============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 15 1.000 31.541 39.664 23.060 -99.200 -91.000 TYR 29 0.840 25.511 33.639 11.568 -99.200 -91.000 PHE 32 1.000 35.292 43.196 19.575 -99.200 -91.000 TYR 43 0.840 47.213 39.259 7.426 -99.200 -91.000 PHE 46 1.000 39.721 32.945 6.986 -99.200 -91.000 TYR 48 0.840 33.387 34.199 7.584 -99.200 -91.000 TYR 51 0.840 29.217 24.247 12.889 -99.200 -91.000 HIS 56 0.900 21.030 26.453 20.099 -99.200 -91.000 TYR 58 0.840 29.725 30.877 24.982 -99.200 -91.000 TRP 67 1.040 37.125 19.608 26.829 -99.200 -91.000 TRP6 67 1.020 36.858 21.737 27.830 -99.200 -91.000 PHE 76 1.000 34.130 15.168 20.294 -99.200 -91.000 PHE 98 1.000 40.800 29.473 23.854 -99.200 -91.000 TYR 102 0.840 38.234 38.563 19.859 -99.200 -91.000 TYR 105 0.840 34.991 36.398 30.851 -99.200 -91.000 TYR 131 0.840 23.729 33.289 43.611 -99.200 -91.000 TYR 140 0.840 28.348 24.505 36.372 -99.200 -91.000 HIS 142 0.900 37.229 31.747 37.620 -99.200 -91.000 PHE 151 1.000 44.457 25.231 51.119 -99.200 -91.000 TYR 157 0.840 35.316 33.734 43.599 -99.200 -91.000 TRP 161 1.040 30.322 24.046 43.884 -99.200 -91.000 TRP6 161 1.020 29.765 23.730 41.599 -99.200 -91.000 TYR 181 0.840 9.648 39.562 30.919 -99.200 -91.000 TYR 184 0.840 18.413 33.535 37.299 -99.200 -91.000 PHE 186 1.000 22.706 35.151 32.617 -99.200 -91.000 TRP 188 1.040 26.532 35.537 29.780 -99.200 -91.000 TRP6 188 1.020 27.399 33.315 29.740 -99.200 -91.000 TYR 195 0.840 24.275 45.193 22.697 -99.200 -91.000 PHE 205 1.000 17.380 43.328 32.186 -99.200 -91.000 TYR 206 0.840 20.967 46.998 39.963 -99.200 -91.000 TYR 214 0.840 34.945 38.158 25.802 -99.200 -91.000 HIS 220 0.900 47.949 21.095 20.368 -99.200 -91.000 TYR 224 0.840 43.939 28.977 8.921 -99.200 -91.000 PHE 228 1.000 43.131 33.175 12.142 -99.200 -91.000 HIS 246 0.900 32.683 54.725 19.610 -99.200 -91.000 TRP 248 1.040 30.249 45.656 16.894 -99.200 -91.000 TRP6 248 1.020 28.203 45.231 15.813 -99.200 -91.000 TRP 249 1.040 30.188 46.172 24.376 -99.200 -91.000 TRP6 249 1.020 31.521 44.752 23.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v3uA1 GLY 1 HA2 0.02 -0.03 0.14 -0.51 4.01 3.63 2v3uA1 GLY 1 HA3 0.01 -0.06 0.19 -0.51 4.01 3.64 2v3uA1 GLY 2 H 0.03 0.08 0.09 -0.55 8.43 8.08 2v3uA1 GLY 2 HA2 0.05 0.03 0.53 -0.51 4.01 4.11 2v3uA1 GLY 2 HA3 0.06 0.15 0.38 -0.51 4.01 4.09 2v3uA1 VAL 3 H 0.09 0.10 0.18 -0.55 8.24 8.06 2v3uA1 VAL 3 HA 0.06 0.06 0.37 -0.75 4.13 3.86 2v3uA1 VAL 3 HB 0.07 0.03 0.13 -0.04 2.12 2.31 2v3uA1 VAL 3 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 2v3uA1 VAL 3 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 2v3uA1 VAL 4 H 0.05 0.14 0.11 -0.55 8.24 7.99 2v3uA1 VAL 4 HA 0.11 0.20 0.72 -0.75 4.13 4.41 2v3uA1 VAL 4 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 2v3uA1 VAL 4 HG13 0.06 -0.02 -0.31 -0.04 0.97 0.65 2v3uA1 VAL 4 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 2v3uA1 LEU 5 H 0.14 0.76 0.23 -0.55 8.37 8.96 2v3uA1 LEU 5 HA -0.02 0.08 0.65 -0.75 4.35 4.30 2v3uA1 LEU 5 HB2 -0.16 0.05 0.10 -0.04 1.64 1.59 2v3uA1 LEU 5 HB3 -0.26 -0.06 -0.02 -0.04 1.64 1.25 2v3uA1 LEU 5 HG -0.27 0.13 -0.05 -0.04 1.64 1.41 2v3uA1 LEU 5 HD13 -1.41 -0.01 -0.08 -0.04 0.93 -0.61 2v3uA1 LEU 5 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 2v3uA1 ARG 6 H 0.00 0.14 0.20 -0.55 8.46 8.25 2v3uA1 ARG 6 HA 0.10 0.24 0.95 -0.75 4.34 4.88 2v3uA1 ARG 6 HB2 0.04 0.06 0.13 -0.04 1.90 2.08 2v3uA1 ARG 6 HB3 0.08 -0.15 0.24 -0.04 1.80 1.93 2v3uA1 ARG 6 HG2 0.26 -0.04 -0.08 -0.04 1.67 1.78 2v3uA1 ARG 6 HG3 0.14 0.07 0.06 -0.04 1.67 1.90 2v3uA1 ARG 6 HD2 -0.13 -0.05 -0.03 -0.04 3.22 2.98 2v3uA1 ARG 6 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2v3uA1 VAL 7 H 0.12 0.76 0.32 -0.55 8.24 8.89 2v3uA1 VAL 7 HA -0.05 0.27 1.02 -0.75 4.13 4.61 2v3uA1 VAL 7 HB -0.04 -0.03 -0.06 -0.04 2.12 1.94 2v3uA1 VAL 7 HG13 -0.20 -0.02 -0.29 -0.04 0.97 0.42 2v3uA1 VAL 7 HG23 -0.17 0.01 -0.25 -0.04 0.95 0.50 2v3uA1 VAL 8 H -0.12 0.63 0.40 -0.55 8.24 8.60 2v3uA1 VAL 8 HA -0.73 0.31 0.87 -0.75 4.13 3.82 2v3uA1 VAL 8 HB -0.31 0.03 -0.07 -0.04 2.12 1.73 2v3uA1 VAL 8 HG13 -0.11 0.01 -0.03 -0.04 0.97 0.80 2v3uA1 VAL 8 HG23 -0.49 -0.00 -0.06 -0.04 0.95 0.36 2v3uA1 THR 9 H -0.37 0.47 0.43 -0.55 8.28 8.26 2v3uA1 THR 9 HA -0.16 0.16 0.82 -0.75 4.39 4.45 2v3uA1 THR 9 HB -0.23 0.05 -0.24 -0.04 4.32 3.87 2v3uA1 THR 9 HG23 -0.25 0.00 -0.33 -0.04 1.22 0.60 2v3uA1 VAL 10 H -0.14 0.31 0.18 -0.55 8.24 8.04 2v3uA1 VAL 10 HA -0.18 0.12 0.63 -0.75 4.13 3.94 2v3uA1 VAL 10 HB -0.57 -0.12 0.03 -0.04 2.12 1.43 2v3uA1 VAL 10 HG13 -0.31 0.05 -0.09 -0.04 0.97 0.58 2v3uA1 VAL 10 HG23 -0.42 -0.03 -0.34 -0.04 0.95 0.12 2v3uA1 LEU 11 H -0.10 0.15 0.10 -0.55 8.37 7.98 2v3uA1 LEU 11 HA 0.03 0.15 0.49 -0.75 4.35 4.28 2v3uA1 LEU 11 HB2 -0.03 -0.04 0.15 -0.04 1.64 1.68 2v3uA1 LEU 11 HB3 0.03 0.05 0.05 -0.04 1.64 1.72 2v3uA1 LEU 11 HG -0.04 -0.04 0.01 -0.04 1.64 1.53 2v3uA1 LEU 11 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2v3uA1 LEU 11 HD23 0.17 -0.00 -0.21 -0.04 0.89 0.80 2v3uA1 GLU 12 H 0.08 0.85 0.36 -0.55 8.60 9.34 2v3uA1 GLU 12 HA 0.20 0.07 0.67 -0.75 4.29 4.48 2v3uA1 GLU 12 HB2 0.29 0.11 -0.45 -0.04 2.09 2.00 2v3uA1 GLU 12 HB3 0.23 -0.14 0.02 -0.04 1.99 2.06 2v3uA1 GLU 12 HG2 0.31 -0.08 0.00 -0.04 2.34 2.53 2v3uA1 GLU 12 HG3 0.42 0.12 -0.03 -0.04 2.34 2.80 2v3uA1 GLU 13 H 0.23 0.21 0.20 -0.55 8.60 8.70 2v3uA1 GLU 13 HA -0.09 0.09 0.04 -0.75 4.29 3.57 2v3uA1 GLU 13 HB2 0.14 0.04 0.02 -0.04 2.09 2.25 2v3uA1 GLU 13 HB3 -0.15 0.14 0.01 -0.04 1.99 1.94 2v3uA1 GLU 13 HG2 0.08 0.00 -0.05 -0.04 2.34 2.33 2v3uA1 GLU 13 HG3 0.15 -0.10 0.04 -0.04 2.34 2.39 2v3uA1 PRO 14 HA -0.53 0.05 0.30 -0.51 4.44 3.76 2v3uA1 PRO 14 HB2 -0.74 -0.01 0.24 -0.04 2.28 1.73 2v3uA1 PRO 14 HB3 -1.58 0.13 0.13 -0.04 2.02 0.67 2v3uA1 PRO 14 HG2 -2.14 -0.07 -0.04 -0.04 2.03 -0.25 2v3uA1 PRO 14 HG3 -1.69 0.28 0.06 -0.04 2.03 0.64 2v3uA1 PRO 14 HD2 -0.35 -0.04 0.11 -0.04 3.68 3.36 2v3uA1 PRO 14 HD3 -0.28 0.20 0.21 -0.04 3.65 3.74 2v3uA1 PHE 15 H 0.13 0.37 0.06 -0.55 8.34 8.35 2v3uA1 PHE 15 HA -0.18 -0.06 0.55 -0.75 4.62 4.17 2v3uA1 PHE 15 HB2 0.00 0.09 -0.00 -0.04 3.15 3.19 2v3uA1 PHE 15 HB3 -0.01 0.03 -0.27 -0.04 3.06 2.78 2v3uA1 PHE 15 HD2 0.12 0.06 -0.23 -0.04 7.28 7.19 2v3uA1 PHE 15 HE2 -0.14 -0.01 -0.13 -0.04 7.38 7.06 2v3uA1 PHE 15 HZ -0.34 -0.01 -0.07 -0.04 7.32 6.86 2v3uA1 VAL 16 H 0.08 0.60 0.22 -0.55 8.24 8.59 2v3uA1 VAL 16 HA -0.08 0.22 0.68 -0.75 4.13 4.20 2v3uA1 VAL 16 HB 0.02 0.02 0.18 -0.04 2.12 2.30 2v3uA1 VAL 16 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 2v3uA1 VAL 16 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 2v3uA1 MET 17 H -0.04 0.78 0.28 -0.55 8.47 8.95 2v3uA1 MET 17 HA 0.03 0.03 0.80 -0.75 4.52 4.62 2v3uA1 MET 17 HB2 -0.06 0.08 -0.06 -0.04 2.15 2.07 2v3uA1 MET 17 HB3 0.01 0.12 -0.01 -0.04 2.03 2.11 2v3uA1 MET 17 HG2 -0.01 -0.02 -0.17 -0.04 2.63 2.39 2v3uA1 MET 17 HG3 -0.14 -0.16 -0.55 -0.04 2.56 1.67 2v3uA1 MET 17 HE3 -0.14 0.03 -0.12 -0.04 2.10 1.84 2v3uA1 VAL 18 H 0.00 0.11 0.15 -0.55 8.24 7.95 2v3uA1 VAL 18 HA -0.28 0.24 0.87 -0.75 4.13 4.21 2v3uA1 VAL 18 HB -0.24 0.08 -0.10 -0.04 2.12 1.83 2v3uA1 VAL 18 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.62 2v3uA1 VAL 18 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 2v3uA1 SER 19 H -0.16 0.91 0.28 -0.55 8.46 8.94 2v3uA1 SER 19 HA -0.04 0.11 0.33 -0.75 4.49 4.13 2v3uA1 SER 19 HB2 -0.04 -0.06 0.19 -0.04 3.95 4.00 2v3uA1 SER 19 HB3 -0.02 0.11 0.07 -0.04 3.93 4.04 2v3uA1 GLU 20 H -0.04 0.10 -0.09 -0.55 8.60 8.03 2v3uA1 GLU 20 HA -0.06 0.01 0.52 -0.75 4.29 4.01 2v3uA1 GLU 20 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2v3uA1 GLU 20 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.94 2v3uA1 GLU 20 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2v3uA1 GLU 20 HG3 -0.01 0.04 0.10 -0.04 2.34 2.42 2v3uA1 ASN 21 H -0.02 0.13 0.19 -0.55 8.53 8.28 2v3uA1 ASN 21 HA -0.01 0.12 0.43 -0.75 4.76 4.55 2v3uA1 ASN 21 HB2 -0.02 0.07 -0.35 -0.04 2.88 2.53 2v3uA1 ASN 21 HB3 -0.01 0.32 -0.15 -0.04 2.79 2.91 2v3uA1 ASN 21 HD21 -0.00 -0.08 -0.04 -0.04 7.03 6.87 2v3uA1 ASN 21 HD22 -0.01 0.18 -0.14 -0.04 7.74 7.72 2v3uA1 VAL 22 H -0.00 0.26 0.16 -0.55 8.24 8.11 2v3uA1 VAL 22 HA -0.00 0.16 0.84 -0.75 4.13 4.38 2v3uA1 VAL 22 HB -0.00 0.01 -0.11 -0.04 2.12 1.98 2v3uA1 VAL 22 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 2v3uA1 VAL 22 HG23 0.00 0.01 0.05 -0.04 0.95 0.96 2v3uA1 LEU 23 H 0.00 0.17 0.16 -0.55 8.37 8.15 2v3uA1 LEU 23 HA 0.00 0.04 0.34 -0.75 4.35 3.98 2v3uA1 LEU 23 HB2 0.00 0.10 -0.27 -0.04 1.64 1.44 2v3uA1 LEU 23 HB3 0.00 0.04 0.14 -0.04 1.64 1.79 2v3uA1 LEU 23 HG 0.00 -0.10 -0.03 -0.04 1.64 1.47 2v3uA1 LEU 23 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2v3uA1 LEU 23 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2v3uA1 GLY 24 H 0.00 0.05 -0.34 -0.55 8.43 7.59 2v3uA1 GLY 24 HA2 0.00 -0.02 0.19 -0.51 4.01 3.68 2v3uA1 GLY 24 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2v3uA1 LYS 25 H -0.00 0.36 -0.47 -0.55 8.42 7.76 2v3uA1 LYS 25 HA 0.00 0.12 0.62 -0.75 4.32 4.30 2v3uA1 LYS 25 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 2v3uA1 LYS 25 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 2v3uA1 LYS 25 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2v3uA1 LYS 25 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 2v3uA1 LYS 25 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2v3uA1 LYS 25 HD3 0.00 0.21 0.01 -0.04 1.68 1.86 2v3uA1 LYS 25 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 2v3uA1 LYS 25 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 2v3uA1 PRO 26 HA 0.00 -0.04 0.09 -0.51 4.44 3.98 2v3uA1 PRO 26 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2v3uA1 PRO 26 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2v3uA1 PRO 26 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 2v3uA1 PRO 26 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2v3uA1 PRO 26 HD2 -0.00 0.07 0.13 -0.04 3.68 3.84 2v3uA1 PRO 26 HD3 0.00 0.13 0.28 -0.04 3.65 4.01 2v3uA1 LYS 27 H -0.01 0.05 0.12 -0.55 8.42 8.02 2v3uA1 LYS 27 HA -0.07 0.28 0.71 -0.75 4.32 4.48 2v3uA1 LYS 27 HB2 -0.05 -0.07 0.15 -0.04 1.87 1.86 2v3uA1 LYS 27 HB3 -0.03 -0.04 0.15 -0.04 1.79 1.83 2v3uA1 LYS 27 HG2 -0.31 -0.03 -0.33 -0.04 1.46 0.75 2v3uA1 LYS 27 HG3 -0.25 0.11 -0.15 -0.04 1.46 1.13 2v3uA1 LYS 27 HD2 -0.15 -0.07 -0.10 -0.04 1.69 1.34 2v3uA1 LYS 27 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.54 2v3uA1 LYS 27 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 2v3uA1 LYS 27 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.98 2v3uA1 LYS 28 H -0.13 0.43 0.29 -0.55 8.42 8.45 2v3uA1 LYS 28 HA 0.01 0.16 0.85 -0.75 4.32 4.59 2v3uA1 LYS 28 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.78 2v3uA1 LYS 28 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2v3uA1 LYS 28 HG2 -0.01 0.01 -0.72 -0.04 1.46 0.70 2v3uA1 LYS 28 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.42 2v3uA1 LYS 28 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2v3uA1 LYS 28 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2v3uA1 LYS 28 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 2v3uA1 LYS 28 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 2v3uA1 TYR 29 H 0.20 0.22 0.18 -0.55 8.29 8.35 2v3uA1 TYR 29 HA 0.01 0.26 1.05 -0.75 4.56 5.13 2v3uA1 TYR 29 HB2 0.05 -0.01 0.02 -0.04 3.06 3.08 2v3uA1 TYR 29 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.86 2v3uA1 TYR 29 HD2 0.03 0.00 -0.21 -0.04 7.15 6.93 2v3uA1 TYR 29 HE2 0.02 0.01 -0.18 -0.04 6.85 6.66 2v3uA1 GLN 30 H 0.06 0.71 0.33 -0.55 8.47 9.03 2v3uA1 GLN 30 HA 0.05 0.15 0.64 -0.75 4.36 4.44 2v3uA1 GLN 30 HB2 0.26 -0.03 0.06 -0.04 2.15 2.41 2v3uA1 GLN 30 HB3 0.13 0.10 -0.21 -0.04 2.02 2.00 2v3uA1 GLN 30 HG2 0.06 0.00 -0.25 -0.04 2.40 2.17 2v3uA1 GLN 30 HG3 0.02 -0.06 -0.33 -0.04 2.39 1.98 2v3uA1 GLN 30 HE21 0.14 0.04 -0.09 -0.04 6.97 7.01 2v3uA1 GLN 30 HE22 0.11 -0.04 -0.17 -0.04 7.69 7.55 2v3uA1 GLY 31 H -0.28 0.23 0.14 -0.55 8.43 7.97 2v3uA1 GLY 31 HA2 -2.79 0.15 0.29 -0.51 4.01 1.14 2v3uA1 GLY 31 HA3 -0.84 0.14 0.58 -0.51 4.01 3.38 2v3uA1 PHE 32 H -1.18 0.60 0.40 -0.55 8.34 7.61 2v3uA1 PHE 32 HA -0.42 0.10 0.35 -0.75 4.62 3.90 2v3uA1 PHE 32 HB2 -0.55 0.11 0.09 -0.04 3.15 2.76 2v3uA1 PHE 32 HB3 -0.52 -0.08 0.10 -0.04 3.06 2.52 2v3uA1 PHE 32 HD2 0.26 0.00 -0.14 -0.04 7.28 7.36 2v3uA1 PHE 32 HE2 0.29 -0.01 -0.10 -0.04 7.38 7.52 2v3uA1 PHE 32 HZ 0.32 0.18 -0.04 -0.04 7.32 7.75 2v3uA1 SER 33 H -0.14 0.35 0.04 -0.55 8.46 8.17 2v3uA1 SER 33 HA -0.39 0.07 0.41 -0.75 4.49 3.83 2v3uA1 SER 33 HB2 0.01 0.09 -0.12 -0.04 3.95 3.88 2v3uA1 SER 33 HB3 -0.04 -0.05 -0.08 -0.04 3.93 3.72 2v3uA1 ILE 34 H -0.22 0.26 -0.37 -0.55 8.25 7.37 2v3uA1 ILE 34 HA -0.15 0.04 0.33 -0.75 4.18 3.65 2v3uA1 ILE 34 HB -0.10 0.05 -0.07 -0.04 1.89 1.73 2v3uA1 ILE 34 HG12 -0.12 0.06 -0.15 -0.04 1.49 1.24 2v3uA1 ILE 34 HG13 0.02 -0.02 -0.35 -0.04 1.21 0.82 2v3uA1 ILE 34 HG23 0.07 0.06 -0.17 -0.04 0.93 0.86 2v3uA1 ILE 34 HD13 -0.10 -0.00 -0.18 -0.04 0.88 0.55 2v3uA1 ASP 35 H -0.12 0.55 -0.14 -0.55 8.40 8.14 2v3uA1 ASP 35 HA 0.02 0.04 0.40 -0.75 4.63 4.34 2v3uA1 ASP 35 HB2 0.11 0.12 0.15 -0.04 2.71 3.05 2v3uA1 ASP 35 HB3 0.12 -0.02 0.02 -0.04 2.70 2.78 2v3uA1 VAL 36 H -0.34 0.40 -0.23 -0.55 8.24 7.53 2v3uA1 VAL 36 HA -0.25 0.04 0.39 -0.75 4.13 3.56 2v3uA1 VAL 36 HB -0.68 0.05 0.14 -0.04 2.12 1.59 2v3uA1 VAL 36 HG13 -0.62 -0.02 -0.15 -0.04 0.97 0.15 2v3uA1 VAL 36 HG23 -0.71 0.05 0.02 -0.04 0.95 0.27 2v3uA1 LEU 37 H -0.30 0.69 -0.06 -0.55 8.37 8.15 2v3uA1 LEU 37 HA -0.30 -0.03 0.39 -0.75 4.35 3.66 2v3uA1 LEU 37 HB2 -0.29 -0.02 0.03 -0.04 1.64 1.31 2v3uA1 LEU 37 HB3 -0.26 0.10 0.12 -0.04 1.64 1.56 2v3uA1 LEU 37 HG -0.62 0.03 -0.30 -0.04 1.64 0.71 2v3uA1 LEU 37 HD13 -0.25 -0.02 -0.08 -0.04 0.93 0.54 2v3uA1 LEU 37 HD23 -0.71 -0.01 -0.15 -0.04 0.89 -0.03 2v3uA1 ASP 38 H -0.11 0.74 -0.23 -0.55 8.40 8.26 2v3uA1 ASP 38 HA 0.02 0.00 0.48 -0.75 4.63 4.37 2v3uA1 ASP 38 HB2 -0.00 0.11 0.15 -0.04 2.71 2.93 2v3uA1 ASP 38 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.59 2v3uA1 ALA 39 H -0.10 0.61 -0.09 -0.55 8.40 8.27 2v3uA1 ALA 39 HA -0.05 0.02 0.46 -0.75 4.34 4.02 2v3uA1 ALA 39 HB3 -0.09 0.02 0.12 -0.04 1.41 1.43 2v3uA1 LEU 40 H -0.19 0.43 -0.29 -0.55 8.37 7.77 2v3uA1 LEU 40 HA -0.04 0.02 0.37 -0.75 4.35 3.95 2v3uA1 LEU 40 HB2 -0.32 0.15 0.15 -0.04 1.64 1.57 2v3uA1 LEU 40 HB3 -0.51 -0.07 -0.01 -0.04 1.64 1.01 2v3uA1 LEU 40 HG -0.31 0.18 0.01 -0.04 1.64 1.48 2v3uA1 LEU 40 HD13 -0.82 -0.03 -0.07 -0.04 0.93 -0.04 2v3uA1 LEU 40 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 2v3uA1 SER 41 H -0.24 0.69 0.03 -0.55 8.46 8.38 2v3uA1 SER 41 HA -1.73 -0.06 0.49 -0.75 4.49 2.43 2v3uA1 SER 41 HB2 -0.19 -0.05 0.05 -0.04 3.95 3.72 2v3uA1 SER 41 HB3 -0.12 0.05 0.19 -0.04 3.93 4.01 2v3uA1 ASN 42 H -0.12 0.65 -0.14 -0.55 8.53 8.38 2v3uA1 ASN 42 HA -0.07 0.03 0.40 -0.75 4.76 4.37 2v3uA1 ASN 42 HB2 -0.02 0.11 0.13 -0.04 2.88 3.05 2v3uA1 ASN 42 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.75 2v3uA1 ASN 42 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.82 2v3uA1 ASN 42 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.57 2v3uA1 TYR 43 H 0.05 0.22 -0.44 -0.55 8.29 7.57 2v3uA1 TYR 43 HA -0.01 0.05 0.46 -0.75 4.56 4.30 2v3uA1 TYR 43 HB2 -0.02 0.05 0.11 -0.04 3.06 3.16 2v3uA1 TYR 43 HB3 -0.01 0.08 0.19 -0.04 2.98 3.19 2v3uA1 TYR 43 HD2 0.07 0.00 -0.01 -0.04 7.15 7.17 2v3uA1 TYR 43 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.85 2v3uA1 LEU 44 H -0.01 0.54 0.06 -0.55 8.37 8.42 2v3uA1 LEU 44 HA -0.09 0.12 0.70 -0.75 4.35 4.32 2v3uA1 LEU 44 HB2 0.41 0.08 0.13 -0.04 1.64 2.22 2v3uA1 LEU 44 HB3 0.49 -0.05 0.05 -0.04 1.64 2.09 2v3uA1 LEU 44 HG 0.06 0.05 -0.03 -0.04 1.64 1.68 2v3uA1 LEU 44 HD13 0.69 -0.02 -0.04 -0.04 0.93 1.51 2v3uA1 LEU 44 HD23 0.47 -0.02 0.01 -0.04 0.89 1.31 2v3uA1 GLY 45 H -0.10 0.37 -0.30 -0.55 8.43 7.85 2v3uA1 GLY 45 HA2 -0.05 0.05 0.27 -0.51 4.01 3.77 2v3uA1 GLY 45 HA3 0.01 0.04 0.58 -0.51 4.01 4.13 2v3uA1 PHE 46 H -0.23 0.06 -0.07 -0.55 8.34 7.55 2v3uA1 PHE 46 HA 0.06 0.14 0.90 -0.75 4.62 4.97 2v3uA1 PHE 46 HB2 0.08 0.17 0.11 -0.04 3.15 3.47 2v3uA1 PHE 46 HB3 0.11 -0.05 -0.01 -0.04 3.06 3.07 2v3uA1 PHE 46 HD2 0.16 0.13 -0.27 -0.04 7.28 7.26 2v3uA1 PHE 46 HE2 0.10 -0.03 -0.16 -0.04 7.38 7.24 2v3uA1 PHE 46 HZ -0.18 -0.04 -0.15 -0.04 7.32 6.90 2v3uA1 ASN 47 H 0.19 0.43 0.12 -0.55 8.53 8.72 2v3uA1 ASN 47 HA 0.02 0.13 0.73 -0.75 4.76 4.89 2v3uA1 ASN 47 HB2 0.06 0.06 -0.04 -0.04 2.88 2.92 2v3uA1 ASN 47 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.78 2v3uA1 ASN 47 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.94 2v3uA1 ASN 47 HD22 0.03 0.20 -0.07 -0.04 7.74 7.86 2v3uA1 TYR 48 H -0.23 0.30 0.19 -0.55 8.29 8.00 2v3uA1 TYR 48 HA 0.09 0.18 0.66 -0.75 4.56 4.74 2v3uA1 TYR 48 HB2 0.07 0.02 -0.00 -0.04 3.06 3.11 2v3uA1 TYR 48 HB3 0.29 0.06 -0.28 -0.04 2.98 3.01 2v3uA1 TYR 48 HD2 0.10 0.02 -0.38 -0.04 7.15 6.85 2v3uA1 TYR 48 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.65 2v3uA1 GLU 49 H 0.20 0.60 0.29 -0.55 8.60 9.15 2v3uA1 GLU 49 HA 0.12 0.13 0.78 -0.75 4.29 4.56 2v3uA1 GLU 49 HB2 0.08 0.04 0.05 -0.04 2.09 2.23 2v3uA1 GLU 49 HB3 0.06 0.02 -0.08 -0.04 1.99 1.94 2v3uA1 GLU 49 HG2 0.10 0.02 0.11 -0.04 2.34 2.52 2v3uA1 GLU 49 HG3 0.11 -0.01 -0.21 -0.04 2.34 2.19 2v3uA1 ILE 50 H 0.15 0.18 0.13 -0.55 8.25 8.17 2v3uA1 ILE 50 HA 0.03 0.30 0.80 -0.75 4.18 4.56 2v3uA1 ILE 50 HB -0.25 -0.01 0.03 -0.04 1.89 1.62 2v3uA1 ILE 50 HG12 -0.19 0.04 -0.16 -0.04 1.49 1.14 2v3uA1 ILE 50 HG13 0.19 -0.05 -0.24 -0.04 1.21 1.07 2v3uA1 ILE 50 HG23 -0.64 -0.02 -0.29 -0.04 0.93 -0.06 2v3uA1 ILE 50 HD13 -0.17 -0.01 -0.13 -0.04 0.88 0.54 2v3uA1 TYR 51 H 0.00 0.69 0.39 -0.55 8.29 8.82 2v3uA1 TYR 51 HA 0.04 0.09 0.48 -0.75 4.56 4.42 2v3uA1 TYR 51 HB2 0.04 0.00 0.09 -0.04 3.06 3.15 2v3uA1 TYR 51 HB3 0.03 0.06 -0.09 -0.04 2.98 2.94 2v3uA1 TYR 51 HD2 0.02 0.09 -0.15 -0.04 7.15 7.07 2v3uA1 TYR 51 HE2 0.01 -0.03 -0.21 -0.04 6.85 6.59 2v3uA1 VAL 52 H 0.12 0.18 0.09 -0.55 8.24 8.08 2v3uA1 VAL 52 HA -0.17 0.11 0.66 -0.75 4.13 3.97 2v3uA1 VAL 52 HB 0.06 0.04 0.06 -0.04 2.12 2.25 2v3uA1 VAL 52 HG13 -0.15 0.04 -0.03 -0.04 0.97 0.79 2v3uA1 VAL 52 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 2v3uA1 ALA 53 H -0.17 0.65 0.33 -0.55 8.40 8.66 2v3uA1 ALA 53 HA -0.05 0.12 0.33 -0.75 4.34 3.98 2v3uA1 ALA 53 HB3 -0.03 -0.05 0.02 -0.04 1.41 1.31 2v3uA1 PRO 54 HA 0.14 0.16 0.39 -0.51 4.44 4.63 2v3uA1 PRO 54 HB2 0.06 0.02 -0.01 -0.04 2.28 2.31 2v3uA1 PRO 54 HB3 0.09 0.08 0.12 -0.04 2.02 2.28 2v3uA1 PRO 54 HG2 0.11 -0.03 0.07 -0.04 2.03 2.14 2v3uA1 PRO 54 HG3 0.14 0.11 0.07 -0.04 2.03 2.31 2v3uA1 PRO 54 HD2 0.16 0.01 0.15 -0.04 3.68 3.96 2v3uA1 PRO 54 HD3 0.34 0.23 0.15 -0.04 3.65 4.33 2v3uA1 ASP 55 H 0.08 0.02 -0.22 -0.55 8.40 7.73 2v3uA1 ASP 55 HA -0.05 0.24 0.66 -0.75 4.63 4.73 2v3uA1 ASP 55 HB2 0.03 0.06 0.15 -0.04 2.71 2.90 2v3uA1 ASP 55 HB3 0.03 0.07 0.06 -0.04 2.70 2.81 2v3uA1 HIS 56 H 0.23 0.56 -0.47 -0.55 8.41 8.18 2v3uA1 HIS 56 HA -0.03 0.03 0.29 -0.75 4.63 4.17 2v3uA1 HIS 56 HB2 0.01 0.18 -0.18 -0.04 3.26 3.24 2v3uA1 HIS 56 HB3 0.00 -0.11 0.21 -0.04 3.20 3.26 2v3uA1 HIS 56 HD2 0.02 0.34 -0.04 -0.04 6.97 7.23 2v3uA1 HIS 56 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2v3uA1 LYS 57 H 0.07 -0.06 -0.36 -0.55 8.42 7.52 2v3uA1 LYS 57 HA 0.11 0.30 0.96 -0.75 4.32 4.93 2v3uA1 LYS 57 HB2 0.10 -0.21 -0.04 -0.04 1.87 1.69 2v3uA1 LYS 57 HB3 0.15 0.02 0.06 -0.04 1.79 1.98 2v3uA1 LYS 57 HG2 0.09 0.16 -0.02 -0.04 1.46 1.65 2v3uA1 LYS 57 HG3 0.08 0.34 -0.18 -0.04 1.46 1.66 2v3uA1 LYS 57 HD2 0.06 -0.14 -0.02 -0.04 1.69 1.55 2v3uA1 LYS 57 HD3 0.06 -0.07 -0.05 -0.04 1.68 1.58 2v3uA1 LYS 57 HE2 0.03 0.15 0.02 -0.04 2.99 3.14 2v3uA1 LYS 57 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 2v3uA1 TYR 58 H 0.38 0.28 0.23 -0.55 8.29 8.63 2v3uA1 TYR 58 HA 0.12 0.02 0.64 -0.75 4.56 4.58 2v3uA1 TYR 58 HB2 0.21 0.07 0.33 -0.04 3.06 3.63 2v3uA1 TYR 58 HB3 0.15 0.02 0.10 -0.04 2.98 3.20 2v3uA1 TYR 58 HD2 0.21 0.04 0.06 -0.04 7.15 7.41 2v3uA1 TYR 58 HE2 0.30 -0.09 -0.10 -0.04 6.85 6.91 2v3uA1 GLY 59 H 0.30 0.56 0.14 -0.55 8.43 8.88 2v3uA1 GLY 59 HA2 0.22 -0.10 0.05 -0.51 4.01 3.68 2v3uA1 GLY 59 HA3 0.34 0.21 0.73 -0.51 4.01 4.79 2v3uA1 SER 60 H 0.09 0.20 0.14 -0.55 8.46 8.35 