============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 8 0.840 29.808 41.255 46.593 -99.200 -91.000 PHE 13 1.000 20.812 36.533 42.132 -99.200 -91.000 HIS 17 0.900 23.104 50.393 44.990 -99.200 -91.000 TYR 30 0.840 -4.608 47.184 53.890 -99.200 -91.000 HIS 37 0.900 -0.982 49.109 50.182 -99.200 -91.000 TYR 41 0.840 8.118 49.999 51.124 -99.200 -91.000 TYR 42 0.840 8.792 45.624 48.923 -99.200 -91.000 PHE 51 1.000 19.675 41.173 48.009 -99.200 -91.000 TYR 66 0.840 4.660 41.658 65.095 -99.200 -91.000 TRP 73 1.040 -0.570 30.122 53.899 -99.200 -91.000 TRP6 73 1.020 -0.352 32.166 55.109 -99.200 -91.000 HIS 77 0.900 -1.063 34.488 51.168 -99.200 -91.000 TRP 81 1.040 4.258 38.114 47.947 -99.200 -91.000 TRP6 81 1.020 5.467 40.045 48.734 -99.200 -91.000 HIS 89 0.900 12.308 40.635 38.994 -99.200 -91.000 PHE 95 1.000 11.069 42.407 45.705 -99.200 -91.000 PHE 96 1.000 17.987 36.503 46.979 -99.200 -91.000 TRP 100 1.040 7.491 36.424 59.230 -99.200 -91.000 TRP6 100 1.020 7.450 38.155 60.865 -99.200 -91.000 HIS 101 0.900 5.534 29.535 62.447 -99.200 -91.000 PHE 110 1.000 -2.082 38.851 65.417 -99.200 -91.000 PHE 139 1.000 4.207 39.119 72.733 -99.200 -91.000 PHE 157 1.000 10.365 28.780 57.816 -99.200 -91.000 PHE 169 1.000 9.272 37.833 46.047 -99.200 -91.000 HIS 175 0.900 13.275 37.208 60.515 -99.200 -91.000 TYR 180 0.840 9.928 37.806 64.958 -99.200 -91.000 PHE 185 1.000 12.523 24.480 66.919 -99.200 -91.000 TYR 197 0.840 14.161 18.670 65.254 -99.200 -91.000 PHE 207 1.000 12.681 24.832 62.896 -99.200 -91.000 PHE 231 1.000 27.192 38.140 68.087 -99.200 -91.000 TYR 234 0.840 12.014 42.556 68.553 -99.200 -91.000 TYR 248 0.840 26.935 23.910 64.982 -99.200 -91.000 TYR 256 0.840 23.347 22.526 55.054 -99.200 -91.000 TYR 260 0.840 21.581 36.947 51.567 -99.200 -91.000 HIS 262 0.900 20.774 40.802 56.096 -99.200 -91.000 HIS 269 0.900 37.784 39.444 68.742 -99.200 -91.000 PHE 278 1.000 28.158 32.234 54.025 -99.200 -91.000 PHE 282 1.000 28.954 38.542 57.642 -99.200 -91.000 PHE 288 1.000 26.874 48.528 59.167 -99.200 -91.000 TYR 307 0.840 23.000 51.700 54.987 -99.200 -91.000 TRP 310 1.040 19.725 56.637 58.318 -99.200 -91.000 TRP6 310 1.020 18.641 58.653 58.816 -99.200 -91.000 PHE 311 1.000 17.096 51.592 50.106 -99.200 -91.000 PHE 321 1.000 23.626 56.124 52.500 -99.200 -91.000 TYR 330 0.840 14.809 57.051 61.857 -99.200 -91.000 PHE 335 1.000 10.064 53.555 61.543 -99.200 -91.000 TYR 336 0.840 6.721 48.604 63.323 -99.200 -91.000 TYR 344 0.840 3.998 50.922 52.077 -99.200 -91.000 TYR 347 0.840 9.284 58.197 55.018 -99.200 -91.000 PHE 349 1.000 11.692 58.764 44.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vjiA1 SER 9 HA 0.00 -0.05 0.16 -0.75 4.49 3.85 1vjiA1 SER 9 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1vjiA1 SER 9 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 1vjiA1 VAL 10 H 0.00 0.24 0.05 -0.55 8.24 7.98 1vjiA1 VAL 10 HA -0.01 0.10 0.52 -0.75 4.13 3.98 1vjiA1 VAL 10 HB -0.01 0.05 0.18 -0.04 2.12 2.29 1vjiA1 VAL 10 HG13 -0.04 -0.05 -0.05 -0.04 0.97 0.79 1vjiA1 VAL 10 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1vjiA1 PRO 11 HA 0.02 0.15 0.29 -0.51 4.44 4.39 1vjiA1 PRO 11 HB2 0.00 -0.02 0.18 -0.04 2.28 2.39 1vjiA1 PRO 11 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1vjiA1 PRO 11 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 1vjiA1 PRO 11 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 1vjiA1 PRO 11 HD2 -0.02 -0.04 0.24 -0.04 3.68 3.81 1vjiA1 PRO 11 HD3 -0.01 0.36 0.37 -0.04 3.65 4.33 1vjiA1 LEU 12 H -0.01 0.04 -0.15 -0.55 8.37 7.70 1vjiA1 LEU 12 HA 0.03 0.15 0.42 -0.75 4.35 4.19 1vjiA1 LEU 12 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1vjiA1 LEU 12 HB3 0.04 -0.00 -0.13 -0.04 1.64 1.51 1vjiA1 LEU 12 HG -0.01 -0.00 -0.36 -0.04 1.64 1.23 1vjiA1 LEU 12 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.69 1vjiA1 LEU 12 HD23 0.10 0.01 -0.14 -0.04 0.89 0.82 1vjiA1 LEU 13 H 0.02 0.34 -0.39 -0.55 8.37 7.79 1vjiA1 LEU 13 HA 0.10 0.03 0.74 -0.75 4.35 4.46 1vjiA1 LEU 13 HB2 0.01 -0.00 0.12 -0.04 1.64 1.72 1vjiA1 LEU 13 HB3 0.02 0.05 0.24 -0.04 1.64 1.91 1vjiA1 LEU 13 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 1vjiA1 LEU 13 HD13 -0.10 0.02 -0.03 -0.04 0.93 0.79 1vjiA1 LEU 13 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.58 1vjiA1 THR 14 H 0.06 0.23 -0.52 -0.55 8.28 7.50 1vjiA1 THR 14 HA 0.06 0.11 0.74 -0.75 4.39 4.54 1vjiA1 THR 14 HB 0.06 0.03 0.05 -0.04 4.32 4.42 1vjiA1 THR 14 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1vjiA1 PRO 15 HA 0.09 0.10 0.10 -0.51 4.44 4.21 1vjiA1 PRO 15 HB2 0.04 -0.12 -0.01 -0.04 2.28 2.15 1vjiA1 PRO 15 HB3 0.04 0.08 0.11 -0.04 2.02 2.20 1vjiA1 PRO 15 HG2 0.04 -0.09 0.09 -0.04 2.03 2.03 1vjiA1 PRO 15 HG3 0.06 0.27 0.15 -0.04 2.03 2.48 1vjiA1 PRO 15 HD2 0.05 -0.01 0.19 -0.04 3.68 3.87 1vjiA1 PRO 15 HD3 0.06 0.21 0.30 -0.04 3.65 4.18 1vjiA1 TYR 16 H 0.10 0.65 0.24 -0.55 8.29 8.72 1vjiA1 TYR 16 HA 0.01 0.10 0.71 -0.75 4.56 4.62 1vjiA1 TYR 16 HB2 0.01 0.19 -0.26 -0.04 3.06 2.96 1vjiA1 TYR 16 HB3 -0.01 -0.04 -0.14 -0.04 2.98 2.74 1vjiA1 TYR 16 HD2 -0.01 0.00 -0.16 -0.04 7.15 6.94 1vjiA1 TYR 16 HE2 0.01 -0.06 -0.10 -0.04 6.85 6.66 1vjiA1 LYS 17 H -0.74 0.17 0.10 -0.55 8.42 7.39 1vjiA1 LYS 17 HA -0.19 0.21 0.96 -0.75 4.32 4.55 1vjiA1 LYS 17 HB2 -0.18 -0.06 0.02 -0.04 1.87 1.61 1vjiA1 LYS 17 HB3 -0.28 -0.04 0.17 -0.04 1.79 1.60 1vjiA1 LYS 17 HG2 -0.12 -0.01 -0.06 -0.04 1.46 1.23 1vjiA1 LYS 17 HG3 -0.11 0.22 -0.21 -0.04 1.46 1.31 1vjiA1 LYS 17 HD2 -0.07 -0.04 -0.10 -0.04 1.69 1.44 1vjiA1 LYS 17 HD3 -0.07 -0.08 -0.07 -0.04 1.68 1.42 1vjiA1 LYS 17 HE2 -0.05 0.02 -0.39 -0.04 2.99 2.53 1vjiA1 LYS 17 HE3 -0.05 -0.08 -0.11 -0.04 2.99 2.71 1vjiA1 MET 18 H -0.05 0.50 0.14 -0.55 8.47 8.51 1vjiA1 MET 18 HA 0.04 0.09 0.79 -0.75 4.52 4.69 1vjiA1 MET 18 HB2 0.15 0.01 -0.07 -0.04 2.15 2.20 1vjiA1 MET 18 HB3 0.05 -0.00 0.11 -0.04 2.03 2.15 1vjiA1 MET 18 HG2 0.14 -0.01 -0.20 -0.04 2.63 2.52 1vjiA1 MET 18 HG3 0.16 0.01 -0.09 -0.04 2.56 2.59 1vjiA1 MET 18 HE3 -1.17 -0.00 -0.15 -0.04 2.10 0.74 1vjiA1 GLY 19 H 0.03 0.18 0.13 -0.55 8.43 8.22 1vjiA1 GLY 19 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 1vjiA1 GLY 19 HA3 0.03 0.01 0.64 -0.51 4.01 4.18 1vjiA1 ARG 20 H -0.16 0.19 0.29 -0.55 8.46 8.23 1vjiA1 ARG 20 HA -0.14 0.12 0.41 -0.75 4.34 3.97 1vjiA1 ARG 20 HB2 -0.17 -0.06 0.05 -0.04 1.90 1.69 1vjiA1 ARG 20 HB3 -0.41 0.06 0.09 -0.04 1.80 1.50 1vjiA1 ARG 20 HG2 -0.20 0.00 0.05 -0.04 1.67 1.48 1vjiA1 ARG 20 HG3 -0.15 0.02 0.13 -0.04 1.67 1.62 1vjiA1 ARG 20 HD2 -0.09 -0.00 -0.02 -0.04 3.22 3.08 1vjiA1 ARG 20 HD3 -0.10 -0.01 0.00 -0.04 3.22 3.07 1vjiA1 PHE 21 H -0.02 0.57 -0.10 -0.55 8.34 8.24 1vjiA1 PHE 21 HA -0.02 0.12 0.78 -0.75 4.62 4.75 1vjiA1 PHE 21 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 1vjiA1 PHE 21 HB3 -0.06 0.02 -0.07 -0.04 3.06 2.91 1vjiA1 PHE 21 HD2 0.02 0.08 0.04 -0.04 7.28 7.37 1vjiA1 PHE 21 HE2 0.22 0.06 0.05 -0.04 7.38 7.67 1vjiA1 PHE 21 HZ 0.19 0.24 0.03 -0.04 7.32 7.74 1vjiA1 ASN 22 H 0.08 0.17 0.13 -0.55 8.53 8.37 1vjiA1 ASN 22 HA -0.00 0.16 1.08 -0.75 4.76 5.25 1vjiA1 ASN 22 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 1vjiA1 ASN 22 HB3 0.00 0.02 -0.02 -0.04 2.79 2.76 1vjiA1 ASN 22 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1vjiA1 ASN 22 HD22 0.03 0.00 0.12 -0.04 7.74 7.85 1vjiA1 LEU 23 H 0.02 0.58 0.32 -0.55 8.37 8.74 1vjiA1 LEU 23 HA -0.01 0.33 0.88 -0.75 4.35 4.79 1vjiA1 LEU 23 HB2 0.09 0.07 0.19 -0.04 1.64 1.95 1vjiA1 LEU 23 HB3 -0.02 0.13 0.16 -0.04 1.64 1.87 1vjiA1 LEU 23 HG -0.00 -0.06 -0.13 -0.04 1.64 1.41 1vjiA1 LEU 23 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1vjiA1 LEU 23 HD23 -0.10 -0.00 -0.23 -0.04 0.89 0.51 1vjiA1 SER 24 H -0.07 0.50 0.26 -0.55 8.46 8.60 1vjiA1 SER 24 HA 0.04 0.03 0.50 -0.75 4.49 4.31 1vjiA1 SER 24 HB2 0.06 0.02 0.00 -0.04 3.95 4.00 1vjiA1 SER 24 HB3 0.12 -0.06 0.04 -0.04 3.93 3.99 1vjiA1 HIS 25 H -0.18 0.25 -0.07 -0.55 8.41 7.86 1vjiA1 HIS 25 HA 0.06 0.31 0.18 -0.75 4.63 4.43 1vjiA1 HIS 25 HB2 0.04 0.00 0.17 -0.04 3.26 3.44 1vjiA1 HIS 25 HB3 0.04 0.18 -0.23 -0.04 3.20 3.15 1vjiA1 HIS 25 HD2 0.04 0.07 -0.23 -0.04 6.97 6.81 1vjiA1 HIS 25 HE1 0.11 0.22 0.08 -0.04 7.75 8.12 1vjiA1 ARG 26 H 0.19 0.78 0.29 -0.55 8.46 9.17 1vjiA1 ARG 26 HA 0.04 0.20 0.96 -0.75 4.34 4.79 1vjiA1 ARG 26 HB2 0.04 -0.06 0.18 -0.04 1.90 2.02 1vjiA1 ARG 26 HB3 -0.05 -0.16 0.34 -0.04 1.80 1.89 1vjiA1 ARG 26 HG2 -0.06 -0.02 -0.06 -0.04 1.67 1.49 1vjiA1 ARG 26 HG3 0.07 0.04 -0.23 -0.04 1.67 1.51 1vjiA1 ARG 26 HD2 0.04 0.06 0.14 -0.04 3.22 3.41 1vjiA1 ARG 26 HD3 -0.04 -0.05 0.06 -0.04 3.22 3.15 1vjiA1 VAL 27 H 0.56 0.14 -0.17 -0.55 8.24 8.23 1vjiA1 VAL 27 HA 0.30 0.12 0.72 -0.75 4.13 4.51 1vjiA1 VAL 27 HB 0.18 0.02 0.13 -0.04 2.12 2.40 1vjiA1 VAL 27 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.60 1vjiA1 VAL 27 HG23 0.12 0.01 -0.07 -0.04 0.95 0.97 1vjiA1 VAL 28 H 0.22 0.55 0.31 -0.55 8.24 8.77 1vjiA1 VAL 28 HA 0.09 0.35 0.74 -0.75 4.13 4.56 1vjiA1 VAL 28 HB -0.07 -0.16 -0.21 -0.04 2.12 1.64 1vjiA1 VAL 28 HG13 -0.42 0.02 -0.40 -0.04 0.97 0.13 1vjiA1 VAL 28 HG23 0.04 0.04 -0.26 -0.04 0.95 0.74 1vjiA1 LEU 29 H -0.17 0.52 0.35 -0.55 8.37 8.53 1vjiA1 LEU 29 HA -0.28 0.12 0.74 -0.75 4.35 4.17 1vjiA1 LEU 29 HB2 -1.08 0.12 0.15 -0.04 1.64 0.79 1vjiA1 LEU 29 HB3 -0.36 -0.15 0.30 -0.04 1.64 1.38 1vjiA1 LEU 29 HG -0.23 0.19 -0.24 -0.04 1.64 1.31 1vjiA1 LEU 29 HD13 -0.64 0.00 -0.01 -0.04 0.93 0.24 1vjiA1 LEU 29 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 1vjiA1 ALA 30 H -0.01 0.47 0.13 -0.55 8.40 8.45 1vjiA1 ALA 30 HA -0.06 0.03 0.28 -0.75 4.34 3.84 1vjiA1 ALA 30 HB3 -0.03 -0.06 -0.28 -0.04 1.41 1.00 1vjiA1 PRO 31 HA -0.07 0.19 0.04 -0.51 4.44 4.10 1vjiA1 PRO 31 HB2 -0.23 -0.15 -0.12 -0.04 2.28 1.75 1vjiA1 PRO 31 HB3 -0.17 0.23 -0.08 -0.04 2.02 1.95 1vjiA1 PRO 31 HG2 -0.21 -0.07 -0.02 -0.04 2.03 1.69 1vjiA1 PRO 31 HG3 -0.19 0.00 -0.08 -0.04 2.03 1.72 1vjiA1 PRO 31 HD2 -0.02 -0.03 0.06 -0.04 3.68 3.65 1vjiA1 PRO 31 HD3 -0.04 0.17 0.04 -0.04 3.65 3.78 1vjiA1 LEU 32 H -0.02 0.20 -0.04 -0.55 8.37 7.97 1vjiA1 LEU 32 HA -0.12 0.06 0.83 -0.75 4.35 4.37 1vjiA1 LEU 32 HB2 -0.00 0.06 0.06 -0.04 1.64 1.71 1vjiA1 LEU 32 HB3 -0.15 0.06 -0.11 -0.04 1.64 1.39 1vjiA1 LEU 32 HG -0.09 0.21 -0.62 -0.04 1.64 1.10 1vjiA1 LEU 32 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.75 1vjiA1 LEU 32 HD23 -0.21 -0.08 -0.15 -0.04 0.89 0.41 1vjiA1 THR 33 H -0.11 0.11 0.05 -0.55 8.28 7.78 1vjiA1 THR 33 HA -0.09 -0.02 0.49 -0.75 4.39 4.02 1vjiA1 THR 33 HB 0.02 0.01 0.12 -0.04 4.32 4.43 1vjiA1 THR 33 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.04 1vjiA1 ARG 34 H -0.05 -0.05 0.27 -0.55 8.46 8.08 1vjiA1 ARG 34 HA -0.09 0.39 1.01 -0.75 4.34 4.90 1vjiA1 ARG 34 HB2 -0.21 -0.15 0.00 -0.04 1.90 1.50 1vjiA1 ARG 34 HB3 -0.21 0.16 0.10 -0.04 1.80 1.81 1vjiA1 ARG 34 HG2 -0.10 0.14 -0.02 -0.04 1.67 1.65 1vjiA1 ARG 34 HG3 -0.24 -0.01 -0.01 -0.04 1.67 1.37 1vjiA1 ARG 34 HD2 -0.17 -0.02 -0.52 -0.04 3.22 2.46 1vjiA1 ARG 34 HD3 -0.08 -0.06 -0.10 -0.04 3.22 2.93 1vjiA1 GLN 35 H -0.02 -0.14 0.10 -0.55 8.47 7.87 1vjiA1 GLN 35 HA 0.03 0.08 0.13 -0.75 4.36 3.85 1vjiA1 GLN 35 HB2 0.10 0.31 -0.28 -0.04 2.15 2.23 1vjiA1 GLN 35 HB3 0.10 -0.02 0.08 -0.04 2.02 2.13 1vjiA1 GLN 35 HG2 0.10 -0.05 -0.15 -0.04 2.40 2.25 1vjiA1 GLN 35 HG3 0.15 -0.05 -0.33 -0.04 2.39 2.12 1vjiA1 GLN 35 HE21 0.18 -0.13 0.02 -0.04 6.97 7.00 1vjiA1 GLN 35 HE22 0.16 0.36 0.03 -0.04 7.69 8.21 1vjiA1 ARG 36 H -0.15 -0.05 0.02 -0.55 8.46 7.73 1vjiA1 ARG 36 HA -0.21 0.18 0.77 -0.75 4.34 4.33 1vjiA1 ARG 36 HB2 -0.52 -0.06 -0.22 -0.04 1.90 1.06 1vjiA1 ARG 36 HB3 -0.50 -0.13 0.04 -0.04 1.80 1.17 1vjiA1 ARG 36 HG2 -0.34 -0.12 -0.35 -0.04 1.67 0.83 1vjiA1 ARG 36 HG3 -0.24 0.41 -0.27 -0.04 1.67 1.52 1vjiA1 ARG 36 HD2 -0.86 -0.01 -0.17 -0.04 3.22 2.14 1vjiA1 ARG 36 HD3 -1.50 -0.16 -0.18 -0.04 3.22 1.34 1vjiA1 SER 37 H -0.15 0.51 0.05 -0.55 8.46 8.33 1vjiA1 SER 37 HA -0.35 0.20 0.66 -0.75 4.49 4.25 1vjiA1 SER 37 HB2 -0.11 -0.08 -0.39 -0.04 3.95 3.33 1vjiA1 SER 37 HB3 -0.25 0.02 -0.63 -0.04 3.93 3.03 1vjiA1 TYR 38 H -0.76 0.30 -0.33 -0.55 8.29 6.95 1vjiA1 TYR 38 HA 0.01 -0.10 0.36 -0.75 4.56 4.08 1vjiA1 TYR 38 HB2 -0.01 0.04 0.07 -0.04 3.06 3.12 1vjiA1 TYR 38 HB3 0.01 -0.02 0.02 -0.04 2.98 2.95 1vjiA1 TYR 38 HD2 0.02 -0.05 -0.01 -0.04 7.15 7.07 1vjiA1 TYR 38 HE2 0.06 0.03 0.08 -0.04 6.85 6.98 1vjiA1 GLY 39 H 0.16 0.08 0.20 -0.55 8.43 8.32 1vjiA1 GLY 39 HA2 0.11 0.01 0.34 -0.51 4.01 3.97 1vjiA1 GLY 39 HA3 0.09 0.09 0.40 -0.51 4.01 4.08 1vjiA1 ASN 40 H 0.06 0.24 -0.09 -0.55 8.53 8.19 1vjiA1 ASN 40 HA -0.00 0.20 0.07 -0.75 4.76 4.27 1vjiA1 ASN 40 HB2 0.06 0.13 0.34 -0.04 2.88 3.37 1vjiA1 ASN 40 HB3 -0.00 -0.15 0.23 -0.04 2.79 2.83 1vjiA1 ASN 40 HD21 0.16 -0.08 0.02 -0.04 7.03 7.09 1vjiA1 ASN 40 HD22 0.12 0.35 0.13 -0.04 7.74 8.30 1vjiA1 VAL 41 H -0.05 0.41 -0.69 -0.55 8.24 7.37 1vjiA1 VAL 41 HA -0.21 0.12 0.81 -0.75 4.13 4.10 1vjiA1 VAL 41 HB -0.05 0.08 -0.00 -0.04 2.12 2.11 1vjiA1 VAL 41 HG13 -0.08 0.05 -0.09 -0.04 0.97 0.81 1vjiA1 VAL 41 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1vjiA1 PRO 42 HA -0.54 -0.06 0.40 -0.51 4.44 3.73 1vjiA1 PRO 42 HB2 -0.64 0.07 -0.18 -0.04 2.28 1.48 1vjiA1 PRO 42 HB3 -1.26 0.02 0.01 -0.04 2.02 0.74 1vjiA1 PRO 42 HG2 -1.89 0.11 0.04 -0.04 2.03 0.25 1vjiA1 PRO 42 HG3 -1.39 -0.00 0.05 -0.04 2.03 0.65 1vjiA1 PRO 42 HD2 -0.35 0.07 0.22 -0.04 3.68 3.58 1vjiA1 PRO 42 HD3 -0.51 0.21 0.32 -0.04 3.65 3.63 1vjiA1 GLN 43 H -0.42 0.10 0.24 -0.55 8.47 7.84 1vjiA1 GLN 43 HA -0.28 0.27 0.93 -0.75 4.36 4.53 1vjiA1 GLN 43 HB2 -1.19 0.01 0.20 -0.04 2.15 1.13 1vjiA1 GLN 43 HB3 -0.73 -0.07 0.19 -0.04 2.02 1.37 1vjiA1 GLN 43 HG2 -0.39 0.13 0.01 -0.04 2.40 2.11 1vjiA1 GLN 43 HG3 -0.64 -0.02 0.14 -0.04 2.39 1.83 1vjiA1 GLN 43 HE21 -0.01 -0.11 -0.05 -0.04 6.97 6.77 1vjiA1 GLN 43 HE22 -0.10 0.43 -0.10 -0.04 7.69 7.87 