 1p33D1 GLU 137 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1p33D1 GLU 137 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1p33D1 GLU 137 HG3 0.02 0.01 -0.03 -0.04 2.34 2.31 1p33D1 VAL 138 H 0.05 0.22 -1.04 -0.55 8.24 6.93 1p33D1 VAL 138 HA 0.06 0.14 0.89 -0.75 4.13 4.47 1p33D1 VAL 138 HB 0.05 0.17 0.03 -0.04 2.12 2.33 1p33D1 VAL 138 HG13 0.06 -0.03 -0.03 -0.04 0.97 0.92 1p33D1 VAL 138 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1p33D1 ALA 139 H 0.09 0.42 0.16 -0.55 8.40 8.51 1p33D1 ALA 139 HA 0.24 0.01 0.63 -0.75 4.34 4.47 1p33D1 ALA 139 HB3 0.14 0.06 0.25 -0.04 1.41 1.81 1p33D1 ALA 140 H 0.08 0.75 0.14 -0.55 8.40 8.82 1p33D1 ALA 140 HA 0.22 0.00 0.37 -0.75 4.34 4.18 1p33D1 ALA 140 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1p33D1 ALA 141 H 0.08 0.22 -0.49 -0.55 8.40 7.67 1p33D1 ALA 141 HA 0.10 0.08 0.37 -0.75 4.34 4.14 1p33D1 ALA 141 HB3 0.06 0.06 0.01 -0.04 1.41 1.51 1p33D1 ASP 142 H 0.11 0.22 -0.74 -0.55 8.40 7.44 1p33D1 ASP 142 HA 0.08 -0.05 0.58 -0.75 4.63 4.48 1p33D1 ASP 142 HB2 0.14 0.21 0.21 -0.04 2.71 3.23 1p33D1 ASP 142 HB3 0.19 0.02 0.36 -0.04 2.70 3.23 1p33D1 LEU 143 H 0.03 0.68 0.22 -0.55 8.37 8.76 1p33D1 LEU 143 HA -0.01 -0.02 0.41 -0.75 4.35 3.96 1p33D1 LEU 143 HB2 -0.08 0.02 0.05 -0.04 1.64 1.60 1p33D1 LEU 143 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.37 1p33D1 LEU 143 HG -0.27 0.04 0.14 -0.04 1.64 1.51 1p33D1 LEU 143 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.46 1p33D1 LEU 143 HD23 -0.46 -0.03 -0.09 -0.04 0.89 0.27 1p33D1 PHE 144 H 0.19 0.52 -0.14 -0.55 8.34 8.36 1p33D1 PHE 144 HA -0.01 0.05 0.46 -0.75 4.62 4.37 1p33D1 PHE 144 HB2 0.00 0.51 0.16 -0.04 3.15 3.78 1p33D1 PHE 144 HB3 -0.01 -0.06 0.00 -0.04 3.06 2.96 1p33D1 PHE 144 HD2 -0.02 -0.01 0.05 -0.04 7.28 7.26 1p33D1 PHE 144 HE2 -0.03 -0.00 -0.07 -0.04 7.38 7.24 1p33D1 PHE 144 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.19 1p33D1 GLY 145 H 0.11 0.33 -0.54 -0.55 8.43 7.79 1p33D1 GLY 145 HA2 0.11 -0.04 0.67 -0.51 4.01 4.23 1p33D1 GLY 145 HA3 0.09 0.10 0.45 -0.51 4.01 4.15 1p33D1 SER 146 H 0.04 0.41 0.08 -0.55 8.46 8.45 1p33D1 SER 146 HA 0.02 0.00 0.28 -0.75 4.49 4.03 1p33D1 SER 146 HB2 0.03 0.03 -0.22 -0.04 3.95 3.74 1p33D1 SER 146 HB3 0.02 -0.08 0.00 -0.04 3.93 3.83 1p33D1 ASN 147 H -0.00 0.32 -0.06 -0.55 8.53 8.24 1p33D1 ASN 147 HA -0.01 0.22 0.51 -0.75 4.76 4.73 1p33D1 ASN 147 HB2 -0.10 0.16 0.12 -0.04 2.88 3.02 1p33D1 ASN 147 HB3 -0.11 -0.02 -0.11 -0.04 2.79 2.51 1p33D1 ASN 147 HD21 0.21 0.12 0.14 -0.04 7.03 7.46 1p33D1 ASN 147 HD22 0.06 0.09 0.23 -0.04 7.74 8.08 1p33D1 ALA 148 H 0.01 0.11 -0.43 -0.55 8.40 7.54 1p33D1 ALA 148 HA -0.01 0.19 0.89 -0.75 4.34 4.66 1p33D1 ALA 148 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 1p33D1 ILE 149 H 0.07 0.65 0.37 -0.55 8.25 8.78 1p33D1 ILE 149 HA -0.13 0.04 0.47 -0.75 4.18 3.81 1p33D1 ILE 149 HB 0.09 -0.02 0.21 -0.04 1.89 2.13 1p33D1 ILE 149 HG12 0.13 0.28 0.13 -0.04 1.49 1.98 1p33D1 ILE 149 HG13 0.06 -0.06 -0.02 -0.04 1.21 1.15 1p33D1 ILE 149 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.85 1p33D1 ILE 149 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 1p33D1 ALA 150 H 0.06 0.70 0.10 -0.55 8.40 8.72 1p33D1 ALA 150 HA 0.22 -0.06 0.38 -0.75 4.34 4.13 1p33D1 ALA 150 HB3 0.06 0.07 0.04 -0.04 1.41 1.53 1p33D1 PRO 151 HA -0.02 -0.08 0.34 -0.51 4.44 4.18 1p33D1 PRO 151 HB2 -0.01 0.16 -0.02 -0.04 2.28 2.37 1p33D1 PRO 151 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.93 1p33D1 PRO 151 HG2 -0.02 0.23 -0.25 -0.04 2.03 1.96 1p33D1 PRO 151 HG3 -0.02 -0.06 -0.01 -0.04 2.03 1.89 1p33D1 PRO 151 HD2 0.01 -0.10 -0.61 -0.04 3.68 2.94 1p33D1 PRO 151 HD3 0.01 0.25 -0.01 -0.04 3.65 3.87 1p33D1 TYR 152 H 0.02 0.48 -0.42 -0.55 8.29 7.82 1p33D1 TYR 152 HA -0.09 0.04 0.35 -0.75 4.56 4.10 1p33D1 TYR 152 HB2 -0.19 0.05 0.11 -0.04 3.06 2.98 1p33D1 TYR 152 HB3 -0.50 0.15 0.20 -0.04 2.98 2.79 1p33D1 TYR 152 HD2 -0.43 -0.00 -0.11 -0.04 7.15 6.56 1p33D1 TYR 152 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.82 1p33D1 PHE 153 H -0.08 0.45 -0.01 -0.55 8.34 8.15 1p33D1 PHE 153 HA 0.08 0.03 0.45 -0.75 4.62 4.43 1p33D1 PHE 153 HB2 0.06 0.08 0.16 -0.04 3.15 3.41 1p33D1 PHE 153 HB3 -0.07 -0.05 0.05 -0.04 3.06 2.95 1p33D1 PHE 153 HD2 0.35 0.03 -0.06 -0.04 7.28 7.55 1p33D1 PHE 153 HE2 0.22 -0.02 -0.04 -0.04 7.38 7.49 1p33D1 PHE 153 HZ 0.10 -0.01 -0.00 -0.04 7.32 7.37 1p33D1 LEU 154 H 0.12 0.69 -0.04 -0.55 8.37 8.59 1p33D1 LEU 154 HA 0.04 -0.06 0.33 -0.75 4.35 3.91 1p33D1 LEU 154 HB2 0.00 0.10 0.08 -0.04 1.64 1.79 1p33D1 LEU 154 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 1p33D1 LEU 154 HG 0.06 0.06 -0.00 -0.04 1.64 1.72 1p33D1 LEU 154 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1p33D1 LEU 154 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 1p33D1 ILE 155 H -0.06 0.78 -0.14 -0.55 8.25 8.28 1p33D1 ILE 155 HA -0.10 -0.03 0.30 -0.75 4.18 3.60 1p33D1 ILE 155 HB -0.17 0.16 0.13 -0.04 1.89 1.97 1p33D1 ILE 155 HG12 -0.17 -0.06 -0.02 -0.04 1.49 1.19 1p33D1 ILE 155 HG13 -0.10 0.10 0.06 -0.04 1.21 1.23 1p33D1 ILE 155 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.61 1p33D1 ILE 155 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.61 1p33D1 LYS 156 H -0.11 0.40 -0.35 -0.55 8.42 7.81 1p33D1 LYS 156 HA -0.08 0.04 0.46 -0.75 4.32 3.99 1p33D1 LYS 156 HB2 -0.33 0.05 0.10 -0.04 1.87 1.66 1p33D1 LYS 156 HB3 0.07 0.02 0.21 -0.04 1.79 2.06 1p33D1 LYS 156 HG2 0.10 -0.02 -0.22 -0.04 1.46 1.27 1p33D1 LYS 156 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1p33D1 LYS 156 HD2 0.18 0.00 -0.03 -0.04 1.69 1.80 1p33D1 LYS 156 HD3 0.47 -0.06 -0.03 -0.04 1.68 2.02 1p33D1 LYS 156 HE2 0.21 -0.01 -0.04 -0.04 2.99 3.10 1p33D1 LYS 156 HE3 0.12 0.03 -0.03 -0.04 2.99 3.07 1p33D1 ALA 157 H 0.01 0.77 0.07 -0.55 