2v3uA1 SER 60 HA -0.04 0.17 0.57 -0.75 4.49 4.43 2v3uA1 SER 60 HB2 -0.04 0.10 -0.00 -0.04 3.95 3.97 2v3uA1 SER 60 HB3 0.08 -0.14 -0.49 -0.04 3.93 3.35 2v3uA1 PRO 61 HA -1.30 0.22 0.56 -0.51 4.44 3.40 2v3uA1 PRO 61 HB2 -0.39 0.12 -0.02 -0.04 2.28 1.95 2v3uA1 PRO 61 HB3 -0.90 0.07 0.01 -0.04 2.02 1.16 2v3uA1 PRO 61 HG2 -0.24 0.05 0.06 -0.04 2.03 1.86 2v3uA1 PRO 61 HG3 -0.23 0.03 0.02 -0.04 2.03 1.80 2v3uA1 PRO 61 HD2 -0.26 0.04 0.13 -0.04 3.68 3.56 2v3uA1 PRO 61 HD3 -0.62 0.07 0.08 -0.04 3.65 3.14 2v3uA1 GLN 62 H -0.34 0.69 0.23 -0.55 8.47 8.51 2v3uA1 GLN 62 HA -0.11 0.11 0.57 -0.75 4.36 4.17 2v3uA1 GLN 62 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.07 2v3uA1 GLN 62 HB3 -0.04 -0.07 0.11 -0.04 2.02 1.97 2v3uA1 GLN 62 HG2 -0.10 0.14 -0.03 -0.04 2.40 2.37 2v3uA1 GLN 62 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.24 2v3uA1 GLN 62 HE21 -0.08 -0.07 -0.15 -0.04 6.97 6.63 2v3uA1 GLN 62 HE22 -0.15 0.23 -0.43 -0.04 7.69 7.30 2v3uA1 GLU 63 H -0.03 0.14 0.13 -0.55 8.60 8.30 2v3uA1 GLU 63 HA -0.01 0.12 0.39 -0.75 4.29 4.03 2v3uA1 GLU 63 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 2v3uA1 GLU 63 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 2v3uA1 GLU 63 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2v3uA1 GLU 63 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 2v3uA1 ASP 64 H -0.02 -0.02 -0.29 -0.55 8.40 7.53 2v3uA1 ASP 64 HA 0.00 0.25 0.76 -0.75 4.63 4.89 2v3uA1 ASP 64 HB2 0.02 0.07 0.14 -0.04 2.71 2.89 2v3uA1 ASP 64 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 2v3uA1 GLY 65 H -0.06 0.71 -0.30 -0.55 8.43 8.23 2v3uA1 GLY 65 HA2 -0.09 0.04 0.28 -0.51 4.01 3.73 2v3uA1 GLY 65 HA3 -0.00 0.12 0.50 -0.51 4.01 4.11 2v3uA1 THR 66 H 0.00 -0.05 -0.34 -0.55 8.28 7.34 2v3uA1 THR 66 HA 0.13 0.22 0.66 -0.75 4.39 4.65 2v3uA1 THR 66 HB 0.32 0.05 0.10 -0.04 4.32 4.75 2v3uA1 THR 66 HG23 0.13 0.03 -0.07 -0.04 1.22 1.28 2v3uA1 TRP 67 H 0.24 0.22 0.15 -0.55 7.97 8.03 2v3uA1 TRP 67 HA 0.03 0.22 0.86 -0.75 4.62 4.98 2v3uA1 TRP 67 HB2 -0.17 0.04 0.04 -0.04 3.23 3.10 2v3uA1 TRP 67 HB3 -0.04 -0.03 -0.13 -0.04 3.23 2.98 2v3uA1 TRP 67 HD1 -0.07 0.07 -0.12 -0.04 7.22 7.06 2v3uA1 TRP 67 HE1 -0.02 0.08 -0.09 -0.04 10.20 10.12 2v3uA1 TRP 67 HE3 0.03 -0.05 -0.32 -0.04 7.59 7.21 2v3uA1 TRP 67 HZ2 0.01 0.10 -0.22 -0.04 7.44 7.29 2v3uA1 TRP 67 HZ3 0.06 0.11 -0.35 -0.04 7.13 6.91 2v3uA1 TRP 67 HH2 0.04 -0.13 -0.26 -0.04 7.19 6.79 2v3uA1 ASN 68 H 0.17 0.16 0.15 -0.55 8.53 8.46 2v3uA1 ASN 68 HA 0.24 0.30 0.86 -0.75 4.76 5.41 2v3uA1 ASN 68 HB2 0.12 -0.09 0.17 -0.04 2.88 3.04 2v3uA1 ASN 68 HB3 0.11 0.09 -0.00 -0.04 2.79 2.94 2v3uA1 ASN 68 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2v3uA1 ASN 68 HD22 0.04 0.07 -0.01 -0.04 7.74 7.80 2v3uA1 GLY 69 H 0.14 0.14 0.06 -0.55 8.43 8.22 2v3uA1 GLY 69 HA2 0.10 -0.03 0.21 -0.51 4.01 3.78 2v3uA1 GLY 69 HA3 0.15 0.02 -0.23 -0.51 4.01 3.44 2v3uA1 LEU 70 H 0.03 0.71 0.21 -0.55 8.37 8.78 2v3uA1 LEU 70 HA -0.03 -0.00 0.42 -0.75 4.35 3.99 2v3uA1 LEU 70 HB2 -0.11 0.02 0.07 -0.04 1.64 1.58 2v3uA1 LEU 70 HB3 0.03 0.11 0.20 -0.04 1.64 1.95 2v3uA1 LEU 70 HG -0.10 0.00 -0.18 -0.04 1.64 1.33 2v3uA1 LEU 70 HD13 -0.07 -0.03 -0.25 -0.04 0.93 0.53 2v3uA1 LEU 70 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.48 2v3uA1 VAL 71 H 0.12 0.59 0.02 -0.55 8.24 8.42 2v3uA1 VAL 71 HA -0.10 0.02 0.19 -0.75 4.13 3.48 2v3uA1 VAL 71 HB 0.22 0.03 0.04 -0.04 2.12 2.36 2v3uA1 VAL 71 HG13 -0.74 0.00 -0.18 -0.04 0.97 0.01 2v3uA1 VAL 71 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2v3uA1 GLY 72 H 0.16 0.43 -0.50 -0.55 8.43 7.97 2v3uA1 GLY 72 HA2 -0.08 0.00 0.25 -0.51 4.01 3.67 2v3uA1 GLY 72 HA3 0.18 0.08 -0.13 -0.51 4.01 3.63 2v3uA1 GLU 73 H 0.10 0.45 -0.32 -0.55 8.60 8.27 2v3uA1 GLU 73 HA 0.21 0.04 0.33 -0.75 4.29 4.11 2v3uA1 GLU 73 HB2 0.04 0.19 0.06 -0.04 2.09 2.34 2v3uA1 GLU 73 HB3 0.17 -0.03 -0.13 -0.04 1.99 1.96 2v3uA1 GLU 73 HG2 0.12 0.10 -0.08 -0.04 2.34 2.44 2v3uA1 GLU 73 HG3 0.07 -0.07 -0.05 -0.04 2.34 2.25 2v3uA1 LEU 74 H -0.03 0.38 -0.34 -0.55 8.37 7.83 2v3uA1 LEU 74 HA -0.02 0.08 0.49 -0.75 4.35 4.14 2v3uA1 LEU 74 HB2 -0.15 0.18 0.02 -0.04 1.64 1.65 2v3uA1 LEU 74 HB3 -0.13 -0.02 -0.22 -0.04 1.64 1.22 2v3uA1 LEU 74 HG -0.07 0.01 -0.21 -0.04 1.64 1.33 2v3uA1 LEU 74 HD13 -0.16 -0.03 -0.32 -0.04 0.93 0.38 2v3uA1 LEU 74 HD23 -0.06 -0.02 -0.47 -0.04 0.89 0.30 2v3uA1 VAL 75 H -0.18 0.37 -0.07 -0.55 8.24 7.81 2v3uA1 VAL 75 HA -0.19 0.10 0.50 -0.75 4.13 3.79 2v3uA1 VAL 75 HB -0.53 -0.00 0.16 -0.04 2.12 1.70 2v3uA1 VAL 75 HG13 -0.32 -0.00 0.01 -0.04 0.97 0.62 2v3uA1 VAL 75 HG23 -0.39 0.09 -0.06 -0.04 0.95 0.54 2v3uA1 PHE 76 H -0.12 0.69 -0.15 -0.55 8.34 8.22 2v3uA1 PHE 76 HA 0.02 0.11 0.55 -0.75 4.62 4.55 2v3uA1 PHE 76 HB2 0.05 0.01 0.07 -0.04 3.15 3.23 2v3uA1 PHE 76 HB3 0.03 -0.04 0.15 -0.04 3.06 3.17 2v3uA1 PHE 76 HD2 0.05 -0.00 -0.08 -0.04 7.28 7.21 2v3uA1 PHE 76 HE2 0.08 0.05 0.03 -0.04 7.38 7.50 2v3uA1 PHE 76 HZ 0.08 -0.08 0.03 -0.04 7.32 7.31 2v3uA1 LYS 77 H 0.04 0.35 -0.75 -0.55 8.42 7.51 2v3uA1 LYS 77 HA 0.03 0.10 0.34 -0.75 4.32 4.04 2v3uA1 LYS 77 HB2 0.07 0.14 -0.19 -0.04 1.87 1.84 2v3uA1 LYS 77 HB3 0.03 -0.06 0.16 -0.04 1.79 1.88 2v3uA1 LYS 77 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2v3uA1 LYS 77 HG3 0.05 0.12 -0.15 -0.04 1.46 1.44 2v3uA1 LYS 77 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 2v3uA1 LYS 77 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2v3uA1 LYS 77 HE2 0.01 0.02 0.05 -0.04 2.99 3.02 2v3uA1 LYS 77 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2v3uA1 ARG 78 H 0.12 0.46 -0.18 -0.55 8.46 8.30 2v3uA1 ARG 78 HA 0.05 0.10 0.54 -0.75 4.34 4.27 2v3uA1 ARG 78 HB2 0.19 -0.07 0.01 -0.04 1.90 1.99 2v3uA1 ARG 78 HB3 0.07 -0.07 0.06 -0.04 1.80 1.83 2v3uA1 ARG 78 HG2 0.08 0.08 -0.08 -0.04 1.67 1.71 2v3uA1 ARG 78 HG3 0.19 0.03 -0.19 -0.04 1.67 1.66 2v3uA1 ARG 78 HD2 0.16 -0.11 -0.02 -0.04 3.22 3.21 2v3uA1 ARG 78 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 2v3uA1 ALA 79 H 0.07 0.24 -0.17 -0.55 8.40 7.99 2v3uA1 ALA 79 HA 0.10 0.16 0.76 -0.75 4.34 4.61 2v3uA1 ALA 79 HB3 0.12 -0.00 -0.23 -0.04 1.41 1.25 2v3uA1 ASP 80 H 0.01 0.54 0.34 -0.55 8.40 8.74 2v3uA1 ASP 80 HA -0.03 0.12 0.75 -0.75 4.63 4.72 2v3uA1 ASP 80 HB2 -0.10 0.04 0.18 -0.04 2.71 2.79 2v3uA1 ASP 80 HB3 -0.10 -0.02 0.08 -0.04 2.70 2.61 2v3uA1 ILE 81 H -0.06 0.42 0.30 -0.55 8.25 8.37 2v3uA1 ILE 81 HA -0.07 0.31 1.03 -0.75 4.18 4.69 2v3uA1 ILE 81 HB -0.13 -0.05 -0.02 -0.04 1.89 1.65 2v3uA1 ILE 81 HG12 -0.08 0.06 -0.13 -0.04 1.49 1.30 2v3uA1 ILE 81 HG13 -0.26 -0.10 -0.42 -0.04 1.21 0.38 2v3uA1 ILE 81 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.57 2v3uA1 ILE 81 HD13 -0.32 0.00 -0.14 -0.04 0.88 0.38 2v3uA1 GLY 82 H -0.06 0.76 0.28 -0.55 8.43 8.86 2v3uA1 GLY 82 HA2 -0.09 0.32 0.98 -0.51 4.01 4.70 2v3uA1 GLY 82 HA3 -0.07 -0.05 0.28 -0.51 4.01 3.66 2v3uA1 ILE 83 H -0.08 0.65 0.25 -0.55 8.25 8.52 2v3uA1 ILE 83 HA 0.07 0.09 0.76 -0.75 4.18 4.34 2v3uA1 ILE 83 HB -0.06 0.06 -0.27 -0.04 1.89 1.58 2v3uA1 ILE 83 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 2v3uA1 ILE 83 HG13 0.11 0.04 0.09 -0.04 1.21 1.41 2v3uA1 ILE 83 HG23 -0.15 0.00 -0.17 -0.04 0.93 0.57 2v3uA1 ILE 83 HD13 -0.27 0.01 -0.05 -0.04 0.88 0.52 2v3uA1 SER 84 H 0.11 0.17 0.04 -0.55 8.46 8.24 2v3uA1 SER 84 HA 0.03 0.16 0.45 -0.75 4.49 4.37 2v3uA1 SER 84 HB2 -0.04 0.01 -0.01 -0.04 3.95 3.88 2v3uA1 SER 84 HB3 0.17 -0.03 -0.09 -0.04 3.93 3.94 2v3uA1 ALA 85 H 0.11 0.20 0.04 -0.55 8.40 8.21 2v3uA1 ALA 85 HA -0.99 0.21 0.62 -0.75 4.34 3.43 2v3uA1 ALA 85 HB3 -0.72 0.01 0.10 -0.04 1.41 0.75 2v3uA1 LEU 86 H 0.11 0.27 -0.32 -0.55 8.37 7.88 2v3uA1 LEU 86 HA 0.10 0.02 0.37 -0.75 4.35 4.09 2v3uA1 LEU 86 HB2 0.21 -0.10 -0.11 -0.04 1.64 1.61 2v3uA1 LEU 86 HB3 0.21 0.21 0.10 -0.04 1.64 2.11 2v3uA1 LEU 86 HG 0.31 0.10 -0.37 -0.04 1.64 1.64 2v3uA1 LEU 86 HD13 0.27 -0.02 -0.06 -0.04 0.93 1.08 2v3uA1 LEU 86 HD23 0.19 0.02 -0.19 -0.04 0.89 0.87 2v3uA1 THR 87 H -0.28 0.08 0.20 -0.55 8.28 7.74 2v3uA1 THR 87 HA -0.64 0.21 0.60 -0.75 4.39 3.80 2v3uA1 THR 87 HB -0.56 -0.12 0.10 -0.04 4.32 3.70 2v3uA1 THR 87 HG23 -0.87 0.04 -0.20 -0.04 1.22 0.15 2v3uA1 ILE 88 H -0.54 0.67 0.36 -0.55 8.25 8.19 2v3uA1 ILE 88 HA -1.57 0.03 0.61 -0.75 4.18 2.50 2v3uA1 ILE 88 HB -0.42 -0.09 0.13 -0.04 1.89 1.47 2v3uA1 ILE 88 HG12 -0.88 0.01 -0.11 -0.04 1.49 0.46 2v3uA1 ILE 88 HG13 -0.47 -0.03 -0.13 -0.04 1.21 0.54 2v3uA1 ILE 88 HG23 -0.45 0.00 -0.18 -0.04 0.93 0.26 2v3uA1 ILE 88 HD13 -0.14 0.01 -0.30 -0.04 0.88 0.41 2v3uA1 THR 89 H -0.41 0.22 0.17 -0.55 8.28 7.71 2v3uA1 THR 89 HA -0.18 0.28 0.73 -0.75 4.39 4.46 2v3uA1 THR 89 HB -0.05 0.05 0.07 -0.04 4.32 4.35 2v3uA1 THR 89 HG23 -0.19 0.07 -0.29 -0.04 1.22 0.76 2v3uA1 PRO 90 HA 0.00 0.12 0.40 -0.51 4.44 4.45 2v3uA1 PRO 90 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 2v3uA1 PRO 90 HB3 -0.00 0.10 0.07 -0.04 2.02 2.16 2v3uA1 PRO 90 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 2v3uA1 PRO 90 HG3 -0.03 0.10 0.08 -0.04 2.03 2.13 2v3uA1 PRO 90 HD2 -0.03 0.07 0.19 -0.04 3.68 3.88 2v3uA1 PRO 90 HD3 -0.08 0.20 0.19 -0.04 3.65 3.91 2v3uA1 ASP 91 H 0.08 0.10 -0.14 -0.55 8.40 7.88 2v3uA1 ASP 91 HA 0.14 0.16 0.41 -0.75 4.63 4.59 2v3uA1 ASP 91 HB2 0.26 -0.09 0.03 -0.04 2.71 2.87 2v3uA1 ASP 91 HB3 0.46 0.06 -0.06 -0.04 2.70 3.11 2v3uA1 ARG 92 H 0.13 0.03 -0.21 -0.55 8.46 7.86 2v3uA1 ARG 92 HA -0.62 0.09 0.61 -0.75 4.34 3.67 2v3uA1 ARG 92 HB2 0.21 -0.01 0.11 -0.04 1.90 2.17 2v3uA1 ARG 92 HB3 0.11 0.01 -0.06 -0.04 1.80 1.82 2v3uA1 ARG 92 HG2 -0.22 0.02 -0.07 -0.04 1.67 1.35 2v3uA1 ARG 92 HG3 0.28 -0.08 -0.05 -0.04 1.67 1.78 2v3uA1 ARG 92 HD2 0.09 0.04 0.02 -0.04 3.22 3.33 2v3uA1 ARG 92 HD3 0.26 0.01 -0.04 -0.04 3.22 3.41 2v3uA1 GLU 93 H 0.10 0.52 -0.08 -0.55 8.60 8.60 2v3uA1 GLU 93 HA 0.09 0.13 0.48 -0.75 4.29 4.24 2v3uA1 GLU 93 HB2 0.14 -0.09 0.05 -0.04 2.09 2.14 2v3uA1 GLU 93 HB3 0.04 0.08 0.11 -0.04 1.99 2.17 2v3uA1 GLU 93 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 2v3uA1 GLU 93 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 2v3uA1 ASN 94 H -0.01 0.21 -0.50 -0.55 8.53 7.68 2v3uA1 ASN 94 HA -0.08 0.08 0.65 -0.75 4.76 4.65 2v3uA1 ASN 94 HB2 0.05 0.17 