1vjiA1 PRO 44 HA -0.06 0.11 0.42 -0.51 4.44 4.41 1vjiA1 PRO 44 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1vjiA1 PRO 44 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1vjiA1 PRO 44 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 1vjiA1 PRO 44 HG3 -0.05 0.11 0.10 -0.04 2.03 2.14 1vjiA1 PRO 44 HD2 -0.13 0.07 0.25 -0.04 3.68 3.82 1vjiA1 PRO 44 HD3 -0.14 0.23 0.28 -0.04 3.65 3.98 1vjiA1 HIS 45 H -0.29 0.12 -0.17 -0.55 8.41 7.53 1vjiA1 HIS 45 HA 0.09 0.07 0.59 -0.75 4.63 4.63 1vjiA1 HIS 45 HB2 0.22 0.24 0.13 -0.04 3.26 3.81 1vjiA1 HIS 45 HB3 0.08 -0.06 0.12 -0.04 3.20 3.29 1vjiA1 HIS 45 HD2 -0.07 0.02 -0.14 -0.04 6.97 6.73 1vjiA1 HIS 45 HE1 -0.40 -0.02 0.10 -0.04 7.75 7.38 1vjiA1 ALA 46 H -0.09 0.40 -0.24 -0.55 8.40 7.92 1vjiA1 ALA 46 HA 0.28 0.07 0.44 -0.75 4.34 4.37 1vjiA1 ALA 46 HB3 0.16 0.02 0.08 -0.04 1.41 1.63 1vjiA1 ALA 47 H 0.08 0.22 -0.18 -0.55 8.40 7.98 1vjiA1 ALA 47 HA 0.16 0.06 0.57 -0.75 4.34 4.38 1vjiA1 ALA 47 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 1vjiA1 ILE 48 H 0.10 0.25 -0.15 -0.55 8.25 7.90 1vjiA1 ILE 48 HA 0.05 0.05 0.56 -0.75 4.18 4.09 1vjiA1 ILE 48 HB 0.10 0.16 0.21 -0.04 1.89 2.32 1vjiA1 ILE 48 HG12 0.08 0.04 0.10 -0.04 1.49 1.66 1vjiA1 ILE 48 HG13 0.09 -0.06 0.05 -0.04 1.21 1.25 1vjiA1 ILE 48 HG23 0.06 -0.00 -0.01 -0.04 0.93 0.93 1vjiA1 ILE 48 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 1vjiA1 TYR 49 H 0.09 0.44 -0.02 -0.55 8.29 8.26 1vjiA1 TYR 49 HA -0.31 0.07 0.30 -0.75 4.56 3.87 1vjiA1 TYR 49 HB2 -1.00 -0.00 0.06 -0.04 3.06 2.08 1vjiA1 TYR 49 HB3 -0.37 -0.00 0.24 -0.04 2.98 2.80 1vjiA1 TYR 49 HD2 -1.07 0.09 -0.02 -0.04 7.15 6.11 1vjiA1 TYR 49 HE2 -0.47 0.00 0.01 -0.04 6.85 6.35 1vjiA1 TYR 50 H 0.07 0.59 -0.02 -0.55 8.29 8.37 1vjiA1 TYR 50 HA -0.38 0.07 0.46 -0.75 4.56 3.95 1vjiA1 TYR 50 HB2 -0.08 0.07 0.01 -0.04 3.06 3.02 1vjiA1 TYR 50 HB3 -0.38 -0.02 -0.10 -0.04 2.98 2.44 1vjiA1 TYR 50 HD2 0.16 0.07 -0.08 -0.04 7.15 7.25 1vjiA1 TYR 50 HE2 0.37 0.00 -0.02 -0.04 6.85 7.16 1vjiA1 SER 51 H 0.03 0.36 -0.24 -0.55 8.46 8.06 1vjiA1 SER 51 HA -0.05 0.03 0.47 -0.75 4.49 4.19 1vjiA1 SER 51 HB2 0.01 0.17 0.17 -0.04 3.95 4.26 1vjiA1 SER 51 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 1vjiA1 GLN 52 H -0.02 0.68 -0.16 -0.55 8.47 8.42 1vjiA1 GLN 52 HA 0.23 -0.04 0.42 -0.75 4.36 4.22 1vjiA1 GLN 52 HB2 -0.10 0.22 0.14 -0.04 2.15 2.37 1vjiA1 GLN 52 HB3 -0.03 -0.10 0.02 -0.04 2.02 1.87 1vjiA1 GLN 52 HG2 0.33 -0.12 0.07 -0.04 2.40 2.65 1vjiA1 GLN 52 HG3 0.08 0.10 0.09 -0.04 2.39 2.62 1vjiA1 GLN 52 HE21 0.08 0.60 0.21 -0.04 6.97 7.81 1vjiA1 GLN 52 HE22 0.20 -0.15 0.06 -0.04 7.69 7.75 1vjiA1 ARG 53 H -0.14 0.21 -0.56 -0.55 8.46 7.42 1vjiA1 ARG 53 HA 0.08 0.36 0.78 -0.75 4.34 4.81 1vjiA1 ARG 53 HB2 -0.38 0.02 0.13 -0.04 1.90 1.63 1vjiA1 ARG 53 HB3 -0.50 -0.14 0.16 -0.04 1.80 1.28 1vjiA1 ARG 53 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.60 1vjiA1 ARG 53 HG3 -0.20 -0.06 -0.09 -0.04 1.67 1.28 1vjiA1 ARG 53 HD2 -1.05 0.16 0.00 -0.04 3.22 2.29 1vjiA1 ARG 53 HD3 -0.70 -0.14 -0.06 -0.04 3.22 2.27 1vjiA1 THR 54 H -0.00 0.38 -0.34 -0.55 8.28 7.77 1vjiA1 THR 54 HA 0.01 0.02 0.80 -0.75 4.39 4.46 1vjiA1 THR 54 HB -0.01 0.12 0.15 -0.04 4.32 4.53 1vjiA1 THR 54 HG23 -0.00 0.05 -0.17 -0.04 1.22 1.06 1vjiA1 THR 55 H 0.10 0.17 0.19 -0.55 8.28 8.20 1vjiA1 THR 55 HA 0.08 0.17 0.74 -0.75 4.39 4.63 1vjiA1 THR 55 HB 0.18 0.08 -0.01 -0.04 4.32 4.53 1vjiA1 THR 55 HG23 0.10 -0.00 -0.14 -0.04 1.22 1.14 1vjiA1 PRO 56 HA 0.05 0.16 0.54 -0.51 4.44 4.68 1vjiA1 PRO 56 HB2 0.05 -0.04 0.14 -0.04 2.28 2.38 1vjiA1 PRO 56 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 1vjiA1 PRO 56 HG2 0.04 -0.05 0.11 -0.04 2.03 2.09 1vjiA1 PRO 56 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 1vjiA1 PRO 56 HD2 0.07 0.03 0.20 -0.04 3.68 3.94 1vjiA1 PRO 56 HD3 0.06 0.13 0.25 -0.04 3.65 4.05 1vjiA1 GLY 57 H 0.05 0.83 0.39 -0.55 8.43 9.16 1vjiA1 GLY 57 HA2 0.03 0.13 0.51 -0.51 4.01 4.16 1vjiA1 GLY 57 HA3 0.02 0.01 0.67 -0.51 4.01 4.19 1vjiA1 GLY 58 H 0.04 0.60 -0.30 -0.55 8.43 8.22 1vjiA1 GLY 58 HA2 -0.33 0.04 0.65 -0.51 4.01 3.86 1vjiA1 GLY 58 HA3 0.03 0.03 0.29 -0.51 4.01 3.86 1vjiA1 PHE 59 H 0.06 0.22 0.16 -0.55 8.34 8.22 1vjiA1 PHE 59 HA -0.10 0.25 0.86 -0.75 4.62 4.88 1vjiA1 PHE 59 HB2 -0.17 0.05 -0.05 -0.04 3.15 2.94 1vjiA1 PHE 59 HB3 -0.15 -0.06 0.04 -0.04 3.06 2.84 1vjiA1 PHE 59 HD2 -0.28 0.09 -0.15 -0.04 7.28 6.90 1vjiA1 PHE 59 HE2 -0.69 -0.07 -0.30 -0.04 7.38 6.27 1vjiA1 PHE 59 HZ -0.72 -0.07 -0.30 -0.04 7.32 6.19 1vjiA1 LEU 60 H 0.03 0.76 0.37 -0.55 8.37 8.98 1vjiA1 LEU 60 HA -0.31 0.05 0.92 -0.75 4.35 4.25 1vjiA1 LEU 60 HB2 0.09 -0.02 0.02 -0.04 1.64 1.69 1vjiA1 LEU 60 HB3 0.04 0.01 -0.10 -0.04 1.64 1.55 1vjiA1 LEU 60 HG -0.20 0.01 -0.07 -0.04 1.64 1.34 1vjiA1 LEU 60 HD13 -0.03 -0.05 -0.33 -0.04 0.93 0.48 1vjiA1 LEU 60 HD23 -0.18 0.01 -0.25 -0.04 0.89 0.42 1vjiA1 ILE 61 H -0.30 0.56 0.14 -0.55 8.25 8.10 1vjiA1 ILE 61 HA -0.23 0.19 0.84 -0.75 4.18 4.23 1vjiA1 ILE 61 HB -0.19 0.03 -0.06 -0.04 1.89 1.63 1vjiA1 ILE 61 HG12 -0.32 -0.04 -0.23 -0.04 1.49 0.86 1vjiA1 ILE 61 HG13 -1.06 -0.05 -0.48 -0.04 1.21 -0.42 1vjiA1 ILE 61 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.67 1vjiA1 ILE 61 HD13 -0.23 -0.01 -0.22 -0.04 0.88 0.37 1vjiA1 THR 62 H -0.35 0.45 0.24 -0.55 8.28 8.08 1vjiA1 THR 62 HA 0.15 0.12 0.61 -0.75 4.39 4.50 1vjiA1 THR 62 HB 0.08 -0.00 0.07 -0.04 4.32 4.43 1vjiA1 THR 62 HG23 -0.98 0.06 -0.05 -0.04 1.22 0.22 1vjiA1 GLU 63 H 0.36 0.17 0.12 -0.55 8.60 8.71 1vjiA1 GLU 63 HA -0.08 -0.19 0.30 -0.75 4.29 3.56 1vjiA1 GLU 63 HB2 -0.06 -0.14 -0.11 -0.04 2.09 1.75 1vjiA1 GLU 63 HB3 0.10 0.30 0.08 -0.04 1.99 2.43 1vjiA1 GLU 63 HG2 0.35 -0.08 -0.04 -0.04 2.34 2.54 1vjiA1 GLU 63 HG3 0.11 0.19 -0.21 -0.04 2.34 2.39 1vjiA1 ALA 64 H -0.45 -0.04 -0.04 -0.55 8.40 7.32 1vjiA1 ALA 64 HA -0.47 0.20 0.30 -0.75 4.34 3.61 1vjiA1 ALA 64 HB3 -1.84 -0.04 -0.04 -0.04 1.41 -0.56 1vjiA1 THR 65 H -0.24 0.24 0.27 -0.55 8.28 7.99 1vjiA1 THR 65 HA 0.20 0.36 0.80 -0.75 4.39 5.00 1vjiA1 THR 65 HB -0.08 0.03 -0.01 -0.04 4.32 4.22 1vjiA1 THR 65 HG23 0.27 -0.02 -0.44 -0.04 1.22 0.99 1vjiA1 GLY 66 H 0.41 0.74 0.47 -0.55 8.43 9.51 1vjiA1 GLY 66 HA2 0.34 0.13 0.32 -0.51 4.01 4.29 1vjiA1 GLY 66 HA3 0.34 0.00 0.34 -0.51 4.01 4.18 1vjiA1 VAL 67 H -0.12 0.24 0.35 -0.55 8.24 8.16 1vjiA1 VAL 67 HA 0.07 0.22 0.77 -0.75 4.13 4.44 1vjiA1 VAL 67 HB -0.35 0.12 -0.09 -0.04 2.12 1.76 1vjiA1 VAL 67 HG13 -0.76 0.06 -0.05 -0.04 0.97 0.17 1vjiA1 VAL 67 HG23 -0.58 -0.01 -0.06 -0.04 0.95 0.26 1vjiA1 SER 68 H -0.52 0.17 -0.02 -0.55 8.46 7.55 1vjiA1 SER 68 HA -1.27 0.18 0.61 -0.75 4.49 3.25 1vjiA1 SER 68 HB2 -0.39 0.02 0.17 -0.04 3.95 3.72 1vjiA1 SER 68 HB3 -0.25 0.22 -0.32 -0.04 3.93 3.55 1vjiA1 ASP 69 H -0.81 0.24 0.17 -0.55 8.40 7.45 1vjiA1 ASP 69 HA -0.80 0.13 0.45 -0.75 4.63 3.65 1vjiA1 ASP 69 HB2 -0.02 0.08 0.17 -0.04 2.71 2.90 1vjiA1 ASP 69 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 1vjiA1 THR 70 H -0.42 -0.08 -0.44 -0.55 8.28 6.79 1vjiA1 THR 70 HA -0.18 0.41 1.00 -0.75 4.39 4.87 1vjiA1 THR 70 HB -0.06 0.10 0.13 -0.04 4.32 4.45 1vjiA1 THR 70 HG23 -0.08 0.00 -0.09 -0.04 1.22 1.02 1vjiA1 ALA 71 H -0.59 0.26 -0.13 -0.55 8.40 7.40 1vjiA1 ALA 71 HA -1.69 0.00 0.62 -0.75 4.34 2.52 1vjiA1 ALA 71 HB3 -0.45 0.05 0.28 -0.04 1.41 1.25 1vjiA1 GLN 72 H -0.33 0.21 -0.44 -0.55 8.47 7.37 1vjiA1 GLN 72 HA -0.40 0.06 0.69 -0.75 4.36 3.95 1vjiA1 GLN 72 HB2 -0.07 0.14 0.07 -0.04 2.15 2.25 1vjiA1 GLN 72 HB3 -0.21 0.03 -0.03 -0.04 2.02 1.76 1vjiA1 GLN 72 HG2 0.15 0.03 -0.00 -0.04 2.40 2.55 1vjiA1 GLN 72 HG3 0.10 0.01 -0.03 -0.04 2.39 2.43 1vjiA1 GLN 72 HE21 -0.44 0.26 0.09 -0.04 6.97 6.83 1vjiA1 GLN 72 HE22 0.01 0.17 -0.03 -0.04 7.69 7.80 1vjiA1 GLY 73 H -0.50 0.06 0.17 -0.55 8.43 7.62 1vjiA1 GLY 73 HA2 -0.48 0.10 0.77 -0.51 4.01 3.90 1vjiA1 GLY 73 HA3 -0.49 0.46 0.55 -0.51 4.01 4.02 1vjiA1 TYR 74 H -0.51 0.15 0.14 -0.55 8.29 7.52 1vjiA1 TYR 74 HA -0.36 0.17 0.65 -0.75 4.56 4.27 1vjiA1 TYR 74 HB2 0.02 -0.06 -0.13 -0.04 3.06 2.85 1vjiA1 TYR 74 HB3 0.01 0.07 -0.01 -0.04 2.98 3.00 1vjiA1 TYR 74 HD2 0.10 -0.05 -0.06 -0.04 7.15 7.10 1vjiA1 TYR 74 HE2 0.17 -0.02 -0.07 -0.04 6.85 6.89 1vjiA1 GLN 75 H 0.22 0.17 0.08 -0.55 8.47 8.40 1vjiA1 GLN 75 HA 0.26 0.07 0.29 -0.75 4.36 4.24 1vjiA1 GLN 75 HB2 0.19 0.09 -0.09 -0.04 2.15 2.29 1vjiA1 GLN 75 HB3 0.26 -0.01 0.05 -0.04 2.02 2.28 1vjiA1 GLN 75 HG2 0.50 -0.00 -0.00 -0.04 2.40 2.86 1vjiA1 GLN 75 HG3 0.27 -0.01 0.11 -0.04 2.39 2.72 1vjiA1 GLN 75 HE21 0.08 -0.00 -0.01 -0.04 6.97 7.00 1vjiA1 GLN 75 HE22 0.17 -0.00 -0.02 -0.04 7.69 7.81 1vjiA1 ASP 76 H 0.17 0.09 0.12 -0.55 8.40 8.23 1vjiA1 ASP 76 HA 0.10 -0.00 0.22 -0.75 4.63 4.20 1vjiA1 ASP 76 HB2 0.13 0.31 -0.46 -0.04 2.71 2.64 1vjiA1 ASP 76 HB3 0.07 -0.14 -0.50 -0.04 2.70 2.08 1vjiA1 THR 77 H 0.13 0.17 -0.23 -0.55 8.28 7.80 1vjiA1 THR 77 HA 0.07 0.07 0.90 -0.75 4.39 4.67 1vjiA1 THR 77 HB 0.26 0.17 0.06 -0.04 4.32 4.77 1vjiA1 THR 77 HG23 0.26 -0.01 -0.18 -0.04 1.22 1.25 1vjiA1 PRO 78 HA -0.12 0.14 0.14 -0.51 4.44 4.09 1vjiA1 PRO 78 HB2 -0.01 0.17 -0.03 -0.04 2.28 2.37 1vjiA1 PRO 78 HB3 -0.24 -0.05 -0.09 -0.04 2.02 1.59 1vjiA1 PRO 78 HG2 0.27 0.08 0.03 -0.04 2.03 2.37 1vjiA1 PRO 78 HG3 0.20 0.02 -0.01 -0.04 2.03 2.19 1vjiA1 PRO 78 HD2 0.09 0.24 0.21 -0.04 3.68 4.19 1vjiA1 PRO 78 HD3 0.02 0.01 0.20 -0.04 3.65 3.83 1vjiA1 GLY 79 H -0.52 0.67 0.36 -0.55 8.43 8.39 1vjiA1 GLY 79 HA2 0.36 0.01 0.94 -0.51 4.01 4.81 1vjiA1 GLY 79 HA3 -0.29 -0.08 0.41 -0.51 4.01 3.54 1vjiA1 ILE 80 H 0.42 0.59 0.03 -0.55 8.25 8.74 1vjiA1 ILE 80 HA 0.33 0.07 0.28 -0.75 4.18 4.10 1vjiA1 ILE 80 HB 0.23 0.07 -0.11 -0.04 1.89 2.03 1vjiA1 ILE 80 HG12 0.11 -0.05 -0.06 -0.04 1.49 1.45 1vjiA1 ILE 80 HG13 0.31 -0.06 -0.06 -0.04 1.21 1.36 1vjiA1 ILE 80 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 1vjiA1 ILE 80 HD13 -0.21 0.04 -0.13 -0.04 0.88 0.55 1vjiA1 TRP 81 H 0.28 0.01 0.01 -0.55 7.97 7.72 1vjiA1 TRP 81 HA 0.09 0.39 1.11 -0.75 4.62 5.45 1vjiA1 TRP 81 HB2 0.04 0.05 0.11 -0.04 3.23 3.39 1vjiA1 TRP 81 HB3 0.07 0.06 -0.40 -0.04 3.23 2.91 1vjiA1 TRP 81 HD1 0.02 0.03 -0.18 -0.04 7.22 7.05 1vjiA1 TRP 81 HE1 0.03 0.03 -0.06 -0.04 10.20 10.15 1vjiA1 TRP 81 HE3 0.13 0.14 -0.23 -0.04 7.59 7.58 1vjiA1 TRP 81 HZ2 0.11 0.05 -0.04 -0.04 7.44 7.52 1vjiA1 TRP 81 HZ3 0.06 0.01 0.01 -0.04 7.13 7.17 1vjiA1 TRP 81 HH2 0.10 0.08 -0.02 -0.04 7.19 7.31 1vjiA1 THR 82 H -0.55 0.00 0.01 -0.55 8.28 7.19 1vjiA1 THR 82 HA -0.13 0.29 0.90 -0.75 4.39 4.70 1vjiA1 THR 82 HB -0.32 -0.02 0.15 -0.04 4.32 4.10 1vjiA1 THR 82 HG23 -0.83 0.04 -0.04 -0.04 1.22 0.34 1vjiA1 LYS 83 H -0.07 0.21 0.13 -0.55 8.42 8.13 1vjiA1 LYS 83 HA -0.00 0.17 0.52 -0.75 4.32 4.25 1vjiA1 LYS 83 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.90 1vjiA1 LYS 83 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 1vjiA1 LYS 83 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 1vjiA1 LYS 83 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1vjiA1 LYS 83 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1vjiA1 LYS 83 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1vjiA1 LYS 83 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1vjiA1 LYS 83 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1vjiA1 GLU 84 H -0.15 0.06 -0.14 -0.55 8.60 7.82 1vjiA1 GLU 84 HA -0.06 0.10 0.32 -0.75 4.29 3.90 1vjiA1 GLU 84 HB2 -0.13 -0.01 0.07 -0.04 2.09 1.99 1vjiA1 GLU 84 HB3 -0.30 -0.03 -0.00 -0.04 1.99 1.62 1vjiA1 GLU 84 HG2 -0.05 0.05 -0.11 -0.04 2.34 2.18 1vjiA1 GLU 84 HG3 -0.06 0.01 0.02 -0.04 2.34 2.27 1vjiA1 HIS 85 H -0.25 0.03 -0.43 -0.55 8.41 7.21 1vjiA1 HIS 85 HA -0.13 0.11 0.37 -0.75 4.63 4.22 1vjiA1 HIS 85 HB2 -0.09 0.00 0.04 -0.04 3.26 3.18 1vjiA1 HIS 85 HB3 0.08 0.33 -0.03 -0.04 3.20 3.53 1vjiA1 HIS 85 HD2 -0.24 0.03 -0.12 -0.04 6.97 6.59 1vjiA1 HIS 85 HE1 -2.58 0.02 -0.00 -0.04 7.75 5.14 1vjiA1 VAL 86 H 0.12 0.38 -0.12 -0.55 8.24 8.07 1vjiA1 VAL 86 HA 0.26 0.07 0.38 -0.75 4.13 4.08 1vjiA1 VAL 86 HB 0.06 0.10 0.19 -0.04 2.12 2.44 1vjiA1 VAL 86 HG13 0.07 0.00 -0.21 -0.04 0.97 0.80 1vjiA1 VAL 86 HG23 0.10 0.06 0.02 -0.04 0.95 1.08 1vjiA1 GLU 87 H 0.05 0.43 -0.16 -0.55 8.60 8.38 1vjiA1 GLU 87 HA 0.05 0.06 0.35 -0.75 4.29 4.00 1vjiA1 GLU 87 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 1vjiA1 GLU 87 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1vjiA1 GLU 87 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1vjiA1 GLU 87 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 1vjiA1 ALA 88 H 0.03 0.43 -0.23 -0.55 8.40 8.08 1vjiA1 ALA 88 HA -0.03 0.01 0.50 -0.75 4.34 4.06 1vjiA1 ALA 88 HB3 -0.13 0.03 0.11 -0.04 1.41 1.37 1vjiA1 TRP 89 H 0.21 0.44 -0.24 -0.55 7.97 7.83 1vjiA1 TRP 89 HA 0.02 -0.01 0.44 -0.75 4.62 4.32 1vjiA1 TRP 89 HB2 0.03 0.18 0.16 -0.04 3.23 3.57 1vjiA1 TRP 89 HB3 -0.07 -0.02 -0.05 -0.04 3.23 3.04 1vjiA1 TRP 89 HD1 0.08 -0.05 -0.16 -0.04 7.22 7.05 1vjiA1 TRP 89 HE1 -0.02 0.21 -0.08 -0.04 10.20 10.26 1vjiA1 TRP 89 HE3 0.15 -0.06 0.01 -0.04 7.59 7.65 1vjiA1 TRP 89 HZ2 -0.02 0.01 -0.13 -0.04 7.44 7.26 1vjiA1 TRP 89 HZ3 0.21 -0.00 -0.07 -0.04 7.13 7.23 1vjiA1 TRP 89 HH2 0.10 -0.02 -0.05 -0.04 7.19 7.18 1vjiA1 LYS 90 H 0.13 0.30 -0.13 -0.55 8.42 8.17 1vjiA1 LYS 90 HA 0.00 0.25 0.51 -0.75 4.32 4.33 1vjiA1 LYS 90 HB2 0.04 0.14 0.19 -0.04 1.87 2.20 1vjiA1 LYS 90 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.68 1vjiA1 LYS 90 HG2 0.02 0.11 0.11 -0.04 1.46 1.66 1vjiA1 LYS 90 HG3 0.06 0.10 0.14 -0.04 1.46 1.71 1vjiA1 LYS 90 HD2 0.04 -0.08 0.03 -0.04 1.69 1.64 1vjiA1 LYS 90 HD3 0.03 -0.07 0.03 -0.04 1.68 1.62 1vjiA1 LYS 90 HE2 0.03 0.20 0.05 -0.04 2.99 3.23 1vjiA1 LYS 90 HE3 0.04 -0.06 -0.12 -0.04 2.99 2.80 1vjiA1 PRO 91 HA 0.02 0.05 0.55 -0.51 4.44 4.55 1vjiA1 PRO 91 HB2 0.02 -0.00 -0.08 -0.04 2.28 2.18 1vjiA1 PRO 91 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1vjiA1 PRO 91 HG2 0.00 0.10 0.00 -0.04 2.03 2.10 1vjiA1 PRO 91 