8.40 8.70 1p33D1 ALA 157 HA -0.03 0.01 0.48 -0.75 4.34 4.04 1p33D1 ALA 157 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.38 1p33D1 PHE 158 H 0.17 0.65 -0.01 -0.55 8.34 8.59 1p33D1 PHE 158 HA -0.00 -0.03 0.33 -0.75 4.62 4.17 1p33D1 PHE 158 HB2 0.02 -0.11 0.04 -0.04 3.15 3.06 1p33D1 PHE 158 HB3 -0.02 0.11 0.08 -0.04 3.06 3.18 1p33D1 PHE 158 HD2 0.01 -0.03 -0.37 -0.04 7.28 6.85 1p33D1 PHE 158 HE2 0.03 -0.07 -0.40 -0.04 7.38 6.90 1p33D1 PHE 158 HZ 0.21 0.26 -0.13 -0.04 7.32 7.62 1p33D1 ALA 159 H 0.16 0.48 -0.33 -0.55 8.40 8.15 1p33D1 ALA 159 HA 0.11 0.07 0.42 -0.75 4.34 4.18 1p33D1 ALA 159 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1p33D1 GLN 160 H -0.02 0.46 -0.20 -0.55 8.47 8.17 1p33D1 GLN 160 HA -0.04 0.03 0.53 -0.75 4.36 4.13 1p33D1 GLN 160 HB2 -0.04 0.13 0.28 -0.04 2.15 2.48 1p33D1 GLN 160 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 1p33D1 GLN 160 HG2 0.01 0.08 0.06 -0.04 2.40 2.51 1p33D1 GLN 160 HG3 0.02 -0.08 0.02 -0.04 2.39 2.31 1p33D1 GLN 160 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1p33D1 GLN 160 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1p33D1 ARG 161 H -0.17 0.58 0.04 -0.55 8.46 8.35 1p33D1 ARG 161 HA -0.25 -0.04 0.34 -0.75 4.34 3.64 1p33D1 ARG 161 HB2 -0.42 0.14 0.06 -0.04 1.90 1.64 1p33D1 ARG 161 HB3 -1.19 -0.02 0.00 -0.04 1.80 0.56 1p33D1 ARG 161 HG2 -0.31 0.21 -0.01 -0.04 1.67 1.53 1p33D1 ARG 161 HG3 -0.78 -0.07 -0.13 -0.04 1.67 0.65 1p33D1 ARG 161 HD2 -0.30 -0.02 -0.01 -0.04 3.22 2.84 1p33D1 ARG 161 HD3 -0.27 -0.04 -0.04 -0.04 3.22 2.83 1p33D1 VAL 162 H -0.21 0.32 -0.45 -0.55 8.24 7.35 1p33D1 VAL 162 HA -0.14 0.02 0.51 -0.75 4.13 3.76 1p33D1 VAL 162 HB -0.28 0.09 0.13 -0.04 2.12 2.02 1p33D1 VAL 162 HG13 -0.41 0.01 -0.09 -0.04 0.97 0.43 1p33D1 VAL 162 HG23 -0.88 -0.00 0.06 -0.04 0.95 0.09 1p33D1 ALA 163 H -0.10 0.34 -0.06 -0.55 8.40 8.04 1p33D1 ALA 163 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 1p33D1 ALA 163 HB3 -0.03 -0.02 0.17 -0.04 1.41 1.48 1p33D1 ASP 164 H -0.06 0.68 -0.09 -0.55 8.40 8.39 1p33D1 ASP 164 HA -0.02 -0.08 0.36 -0.75 4.63 4.14 1p33D1 ASP 164 HB2 -0.06 0.08 0.08 -0.04 2.71 2.77 1p33D1 ASP 164 HB3 -0.02 -0.09 -0.05 -0.04 2.70 2.49 1p33D1 THR 165 H -0.01 0.46 -0.14 -0.55 8.28 8.05 1p33D1 THR 165 HA 0.04 -0.17 0.37 -0.75 4.39 3.88 1p33D1 THR 165 HB 0.04 0.21 0.16 -0.04 4.32 4.69 1p33D1 THR 165 HG23 0.08 0.01 -0.12 -0.04 1.22 1.14 1p33D1 ARG 166 H 0.03 -0.03 0.17 -0.55 8.46 8.07 1p33D1 ARG 166 HA 0.02 0.11 0.44 -0.75 4.34 4.16 1p33D1 ARG 166 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1p33D1 ARG 166 HB3 0.02 -0.12 0.07 -0.04 1.80 1.72 1p33D1 ARG 166 HG2 0.01 0.05 0.10 -0.04 1.67 1.79 1p33D1 ARG 166 HG3 0.02 0.03 0.12 -0.04 1.67 1.80 1p33D1 ARG 166 HD2 0.01 -0.01 0.03 -0.04 3.22 3.22 1p33D1 ARG 166 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 1p33D1 ALA 167 H 0.02 0.07 0.18 -0.55 8.40 8.13 1p33D1 ALA 167 HA 0.04 0.20 0.39 -0.75 4.34 4.22 1p33D1 ALA 167 HB3 0.02 -0.03 0.15 -0.04 1.41 1.51 1p33D1 GLU 168 H 0.02 0.01 -0.03 -0.55 8.60 8.05 1p33D1 GLU 168 HA 0.02 0.06 0.35 -0.75 4.29 3.96 1p33D1 GLU 168 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1p33D1 GLU 168 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1p33D1 GLU 168 HG2 0.02 -0.13 -0.04 -0.04 2.34 2.15 1p33D1 GLU 168 HG3 0.02 0.09 -0.14 -0.04 2.34 2.26 1p33D1 GLN 169 H 0.03 0.20 -0.65 -0.55 8.47 7.51 1p33D1 GLN 169 HA 0.02 0.22 0.96 -0.75 4.36 4.81 1p33D1 GLN 169 HB2 0.03 -0.01 0.09 -0.04 2.15 2.22 1p33D1 GLN 169 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 1p33D1 GLN 169 HG2 0.01 0.05 -0.13 -0.04 2.40 2.29 1p33D1 GLN 169 HG3 0.02 -0.17 -0.21 -0.04 2.39 1.99 1p33D1 GLN 169 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1p33D1 GLN 169 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1p33D1 ARG 170 H 0.05 0.35 -0.08 -0.55 8.46 8.23 1p33D1 ARG 170 HA 0.16 0.05 0.83 -0.75 4.34 4.62 1p33D1 ARG 170 HB2 0.11 0.05 0.18 -0.04 1.90 2.20 1p33D1 ARG 170 HB3 0.32 0.03 0.11 -0.04 1.80 2.22 1p33D1 ARG 170 HG2 0.13 -0.06 0.03 -0.04 1.67 1.73 1p33D1 ARG 170 HG3 0.08 0.20 -0.21 -0.04 1.67 1.69 1p33D1 ARG 170 HD2 0.07 -0.13 0.04 -0.04 3.22 3.16 1p33D1 ARG 170 HD3 0.10 -0.03 0.01 -0.04 3.22 3.27 1p33D1 GLY 171 H 0.18 0.05 0.18 -0.55 8.43 8.28 1p33D1 GLY 171 HA2 -0.16 0.13 0.49 -0.51 4.01 3.95 1p33D1 GLY 171 HA3 -0.48 -0.07 0.37 -0.51 4.01 3.31 1p33D1 THR 172 H -0.23 0.10 0.14 -0.55 8.28 7.74 1p33D1 THR 172 HA -0.10 0.30 0.97 -0.75 4.39 4.80 1p33D1 THR 172 HB -0.04 0.05 0.07 -0.04 4.32 4.36 1p33D1 THR 172 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 1p33D1 SER 173 H -0.38 0.01 -0.03 -0.55 8.46 7.51 1p33D1 SER 173 HA -0.03 0.22 0.62 -0.75 4.49 4.54 1p33D1 SER 173 HB2 -0.05 0.04 -0.17 -0.04 3.95 3.73 1p33D1 SER 173 HB3 -0.06 -0.10 0.01 -0.04 3.93 3.73 1p33D1 TYR 174 H -0.12 0.13 0.07 -0.55 8.29 7.83 1p33D1 TYR 174 HA 0.20 0.23 0.64 -0.75 4.56 4.87 1p33D1 TYR 174 HB2 0.12 0.17 0.25 -0.04 3.06 3.57 1p33D1 TYR 174 HB3 0.33 -0.04 0.09 -0.04 2.98 3.32 1p33D1 TYR 174 HD2 0.07 0.15 0.14 -0.04 7.15 7.47 1p33D1 TYR 174 HE2 -0.03 0.05 0.03 -0.04 6.85 6.86 1p33D1 SER 175 H 0.23 0.54 0.53 -0.55 8.46 9.21 1p33D1 SER 175 HA 0.03 0.12 1.00 -0.75 4.49 4.88 1p33D1 SER 175 HB2 0.02 0.18 -0.12 -0.04 3.95 3.99 1p33D1 SER 175 HB3 0.01 -0.10 0.12 -0.04 3.93 3.91 1p33D1 ILE 176 H -0.08 0.74 0.31 -0.55 8.25 8.67 1p33D1 ILE 176 HA -0.22 0.17 1.15 -0.75 4.18 4.52 1p33D1 ILE 176 HB -0.17 0.04 0.23 -0.04 1.89 1.96 1p33D1 ILE 176 HG12 -0.86 -0.07 -0.06 -0.04 1.49 0.46 1p33D1 ILE 176 HG13 -0.39 0.09 -0.28 -0.04 1.21 0.59 1p33D1 ILE 176 HG23 -0.21 -0.05 -0.12 -0.04 0.93 0.52 1p33D1 ILE 176 HD13 -0.39 -0.02 -0.09 -0.04 0.88 0.33 1p33D1 VAL 177 H -0.11 0.59 0.33 -0.55 8.24 8.49 1p33D1 VAL 177 HA -0.06 0.47 1.15 -0.75 4.13 4.93 1p33D1 VAL 177 