0.17 -0.04 2.88 3.23 2v3uA1 ASN 94 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 2v3uA1 ASN 94 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.96 2v3uA1 ASN 94 HD22 -0.01 0.02 0.06 -0.04 7.74 7.76 2v3uA1 VAL 95 H -0.29 0.36 -0.18 -0.55 8.24 7.58 2v3uA1 VAL 95 HA -0.22 0.24 1.08 -0.75 4.13 4.47 2v3uA1 VAL 95 HB -0.41 -0.05 0.06 -0.04 2.12 1.68 2v3uA1 VAL 95 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 2v3uA1 VAL 95 HG23 -1.31 -0.01 -0.02 -0.04 0.95 -0.43 2v3uA1 VAL 96 H -0.31 0.47 0.18 -0.55 8.24 8.03 2v3uA1 VAL 96 HA -0.18 0.07 0.66 -0.75 4.13 3.92 2v3uA1 VAL 96 HB -0.37 0.11 -0.00 -0.04 2.12 1.82 2v3uA1 VAL 96 HG13 -0.33 -0.03 -0.20 -0.04 0.97 0.37 2v3uA1 VAL 96 HG23 -0.62 -0.00 -0.23 -0.04 0.95 0.05 2v3uA1 ASP 97 H -0.17 0.76 0.10 -0.55 8.40 8.55 2v3uA1 ASP 97 HA -0.04 0.24 1.12 -0.75 4.63 5.19 2v3uA1 ASP 97 HB2 -0.06 0.04 0.04 -0.04 2.71 2.68 2v3uA1 ASP 97 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 2v3uA1 PHE 98 H 0.12 0.18 0.11 -0.55 8.34 8.20 2v3uA1 PHE 98 HA 0.01 0.25 0.93 -0.75 4.62 5.06 2v3uA1 PHE 98 HB2 -0.02 -0.03 0.02 -0.04 3.15 3.08 2v3uA1 PHE 98 HB3 0.01 0.21 -0.08 -0.04 3.06 3.16 2v3uA1 PHE 98 HD2 -0.03 0.02 -0.27 -0.04 7.28 6.96 2v3uA1 PHE 98 HE2 -0.08 -0.05 -0.30 -0.04 7.38 6.92 2v3uA1 PHE 98 HZ -0.09 -0.00 -0.14 -0.04 7.32 7.04 2v3uA1 THR 99 H 0.23 0.53 0.26 -0.55 8.28 8.74 2v3uA1 THR 99 HA 0.14 0.07 0.66 -0.75 4.39 4.51 2v3uA1 THR 99 HB 0.19 0.01 0.11 -0.04 4.32 4.58 2v3uA1 THR 99 HG23 0.26 0.05 0.05 -0.04 1.22 1.54 2v3uA1 THR 100 H 0.11 0.07 0.11 -0.55 8.28 8.02 2v3uA1 THR 100 HA 0.06 0.07 0.62 -0.75 4.39 4.38 2v3uA1 THR 100 HB 0.07 -0.01 0.13 -0.04 4.32 4.47 2v3uA1 THR 100 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 2v3uA1 ARG 101 H 0.02 0.06 0.07 -0.55 8.46 8.07 2v3uA1 ARG 101 HA 0.03 0.21 0.31 -0.75 4.34 4.13 2v3uA1 ARG 101 HB2 -0.06 0.02 0.10 -0.04 1.90 1.92 2v3uA1 ARG 101 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 2v3uA1 ARG 101 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 2v3uA1 ARG 101 HG3 0.03 -0.01 -0.30 -0.04 1.67 1.35 2v3uA1 ARG 101 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.05 2v3uA1 ARG 101 HD3 -0.04 -0.00 -0.24 -0.04 3.22 2.89 2v3uA1 TYR 102 H -0.10 0.43 0.27 -0.55 8.29 8.34 2v3uA1 TYR 102 HA 0.10 0.24 0.89 -0.75 4.56 5.03 2v3uA1 TYR 102 HB2 0.08 -0.01 0.13 -0.04 3.06 3.22 2v3uA1 TYR 102 HB3 0.05 0.03 0.01 -0.04 2.98 3.02 2v3uA1 TYR 102 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 2v3uA1 TYR 102 HE2 -0.01 -0.03 -0.32 -0.04 6.85 6.45 2v3uA1 MET 103 H -0.02 0.23 0.10 -0.55 8.47 8.23 2v3uA1 MET 103 HA 0.10 0.11 0.45 -0.75 4.52 4.43 2v3uA1 MET 103 HB2 0.44 0.17 -0.18 -0.04 2.15 2.54 2v3uA1 MET 103 HB3 0.28 -0.12 -0.08 -0.04 2.03 2.07 2v3uA1 MET 103 HG2 0.07 0.23 0.00 -0.04 2.63 2.89 2v3uA1 MET 103 HG3 -0.10 0.01 0.11 -0.04 2.56 2.55 2v3uA1 MET 103 HE3 -0.84 0.01 -0.00 -0.04 2.10 1.23 2v3uA1 ASP 104 H -0.01 0.17 0.13 -0.55 8.40 8.15 2v3uA1 ASP 104 HA -0.06 0.15 0.69 -0.75 4.63 4.66 2v3uA1 ASP 104 HB2 -0.07 -0.04 0.07 -0.04 2.71 2.63 2v3uA1 ASP 104 HB3 -0.08 0.10 0.08 -0.04 2.70 2.76 2v3uA1 TYR 105 H -0.10 0.75 0.37 -0.55 8.29 8.76 2v3uA1 TYR 105 HA -0.31 0.06 0.83 -0.75 4.56 4.39 2v3uA1 TYR 105 HB2 -1.26 -0.04 -0.31 -0.04 3.06 1.41 2v3uA1 TYR 105 HB3 -0.52 0.10 -0.40 -0.04 2.98 2.12 2v3uA1 TYR 105 HD2 -0.65 -0.00 -0.18 -0.04 7.15 6.28 2v3uA1 TYR 105 HE2 -0.45 -0.04 -0.09 -0.04 6.85 6.23 2v3uA1 SER 106 H -0.71 0.13 0.22 -0.55 8.46 7.55 2v3uA1 SER 106 HA -0.47 0.16 0.52 -0.75 4.49 3.94 2v3uA1 SER 106 HB2 -0.22 0.02 0.13 -0.04 3.95 3.84 2v3uA1 SER 106 HB3 -0.21 0.24 -0.11 -0.04 3.93 3.81 2v3uA1 VAL 107 H -0.29 0.23 0.19 -0.55 8.24 7.83 2v3uA1 VAL 107 HA -0.38 0.07 0.88 -0.75 4.13 3.95 2v3uA1 VAL 107 HB -0.09 0.01 0.11 -0.04 2.12 2.11 2v3uA1 VAL 107 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.78 2v3uA1 VAL 107 HG23 -0.14 -0.02 -0.12 -0.04 0.95 0.64 2v3uA1 GLY 108 H -0.16 0.76 0.35 -0.55 8.43 8.83 2v3uA1 GLY 108 HA2 -0.08 0.20 0.95 -0.51 4.01 4.58 2v3uA1 GLY 108 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.78 2v3uA1 VAL 109 H -0.05 0.53 0.34 -0.55 8.24 8.51 2v3uA1 VAL 109 HA -0.08 0.28 0.92 -0.75 4.13 4.50 2v3uA1 VAL 109 HB -0.08 -0.08 -0.05 -0.04 2.12 1.87 2v3uA1 VAL 109 HG13 -0.11 0.03 -0.26 -0.04 0.97 0.59 2v3uA1 VAL 109 HG23 -0.10 -0.02 -0.27 -0.04 0.95 0.53 2v3uA1 LEU 110 H -0.03 0.61 0.32 -0.55 8.37 8.72 2v3uA1 LEU 110 HA -0.08 0.22 0.97 -0.75 4.35 4.70 2v3uA1 LEU 110 HB2 0.01 -0.10 0.04 -0.04 1.64 1.55 2v3uA1 LEU 110 HB3 0.09 -0.06 0.16 -0.04 1.64 1.79 2v3uA1 LEU 110 HG -0.25 0.14 -0.14 -0.04 1.64 1.35 2v3uA1 LEU 110 HD13 -0.29 0.00 -0.06 -0.04 0.93 0.54 2v3uA1 LEU 110 HD23 -0.57 -0.01 -0.08 -0.04 0.89 0.19 2v3uA1 LEU 111 H -0.22 0.73 0.38 -0.55 8.37 8.72 2v3uA1 LEU 111 HA -0.07 0.21 0.96 -0.75 4.35 4.68 2v3uA1 LEU 111 HB2 -1.13 0.02 -0.09 -0.04 1.64 0.40 2v3uA1 LEU 111 HB3 -0.38 0.08 -0.09 -0.04 1.64 1.20 2v3uA1 LEU 111 HG -0.16 -0.08 -0.57 -0.04 1.64 0.79 2v3uA1 LEU 111 HD13 -0.10 0.00 -0.25 -0.04 0.93 0.54 2v3uA1 LEU 111 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 2v3uA1 ARG 112 H 0.01 0.15 0.20 -0.55 8.46 8.27 2v3uA1 ARG 112 HA 0.08 0.21 0.62 -0.75 4.34 4.50 2v3uA1 ARG 112 HB2 0.08 0.21 0.17 -0.04 1.90 2.33 2v3uA1 ARG 112 HB3 0.06 -0.13 0.17 -0.04 1.80 1.86 2v3uA1 ARG 112 HG2 0.02 0.08 0.01 -0.04 1.67 1.74 2v3uA1 ARG 112 HG3 -0.05 0.04 0.20 -0.04 1.67 1.82 2v3uA1 ARG 112 HD2 0.01 0.25 0.09 -0.04 3.22 3.52 2v3uA1 ARG 112 HD3 0.04 -0.06 0.06 -0.04 3.22 3.22 2v3uA1 ARG 113 H 0.04 0.72 0.34 -0.55 8.46 9.01 2v3uA1 ARG 113 HA 0.38 -0.05 0.36 -0.75 4.34 4.27 2v3uA1 ARG 113 HB2 0.04 0.05 0.10 -0.04 1.90 2.05 2v3uA1 ARG 113 HB3 0.08 -0.05 0.00 -0.04 1.80 1.79 2v3uA1 ARG 113 HG2 0.30 -0.14 -0.31 -0.04 1.67 1.48 2v3uA1 ARG 113 HG3 0.06 0.02 -0.56 -0.04 1.67 1.15 2v3uA1 ARG 113 HD2 0.04 0.20 0.06 -0.04 3.22 3.48 2v3uA1 ARG 113 HD3 0.06 -0.12 -0.01 -0.04 3.22 3.11 2v3uA1 GLY 114 H 0.12 0.13 0.16 -0.55 8.43 8.30 2v3uA1 GLY 114 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 2v3uA1 GLY 114 HA3 0.06 0.17 0.74 -0.51 4.01 4.47 2v3uA1 THR 115 H 0.19 0.46 -0.21 -0.55 8.28 8.17 2v3uA1 THR 115 HA 0.09 0.08 0.57 -0.75 4.39 4.37 2v3uA1 THR 115 HB 0.20 0.00 0.03 -0.04 4.32 4.51 2v3uA1 THR 115 HG23 0.08 -0.05 -0.03 -0.04 1.22 1.18 2v3uA1 SER 116 H 0.08 0.14 -0.00 -0.55 8.46 8.12 2v3uA1 SER 116 HA 0.04 0.24 0.79 -0.75 4.49 4.82 2v3uA1 SER 116 HB2 0.02 0.11 -0.10 -0.04 3.95 3.94 2v3uA1 SER 116 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 2v3uA1 ILE 117 H 0.21 0.26 -0.26 -0.55 8.25 7.91 2v3uA1 ILE 117 HA 0.04 0.13 0.83 -0.75 4.18 4.42 2v3uA1 ILE 117 HB 0.08 0.04 -0.02 -0.04 1.89 1.94 2v3uA1 ILE 117 HG12 0.05 -0.11 -0.31 -0.04 1.49 1.08 2v3uA1 ILE 117 HG13 0.00 0.07 -0.12 -0.04 1.21 1.12 2v3uA1 ILE 117 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.62 2v3uA1 ILE 117 HD13 -0.01 0.02 -0.20 -0.04 0.88 0.65 2v3uA1 GLN 118 H 0.02 0.13 0.09 -0.55 8.47 8.16 2v3uA1 GLN 118 HA 0.06 0.30 0.79 -0.75 4.36 4.76 2v3uA1 GLN 118 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 2v3uA1 GLN 118 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2v3uA1 GLN 118 HG2 -0.02 0.08 -0.20 -0.04 2.40 2.21 2v3uA1 GLN 118 HG3 0.00 -0.00 -0.27 -0.04 2.39 2.08 2v3uA1 GLN 118 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.89 2v3uA1 GLN 118 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.63 2v3uA1 SER 119 H -0.00 0.13 -0.02 -0.55 8.46 8.02 2v3uA1 SER 119 HA -0.02 0.15 0.60 -0.75 4.49 4.47 2v3uA1 SER 119 HB2 -0.04 -0.03 0.10 -0.04 3.95 3.94 2v3uA1 SER 119 HB3 -0.02 0.26 -0.25 -0.04 3.93 3.88 2v3uA1 LEU 120 H -0.06 0.20 0.05 -0.55 8.37 8.01 2v3uA1 LEU 120 HA -0.14 0.14 0.43 -0.75 4.35 4.03 2v3uA1 LEU 120 HB2 -0.09 0.02 0.05 -0.04 1.64 1.57 2v3uA1 LEU 120 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 2v3uA1 LEU 120 HG -0.18 0.02 -0.13 -0.04 1.64 1.31 2v3uA1 LEU 120 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.69 2v3uA1 LEU 120 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 2v3uA1 GLN 121 H -0.09 0.06 -0.26 -0.55 8.47 7.63 2v3uA1 GLN 121 HA -0.11 0.10 0.48 -0.75 4.36 4.06 2v3uA1 GLN 121 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.03 2v3uA1 GLN 121 HB3 -0.05 0.10 -0.08 -0.04 2.02 1.95 2v3uA1 GLN 121 HG2 -0.05 0.08 -0.00 -0.04 2.40 2.39 2v3uA1 GLN 121 HG3 -0.10 -0.02 0.00 -0.04 2.39 2.23 2v3uA1 GLN 121 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.89 2v3uA1 GLN 121 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.57 2v3uA1 ASP 122 H -0.06 0.04 -0.21 -0.55 8.40 7.63 2v3uA1 ASP 122 HA -0.04 0.12 0.41 -0.75 4.63 4.38 2v3uA1 ASP 122 HB2 -0.03 -0.10 0.17 -0.04 2.71 2.71 2v3uA1 ASP 122 HB3 -0.02 0.14 0.04 -0.04 2.70 2.82 2v3uA1 LEU 123 H -0.11 0.37 -0.15 -0.55 8.37 7.93 2v3uA1 LEU 123 HA -0.13 0.06 0.36 -0.75 4.35 3.88 2v3uA1 LEU 123 HB2 -0.19 -0.08 -0.01 -0.04 1.64 1.32 2v3uA1 LEU 123 HB3 -0.30 0.08 0.05 -0.04 1.64 1.44 2v3uA1 LEU 123 HG -1.11 0.11 -0.29 -0.04 1.64 0.32 2v3uA1 LEU 123 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 2v3uA1 LEU 123 HD23 -0.41 -0.03 -0.15 -0.04 0.89 0.26 2v3uA1 SER 124 H -0.16 0.24 -0.38 -0.55 8.46 7.62 2v3uA1 SER 124 HA -0.04 0.14 0.33 -0.75 4.49 4.16 2v3uA1 SER 124 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2v3uA1 SER 124 HB3 -0.13 -0.03 0.08 -0.04 3.93 3.81 2v3uA1 LYS 125 H -0.04 0.20 -0.47 -0.55 8.42 7.56 2v3uA1 LYS 125 HA 0.01 0.07 0.51 -0.75 4.32 4.15 2v3uA1 LYS 125 HB2 -0.02 0.10 0.11 -0.04 1.87 2.03 2v3uA1 LYS 125 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 2v3uA1 LYS 125 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2v3uA1 LYS 125 HG3 -0.03 0.14 0.01 -0.04 1.46 1.54 2v3uA1 LYS 125 HD2 -0.02 -0.08 -0.11 -0.04 1.69 1.44 2v3uA1 LYS 125 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2v3uA1 LYS 125 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 2v3uA1 LYS 125 HE3 -0.03 -0.11 -0.15 -0.04 2.99 2.66 2v3uA1 GLN 126 H 0.03 0.37 -0.34 -0.55 8.47 7.98 2v3uA1 GLN 126 HA 0.04 0.12 0.79 -0.75 4.36 4.55 2v3uA1 GLN 126 HB2 0.04 -0.24 0.13 -0.04 2.15 2.03 2v3uA1 GLN 126 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 2v3uA1 GLN 126 HG2 0.01 -0.08 -0.05 -0.04 2.40 2.25 2v3uA1 GLN 126 HG3 0.00 0.20 0.07 -0.04 2.39 2.62 2v3uA1 GLN 126 HE21 0.13 0.26 -0.08 -0.04 6.97 7.24 2v3uA1 GLN 126 HE22 0.02 0.60 0.12 -0.04 7.69 8.40 2v3uA1 THR 127 H 0.05 -0.01 0.15 -0.55 8.28 7.92 2v3uA1 THR 127 HA 0.09 0.31 0.80 -0.75 4.39 4.84 2v3uA1 THR 127 HB 0.01 0.03 0.07 -0.04 4.32 4.39 2v3uA1 THR 127 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 2v3uA1 ASP 128 H 0.05 -0.11 0.06 -0.55 8.40 7.86 2v3uA1 ASP 128 HA 0.04 0.09 0.33 -0.75 4.63 4.34 2v3uA1 ASP 128 HB2 0.04 0.05 -0.03 -0.04 2.71 2.73 2v3uA1 ASP 128 HB3 0.03 -0.00 0.09 -0.04 2.70 2.78 2v3uA1 ILE 129 H 0.06 -0.02 -0.06 -0.55 8.25 7.69 2v3uA1 ILE 129 HA 0.08 0.16 0.61 -0.75 4.18 4.27 2v3uA1 ILE 129 HB 0.06 -0.07 0.02 -0.04 1.89 1.86 2v3uA1 ILE 129 HG12 0.06 0.06 -0.03 -0.04 1.49 1.54 2v3uA1 ILE 129 HG13 0.05 -0.07 -0.02 -0.04 1.21 1.13 2v3uA1 ILE 129 HG23 0.06 0.04 -0.29 -0.04 0.93 0.70 2v3uA1 ILE 129 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.82 2v3uA1 PRO 130 HA 0.03 0.12 0.51 -0.51 4.44 4.59 2v3uA1 PRO 130 HB2 0.19 -0.01 0.03 -0.04 2.28 2.46 2v3uA1 PRO 130 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 2v3uA1 PRO 130 HG2 0.11 0.01 0.17 -0.04 2.03 2.28 2v3uA1 PRO 130 HG3 0.06 0.07 0.13 -0.04 2.03 2.26 2v3uA1 PRO 130 HD2 0.15 0.27 0.17 -0.04 3.68 4.22 2v3uA1 PRO 130 HD3 0.09 0.36 0.41 -0.04 3.65 4.47 2v3uA1 TYR 131 H -0.25 0.27 0.22 -0.55 8.29 7.98 2v3uA1 TYR 131 HA -0.53 0.19 0.85 -0.75 4.56 4.31 2v3uA1 TYR 131 HB2 -0.16 -0.11 0.10 -0.04 3.06 2.85 2v3uA1 TYR 131 HB3 -0.15 0.02 -0.20 -0.04 2.98 2.60 2v3uA1 TYR 131 HD2 -0.02 0.06 -0.21 -0.04 7.15 6.95 2v3uA1 TYR 131 HE2 0.00 0.09 -0.00 -0.04 6.85 6.90 2v3uA1 GLY 132 H 0.06 0.34 0.39 -0.55 8.43 8.67 2v3uA1 GLY 132 HA2 0.19 -0.01 0.38 -0.51 4.01 4.06 2v3uA1 GLY 132 HA3 0.24 0.37 0.35 -0.51 4.01 4.46 2v3uA1 THR 133 H 0.31 0.22 0.16 -0.55 8.28 8.42 2v3uA1 THR 133 HA 0.43 0.19 0.84 -0.75 4.39 5.10 2v3uA1 THR 133 HB 0.29 0.06 -0.14 -0.04 4.32 4.48 2v3uA1 THR 133 HG23 0.41 0.03 -0.19 -0.04 1.22 1.43 2v3uA1 VAL 134 H 0.28 0.08 0.16 -0.55 8.24 8.21 2v3uA1 VAL 134 HA 0.05 0.28 0.71 -0.75 4.13 4.43 2v3uA1 VAL 134 HB -0.07 -0.16 0.11 -0.04 2.12 1.97 2v3uA1 VAL 134 HG13 0.07 0.08 -0.22 -0.04 0.97 0.86 2v3uA1 VAL 134 HG23 -0.69 -0.02 -0.15 -0.04 0.95 0.04 2v3uA1 LEU 135 H 0.05 0.61 0.27 -0.55 8.37 8.76 2v3uA1 LEU 135 HA -0.15 0.00 0.48 -0.75 4.35 3.92 2v3uA1 LEU 135 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 2v3uA1 LEU 135 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.46 2v3uA1 LEU 135 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 2v3uA1 LEU 135 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 2v3uA1 LEU 135 HD23 -0.09 0.01 -0.00 -0.04 0.89 0.76 2v3uA1 ASP 136 H -0.30 0.16 0.13 -0.55 8.40 7.85 2v3uA1 ASP 136 HA -0.01 0.07 0.23 -0.75 4.63 4.17 2v3uA1 ASP 136 HB2 0.07 0.16 -0.09 -0.04 2.71 2.81 2v3uA1 ASP 136 HB3 0.08 -0.17 0.08 -0.04 2.70 2.65 2v3uA1 SER 137 H 0.22 0.16 -0.05 -0.55 8.46 8.24 2v3uA1 SER 137 HA 0.29 0.17 0.79 -0.75 4.49 4.98 2v3uA1 SER 137 HB2 0.42 -0.09 0.17 -0.04 3.95 4.40 2v3uA1 SER 137 HB3 0.47 0.19 -0.16 -0.04 3.93 4.39 2v3uA1 ALA 138 H 0.03 0.18 0.17 -0.55 8.40 8.23 2v3uA1 ALA 138 HA 0.09 0.14 0.38 -0.75 4.34 4.20 2v3uA1 ALA 138 HB3 -0.17 0.04 0.09 -0.04 1.41 1.33 2v3uA1 VAL 139 H 0.14 0.06 -0.17 -0.55 8.24 7.72 2v3uA1 VAL 139 HA 0.14 0.09 0.27 -0.75 4.13 3.88 2v3uA1 VAL 139 HB 0.38 -0.01 0.05 -0.04 2.12 2.50 2v3uA1 VAL 139 HG13 0.20 0.06 -0.17 -0.04 0.97 1.01 2v3uA1 VAL 139 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 2v3uA1 TYR 140 H 0.39 0.06 -0.26 -0.55 8.29 7.93 2v3uA1 TYR 140 HA 0.25 0.12 0.33 -0.75 4.56 4.50 2v3uA1 TYR 140 HB2 0.23 0.15 0.08 -0.04 3.06 3.47 2v3uA1 TYR 140 HB3 0.18 0.00 0.16 -0.04 2.98 3.28 2v3uA1 TYR 140 HD2 0.17 0.02 -0.19 -0.04 7.15 7.11 2v3uA1 TYR 140 HE2 0.20 0.14 -0.06 -0.04 6.85 7.08 2v3uA1 GLN 141 H 0.29 0.40 -0.12 -0.55 8.47 8.50 2v3uA1 GLN 141 HA 0.06 0.08 0.40 -0.75 4.36 4.14 2v3uA1 GLN 141 HB2 0.13 0.02 0.11 -0.04 2.15 2.38 2v3uA1 GLN 141 HB3 0.07 0.01 -0.01 -0.04 2.02 2.04 2v3uA1 GLN 141 HG2 0.20 -0.01 0.02 -0.04 2.40 2.58 2v3uA1 GLN 141 HG3 0.08 -0.02 0.00 -0.04 2.39 2.42 2v3uA1 GLN 141 HE21 -0.02 0.08 0.01 -0.04 6.97 6.99 2v3uA1 GLN 141 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.62 2v3uA1 HIS 142 H 0.16 0.46 -0.23 -0.55 8.41 8.27 2v3uA1 HIS 142 HA -0.08 0.04 0.46 -0.75 4.63 4.29 2v3uA1 HIS 142 HB2 -0.01 0.06 0.11 -0.04 3.26 3.38 2v3uA1 HIS 142 HB3 0.02 0.04 0.13 -0.04 3.20 3.35 2v3uA1 HIS 142 HD2 0.04 -0.01 -0.10 -0.04 6.97 6.86 2v3uA1 HIS 142 HE1 -0.11 0.04 -0.00 -0.04 7.75 7.63 2v3uA1 VAL 143 H 0.09 0.65 -0.03 -0.55 8.24 8.41 2v3uA1 VAL 143 HA 0.06 -0.03 0.38 -0.75 4.13 3.79 2v3uA1 VAL 143 HB 0.11 0.11 0.10 -0.04 2.12 2.40 2v3uA1 VAL 143 HG13 0.27 0.02 -0.22 -0.04 0.97 1.00 2v3uA1 VAL 143 HG23 0.21 -0.01 -0.02 -0.04 0.95 1.09 2v3uA1 ARG 144 H -0.31 0.48 -0.22 -0.55 8.46 7.86 2v3uA1 ARG 144 HA -1.66 0.06 0.40 -0.75 4.34 2.38 2v3uA1 ARG 144 HB2 -1.40 -0.02 0.07 -0.04 1.90 0.51 2v3uA1 ARG 144 HB3 -0.50 0.04 0.15 -0.04 1.80 1.45 2v3uA1 ARG 144 HG2 -0.51 0.02 -0.23 -0.04 1.67 0.90 2v3uA1 ARG 144 HG3 -1.29 -0.01 -0.07 -0.04 1.67 0.26 2v3uA1 ARG 144 HD2 -0.25 0.02 -0.05 -0.04 3.22 2.90 2v3uA1 ARG 144 HD3 -0.56 -0.01 -0.02 -0.04 3.22 2.58 2v3uA1 MET 145 H -0.31 0.48 -0.15 -0.55 8.47 7.94 2v3uA1 MET 145 HA -0.27 0.04 0.25 -0.75 4.52 3.78 2v3uA1 MET 145 HB2 -0.15 0.00 0.12 -0.04 2.15 2.08 2v3uA1 MET 145 HB3 -0.21 0.03 0.21 -0.04 2.03 2.01 2v3uA1 MET 145 HG2 -0.17 0.01 -0.26 -0.04 2.63 2.16 2v3uA1 MET 145 HG3 -0.12 0.00 0.00 -0.04 2.56 2.40 2v3uA1 MET 145 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 2v3uA1 LYS 146 H -0.38 0.60 -0.06 -0.55 8.42 8.02 2v3uA1 LYS 146 HA -0.29 0.03 0.43 -0.75 4.32 3.74 2v3uA1 LYS 146 HB2 -0.56 0.04 0.11 -0.04 1.87 1.42 2v3uA1 LYS 146 HB3 -0.76 -0.07 0.03 -0.04 1.79 0.94 2v3uA1 LYS 146 HG2 -0.54 -0.03 0.03 -0.04 1.46 0.88 2v3uA1 LYS 146 HG3 -0.87 0.15 0.09 -0.04 1.46 0.79 2v3uA1 LYS 146 HD2 -1.16 -0.04 -0.02 -0.04 1.69 0.42 2v3uA1 LYS 146 HD3 -1.37 -0.02 -0.04 -0.04 1.68 0.21 2v3uA1 LYS 146 HE2 -0.61 -0.04 0.00 -0.04 2.99 2.30 2v3uA1 LYS 146 HE3 -1.29 -0.01 0.02 -0.04 2.99 1.67 2v3uA1 GLY 147 H -0.20 0.62 -0.18 -0.55 8.43 8.12 2v3uA1 GLY 147 HA2 0.08 -0.19 -0.08 -0.51 4.01 3.31 2v3uA1 GLY 147 HA3 0.03 0.16 0.14 -0.51 4.01 3.83 2v3uA1 LEU 148 H -0.33 0.46 -0.32 -0.55 8.37 7.63 2v3uA1 LEU 148 HA -0.08 0.11 0.68 -0.75 4.35 4.31 2v3uA1 LEU 148 HB2 -0.29 0.08 0.03 -0.04 1.64 1.42 2v3uA1 LEU 148 HB3 -0.14 -0.08 0.10 -0.04 1.64 1.48 2v3uA1 LEU 148 HG -0.90 0.06 0.01 -0.04 1.64 0.77 2v3uA1 LEU 148 HD13 -0.29 -0.04 -0.05 -0.04 0.93 0.51 2v3uA1 LEU 148 HD23 0.14 0.00 -0.04 -0.04 0.89 0.96 2v3uA1 ASN 149 H -0.14 0.30 -0.39 -0.55 8.53 7.76 2v3uA1 ASN 149 HA -0.09 0.13 0.80 -0.75 4.76 4.85 2v3uA1 ASN 149 HB2 -0.10 0.14 0.15 -0.04 2.88 3.03 2v3uA1 ASN 149 HB3 -0.10 0.08 0.26 -0.04 2.79 3.00 2v3uA1 ASN 149 HD21 0.05 0.01 -0.12 -0.04 7.03 6.93 2v3uA1 ASN 149 HD22 -0.05 0.00 -0.03 -0.04 7.74 7.62 2v3uA1 PRO 150 HA -0.21 0.13 0.35 -0.51 4.44 4.20 2v3uA1 PRO 150 HB2 -1.25 -0.01 -0.04 -0.04 2.28 0.94 2v3uA1 PRO 150 HB3 -0.41 0.02 0.09 -0.04 2.02 1.69 2v3uA1 PRO 150 HG2 -0.32 -0.01 0.08 -0.04 2.03 1.74 2v3uA1 PRO 150 HG3 -0.20 0.08 0.07 -0.04 2.03 1.94 2v3uA1 PRO 150 HD2 -0.19 -0.00 0.22 -0.04 3.68 3.66 2v3uA1 PRO 150 HD3 -0.13 0.48 0.36 -0.04 3.65 4.32 2v3uA1 PHE 151 H -0.12 0.03 -0.47 -0.55 8.34 7.22 2v3uA1 PHE 151 HA -0.01 0.20 0.62 -0.75 4.62 4.67 2v3uA1 PHE 151 HB2 -0.03 -0.02 -0.03 -0.04 3.15 3.02 2v3uA1 PHE 151 HB3 -0.02 -0.01 0.09 -0.04 3.06 3.08 2v3uA1 PHE 151 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.21 2v3uA1 PHE 151 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2v3uA1 PHE 151 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 2v3uA1 GLU 152 H -0.01 0.43 -0.28 -0.55 8.60 8.19 2v3uA1 GLU 152 HA 0.00 -0.07 0.55 -0.75 4.29 4.01 2v3uA1 GLU 152 HB2 -0.08 0.03 0.19 -0.04 2.09 2.19 2v3uA1 GLU 152 HB3 -0.01 0.21 0.10 -0.04 1.99 2.25 2v3uA1 GLU 152 HG2 -0.07 -0.02 -0.03 -0.04 2.34 2.19 2v3uA1 GLU 152 HG3 0.13 0.10 -0.20 -0.04 2.34 2.33 2v3uA1 ARG 153 H 0.03 0.03 0.17 -0.55 8.46 8.15 2v3uA1 ARG 153 HA 0.05 0.22 0.41 -0.75 4.34 4.27 2v3uA1 ARG 153 HB2 0.04 0.02 0.09 -0.04 1.90 2.00 2v3uA1 ARG 153 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 2v3uA1 ARG 153 HG2 0.05 -0.11 0.07 -0.04 1.67 1.64 2v3uA1 ARG 153 HG3 0.04 -0.02 -0.16 -0.04 1.67 1.50 2v3uA1 ARG 153 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 2v3uA1 ARG 153 HD3 0.02 -0.03 0.00 -0.04 3.22 3.18 2v3uA1 ASP 154 H 0.12 0.04 -0.03 -0.55 8.40 7.98 2v3uA1 ASP 154 HA 0.05 0.16 0.80 -0.75 4.63 4.89 2v3uA1 ASP 154 HB2 0.14 0.05 0.08 -0.04 2.71 2.94 2v3uA1 ASP 154 HB3 0.32 -0.03 0.14 -0.04 2.70 3.09 2v3uA1 SER 155 H 0.03 0.25 0.12 -0.55 8.46 8.30 2v3uA1 SER 155 HA 0.05 0.18 0.29 -0.75 4.49 4.26 2v3uA1 SER 155 HB2 0.02 0.00 0.10 -0.04 3.95 4.02 2v3uA1 SER 155 HB3 0.02 0.00 0.08 -0.04 3.93 3.98 2v3uA1 MET 156 H -0.06 0.01 -0.55 -0.55 8.47 7.33 2v3uA1 MET 156 HA -0.06 0.15 0.31 -0.75 4.52 4.16 2v3uA1 MET 156 HB2 -0.19 0.08 0.02 -0.04 2.15 2.02 2v3uA1 MET 156 HB3 -0.15 -0.03 0.03 -0.04 2.03 1.83 2v3uA1 MET 156 HG2 -0.56 -0.03 -0.07 -0.04 2.63 1.93 2v3uA1 MET 156 HG3 -0.85 0.05 -0.27 -0.04 2.56 1.45 2v3uA1 MET 156 HE3 -0.38 0.00 -0.07 -0.04 2.10 1.62 2v3uA1 TYR 157 H 0.05 0.34 -0.30 -0.55 8.29 7.82 2v3uA1 TYR 157 HA 0.04 -0.00 0.20 -0.75 4.56 4.04 2v3uA1 TYR 157 HB2 -0.03 0.19 -0.09 -0.04 3.06 3.09 2v3uA1 TYR 157 HB3 -0.05 0.00 -0.15 -0.04 2.98 2.74 2v3uA1 TYR 157 HD2 -0.03 0.15 0.02 -0.04 7.15 7.25 2v3uA1 TYR 157 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 2v3uA1 SER 158 H 0.12 0.20 -0.18 -0.55 8.46 8.05 2v3uA1 SER 158 HA 0.17 0.11 0.54 -0.75 4.49 4.56 2v3uA1 SER 158 HB2 0.06 0.09 0.14 -0.04 3.95 4.20 2v3uA1 SER 158 HB3 0.06 0.02 0.09 -0.04 3.93 4.07 2v3uA1 GLN 159 H 0.07 0.28 -0.18 -0.55 8.47 8.09 2v3uA1 GLN 159 HA 0.07 0.04 0.46 -0.75 4.36 4.17 2v3uA1 GLN 159 HB2 0.05 -0.01 0.11 -0.04 2.15 2.26 2v3uA1 GLN 159 HB3 0.06 0.21 0.11 -0.04 2.02 2.36 2v3uA1 GLN 159 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 2v3uA1 