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 1vjiA1 PRO 91 HD2 0.04 0.17 -0.18 -0.04 3.68 3.68 1vjiA1 PRO 91 HD3 0.03 0.11 0.10 -0.04 3.65 3.84 1vjiA1 ILE 92 H 0.11 0.31 -0.48 -0.55 8.25 7.64 1vjiA1 ILE 92 HA 0.12 0.02 0.57 -0.75 4.18 4.13 1vjiA1 ILE 92 HB 0.44 0.20 0.12 -0.04 1.89 2.61 1vjiA1 ILE 92 HG12 0.15 -0.16 -0.14 -0.04 1.49 1.30 1vjiA1 ILE 92 HG13 0.06 -0.03 -0.07 -0.04 1.21 1.13 1vjiA1 ILE 92 HG23 0.55 -0.00 -0.27 -0.04 0.93 1.17 1vjiA1 ILE 92 HD13 -0.19 0.03 -0.06 -0.04 0.88 0.62 1vjiA1 VAL 93 H 0.08 0.62 0.05 -0.55 8.24 8.44 1vjiA1 VAL 93 HA -0.03 -0.01 0.53 -0.75 4.13 3.86 1vjiA1 VAL 93 HB -0.20 0.21 0.18 -0.04 2.12 2.27 1vjiA1 VAL 93 HG13 -0.32 -0.03 -0.25 -0.04 0.97 0.33 1vjiA1 VAL 93 HG23 -0.99 -0.01 -0.08 -0.04 0.95 -0.17 1vjiA1 ASP 94 H -0.03 0.57 -0.10 -0.55 8.40 8.30 1vjiA1 ASP 94 HA 0.04 0.06 0.39 -0.75 4.63 4.36 1vjiA1 ASP 94 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1vjiA1 ASP 94 HB3 0.03 -0.06 -0.05 -0.04 2.70 2.58 1vjiA1 ALA 95 H -0.01 0.43 -0.28 -0.55 8.40 7.99 1vjiA1 ALA 95 HA 0.00 -0.01 0.52 -0.75 4.34 4.10 1vjiA1 ALA 95 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1vjiA1 VAL 96 H -0.18 0.34 -0.41 -0.55 8.24 7.44 1vjiA1 VAL 96 HA -0.16 0.10 0.44 -0.75 4.13 3.76 1vjiA1 VAL 96 HB -0.57 0.13 0.13 -0.04 2.12 1.77 1vjiA1 VAL 96 HG13 -0.40 0.00 -0.26 -0.04 0.97 0.27 1vjiA1 VAL 96 HG23 -0.91 0.04 -0.17 -0.04 0.95 -0.13 1vjiA1 HIS 97 H -0.20 0.60 0.06 -0.55 8.41 8.33 1vjiA1 HIS 97 HA 0.02 0.09 0.62 -0.75 4.63 4.60 1vjiA1 HIS 97 HB2 0.01 0.05 0.18 -0.04 3.26 3.46 1vjiA1 HIS 97 HB3 0.03 -0.06 0.06 -0.04 3.20 3.17 1vjiA1 HIS 97 HD2 0.06 0.19 0.00 -0.04 6.97 7.18 1vjiA1 HIS 97 HE1 0.07 0.42 0.11 -0.04 7.75 8.30 1vjiA1 ALA 98 H 0.06 0.53 -0.30 -0.55 8.40 8.13 1vjiA1 ALA 98 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 1vjiA1 ALA 98 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1vjiA1 LYS 99 H 0.02 0.36 -0.37 -0.55 8.42 7.87 1vjiA1 LYS 99 HA 0.02 0.10 0.78 -0.75 4.32 4.47 1vjiA1 LYS 99 HB2 0.01 0.08 0.07 -0.04 1.87 1.98 1vjiA1 LYS 99 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 1vjiA1 LYS 99 HG2 0.01 -0.07 0.00 -0.04 1.46 1.36 1vjiA1 LYS 99 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.29 1vjiA1 LYS 99 HD2 0.00 -0.14 -0.01 -0.04 1.69 1.51 1vjiA1 LYS 99 HD3 0.00 0.09 0.09 -0.04 1.68 1.82 1vjiA1 LYS 99 HE2 0.03 0.23 0.06 -0.04 2.99 3.28 1vjiA1 LYS 99 HE3 0.01 -0.16 0.04 -0.04 2.99 2.84 1vjiA1 GLY 100 H 0.07 0.38 -0.43 -0.55 8.43 7.90 1vjiA1 GLY 100 HA2 0.06 0.09 0.32 -0.51 4.01 3.97 1vjiA1 GLY 100 HA3 0.05 -0.05 0.27 -0.51 4.01 3.77 1vjiA1 GLY 101 H 0.06 0.39 -0.22 -0.55 8.43 8.11 1vjiA1 GLY 101 HA2 0.07 0.17 0.69 -0.51 4.01 4.43 1vjiA1 GLY 101 HA3 0.03 -0.04 0.18 -0.51 4.01 3.68 1vjiA1 ILE 102 H 0.14 0.68 0.30 -0.55 8.25 8.81 1vjiA1 ILE 102 HA 0.25 0.14 0.78 -0.75 4.18 4.59 1vjiA1 ILE 102 HB 0.04 -0.02 0.05 -0.04 1.89 1.91 1vjiA1 ILE 102 HG12 0.00 -0.06 -0.05 -0.04 1.49 1.34 1vjiA1 ILE 102 HG13 0.14 0.06 0.01 -0.04 1.21 1.38 1vjiA1 ILE 102 HG23 -0.47 -0.02 -0.19 -0.04 0.93 0.22 1vjiA1 ILE 102 HD13 0.07 0.02 -0.12 -0.04 0.88 0.81 1vjiA1 PHE 103 H 0.46 0.18 0.05 -0.55 8.34 8.48 1vjiA1 PHE 103 HA 0.10 0.31 0.83 -0.75 4.62 5.12 1vjiA1 PHE 103 HB2 0.02 0.05 -0.35 -0.04 3.15 2.82 1vjiA1 PHE 103 HB3 0.06 -0.03 0.09 -0.04 3.06 3.14 1vjiA1 PHE 103 HD2 -0.24 0.07 -0.07 -0.04 7.28 7.00 1vjiA1 PHE 103 HE2 -0.37 -0.03 -0.29 -0.04 7.38 6.65 1vjiA1 PHE 103 HZ -0.88 -0.05 -0.16 -0.04 7.32 6.19 1vjiA1 PHE 104 H 0.21 0.69 0.31 -0.55 8.34 9.00 1vjiA1 PHE 104 HA -0.10 0.21 0.88 -0.75 4.62 4.86 1vjiA1 PHE 104 HB2 0.14 0.03 -0.10 -0.04 3.15 3.18 1vjiA1 PHE 104 HB3 -0.03 -0.09 -0.45 -0.04 3.06 2.45 1vjiA1 PHE 104 HD2 0.16 -0.07 -0.64 -0.04 7.28 6.68 1vjiA1 PHE 104 HE2 -0.31 -0.00 -0.40 -0.04 7.38 6.62 1vjiA1 PHE 104 HZ 0.10 0.11 -0.17 -0.04 7.32 7.32 1vjiA1 CYS 105 H -0.68 0.70 0.33 -0.55 8.50 8.30 1vjiA1 CYS 105 HA -1.09 0.07 0.80 -0.75 4.58 3.60 1vjiA1 CYS 105 HB2 -3.12 0.03 0.05 -0.04 2.97 -0.10 1vjiA1 CYS 105 HB3 -0.96 0.01 0.17 -0.04 2.97 2.15 1vjiA1 GLN 106 H -0.37 0.22 0.10 -0.55 8.47 7.87 1vjiA1 GLN 106 HA -0.12 0.22 0.85 -0.75 4.36 4.55 1vjiA1 GLN 106 HB2 -0.16 -0.02 -0.05 -0.04 2.15 1.89 1vjiA1 GLN 106 HB3 -0.23 0.13 -0.15 -0.04 2.02 1.73 1vjiA1 GLN 106 HG2 -0.08 -0.05 -0.45 -0.04 2.40 1.78 1vjiA1 GLN 106 HG3 -0.11 0.01 -0.24 -0.04 2.39 2.01 1vjiA1 GLN 106 HE21 -0.64 -0.04 -0.15 -0.04 6.97 6.10 1vjiA1 GLN 106 HE22 -0.33 0.01 -0.20 -0.04 7.69 7.12 1vjiA1 ILE 107 H 0.01 0.64 0.38 -0.55 8.25 8.73 1vjiA1 ILE 107 HA 0.04 0.27 0.93 -0.75 4.18 4.66 1vjiA1 ILE 107 HB -0.01 -0.02 -0.04 -0.04 1.89 1.78 1vjiA1 ILE 107 HG12 0.04 0.10 0.01 -0.04 1.49 1.59 1vjiA1 ILE 107 HG13 0.31 -0.17 0.08 -0.04 1.21 1.39 1vjiA1 ILE 107 HG23 -0.12 0.04 -0.28 -0.04 0.93 0.53 1vjiA1 ILE 107 HD13 0.10 -0.00 -0.05 -0.04 0.88 0.89 1vjiA1 TRP 108 H 0.44 0.56 0.27 -0.55 7.97 8.69 1vjiA1 TRP 108 HA 0.35 0.13 0.89 -0.75 4.62 5.24 1vjiA1 TRP 108 HB2 -0.04 -0.01 0.04 -0.04 3.23 3.17 1vjiA1 TRP 108 HB3 0.22 -0.01 -0.14 -0.04 3.23 3.26 1vjiA1 TRP 108 HD1 -0.00 0.12 -0.42 -0.04 7.22 6.87 1vjiA1 TRP 108 HE1 0.01 0.07 -0.40 -0.04 10.20 9.84 1vjiA1 TRP 108 HE3 -0.80 0.01 -0.11 -0.04 7.59 6.65 1vjiA1 TRP 108 HZ2 0.02 0.00 -0.10 -0.04 7.44 7.32 1vjiA1 TRP 108 HZ3 -0.84 0.04 -0.07 -0.04 7.13 6.21 1vjiA1 TRP 108 HH2 0.03 0.02 -0.07 -0.04 7.19 7.13 1vjiA1 HIS 109 H 0.39 0.29 0.21 -0.55 8.41 8.76 1vjiA1 HIS 109 HA -0.33 0.12 0.61 -0.75 4.63 4.27 1vjiA1 HIS 109 HB2 -0.04 0.07 0.03 -0.04 3.26 3.29 1vjiA1 HIS 109 HB3 0.29 -0.06 0.14 -0.04 3.20 3.53 1vjiA1 HIS 109 HD2 -0.13 -0.02 -0.03 -0.04 6.97 6.74 1vjiA1 HIS 109 HE1 -0.06 0.14 -0.02 -0.04 7.75 7.77 1vjiA1 VAL 110 H -0.73 0.67 0.13 -0.55 8.24 7.77 1vjiA1 VAL 110 HA -0.28 -0.02 0.54 -0.75 4.13 3.62 1vjiA1 VAL 110 HB -0.23 0.11 0.04 -0.04 2.12 2.00 1vjiA1 VAL 110 HG13 -1.59 0.00 0.05 -0.04 0.97 -0.60 1vjiA1 VAL 110 HG23 -0.35 0.06 -0.60 -0.04 0.95 0.02 1vjiA1 GLY 111 H 0.35 -0.01 -0.26 -0.55 8.43 7.97 1vjiA1 GLY 111 HA2 0.18 0.14 0.33 -0.51 4.01 4.16 1vjiA1 GLY 111 HA3 0.10 -0.09 0.43 -0.51 4.01 3.94 1vjiA1 ARG 112 H -0.02 0.04 0.16 -0.55 8.46 8.09 1vjiA1 ARG 112 HA -0.02 0.08 0.23 -0.75 4.34 3.88 1vjiA1 ARG 112 HB2 -0.07 0.06 0.01 -0.04 1.90 1.85 1vjiA1 ARG 112 HB3 -0.07 -0.10 -0.03 -0.04 1.80 1.56 1vjiA1 ARG 112 HG2 -0.10 -0.04 0.01 -0.04 1.67 1.50 1vjiA1 ARG 112 HG3 -0.18 0.03 -0.28 -0.04 1.67 1.21 1vjiA1 ARG 112 HD2 -0.14 -0.02 -0.10 -0.04 3.22 2.93 1vjiA1 ARG 112 HD3 -0.11 -0.02 -0.05 -0.04 3.22 3.00 1vjiA1 VAL 113 H -0.03 0.42 -0.47 -0.55 8.24 7.61 1vjiA1 VAL 113 HA -0.30 0.07 0.56 -0.75 4.13 3.71 1vjiA1 VAL 113 HB 0.23 -0.09 0.14 -0.04 2.12 2.36 1vjiA1 VAL 113 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.85 1vjiA1 VAL 113 HG23 -0.25 0.01 -0.01 -0.04 0.95 0.66 1vjiA1 SER 114 H 0.19 0.66 0.11 -0.55 8.46 8.86 1vjiA1 SER 114 HA 0.02 0.05 0.64 -0.75 4.49 4.44 1vjiA1 SER 114 HB2 -0.11 0.01 -0.51 -0.04 3.95 3.30 1vjiA1 SER 114 HB3 0.01 0.03 -0.20 -0.04 3.93 3.72 1vjiA1 ASN 115 H 0.31 0.15 0.18 -0.55 8.53 8.63 1vjiA1 ASN 115 HA 0.06 0.20 0.35 -0.75 4.76 4.61 1vjiA1 ASN 115 HB2 -0.04 -0.10 0.27 -0.04 2.88 2.97 1vjiA1 ASN 115 HB3 -0.02 0.39 0.29 -0.04 2.79 3.42 1vjiA1 ASN 115 HD21 -0.16 -0.07 -0.02 -0.04 7.03 6.74 1vjiA1 ASN 115 HD22 -0.13 0.30 0.05 -0.04 7.74 7.93 1vjiA1 SER 116 H -0.02 0.18 0.14 -0.55 8.46 8.21 1vjiA1 SER 116 HA -0.01 0.38 0.27 -0.75 4.49 4.37 1vjiA1 SER 116 HB2 -0.03 0.31 -0.04 -0.04 3.95 4.15 1vjiA1 SER 116 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.85 1vjiA1 GLY 117 H -0.13 0.04 -0.25 -0.55 8.43 7.54 1vjiA1 GLY 117 HA2 -0.14 0.07 0.37 -0.51 4.01 3.79 1vjiA1 GLY 117 HA3 -0.30 -0.01 0.24 -0.51 4.01 3.43 1vjiA1 PHE 118 H -0.07 0.39 -0.40 -0.55 8.34 7.71 1vjiA1 PHE 118 HA -0.01 0.06 0.68 -0.75 4.62 4.60 1vjiA1 PHE 118 HB2 -0.07 0.07 0.08 -0.04 3.15 3.19 1vjiA1 PHE 118 HB3 -0.06 0.06 -0.02 -0.04 3.06 3.00 1vjiA1 PHE 118 HD2 -0.04 -0.06 -0.08 -0.04 7.28 7.06 1vjiA1 PHE 118 HE2 -0.03 0.01 -0.23 -0.04 7.38 7.09 1vjiA1 PHE 118 HZ 0.02 -0.05 -0.15 -0.04 7.32 7.10 1vjiA1 GLN 119 H 0.02 0.38 -0.23 -0.55 8.47 8.09 1vjiA1 GLN 119 HA 0.01 0.19 0.94 -0.75 4.36 4.76 1vjiA1 GLN 119 HB2 0.00 0.16 -0.00 -0.04 2.15 2.27 1vjiA1 GLN 119 HB3 -0.00 -0.06 -0.07 -0.04 2.02 1.85 1vjiA1 GLN 119 HG2 0.03 0.06 -0.25 -0.04 2.40 2.20 1vjiA1 GLN 119 HG3 0.00 0.02 -0.55 -0.04 2.39 1.83 1vjiA1 GLN 119 HE21 -0.12 0.05 -0.01 -0.04 6.97 6.85 1vjiA1 GLN 119 HE22 0.01 -0.03 -0.16 -0.04 7.69 7.47 1vjiA1 PRO 120 HA 0.02 0.03 0.47 -0.51 4.44 4.45 1vjiA1 PRO 120 HB2 0.00 -0.00 0.02 -0.04 2.28 2.25 1vjiA1 PRO 120 HB3 0.02 -0.01 0.09 -0.04 2.02 2.09 1vjiA1 PRO 120 HG2 -0.03 -0.11 -0.05 -0.04 2.03 1.80 1vjiA1 PRO 120 HG3 0.01 0.14 0.08 -0.04 2.03 2.23 1vjiA1 PRO 120 HD2 -0.02 0.05 0.14 -0.04 3.68 3.80 1vjiA1 PRO 120 HD3 -0.03 0.31 0.30 -0.04 3.65 4.19 1vjiA1 ASN 121 H 0.01 0.12 0.18 -0.55 8.53 8.29 1vjiA1 ASN 121 HA 0.00 -0.00 0.32 -0.75 4.76 4.33 1vjiA1 ASN 121 HB2 -0.00 0.14 0.12 -0.04 2.88 3.10 1vjiA1 ASN 121 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.87 1vjiA1 ASN 121 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 1vjiA1 ASN 121 HD22 -0.00 0.05 -0.10 -0.04 7.74 7.64 1vjiA1 GLY 122 H -0.01 0.25 -0.20 -0.55 8.43 7.93 1vjiA1 GLY 122 HA2 -0.02 0.39 0.26 -0.51 4.01 4.13 1vjiA1 GLY 122 HA3 -0.02 -0.09 0.44 -0.51 4.01 3.83 1vjiA1 LYS 123 H -0.01 0.30 -0.44 -0.55 8.42 7.72 1vjiA1 LYS 123 HA -0.01 0.04 0.30 -0.75 4.32 3.89 1vjiA1 LYS 123 HB2 -0.01 0.08 0.00 -0.04 1.87 1.90 1vjiA1 LYS 123 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1vjiA1 LYS 123 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.34 1vjiA1 LYS 123 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.39 1vjiA1 LYS 123 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1vjiA1 LYS 123 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.66 1vjiA1 LYS 123 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1vjiA1 LYS 123 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1vjiA1 ALA 124 H -0.01 0.01 0.09 -0.55 8.40 7.95 1vjiA1 ALA 124 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1vjiA1 ALA 124 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1vjiA1 PRO 125 HA 0.01 0.05 0.38 -0.51 4.44 4.37 1vjiA1 PRO 125 HB2 0.01 -0.01 -0.19 -0.04 2.28 2.04 1vjiA1 PRO 125 HB3 0.01 0.21 -0.10 -0.04 2.02 2.10 1vjiA1 PRO 125 HG2 0.05 0.25 -0.27 -0.04 2.03 2.02 1vjiA1 PRO 125 HG3 0.04 -0.05 -0.36 -0.04 2.03 1.62 1vjiA1 PRO 125 HD2 0.01 0.35 -0.02 -0.04 3.68 3.98 1vjiA1 PRO 125 HD3 0.01 -0.01 -0.02 -0.04 3.65 3.59 1vjiA1 ILE 126 H 0.04 0.17 0.05 -0.55 8.25 7.97 1vjiA1 ILE 126 HA -0.03 0.26 0.79 -0.75 4.18 4.46 1vjiA1 ILE 126 HB -0.03 -0.02 -0.02 -0.04 1.89 1.78 1vjiA1 ILE 126 HG12 0.11 0.06 0.00 -0.04 1.49 1.62 1vjiA1 ILE 126 HG13 0.11 -0.07 -0.05 -0.04 1.21 1.16 1vjiA1 ILE 126 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.79 1vjiA1 ILE 126 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.62 1vjiA1 SER 127 H -0.08 0.56 0.20 -0.55 8.46 8.60 1vjiA1 SER 127 HA -0.08 0.03 0.58 -0.75 4.49 4.27 1vjiA1 SER 127 HB2 -0.07 0.06 -0.32 -0.04 3.95 3.57 1vjiA1 SER 127 HB3 -0.12 0.39 -0.11 -0.04 3.93 4.05 1vjiA1 CYS 128 H -0.44 0.19 0.07 -0.55 8.50 7.77 1vjiA1 CYS 128 HA -0.81 0.05 0.57 -0.75 4.58 3.64 1vjiA1 CYS 128 HB2 -1.05 -0.01 0.06 -0.04 2.97 1.93 1vjiA1 CYS 128 HB3 -2.67 0.00 0.05 -0.04 2.97 0.31 1vjiA1 SER 129 H -0.24 0.10 -0.28 -0.55 8.46 7.49 1vjiA1 SER 129 HA -0.15 0.16 0.73 -0.75 4.49 4.48 1vjiA1 SER 129 HB2 -0.11 -0.05 0.12 -0.04 3.95 3.87 1vjiA1 SER 129 HB3 -0.18 -0.05 -0.14 -0.04 3.93 3.52 1vjiA1 ASP 130 H -0.08 0.13 0.05 -0.55 8.40 7.95 1vjiA1 ASP 130 HA -0.06 0.42 0.76 -0.75 4.63 4.99 1vjiA1 ASP 130 HB2 -0.04 0.12 0.20 -0.04 2.71 2.95 1vjiA1 ASP 130 HB3 -0.05 -0.16 0.07 -0.04 2.70 2.51 1vjiA1 LYS 131 H -0.09 -0.03 -0.26 -0.55 8.42 7.50 1vjiA1 LYS 131 HA -0.05 0.08 0.54 -0.75 4.32 4.14 1vjiA1 LYS 131 HB2 -0.08 -0.03 0.13 -0.04 1.87 1.85 1vjiA1 LYS 131 HB3 -0.07 0.11 -0.04 -0.04 1.79 1.76 1vjiA1 LYS 131 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 1vjiA1 LYS 131 HG3 -0.07 -0.13 0.02 -0.04 1.46 1.24 1vjiA1 LYS 131 HD2 -0.07 0.09 0.12 -0.04 1.69 1.79 1vjiA1 LYS 131 HD3 -0.05 -0.01 0.07 -0.04 1.68 1.65 1vjiA1 LYS 131 HE2 -0.05 -0.11 -0.10 -0.04 2.99 2.69 1vjiA1 LYS 131 HE3 -0.05 0.14 -0.05 -0.04 2.99 2.99 1vjiA1 PRO 132 HA -0.03 0.09 0.34 -0.51 4.44 4.33 1vjiA1 PRO 132 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1vjiA1 PRO 132 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1vjiA1 PRO 132 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 1vjiA1 PRO 132 HG3 -0.02 0.00 0.11 -0.04 2.03 2.08 1vjiA1 PRO 132 HD2 -0.04 0.02 0.24 -0.04 3.68 3.86 1vjiA1 PRO 132 HD3 -0.03 0.25 0.33 -0.04 3.65 4.15 1vjiA1 LEU 133 H -0.02 0.26 0.11 -0.55 8.37 8.17 1vjiA1 LEU 133 HA -0.12 0.12 0.69 -0.75 4.35 4.28 1vjiA1 LEU 133 HB2 -0.24 0.08 -0.04 -0.04 1.64 1.39 1vjiA1 LEU 133 HB3 -0.26 0.07 0.09 -0.04 1.64 1.50 1vjiA1 LEU 133 HG -0.70 -0.06 -0.31 -0.04 1.64 0.53 1vjiA1 LEU 133 HD13 -0.30 -0.03 -0.13 -0.04 0.93 0.43 1vjiA1 LEU 133 HD23 -1.06 0.01 -0.10 -0.04 0.89 -0.30 1vjiA1 MET 134 H -0.07 0.13 0.11 -0.55 8.47 8.10 1vjiA1 MET 134 HA 0.01 -0.03 0.34 -0.75 4.52 4.08 1vjiA1 MET 134 HB2 0.23 0.14 -0.04 -0.04 2.15 2.45 1vjiA1 MET 134 HB3 0.10 -0.07 0.17 -0.04 2.03 2.19 1vjiA1 MET 134 HG2 -0.02 -0.01 0.06 -0.04 2.63 2.62 1vjiA1 MET 134 HG3 -0.12 0.01 -0.07 -0.04 2.56 2.34 1vjiA1 MET 134 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 1vjiA1 PRO 135 HA 0.03 0.15 0.32 -0.51 4.44 4.43 1vjiA1 PRO 135 HB2 0.00 0.02 -0.10 -0.04 2.28 2.16 1vjiA1 PRO 135 HB3 0.00 0.06 0.02 -0.04 2.02 2.07 1vjiA1 PRO 135 HG2 -0.00 -0.04 0.01 -0.04 2.03 1.96 1vjiA1 PRO 135 HG3 -0.01 0.11 -0.02 -0.04 2.03 2.07 1vjiA1 PRO 135 HD2 -0.01 -0.02 0.09 -0.04 3.68 3.70 1vjiA1 PRO 135 HD3 -0.01 0.23 -0.48 -0.04 3.65 3.35 1vjiA1 GLN 136 H 0.02 0.02 -0.32 -0.55 8.47 7.64 