HB -0.06 -0.07 0.09 -0.04 2.12 2.04 1p33D1 VAL 177 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.59 1p33D1 VAL 177 HG23 -0.06 0.02 -0.32 -0.04 0.95 0.55 1p33D1 ASN 178 H -0.05 0.51 0.28 -0.55 8.53 8.72 1p33D1 ASN 178 HA -0.05 0.11 0.86 -0.75 4.76 4.93 1p33D1 ASN 178 HB2 -0.04 -0.07 -0.00 -0.04 2.88 2.72 1p33D1 ASN 178 HB3 -0.04 0.08 -0.02 -0.04 2.79 2.77 1p33D1 ASN 178 HD21 -0.06 0.04 -0.17 -0.04 7.03 6.79 1p33D1 ASN 178 HD22 -0.04 -0.04 -0.12 -0.04 7.74 7.49 1p33D1 MET 179 H -0.03 0.63 0.25 -0.55 8.47 8.78 1p33D1 MET 179 HA -0.02 0.03 0.78 -0.75 4.52 4.56 1p33D1 MET 179 HB2 -0.01 0.12 0.35 -0.04 2.15 2.56 1p33D1 MET 179 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.08 1p33D1 MET 179 HG2 -0.02 0.09 -0.16 -0.04 2.63 2.50 1p33D1 MET 179 HG3 -0.01 -0.11 -0.01 -0.04 2.56 2.39 1p33D1 MET 179 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1p33D1 VAL 180 H -0.02 0.17 0.08 -0.55 8.24 7.92 1p33D1 VAL 180 HA -0.05 0.21 0.74 -0.75 4.13 4.28 1p33D1 VAL 180 HB -0.04 -0.25 0.15 -0.04 2.12 1.93 1p33D1 VAL 180 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 1p33D1 VAL 180 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 1p33D1 ASP 181 H -0.04 0.25 0.12 -0.55 8.40 8.18 1p33D1 ASP 181 HA -0.00 0.28 0.77 -0.75 4.63 4.93 1p33D1 ASP 181 HB2 0.01 0.14 -0.20 -0.04 2.71 2.62 1p33D1 ASP 181 HB3 -0.05 -0.08 0.03 -0.04 2.70 2.56 1p33D1 ALA 182 H 0.01 0.64 0.00 -0.55 8.40 8.51 1p33D1 ALA 182 HA -0.01 0.15 0.57 -0.75 4.34 4.30 1p33D1 ALA 182 HB3 0.02 0.04 -0.10 -0.04 1.41 1.32 1p33D1 MET 183 H 0.02 0.08 -0.28 -0.55 8.47 7.74 1p33D1 MET 183 HA -0.04 0.29 0.98 -0.75 4.52 4.99 1p33D1 MET 183 HB2 0.06 -0.01 -0.05 -0.04 2.15 2.10 1p33D1 MET 183 HB3 -0.01 0.14 0.06 -0.04 2.03 2.19 1p33D1 MET 183 HG2 0.09 -0.11 -0.19 -0.04 2.63 2.37 1p33D1 MET 183 HG3 0.18 0.05 -0.11 -0.04 2.56 2.64 1p33D1 MET 183 HE3 -0.48 0.05 -0.06 -0.04 2.10 1.57 1p33D1 THR 184 H -0.02 0.19 -0.26 -0.55 8.28 7.64 1p33D1 THR 184 HA 0.00 0.01 0.19 -0.75 4.39 3.83 1p33D1 THR 184 HB -0.06 0.04 0.03 -0.04 4.32 4.29 1p33D1 THR 184 HG23 -0.10 -0.02 -0.01 -0.04 1.22 1.05 1p33D1 SER 185 H -0.03 0.05 -0.55 -0.55 8.46 7.39 1p33D1 SER 185 HA -0.02 0.04 0.36 -0.75 4.49 4.12 1p33D1 SER 185 HB2 -0.04 0.02 -0.02 -0.04 3.95 3.87 1p33D1 SER 185 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.85 1p33D1 GLN 186 H -0.03 0.21 -0.32 -0.55 8.47 7.78 1p33D1 GLN 186 HA -0.01 0.10 0.68 -0.75 4.36 4.37 1p33D1 GLN 186 HB2 -0.07 -0.01 0.18 -0.04 2.15 2.21 1p33D1 GLN 186 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.99 1p33D1 GLN 186 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.29 1p33D1 GLN 186 HG3 -0.05 -0.12 -0.21 -0.04 2.39 1.97 1p33D1 GLN 186 HE21 -0.14 0.24 0.01 -0.04 6.97 7.04 1p33D1 GLN 186 HE22 -0.08 -0.10 0.03 -0.04 7.69 7.50 1p33D1 PRO 187 HA 0.06 -0.06 0.26 -0.51 4.44 4.18 1p33D1 PRO 187 HB2 0.05 -0.09 -0.13 -0.04 2.28 2.07 1p33D1 PRO 187 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.94 1p33D1 PRO 187 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 1p33D1 PRO 187 HG3 0.01 0.25 0.01 -0.04 2.03 2.26 1p33D1 PRO 187 HD2 0.01 -0.01 0.05 -0.04 3.68 3.69 1p33D1 PRO 187 HD3 0.00 0.64 -0.07 -0.04 3.65 4.18 1p33D1 LEU 188 H 0.13 0.07 0.05 -0.55 8.37 8.07 1p33D1 LEU 188 HA 0.08 0.13 0.53 -0.75 4.35 4.33 1p33D1 LEU 188 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 1p33D1 LEU 188 HB3 0.11 -0.11 0.09 -0.04 1.64 1.68 1p33D1 LEU 188 HG -0.10 0.06 -0.18 -0.04 1.64 1.39 1p33D1 LEU 188 HD13 0.08 0.00 0.00 -0.04 0.93 0.97 1p33D1 LEU 188 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 1p33D1 LEU 189 H 0.09 0.21 0.15 -0.55 8.37 8.27 1p33D1 LEU 189 HA 0.09 -0.01 0.32 -0.75 4.35 4.00 1p33D1 LEU 189 HB2 0.07 0.10 0.13 -0.04 1.64 1.89 1p33D1 LEU 189 HB3 0.09 0.00 0.13 -0.04 1.64 1.83 1p33D1 LEU 189 HG 0.07 -0.03 -0.22 -0.04 1.64 1.43 1p33D1 LEU 189 HD13 0.05 -0.04 0.03 -0.04 0.93 0.92 1p33D1 LEU 189 HD23 0.04 0.02 -0.00 -0.04 0.89 0.91 1p33D1 GLY 190 H 0.08 0.14 0.14 -0.55 8.43 8.25 1p33D1 GLY 190 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1p33D1 GLY 190 HA3 0.03 0.17 0.51 -0.51 4.01 4.22 1p33D1 TYR 191 H 0.29 0.65 -0.43 -0.55 8.29 8.24 1p33D1 TYR 191 HA -0.04 0.10 0.71 -0.75 4.56 4.58 1p33D1 TYR 191 HB2 0.12 0.24 0.02 -0.04 3.06 3.40 1p33D1 TYR 191 HB3 0.20 -0.13 0.13 -0.04 2.98 3.14 1p33D1 TYR 191 HD2 -0.31 0.11 -0.23 -0.04 7.15 6.68 1p33D1 TYR 191 HE2 -0.91 0.03 -0.22 -0.04 6.85 5.71 1p33D1 THR 192 H 0.04 0.18 -0.51 -0.55 8.28 7.44 1p33D1 THR 192 HA 0.07 0.07 0.23 -0.75 4.39 4.00 1p33D1 THR 192 HB 0.03 0.10 0.11 -0.04 4.32 4.51 1p33D1 THR 192 HG23 0.05 0.02 -0.10 -0.04 1.22 1.14 1p33D1 MET 193 H 0.01 0.20 -0.06 -0.55 8.47 8.07 1p33D1 MET 193 HA 0.07 0.07 0.37 -0.75 4.52 4.28 1p33D1 MET 193 HB2 -0.07 -0.00 0.06 -0.04 2.15 2.10 1p33D1 MET 193 HB3 -0.02 -0.01 -0.03 -0.04 2.03 1.94 1p33D1 MET 193 HG2 0.16 0.02 0.04 -0.04 2.63 2.81 1p33D1 MET 193 HG3 0.03 0.07 0.09 -0.04 2.56 2.70 1p33D1 MET 193 HE3 0.35 0.01 0.02 -0.04 2.10 2.45 1p33D1 TYR 194 H 0.05 0.12 -0.18 -0.55 8.29 7.73 1p33D1 TYR 194 HA -0.14 0.04 0.39 -0.75 4.56 4.10 1p33D1 TYR 194 HB2 0.05 -0.04 0.13 -0.04 3.06 3.16 1p33D1 TYR 194 HB3 0.16 0.16 0.14 -0.04 2.98 3.40 1p33D1 TYR 194 HD2 0.19 0.05 0.03 -0.04 7.15 7.38 1p33D1 TYR 194 HE2 0.03 0.02 -0.07 -0.04 6.85 6.80 1p33D1 THR 195 H 0.09 0.55 -0.13 -0.55 8.28 8.25 1p33D1 THR 195 HA -0.32 -0.04 0.36 -0.75 4.39 3.64 1p33D1 THR 195 HB 0.02 0.15 0.09 -0.04 4.32 4.54 1p33D1 THR 195 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 1p33D1 MET 196 H -0.09 0.57 -0.09 -0.55 8.47 8.31 1p33D1 MET 196 HA -0.03 0.02 0.44 -0.75 4.52 4.20 1p33D1 MET 196 HB2 0.03 0.08 0.18 -0.04 2.15 2.40 1p33D1 MET 196 HB3 0.28 -0.04 -0.02 -0.04 2.03 2.21 1p33D1 MET 196 HG2 0.08 -0.01 0.00 -0.04 2.63 2.67 1p33D1 MET 196 