GLN 159 HG3 0.03 0.22 0.09 -0.04 2.39 2.69 2v3uA1 GLN 159 HE21 0.01 -0.11 -0.15 -0.04 6.97 6.68 2v3uA1 GLN 159 HE22 0.03 0.08 -0.01 -0.04 7.69 7.74 2v3uA1 MET 160 H 0.11 0.54 -0.08 -0.55 8.47 8.50 2v3uA1 MET 160 HA 0.36 0.08 0.47 -0.75 4.52 4.68 2v3uA1 MET 160 HB2 0.17 0.08 0.11 -0.04 2.15 2.47 2v3uA1 MET 160 HB3 0.25 -0.10 -0.04 -0.04 2.03 2.09 2v3uA1 MET 160 HG2 0.07 0.01 -0.04 -0.04 2.63 2.63 2v3uA1 MET 160 HG3 -0.00 0.20 0.02 -0.04 2.56 2.74 2v3uA1 MET 160 HE3 0.06 -0.01 -0.10 -0.04 2.10 2.01 2v3uA1 TRP 161 H 0.30 0.56 -0.16 -0.55 7.97 8.12 2v3uA1 TRP 161 HA -0.04 -0.08 0.39 -0.75 4.62 4.13 2v3uA1 TRP 161 HB2 -0.02 0.04 0.04 -0.04 3.23 3.25 2v3uA1 TRP 161 HB3 -0.01 0.17 0.10 -0.04 3.23 3.45 2v3uA1 TRP 161 HD1 -0.02 0.08 -0.15 -0.04 7.22 7.09 2v3uA1 TRP 161 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.09 2v3uA1 TRP 161 HE3 -0.19 -0.01 -0.10 -0.04 7.59 7.25 2v3uA1 TRP 161 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 2v3uA1 TRP 161 HZ3 -0.95 -0.04 -0.07 -0.04 7.13 6.04 2v3uA1 TRP 161 HH2 -0.00 -0.06 -0.01 -0.04 7.19 7.08 2v3uA1 ARG 162 H 0.06 0.43 -0.19 -0.55 8.46 8.21 2v3uA1 ARG 162 HA -0.27 -0.00 0.46 -0.75 4.34 3.77 2v3uA1 ARG 162 HB2 -0.01 0.18 0.19 -0.04 1.90 2.21 2v3uA1 ARG 162 HB3 -0.07 -0.02 0.00 -0.04 1.80 1.67 2v3uA1 ARG 162 HG2 -0.03 -0.06 0.03 -0.04 1.67 1.57 2v3uA1 ARG 162 HG3 0.03 -0.00 0.05 -0.04 1.67 1.71 2v3uA1 ARG 162 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.10 2v3uA1 ARG 162 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 2v3uA1 MET 163 H -0.09 0.34 -0.18 -0.55 8.47 7.99 2v3uA1 MET 163 HA -0.21 0.05 0.49 -0.75 4.52 4.09 2v3uA1 MET 163 HB2 -0.30 0.02 0.13 -0.04 2.15 1.96 2v3uA1 MET 163 HB3 -0.41 0.03 0.17 -0.04 2.03 1.78 2v3uA1 MET 163 HG2 -2.27 -0.11 0.02 -0.04 2.63 0.23 2v3uA1 MET 163 HG3 -0.59 0.15 -0.19 -0.04 2.56 1.89 2v3uA1 MET 163 HE3 -0.12 0.04 0.09 -0.04 2.10 2.07 2v3uA1 ILE 164 H -0.16 0.45 -0.08 -0.55 8.25 7.91 2v3uA1 ILE 164 HA -0.08 0.11 0.38 -0.75 4.18 3.84 2v3uA1 ILE 164 HB 0.07 0.06 0.07 -0.04 1.89 2.05 2v3uA1 ILE 164 HG12 0.11 -0.08 -0.01 -0.04 1.49 1.47 2v3uA1 ILE 164 HG13 0.03 0.17 -0.03 -0.04 1.21 1.34 2v3uA1 ILE 164 HG23 0.09 -0.07 -0.18 -0.04 0.93 0.72 2v3uA1 ILE 164 HD13 0.24 -0.06 -0.14 -0.04 0.88 0.88 2v3uA1 ASN 165 H -0.81 0.65 -0.05 -0.55 8.53 7.77 2v3uA1 ASN 165 HA -1.12 -0.22 0.29 -0.75 4.76 2.96 2v3uA1 ASN 165 HB2 -2.03 0.17 0.14 -0.04 2.88 1.12 2v3uA1 ASN 165 HB3 -0.67 0.11 0.09 -0.04 2.79 2.29 2v3uA1 ASN 165 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.86 2v3uA1 ASN 165 HD22 -0.44 0.07 -0.02 -0.04 7.74 7.30 2v3uA1 ARG 166 H 0.12 -0.06 0.11 -0.55 8.46 8.09 2v3uA1 ARG 166 HA -0.02 0.34 0.73 -0.75 4.34 4.63 2v3uA1 ARG 166 HB2 0.05 0.05 0.08 -0.04 1.90 2.04 2v3uA1 ARG 166 HB3 0.18 -0.08 0.13 -0.04 1.80 2.00 2v3uA1 ARG 166 HG2 0.03 0.04 0.08 -0.04 1.67 1.78 2v3uA1 ARG 166 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 2v3uA1 ARG 166 HD2 0.05 -0.04 0.06 -0.04 3.22 3.25 2v3uA1 ARG 166 HD3 0.09 0.02 0.05 -0.04 3.22 3.34 2v3uA1 ASN 172 HA 0.09 -0.07 0.15 -0.75 4.76 4.18 2v3uA1 ASN 172 HB2 -0.01 0.08 0.07 -0.04 2.88 2.98 2v3uA1 ASN 172 HB3 0.07 0.18 0.04 -0.04 2.79 3.04 2v3uA1 ASN 172 HD21 -0.08 -0.09 0.10 -0.04 7.03 6.92 2v3uA1 ASN 172 HD22 -0.12 0.49 0.15 -0.04 7.74 8.23 2v3uA1 ASN 173 H 0.06 0.21 0.13 -0.55 8.53 8.38 2v3uA1 ASN 173 HA 0.21 0.10 0.87 -0.75 4.76 5.18 2v3uA1 ASN 173 HB2 0.09 -0.01 0.05 -0.04 2.88 2.97 2v3uA1 ASN 173 HB3 0.15 -0.07 0.16 -0.04 2.79 3.00 2v3uA1 ASN 173 HD21 0.20 0.52 0.11 -0.04 7.03 7.81 2v3uA1 ASN 173 HD22 0.15 -0.07 0.05 -0.04 7.74 7.83 2v3uA1 VAL 174 H 0.08 0.49 0.36 -0.55 8.24 8.62 2v3uA1 VAL 174 HA -0.06 0.25 0.79 -0.75 4.13 4.36 2v3uA1 VAL 174 HB -0.15 -0.16 0.04 -0.04 2.12 1.81 2v3uA1 VAL 174 HG13 -0.22 0.05 -0.40 -0.04 0.97 0.36 2v3uA1 VAL 174 HG23 -0.17 -0.02 -0.25 -0.04 0.95 0.47 2v3uA1 LEU 175 H -0.05 0.20 0.16 -0.55 8.37 8.13 2v3uA1 LEU 175 HA 0.00 0.11 0.64 -0.75 4.35 4.34 2v3uA1 LEU 175 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 2v3uA1 LEU 175 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 2v3uA1 LEU 175 HG -0.02 0.01 0.03 -0.04 1.64 1.61 2v3uA1 LEU 175 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 2v3uA1 LEU 175 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 2v3uA1 GLU 176 H -0.08 0.18 -0.02 -0.55 8.60 8.13 2v3uA1 GLU 176 HA -0.00 0.24 0.87 -0.75 4.29 4.64 2v3uA1 GLU 176 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.97 2v3uA1 GLU 176 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2v3uA1 GLU 176 HG2 0.10 0.28 -0.03 -0.04 2.34 2.64 2v3uA1 GLU 176 HG3 0.05 -0.09 -0.43 -0.04 2.34 1.83 2v3uA1 SER 177 H -0.08 0.25 0.18 -0.55 8.46 8.26 2v3uA1 SER 177 HA -0.42 0.08 0.30 -0.75 4.49 3.69 2v3uA1 SER 177 HB2 -0.23 0.04 0.05 -0.04 3.95 3.77 2v3uA1 SER 177 HB3 -0.62 -0.00 0.15 -0.04 3.93 3.41 2v3uA1 GLN 178 H -0.04 0.12 -0.16 -0.55 8.47 7.85 2v3uA1 GLN 178 HA -0.03 0.09 0.47 -0.75 4.36 4.13 2v3uA1 GLN 178 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 2v3uA1 GLN 178 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.01 2v3uA1 GLN 178 HG2 0.04 0.05 0.00 -0.04 2.40 2.45 2v3uA1 GLN 178 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 2v3uA1 GLN 178 HE21 0.10 0.04 -0.02 -0.04 6.97 7.06 2v3uA1 GLN 178 HE22 0.08 -0.04 0.00 -0.04 7.69 7.70 2v3uA1 ALA 179 H -0.13 0.19 -0.26 -0.55 8.40 7.65 2v3uA1 ALA 179 HA -0.10 0.10 0.37 -0.75 4.34 3.96 2v3uA1 ALA 179 HB3 -0.13 0.03 0.09 -0.04 1.41 1.36 2v3uA1 GLY 180 H -0.50 0.22 -0.25 -0.55 8.43 7.35 2v3uA1 GLY 180 HA2 -0.48 0.14 0.27 -0.51 4.01 3.43 2v3uA1 GLY 180 HA3 -1.54 0.00 0.18 -0.51 4.01 2.15 2v3uA1 ILE 181 H -0.40 0.41 -0.18 -0.55 8.25 7.53 2v3uA1 ILE 181 HA -0.11 0.04 0.33 -0.75 4.18 3.68 2v3uA1 ILE 181 HB -0.06 0.11 0.15 -0.04 1.89 2.06 2v3uA1 ILE 181 HG12 0.05 -0.00 -0.06 -0.04 1.49 1.44 2v3uA1 ILE 181 HG13 -0.04 -0.01 -0.04 -0.04 1.21 1.09 2v3uA1 ILE 181 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 2v3uA1 ILE 181 HD13 0.13 -0.04 -0.15 -0.04 0.88 0.78 2v3uA1 GLN 182 H -0.08 0.41 -0.22 -0.55 8.47 8.04 2v3uA1 GLN 182 HA 0.09 0.04 0.29 -0.75 4.36 4.02 2v3uA1 GLN 182 HB2 0.00 0.08 0.10 -0.04 2.15 2.29 2v3uA1 GLN 182 HB3 0.16 0.00 -0.01 -0.04 2.02 2.13 2v3uA1 GLN 182 HG2 0.04 0.10 0.06 -0.04 2.40 2.56 2v3uA1 GLN 182 HG3 0.05 -0.07 -0.05 -0.04 2.39 2.28 2v3uA1 GLN 182 HE21 0.20 0.02 -0.04 -0.04 6.97 7.11 2v3uA1 GLN 182 HE22 0.12 -0.05 -0.12 -0.04 7.69 7.60 2v3uA1 LYS 183 H -0.10 0.35 -0.36 -0.55 8.42 7.76 2v3uA1 LYS 183 HA -0.02 0.02 0.28 -0.75 4.32 3.85 2v3uA1 LYS 183 HB2 -0.35 0.09 0.06 -0.04 1.87 1.63 2v3uA1 LYS 183 HB3 -0.49 0.01 -0.15 -0.04 1.79 1.12 2v3uA1 LYS 183 HG2 -0.23 -0.04 -0.04 -0.04 1.46 1.10 2v3uA1 LYS 183 HG3 -0.28 0.12 -0.02 -0.04 1.46 1.25 2v3uA1 LYS 183 HD2 -0.42 -0.04 -0.14 -0.04 1.69 1.05 2v3uA1 LYS 183 HD3 -1.16 -0.02 -0.17 -0.04 1.68 0.28 2v3uA1 LYS 183 HE2 -1.32 0.04 -0.14 -0.04 2.99 1.53 2v3uA1 LYS 183 HE3 -0.35 -0.05 -0.08 -0.04 2.99 2.47 2v3uA1 VAL 184 H 0.14 0.38 -0.29 -0.55 8.24 7.92 2v3uA1 VAL 184 HA 0.25 0.13 0.30 -0.75 4.13 4.05 2v3uA1 VAL 184 HB 0.18 0.03 -0.00 -0.04 2.12 2.30 2v3uA1 VAL 184 HG13 0.25 0.00 -0.29 -0.04 0.97 0.89 2v3uA1 VAL 184 HG23 0.24 0.05 -0.17 -0.04 0.95 1.03 2v3uA1 LYS 185 H 0.12 0.32 -0.36 -0.55 8.42 7.95 2v3uA1 LYS 185 HA -0.12 0.01 0.22 -0.75 4.32 3.68 2v3uA1 LYS 185 HB2 0.12 0.02 0.05 -0.04 1.87 2.02 2v3uA1 LYS 185 HB3 -0.67 0.08 0.08 -0.04 1.79 1.23 2v3uA1 LYS 185 HG2 -0.98 0.04 -0.07 -0.04 1.46 0.40 2v3uA1 LYS 185 HG3 -0.58 -0.05 0.03 -0.04 1.46 0.82 2v3uA1 LYS 185 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 2v3uA1 LYS 185 HD3 -0.37 -0.00 -0.04 -0.04 1.68 1.23 2v3uA1 LYS 185 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2v3uA1 LYS 185 HE3 -0.22 0.05 -0.02 -0.04 2.99 2.76 2v3uA1 TYR 186 H 0.04 0.27 -0.23 -0.55 8.29 7.82 2v3uA1 TYR 186 HA 0.02 0.14 0.66 -0.75 4.56 4.63 2v3uA1 TYR 186 HB2 0.01 0.09 0.02 -0.04 3.06 3.15 2v3uA1 TYR 186 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 2v3uA1 TYR 186 HD2 0.01 0.05 -0.01 -0.04 7.15 7.16 2v3uA1 TYR 186 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.76 2v3uA1 GLY 187 H 0.11 0.34 -0.15 -0.55 8.43 8.19 2v3uA1 GLY 187 HA2 0.08 0.15 0.87 -0.51 4.01 4.60 2v3uA1 GLY 187 HA3 0.08 -0.07 0.33 -0.51 4.01 3.84 2v3uA1 ASN 188 H 0.10 0.19 0.02 -0.55 8.53 8.29 2v3uA1 ASN 188 HA 0.10 0.13 0.81 -0.75 4.76 5.05 2v3uA1 ASN 188 HB2 0.07 0.01 0.01 -0.04 2.88 2.93 2v3uA1 ASN 188 HB3 0.08 -0.02 0.25 -0.04 2.79 3.06 2v3uA1 ASN 188 HD21 0.06 0.19 0.07 -0.04 7.03 7.31 2v3uA1 ASN 188 HD22 0.07 -0.04 0.14 -0.04 7.74 7.86 2v3uA1 TYR 189 H 0.17 0.32 0.06 -0.55 8.29 8.29 2v3uA1 TYR 189 HA 0.08 0.38 0.68 -0.75 4.56 4.94 2v3uA1 TYR 189 HB2 0.05 0.00 -0.53 -0.04 3.06 2.54 2v3uA1 TYR 189 HB3 0.06 -0.07 -0.61 -0.04 2.98 2.31 2v3uA1 TYR 189 HD2 0.04 0.02 -0.21 -0.04 7.15 6.96 2v3uA1 TYR 189 HE2 0.01 -0.02 -0.17 -0.04 6.85 6.63 2v3uA1 ALA 190 H -0.44 0.58 0.30 -0.55 8.40 8.28 2v3uA1 ALA 190 HA -0.05 0.30 0.90 -0.75 4.34 4.73 2v3uA1 ALA 190 HB3 -0.08 -0.03 -0.00 -0.04 1.41 1.25 2v3uA1 PHE 191 H 0.06 0.49 0.28 -0.55 8.34 8.63 2v3uA1 PHE 191 HA -0.13 0.30 0.97 -0.75 4.62 5.01 2v3uA1 PHE 191 HB2 0.16 0.17 -0.14 -0.04 3.15 3.30 2v3uA1 PHE 191 HB3 0.01 -0.07 0.10 -0.04 3.06 3.06 2v3uA1 PHE 191 HD2 0.08 0.15 -0.10 -0.04 7.28 7.37 2v3uA1 PHE 191 HE2 -0.21 -0.09 -0.14 -0.04 7.38 6.91 2v3uA1 PHE 191 HZ -1.20 -0.16 -0.03 -0.04 7.32 5.89 2v3uA1 VAL 192 H 0.08 0.81 0.38 -0.55 8.24 8.96 2v3uA1 VAL 192 HA -0.09 0.23 0.81 -0.75 4.13 4.33 2v3uA1 VAL 192 HB 0.12 -0.05 0.05 -0.04 2.12 2.20 2v3uA1 VAL 192 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 2v3uA1 VAL 192 HG23 0.03 0.02 -0.09 -0.04 0.95 0.88 2v3uA1 TRP 193 H -0.09 0.67 0.31 -0.55 7.97 8.32 2v3uA1 TRP 193 HA -0.23 0.01 0.73 -0.75 4.62 4.37 2v3uA1 TRP 193 HB2 -1.61 0.09 -0.53 -0.04 3.23 1.14 2v3uA1 TRP 193 HB3 -0.48 0.06 -0.16 -0.04 3.23 2.61 2v3uA1 TRP 193 HD1 0.11 0.06 -0.04 -0.04 7.22 7.32 2v3uA1 TRP 193 HE1 0.20 0.02 0.07 -0.04 10.20 10.44 2v3uA1 TRP 193 HE3 -0.07 0.21 0.26 -0.04 7.59 7.96 2v3uA1 TRP 193 HZ2 0.22 0.04 0.09 -0.04 7.44 7.74 2v3uA1 TRP 193 HZ3 0.09 -0.07 0.12 -0.04 7.13 7.23 2v3uA1 TRP 193 