1vjiA1 GLN 136 HA 0.01 0.09 0.45 -0.75 4.36 4.15 1vjiA1 GLN 136 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 1vjiA1 GLN 136 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1vjiA1 GLN 136 HG2 0.03 0.10 -0.30 -0.04 2.40 2.19 1vjiA1 GLN 136 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.28 1vjiA1 GLN 136 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1vjiA1 GLN 136 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1vjiA1 ILE 137 H 0.05 0.67 -0.30 -0.55 8.25 8.12 1vjiA1 ILE 137 HA 0.01 0.13 0.91 -0.75 4.18 4.47 1vjiA1 ILE 137 HB 0.09 0.10 0.16 -0.04 1.89 2.20 1vjiA1 ILE 137 HG12 0.02 0.06 -0.09 -0.04 1.49 1.44 1vjiA1 ILE 137 HG13 0.04 -0.12 -0.22 -0.04 1.21 0.87 1vjiA1 ILE 137 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 1vjiA1 ILE 137 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 1vjiA1 ARG 138 H -0.01 0.19 0.14 -0.55 8.46 8.23 1vjiA1 ARG 138 HA -0.04 0.05 0.70 -0.75 4.34 4.30 1vjiA1 ARG 138 HB2 -0.02 -0.02 -0.06 -0.04 1.90 1.76 1vjiA1 ARG 138 HB3 -0.03 0.22 -0.11 -0.04 1.80 1.84 1vjiA1 ARG 138 HG2 -0.01 -0.02 -0.42 -0.04 1.67 1.18 1vjiA1 ARG 138 HG3 -0.01 0.01 -0.47 -0.04 1.67 1.16 1vjiA1 ARG 138 HD2 -0.00 -0.03 -0.09 -0.04 3.22 3.05 1vjiA1 ARG 138 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 1vjiA1 SER 139 H -0.06 0.33 0.03 -0.55 8.46 8.22 1vjiA1 SER 139 HA -0.06 0.03 0.57 -0.75 4.49 4.28 1vjiA1 SER 139 HB2 -0.05 -0.00 -0.10 -0.04 3.95 3.76 1vjiA1 SER 139 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.88 1vjiA1 ASN 140 H -0.03 0.08 0.11 -0.55 8.53 8.14 1vjiA1 ASN 140 HA -0.02 0.02 0.31 -0.75 4.76 4.32 1vjiA1 ASN 140 HB2 -0.02 -0.03 0.18 -0.04 2.88 2.97 1vjiA1 ASN 140 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 1vjiA1 ASN 140 HD21 -0.00 0.01 0.04 -0.04 7.03 7.03 1vjiA1 ASN 140 HD22 -0.01 -0.01 0.08 -0.04 7.74 7.76 1vjiA1 GLY 141 H -0.02 0.15 0.10 -0.55 8.43 8.12 1vjiA1 GLY 141 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 1vjiA1 GLY 141 HA3 -0.02 0.09 0.69 -0.51 4.01 4.27 1vjiA1 ILE 142 H -0.02 0.21 -0.07 -0.55 8.25 7.82 1vjiA1 ILE 142 HA -0.02 -0.02 0.39 -0.75 4.18 3.78 1vjiA1 ILE 142 HB -0.03 -0.05 -0.00 -0.04 1.89 1.77 1vjiA1 ILE 142 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 1vjiA1 ILE 142 HG13 -0.03 0.00 0.10 -0.04 1.21 1.24 1vjiA1 ILE 142 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.90 1vjiA1 ILE 142 HD13 -0.04 0.04 -0.12 -0.04 0.88 0.72 1vjiA1 ASP 143 H -0.02 0.08 0.16 -0.55 8.40 8.08 1vjiA1 ASP 143 HA -0.01 0.18 0.56 -0.75 4.63 4.61 1vjiA1 ASP 143 HB2 -0.01 0.02 0.17 -0.04 2.71 2.85 1vjiA1 ASP 143 HB3 -0.01 0.00 0.15 -0.04 2.70 2.80 1vjiA1 GLU 144 H -0.02 0.16 -0.97 -0.55 8.60 7.22 1vjiA1 GLU 144 HA -0.02 0.08 0.56 -0.75 4.29 4.15 1vjiA1 GLU 144 HB2 -0.02 -0.04 -0.05 -0.04 2.09 1.94 1vjiA1 GLU 144 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.86 1vjiA1 GLU 144 HG2 -0.04 0.29 -0.29 -0.04 2.34 2.26 1vjiA1 GLU 144 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.22 1vjiA1 ALA 145 H -0.01 0.09 0.14 -0.55 8.40 8.08 1vjiA1 ALA 145 HA -0.01 0.19 0.39 -0.75 4.34 4.15 1vjiA1 ALA 145 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1vjiA1 LEU 146 H -0.06 0.66 0.31 -0.55 8.37 8.73 1vjiA1 LEU 146 HA -0.17 0.00 0.49 -0.75 4.35 3.92 1vjiA1 LEU 146 HB2 -0.19 -0.09 -0.19 -0.04 1.64 1.13 1vjiA1 LEU 146 HB3 -0.23 0.15 -0.01 -0.04 1.64 1.51 1vjiA1 LEU 146 HG -1.18 0.07 -0.40 -0.04 1.64 0.08 1vjiA1 LEU 146 HD13 -0.28 -0.02 -0.03 -0.04 0.93 0.56 1vjiA1 LEU 146 HD23 -0.45 -0.00 -0.11 -0.04 0.89 0.29 1vjiA1 PHE 147 H 0.05 0.18 -0.05 -0.55 8.34 7.98 1vjiA1 PHE 147 HA -0.02 0.28 0.98 -0.75 4.62 5.10 1vjiA1 PHE 147 HB2 -0.04 0.15 0.20 -0.04 3.15 3.42 1vjiA1 PHE 147 HB3 -0.04 0.12 0.07 -0.04 3.06 3.17 1vjiA1 PHE 147 HD2 -0.05 0.17 0.01 -0.04 7.28 7.37 1vjiA1 PHE 147 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.11 1vjiA1 PHE 147 HZ -0.03 -0.05 -0.08 -0.04 7.32 7.11 1vjiA1 THR 148 H 0.07 0.17 0.16 -0.55 8.28 8.13 1vjiA1 THR 148 HA 0.02 0.01 0.24 -0.75 4.39 3.91 1vjiA1 THR 148 HB 0.03 0.04 0.14 -0.04 4.32 4.48 1vjiA1 THR 148 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.20 1vjiA1 PRO 149 HA 0.00 0.06 0.34 -0.51 4.44 4.33 1vjiA1 PRO 149 HB2 -0.01 -0.05 0.08 -0.04 2.28 2.26 1vjiA1 PRO 149 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1vjiA1 PRO 149 HG2 -0.00 -0.04 0.12 -0.04 2.03 2.07 1vjiA1 PRO 149 HG3 0.01 0.05 0.16 -0.04 2.03 2.21 1vjiA1 PRO 149 HD2 0.00 0.00 0.21 -0.04 3.68 3.85 1vjiA1 PRO 149 HD3 0.02 0.13 0.23 -0.04 3.65 3.98 1vjiA1 PRO 150 HA -0.02 0.30 0.53 -0.51 4.44 4.74 1vjiA1 PRO 150 HB2 -0.05 -0.03 -0.34 -0.04 2.28 1.82 1vjiA1 PRO 150 HB3 -0.03 -0.00 -0.24 -0.04 2.02 1.70 1vjiA1 PRO 150 HG2 -0.06 -0.07 -0.25 -0.04 2.03 1.61 1vjiA1 PRO 150 HG3 -0.06 0.06 -0.17 -0.04 2.03 1.82 1vjiA1 PRO 150 HD2 -0.03 0.11 -0.22 -0.04 3.68 3.50 1vjiA1 PRO 150 HD3 -0.03 0.10 0.00 -0.04 3.65 3.68 1vjiA1 ARG 151 H -0.03 0.67 0.18 -0.55 8.46 8.74 1vjiA1 ARG 151 HA -0.04 0.06 0.77 -0.75 4.34 4.38 1vjiA1 ARG 151 HB2 -0.02 0.00 0.02 -0.04 1.90 1.86 1vjiA1 ARG 151 HB3 -0.03 0.02 0.04 -0.04 1.80 1.80 1vjiA1 ARG 151 HG2 -0.04 -0.03 -0.46 -0.04 1.67 1.11 1vjiA1 ARG 151 HG3 -0.03 -0.01 -0.08 -0.04 1.67 1.51 1vjiA1 ARG 151 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.05 1vjiA1 ARG 151 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1vjiA1 ARG 152 H -0.05 0.12 -0.04 -0.55 8.46 7.93 1vjiA1 ARG 152 HA -0.11 0.15 0.14 -0.75 4.34 3.77 1vjiA1 ARG 152 HB2 -0.08 -0.10 -0.19 -0.04 1.90 1.50 1vjiA1 ARG 152 HB3 -0.06 -0.04 0.03 -0.04 1.80 1.69 1vjiA1 ARG 152 HG2 -0.07 0.06 -0.40 -0.04 1.67 1.22 1vjiA1 ARG 152 HG3 -0.11 0.21 -0.12 -0.04 1.67 1.60 1vjiA1 ARG 152 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.03 1vjiA1 ARG 152 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1vjiA1 LEU 153 H -0.11 0.50 0.18 -0.55 8.37 8.39 1vjiA1 LEU 153 HA -0.05 -0.01 0.43 -0.75 4.35 3.96 1vjiA1 LEU 153 HB2 -0.08 -0.00 0.05 -0.04 1.64 1.57 1vjiA1 LEU 153 HB3 -0.07 0.03 -0.13 -0.04 1.64 1.42 1vjiA1 LEU 153 HG -0.07 0.08 0.03 -0.04 1.64 1.64 1vjiA1 LEU 153 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.62 1vjiA1 LEU 153 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 1vjiA1 GLY 154 H -0.04 0.12 0.15 -0.55 8.43 8.12 1vjiA1 GLY 154 HA2 -0.02 0.12 0.61 -0.51 4.01 4.20 1vjiA1 GLY 154 HA3 -0.02 0.01 0.34 -0.51 4.01 3.84 1vjiA1 ILE 155 H -0.00 0.18 0.16 -0.55 8.25 8.04 1vjiA1 ILE 155 HA -0.07 0.12 0.55 -0.75 4.18 4.03 1vjiA1 ILE 155 HB 0.07 0.02 0.16 -0.04 1.89 2.09 1vjiA1 ILE 155 HG12 0.17 0.04 0.01 -0.04 1.49 1.66 1vjiA1 ILE 155 HG13 0.16 0.02 0.10 -0.04 1.21 1.45 1vjiA1 ILE 155 HG23 0.05 0.01 -0.02 -0.04 0.93 0.93 1vjiA1 ILE 155 HD13 0.24 -0.01 0.04 -0.04 0.88 1.12 1vjiA1 GLU 156 H 0.00 0.07 -0.18 -0.55 8.60 7.95 1vjiA1 GLU 156 HA 0.02 0.12 0.53 -0.75 4.29 4.21 1vjiA1 GLU 156 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1vjiA1 GLU 156 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 1vjiA1 GLU 156 HG2 0.02 0.04 0.05 -0.04 2.34 2.40 1vjiA1 GLU 156 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1vjiA1 GLU 157 H -0.03 0.38 -0.50 -0.55 8.60 7.90 1vjiA1 GLU 157 HA -0.01 0.20 0.83 -0.75 4.29 4.55 1vjiA1 GLU 157 HB2 -0.04 0.03 -0.08 -0.04 2.09 1.96 1vjiA1 GLU 157 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1vjiA1 GLU 157 HG2 -0.02 -0.05 -0.09 -0.04 2.34 2.15 1vjiA1 GLU 157 HG3 -0.03 0.15 0.10 -0.04 2.34 2.51 1vjiA1 ILE 158 H -0.08 0.37 -0.24 -0.55 8.25 7.76 1vjiA1 ILE 158 HA -0.09 0.08 0.40 -0.75 4.18 3.81 1vjiA1 ILE 158 HB -0.35 0.12 0.11 -0.04 1.89 1.73 1vjiA1 ILE 158 HG12 -0.24 -0.02 -0.10 -0.04 1.49 1.10 1vjiA1 ILE 158 HG13 -0.18 0.09 -0.04 -0.04 1.21 1.03 1vjiA1 ILE 158 HG23 -0.47 -0.01 -0.13 -0.04 0.93 0.29 1vjiA1 ILE 158 HD13 -0.50 0.00 -0.06 -0.04 0.88 0.28 1vjiA1 PRO 159 HA 0.04 0.08 0.61 -0.51 4.44 4.66 1vjiA1 PRO 159 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 1vjiA1 PRO 159 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 1vjiA1 PRO 159 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 1vjiA1 PRO 159 HG3 0.09 0.04 0.05 -0.04 2.03 2.18 1vjiA1 PRO 159 HD2 0.00 0.16 -0.08 -0.04 3.68 3.72 1vjiA1 PRO 159 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 1vjiA1 GLY 160 H 0.01 0.25 -0.51 -0.55 8.43 7.64 1vjiA1 GLY 160 HA2 0.03 0.10 0.48 -0.51 4.01 4.10 1vjiA1 GLY 160 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 1vjiA1 ILE 161 H 0.04 0.32 -0.39 -0.55 8.25 7.67 1vjiA1 ILE 161 HA 0.06 0.15 0.79 -0.75 4.18 4.43 1vjiA1 ILE 161 HB 0.07 0.12 0.11 -0.04 1.89 2.15 1vjiA1 ILE 161 HG12 -0.03 -0.07 -0.00 -0.04 1.49 1.35 1vjiA1 ILE 161 HG13 -0.00 0.06 -0.15 -0.04 1.21 1.08 1vjiA1 ILE 161 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.87 1vjiA1 ILE 161 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.67 1vjiA1 VAL 162 H 0.08 0.55 0.13 -0.55 8.24 8.45 1vjiA1 VAL 162 HA -0.06 0.05 0.51 -0.75 4.13 3.88 1vjiA1 VAL 162 HB 0.01 0.06 0.17 -0.04 2.12 2.33 1vjiA1 VAL 162 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.62 1vjiA1 VAL 162 HG23 -0.10 0.05 0.00 -0.04 0.95 0.86 1vjiA1 ASN 163 H 0.05 0.45 -0.09 -0.55 8.53 8.39 1vjiA1 ASN 163 HA 0.04 0.10 0.65 -0.75 4.76 4.80 1vjiA1 ASN 163 HB2 0.03 0.11 0.12 -0.04 2.88 3.10 1vjiA1 ASN 163 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.75 1vjiA1 ASN 163 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1vjiA1 ASN 163 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1vjiA1 ASP 164 H 0.09 0.11 -0.69 -0.55 8.40 7.37 1vjiA1 ASP 164 HA 0.03 0.09 0.53 -0.75 4.63 4.52 1vjiA1 ASP 164 HB2 0.08 0.31 0.18 -0.04 2.71 3.24 1vjiA1 ASP 164 HB3 -0.08 -0.04 -0.06 -0.04 2.70 2.47 1vjiA1 PHE 165 H 0.34 0.33 -0.21 -0.55 8.34 8.24 1vjiA1 PHE 165 HA 0.02 0.05 0.55 -0.75 4.62 4.49 1vjiA1 PHE 165 HB2 -0.09 0.15 0.13 -0.04 3.15 3.31 1vjiA1 PHE 165 HB3 -0.06 0.02 -0.02 -0.04 3.06 2.96 1vjiA1 PHE 165 HD2 -0.02 0.15 -0.01 -0.04 7.28 7.37 1vjiA1 PHE 165 HE2 0.09 0.04 -0.13 -0.04 7.38 7.33 1vjiA1 PHE 165 HZ 0.15 -0.16 -0.12 -0.04 7.32 7.16 1vjiA1 ARG 166 H 0.10 0.19 -0.39 -0.55 8.46 7.81 1vjiA1 ARG 166 HA 0.04 0.05 0.20 -0.75 4.34 3.88 1vjiA1 ARG 166 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 1vjiA1 ARG 166 HB3 0.04 0.04 0.16 -0.04 1.80 2.00 1vjiA1 ARG 166 HG2 0.02 -0.03 -0.11 -0.04 1.67 1.51 1vjiA1 ARG 166 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 1vjiA1 ARG 166 HD2 0.01 0.16 0.16 -0.04 3.22 3.51 1vjiA1 ARG 166 HD3 0.02 -0.09 0.03 -0.04 3.22 3.14 1vjiA1 LEU 167 H 0.05 0.39 -0.31 -0.55 8.37 7.96 1vjiA1 LEU 167 HA 0.04 0.04 0.36 -0.75 4.35 4.04 1vjiA1 LEU 167 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 1vjiA1 LEU 167 HB3 0.06 0.10 0.18 -0.04 1.64 1.93 1vjiA1 LEU 167 HG 0.07 -0.05 -0.01 -0.04 1.64 1.61 1vjiA1 LEU 167 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 1vjiA1 LEU 167 HD23 0.13 0.00 -0.00 -0.04 0.89 0.98 1vjiA1 ALA 168 H 0.03 0.51 -0.01 -0.55 8.40 8.39 1vjiA1 ALA 168 HA 0.08 0.17 0.66 -0.75 4.34 4.49 1vjiA1 ALA 168 HB3 -0.00 0.00 0.10 -0.04 1.41 1.46 1vjiA1 ALA 169 H 0.02 0.51 -0.31 -0.55 8.40 8.08 1vjiA1 ALA 169 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 1vjiA1 ALA 169 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 1vjiA1 ARG 170 H 0.01 0.38 -0.09 -0.55 8.46 8.21 1vjiA1 ARG 170 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1vjiA1 ARG 170 HB2 0.02 0.01 0.13 -0.04 1.90 2.01 1vjiA1 ARG 170 HB3 0.03 0.18 0.24 -0.04 1.80 2.21 1vjiA1 ARG 170 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.57 1vjiA1 ARG 170 HG3 0.03 -0.03 -0.40 -0.04 1.67 1.23 1vjiA1 ARG 170 HD2 0.01 0.07 0.05 -0.04 3.22 3.31 1vjiA1 ARG 170 HD3 0.02 -0.04 0.00 -0.04 3.22 3.17 1vjiA1 ASN 171 H 0.04 0.57 -0.09 -0.55 8.53 8.50 1vjiA1 ASN 171 HA 0.05 -0.04 0.50 -0.75 4.76 4.52 1vjiA1 ASN 171 HB2 0.08 0.21 0.19 -0.04 2.88 3.32 1vjiA1 ASN 171 HB3 0.10 -0.14 0.02 -0.04 2.79 2.73 1vjiA1 ASN 171 HD21 0.11 -0.04 -0.20 -0.04 7.03 6.86 1vjiA1 ASN 171 HD22 0.13 0.07 -0.29 -0.04 7.74 7.61 1vjiA1 ALA 172 H -0.01 0.47 -0.32 -0.55 8.40 7.99 1vjiA1 ALA 172 HA 0.12 -0.01 0.51 -0.75 4.34 4.20 1vjiA1 ALA 172 HB3 -0.17 0.05 0.07 -0.04 1.41 1.33 1vjiA1 MET 173 H 0.00 0.50 -0.07 -0.55 8.47 8.35 1vjiA1 MET 173 HA 0.04 0.16 0.50 -0.75 4.52 4.46 1vjiA1 MET 173 HB2 0.01 0.12 0.19 -0.04 2.15 2.43 1vjiA1 MET 173 HB3 0.02 -0.03 0.03 -0.04 2.03 2.01 1vjiA1 MET 173 HG2 -0.02 0.16 0.08 -0.04 2.63 2.81 1vjiA1 MET 173 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.53 1vjiA1 MET 173 HE3 -0.07 -0.01 -0.30 -0.04 2.10 1.67 1vjiA1 GLU 174 H 0.03 0.48 -0.10 -0.55 8.60 8.47 1vjiA1 GLU 174 HA 0.03 -0.00 0.35 -0.75 4.29 3.91 1vjiA1 GLU 174 HB2 0.05 0.06 0.17 -0.04 2.09 2.33 1vjiA1 GLU 174 HB3 0.04 -0.05 -0.11 -0.04 1.99 1.83 1vjiA1 GLU 174 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 1vjiA1 GLU 174 HG3 0.03 0.08 0.02 -0.04 2.34 2.43 1vjiA1 ALA 175 H 0.05 0.44 -0.36 -0.55 8.40 7.99 1vjiA1 ALA 175 HA 0.02 0.04 0.64 -0.75 4.34 4.28 1vjiA1 ALA 175 HB3 0.03 -0.04 0.09 -0.04 1.41 1.45 1vjiA1 GLY 176 H 0.01 0.43 -0.46 -0.55 8.43 7.86 1vjiA1 GLY 176 HA2 0.04 0.10 0.32 -0.51 4.01 3.95 1vjiA1 GLY 176 HA3 0.02 -0.02 0.47 -0.51 4.01 3.96 1vjiA1 PHE 177 H 0.01 0.39 0.00 -0.55 8.34 8.19 1vjiA1 PHE 177 HA -0.03 0.03 0.47 -0.75 4.62 4.33 1vjiA1 PHE 177 HB2 -0.24 -0.02 -0.08 -0.04 3.15 2.77 1vjiA1 PHE 177 HB3 -0.29 0.01 0.13 -0.04 3.06 2.86 1vjiA1 PHE 177 HD2 -0.62 0.07 -0.11 -0.04 7.28 6.58 1vjiA1 PHE 177 HE2 -1.77 -0.02 -0.12 -0.04 7.38 5.43 1vjiA1 PHE 177 HZ -2.36 -0.04 -0.08 -0.04 7.32 4.81 1vjiA1 ASP 178 H 0.30 0.46 0.36 -0.55 8.40 8.97 1vjiA1 ASP 178 HA 0.21 0.14 0.54 -0.75 4.63 4.76 1vjiA1 ASP 178 HB2 0.32 -0.09 0.03 -0.04 2.71 2.94 1vjiA1 ASP 178 HB3 0.37 -0.00 0.10 -0.04 2.70 3.12 1vjiA1 GLY 179 H -0.27 0.21 0.05 -0.55 8.43 7.88 1vjiA1 GLY 179 HA2 -0.49 0.19 0.49 -0.51 4.01 3.69 1vjiA1 GLY 179 HA3 -1.94 0.03 0.28 -0.51 4.01 1.87 1vjiA1 VAL 180 H -0.67 0.71 0.29 -0.55 8.24 8.02 