HG3 0.05 0.06 0.02 -0.04 2.56 2.65 1p33D1 MET 196 HE3 0.19 -0.00 -0.03 -0.04 2.10 2.21 1p33D1 ALA 197 H -0.52 0.75 -0.04 -0.55 8.40 8.04 1p33D1 ALA 197 HA -0.41 -0.02 0.33 -0.75 4.34 3.49 1p33D1 ALA 197 HB3 -0.57 -0.00 0.00 -0.04 1.41 0.80 1p33D1 LYS 198 H -0.38 0.65 -0.10 -0.55 8.42 8.03 1p33D1 LYS 198 HA -0.19 0.11 0.44 -0.75 4.32 3.94 1p33D1 LYS 198 HB2 -0.39 0.11 0.19 -0.04 1.87 1.74 1p33D1 LYS 198 HB3 -0.23 -0.11 0.00 -0.04 1.79 1.41 1p33D1 LYS 198 HG2 -0.92 0.12 0.01 -0.04 1.46 0.62 1p33D1 LYS 198 HG3 -0.71 -0.10 -0.07 -0.04 1.46 0.55 1p33D1 LYS 198 HD2 -0.14 -0.13 0.01 -0.04 1.69 1.39 1p33D1 LYS 198 HD3 -0.16 0.05 0.03 -0.04 1.68 1.55 1p33D1 LYS 198 HE2 0.19 -0.06 -0.03 -0.04 2.99 3.05 1p33D1 LYS 198 HE3 0.09 -0.06 -0.13 -0.04 2.99 2.84 1p33D1 GLU 199 H -0.14 0.68 0.00 -0.55 8.60 8.59 1p33D1 GLU 199 HA -0.06 -0.03 0.48 -0.75 4.29 3.92 1p33D1 GLU 199 HB2 -0.05 0.14 0.16 -0.04 2.09 2.29 1p33D1 GLU 199 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.91 1p33D1 GLU 199 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 1p33D1 GLU 199 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.20 1p33D1 ALA 200 H -0.06 0.51 -0.43 -0.55 8.40 7.86 1p33D1 ALA 200 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 1p33D1 ALA 200 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 1p33D1 LEU 201 H -0.06 0.42 -0.25 -0.55 8.37 7.93 1p33D1 LEU 201 HA -0.02 0.01 0.46 -0.75 4.35 4.05 1p33D1 LEU 201 HB2 -0.06 0.27 0.24 -0.04 1.64 2.04 1p33D1 LEU 201 HB3 -0.07 0.12 0.23 -0.04 1.64 1.88 1p33D1 LEU 201 HG -0.04 -0.15 -0.20 -0.04 1.64 1.21 1p33D1 LEU 201 HD13 -0.03 0.03 0.08 -0.04 0.93 0.97 1p33D1 LEU 201 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1p33D1 GLU 202 H -0.05 0.45 -0.04 -0.55 8.60 8.42 1p33D1 GLU 202 HA -0.03 -0.01 0.35 -0.75 4.29 3.85 1p33D1 GLU 202 HB2 -0.03 0.12 0.17 -0.04 2.09 2.30 1p33D1 GLU 202 HB3 -0.02 0.00 -0.07 -0.04 1.99 1.86 1p33D1 GLU 202 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1p33D1 GLU 202 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.26 1p33D1 GLY 203 H -0.02 0.48 -0.29 -0.55 8.43 8.06 1p33D1 GLY 203 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 1p33D1 GLY 203 HA3 -0.00 0.09 0.28 -0.51 4.01 3.86 1p33D1 LEU 204 H -0.00 0.38 -0.34 -0.55 8.37 7.87 1p33D1 LEU 204 HA 0.03 -0.04 0.35 -0.75 4.35 3.93 1p33D1 LEU 204 HB2 0.03 0.00 0.11 -0.04 1.64 1.74 1p33D1 LEU 204 HB3 -0.01 0.29 0.23 -0.04 1.64 2.11 1p33D1 LEU 204 HG -0.03 -0.01 -0.27 -0.04 1.64 1.30 1p33D1 LEU 204 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 1p33D1 LEU 204 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 1p33D1 THR 205 H -0.02 0.54 -0.18 -0.55 8.28 8.08 1p33D1 THR 205 HA -0.04 -0.01 0.27 -0.75 4.39 3.86 1p33D1 THR 205 HB -0.02 0.15 0.14 -0.04 4.32 4.55 1p33D1 THR 205 HG23 -0.03 -0.03 -0.34 -0.04 1.22 0.77 1p33D1 ARG 206 H -0.02 0.53 -0.02 -0.55 8.46 8.40 1p33D1 ARG 206 HA -0.02 0.00 0.41 -0.75 4.34 3.98 1p33D1 ARG 206 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 1p33D1 ARG 206 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 1p33D1 ARG 206 HG2 -0.02 0.10 0.07 -0.04 1.67 1.79 1p33D1 ARG 206 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 1p33D1 ARG 206 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1p33D1 ARG 206 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1p33D1 SER 207 H -0.00 0.77 -0.09 -0.55 8.46 8.60 1p33D1 SER 207 HA -0.00 -0.03 0.41 -0.75 4.49 4.11 1p33D1 SER 207 HB2 0.01 0.12 0.11 -0.04 3.95 4.15 1p33D1 SER 207 HB3 0.02 0.03 0.05 -0.04 3.93 4.00 1p33D1 ALA 208 H -0.02 0.82 -0.05 -0.55 8.40 8.60 1p33D1 ALA 208 HA -0.03 -0.06 0.41 -0.75 4.34 3.90 1p33D1 ALA 208 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1p33D1 ALA 209 H -0.03 0.69 -0.05 -0.55 8.40 8.47 1p33D1 ALA 209 HA -0.03 0.06 0.38 -0.75 4.34 4.00 1p33D1 ALA 209 HB3 -0.03 0.03 0.17 -0.04 1.41 1.53 1p33D1 LEU 210 H -0.02 0.49 -0.06 -0.55 8.37 8.23 1p33D1 LEU 210 HA -0.02 0.02 0.40 -0.75 4.35 4.00 1p33D1 LEU 210 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 1p33D1 LEU 210 HB3 -0.01 0.05 0.19 -0.04 1.64 1.83 1p33D1 LEU 210 HG -0.01 0.00 -0.21 -0.04 1.64 1.38 1p33D1 LEU 210 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1p33D1 LEU 210 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1p33D1 GLU 211 H -0.01 0.49 -0.03 -0.55 8.60 8.50 1p33D1 GLU 211 HA -0.00 0.01 0.51 -0.75 4.29 4.05 1p33D1 GLU 211 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 1p33D1 GLU 211 HB3 -0.01 0.05 0.16 -0.04 1.99 2.14 1p33D1 GLU 211 HG2 0.00 0.01 -0.10 -0.04 2.34 2.21 1p33D1 GLU 211 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1p33D1 LEU 212 H -0.01 0.75 0.08 -0.55 8.37 8.64 1p33D1 LEU 212 HA -0.00 -0.03 0.47 -0.75 4.35 4.04 1p33D1 LEU 212 HB2 -0.02 0.21 0.01 -0.04 1.64 1.80 1p33D1 LEU 212 HB3 0.01 -0.05 0.09 -0.04 1.64 1.64 1p33D1 LEU 212 HG -0.03 -0.02 0.08 -0.04 1.64 1.64 1p33D1 LEU 212 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1p33D1 LEU 212 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 1p33D1 ALA 213 H -0.01 0.26 -0.79 -0.55 8.40 7.31 1p33D1 ALA 213 HA -0.01 0.08 0.38 -0.75 4.34 4.04 1p33D1 ALA 213 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 1p33D1 SER 214 H 0.00 0.29 -0.15 -0.55 8.46 8.06 1p33D1 SER 214 HA 0.01 0.02 0.40 -0.75 4.49 4.17 1p33D1 SER 214 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1p33D1 SER 214 HB3 0.01 -0.03 0.14 -0.04 3.93 4.00 1p33D1 LEU 215 H 0.01 0.16 -0.21 -0.55 8.37 7.79 1p33D1 LEU 215 HA 0.02 0.05 0.43 -0.75 4.35 4.10 1p33D1 LEU 215 HB2 -0.00 0.07 0.03 -0.04 1.64 1.69 1p33D1 LEU 215 HB3 -0.03 0.03 0.10 -0.04 1.64 1.70 1p33D1 LEU 215 HG -0.00 -0.07 0.04 -0.04 1.64 1.57 1p33D1 LEU 215 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 1p33D1 LEU 215 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 