HH2 -0.02 -0.00 0.09 -0.04 7.19 7.22 2v3uA1 ASP 194 H -1.49 0.09 0.18 -0.55 8.40 6.63 2v3uA1 ASP 194 HA -0.51 0.22 0.65 -0.75 4.63 4.23 2v3uA1 ASP 194 HB2 -0.39 -0.04 0.18 -0.04 2.71 2.42 2v3uA1 ASP 194 HB3 -0.05 -0.03 0.06 -0.04 2.70 2.64 2v3uA1 ALA 195 H -0.32 0.59 0.26 -0.55 8.40 8.38 2v3uA1 ALA 195 HA -0.05 0.07 0.37 -0.75 4.34 3.97 2v3uA1 ALA 195 HB3 -0.14 0.03 -0.15 -0.04 1.41 1.10 2v3uA1 ALA 196 H -0.00 0.07 -0.14 -0.55 8.40 7.78 2v3uA1 ALA 196 HA -0.01 0.14 0.35 -0.75 4.34 4.07 2v3uA1 ALA 196 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 2v3uA1 VAL 197 H 0.27 0.03 -0.30 -0.55 8.24 7.69 2v3uA1 VAL 197 HA 0.46 0.28 0.60 -0.75 4.13 4.72 2v3uA1 VAL 197 HB 0.32 0.05 0.12 -0.04 2.12 2.57 2v3uA1 VAL 197 HG13 0.55 0.01 -0.08 -0.04 0.97 1.41 2v3uA1 VAL 197 HG23 0.40 0.01 0.03 -0.04 0.95 1.35 2v3uA1 LEU 198 H 0.20 0.49 -0.08 -0.55 8.37 8.43 2v3uA1 LEU 198 HA 0.17 0.02 0.34 -0.75 4.35 4.12 2v3uA1 LEU 198 HB2 0.06 0.03 -0.03 -0.04 1.64 1.66 2v3uA1 LEU 198 HB3 0.04 0.03 -0.08 -0.04 1.64 1.60 2v3uA1 LEU 198 HG 0.16 0.13 -0.20 -0.04 1.64 1.69 2v3uA1 LEU 198 HD13 -0.04 -0.03 -0.32 -0.04 0.93 0.50 2v3uA1 LEU 198 HD23 0.24 -0.02 -0.15 -0.04 0.89 0.92 2v3uA1 GLU 199 H 0.18 0.67 -0.18 -0.55 8.60 8.72 2v3uA1 GLU 199 HA 0.13 0.02 0.38 -0.75 4.29 4.06 2v3uA1 GLU 199 HB2 0.25 0.00 0.06 -0.04 2.09 2.36 2v3uA1 GLU 199 HB3 0.17 0.00 -0.02 -0.04 1.99 2.10 2v3uA1 GLU 199 HG2 0.03 0.06 -0.16 -0.04 2.34 2.24 2v3uA1 GLU 199 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.25 2v3uA1 TYR 200 H 0.47 0.35 -0.27 -0.55 8.29 8.29 2v3uA1 TYR 200 HA 0.16 0.08 0.33 -0.75 4.56 4.37 2v3uA1 TYR 200 HB2 0.17 0.05 0.13 -0.04 3.06 3.37 2v3uA1 TYR 200 HB3 0.20 0.09 0.12 -0.04 2.98 3.35 2v3uA1 TYR 200 HD2 -0.09 0.07 -0.10 -0.04 7.15 6.99 2v3uA1 TYR 200 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 2v3uA1 VAL 201 H 0.29 0.48 -0.16 -0.55 8.24 8.30 2v3uA1 VAL 201 HA 0.11 0.03 0.39 -0.75 4.13 3.90 2v3uA1 VAL 201 HB 0.10 0.03 0.10 -0.04 2.12 2.31 2v3uA1 VAL 201 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 2v3uA1 VAL 201 HG23 0.24 0.00 -0.04 -0.04 0.95 1.12 2v3uA1 ALA 202 H 0.10 0.67 -0.15 -0.55 8.40 8.48 2v3uA1 ALA 202 HA 0.33 -0.05 0.30 -0.75 4.34 4.16 2v3uA1 ALA 202 HB3 0.13 0.01 -0.04 -0.04 1.41 1.47 2v3uA1 ILE 203 H 0.06 0.52 -0.18 -0.55 8.25 8.11 2v3uA1 ILE 203 HA 0.05 0.04 0.31 -0.75 4.18 3.83 2v3uA1 ILE 203 HB 0.02 -0.09 0.01 -0.04 1.89 1.80 2v3uA1 ILE 203 HG12 0.05 -0.08 -0.09 -0.04 1.49 1.34 2v3uA1 ILE 203 HG13 -0.10 0.18 0.01 -0.04 1.21 1.26 2v3uA1 ILE 203 HG23 0.08 0.05 0.01 -0.04 0.93 1.04 2v3uA1 ILE 203 HD13 -0.06 -0.02 -0.25 -0.04 0.88 0.51 2v3uA1 ASN 204 H -0.07 0.31 -0.40 -0.55 8.53 7.83 2v3uA1 ASN 204 HA -0.07 0.19 0.80 -0.75 4.76 4.92 2v3uA1 ASN 204 HB2 -0.34 0.13 0.09 -0.04 2.88 2.71 2v3uA1 ASN 204 HB3 -0.16 -0.11 0.12 -0.04 2.79 2.60 2v3uA1 ASN 204 HD21 -0.71 -0.02 -0.02 -0.04 7.03 6.24 2v3uA1 ASN 204 HD22 -1.41 0.23 0.05 -0.04 7.74 6.57 2v3uA1 ASP 205 H 0.08 0.32 -0.21 -0.55 8.40 8.03 2v3uA1 ASP 205 HA 0.09 0.07 0.44 -0.75 4.63 4.47 2v3uA1 ASP 205 HB2 0.35 0.16 0.13 -0.04 2.71 3.31 2v3uA1 ASP 205 HB3 0.08 -0.02 0.22 -0.04 2.70 2.93 2v3uA1 PRO 206 HA 0.00 0.16 0.32 -0.51 4.44 4.41 2v3uA1 PRO 206 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2v3uA1 PRO 206 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 2v3uA1 PRO 206 HG2 0.03 0.00 0.10 -0.04 2.03 2.11 2v3uA1 PRO 206 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 2v3uA1 PRO 206 HD2 0.04 0.00 0.24 -0.04 3.68 3.93 2v3uA1 PRO 206 HD3 0.05 0.23 0.28 -0.04 3.65 4.16 2v3uA1 ASP 207 H -0.04 -0.01 -0.34 -0.55 8.40 7.46 2v3uA1 ASP 207 HA -0.03 0.22 0.73 -0.75 4.63 4.80 2v3uA1 ASP 207 HB2 -0.13 -0.07 -0.03 -0.04 2.71 2.44 2v3uA1 ASP 207 HB3 -0.06 0.06 0.08 -0.04 2.70 2.74 2v3uA1 CYS 208 H -0.03 0.41 -0.28 -0.55 8.50 8.05 2v3uA1 CYS 208 HA -0.00 0.10 0.36 -0.75 4.58 4.28 2v3uA1 CYS 208 HB2 -0.01 0.11 0.04 -0.04 2.97 3.06 2v3uA1 CYS 208 HB3 0.01 -0.03 0.22 -0.04 2.97 3.13 2v3uA1 SER 209 H -0.32 -0.03 -0.14 -0.55 8.46 7.43 2v3uA1 SER 209 HA -0.22 0.19 0.34 -0.75 4.49 4.04 2v3uA1 SER 209 HB2 -1.45 -0.05 -0.01 -0.04 3.95 2.40 2v3uA1 SER 209 HB3 -0.55 0.10 0.13 -0.04 3.93 3.57 2v3uA1 PHE 210 H -0.05 0.10 -0.32 -0.55 8.34 7.52 2v3uA1 PHE 210 HA -0.01 0.31 1.05 -0.75 4.62 5.22 2v3uA1 PHE 210 HB2 0.03 -0.06 -0.06 -0.04 3.15 3.02 2v3uA1 PHE 210 HB3 -0.02 0.05 0.05 -0.04 3.06 3.10 2v3uA1 PHE 210 HD2 -0.00 0.10 -0.23 -0.04 7.28 7.11 2v3uA1 PHE 210 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.15 2v3uA1 PHE 210 HZ -0.07 0.01 -0.09 -0.04 7.32 7.14 2v3uA1 TYR 211 H -0.10 0.62 0.32 -0.55 8.29 8.59 2v3uA1 TYR 211 HA 0.11 0.10 0.26 -0.75 4.56 4.27 2v3uA1 TYR 211 HB2 0.05 -0.01 0.17 -0.04 3.06 3.22 2v3uA1 TYR 211 HB3 0.06 0.10 0.10 -0.04 2.98 3.20 2v3uA1 TYR 211 HD2 0.04 0.04 -0.26 -0.04 7.15 6.94 2v3uA1 TYR 211 HE2 0.02 0.09 -0.14 -0.04 6.85 6.78 2v3uA1 THR 212 H 0.21 0.23 0.17 -0.55 8.28 8.34 2v3uA1 THR 212 HA -0.04 0.37 1.15 -0.75 4.39 5.12 2v3uA1 THR 212 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 2v3uA1 THR 212 HG23 0.05 -0.03 -0.29 -0.04 1.22 0.91 2v3uA1 VAL 213 H -0.00 0.39 0.30 -0.55 8.24 8.38 2v3uA1 VAL 213 HA 0.06 0.25 0.70 -0.75 4.13 4.38 2v3uA1 VAL 213 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 2v3uA1 VAL 213 HG13 0.21 0.04 -0.27 -0.04 0.97 0.91 2v3uA1 VAL 213 HG23 -0.00 -0.05 -0.35 -0.04 0.95 0.51 2v3uA1 GLY 214 H -0.01 0.30 0.08 -0.55 8.43 8.26 2v3uA1 GLY 214 HA2 -0.05 -0.04 0.15 -0.51 4.01 3.56 2v3uA1 GLY 214 HA3 -0.05 0.22 0.74 -0.51 4.01 4.40 2v3uA1 ALA 218 HA -0.09 0.07 0.27 -0.75 4.34 3.83 2v3uA1 ALA 218 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2v3uA1 ASP 219 H -0.07 0.13 0.20 -0.55 8.40 8.12 2v3uA1 ASP 219 HA -0.05 0.13 0.68 -0.75 4.63 4.63 2v3uA1 ASP 219 HB2 -0.05 -0.06 0.16 -0.04 2.71 2.72 2v3uA1 ASP 219 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.65 2v3uA1 ARG 220 H -0.07 0.13 0.04 -0.55 8.46 8.01 2v3uA1 ARG 220 HA -0.15 0.24 0.82 -0.75 4.34 4.50 2v3uA1 ARG 220 HB2 -0.06 -0.09 0.03 -0.04 1.90 1.74 2v3uA1 ARG 220 HB3 -0.32 0.03 0.11 -0.04 1.80 1.57 2v3uA1 ARG 220 HG2 -0.20 0.12 0.14 -0.04 1.67 1.69 2v3uA1 ARG 220 HG3 -0.15 0.01 -0.20 -0.04 1.67 1.29 2v3uA1 ARG 220 HD2 -0.30 -0.07 -0.04 -0.04 3.22 2.77 2v3uA1 ARG 220 HD3 -0.32 -0.02 -0.01 -0.04 3.22 2.82 2v3uA1 GLY 221 H -0.28 0.24 0.21 -0.55 8.43 8.05 2v3uA1 GLY 221 HA2 -0.22 0.10 1.05 -0.51 4.01 4.42 2v3uA1 GLY 221 HA3 -0.17 0.09 0.32 -0.51 4.01 3.74 2v3uA1 TYR 222 H -0.17 0.59 0.18 -0.55 8.29 8.35 2v3uA1 TYR 222 HA -0.30 0.22 0.75 -0.75 4.56 4.49 2v3uA1 TYR 222 HB2 -0.45 -0.03 0.07 -0.04 3.06 2.61 2v3uA1 TYR 222 HB3 -0.45 0.03 -0.07 -0.04 2.98 2.46 2v3uA1 TYR 222 HD2 -0.15 0.02 -0.46 -0.04 7.15 6.51 2v3uA1 TYR 222 HE2 -0.17 0.10 -0.10 -0.04 6.85 6.64 2v3uA1 GLY 223 H 0.02 0.63 0.26 -0.55 8.43 8.80 2v3uA1 GLY 223 HA2 0.22 0.18 0.76 -0.51 4.01 4.65 2v3uA1 GLY 223 HA3 0.15 0.08 0.12 -0.51 4.01 3.85 2v3uA1 ILE 224 H 0.33 0.20 0.14 -0.55 8.25 8.36 2v3uA1 ILE 224 HA 0.20 0.22 0.97 -0.75 4.18 4.81 2v3uA1 ILE 224 HB 0.22 -0.06 0.11 -0.04 1.89 2.12 2v3uA1 ILE 224 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.44 2v3uA1 ILE 224 HG13 0.15 -0.07 -0.08 -0.04 1.21 1.17 2v3uA1 ILE 224 HG23 0.11 0.04 -0.12 -0.04 0.93 0.92 2v3uA1 ILE 224 HD13 -0.24 0.01 -0.08 -0.04 0.88 0.53 2v3uA1 ALA 225 H 0.02 0.53 0.26 -0.55 8.40 8.66 2v3uA1 ALA 225 HA -0.44 0.22 0.72 -0.75 4.34 4.09 2v3uA1 ALA 225 HB3 -0.42 -0.03 -0.08 -0.04 1.41 0.84 2v3uA1 LEU 226 H -0.24 0.73 0.36 -0.55 8.37 8.68 2v3uA1 LEU 226 HA -0.10 0.25 0.87 -0.75 4.35 4.62 2v3uA1 LEU 226 HB2 -0.09 0.00 0.06 -0.04 1.64 1.57 2v3uA1 LEU 226 HB3 -0.07 0.01 0.17 -0.04 1.64 1.70 2v3uA1 LEU 226 HG -0.01 -0.06 -0.71 -0.04 1.64 0.81 2v3uA1 LEU 226 HD13 -0.08 -0.03 -0.21 -0.04 0.93 0.56 2v3uA1 LEU 226 HD23 -0.09 0.04 0.03 -0.04 0.89 0.83 2v3uA1 GLN 227 H -0.07 0.25 0.18 -0.55 8.47 8.28 2v3uA1 GLN 227 HA -0.09 0.08 0.55 -0.75 4.36 4.15 2v3uA1 GLN 227 HB2 -0.05 -0.09 0.15 -0.04 2.15 2.12 2v3uA1 GLN 227 HB3 -0.04 0.12 0.11 -0.04 2.02 2.16 2v3uA1 GLN 227 HG2 -0.05 0.24 0.20 -0.04 2.40 2.75 2v3uA1 GLN 227 HG3 -0.04 -0.01 0.21 -0.04 2.39 2.51 2v3uA1 GLN 227 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 2v3uA1 GLN 227 HE22 -0.00 0.62 0.17 -0.04 7.69 8.43 2v3uA1 HIS 228 H 0.00 0.25 0.20 -0.55 8.41 8.32 2v3uA1 HIS 228 HA -0.10 -0.05 0.42 -0.75 4.63 4.15 2v3uA1 HIS 228 HB2 -0.11 0.10 -0.06 -0.04 3.26 3.16 2v3uA1 HIS 228 HB3 -0.08 0.03 0.11 -0.04 3.20 3.21 2v3uA1 HIS 228 HD2 -0.04 -0.00 -0.08 -0.04 6.97 6.80 2v3uA1 HIS 228 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2v3uA1 GLY 229 H -0.37 0.10 0.17 -0.55 8.43 7.79 2v3uA1 GLY 229 HA2 -0.36 -0.01 0.30 -0.51 4.01 3.44 2v3uA1 GLY 229 HA3 -0.32 0.13 0.46 -0.51 4.01 3.77 2v3uA1 SER 230 H -0.13 0.45 -0.18 -0.55 8.46 8.05 2v3uA1 SER 230 HA -0.12 0.14 0.30 -0.75 4.49 4.06 2v3uA1 SER 230 HB2 -0.06 0.13 0.13 -0.04 3.95 4.11 2v3uA1 SER 230 HB3 -0.08 -0.07 0.12 -0.04 3.93 3.85 2v3uA1 PRO 231 HA -0.16 0.11 0.58 -0.51 4.44 4.46 2v3uA1 PRO 231 HB2 -0.26 0.02 0.12 -0.04 2.28 2.12 2v3uA1 PRO 231 HB3 -0.17 0.07 0.15 -0.04 2.02 2.03 2v3uA1 PRO 231 HG2 -0.44 0.03 0.04 -0.04 2.03 1.61 2v3uA1 PRO 231 HG3 -0.21 0.08 0.09 -0.04 2.03 1.95 2v3uA1 PRO 231 HD2 -0.22 0.06 0.21 -0.04 3.68 3.69 2v3uA1 PRO 231 HD3 -0.16 0.25 0.21 -0.04 3.65 3.91 2v3uA1 TYR 232 H -0.21 0.10 -0.42 -0.55 8.29 7.21 2v3uA1 TYR 232 HA -0.38 0.17 0.71 -0.75 4.56 4.31 2v3uA1 TYR 232 HB2 -0.54 0.03 -0.00 -0.04 3.06 2.50 2v3uA1 TYR 232 HB3 -1.73 -0.02 -0.04 -0.04 2.98 1.16 2v3uA1 TYR 232 HD2 -0.25 -0.01 0.01 -0.04 7.15 6.87 2v3uA1 TYR 232 HE2 -0.04 0.04 -0.02 -0.04 6.85 6.78 2v3uA1 ARG 233 H -0.14 0.41 -0.22 -0.55 8.46 7.96 2v3uA1 ARG 233 HA -0.05 0.04 0.16 -0.75 4.34 3.74 2v3uA1 ARG 233 HB2 -0.06 0.05 -0.00 -0.04 1.90 1.85 2v3uA1 ARG 233 HB3 -0.04 0.05 0.05 -0.04 1.80 1.81 2v3uA1 ARG 233 HG2 0.05 -0.10 -0.23 -0.04 1.67 1.34 2v3uA1 ARG 233 HG3 0.04 -0.01 -0.44 -0.04 1.67 1.22 2v3uA1 ARG 233 HD2 0.05 0.23 -0.09 -0.04 3.22 3.37 2v3uA1 ARG 233 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.02 2v3uA1 ASP 234 H -0.03 0.21 -0.14 -0.55 8.40 7.89 2v3uA1 ASP 234 HA 0.05 0.05 0.38 -0.75 