1vjiA1 VAL 180 HA -0.31 0.16 0.91 -0.75 4.13 4.13 1vjiA1 VAL 180 HB -0.20 0.09 0.11 -0.04 2.12 2.08 1vjiA1 VAL 180 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.63 1vjiA1 VAL 180 HG23 -0.24 0.01 -0.10 -0.04 0.95 0.58 1vjiA1 GLU 181 H -0.08 0.63 0.03 -0.55 8.60 8.64 1vjiA1 GLU 181 HA 0.03 0.21 0.87 -0.75 4.29 4.64 1vjiA1 GLU 181 HB2 0.33 0.03 -0.23 -0.04 2.09 2.18 1vjiA1 GLU 181 HB3 0.03 -0.05 -0.09 -0.04 1.99 1.84 1vjiA1 GLU 181 HG2 0.02 -0.05 -0.52 -0.04 2.34 1.75 1vjiA1 GLU 181 HG3 0.13 -0.02 -0.37 -0.04 2.34 2.04 1vjiA1 ILE 182 H -0.04 0.78 0.29 -0.55 8.25 8.73 1vjiA1 ILE 182 HA 0.11 0.14 0.70 -0.75 4.18 4.38 1vjiA1 ILE 182 HB -0.06 -0.02 0.27 -0.04 1.89 2.03 1vjiA1 ILE 182 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.37 1vjiA1 ILE 182 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.14 1vjiA1 ILE 182 HG23 -0.12 -0.03 -0.16 -0.04 0.93 0.58 1vjiA1 ILE 182 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.67 1vjiA1 HIS 183 H 0.33 0.76 0.32 -0.55 8.41 9.28 1vjiA1 HIS 183 HA 0.07 0.06 0.42 -0.75 4.63 4.43 1vjiA1 HIS 183 HB2 0.11 0.07 -0.17 -0.04 3.26 3.23 1vjiA1 HIS 183 HB3 0.37 -0.09 0.22 -0.04 3.20 3.65 1vjiA1 HIS 183 HD2 -0.16 -0.02 -0.13 -0.04 6.97 6.62 1vjiA1 HIS 183 HE1 0.25 -0.10 -0.38 -0.04 7.75 7.48 1vjiA1 GLY 184 H 0.15 0.50 0.30 -0.55 8.43 8.83 1vjiA1 GLY 184 HA2 0.12 -0.04 0.71 -0.51 4.01 4.29 1vjiA1 GLY 184 HA3 0.06 0.06 0.37 -0.51 4.01 3.99 1vjiA1 ALA 185 H 0.57 0.13 -0.42 -0.55 8.40 8.13 1vjiA1 ALA 185 HA 0.13 0.15 0.88 -0.75 4.34 4.74 1vjiA1 ALA 185 HB3 0.17 -0.00 -0.28 -0.04 1.41 1.25 1vjiA1 ASN 186 H 0.12 0.15 0.08 -0.55 8.53 8.32 1vjiA1 ASN 186 HA 0.12 0.00 0.26 -0.75 4.76 4.39 1vjiA1 ASN 186 HB2 0.49 0.05 -0.46 -0.04 2.88 2.92 1vjiA1 ASN 186 HB3 0.22 0.06 0.05 -0.04 2.79 3.08 1vjiA1 ASN 186 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1vjiA1 ASN 186 HD22 0.19 0.04 -0.12 -0.04 7.74 7.82 1vjiA1 GLY 187 H 0.00 0.02 -0.34 -0.55 8.43 7.56 1vjiA1 GLY 187 HA2 -0.08 0.01 0.14 -0.51 4.01 3.56 1vjiA1 GLY 187 HA3 -0.20 0.24 0.18 -0.51 4.01 3.72 1vjiA1 TYR 188 H -0.07 0.25 -0.29 -0.55 8.29 7.63 1vjiA1 TYR 188 HA -0.01 0.35 0.68 -0.75 4.56 4.83 1vjiA1 TYR 188 HB2 -0.07 0.01 0.07 -0.04 3.06 3.03 1vjiA1 TYR 188 HB3 -0.02 0.02 0.24 -0.04 2.98 3.17 1vjiA1 TYR 188 HD2 -0.09 0.07 -0.00 -0.04 7.15 7.08 1vjiA1 TYR 188 HE2 0.31 -0.02 -0.05 -0.04 6.85 7.05 1vjiA1 LEU 189 H 0.25 0.61 0.24 -0.55 8.37 8.92 1vjiA1 LEU 189 HA 0.14 0.03 -0.07 -0.75 4.35 3.70 1vjiA1 LEU 189 HB2 0.26 -0.05 -0.17 -0.04 1.64 1.63 1vjiA1 LEU 189 HB3 0.30 -0.01 0.13 -0.04 1.64 2.01 1vjiA1 LEU 189 HG 0.18 0.00 -0.23 -0.04 1.64 1.55 1vjiA1 LEU 189 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1vjiA1 LEU 189 HD23 -0.28 -0.00 -0.10 -0.04 0.89 0.46 1vjiA1 ILE 190 H 0.23 0.14 -0.02 -0.55 8.25 8.04 1vjiA1 ILE 190 HA 0.40 0.07 0.41 -0.75 4.18 4.30 1vjiA1 ILE 190 HB 0.09 -0.01 0.13 -0.04 1.89 2.06 1vjiA1 ILE 190 HG12 -0.25 -0.01 -0.05 -0.04 1.49 1.15 1vjiA1 ILE 190 HG13 0.05 -0.03 0.07 -0.04 1.21 1.26 1vjiA1 ILE 190 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 1vjiA1 ILE 190 HD13 -0.47 0.01 -0.15 -0.04 0.88 0.23 1vjiA1 ASP 191 H 0.14 0.08 -0.26 -0.55 8.40 7.81 1vjiA1 ASP 191 HA 0.09 0.07 0.51 -0.75 4.63 4.54 1vjiA1 ASP 191 HB2 0.09 -0.00 -0.34 -0.04 2.71 2.42 1vjiA1 ASP 191 HB3 0.04 0.10 -0.20 -0.04 2.70 2.61 1vjiA1 GLN 192 H 0.10 0.63 -0.37 -0.55 8.47 8.28 1vjiA1 GLN 192 HA -0.02 0.04 0.36 -0.75 4.36 3.99 1vjiA1 GLN 192 HB2 0.07 0.17 0.05 -0.04 2.15 2.40 1vjiA1 GLN 192 HB3 -0.10 -0.17 -0.04 -0.04 2.02 1.67 1vjiA1 GLN 192 HG2 -0.08 0.01 -0.02 -0.04 2.40 2.27 1vjiA1 GLN 192 HG3 -0.04 0.13 -0.18 -0.04 2.39 2.26 1vjiA1 GLN 192 HE21 0.03 0.15 0.17 -0.04 6.97 7.27 1vjiA1 GLN 192 HE22 -0.04 0.74 0.15 -0.04 7.69 8.50 1vjiA1 PHE 193 H 0.36 0.35 -0.17 -0.55 8.34 8.33 1vjiA1 PHE 193 HA -0.05 -0.03 0.51 -0.75 4.62 4.30 1vjiA1 PHE 193 HB2 0.14 0.11 0.22 -0.04 3.15 3.57 1vjiA1 PHE 193 HB3 0.10 0.17 0.10 -0.04 3.06 3.39 1vjiA1 PHE 193 HD2 -0.14 0.25 0.11 -0.04 7.28 7.46 1vjiA1 PHE 193 HE2 -0.49 -0.05 -0.06 -0.04 7.38 6.74 1vjiA1 PHE 193 HZ -0.58 -0.01 -0.08 -0.04 7.32 6.61 1vjiA1 MET 194 H 0.17 0.27 -0.22 -0.55 8.47 8.15 1vjiA1 MET 194 HA 0.12 0.09 0.36 -0.75 4.52 4.33 1vjiA1 MET 194 HB2 0.09 0.09 0.20 -0.04 2.15 2.49 1vjiA1 MET 194 HB3 0.06 -0.12 -0.02 -0.04 2.03 1.91 1vjiA1 MET 194 HG2 0.12 -0.03 -0.04 -0.04 2.63 2.64 1vjiA1 MET 194 HG3 0.14 0.08 0.04 -0.04 2.56 2.77 1vjiA1 MET 194 HE3 0.06 0.01 -0.05 -0.04 2.10 2.08 1vjiA1 LYS 195 H 0.03 0.41 -0.14 -0.55 8.42 8.17 1vjiA1 LYS 195 HA -0.00 -0.05 0.45 -0.75 4.32 3.96 1vjiA1 LYS 195 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 1vjiA1 LYS 195 HB3 -0.02 0.02 -0.14 -0.04 1.79 1.60 1vjiA1 LYS 195 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1vjiA1 LYS 195 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.47 1vjiA1 LYS 195 HD2 -0.02 0.01 -0.23 -0.04 1.69 1.40 1vjiA1 LYS 195 HD3 -0.02 -0.14 -0.07 -0.04 1.68 1.41 1vjiA1 LYS 195 HE2 -0.06 0.09 0.07 -0.04 2.99 3.05 1vjiA1 LYS 195 HE3 -0.02 -0.14 -0.04 -0.04 2.99 2.75 1vjiA1 ASP 196 H -0.02 0.04 0.26 -0.55 8.40 8.14 1vjiA1 ASP 196 HA -0.03 0.27 0.42 -0.75 4.63 4.54 1vjiA1 ASP 196 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 1vjiA1 ASP 196 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1vjiA1 THR 197 H -0.03 0.17 -0.20 -0.55 8.28 7.67 1vjiA1 THR 197 HA -0.03 0.09 0.49 -0.75 4.39 4.19 1vjiA1 THR 197 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1vjiA1 THR 197 HG23 -0.02 -0.07 -0.09 -0.04 1.22 1.00 1vjiA1 VAL 198 H -0.05 0.19 -0.37 -0.55 8.24 7.46 1vjiA1 VAL 198 HA -0.08 0.22 1.00 -0.75 4.13 4.53 1vjiA1 VAL 198 HB -0.07 0.18 0.14 -0.04 2.12 2.32 1vjiA1 VAL 198 HG13 -0.11 -0.04 -0.06 -0.04 0.97 0.72 1vjiA1 VAL 198 HG23 -0.07 -0.02 -0.04 -0.04 0.95 0.78 1vjiA1 ASN 199 H -0.07 0.65 0.12 -0.55 8.53 8.69 1vjiA1 ASN 199 HA -0.17 -0.04 0.66 -0.75 4.76 4.46 1vjiA1 ASN 199 HB2 -0.13 0.23 0.16 -0.04 2.88 3.10 1vjiA1 ASN 199 HB3 -0.05 0.00 0.08 -0.04 2.79 2.78 1vjiA1 ASN 199 HD21 0.06 0.38 0.30 -0.04 7.03 7.73 1vjiA1 ASN 199 HD22 0.05 0.83 0.34 -0.04 7.74 8.92 1vjiA1 ASP 200 H -0.10 0.19 0.01 -0.55 8.40 7.95 1vjiA1 ASP 200 HA -0.05 0.18 0.70 -0.75 4.63 4.70 1vjiA1 ASP 200 HB2 -0.04 -0.02 0.12 -0.04 2.71 2.73 1vjiA1 ASP 200 HB3 -0.05 0.10 -0.13 -0.04 2.70 2.58 1vjiA1 ARG 201 H -0.08 0.09 -0.16 -0.55 8.46 7.76 1vjiA1 ARG 201 HA -0.05 0.09 0.49 -0.75 4.34 4.11 1vjiA1 ARG 201 HB2 -0.02 -0.00 -0.07 -0.04 1.90 1.77 1vjiA1 ARG 201 HB3 0.00 -0.21 -0.04 -0.04 1.80 1.50 1vjiA1 ARG 201 HG2 -0.12 0.07 0.08 -0.04 1.67 1.67 1vjiA1 ARG 201 HG3 -0.20 -0.03 0.01 -0.04 1.67 1.41 1vjiA1 ARG 201 HD2 -0.36 0.05 0.07 -0.04 3.22 2.95 1vjiA1 ARG 201 HD3 -0.00 0.02 -0.24 -0.04 3.22 2.96 1vjiA1 THR 202 H -0.01 0.11 0.11 -0.55 8.28 7.94 1vjiA1 THR 202 HA -0.01 0.30 0.81 -0.75 4.39 4.74 1vjiA1 THR 202 HB -0.01 0.00 0.20 -0.04 4.32 4.47 1vjiA1 THR 202 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.12 1vjiA1 ASP 203 H 0.03 -0.04 -0.19 -0.55 8.40 7.65 1vjiA1 ASP 203 HA 0.03 0.28 0.78 -0.75 4.63 4.97 1vjiA1 ASP 203 HB2 0.08 -0.08 0.23 -0.04 2.71 2.90 1vjiA1 ASP 203 HB3 0.04 0.07 0.05 -0.04 2.70 2.82 1vjiA1 GLU 204 H 0.07 0.12 0.14 -0.55 8.60 8.39 1vjiA1 GLU 204 HA -0.03 0.18 0.35 -0.75 4.29 4.04 1vjiA1 GLU 204 HB2 -0.12 0.05 0.12 -0.04 2.09 2.09 1vjiA1 GLU 204 HB3 -0.02 0.01 0.10 -0.04 1.99 2.03 1vjiA1 GLU 204 HG2 0.07 -0.09 0.11 -0.04 2.34 2.39 1vjiA1 GLU 204 HG3 -0.21 0.04 -0.08 -0.04 2.34 2.05 1vjiA1 TYR 205 H 0.25 -0.08 -0.31 -0.55 8.29 7.60 1vjiA1 TYR 205 HA 0.12 0.35 0.87 -0.75 4.56 5.14 1vjiA1 TYR 205 HB2 0.13 -0.09 0.01 -0.04 3.06 3.08 1vjiA1 TYR 205 HB3 0.36 0.05 0.14 -0.04 2.98 3.48 1vjiA1 TYR 205 HD2 0.10 -0.06 0.00 -0.04 7.15 7.15 1vjiA1 TYR 205 HE2 0.08 0.01 -0.10 -0.04 6.85 6.81 1vjiA1 GLY 206 H 0.07 0.41 -0.39 -0.55 8.43 7.97 1vjiA1 GLY 206 HA2 0.04 0.19 0.56 -0.51 4.01 4.30 1vjiA1 GLY 206 HA3 0.01 -0.12 0.22 -0.51 4.01 3.62 1vjiA1 GLY 207 H -0.01 0.15 0.09 -0.55 8.43 8.11 1vjiA1 GLY 207 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 1vjiA1 GLY 207 HA3 -0.01 0.16 0.33 -0.51 4.01 3.97 1vjiA1 SER 208 H -0.01 0.24 -0.10 -0.55 8.46 8.04 1vjiA1 SER 208 HA -0.04 0.08 0.46 -0.75 4.49 4.24 1vjiA1 SER 208 HB2 -0.04 0.04 0.15 -0.04 3.95 4.05 1vjiA1 SER 208 HB3 -0.03 0.22 -0.50 -0.04 3.93 3.58 1vjiA1 LEU 209 H -0.08 0.19 0.13 -0.55 8.37 8.06 1vjiA1 LEU 209 HA -0.07 0.15 0.44 -0.75 4.35 4.11 1vjiA1 LEU 209 HB2 -0.11 0.01 0.14 -0.04 1.64 1.63 1vjiA1 LEU 209 HB3 -0.23 -0.03 0.13 -0.04 1.64 1.47 1vjiA1 LEU 209 HG -0.62 0.03 -0.19 -0.04 1.64 0.83 1vjiA1 LEU 209 HD13 -0.04 0.01 0.08 -0.04 0.93 0.93 1vjiA1 LEU 209 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 1vjiA1 GLN 210 H -0.18 0.09 -0.15 -0.55 8.47 7.68 1vjiA1 GLN 210 HA -0.21 0.11 0.29 -0.75 4.36 3.79 1vjiA1 GLN 210 HB2 -0.08 -0.06 0.05 -0.04 2.15 2.02 1vjiA1 GLN 210 HB3 -0.02 0.08 -0.08 -0.04 2.02 1.97 1vjiA1 GLN 210 HG2 -0.16 0.05 0.00 -0.04 2.40 2.25 1vjiA1 GLN 210 HG3 -0.20 -0.06 0.03 -0.04 2.39 2.12 1vjiA1 GLN 210 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1vjiA1 GLN 210 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 1vjiA1 ASN 211 H -0.04 0.01 -0.30 -0.55 8.53 7.65 1vjiA1 ASN 211 HA -0.03 0.14 0.39 -0.75 4.76 4.50 1vjiA1 ASN 211 HB2 -0.01 -0.13 -0.27 -0.04 2.88 2.43 1vjiA1 ASN 211 HB3 0.01 -0.07 -0.53 -0.04 2.79 2.16 1vjiA1 ASN 211 HD21 -0.02 -0.17 -0.06 -0.04 7.03 6.74 1vjiA1 ASN 211 HD22 -0.00 0.73 0.07 -0.04 7.74 8.49 1vjiA1 ARG 212 H 0.01 0.28 -0.60 -0.55 8.46 7.60 1vjiA1 ARG 212 HA 0.15 0.23 0.35 -0.75 4.34 4.32 1vjiA1 ARG 212 HB2 0.02 -0.01 0.21 -0.04 1.90 2.07 1vjiA1 ARG 212 HB3 0.07 0.07 0.18 -0.04 1.80 2.07 1vjiA1 ARG 212 HG2 0.04 0.06 0.08 -0.04 1.67 1.80 1vjiA1 ARG 212 HG3 0.01 -0.25 -0.06 -0.04 1.67 1.33 1vjiA1 ARG 212 HD2 0.01 0.13 -0.47 -0.04 3.22 2.85 1vjiA1 ARG 212 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.08 1vjiA1 CYS 213 H 0.09 0.38 -0.08 -0.55 8.50 8.35 1vjiA1 CYS 213 HA 0.15 0.07 0.60 -0.75 4.58 4.65 1vjiA1 CYS 213 HB2 0.41 0.06 0.09 -0.04 2.97 3.48 1vjiA1 CYS 213 HB3 0.25 -0.07 0.09 -0.04 2.97 3.19 1vjiA1 LYS 214 H 0.10 0.38 -0.43 -0.55 8.42 7.91 1vjiA1 LYS 214 HA 0.05 -0.02 0.40 -0.75 4.32 3.99 1vjiA1 LYS 214 HB2 -0.08 0.12 0.16 -0.04 1.87 2.03 1vjiA1 LYS 214 HB3 -0.14 0.04 0.09 -0.04 1.79 1.74 1vjiA1 LYS 214 HG2 -0.17 -0.08 -0.10 -0.04 1.46 1.07 1vjiA1 LYS 214 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.36 1vjiA1 LYS 214 HD2 -0.26 0.10 -0.00 -0.04 1.69 1.50 1vjiA1 LYS 214 HD3 -0.84 -0.07 -0.12 -0.04 1.68 0.61 1vjiA1 LYS 214 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.85 1vjiA1 LYS 214 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.77 1vjiA1 PHE 215 H 0.30 0.32 -0.29 -0.55 8.34 8.12 1vjiA1 PHE 215 HA -0.02 -0.00 0.37 -0.75 4.62 4.22 1vjiA1 PHE 215 HB2 -0.40 0.02 0.10 -0.04 3.15 2.82 1vjiA1 PHE 215 HB3 -0.26 0.14 0.12 -0.04 3.06 3.02 1vjiA1 PHE 215 HD2 -0.44 0.04 -0.02 -0.04 7.28 6.82 1vjiA1 PHE 215 HE2 -0.32 -0.05 -0.16 -0.04 7.38 6.80 1vjiA1 PHE 215 HZ -0.27 -0.03 -0.16 -0.04 7.32 6.82 1vjiA1 PRO 216 HA -0.41 -0.01 0.49 -0.51 4.44 4.00 1vjiA1 PRO 216 HB2 -0.08 0.06 -0.07 -0.04 2.28 2.15 1vjiA1 PRO 216 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 1vjiA1 PRO 216 HG2 0.05 0.19 0.15 -0.04 2.03 2.38 1vjiA1 PRO 216 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 1vjiA1 PRO 216 HD2 0.17 0.08 -0.05 -0.04 3.68 3.84 1vjiA1 PRO 216 HD3 0.19 0.13 0.13 -0.04 3.65 4.05 1vjiA1 LEU 217 H -0.06 0.60 -0.23 -0.55 8.37 8.13 1vjiA1 LEU 217 HA -0.28 0.02 0.43 -0.75 4.35 3.77 1vjiA1 LEU 217 HB2 0.03 0.10 0.09 -0.04 1.64 1.82 1vjiA1 LEU 217 HB3 0.06 -0.02 0.03 -0.04 1.64 1.68 1vjiA1 LEU 217 HG -0.00 0.03 0.03 -0.04 1.64 1.65 1vjiA1 LEU 217 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 1vjiA1 LEU 217 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.70 1vjiA1 GLU 218 H -0.10 0.66 -0.06 -0.55 8.60 8.55 1vjiA1 GLU 218 HA -0.07 0.00 0.44 -0.75 4.29 3.91 1vjiA1 GLU 218 HB2 -0.10 0.15 0.16 -0.04 2.09 2.26 1vjiA1 GLU 218 HB3 -0.03 -0.11 0.07 -0.04 1.99 1.88 1vjiA1 GLU 218 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1vjiA1 GLU 218 HG3 0.04 0.49 0.13 -0.04 2.34 2.95 1vjiA1 ILE 219 H -0.37 0.34 -0.52 -0.55 8.25 7.15 1vjiA1 ILE 219 HA -0.29 0.03 0.31 -0.75 4.18 3.48 1vjiA1 ILE 219 HB -0.52 0.10 0.17 -0.04 1.89 1.60 1vjiA1 ILE 219 HG12 -0.81 -0.03 0.01 -0.04 1.49 0.61 1vjiA1 ILE 219 HG13 -1.10 0.04 -0.01 -0.04 1.21 0.09 1vjiA1 ILE 219 HG23 -0.50 -0.02 -0.10 -0.04 0.93 0.26 1vjiA1 ILE 219 HD13 -1.47 -0.04 -0.05 -0.04 0.88 -0.71 1vjiA1 VAL 220 H -0.32 0.69 0.11 -0.55 8.24 8.17 1vjiA1 VAL 220 HA -0.21 -0.00 0.39 -0.75 4.13 3.55 1vjiA1 VAL 220 HB -0.55 0.10 0.16 -0.04 2.12 1.79 1vjiA1 VAL 220 HG13 -0.31 0.00 -0.13 -0.04 0.97 0.49 1vjiA1 VAL 220 HG23 -0.22 0.02 0.01 -0.04 0.95 0.72 1vjiA1 ASP 221 H -0.33 0.56 -0.37 -0.55 8.40 7.72 1vjiA1 ASP 221 HA -0.09 0.02 0.24 -0.75 4.63 4.05 1vjiA1 ASP 221 HB2 -0.01 0.06 0.07 -0.04 2.71 2.78 1vjiA1 ASP 221 HB3 -0.05 0.08 0.15 -0.04 2.70 2.84 1vjiA1 ALA 222 H -0.10 0.52 -0.06 -0.55 8.40 8.21 1vjiA1 ALA 222 HA -0.01 0.02 0.34 -0.75 4.34 3.93 1vjiA1 ALA 222 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 1vjiA1 VAL 223 H -0.07 0.58 -0.15 -0.55 8.24 8.05 1vjiA1 VAL 223 HA -0.01 0.04 0.53 -0.75 4.13 3.93 1vjiA1 VAL 223 HB -0.07 0.10 0.11 -0.04 2.12 2.22 1vjiA1 VAL 223 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1vjiA1 VAL 223 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1vjiA1 ALA 224 H -0.05 0.65 -0.03 -0.55 8.40 8.42 1vjiA1 ALA 224 HA -0.02 0.08 0.12 -0.75 4.34 3.77 1vjiA1 ALA 224 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1vjiA1 LYS 225 H -0.00 0.39 -0.23 -0.55 8.42 8.03 1vjiA1 LYS 225 HA 0.02 0.06 0.59 -0.75 4.32 4.23 1vjiA1 LYS 225 HB2 0.01 0.07 0.11 -0.04 1.87 2.01 1vjiA1 LYS 225 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 1vjiA1 LYS 225 HG2 0.02 -0.05 0.03 -0.04 1.46 1.43 1vjiA1 LYS 225 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 1vjiA1 LYS 225 HD2 0.03 0.05 -0.16 -0.04 1.69 1.57 1vjiA1 LYS 225 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1vjiA1 LYS 225 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 1vjiA1 LYS 225 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1vjiA1 GLU 226 H -0.00 0.36 -0.21 -0.55 8.60 8.20 1vjiA1 GLU 226 HA 0.01 -0.01 0.51 -0.75 4.29 4.04 1vjiA1 GLU 226 HB2 0.01 -0.02 0.20 -0.04 2.09 2.23 1vjiA1 GLU 226 HB3 -0.00 0.11 0.28 -0.04 1.99 2.33 1vjiA1 GLU 226 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 1vjiA1 GLU 226 HG3 0.00 0.04 -0.17 -0.04 2.34 2.17 1vjiA1 ILE 227 H -0.01 0.48 -0.03 -0.55 8.25 8.13 1vjiA1 ILE 227 HA -0.01 0.18 0.56 -0.75 4.18 4.15 1vjiA1 ILE 227 HB -0.03 0.00 0.07 -0.04 1.89 1.89 1vjiA1 ILE 227 HG12 -0.04 0.13 -0.05 -0.04 1.49 1.49 1vjiA1 ILE 227 HG13 -0.04 0.19 -0.29 -0.04 1.21 1.02 1vjiA1 ILE 227 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 1vjiA1 ILE 227 HD13 -0.12 -0.01 -0.02 -0.04 0.88 0.68 1vjiA1 GLY 228 H -0.00 0.27 -0.19 -0.55 8.43 7.96 1vjiA1 GLY 228 HA2 0.01 0.10 0.45 -0.51 4.01 4.06 1vjiA1 GLY 228 HA3 0.00 0.11 0.83 -0.51 4.01 4.45 1vjiA1 PRO 229 HA 0.02 -0.02 0.42 -0.51 4.44 4.36 1vjiA1 PRO 229 HB2 0.06 0.35 -0.10 -0.04 2.28 2.56 1vjiA1 PRO 229 HB3 0.06 0.02 0.08 -0.04 2.02 2.13 1vjiA1 PRO 229 HG2 0.03 -0.09 0.16 -0.04 2.03 2.09 1vjiA1 PRO 229 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1vjiA1 PRO 229 HD2 0.02 0.07 0.28 -0.04 3.68 4.00 1vjiA1 PRO 229 HD3 0.03 0.19 0.18 -0.04 3.65 4.01 1vjiA1 ASP 230 H 0.03 0.13 -0.19 -0.55 8.40 7.83 1vjiA1 ASP 230 HA 0.09 0.06 0.48 -0.75 4.63 4.51 1vjiA1 ASP 230 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.75 1vjiA1 ASP 230 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 1vjiA1 ARG 231 H 0.06 0.48 -0.59 -0.55 8.46 7.85 1vjiA1 ARG 231 HA 0.37 0.17 0.88 -0.75 4.34 5.00 1vjiA1 ARG 231 HB2 -0.04 0.05 0.04 -0.04 1.90 1.91 1vjiA1 ARG 231 HB3 -0.09 0.07 0.38 -0.04 1.80 2.11 1vjiA1 ARG 231 HG2 0.17 0.01 -0.07 -0.04 1.67 1.74 1vjiA1 ARG 231 HG3 0.04 -0.13 -0.18 -0.04 1.67 1.37 1vjiA1 ARG 231 HD2 0.01 0.18 0.08 -0.04 3.22 3.46 1vjiA1 ARG 231 HD3 0.04 0.12 0.07 -0.04 3.22 3.41 1vjiA1 VAL 232 H 0.11 0.30 -0.06 -0.55 8.24 8.04 1vjiA1 VAL 232 HA -0.08 0.27 1.18 -0.75 4.13 4.75 1vjiA1 VAL 232 HB -0.01 0.05 0.26 -0.04 2.12 2.38 1vjiA1 VAL 232 HG13 -0.09 -0.03 -0.12 -0.04 0.97 0.69 1vjiA1 VAL 232 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 1vjiA1 GLY 233 H -0.12 0.75 0.40 -0.55 8.43 8.91 1vjiA1 GLY 233 HA2 -0.68 0.23 0.93 -0.51 4.01 3.99 1vjiA1 GLY 233 HA3 -1.67 -0.03 0.27 -0.51 4.01 2.07 1vjiA1 ILE 234 H -0.29 0.57 0.26 -0.55 8.25 8.24 1vjiA1 ILE 234 HA -0.07 0.09 0.64 -0.75 4.18 4.09 1vjiA1 ILE 234 HB -0.12 0.04 0.04 -0.04 1.89 1.82 1vjiA1 ILE 234 HG12 -0.05 -0.01 -0.20 -0.04 1.49 1.20 1vjiA1 ILE 234 HG13 -0.04 0.07 0.17 -0.04 1.21 1.37 1vjiA1 ILE 234 HG23 -0.13 0.02 0.03 -0.04 0.93 0.80 1vjiA1 ILE 234 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 1vjiA1 ARG 235 H -0.01 0.54 0.26 -0.55 8.46 8.71 1vjiA1 ARG 235 HA -0.07 0.43 1.03 -0.75 4.34 4.97 1vjiA1 ARG 235 HB2 -0.14 0.02 -0.07 -0.04 1.90 1.66 1vjiA1 ARG 235 HB3 -0.12 -0.18 -0.03 -0.04 1.80 1.44 1vjiA1 ARG 235 HG2 -0.31 0.03 -0.17 -0.04 1.67 1.18 1vjiA1 ARG 235 HG3 -0.85 0.04 -0.12 -0.04 1.67 0.70 1vjiA1 ARG 235 HD2 -0.44 0.03 -0.15 -0.04 3.22 2.61 1vjiA1 ARG 235 HD3 -0.34 -0.09 -0.18 -0.04 3.22 2.57 1vjiA1 LEU 236 H -0.05 0.70 0.35 -0.55 8.37 8.82 1vjiA1 LEU 236 HA 0.03 0.20 0.62 -0.75 4.35 4.46 1vjiA1 LEU 236 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1vjiA1 LEU 236 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 1vjiA1 LEU 236 HG -0.03 -0.04 -0.45 -0.04 1.64 1.08 1vjiA1 LEU 236 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1vjiA1 LEU 236 HD23 0.00 0.04 -0.09 -0.04 0.89 0.80 1vjiA1 SER 237 H 0.04 0.25 0.05 -0.55 8.46 8.25 1vjiA1 SER 237 HA 0.10 0.22 0.57 -0.75 4.49 4.62 1vjiA1 SER 237 HB2 0.08 0.02 0.17 -0.04 3.95 4.18 1vjiA1 SER 237 HB3 0.05 0.09 0.02 -0.04 3.93 4.05 1vjiA1 PRO 238 HA -0.15 0.13 0.40 -0.51 4.44 4.31 1vjiA1 PRO 238 HB2 -0.66 0.17 0.12 -0.04 2.28 1.87 1vjiA1 PRO 238 HB3 -0.20 0.01 0.05 -0.04 2.02 1.85 1vjiA1 PRO 238 HG2 -0.63 0.07 0.03 -0.04 2.03 1.46 1vjiA1 PRO 238 HG3 -0.09 0.07 0.04 -0.04 2.03 2.00 1vjiA1 PRO 238 HD2 0.12 0.19 0.06 -0.04 3.68 4.01 1vjiA1 PRO 238 HD3 0.01 0.09 -0.12 -0.04 3.65 3.59 1vjiA1 PHE 239 H -0.01 0.03 -0.46 -0.55 8.34 7.35 1vjiA1 PHE 239 HA 0.04 0.11 0.46 -0.75 4.62 4.48 1vjiA1 PHE 239 HB2 0.05 0.07 -0.06 -0.04 3.15 3.18 1vjiA1 PHE 239 HB3 0.05 -0.05 0.11 -0.04 3.06 3.13 1vjiA1 PHE 239 HD2 0.06 0.08 -0.03 -0.04 7.28 7.35 1vjiA1 PHE 239 HE2 0.08 0.01 -0.15 -0.04 7.38 7.28 1vjiA1 PHE 239 HZ 0.08 0.13 -0.01 -0.04 7.32 7.48 1vjiA1 ALA 240 H 0.08 0.26 -0.18 -0.55 8.40 8.00 1vjiA1 ALA 240 HA 0.11 0.13 0.49 -0.75 4.34 4.31 1vjiA1 ALA 240 HB3 0.09 -0.02 0.05 -0.04 1.41 1.49 1vjiA1 ASP 241 H 0.09 0.09 0.07 -0.55 8.40 8.11 1vjiA1 ASP 241 HA 0.03 0.22 0.21 -0.75 4.63 4.34 1vjiA1 ASP 241 HB2 0.01 -0.14 0.12 -0.04 2.71 2.66 1vjiA1 ASP 241 HB3 0.03 0.11 -0.13 -0.04 2.70 2.67 1vjiA1 TYR 242 H 0.17 0.03 -0.04 -0.55 8.29 7.90 1vjiA1 TYR 242 HA -0.00 0.01 0.47 -0.75 4.56 4.28 1vjiA1 TYR 242 HB2 0.02 -0.05 0.08 -0.04 3.06 3.07 1vjiA1 TYR 242 HB3 -0.04 -0.02 -0.12 -0.04 2.98 2.76 1vjiA1 TYR 242 HD2 -0.05 0.15 -0.03 -0.04 7.15 7.19 1vjiA1 TYR 242 HE2 0.18 0.03 -0.03 -0.04 6.85 6.98 1vjiA1 MET 243 H -0.45 0.08 0.14 -0.55 8.47 7.69 1vjiA1 MET 243 HA -0.35 -0.01 0.29 -0.75 4.52 3.70 1vjiA1 MET 243 HB2 -0.39 0.19 -0.11 -0.04 2.15 1.80 1vjiA1 MET 243 HB3 -0.43 0.06 0.11 -0.04 2.03 1.73 1vjiA1 MET 243 HG2 -1.53 -0.16 -0.16 -0.04 2.63 0.75 1vjiA1 MET 243 HG3 -0.49 0.08 -0.09 -0.04 2.56 2.02 1vjiA1 MET 243 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.95 1vjiA1 GLU 244 H -0.12 0.08 -0.05 -0.55 8.60 7.97 1vjiA1 GLU 244 HA -0.06 -0.05 0.31 -0.75 4.29 3.73 1vjiA1 GLU 244 HB2 -0.13 0.17 -0.12 -0.04 2.09 1.97 1vjiA1 GLU 244 HB3 -0.07 0.04 0.16 -0.04 1.99 2.07 1vjiA1 GLU 244 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 1vjiA1 GLU 244 HG3 -0.11 -0.08 -0.04 -0.04 2.34 2.06 1vjiA1 SER 245 H -0.04 0.16 -0.40 -0.55 8.46 7.63 1vjiA1 SER 245 HA -0.05 0.25 0.72 -0.75 4.49 4.65 1vjiA1 SER 245 HB2 -0.02 -0.10 -0.01 -0.04 3.95 3.77 1vjiA1 SER 245 HB3 -0.08 0.20 -0.23 -0.04 3.93 3.78 1vjiA1 GLY 246 H -0.02 0.02 -0.16 -0.55 8.43 7.74 1vjiA1 GLY 246 HA2 0.01 0.29 0.41 -0.51 4.01 4.20 1vjiA1 GLY 246 HA3 0.01 -0.01 0.25 -0.51 4.01 3.74 1vjiA1 ASP 247 H -0.01 0.29 0.20 -0.55 8.40 8.33 1vjiA1 ASP 247 HA -0.02 -0.02 0.83 -0.75 4.63 4.67 1vjiA1 ASP 247 HB2 -0.04 0.19 0.10 -0.04 2.71 2.92 1vjiA1 ASP 247 HB3 -0.04 -0.00 0.00 -0.04 2.70 2.61 1vjiA1 THR 248 H -0.01 0.13 0.11 -0.55 8.28 7.96 1vjiA1 THR 248 HA 0.01 0.15 0.42 -0.75 4.39 4.21 1vjiA1 THR 248 HB 0.00 0.04 0.12 -0.04 4.32 4.44 1vjiA1 THR 248 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1vjiA1 ASN 249 H -0.01 -0.02 -0.38 -0.55 8.53 7.58 1vjiA1 ASN 249 HA 0.02 0.26 0.82 -0.75 4.76 5.11 1vjiA1 ASN 249 HB2 0.00 0.10 -0.14 -0.04 2.88 2.80 1vjiA1 ASN 249 HB3 -0.00 -0.04 0.15 -0.04 2.79 2.85 1vjiA1 ASN 249 HD21 0.01 0.03 0.02 -0.04 7.03 7.06 1vjiA1 ASN 249 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1vjiA1 PRO 250 HA -0.14 0.07 0.32 -0.51 4.44 4.17 1vjiA1 PRO 250 HB2 -0.32 -0.05 -0.13 -0.04 2.28 1.74 1vjiA1 PRO 250 HB3 -0.12 0.27 0.20 -0.04 2.02 2.33 1vjiA1 PRO 250 HG2 0.19 0.01 0.07 -0.04 2.03 2.25 1vjiA1 PRO 250 HG3 0.09 0.13 0.09 -0.04 2.03 2.30 1vjiA1 PRO 250 HD2 0.06 0.11 0.09 -0.04 3.68 3.90 1vjiA1 PRO 250 HD3 0.03 0.34 -0.25 -0.04 3.65 3.72 1vjiA1 GLY 251 H 0.09 0.17 -0.14 -0.55 8.43 8.01 1vjiA1 GLY 251 HA2 0.26 0.13 0.47 -0.51 4.01 4.36 1vjiA1 GLY 251 HA3 0.16 0.10 0.28 -0.51 4.01 4.04 1vjiA1 ALA 252 H 0.03 0.18 -0.26 -0.55 8.40 7.81 1vjiA1 ALA 252 HA 0.06 0.08 0.42 -0.75 4.34 4.15 1vjiA1 ALA 252 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 1vjiA1 LEU 253 H -0.01 0.42 0.04 -0.55 8.37 8.28 1vjiA1 LEU 253 HA 0.06 0.05 0.54 -0.75 4.35 4.24 1vjiA1 LEU 253 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.68 1vjiA1 LEU 253 HB3 -0.09 0.07 0.16 -0.04 1.64 1.74 1vjiA1 LEU 253 HG -0.03 -0.02 -0.21 -0.04 1.64 1.34 1vjiA1 LEU 253 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 1vjiA1 LEU 253 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1vjiA1 GLY 254 H -0.06 0.42 -0.30 -0.55 8.43 7.95 1vjiA1 GLY 254 HA2 0.01 -0.00 0.23 -0.51 4.01 3.74 1vjiA1 GLY 254 HA3 0.01 0.09 0.29 -0.51 4.01 3.90 1vjiA1 LEU 255 H 0.10 0.49 -0.05 -0.55 8.37 8.36 1vjiA1 LEU 255 HA 0.11 0.03 0.42 -0.75 4.35 4.16 1vjiA1 LEU 255 HB2 0.09 0.09 0.14 -0.04 1.64 1.93 1vjiA1 LEU 255 HB3 0.10 0.00 0.14 -0.04 1.64 1.84 1vjiA1 LEU 255 HG 0.08 -0.00 -0.08 -0.04 1.64 1.59 1vjiA1 LEU 255 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 1vjiA1 LEU 255 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1vjiA1 TYR 256 H 0.20 0.61 -0.06 -0.55 8.29 8.48 1vjiA1 TYR 256 HA 0.05 -0.00 0.35 -0.75 4.56 4.20 1vjiA1 TYR 256 HB2 0.03 -0.04 0.11 -0.04 3.06 3.12 1vjiA1 TYR 256 HB3 0.03 0.10 0.15 -0.04 2.98 3.22 1vjiA1 TYR 256 HD2 0.03 0.03 -0.07 -0.04 7.15 7.09 1vjiA1 TYR 256 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1vjiA1 MET 257 H 0.14 0.57 -0.18 -0.55 8.47 8.45 1vjiA1 MET 257 HA -0.08 0.02 0.56 -0.75 4.52 4.26 1vjiA1 MET 257 HB2 0.05 0.09 0.10 -0.04 2.15 2.36 1vjiA1 MET 257 HB3 0.02 -0.04 -0.06 -0.04 2.03 1.91 1vjiA1 MET 257 HG2 0.15 0.07 0.05 -0.04 2.63 2.85 1vjiA1 MET 257 HG3 0.06 -0.06 -0.01 -0.04 2.56 2.51 1vjiA1 MET 257 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.98 1vjiA1 ALA 258 H 0.08 0.53 -0.05 -0.55 8.40 8.41 1vjiA1 ALA 258 HA 0.14 0.01 0.34 -0.75 4.34 4.07 1vjiA1 ALA 258 HB3 0.19 0.03 0.13 -0.04 1.41 1.71 1vjiA1 GLU 259 H 0.07 0.60 0.02 -0.55 8.60 8.74 1vjiA1 GLU 259 HA 0.06 0.12 0.40 -0.75 4.29 4.12 1vjiA1 GLU 259 HB2 -0.03 0.07 0.10 -0.04 2.09 2.18 1vjiA1 GLU 259 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.83 1vjiA1 GLU 259 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 1vjiA1 GLU 259 HG3 0.06 0.10 -0.00 -0.04 2.34 2.46 1vjiA1 SER 260 H -0.13 0.47 -0.39 -0.55 8.46 7.85 1vjiA1 SER 260 HA -0.10 -0.01 0.36 -0.75 4.49 3.98 1vjiA1 SER 260 HB2 -0.27 0.07 0.16 -0.04 3.95 3.86 1vjiA1 SER 260 HB3 -0.15 -0.12 0.06 -0.04 3.93 3.68 1vjiA1 LEU 261 H 0.10 0.57 -0.19 -0.55 8.37 8.30 1vjiA1 LEU 261 HA 0.36 0.02 0.66 -0.75 4.35 4.63 1vjiA1 LEU 261 HB2 0.35 0.11 -0.02 -0.04 1.64 2.04 1vjiA1 LEU 261 HB3 0.21 -0.09 0.11 -0.04 1.64 1.82 1vjiA1 LEU 261 HG 0.04 0.34 0.06 -0.04 1.64 2.03 1vjiA1 LEU 261 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1vjiA1 LEU 261 HD23 -0.06 -0.04 -0.04 -0.04 0.89 0.71 1vjiA1 ASN 262 H 0.10 0.48 -0.38 -0.55 8.53 8.19 1vjiA1 ASN 262 HA -0.00 0.06 0.65 -0.75 4.76 4.71 1vjiA1 ASN 262 HB2 0.00 0.24 0.25 -0.04 2.88 3.33 1vjiA1 ASN 262 HB3 -0.04 -0.05 0.05 -0.04 2.79 2.70 1vjiA1 ASN 262 HD21 0.03 0.97 0.31 -0.04 7.03 8.30 1vjiA1 ASN 262 HD22 0.03 -0.06 0.21 -0.04 7.74 7.87 1vjiA1 LYS 263 H -0.04 0.24 -0.11 -0.55 8.42 7.96 1vjiA1 LYS 263 HA -0.12 0.02 0.31 -0.75 4.32 3.78 1vjiA1 LYS 263 HB2 -0.20 0.01 0.14 -0.04 1.87 1.78 1vjiA1 LYS 263 HB3 -0.60 0.05 0.06 -0.04 1.79 1.26 1vjiA1 LYS 263 HG2 -0.27 0.02 -0.00 -0.04 1.46 1.17 1vjiA1 LYS 263 HG3 -0.20 -0.04 0.03 -0.04 1.46 1.21 1vjiA1 LYS 263 HD2 -1.06 0.03 -0.06 -0.04 1.69 0.56 1vjiA1 LYS 263 HD3 -0.41 -0.02 -0.07 -0.04 1.68 1.14 1vjiA1 LYS 263 HE2 -0.20 -0.03 -0.02 -0.04 2.99 2.70 1vjiA1 LYS 263 HE3 -0.16 -0.03 -0.01 -0.04 2.99 2.75 1vjiA1 TYR 264 H 0.12 0.10 -0.61 -0.55 8.29 7.35 1vjiA1 TYR 264 HA -0.00 0.07 0.28 -0.75 4.56 4.16 1vjiA1 TYR 264 HB2 0.03 0.07 0.01 -0.04 3.06 3.12 1vjiA1 TYR 264 HB3 0.01 -0.01 -0.00 -0.04 2.98 2.93 1vjiA1 TYR 264 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 1vjiA1 TYR 264 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 1vjiA1 GLY 265 H 0.08 0.44 -0.35 -0.55 8.43 8.05 1vjiA1 GLY 265 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1vjiA1 GLY 265 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 1vjiA1 ILE 266 H 0.19 0.06 -0.19 -0.55 8.25 7.76 1vjiA1 ILE 266 HA 0.10 0.20 0.71 -0.75 4.18 4.44 1vjiA1 ILE 266 HB 0.05 0.17 0.20 -0.04 1.89 2.27 1vjiA1 ILE 266 HG12 0.28 0.03 -0.02 -0.04 1.49 1.73 1vjiA1 ILE 266 HG13 0.31 -0.01 -0.36 -0.04 1.21 1.11 1vjiA1 ILE 266 HG23 0.05 -0.04 -0.04 -0.04 0.93 0.85 1vjiA1 ILE 266 HD13 -0.06 -0.04 -0.09 -0.04 0.88 0.65 1vjiA1 LEU 267 H 0.11 0.43 0.37 -0.55 8.37 8.73 1vjiA1 LEU 267 HA 0.19 0.02 0.33 -0.75 4.35 4.13 1vjiA1 LEU 267 HB2 0.22 0.01 0.04 -0.04 1.64 1.86 1vjiA1 LEU 267 HB3 0.19 0.03 -0.03 -0.04 1.64 1.79 1vjiA1 LEU 267 HG 0.31 -0.09 -0.31 -0.04 1.64 1.50 1vjiA1 LEU 267 HD13 0.22 0.07 -0.13 -0.04 0.93 1.05 1vjiA1 LEU 267 HD23 0.42 0.03 -0.19 -0.04 0.89 1.12 1vjiA1 TYR 268 H -0.06 0.32 0.19 -0.55 8.29 8.19 1vjiA1 TYR 268 HA 0.29 0.30 0.68 -0.75 4.56 5.07 1vjiA1 TYR 268 HB2 0.01 0.07 -0.13 -0.04 3.06 2.98 1vjiA1 TYR 268 HB3 0.07 0.03 -0.35 -0.04 2.98 2.69 1vjiA1 TYR 268 HD2 -0.08 0.03 -0.48 -0.04 7.15 6.58 1vjiA1 TYR 268 HE2 -0.12 -0.00 -0.31 -0.04 6.85 6.38 1vjiA1 CYS 269 H -0.10 0.67 0.26 -0.55 8.50 8.78 1vjiA1 CYS 269 HA -0.23 0.13 0.83 -0.75 4.58 4.57 1vjiA1 CYS 269 HB2 -1.34 0.04 -0.05 -0.04 2.97 1.57 1vjiA1 CYS 269 HB3 -0.70 0.08 0.12 -0.04 2.97 2.43 1vjiA1 HIS 270 H 0.04 0.77 0.35 -0.55 8.41 9.03 1vjiA1 HIS 270 HA -0.32 0.19 0.93 -0.75 4.63 4.68 1vjiA1 HIS 270 HB2 0.11 0.00 -0.19 -0.04 3.26 3.15 1vjiA1 HIS 270 HB3 0.10 -0.01 0.01 -0.04 3.20 3.25 1vjiA1 HIS 270 HD2 -0.16 0.17 -0.27 -0.04 6.97 6.66 1vjiA1 HIS 270 HE1 -0.15 0.01 -0.17 -0.04 7.75 7.40 1vjiA1 VAL 271 H -0.14 0.74 0.40 -0.55 8.24 8.68 1vjiA1 VAL 271 HA -0.01 0.28 1.08 -0.75 4.13 4.72 1vjiA1 VAL 271 HB 0.07 0.01 0.05 -0.04 2.12 2.21 1vjiA1 VAL 271 HG13 0.25 0.00 -0.07 -0.04 0.97 1.11 1vjiA1 VAL 271 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 1vjiA1 ILE 272 H 0.06 0.37 0.36 -0.55 8.25 8.49 1vjiA1 ILE 272 HA 0.09 0.18 0.91 -0.75 4.18 4.61 1vjiA1 ILE 272 HB 0.07 -0.12 0.17 -0.04 1.89 1.96 1vjiA1 ILE 272 HG12 -0.03 -0.00 -0.09 -0.04 1.49 1.32 1vjiA1 ILE 272 HG13 -0.08 0.00 -0.15 -0.04 1.21 0.94 1vjiA1 ILE 272 HG23 0.04 0.05 -0.04 -0.04 0.93 0.94 1vjiA1 ILE 272 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 1vjiA1 GLU 273 H 0.12 0.66 0.44 -0.55 8.60 9.28 1vjiA1 GLU 273 HA 0.08 -0.03 0.36 -0.75 4.29 3.95 1vjiA1 GLU 273 HB2 0.09 -0.00 0.12 -0.04 2.09 2.25 1vjiA1 GLU 273 HB3 0.01 0.11 0.23 -0.04 1.99 2.30 1vjiA1 GLU 273 HG2 -0.10 0.09 -0.01 -0.04 2.34 2.29 1vjiA1 GLU 273 HG3 -0.05 0.11 -0.18 -0.04 2.34 2.19 1vjiA1 ALA 274 H -0.12 0.05 0.09 -0.55 8.40 7.87 1vjiA1 ALA 274 HA 0.09 0.11 0.57 -0.75 4.34 4.36 1vjiA1 ALA 274 HB3 -0.09 -0.01 0.12 -0.04 1.41 1.38 1vjiA1 ARG 275 H 0.01 0.17 0.04 -0.55 8.46 8.13 1vjiA1 ARG 275 HA 0.00 0.11 0.46 -0.75 4.34 4.16 1vjiA1 ARG 275 HB2 0.01 0.04 0.21 -0.04 1.90 2.12 1vjiA1 ARG 275 HB3 0.02 0.02 0.11 -0.04 1.80 1.91 1vjiA1 ARG 275 HG2 0.05 -0.09 0.03 -0.04 1.67 1.62 1vjiA1 ARG 275 HG3 0.04 0.04 0.09 -0.04 1.67 1.79 1vjiA1 ARG 275 HD2 0.05 -0.02 0.00 -0.04 3.22 3.21 1vjiA1 ARG 275 HD3 0.04 0.02 0.03 -0.04 3.22 3.26 1vjiA1 MET 276 H -0.04 0.52 -0.20 -0.55 8.47 8.20 1vjiA1 MET 276 HA -0.05 0.17 0.47 -0.75 4.52 4.35 1vjiA1 MET 276 HB2 -0.08 0.01 0.06 -0.04 2.15 2.11 1vjiA1 MET 276 HB3 -0.05 0.09 -0.01 -0.04 2.03 2.01 1vjiA1 MET 276 HG2 -0.07 -0.22 -0.67 -0.04 2.63 1.63 1vjiA1 MET 276 HG3 -0.09 -0.03 -0.12 -0.04 2.56 2.27 1vjiA1 MET 276 HE3 -0.10 0.02 2.37 -0.04 2.10 4.34 1vjiA1 HIS 287 HA -0.03 -0.08 0.23 -0.75 4.63 3.99 1vjiA1 HIS 287 HB2 0.00 0.00 0.06 -0.04 3.26 3.29 1vjiA1 HIS 287 HB3 0.01 -0.01 -0.13 -0.04 3.20 3.02 1vjiA1 HIS 287 HD2 -0.00 -0.09 0.03 -0.04 6.97 6.87 1vjiA1 HIS 287 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1vjiA1 THR 288 H 0.08 0.00 -0.00 -0.55 8.28 7.81 1vjiA1 THR 288 HA -0.10 0.06 0.46 -0.75 4.39 4.05 1vjiA1 THR 288 HB -0.39 0.44 -0.02 -0.04 4.32 4.31 1vjiA1 THR 288 HG23 -0.21 -0.05 -0.18 -0.04 1.22 0.74 1vjiA1 LEU 289 H -0.06 0.16 0.07 -0.55 8.37 8.00 1vjiA1 LEU 289 HA 0.21 0.13 0.60 -0.75 4.35 4.54 1vjiA1 LEU 289 HB2 0.09 -0.02 0.10 -0.04 1.64 1.76 1vjiA1 LEU 289 HB3 0.17 0.15 -0.03 -0.04 1.64 1.89 1vjiA1 LEU 289 HG 0.42 0.02 -0.03 -0.04 1.64 2.00 1vjiA1 LEU 289 HD13 0.08 0.01 -0.17 -0.04 0.93 0.81 1vjiA1 LEU 289 HD23 0.37 0.04 -0.08 -0.04 0.89 1.18 1vjiA1 MET 290 H 0.02 0.01 0.00 -0.55 8.47 7.96 1vjiA1 MET 290 HA -0.09 0.17 0.40 -0.75 4.52 4.24 1vjiA1 MET 290 HB2 0.09 -0.04 0.06 -0.04 2.15 2.22 1vjiA1 MET 290 HB3 0.02 0.09 0.02 -0.04 2.03 2.11 1vjiA1 MET 290 HG2 0.03 -0.13 0.10 -0.04 2.63 2.58 1vjiA1 MET 290 HG3 0.02 0.07 0.04 -0.04 2.56 2.65 1vjiA1 MET 290 HE3 0.02 -0.02 0.01 -0.04 2.10 2.07 1vjiA1 PRO 291 HA 0.02 0.09 0.40 -0.51 4.44 4.44 1vjiA1 PRO 291 HB2 0.09 0.04 -0.00 -0.04 2.28 2.37 1vjiA1 PRO 291 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 1vjiA1 PRO 291 HG2 0.04 0.05 -0.01 -0.04 2.03 2.07 1vjiA1 PRO 291 HG3 -0.03 0.05 0.00 -0.04 2.03 2.01 1vjiA1 PRO 291 HD2 0.09 0.30 -0.43 -0.04 3.68 3.60 1vjiA1 PRO 291 HD3 0.09 -0.04 -0.03 -0.04 3.65 3.64 1vjiA1 MET 292 H 0.10 0.21 -0.31 -0.55 8.47 7.93 1vjiA1 MET 292 HA 0.14 -0.01 0.34 -0.75 4.52 4.24 1vjiA1 MET 292 HB2 0.26 0.17 0.12 -0.04 2.15 2.66 1vjiA1 MET 292 HB3 0.31 -0.01 -0.02 -0.04 2.03 2.27 1vjiA1 MET 292 HG2 0.18 0.02 -0.32 -0.04 2.63 2.47 1vjiA1 MET 292 HG3 0.24 0.04 0.00 -0.04 2.56 2.80 1vjiA1 MET 292 HE3 0.14 0.01 0.00 -0.04 2.10 2.21 1vjiA1 ARG 293 H -0.20 0.42 -0.07 -0.55 8.46 8.06 1vjiA1 ARG 293 HA -0.40 0.07 0.44 -0.75 4.34 3.69 1vjiA1 ARG 293 HB2 -1.71 -0.04 0.06 -0.04 1.90 0.17 1vjiA1 ARG 293 HB3 -0.57 -0.07 0.08 -0.04 1.80 1.20 1vjiA1 ARG 293 HG2 -0.29 0.14 0.00 -0.04 1.67 1.48 1vjiA1 ARG 293 HG3 -0.18 -0.07 -0.03 -0.04 1.67 1.35 1vjiA1 ARG 293 HD2 -0.07 -0.02 -0.30 -0.04 3.22 2.79 1vjiA1 ARG 293 HD3 -0.14 0.02 -0.07 -0.04 3.22 2.99 1vjiA1 LYS 294 H -0.05 0.52 -0.06 -0.55 8.42 8.27 1vjiA1 LYS 294 HA -0.01 0.08 0.25 -0.75 4.32 3.89 1vjiA1 LYS 294 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 1vjiA1 LYS 294 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 1vjiA1 LYS 294 HG2 -0.03 0.04 -0.00 -0.04 1.46 1.43 1vjiA1 LYS 294 HG3 -0.02 0.12 0.02 -0.04 1.46 1.54 1vjiA1 LYS 294 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 1vjiA1 LYS 294 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1vjiA1 LYS 294 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 1vjiA1 LYS 294 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.84 1vjiA1 ALA 295 H 0.05 0.42 -0.24 -0.55 8.40 8.08 1vjiA1 ALA 295 HA 0.04 -0.03 0.41 -0.75 4.34 4.01 1vjiA1 ALA 295 HB3 0.09 -0.06 0.03 -0.04 1.41 1.43 1vjiA1 PHE 296 H 0.24 0.55 -0.19 -0.55 8.34 8.38 1vjiA1 PHE 296 HA 0.07 0.02 0.68 -0.75 4.62 4.64 1vjiA1 PHE 296 HB2 0.16 -0.13 0.04 -0.04 3.15 3.17 1vjiA1 PHE 296 HB3 0.23 0.08 0.10 -0.04 3.06 3.42 1vjiA1 PHE 296 HD2 0.17 0.16 -0.22 -0.04 7.28 7.35 1vjiA1 PHE 296 HE2 0.12 0.08 -0.29 -0.04 7.38 7.25 1vjiA1 PHE 296 HZ 0.09 0.13 -0.49 -0.04 7.32 7.01 1vjiA1 LYS 297 H -0.45 0.06 0.15 -0.55 8.42 7.64 1vjiA1 LYS 297 HA -0.11 0.17 0.47 -0.75 4.32 4.11 1vjiA1 LYS 297 HB2 -0.26 -0.03 0.08 -0.04 1.87 1.62 1vjiA1 LYS 297 HB3 -0.12 -0.04 0.11 -0.04 1.79 1.69 1vjiA1 LYS 297 HG2 -0.12 0.12 0.08 -0.04 1.46 1.50 1vjiA1 LYS 297 HG3 -0.11 -0.06 0.08 -0.04 1.46 1.33 1vjiA1 LYS 297 HD2 -0.05 -0.09 0.03 -0.04 1.69 1.53 1vjiA1 LYS 297 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1vjiA1 LYS 297 HE2 -0.02 0.11 -0.04 -0.04 2.99 3.00 1vjiA1 LYS 297 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.80 1vjiA1 GLY 298 H -1.66 -0.04 -0.25 -0.55 8.43 5.94 1vjiA1 GLY 298 HA2 -0.03 0.10 0.57 -0.51 4.01 4.14 1vjiA1 GLY 298 HA3 -0.05 0.11 0.31 -0.51 4.01 3.87 1vjiA1 THR 299 H 0.36 0.37 0.29 -0.55 8.28 8.75 1vjiA1 THR 299 HA 0.31 0.07 0.40 -0.75 4.39 4.41 1vjiA1 THR 299 HB 0.32 0.07 0.12 -0.04 4.32 4.79 1vjiA1 THR 299 HG23 0.05 -0.03 -0.20 -0.04 1.22 1.00 1vjiA1 PHE 300 H 0.21 0.14 0.26 -0.55 8.34 8.40 1vjiA1 PHE 300 HA 0.08 0.30 1.06 -0.75 4.62 5.31 1vjiA1 PHE 300 HB2 0.17 0.22 -0.03 -0.04 3.15 3.47 1vjiA1 PHE 300 HB3 0.05 -0.14 0.14 -0.04 3.06 3.07 1vjiA1 PHE 300 HD2 0.07 0.00 -0.11 -0.04 7.28 7.20 1vjiA1 PHE 300 HE2 0.07 -0.09 -0.15 -0.04 7.38 7.17 1vjiA1 PHE 300 HZ 0.10 -0.14 -0.03 -0.04 7.32 7.21 1vjiA1 ILE 301 H -0.58 0.63 0.44 -0.55 8.25 8.20 1vjiA1 ILE 301 HA -0.25 0.29 1.09 -0.75 4.18 4.55 1vjiA1 ILE 301 HB -0.67 -0.13 0.04 -0.04 1.89 1.09 1vjiA1 ILE 301 HG12 -0.38 0.07 -0.34 -0.04 1.49 0.79 1vjiA1 ILE 301 HG13 -0.41 0.01 -0.38 -0.04 1.21 0.40 1vjiA1 ILE 301 HG23 -0.69 -0.00 -0.27 -0.04 0.93 -0.07 1vjiA1 ILE 301 HD13 -1.06 0.00 -0.26 -0.04 0.88 -0.48 1vjiA1 SER 302 H -0.22 0.65 0.42 -0.55 8.46 8.77 1vjiA1 SER 302 HA 0.04 0.21 0.98 -0.75 4.49 4.96 1vjiA1 SER 302 HB2 -0.19 0.02 0.11 -0.04 3.95 3.84 1vjiA1 SER 302 HB3 0.29 -0.05 0.02 -0.04 3.93 4.15 1vjiA1 ALA 303 H 0.18 0.49 0.47 -0.55 8.40 8.99 1vjiA1 ALA 303 HA 0.02 0.19 0.77 -0.75 4.34 4.56 1vjiA1 ALA 303 HB3 0.13 -0.02 -0.05 -0.04 1.41 1.43 1vjiA1 GLY 304 H 0.18 0.14 0.15 -0.55 8.43 8.35 1vjiA1 GLY 304 HA2 0.05 -0.04 0.40 -0.51 4.01 3.92 1vjiA1 GLY 304 HA3 0.07 0.23 0.92 -0.51 4.01 4.72 1vjiA1 GLY 305 H 0.05 0.07 0.20 -0.55 8.43 8.20 1vjiA1 GLY 305 HA2 0.06 0.01 0.32 -0.51 4.01 3.90 1vjiA1 GLY 305 HA3 -0.02 0.10 0.37 -0.51 4.01 3.96 1vjiA1 PHE 306 H 0.26 -0.07 -0.30 -0.55 8.34 7.67 1vjiA1 PHE 306 HA 0.04 0.09 0.49 -0.75 4.62 4.49 1vjiA1 PHE 306 HB2 -0.46 -0.04 -0.05 -0.04 3.15 2.55 1vjiA1 PHE 306 HB3 -0.00 0.15 -0.14 -0.04 3.06 3.03 1vjiA1 PHE 306 HD2 -0.07 -0.17 -0.32 -0.04 7.28 6.68 1vjiA1 PHE 306 HE2 -0.01 0.02 -0.26 -0.04 7.38 7.09 1vjiA1 PHE 306 HZ 0.02 0.00 -0.13 -0.04 7.32 7.17 1vjiA1 THR 307 H 0.16 0.08 0.18 -0.55 8.28 8.15 1vjiA1 THR 307 HA 0.29 0.21 0.69 -0.75 4.39 4.82 1vjiA1 THR 307 HB 0.03 0.02 0.17 -0.04 4.32 4.50 1vjiA1 THR 307 HG23 0.11 0.07 0.03 -0.04 1.22 1.39 1vjiA1 ARG 308 H -0.23 0.23 0.09 -0.55 8.46 8.00 1vjiA1 ARG 308 HA -0.82 0.13 0.49 -0.75 4.34 3.39 1vjiA1 ARG 308 HB2 -0.98 0.08 0.13 -0.04 1.90 1.09 1vjiA1 ARG 308 HB3 -0.34 -0.06 0.14 -0.04 1.80 1.50 1vjiA1 ARG 308 HG2 -0.36 -0.05 -0.18 -0.04 1.67 1.04 1vjiA1 ARG 308 HG3 -0.93 0.04 0.05 -0.04 1.67 0.78 1vjiA1 ARG 308 HD2 -0.20 0.03 0.05 -0.04 3.22 3.07 1vjiA1 ARG 308 HD3 -0.19 -0.04 0.01 -0.04 3.22 2.96 1vjiA1 GLU 309 H -0.09 0.09 -0.12 -0.55 8.60 7.93 1vjiA1 GLU 309 HA -0.07 0.13 0.21 -0.75 4.29 3.81 1vjiA1 GLU 309 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.07 1vjiA1 GLU 309 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 1vjiA1 GLU 309 HG2 -0.05 0.07 0.02 -0.04 2.34 2.34 1vjiA1 GLU 309 HG3 -0.08 0.06 -0.03 -0.04 2.34 2.25 1vjiA1 ASP 310 H 0.04 -0.03 -0.19 -0.55 8.40 7.67 1vjiA1 ASP 310 HA 0.05 0.09 0.38 -0.75 4.63 4.39 1vjiA1 ASP 310 HB2 0.18 -0.06 0.16 -0.04 2.71 2.95 1vjiA1 ASP 310 HB3 0.09 0.09 -0.10 -0.04 2.70 2.73 1vjiA1 GLY 311 H 0.17 0.38 -0.45 -0.55 8.43 7.99 1vjiA1 GLY 311 HA2 0.18 0.05 0.42 -0.51 4.01 4.15 1vjiA1 GLY 311 HA3 0.16 0.08 0.20 -0.51 4.01 3.94 1vjiA1 ASN 312 H -0.02 0.63 0.08 -0.55 8.53 8.67 1vjiA1 ASN 312 HA -0.01 -0.05 0.49 -0.75 4.76 4.43 1vjiA1 ASN 312 HB2 -0.04 0.05 0.19 -0.04 2.88 3.04 1vjiA1 ASN 312 HB3 -0.03 0.03 0.03 -0.04 2.79 2.78 1vjiA1 ASN 312 HD21 -0.11 0.07 -0.02 -0.04 7.03 6.93 1vjiA1 ASN 312 HD22 -0.09 -0.04 -0.04 -0.04 7.74 7.53 1vjiA1 GLU 313 H 0.03 0.57 -0.23 -0.55 8.60 8.43 1vjiA1 GLU 313 HA 0.02 0.04 0.36 -0.75 4.29 3.95 1vjiA1 GLU 313 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1vjiA1 GLU 313 HB3 0.04 0.09 0.14 -0.04 1.99 2.21 1vjiA1 GLU 313 HG2 0.03 0.00 -0.15 -0.04 2.34 2.19 1vjiA1 GLU 313 HG3 0.02 -0.02 -0.26 -0.04 2.34 2.04 1vjiA1 ALA 314 H 0.11 0.53 -0.09 -0.55 8.40 8.41 1vjiA1 ALA 314 HA 0.07 -0.03 0.42 -0.75 4.34 4.04 1vjiA1 ALA 314 HB3 0.18 -0.00 -0.00 -0.04 1.41 1.54 1vjiA1 VAL 315 H 0.03 0.47 -0.41 -0.55 8.24 7.77 1vjiA1 VAL 315 HA -0.01 0.23 0.50 -0.75 4.13 4.10 1vjiA1 VAL 315 HB 0.00 -0.03 0.05 -0.04 2.12 2.11 1vjiA1 VAL 315 HG13 0.00 0.08 -0.14 -0.04 0.97 0.87 1vjiA1 VAL 315 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.70 1vjiA1 SER 316 H 0.01 0.53 0.04 -0.55 8.46 8.50 1vjiA1 SER 316 HA 0.01 0.08 0.37 -0.75 4.49 4.21 1vjiA1 SER 316 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 1vjiA1 SER 316 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 1vjiA1 LYS 317 H 0.02 0.32 -0.42 -0.55 8.42 7.78 1vjiA1 LYS 317 HA 0.01 0.14 0.60 -0.75 4.32 4.31 1vjiA1 LYS 317 HB2 0.02 -0.05 0.03 -0.04 1.87 1.82 1vjiA1 LYS 317 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 1vjiA1 LYS 317 HG2 0.01 0.25 0.06 -0.04 1.46 1.75 1vjiA1 LYS 317 HG3 0.01 -0.11 -0.02 -0.04 1.46 1.30 1vjiA1 LYS 317 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1vjiA1 LYS 317 HD3 0.01 0.03 -0.19 -0.04 1.68 1.48 1vjiA1 LYS 317 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1vjiA1 LYS 317 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1vjiA1 GLY 318 H 0.01 0.46 -0.42 -0.55 8.43 7.94 1vjiA1 GLY 318 HA2 0.01 0.17 0.32 -0.51 4.01 4.01 1vjiA1 GLY 318 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1vjiA1 ARG 319 H 0.02 0.21 -0.23 -0.55 8.46 7.91 1vjiA1 ARG 319 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1vjiA1 ARG 319 HB2 0.06 -0.02 -0.01 -0.04 1.90 1.90 1vjiA1 ARG 319 HB3 0.03 -0.14 0.05 -0.04 1.80 1.70 1vjiA1 ARG 319 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1vjiA1 ARG 319 HG3 0.04 -0.09 -0.01 -0.04 1.67 1.56 1vjiA1 ARG 319 HD2 0.00 -0.12 -0.00 -0.04 3.22 3.06 1vjiA1 ARG 319 HD3 0.00 0.15 -0.09 -0.04 3.22 3.24 1vjiA1 THR 320 H 0.02 0.47 -0.12 -0.55 8.28 8.11 1vjiA1 THR 320 HA 0.14 0.10 0.40 -0.75 4.39 4.27 1vjiA1 THR 320 HB 0.13 -0.08 -0.36 -0.04 4.32 3.96 1vjiA1 THR 320 HG23 -0.08 -0.02 -0.46 -0.04 1.22 0.62 1vjiA1 ASP 321 H 0.03 0.33 0.26 -0.55 8.40 8.48 1vjiA1 ASP 321 HA -0.23 0.20 0.89 -0.75 4.63 4.74 1vjiA1 ASP 321 HB2 -0.25 -0.01 0.25 -0.04 2.71 2.66 1vjiA1 ASP 321 HB3 -1.17 0.02 0.04 -0.04 2.70 1.54 1vjiA1 LEU 322 H -0.18 0.40 0.38 -0.55 8.37 8.42 1vjiA1 LEU 322 HA -0.17 0.27 0.93 -0.75 4.35 4.64 1vjiA1 LEU 322 HB2 -0.25 -0.12 -0.03 -0.04 1.64 1.19 1vjiA1 LEU 322 HB3 -0.14 0.06 -0.02 -0.04 1.64 1.49 1vjiA1 LEU 322 HG -0.40 -0.09 -0.33 -0.04 1.64 0.78 1vjiA1 LEU 322 HD13 -0.15 -0.02 -0.18 -0.04 0.93 0.54 1vjiA1 LEU 322 HD23 -0.10 0.06 -0.07 -0.04 0.89 0.74 1vjiA1 VAL 323 H -0.09 0.62 0.27 -0.55 8.24 8.49 1vjiA1 VAL 323 HA -0.41 0.24 1.07 -0.75 4.13 4.27 1vjiA1 VAL 323 HB -0.02 -0.01 0.09 -0.04 2.12 2.13 1vjiA1 VAL 323 HG13 -1.21 -0.02 -0.18 -0.04 0.97 -0.48 1vjiA1 VAL 323 HG23 -0.24 0.01 -0.22 -0.04 0.95 0.46 1vjiA1 ALA 324 H -0.31 0.45 0.19 -0.55 8.40 8.17 1vjiA1 ALA 324 HA -0.02 0.28 0.70 -0.75 4.34 4.55 1vjiA1 ALA 324 HB3 -0.12 -0.02 -0.09 -0.04 1.41 1.15 1vjiA1 TYR 325 H 0.33 0.76 0.33 -0.55 8.29 9.16 1vjiA1 TYR 325 HA 0.16 -0.01 0.87 -0.75 4.56 4.83 1vjiA1 TYR 325 HB2 0.27 0.18 0.03 -0.04 3.06 3.49 1vjiA1 TYR 325 HB3 0.26 -0.19 -0.15 -0.04 2.98 2.86 1vjiA1 TYR 325 HD2 0.31 0.04 -0.07 -0.04 7.15 7.39 1vjiA1 TYR 325 HE2 0.17 0.03 -0.39 -0.04 6.85 6.62 1vjiA1 GLY 326 H 0.12 -0.01 0.07 -0.55 8.43 8.06 1vjiA1 GLY 326 HA2 -0.02 0.31 0.41 -0.51 4.01 4.20 1vjiA1 GLY 326 HA3 -0.07 0.03 0.24 -0.51 4.01 3.70 1vjiA1 ARG 327 H -0.19 0.08 0.16 -0.55 8.46 7.96 1vjiA1 ARG 327 HA -0.44 0.17 0.19 -0.75 4.34 3.50 1vjiA1 ARG 327 HB2 -0.57 -0.08 0.16 -0.04 1.90 1.38 1vjiA1 ARG 327 HB3 -1.19 0.07 -0.03 -0.04 1.80 0.61 1vjiA1 ARG 327 HG2 -0.64 0.08 0.01 -0.04 1.67 1.08 1vjiA1 ARG 327 HG3 -0.41 -0.04 0.07 -0.04 1.67 1.25 1vjiA1 ARG 327 HD2 -0.94 0.03 0.01 -0.04 3.22 2.28 1vjiA1 ARG 327 HD3 -0.20 0.04 0.01 -0.04 3.22 3.04 1vjiA1 TRP 328 H 0.01 0.00 -0.10 -0.55 7.97 7.34 1vjiA1 TRP 328 HA 