1p33D1 GLN 216 H 0.03 0.38 -0.99 -0.55 8.47 7.34 1p33D1 GLN 216 HA 0.04 0.08 0.30 -0.75 4.36 4.04 1p33D1 GLN 216 HB2 0.10 0.14 -0.14 -0.04 2.15 2.21 1p33D1 GLN 216 HB3 0.08 -0.07 0.21 -0.04 2.02 2.20 1p33D1 GLN 216 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 1p33D1 GLN 216 HG3 0.04 0.14 -0.04 -0.04 2.39 2.49 1p33D1 GLN 216 HE21 0.04 -0.09 0.01 -0.04 6.97 6.89 1p33D1 GLN 216 HE22 0.04 0.05 0.02 -0.04 7.69 7.75 1p33D1 ILE 217 H 0.04 0.39 -0.12 -0.55 8.25 8.01 1p33D1 ILE 217 HA 0.17 0.25 0.84 -0.75 4.18 4.68 1p33D1 ILE 217 HB 0.04 -0.06 -0.03 -0.04 1.89 1.80 1p33D1 ILE 217 HG12 0.05 0.07 -0.17 -0.04 1.49 1.40 1p33D1 ILE 217 HG13 0.03 0.00 -0.41 -0.04 1.21 0.80 1p33D1 ILE 217 HG23 0.13 -0.01 -0.23 -0.04 0.93 0.78 1p33D1 ILE 217 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.82 1p33D1 ARG 218 H 0.06 0.54 0.18 -0.55 8.46 8.69 1p33D1 ARG 218 HA -0.02 0.07 0.76 -0.75 4.34 4.40 1p33D1 ARG 218 HB2 -0.01 0.04 0.20 -0.04 1.90 2.09 1p33D1 ARG 218 HB3 -0.03 0.05 0.14 -0.04 1.80 1.92 1p33D1 ARG 218 HG2 -0.03 -0.08 -0.14 -0.04 1.67 1.37 1p33D1 ARG 218 HG3 0.01 0.02 -0.12 -0.04 1.67 1.54 1p33D1 ARG 218 HD2 -0.04 0.25 0.04 -0.04 3.22 3.43 1p33D1 ARG 218 HD3 -0.02 0.27 -0.02 -0.04 3.22 3.40 1p33D1 VAL 219 H -0.04 0.12 0.23 -0.55 8.24 7.99 1p33D1 VAL 219 HA -0.08 0.33 0.97 -0.75 4.13 4.60 1p33D1 VAL 219 HB -0.05 -0.06 0.18 -0.04 2.12 2.15 1p33D1 VAL 219 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 1p33D1 VAL 219 HG23 -0.07 0.03 -0.41 -0.04 0.95 0.46 1p33D1 ASN 220 H -0.06 0.84 0.45 -0.55 8.53 9.21 1p33D1 ASN 220 HA -0.03 0.05 0.97 -0.75 4.76 5.00 1p33D1 ASN 220 HB2 -0.03 0.05 0.00 -0.04 2.88 2.85 1p33D1 ASN 220 HB3 -0.01 0.07 0.13 -0.04 2.79 2.94 1p33D1 ASN 220 HD21 -0.05 0.62 -0.18 -0.04 7.03 7.38 1p33D1 ASN 220 HD22 -0.05 0.05 -0.11 -0.04 7.74 7.58 1p33D1 GLY 221 H -0.01 0.64 0.42 -0.55 8.43 8.93 1p33D1 GLY 221 HA2 -0.03 0.35 1.13 -0.51 4.01 4.95 1p33D1 GLY 221 HA3 -0.02 -0.06 0.32 -0.51 4.01 3.73 1p33D1 VAL 222 H -0.01 0.48 0.24 -0.55 8.24 8.39 1p33D1 VAL 222 HA 0.01 0.18 0.89 -0.75 4.13 4.45 1p33D1 VAL 222 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 1p33D1 VAL 222 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1p33D1 VAL 222 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 1p33D1 SER 223 H 0.00 0.47 -0.12 -0.55 8.46 8.27 1p33D1 SER 223 HA -0.01 0.23 0.51 -0.75 4.49 4.47 1p33D1 SER 223 HB2 0.00 -0.05 -0.09 -0.04 3.95 3.76 1p33D1 SER 223 HB3 -0.00 -0.06 -0.47 -0.04 3.93 3.35 1p33D1 PRO 224 HA 0.01 0.11 0.40 -0.51 4.44 4.45 1p33D1 PRO 224 HB2 -0.02 0.04 -0.09 -0.04 2.28 2.17 1p33D1 PRO 224 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.92 1p33D1 PRO 224 HG2 -0.02 0.05 0.01 -0.04 2.03 2.04 1p33D1 PRO 224 HG3 -0.00 0.02 -0.09 -0.04 2.03 1.92 1p33D1 PRO 224 HD2 -0.01 0.28 0.17 -0.04 3.68 4.08 1p33D1 PRO 224 HD3 -0.01 0.71 0.15 -0.04 3.65 4.47 1p33D1 GLY 225 H 0.03 0.31 0.03 -0.55 8.43 8.24 1p33D1 GLY 225 HA2 0.10 0.08 0.72 -0.51 4.01 4.40 1p33D1 GLY 225 HA3 0.13 -0.02 0.37 -0.51 4.01 3.98 1p33D1 LEU 226 H 0.00 0.20 0.10 -0.55 8.37 8.13 1p33D1 LEU 226 HA -0.06 0.21 0.89 -0.75 4.35 4.64 1p33D1 LEU 226 HB2 -0.14 0.01 0.20 -0.04 1.64 1.67 1p33D1 LEU 226 HB3 -0.10 0.05 0.05 -0.04 1.64 1.60 1p33D1 LEU 226 HG -0.60 -0.02 -0.10 -0.04 1.64 0.87 1p33D1 LEU 226 HD13 -0.23 0.02 -0.17 -0.04 0.93 0.50 1p33D1 LEU 226 HD23 0.01 0.04 -0.23 -0.04 0.89 0.67 1p33D1 SER 227 H -0.06 0.21 -0.18 -0.55 8.46 7.88 1p33D1 SER 227 HA -0.02 0.02 0.68 -0.75 4.49 4.41 1p33D1 SER 227 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.80 1p33D1 SER 227 HB3 -0.04 0.10 -0.02 -0.04 3.93 3.92 1p33D1 VAL 228 H -0.03 0.01 -0.05 -0.55 8.24 7.62 1p33D1 VAL 228 HA -0.03 0.09 0.40 -0.75 4.13 3.83 1p33D1 VAL 228 HB -0.02 0.11 0.04 -0.04 2.12 2.22 1p33D1 VAL 228 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.95 1p33D1 VAL 228 HG23 -0.02 -0.04 0.08 -0.04 0.95 0.93 1p33D1 LEU 229 H -0.05 0.09 0.22 -0.55 8.37 8.09 1p33D1 LEU 229 HA -0.11 0.05 0.39 -0.75 4.35 3.93 1p33D1 LEU 229 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 1p33D1 LEU 229 HB3 -0.12 0.01 0.09 -0.04 1.64 1.59 1p33D1 LEU 229 HG -0.07 0.08 0.14 -0.04 1.64 1.75 1p33D1 LEU 229 HD13 -0.06 -0.02 0.09 -0.04 0.93 0.89 1p33D1 LEU 229 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.66 1p33D1 PRO 230 HA -0.01 0.02 0.47 -0.51 4.44 4.41 1p33D1 PRO 230 HB2 -0.01 -0.25 0.19 -0.04 2.28 2.17 1p33D1 PRO 230 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1p33D1 PRO 230 HG2 -0.03 0.04 0.13 -0.04 2.03 2.13 1p33D1 PRO 230 HG3 -0.02 0.10 0.14 -0.04 2.03 2.20 1p33D1 PRO 230 HD2 -0.12 0.09 0.19 -0.04 3.68 3.80 1p33D1 PRO 230 HD3 -0.14 0.16 0.23 -0.04 3.65 3.86 1p33D1 ASP 231 H 0.00 0.10 0.20 -0.55 8.40 8.16 1p33D1 ASP 231 HA 0.01 0.13 0.29 -0.75 4.63 4.30 1p33D1 ASP 231 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 1p33D1 ASP 231 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 1p33D1 ASP 232 H 0.01 -0.26 -1.29 -0.55 8.40 6.31 1p33D1 ASP 232 HA 0.02 0.15 0.69 -0.75 4.63 4.73 1p33D1 ASP 232 HB2 0.02 -0.09 0.00 -0.04 2.71 2.60 1p33D1 ASP 232 HB3 0.02 -0.05 0.08 -0.04 2.70 2.71 1p33D1 MET 233 H -0.01 -0.03 0.08 -0.55 8.47 7.97 1p33D1 MET 233 HA 0.01 -0.00 0.30 -0.75 4.52 4.08 1p33D1 MET 233 HB2 -0.01 -0.07 0.05 -0.04 2.15 2.07 1p33D1 MET 233 HB3 -0.04 -0.05 0.14 -0.04 2.03 2.04 1p33D1 MET 233 HG2 -0.08 -0.02 0.10 -0.04 2.63 2.60 1p33D1 MET 233 HG3 -0.04 0.14 -0.01 -0.04 2.56 2.61 1p33D1 MET 233 HE3 -0.41 0.00 -0.02 -0.04 2.10 1.64 1p33D1 PRO 234 HA 0.07 0.19 0.41 -0.51 4.44 4.60 1p33D1 PRO 234 HB2 0.07 -0.22 0.12 -0.04 2.28 2.21 1p33D1 PRO 234 HB3 0.08 0.01 0.24 -0.04 2.02 2.31 1p33D1 PRO 234 HG2 0.05 0.04 0.10 -0.04 2.03 2.18 1p33D1 PRO 234 HG3 0.04 0.13 0.13 -0.04 2.03 2.29 1p33D1 PRO 234 HD2 