4.63 4.36 2v3uA1 ASP 234 HB2 -0.01 0.06 0.06 -0.04 2.71 2.78 2v3uA1 ASP 234 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 2v3uA1 VAL 235 H 0.03 0.16 -0.38 -0.55 8.24 7.50 2v3uA1 VAL 235 HA 0.17 0.06 0.31 -0.75 4.13 3.91 2v3uA1 VAL 235 HB 0.16 0.06 0.13 -0.04 2.12 2.42 2v3uA1 VAL 235 HG13 0.31 0.01 -0.05 -0.04 0.97 1.20 2v3uA1 VAL 235 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2v3uA1 PHE 236 H 0.25 0.71 -0.03 -0.55 8.34 8.72 2v3uA1 PHE 236 HA 0.12 0.02 0.46 -0.75 4.62 4.47 2v3uA1 PHE 236 HB2 0.09 0.12 0.15 -0.04 3.15 3.46 2v3uA1 PHE 236 HB3 0.06 -0.08 -0.01 -0.04 3.06 2.99 2v3uA1 PHE 236 HD2 0.11 -0.06 -0.09 -0.04 7.28 7.20 2v3uA1 PHE 236 HE2 0.07 0.02 -0.07 -0.04 7.38 7.35 2v3uA1 PHE 236 HZ -0.50 0.01 -0.09 -0.04 7.32 6.71 2v3uA1 SER 237 H 0.20 0.63 -0.12 -0.55 8.46 8.63 2v3uA1 SER 237 HA 0.13 -0.01 0.33 -0.75 4.49 4.19 2v3uA1 SER 237 HB2 0.10 0.14 0.18 -0.04 3.95 4.32 2v3uA1 SER 237 HB3 0.09 -0.04 0.07 -0.04 3.93 4.01 2v3uA1 GLN 238 H 0.12 0.64 -0.13 -0.55 8.47 8.55 2v3uA1 GLN 238 HA 0.06 -0.02 0.53 -0.75 4.36 4.18 2v3uA1 GLN 238 HB2 0.08 0.00 0.13 -0.04 2.15 2.32 2v3uA1 GLN 238 HB3 0.12 0.17 0.19 -0.04 2.02 2.46 2v3uA1 GLN 238 HG2 0.03 0.00 -0.26 -0.04 2.40 2.13 2v3uA1 GLN 238 HG3 0.04 -0.06 0.04 -0.04 2.39 2.37 2v3uA1 GLN 238 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.03 2v3uA1 GLN 238 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 2v3uA1 ARG 239 H 0.09 0.50 -0.12 -0.55 8.46 8.37 2v3uA1 ARG 239 HA -0.15 0.01 0.41 -0.75 4.34 3.85 2v3uA1 ARG 239 HB2 -0.14 0.07 0.11 -0.04 1.90 1.91 2v3uA1 ARG 239 HB3 -0.03 0.05 0.14 -0.04 1.80 1.91 2v3uA1 ARG 239 HG2 -0.31 0.04 -0.05 -0.04 1.67 1.30 2v3uA1 ARG 239 HG3 -0.19 -0.06 -0.12 -0.04 1.67 1.26 2v3uA1 ARG 239 HD2 -0.33 -0.08 0.10 -0.04 3.22 2.88 2v3uA1 ARG 239 HD3 -1.14 0.04 0.01 -0.04 3.22 2.09 2v3uA1 ILE 240 H 0.03 0.75 -0.01 -0.55 8.25 8.47 2v3uA1 ILE 240 HA -0.00 -0.03 0.47 -0.75 4.18 3.87 2v3uA1 ILE 240 HB 0.09 0.08 0.13 -0.04 1.89 2.14 2v3uA1 ILE 240 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 2v3uA1 ILE 240 HG13 -0.03 0.04 0.02 -0.04 1.21 1.20 2v3uA1 ILE 240 HG23 0.14 0.00 -0.24 -0.04 0.93 0.79 2v3uA1 ILE 240 HD13 0.12 0.00 -0.15 -0.04 0.88 0.81 2v3uA1 LEU 241 H 0.04 0.62 -0.07 -0.55 8.37 8.43 2v3uA1 LEU 241 HA 0.04 -0.01 0.47 -0.75 4.35 4.10 2v3uA1 LEU 241 HB2 0.03 0.17 0.16 -0.04 1.64 1.96 2v3uA1 LEU 241 HB3 0.03 -0.06 0.05 -0.04 1.64 1.61 2v3uA1 LEU 241 HG 0.05 0.13 0.12 -0.04 1.64 1.91 2v3uA1 LEU 241 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2v3uA1 LEU 241 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 2v3uA1 GLU 242 H -0.01 0.52 -0.20 -0.55 8.60 8.37 2v3uA1 GLU 242 HA -0.00 0.00 0.50 -0.75 4.29 4.03 2v3uA1 GLU 242 HB2 -0.07 0.15 0.23 -0.04 2.09 2.36 2v3uA1 GLU 242 HB3 -0.06 -0.04 0.01 -0.04 1.99 1.86 2v3uA1 GLU 242 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.29 2v3uA1 GLU 242 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 2v3uA1 LEU 243 H -0.02 0.63 -0.07 -0.55 8.37 8.36 2v3uA1 LEU 243 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 2v3uA1 LEU 243 HB2 0.01 0.20 0.22 -0.04 1.64 2.03 2v3uA1 LEU 243 HB3 0.03 -0.15 -0.01 -0.04 1.64 1.48 2v3uA1 LEU 243 HG -0.07 0.14 0.03 -0.04 1.64 1.70 2v3uA1 LEU 243 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2v3uA1 LEU 243 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2v3uA1 GLN 244 H 0.04 0.61 -0.12 -0.55 8.47 8.46 2v3uA1 GLN 244 HA 0.07 -0.12 0.52 -0.75 4.36 4.07 2v3uA1 GLN 244 HB2 0.05 0.14 0.19 -0.04 2.15 2.49 2v3uA1 GLN 244 HB3 0.05 -0.04 0.01 -0.04 2.02 2.01 2v3uA1 GLN 244 HG2 0.11 -0.07 0.02 -0.04 2.40 2.41 2v3uA1 GLN 244 HG3 0.09 0.17 0.09 -0.04 2.39 2.70 2v3uA1 GLN 244 HE21 0.10 0.09 -0.13 -0.04 6.97 6.98 2v3uA1 GLN 244 HE22 0.14 0.01 -0.16 -0.04 7.69 7.64 2v3uA1 GLN 245 H 0.02 0.66 -0.01 -0.55 8.47 8.60 2v3uA1 GLN 245 HA 0.02 0.01 0.39 -0.75 4.36 4.03 2v3uA1 GLN 245 HB2 0.01 0.09 0.23 -0.04 2.15 2.44 2v3uA1 GLN 245 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 2v3uA1 GLN 245 HG2 0.01 -0.05 0.06 -0.04 2.40 2.39 2v3uA1 GLN 245 HG3 0.02 -0.01 0.09 -0.04 2.39 2.45 2v3uA1 GLN 245 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2v3uA1 GLN 245 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 2v3uA1 SER 246 H 0.01 0.52 -0.14 -0.55 8.46 8.30 2v3uA1 SER 246 HA 0.01 0.09 0.43 -0.75 4.49 4.27 2v3uA1 SER 246 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2v3uA1 SER 246 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 2v3uA1 GLY 247 H 0.03 0.41 -0.46 -0.55 8.43 7.86 2v3uA1 GLY 247 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 2v3uA1 GLY 247 HA3 0.02 0.18 0.78 -0.51 4.01 4.48 2v3uA1 ASP 248 H 0.03 0.24 -0.08 -0.55 8.40 8.04 2v3uA1 ASP 248 HA 0.05 0.08 0.39 -0.75 4.63 4.40 2v3uA1 ASP 248 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 2v3uA1 ASP 248 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 2v3uA1 MET 249 H 0.08 0.57 -0.11 -0.55 8.47 8.47 2v3uA1 MET 249 HA 0.20 0.05 0.33 -0.75 4.52 4.34 2v3uA1 MET 249 HB2 0.12 -0.02 -0.22 -0.04 2.15 1.99 2v3uA1 MET 249 HB3 0.14 0.02 -0.00 -0.04 2.03 2.14 2v3uA1 MET 249 HG2 0.27 0.14 0.05 -0.04 2.63 3.05 2v3uA1 MET 249 HG3 0.38 -0.07 0.01 -0.04 2.56 2.85 2v3uA1 MET 249 HE3 0.09 -0.00 0.05 -0.04 2.10 2.20 2v3uA1 ASP 250 H 0.09 0.14 -0.36 -0.55 8.40 7.73 2v3uA1 ASP 250 HA 0.11 0.02 0.44 -0.75 4.63 4.44 2v3uA1 ASP 250 HB2 0.05 0.17 0.13 -0.04 2.71 3.01 2v3uA1 ASP 250 HB3 0.04 0.00 0.04 -0.04 2.70 2.74 2v3uA1 ILE 251 H 0.10 0.41 -0.19 -0.55 8.25 8.02 2v3uA1 ILE 251 HA 0.11 0.03 0.47 -0.75 4.18 4.03 2v3uA1 ILE 251 HB 0.08 0.13 0.20 -0.04 1.89 2.26 2v3uA1 ILE 251 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2v3uA1 ILE 251 HG13 0.04 0.17 0.06 -0.04 1.21 1.43 2v3uA1 ILE 251 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 2v3uA1 ILE 251 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2v3uA1 LEU 252 H 0.20 0.49 -0.14 -0.55 8.37 8.38 2v3uA1 LEU 252 HA 0.26 0.02 0.40 -0.75 4.35 4.27 2v3uA1 LEU 252 HB2 0.52 0.16 0.17 -0.04 1.64 2.45 2v3uA1 LEU 252 HB3 0.61 -0.08 0.01 -0.04 1.64 2.14 2v3uA1 LEU 252 HG 0.17 0.23 0.03 -0.04 1.64 2.03 2v3uA1 LEU 252 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.84 2v3uA1 LEU 252 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 2v3uA1 LYS 253 H 0.28 0.52 -0.12 -0.55 8.42 8.54 2v3uA1 LYS 253 HA 0.14 -0.05 0.43 -0.75 4.32 4.09 2v3uA1 LYS 253 HB2 0.09 0.12 0.18 -0.04 1.87 2.23 2v3uA1 LYS 253 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2v3uA1 LYS 253 HG2 -0.55 -0.10 0.03 -0.04 1.46 0.81 2v3uA1 LYS 253 HG3 0.07 0.14 0.07 -0.04 1.46 1.70 2v3uA1 LYS 253 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2v3uA1 LYS 253 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 2v3uA1 LYS 253 HE2 -0.24 0.01 0.01 -0.04 2.99 2.73 2v3uA1 LYS 253 HE3 -0.20 -0.09 0.03 -0.04 2.99 2.68 2v3uA1 HIS 254 H 0.24 0.60 -0.11 -0.55 8.41 8.60 2v3uA1 HIS 254 HA 0.11 0.07 0.22 -0.75 4.63 4.28 2v3uA1 HIS 254 HB2 0.05 -0.03 0.11 -0.04 3.26 3.35 2v3uA1 HIS 254 HB3 0.04 0.12 0.15 -0.04 3.20 3.47 2v3uA1 HIS 254 HD2 -0.02 0.02 -0.10 -0.04 6.97 6.82 2v3uA1 HIS 254 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2v3uA1 LYS 255 H 0.02 0.39 -0.40 -0.55 8.42 7.87 2v3uA1 LYS 255 HA -0.40 0.01 0.42 -0.75 4.32 3.59 2v3uA1 LYS 255 HB2 -0.19 0.03 0.11 -0.04 1.87 1.78 2v3uA1 LYS 255 HB3 -0.43 0.16 0.14 -0.04 1.79 1.61 2v3uA1 LYS 255 HG2 -1.36 -0.01 -0.13 -0.04 1.46 -0.08 2v3uA1 LYS 255 HG3 -0.48 -0.02 0.03 -0.04 1.46 0.95 2v3uA1 LYS 255 HD2 -0.16 -0.00 -0.01 -0.04 1.69 1.48 2v3uA1 LYS 255 HD3 -0.30 -0.03 -0.03 -0.04 1.68 1.28 2v3uA1 LYS 255 HE2 -0.87 -0.00 -0.04 -0.04 2.99 2.03 2v3uA1 LYS 255 HE3 -0.26 0.01 -0.02 -0.04 2.99 2.69 2v3uA1 TRP 256 H -0.01 0.34 -0.18 -0.55 7.97 7.57 2v3uA1 TRP 256 HA -0.29 0.15 0.76 -0.75 4.62 4.49 2v3uA1 TRP 256 HB2 -0.84 0.02 0.08 -0.04 3.23 2.45 2v3uA1 TRP 256 HB3 -1.07 -0.09 0.13 -0.04 3.23 2.15 2v3uA1 TRP 256 HD1 0.14 0.26 0.03 -0.04 7.22 7.61 2v3uA1 TRP 256 HE1 0.05 0.00 -0.14 -0.04 10.20 10.08 2v3uA1 TRP 256 HE3 -0.31 0.03 0.06 -0.04 7.59 7.33 2v3uA1 TRP 256 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 2v3uA1 TRP 256 HZ3 -0.09 0.01 -0.06 -0.04 7.13 6.95 2v3uA1 TRP 256 HH2 -0.04 0.00 -0.07 -0.04 7.19 7.05 2v3uA1 TRP 257 H 0.20 0.56 -0.10 -0.55 7.97 8.09 2v3uA1 TRP 257 HA 0.11 0.14 0.62 -0.75 4.62 4.73 2v3uA1 TRP 257 HB2 -0.04 0.03 0.07 -0.04 3.23 3.25 2v3uA1 TRP 257 HB3 0.01 -0.07 0.09 -0.04 3.23 3.22 2v3uA1 TRP 257 HD1 0.11 -0.02 -0.02 -0.04 7.22 7.25 2v3uA1 TRP 257 HE1 0.03 0.38 0.10 -0.04 10.20 10.67 2v3uA1 TRP 257 HE3 -0.25 0.23 0.05 -0.04 7.59 7.58 2v3uA1 TRP 257 HZ2 -0.83 -0.10 -0.14 -0.04 7.44 6.33 2v3uA1 TRP 257 HZ3 -1.53 -0.01 -0.04 -0.04 7.13 5.51 2v3uA1 TRP 257 HH2 -1.54 -0.10 -0.11 -0.04 7.19 5.40 2v3uA1 PRO 258 HA -0.05 0.03 0.59 -0.51 4.44 4.50 2v3uA1 PRO 258 HB2 -0.11 -0.05 0.10 -0.04 2.28 2.17 2v3uA1 PRO 258 HB3 -0.37 0.18 0.12 -0.04 2.02 1.90 2v3uA1 PRO 258 HG2 -0.06 -0.05 0.11 -0.04 2.03 1.99 2v3uA1 PRO 258 HG3 -0.15 0.09 0.03 -0.04 2.03 1.96 2v3uA1 PRO 258 HD2 0.03 0.06 -0.21 -0.04 3.68 3.52 2v3uA1 PRO 258 HD3 -0.10 0.12 -0.60 -0.04 3.65 3.04 2v3uA1 LYS 259 H 0.12 0.18 0.04 -0.55 8.42 8.20 2v3uA1 LYS 259 HA 0.09 0.05 0.04 -0.75 4.32 3.75 2v3uA1 LYS 259 HB2 0.10 0.03 0.10 -0.04 1.87 2.06 2v3uA1 LYS 259 HB3 0.08 -0.03 0.08 -0.04 1.79 1.87 2v3uA1 LYS 259 HG2 0.14 -0.03 -0.07 -0.04 1.46 1.45 2v3uA1 LYS 259 HG3 0.12 -0.02 -0.11 -0.04 1.46 1.41 2v3uA1 LYS 259 HD2 0.16 0.07 -0.76 -0.04 1.69 1.12 2v3uA1 LYS 259 HD3 0.34 -0.00 -0.35 -0.04 1.68 1.64 2v3uA1 LYS 259 HE2 0.55 -0.08 -0.18 -0.04 2.99 3.24 2v3uA1 LYS 259 HE3 0.20 0.02 -0.21 -0.04 2.99 2.96 2v3uA1 ASN 260 H 0.03 0.38 0.20 -0.55 8.53 8.59 2v3uA1 ASN 260 HA 0.03 0.13 0.75 -0.75 4.76 4.91 2v3uA1 ASN 260 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 2v3uA1 ASN 260 HB3 0.02 -0.04 -0.17 -0.04 2.79 2.56 2v3uA1 ASN 260 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 2v3uA1 ASN 260 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 2v3uA1 GLY 261 H 0.03 0.13 -0.17 -0.55 8.43 7.88 2v3uA1 GLY 261 HA2 0.01 0.31 0.58 -0.51 4.01 4.41 2v3uA1 GLY 261 HA3 0.03 0.01 0.18 -0.51 4.01 3.72