0.11 0.14 0.44 -0.75 4.62 4.55 1vjiA1 TRP 328 HB2 0.17 -0.06 -0.05 -0.04 3.23 3.25 1vjiA1 TRP 328 HB3 -0.05 0.10 -0.09 -0.04 3.23 3.15 1vjiA1 TRP 328 HD1 0.37 0.07 0.01 -0.04 7.22 7.63 1vjiA1 TRP 328 HE1 0.21 0.01 -0.01 -0.04 10.20 10.37 1vjiA1 TRP 328 HE3 0.09 0.11 -0.01 -0.04 7.59 7.74 1vjiA1 TRP 328 HZ2 0.12 -0.01 -0.01 -0.04 7.44 7.49 1vjiA1 TRP 328 HZ3 0.00 0.27 -0.08 -0.04 7.13 7.28 1vjiA1 TRP 328 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.06 1vjiA1 PHE 329 H 0.27 0.05 -0.52 -0.55 8.34 7.59 1vjiA1 PHE 329 HA -0.10 0.16 0.42 -0.75 4.62 4.35 1vjiA1 PHE 329 HB2 0.07 -0.16 -0.10 -0.04 3.15 2.92 1vjiA1 PHE 329 HB3 -0.06 0.11 -0.01 -0.04 3.06 3.07 1vjiA1 PHE 329 HD2 -0.06 0.04 -0.04 -0.04 7.28 7.18 1vjiA1 PHE 329 HE2 -0.06 0.17 -0.10 -0.04 7.38 7.35 1vjiA1 PHE 329 HZ -0.03 0.15 0.05 -0.04 7.32 7.46 1vjiA1 LEU 330 H -0.02 0.36 -0.18 -0.55 8.37 7.98 1vjiA1 LEU 330 HA -0.10 0.08 0.30 -0.75 4.35 3.88 1vjiA1 LEU 330 HB2 -0.27 -0.06 -0.02 -0.04 1.64 1.24 1vjiA1 LEU 330 HB3 -0.29 0.11 0.11 -0.04 1.64 1.53 1vjiA1 LEU 330 HG -0.10 0.11 -0.04 -0.04 1.64 1.57 1vjiA1 LEU 330 HD13 -0.74 -0.03 -0.05 -0.04 0.93 0.07 1vjiA1 LEU 330 HD23 -0.08 -0.01 -0.28 -0.04 0.89 0.48 1vjiA1 ALA 331 H -0.16 0.29 -0.36 -0.55 8.40 7.62 1vjiA1 ALA 331 HA -1.91 0.08 0.43 -0.75 4.34 2.18 1vjiA1 ALA 331 HB3 -0.07 -0.04 -0.14 -0.04 1.41 1.12 1vjiA1 ASN 332 H -0.10 0.28 -0.65 -0.55 8.53 7.52 1vjiA1 ASN 332 HA -0.12 0.18 0.73 -0.75 4.76 4.80 1vjiA1 ASN 332 HB2 -0.18 0.09 0.11 -0.04 2.88 2.86 1vjiA1 ASN 332 HB3 -0.23 -0.12 -0.14 -0.04 2.79 2.27 1vjiA1 ASN 332 HD21 0.30 0.17 -0.10 -0.04 7.03 7.36 1vjiA1 ASN 332 HD22 0.19 0.42 -0.08 -0.04 7.74 8.23 1vjiA1 PRO 333 HA -0.08 0.14 0.21 -0.51 4.44 4.20 1vjiA1 PRO 333 HB2 -0.77 0.16 -0.07 -0.04 2.28 1.56 1vjiA1 PRO 333 HB3 -0.37 0.05 -0.05 -0.04 2.02 1.60 1vjiA1 PRO 333 HG2 -1.35 -0.13 -0.20 -0.04 2.03 0.31 1vjiA1 PRO 333 HG3 -0.65 0.25 -0.12 -0.04 2.03 1.47 1vjiA1 PRO 333 HD2 -0.26 0.14 -0.15 -0.04 3.68 3.37 1vjiA1 PRO 333 HD3 -0.16 0.16 -0.27 -0.04 3.65 3.34 1vjiA1 ASP 334 H -0.27 0.07 -0.38 -0.55 8.40 7.28 1vjiA1 ASP 334 HA -0.04 0.31 0.79 -0.75 4.63 4.93 1vjiA1 ASP 334 HB2 -0.01 -0.14 0.20 -0.04 2.71 2.72 1vjiA1 ASP 334 HB3 0.23 0.13 0.07 -0.04 2.70 3.08 1vjiA1 LEU 335 H -0.47 0.57 -0.39 -0.55 8.37 7.54 1vjiA1 LEU 335 HA -0.66 -0.03 0.33 -0.75 4.35 3.23 1vjiA1 LEU 335 HB2 -0.92 0.26 0.05 -0.04 1.64 0.99 1vjiA1 LEU 335 HB3 -1.78 0.08 -0.00 -0.04 1.64 -0.10 1vjiA1 LEU 335 HG -1.65 -0.05 -0.27 -0.04 1.64 -0.37 1vjiA1 LEU 335 HD13 -0.89 0.00 -0.13 -0.04 0.93 -0.13 1vjiA1 LEU 335 HD23 -0.60 -0.03 -0.24 -0.04 0.89 -0.02 1vjiA1 PRO 336 HA -0.39 0.00 0.20 -0.51 4.44 3.74 1vjiA1 PRO 336 HB2 -0.40 0.06 -0.02 -0.04 2.28 1.88 1vjiA1 PRO 336 HB3 -1.00 0.03 0.02 -0.04 2.02 1.02 1vjiA1 PRO 336 HG2 0.06 0.16 0.00 -0.04 2.03 2.22 1vjiA1 PRO 336 HG3 -0.21 0.03 0.01 -0.04 2.03 1.82 1vjiA1 PRO 336 HD2 -0.23 0.11 -0.10 -0.04 3.68 3.42 1vjiA1 PRO 336 HD3 -0.77 0.16 0.05 -0.04 3.65 3.04 1vjiA1 LYS 337 H -0.23 0.23 -0.36 -0.55 8.42 7.51 1vjiA1 LYS 337 HA -0.11 0.08 0.34 -0.75 4.32 3.88 1vjiA1 LYS 337 HB2 -0.06 0.05 0.06 -0.04 1.87 1.87 1vjiA1 LYS 337 HB3 -0.08 0.09 0.10 -0.04 1.79 1.86 1vjiA1 LYS 337 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 1vjiA1 LYS 337 HG3 -0.05 -0.05 -0.06 -0.04 1.46 1.26 1vjiA1 LYS 337 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1vjiA1 LYS 337 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 1vjiA1 LYS 337 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1vjiA1 LYS 337 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1vjiA1 ARG 338 H -0.24 0.58 -0.09 -0.55 8.46 8.15 1vjiA1 ARG 338 HA -0.10 -0.03 0.37 -0.75 4.34 3.83 1vjiA1 ARG 338 HB2 -0.41 0.15 0.12 -0.04 1.90 1.72 1vjiA1 ARG 338 HB3 -0.20 0.01 -0.10 -0.04 1.80 1.47 1vjiA1 ARG 338 HG2 -0.11 -0.07 -0.02 -0.04 1.67 1.43 1vjiA1 ARG 338 HG3 -0.17 0.19 0.01 -0.04 1.67 1.67 1vjiA1 ARG 338 HD2 -0.25 -0.03 -0.18 -0.04 3.22 2.72 1vjiA1 ARG 338 HD3 -0.15 0.12 -0.15 -0.04 3.22 3.00 1vjiA1 PHE 339 H -0.22 0.53 -0.38 -0.55 8.34 7.71 1vjiA1 PHE 339 HA -0.19 -0.02 0.37 -0.75 4.62 4.02 1vjiA1 PHE 339 HB2 -0.26 0.20 0.05 -0.04 3.15 3.10 1vjiA1 PHE 339 HB3 -0.19 -0.08 -0.07 -0.04 3.06 2.68 1vjiA1 PHE 339 HD2 -0.33 0.04 -0.12 -0.04 7.28 6.83 1vjiA1 PHE 339 HE2 -1.04 -0.01 -0.11 -0.04 7.38 6.18 1vjiA1 PHE 339 HZ -0.50 -0.08 -0.13 -0.04 7.32 6.57 1vjiA1 GLN 340 H -0.04 0.40 -0.24 -0.55 8.47 8.06 1vjiA1 GLN 340 HA -0.02 -0.02 0.41 -0.75 4.36 3.99 1vjiA1 GLN 340 HB2 -0.07 0.09 0.18 -0.04 2.15 2.31 1vjiA1 GLN 340 HB3 -0.04 0.13 0.10 -0.04 2.02 2.17 1vjiA1 GLN 340 HG2 -0.02 -0.04 0.08 -0.04 2.40 2.38 1vjiA1 GLN 340 HG3 -0.02 0.02 0.08 -0.04 2.39 2.43 1vjiA1 GLN 340 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1vjiA1 GLN 340 HE22 -0.01 0.07 0.02 -0.04 7.69 7.73 1vjiA1 VAL 341 H -0.02 0.18 -0.57 -0.55 8.24 7.28 1vjiA1 VAL 341 HA -0.02 0.11 0.55 -0.75 4.13 4.02 1vjiA1 VAL 341 HB -0.04 0.12 0.05 -0.04 2.12 2.22 1vjiA1 VAL 341 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.74 1vjiA1 VAL 341 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.78 1vjiA1 ASP 342 H -0.01 0.16 -0.19 -0.55 8.40 7.82 1vjiA1 ASP 342 HA -0.00 0.06 0.35 -0.75 4.63 4.28 1vjiA1 ASP 342 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.67 1vjiA1 ASP 342 HB3 -0.04 0.02 0.33 -0.04 2.70 2.97 1vjiA1 ALA 343 H -0.04 0.35 0.00 -0.55 8.40 8.16 1vjiA1 ALA 343 HA -0.04 0.11 0.68 -0.75 4.34 4.34 1vjiA1 ALA 343 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.38 1vjiA1 PRO 344 HA -0.10 0.03 0.57 -0.51 4.44 4.43 1vjiA1 PRO 344 HB2 -0.04 0.07 -0.11 -0.04 2.28 2.16 1vjiA1 PRO 344 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 1vjiA1 PRO 344 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 1vjiA1 PRO 344 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1vjiA1 PRO 344 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 1vjiA1 PRO 344 HD3 -0.04 0.18 0.15 -0.04 3.65 3.90 1vjiA1 LEU 345 H -0.17 0.07 0.11 -0.55 8.37 7.84 1vjiA1 LEU 345 HA -0.12 0.15 0.57 -0.75 4.35 4.20 1vjiA1 LEU 345 HB2 -0.51 -0.08 0.00 -0.04 1.64 1.01 1vjiA1 LEU 345 HB3 -0.20 0.12 -0.02 -0.04 1.64 1.50 1vjiA1 LEU 345 HG -0.32 -0.02 -0.03 -0.04 1.64 1.23 1vjiA1 LEU 345 HD13 -0.90 -0.03 -0.04 -0.04 0.93 -0.08 1vjiA1 LEU 345 HD23 -0.29 0.04 -0.26 -0.04 0.89 0.35 1vjiA1 ASN 346 H 0.02 0.19 0.08 -0.55 8.53 8.27 1vjiA1 ASN 346 HA 0.10 -0.03 0.62 -0.75 4.76 4.70 1vjiA1 ASN 346 HB2 0.13 0.18 0.03 -0.04 2.88 3.18 1vjiA1 ASN 346 HB3 0.24 0.03 0.07 -0.04 2.79 3.09 1vjiA1 ASN 346 HD21 0.03 0.38 0.14 -0.04 7.03 7.53 1vjiA1 ASN 346 HD22 0.08 0.36 0.22 -0.04 7.74 8.35 1vjiA1 LYS 347 H 0.14 0.07 0.13 -0.55 8.42 8.20 1vjiA1 LYS 347 HA 0.20 0.05 0.62 -0.75 4.32 4.43 1vjiA1 LYS 347 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 1vjiA1 LYS 347 HB3 -0.06 0.02 0.03 -0.04 1.79 1.73 1vjiA1 LYS 347 HG2 0.08 0.00 0.03 -0.04 1.46 1.53 1vjiA1 LYS 347 HG3 0.08 0.03 0.07 -0.04 1.46 1.60 1vjiA1 LYS 347 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 1vjiA1 LYS 347 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1vjiA1 LYS 347 HE2 0.03 0.03 0.01 -0.04 2.99 3.03 1vjiA1 LYS 347 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1vjiA1 TYR 348 H -0.51 0.08 0.12 -0.55 8.29 7.42 1vjiA1 TYR 348 HA 0.18 0.20 0.68 -0.75 4.56 4.87 1vjiA1 TYR 348 HB2 0.28 0.02 -0.06 -0.04 3.06 3.26 1vjiA1 TYR 348 HB3 -0.10 0.16 -0.04 -0.04 2.98 2.96 1vjiA1 TYR 348 HD2 -0.55 0.01 -0.18 -0.04 7.15 6.39 1vjiA1 TYR 348 HE2 -0.65 -0.01 -0.01 -0.04 6.85 6.14 1vjiA1 ASP 349 H 0.51 0.29 0.04 -0.55 8.40 8.69 1vjiA1 ASP 349 HA 0.04 0.12 0.76 -0.75 4.63 4.79 1vjiA1 ASP 349 HB2 0.12 0.09 0.01 -0.04 2.71 2.89 1vjiA1 ASP 349 HB3 0.19 0.06 0.17 -0.04 2.70 3.08 1vjiA1 ARG 350 H -0.18 0.26 0.03 -0.55 8.46 8.03 1vjiA1 ARG 350 HA -2.30 0.05 0.26 -0.75 4.34 1.60 1vjiA1 ARG 350 HB2 -0.21 0.02 0.12 -0.04 1.90 1.79 1vjiA1 ARG 350 HB3 -0.29 0.02 -0.10 -0.04 1.80 1.39 1vjiA1 ARG 350 HG2 -0.95 -0.01 0.02 -0.04 1.67 0.69 1vjiA1 ARG 350 HG3 -0.09 0.02 0.02 -0.04 1.67 1.59 1vjiA1 ARG 350 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 1vjiA1 ARG 350 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.18 1vjiA1 PRO 351 HA -0.03 0.07 0.48 -0.51 4.44 4.46 1vjiA1 PRO 351 HB2 -0.02 0.05 -0.10 -0.04 2.28 2.17 1vjiA1 PRO 351 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1vjiA1 PRO 351 HG2 -0.03 0.05 -0.00 -0.04 2.03 2.01 1vjiA1 PRO 351 HG3 -0.04 0.04 0.04 -0.04 2.03 2.02 1vjiA1 PRO 351 HD2 -0.08 0.05 -0.22 -0.04 3.68 3.38 1vjiA1 PRO 351 HD3 -0.12 0.05 0.09 -0.04 3.65 3.63 1vjiA1 THR 352 H -0.04 0.53 -0.42 -0.55 8.28 7.80 1vjiA1 THR 352 HA 0.06 0.11 0.92 -0.75 4.39 4.72 1vjiA1 THR 352 HB 0.07 0.15 0.17 -0.04 4.32 4.67 1vjiA1 THR 352 HG23 0.01 -0.05 -0.17 -0.04 1.22 0.97 1vjiA1 PHE 353 H 0.02 0.43 -0.02 -0.55 8.34 8.21 1vjiA1 PHE 353 HA -0.17 0.13 0.57 -0.75 4.62 4.39 1vjiA1 PHE 353 HB2 -0.40 0.02 0.18 -0.04 3.15 2.91 1vjiA1 PHE 353 HB3 -1.08 0.01 0.01 -0.04 3.06 1.97 1vjiA1 PHE 353 HD2 -0.13 0.05 -0.07 -0.04 7.28 7.09 1vjiA1 PHE 353 HE2 -0.12 -0.07 -0.15 -0.04 7.38 7.00 1vjiA1 PHE 353 HZ -0.53 -0.07 -0.12 -0.04 7.32 6.57 1vjiA1 TYR 354 H 0.16 -0.01 -0.24 -0.55 8.29 7.65 1vjiA1 TYR 354 HA 0.03 0.37 0.53 -0.75 4.56 4.74 1vjiA1 TYR 354 HB2 0.08 -0.06 -0.07 -0.04 3.06 2.97 1vjiA1 TYR 354 HB3 0.05 -0.02 -0.00 -0.04 2.98 2.96 1vjiA1 TYR 354 HD2 0.04 0.02 -0.14 -0.04 7.15 7.02 1vjiA1 TYR 354 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.78 1vjiA1 THR 355 H 0.09 0.03 -0.24 -0.55 8.28 7.61 1vjiA1 THR 355 HA 0.08 0.02 0.55 -0.75 4.39 4.29 1vjiA1 THR 355 HB 0.03 -0.20 0.13 -0.04 4.32 4.24 1vjiA1 THR 355 HG23 0.06 -0.01 0.10 -0.04 1.22 1.33 1vjiA1 SER 356 H 0.03 -0.01 0.13 -0.55 8.46 8.07 1vjiA1 SER 356 HA 0.00 0.48 0.58 -0.75 4.49 4.80 1vjiA1 SER 356 HB2 0.20 -0.00 0.13 -0.04 3.95 4.23 1vjiA1 SER 356 HB3 0.09 0.02 0.01 -0.04 3.93 4.01 1vjiA1 ASP 357 H -0.03 0.08 -0.14 -0.55 8.40 7.76 1vjiA1 ASP 357 HA -0.01 0.13 0.61 -0.75 4.63 4.60 1vjiA1 ASP 357 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.75 1vjiA1 ASP 357 HB3 -0.03 0.13 0.09 -0.04 2.70 2.85 1vjiA1 PRO 358 HA -0.93 0.17 0.33 -0.51 4.44 3.50 1vjiA1 PRO 358 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1vjiA1 PRO 358 HB3 -0.17 0.00 0.14 -0.04 2.02 1.95 1vjiA1 PRO 358 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 1vjiA1 PRO 358 HG3 0.13 0.06 0.13 -0.04 2.03 2.31 1vjiA1 PRO 358 HD2 -0.01 -0.01 0.24 -0.04 3.68 3.85 1vjiA1 PRO 358 HD3 0.04 0.24 0.31 -0.04 3.65 4.20 1vjiA1 VAL 359 H -0.03 -0.08 -0.31 -0.55 8.24 7.27 1vjiA1 VAL 359 HA 0.11 0.22 0.88 -0.75 4.13 4.59 1vjiA1 VAL 359 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 1vjiA1 VAL 359 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 1vjiA1 VAL 359 HG23 0.05 0.02 -0.12 -0.04 0.95 0.86 1vjiA1 VAL 360 H -0.00 -0.02 -0.02 -0.55 8.24 7.65 1vjiA1 VAL 360 HA -0.01 0.00 0.19 -0.75 4.13 3.56 1vjiA1 VAL 360 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1vjiA1 VAL 360 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1vjiA1 VAL 360 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 1vjiA1 GLY 361 H -0.09 0.07 0.15 -0.55 8.43 8.01 1vjiA1 GLY 361 HA2 -0.23 -0.02 0.27 -0.51 4.01 3.52 1vjiA1 GLY 361 HA3 0.04 0.06 0.49 -0.51 4.01 4.09 1vjiA1 TYR 362 H 0.11 0.13 -0.18 -0.55 8.29 7.80 1vjiA1 TYR 362 HA 0.07 0.25 0.84 -0.75 4.56 4.96 1vjiA1 TYR 362 HB2 -0.09 0.15 -0.41 -0.04 3.06 2.67 1vjiA1 TYR 362 HB3 -0.07 -0.09 -0.25 -0.04 2.98 2.53 1vjiA1 TYR 362 HD2 -0.22 0.25 0.02 -0.04 7.15 7.15 1vjiA1 TYR 362 HE2 -0.50 -0.10 -0.20 -0.04 6.85 6.01 1vjiA1 THR 363 H 0.10 0.33 0.25 -0.55 8.28 8.41 1vjiA1 THR 363 HA -0.01 0.34 0.94 -0.75 4.39 4.91 1vjiA1 THR 363 HB 0.03 0.02 0.13 -0.04 4.32 4.46 1vjiA1 THR 363 HG23 -0.11 0.02 -0.11 -0.04 1.22 0.97 1vjiA1 ASP 364 H -0.00 -0.02 0.05 -0.55 8.40 7.89 1vjiA1 ASP 364 HA 0.01 0.25 0.77 -0.75 4.63 4.92 1vjiA1 ASP 364 HB2 -0.04 0.02 0.13 -0.04 2.71 2.77 1vjiA1 ASP 364 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 1vjiA1 TYR 365 H 0.05 0.10 -0.30 -0.55 8.29 7.59 1vjiA1 TYR 365 HA -0.00 0.05 0.70 -0.75 4.56 4.55 1vjiA1 TYR 365 HB2 -0.07 0.05 -0.08 -0.04 3.06 2.92 1vjiA1 TYR 365 HB3 -0.05 0.29 -0.11 -0.04 2.98 3.07 1vjiA1 TYR 365 HD2 0.04 0.11 -0.05 -0.04 7.15 7.20 1vjiA1 TYR 365 HE2 0.11 0.20 -0.05 -0.04 6.85 7.07 1vjiA1 PRO 366 HA 0.04 0.06 0.55 -0.51 4.44 4.58 1vjiA1 PRO 366 HB2 0.06 0.15 -0.04 -0.04 2.28 2.41 1vjiA1 PRO 366 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 1vjiA1 PRO 366 HG2 0.05 -0.01 0.09 -0.04 2.03 2.11 1vjiA1 PRO 366 HG3 0.04 -0.03 0.10 -0.04 2.03 2.09 1vjiA1 PRO 366 HD2 0.14 0.10 0.25 -0.04 3.68 4.13 1vjiA1 PRO 366 HD3 0.03 0.22 0.34 -0.04 3.65 4.20 1vjiA1 PHE 367 H 0.30 0.08 0.12 -0.55 8.34 8.30 1vjiA1 PHE 367 HA -0.01 0.04 0.57 -0.75 4.62 4.47 1vjiA1 PHE 367 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.06 1vjiA1 PHE 367 HB3 -0.02 0.01 0.08 -0.04 3.06 3.09 1vjiA1 PHE 367 HD2 -0.01 -0.07 0.05 -0.04 7.28 7.21 1vjiA1 PHE 367 HE2 -0.01 0.12 0.02 -0.04 7.38 7.47 1vjiA1 PHE 367 HZ -0.02 0.04 0.10 -0.04 7.32 7.40 1vjiA1 LEU 368 H 0.13 0.10 0.10 -0.55 8.37 8.16 1vjiA1 LEU 368 HA 0.03 0.02 0.39 -0.75 4.35 4.04 1vjiA1 LEU 368 HB2 0.04 -0.02 0.16 -0.04 1.64 1.78 1vjiA1 LEU 368 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 1vjiA1 LEU 368 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1vjiA1 LEU 368 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1vjiA1 LEU 368 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1vjiA1 GLU 369 H 0.03 0.07 0.09 -0.55 8.60 8.25 1vjiA1 GLU 369 HA 0.04 0.09 0.02 -0.75 4.29 3.69 1vjiA1 GLU 369 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 1vjiA1 GLU 369 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 1vjiA1 GLU 369 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 1vjiA1 GLU 369 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31