0.04 0.03 0.17 -0.04 3.68 3.88 1p33D1 PRO 234 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 1p33D1 PHE 235 H 0.21 0.09 0.22 -0.55 8.34 8.31 1p33D1 PHE 235 HA 0.01 0.27 0.83 -0.75 4.62 4.97 1p33D1 PHE 235 HB2 0.01 0.10 0.07 -0.04 3.15 3.29 1p33D1 PHE 235 HB3 0.01 -0.04 0.18 -0.04 3.06 3.16 1p33D1 PHE 235 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 1p33D1 PHE 235 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 1p33D1 PHE 235 HZ 0.01 0.05 -0.02 -0.04 7.32 7.31 1p33D1 SER 236 H 0.19 0.08 0.15 -0.55 8.46 8.34 1p33D1 SER 236 HA -0.06 0.14 0.41 -0.75 4.49 4.23 1p33D1 SER 236 HB2 0.07 -0.03 0.08 -0.04 3.95 4.04 1p33D1 SER 236 HB3 0.05 0.09 0.05 -0.04 3.93 4.08 1p33D1 VAL 237 H 0.03 -0.02 -0.50 -0.55 8.24 7.20 1p33D1 VAL 237 HA 0.08 0.14 0.39 -0.75 4.13 3.99 1p33D1 VAL 237 HB 0.04 0.03 -0.12 -0.04 2.12 2.03 1p33D1 VAL 237 HG13 0.14 0.02 -0.14 -0.04 0.97 0.95 1p33D1 VAL 237 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.96 1p33D1 GLN 238 H -0.03 0.24 -0.35 -0.55 8.47 7.77 1p33D1 GLN 238 HA -0.02 -0.01 0.34 -0.75 4.36 3.92 1p33D1 GLN 238 HB2 -0.15 0.07 0.17 -0.04 2.15 2.20 1p33D1 GLN 238 HB3 -0.09 -0.04 0.03 -0.04 2.02 1.88 1p33D1 GLN 238 HG2 -0.06 -0.14 0.03 -0.04 2.40 2.19 1p33D1 GLN 238 HG3 -0.02 0.30 0.03 -0.04 2.39 2.65 1p33D1 GLN 238 HE21 0.07 -0.07 -0.01 -0.04 6.97 6.92 1p33D1 GLN 238 HE22 0.05 -0.06 0.11 -0.04 7.69 7.75 1p33D1 GLU 239 H -0.31 0.64 -0.31 -0.55 8.60 8.07 1p33D1 GLU 239 HA -0.22 0.03 0.33 -0.75 4.29 3.68 1p33D1 GLU 239 HB2 -0.32 0.00 0.14 -0.04 2.09 1.87 1p33D1 GLU 239 HB3 -0.18 0.02 -0.06 -0.04 1.99 1.73 1p33D1 GLU 239 HG2 -1.46 0.02 -0.01 -0.04 2.34 0.84 1p33D1 GLU 239 HG3 -0.42 -0.04 -0.02 -0.04 2.34 1.81 1p33D1 ASP 240 H -0.06 0.48 -0.14 -0.55 8.40 8.13 1p33D1 ASP 240 HA -0.08 0.01 0.31 -0.75 4.63 4.12 1p33D1 ASP 240 HB2 -0.02 0.06 0.19 -0.04 2.71 2.90 1p33D1 ASP 240 HB3 -0.13 -0.05 0.00 -0.04 2.70 2.48 1p33D1 TYR 241 H 0.14 0.43 -0.40 -0.55 8.29 7.91 1p33D1 TYR 241 HA -0.09 0.06 0.50 -0.75 4.56 4.28 1p33D1 TYR 241 HB2 -0.09 0.05 0.17 -0.04 3.06 3.15 1p33D1 TYR 241 HB3 -0.13 -0.06 -0.01 -0.04 2.98 2.74 1p33D1 TYR 241 HD2 -0.07 0.15 -0.07 -0.04 7.15 7.11 1p33D1 TYR 241 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 1p33D1 ARG 242 H 0.02 0.59 0.16 -0.55 8.46 8.67 1p33D1 ARG 242 HA -0.07 -0.07 0.22 -0.75 4.34 3.66 1p33D1 ARG 242 HB2 -0.03 -0.03 0.14 -0.04 1.90 1.93 1p33D1 ARG 242 HB3 -0.04 -0.17 0.18 -0.04 1.80 1.74 1p33D1 ARG 242 HG2 -0.07 0.39 0.15 -0.04 1.67 2.10 1p33D1 ARG 242 HG3 -0.06 0.13 -0.02 -0.04 1.67 1.68 1p33D1 ARG 242 HD2 -0.05 -0.10 0.00 -0.04 3.22 3.02 1p33D1 ARG 242 HD3 -0.12 -0.06 -0.12 -0.04 3.22 2.88 1p33D1 ARG 243 H -0.06 0.45 -0.67 -0.55 8.46 7.63 1p33D1 ARG 243 HA -0.03 0.14 0.49 -0.75 4.34 4.18 1p33D1 ARG 243 HB2 -0.06 0.08 0.00 -0.04 1.90 1.89 1p33D1 ARG 243 HB3 -0.03 -0.09 0.11 -0.04 1.80 1.75 1p33D1 ARG 243 HG2 -0.03 0.03 -0.00 -0.04 1.67 1.63 1p33D1 ARG 243 HG3 -0.06 0.08 0.00 -0.04 1.67 1.65 1p33D1 ARG 243 HD2 -0.06 -0.08 -0.18 -0.04 3.22 2.86 1p33D1 ARG 243 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1p33D1 LYS 244 H -0.10 0.56 -0.38 -0.55 8.42 7.95 1p33D1 LYS 244 HA -0.01 0.13 0.77 -0.75 4.32 4.46 1p33D1 LYS 244 HB2 -0.16 0.16 0.12 -0.04 1.87 1.94 1p33D1 LYS 244 HB3 0.09 -0.09 0.03 -0.04 1.79 1.78 1p33D1 LYS 244 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1p33D1 LYS 244 HG3 -0.09 0.13 -0.05 -0.04 1.46 1.41 1p33D1 LYS 244 HD2 -0.22 0.00 0.02 -0.04 1.69 1.45 1p33D1 LYS 244 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.56 1p33D1 LYS 244 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1p33D1 LYS 244 HE3 -0.13 0.08 -0.02 -0.04 2.99 2.88 1p33D1 VAL 245 H -0.10 0.25 -0.19 -0.55 8.24 7.64 1p33D1 VAL 245 HA 0.04 0.07 0.53 -0.75 4.13 4.01 1p33D1 VAL 245 HB -0.06 0.02 0.08 -0.04 2.12 2.13 1p33D1 VAL 245 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1p33D1 VAL 245 HG23 -0.26 -0.02 -0.06 -0.04 0.95 0.57 1p33D1 PRO 246 HA -0.01 0.07 0.39 -0.51 4.44 4.38 1p33D1 PRO 246 HB2 -0.02 0.01 0.14 -0.04 2.28 2.37 1p33D1 PRO 246 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.01 1p33D1 PRO 246 HG2 0.03 0.10 0.05 -0.04 2.03 2.16 1p33D1 PRO 246 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1p33D1 PRO 246 HD2 0.08 -0.05 -0.24 -0.04 3.68 3.44 1p33D1 PRO 246 HD3 0.15 0.35 0.31 -0.04 3.65 4.42 1p33D1 LEU 247 H -0.10 0.60 0.06 -0.55 8.37 8.39 1p33D1 LEU 247 HA -0.28 0.10 0.78 -0.75 4.35 4.20 1p33D1 LEU 247 HB2 -0.25 -0.01 0.03 -0.04 1.64 1.37 1p33D1 LEU 247 HB3 -0.32 -0.11 0.24 -0.04 1.64 1.41 1p33D1 LEU 247 HG -2.26 0.04 -0.18 -0.04 1.64 -0.80 1p33D1 LEU 247 HD13 -0.39 0.01 0.01 -0.04 0.93 0.52 1p33D1 LEU 247 HD23 -0.29 -0.03 -0.02 -0.04 0.89 0.51 1p33D1 TYR 248 H -0.10 0.21 0.15 -0.55 8.29 8.01 1p33D1 TYR 248 HA -0.01 -0.01 0.33 -0.75 4.56 4.12 1p33D1 TYR 248 HB2 -0.01 0.20 0.18 -0.04 3.06 3.39 1p33D1 TYR 248 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.96 1p33D1 TYR 248 HD2 -0.01 0.06 -0.05 -0.04 7.15 7.12 1p33D1 TYR 248 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1p33D1 GLN 249 H 0.01 0.19 -0.84 -0.55 8.47 7.28 1p33D1 GLN 249 HA -0.00 0.28 0.31 -0.75 4.36 4.20 1p33D1 GLN 249 HB2 0.03 0.09 0.07 -0.04 2.15 2.29 1p33D1 GLN 249 HB3 0.00 -0.06 0.17 -0.04 2.02 2.08 1p33D1 GLN 249 HG2 0.01 -0.08 -0.06 -0.04 2.40 2.24 1p33D1 GLN 249 HG3 0.00 0.16 -0.08 -0.04 2.39 2.43 1p33D1 GLN 249 HE21 0.00 -0.18 0.05 -0.04 6.97 6.80 1p33D1 GLN 249 HE22 -0.01 0.26 -0.04 -0.04 7.69 7.86 1p33D1 ARG 250 H 0.04 0.25 -0.03 -0.55 8.46 8.17 1p33D1 ARG 250 HA -0.01 -0.04 0.56 -0.75 4.34 4.09 1p33D1 ARG 250 HB2 0.01 -0.11 0.07 -0.04 1.90 1.83 1p33D1 ARG 250 HB3 0.03 0.17 -0.29 -0.04 1.80 1.67 1p33D1 ARG 250 HG2 0.17 -0.05 -0.17 -0.04 1.67 1.58 1p33D1 ARG 250 HG3 0.08 0.20 -0.31 -0.04 1.67 1.61 1p33D1 ARG 250 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.06 1p33D1 ARG 250 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.10 1p33D1 ASN 251 H -0.02 0.02 0.15 -0.55 8.53 8.13 1p33D1 ASN 251 HA -0.04 0.08 0.56 -0.75 4.76 4.60 1p33D1 ASN 251 HB2 -0.04 0.19 -0.12 -0.04 2.88 2.87 1p33D1 ASN 251 HB3 -0.05 -0.12 0.07 -0.04 2.79 2.64 1p33D1 ASN 251 HD21 -0.02 -0.12 -0.09 -0.04 7.03 6.76 1p33D1 ASN 251 HD22 -0.02 0.20 -0.42 -0.04 7.74 7.46 1p33D1 SER 252 H -0.01 0.61 0.49 -0.55 8.46 9.00 1p33D1 SER 252 HA 0.03 0.16 0.60 -0.75 4.49 4.53 1p33D1 SER 252 HB2 0.02 -0.09 0.09 -0.04 3.95 3.93 1p33D1 SER 252 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 1p33D1 SER 253 H 0.01 0.08 0.16 -0.55 8.46 8.17 1p33D1 SER 253 HA -0.01 0.22 0.68 -0.75 4.49 4.64 1p33D1 SER 253 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1p33D1 SER 253 HB3 -0.01 0.19 0.06 -0.04 3.93 4.13 1p33D1 ALA 254 H -0.00 0.24 0.14 -0.55 8.40 8.23 1p33D1 ALA 254 HA -0.00 0.07 0.40 -0.75 4.34 4.05 1p33D1 ALA 254 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1p33D1 GLU 255 H 0.00 0.05 -0.31 -0.55 8.60 7.79 1p33D1 GLU 255 HA 0.01 0.14 0.43 -0.75 4.29 4.12 1p33D1 GLU 255 HB2 0.00 0.01 0.05 -0.04 2.09 2.12 1p33D1 GLU 255 HB3 0.00 -0.01 0.03 -0.04 1.99 1.96 1p33D1 GLU 255 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1p33D1 GLU 255 HG3 0.01 0.05 -0.02 -0.04 2.34 2.33 1p33D1 GLU 256 H 0.01 0.03 -0.08 -0.55 8.60 8.01 1p33D1 GLU 256 HA 0.02 0.11 0.31 -0.75 4.29 3.97 1p33D1 GLU 256 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1p33D1 GLU 256 HB3 0.03 0.07 0.09 -0.04 1.99 2.14 1p33D1 GLU 256 HG2 0.02 0.09 0.05 -0.04 2.34 2.46 1p33D1 GLU 256 HG3 0.01 -0.15 0.12 -0.04 2.34 2.28 1p33D1 VAL 257 H 0.01 0.09 -0.94 -0.55 8.24 6.85 1p33D1 VAL 257 HA 0.02 0.16 0.70 -0.75 4.13 4.25 1p33D1 VAL 257 HB 0.00 0.08 0.08 -0.04 2.12 2.24 1p33D1 VAL 257 HG13 0.00 0.00 -0.18 -0.04 0.97 0.76 1p33D1 VAL 257 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.81 1p33D1 SER 258 H 0.01 0.50 0.17 -0.55 8.46 8.60 1p33D1 SER 258 HA 0.01 0.04 0.39 -0.75 4.49 4.18 1p33D1 SER 258 HB2 0.01 0.04 -0.05 -0.04 3.95 3.91 1p33D1 SER 258 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.84 1p33D1 ASP 259 H 0.02 0.54 -0.27 -0.55 8.40 8.14 1p33D1 ASP 259 HA 0.05 0.06 0.34 -0.75 4.63 4.32 1p33D1 ASP 259 HB2 0.02 0.06 -0.08 -0.04 2.71 2.67 1p33D1 ASP 259 HB3 0.03 0.02 -0.08 -0.04 2.70 2.63 1p33D1 VAL 260 H 0.04 0.32 -0.42 -0.55 8.24 7.64 1p33D1 VAL 260 HA 0.14 0.05 0.34 -0.75 4.13 3.91 1p33D1 VAL 260 HB 0.04 0.13 0.04 -0.04 2.12 2.29 1p33D1 VAL 260 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 1p33D1 VAL 260 HG23 0.03 -0.00 0.03 -0.04 0.95 0.96 1p33D1 VAL 261 H 0.04 0.20 -0.38 -0.55 8.24 7.55 1p33D1 VAL 261 HA 0.01 0.07 0.37 -0.75 4.13 3.83 1p33D1 VAL 261 HB -0.00 0.12 0.13 -0.04 2.12 2.33 1p33D1 VAL 261 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 1p33D1 VAL 261 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 1p33D1 ILE 262 H 0.04 0.55 0.02 -0.55 8.25 8.31 1p33D1 ILE 262 HA -0.00 0.08 0.30 -0.75 4.18 3.81 1p33D1 ILE 262 HB 0.06 -0.03 0.05 -0.04 1.89 1.94 1p33D1 ILE 262 HG12 0.04 -0.03 -0.19 -0.04 1.49 1.27 1p33D1 ILE 262 HG13 0.03 0.09 -0.16 -0.04 1.21 1.12 1p33D1 ILE 262 HG23 0.08 0.01 -0.22 -0.04 0.93 0.76 1p33D1 ILE 262 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 1p33D1 PHE 263 H 0.18 0.52 -0.41 -0.55 8.34 8.08 1p33D1 PHE 263 HA 0.02 0.00 0.39 -0.75 4.62 4.27 1p33D1 PHE 263 HB2 0.01 -0.06 0.01 -0.04 3.15 3.08 1p33D1 PHE 263 HB3 0.01 0.05 0.08 -0.04 3.06 3.16 1p33D1 PHE 263 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 1p33D1 PHE 263 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.22 1p33D1 PHE 263 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 1p33D1 LEU 264 H 0.03 0.44 -0.23 -0.55 8.37 8.06 1p33D1 LEU 264 HA -0.41 0.00 0.35 -0.75 4.35 3.54 1p33D1 LEU 264 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 1p33D1 LEU 264 HB3 -0.07 -0.02 -0.11 -0.04 1.64 1.40 1p33D1 LEU 264 HG 0.11 0.02 0.01 -0.04 1.64 1.73 1p33D1 LEU 264 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.66 1p33D1 LEU 264 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 1p33D1 CYS 265 H -0.08 0.24 -0.51 -0.55 8.50 7.61 1p33D1 CYS 265 HA -0.05 0.12 0.57 -0.75 4.58 4.47 1p33D1 CYS 265 HB2 -0.05 -0.02 0.01 -0.04 2.97 2.87 1p33D1 CYS 265 HB3 -0.02 -0.02 -0.05 -0.04 2.97 2.84 1p33D1 SER 266 H -0.09 0.27 -0.24 -0.55 8.46 7.85 1p33D1 SER 266 HA 0.02 0.09 0.44 -0.75 4.49 4.28 1p33D1 SER 266 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 1p33D1 SER 266 HB3 0.03 0.15 0.14 -0.04 3.93 4.21 1p33D1 PRO 267 HA -0.03 0.19 0.49 -0.51 4.44 4.57 1p33D1 PRO 267 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.28 1p33D1 PRO 267 HB3 -0.01 0.11 0.14 -0.04 2.02 2.21 1p33D1 PRO 267 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 1p33D1 PRO 267 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 1p33D1 PRO 267 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1p33D1 PRO 267 HD3 -0.00 0.22 0.20 -0.04 3.65 4.02 1p33D1 LYS 268 H -0.02 0.14 -0.35 -0.55 8.42 7.63 1p33D1 LYS 268 HA 0.05 0.04 0.39 -0.75 4.32 4.04 1p33D1 LYS 268 HB2 0.15 0.10 -0.03 -0.04 1.87 2.04 1p33D1 LYS 268 HB3 0.27 -0.04 0.11 -0.04 1.79 2.09 1p33D1 LYS 268 HG2 0.06 -0.02 0.02 -0.04 1.46 1.48 1p33D1 LYS 268 HG3 0.13 -0.00 0.01 -0.04 1.46 1.56 1p33D1 LYS 268 HD2 0.10 -0.02 0.02 -0.04 1.69 1.74 1p33D1 LYS 268 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1p33D1 LYS 268 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1p33D1 LYS 268 HE3 0.06 -0.00 -0.01 -0.04 2.99 2.99 1p33D1 ALA 269 H -0.14 0.25 -1.00 -0.55 8.40 6.97 1p33D1 ALA 269 HA -0.06 0.02 0.62 -0.75 4.34 4.17 1p33D1 ALA 269 HB3 -0.65 0.06 -0.05 -0.04 1.41 0.72 1p33D1 LYS 270 H -0.01 0.37 0.00 -0.55 8.42 8.23 1p33D1 LYS 270 HA -0.02 0.24 0.45 -0.75 4.32 4.25 1p33D1 LYS 270 HB2 0.03 0.03 0.13 -0.04 1.87 2.03 1p33D1 LYS 270 HB3 0.00 0.03 0.18 -0.04 1.79 1.97 1p33D1 LYS 270 HG2 0.03 0.17 0.14 -0.04 1.46 1.75 1p33D1 LYS 270 HG3 0.09 -0.07 -0.12 -0.04 1.46 1.32 1p33D1 LYS 270 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1p33D1 LYS 270 HD3 0.02 0.03 0.06 -0.04 1.68 1.74 1p33D1 LYS 270 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 1p33D1 LYS 270 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1p33D1 TYR 271 H 0.13 0.03 -0.38 -0.55 8.29 7.51 1p33D1 TYR 271 HA -0.00 0.23 0.72 -0.75 4.56 4.75 1p33D1 TYR 271 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.98 1p33D1 TYR 271 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.89 1p33D1 TYR 271 HD2 0.01 0.02 -0.00 -0.04 7.15 7.13 1p33D1 TYR 271 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 1p33D1 ILE 272 H 0.00 0.46 -0.41 -0.55 8.25 7.75 1p33D1 ILE 272 HA -0.03 0.11 0.88 -0.75 4.18 4.39 1p33D1 ILE 272 HB -0.04 0.22 0.10 -0.04 1.89 2.14 1p33D1 ILE 272 HG12 0.09 -0.02 -0.13 -0.04 1.49 1.39 1p33D1 ILE 272 HG13 0.07 -0.14 -0.17 -0.04 1.21 0.93 1p33D1 ILE 272 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.70 1p33D1 ILE 272 HD13 0.10 0.00 -0.03 -0.04 0.88 0.91 1p33D1 THR 273 H -0.07 0.31 0.17 -0.55 8.28 8.15 1p33D1 THR 273 HA -0.05 0.07 0.50 -0.75 4.39 4.16 1p33D1 THR 273 HB -0.07 0.20 -0.28 -0.04 4.32 4.13 1p33D1 THR 273 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.91 1p33D1 GLY 274 H -0.04 0.70 0.36 -0.55 8.43 8.90 1p33D1 GLY 274 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1p33D1 GLY 274 HA3 -0.03 0.06 0.49 -0.51 4.01 4.02 1p33D1 THR 275 H -0.02 0.16 -0.05 -0.55 8.28 7.82 1p33D1 THR 275 HA -0.01 0.19 0.94 -0.75 4.39 4.76 1p33D1 THR 275 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 1p33D1 THR 275 HG23 -0.00 0.08 -0.23 -0.04 1.22 1.03 1p33D1 CYS 276 H 0.00 0.22 0.15 -0.55 8.50 8.32 1p33D1 CYS 276 HA 0.00 0.31 1.04 -0.75 4.58 5.19 1p33D1 CYS 276 HB2 -0.01 0.00 0.06 -0.04 2.97 2.98 1p33D1 CYS 276 HB3 -0.01 -0.06 -0.18 -0.04 2.97 2.68 1p33D1 ILE 277 H 0.02 0.67 0.27 -0.55 8.25 8.66 1p33D1 ILE 277 HA 0.02 0.16 0.94 -0.75 4.18 4.55 1p33D1 ILE 277 HB 0.05 0.03 0.17 -0.04 1.89 2.10 1p33D1 ILE 277 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 1p33D1 ILE 277 HG13 0.06 -0.02 -0.23 -0.04 1.21 0.98 1p33D1 ILE 277 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 1p33D1 ILE 277 HD13 0.18 0.02 -0.06 -0.04 0.88 0.97 1p33D1 LYS 278 H 0.01 0.21 0.15 -0.55 8.42 8.23 1p33D1 LYS 278 HA 0.01 0.16 0.57 -0.75 4.32 4.30 1p33D1 LYS 278 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1p33D1 LYS 278 HB3 0.01 -0.18 -0.00 -0.04 1.79 1.57 1p33D1 LYS 278 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1p33D1 LYS 278 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 1p33D1 LYS 278 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1p33D1 LYS 278 HD3 -0.01 -0.12 0.01 -0.04 1.68 1.53 1p33D1 LYS 278 HE2 -0.02 0.05 0.05 -0.04 2.99 3.04 1p33D1 LYS 278 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1p33D1 VAL 279 H 0.02 0.50 0.02 -0.55 8.24 8.23 1p33D1 VAL 279 HA 0.01 0.17 0.71 -0.75 4.13 4.27 1p33D1 VAL 279 HB 0.01 -0.11 0.09 -0.04 2.12 2.07 1p33D1 VAL 279 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1p33D1 VAL 279 HG23 0.02 0.07 -0.27 -0.04 0.95 0.73 1p33D1 ASP 280 H 0.02 0.17 -0.04 -0.55 8.40 8.00 1p33D1 ASP 280 HA 0.05 0.20 1.12 -0.75 4.63 5.25 1p33D1 ASP 280 HB2 0.14 0.02 0.19 -0.04 2.71 3.03 1p33D1 ASP 280 HB3 0.06 0.12 -0.07 -0.04 2.70 2.77 1p33D1 GLY 281 H 0.00 0.16 -0.00 -0.55 8.43 8.04 1p33D1 GLY 281 HA2 -0.07 0.10 0.33 -0.51 4.01 3.86 1p33D1 GLY 281 HA3 -0.04 0.24 0.44 -0.51 4.01 4.15 1p33D1 GLY 282 H 0.01 -0.07 -0.33 -0.55 8.43 7.49 1p33D1 GLY 282 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 1p33D1 GLY 282 HA3 -0.01 0.19 0.51 -0.51 4.01 4.19 1p33D1 TYR 283 H 0.14 0.34 -0.30 -0.55 8.29 7.92 1p33D1 TYR 283 HA -0.02 0.21 0.44 -0.75 4.56 4.43 1p33D1 TYR 283 HB2 -0.01 0.15 0.15 -0.04 3.06 3.32 1p33D1 TYR 283 HB3 -0.01 -0.17 0.12 -0.04 2.98 2.88 1p33D1 TYR 283 HD2 -0.00 -0.00 -0.06 -0.04 7.15 7.05 1p33D1 TYR 283 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1p33D1 SER 284 H -0.01 -0.05 -0.18 -0.55 8.46 7.69 1p33D1 SER 284 HA -0.26 0.18 0.45 -0.75 4.49 4.10 1p33D1 SER 284 HB2 -0.08 0.07 0.17 -0.04 3.95 4.07 1p33D1 SER 284 HB3 -0.07 0.00 0.07 -0.04 3.93 3.90 1p33D1 LEU 285 H -0.05 0.30 -0.64 -0.55 8.37 7.44 1p33D1 LEU 285 HA -0.05 0.14 0.72 -0.75 4.35 4.41 1p33D1 LEU 285 HB2 -0.02 0.13 0.02 -0.04 1.64 1.73 1p33D1 LEU 285 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.66 1p33D1 LEU 285 HG -0.02 -0.18 -0.10 -0.04 1.64 1.30 1p33D1 LEU 285 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1p33D1 LEU 285 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1p33D1 THR 286 H -0.09 0.30 -0.10 -0.55 8.28 7.83 1p33D1 THR 286 HA -0.02 0.05 0.61 -0.75 4.39 4.27 1p33D1 THR 286 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1p33D1 THR 286 HG23 0.07 0.04 0.12 -0.04 1.22 1.41 1p33D1 ARG 287 H -0.02 0.19 0.23 -0.55 8.46 8.30 1p33D1 ARG 287 HA -0.05 0.16 0.85 -0.75 4.34 4.55 1p33D1 ARG 287 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.85 1p33D1 ARG 287 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.68 1p33D1 ARG 287 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1p33D1 ARG 287 HG3 -0.01 0.17 -0.20 -0.04 1.67 1.59 1p33D1 ARG 287 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1p33D1 ARG 287 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1p33D1 ALA 288 H -0.02 0.08 0.04 -0.55 8.40 7.95 1p33D1 ALA 288 HA -0.01 0.16 0.30 -0.75 4.34 4.03 1p33D1 ALA 288 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45