============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 3 0.840 8.790 -18.985 -40.352 -99.200 -91.000 PHE 4 1.000 17.537 -17.476 -34.538 -99.200 -91.000 HIS 7 0.900 12.163 -12.884 -28.286 -99.200 -91.000 TRP 22 1.040 19.195 -5.719 -45.449 -99.200 -91.000 TRP6 22 1.020 17.932 -5.002 -47.314 -99.200 -91.000 TRP 24 1.040 24.103 -10.266 -44.078 -99.200 -91.000 TRP6 24 1.020 23.451 -8.457 -42.692 -99.200 -91.000 TRP 34 1.040 19.231 0.383 -47.727 -99.200 -91.000 TRP6 34 1.020 19.586 -0.732 -45.680 -99.200 -91.000 PHE 41 1.000 11.645 -4.362 -35.818 -99.200 -91.000 TYR 49 0.840 14.239 -8.225 -24.063 -99.200 -91.000 TYR 51 0.840 7.702 -3.099 -30.884 -99.200 -91.000 TYR 52 0.840 7.044 -12.214 -30.722 -99.200 -91.000 PHE 67 1.000 20.144 -9.618 -35.756 -99.200 -91.000 TRP 94 1.040 15.139 -12.523 -25.859 -99.200 -91.000 TRP6 94 1.020 15.316 -14.874 -26.097 -99.200 -91.000 TYR 99 0.840 20.734 -0.651 -30.965 -99.200 -91.000 PHE 102 1.000 22.973 -10.171 -23.950 -99.200 -91.000 TYR 104 0.840 21.349 -15.069 -21.536 -99.200 -91.000 TYR 116 0.840 18.586 -27.992 -10.600 -99.200 -91.000 TYR 117 0.840 15.372 -29.890 -18.204 -99.200 -91.000 TYR 123 0.840 12.008 -28.621 -12.022 -99.200 -91.000 TRP 129 1.040 24.134 -22.579 1.863 -99.200 -91.000 TRP6 129 1.020 22.650 -22.540 3.708 -99.200 -91.000 TYR 130 0.840 21.659 -17.067 -2.803 -99.200 -91.000 TRP 131 1.040 29.753 -19.338 -1.262 -99.200 -91.000 TRP6 131 1.020 28.878 -21.505 -1.590 -99.200 -91.000 TRP 142 1.040 23.433 -28.344 5.688 -99.200 -91.000 TRP6 142 1.020 24.078 -27.600 3.534 -99.200 -91.000 PHE 148 1.000 16.877 -23.751 -8.144 -99.200 -91.000 TYR 154 0.840 15.878 -20.377 -21.187 -99.200 -91.000 TYR 157 0.840 12.405 -17.639 -12.989 -99.200 -91.000 PHE 169 1.000 26.208 -17.102 -8.131 -99.200 -91.000 PHE 171 1.000 25.807 -22.315 -8.399 -99.200 -91.000 TYR 188 0.840 27.269 -26.796 -9.163 -99.200 -91.000 PHE 190 1.000 29.127 -17.394 -13.871 -99.200 -91.000 HIS 196 0.900 28.341 -14.826 -19.054 -99.200 -91.000 PHE 200 1.000 20.778 -20.042 -19.307 -99.200 -91.000 TYR 209 0.840 26.267 -26.943 -19.436 -99.200 -91.000 TYR 213 0.840 19.557 -23.206 -27.196 -99.200 -91.000 TYR 214 0.840 20.731 -27.033 -20.204 -99.200 -91.000 HIS 216 0.900 30.838 -27.965 -21.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j44A1 ASP 7 HA 0.08 -0.09 0.19 -0.75 4.63 4.06 2j44A1 ASP 7 HB2 0.06 -0.03 0.06 -0.04 2.71 2.76 2j44A1 ASP 7 HB3 0.05 0.01 0.14 -0.04 2.70 2.86 2j44A1 ASN 8 H 0.12 0.05 0.08 -0.55 8.53 8.24 2j44A1 ASN 8 HA 0.04 0.02 0.38 -0.75 4.76 4.44 2j44A1 ASN 8 HB2 -0.02 -0.07 -0.25 -0.04 2.88 2.51 2j44A1 ASN 8 HB3 -0.09 0.21 0.43 -0.04 2.79 3.31 2j44A1 ASN 8 HD21 -0.03 -0.12 -0.15 -0.04 7.03 6.68 2j44A1 ASN 8 HD22 -0.05 0.23 -0.08 -0.04 7.74 7.80 2j44A1 TYR 9 H 0.22 0.07 0.13 -0.55 8.29 8.16 2j44A1 TYR 9 HA 0.01 0.24 0.89 -0.75 4.56 4.96 2j44A1 TYR 9 HB2 -0.02 -0.04 -0.03 -0.04 3.06 2.93 2j44A1 TYR 9 HB3 -0.02 -0.05 -0.17 -0.04 2.98 2.70 2j44A1 TYR 9 HD2 -0.02 -0.08 -0.50 -0.04 7.15 6.51 2j44A1 TYR 9 HE2 -0.02 0.08 -0.12 -0.04 6.85 6.74 2j44A1 PHE 10 H 0.18 0.59 0.29 -0.55 8.34 8.85 2j44A1 PHE 10 HA -0.03 0.29 0.87 -0.75 4.62 4.99 2j44A1 PHE 10 HB2 -0.07 0.02 -0.13 -0.04 3.15 2.93 2j44A1 PHE 10 HB3 -0.09 -0.06 0.02 -0.04 3.06 2.88 2j44A1 PHE 10 HD2 -0.11 0.03 -0.31 -0.04 7.28 6.85 2j44A1 PHE 10 HE2 -0.09 0.03 -0.35 -0.04 7.38 6.94 2j44A1 PHE 10 HZ -0.01 0.01 -0.41 -0.04 7.32 6.87 2j44A1 ARG 11 H -0.54 0.83 0.32 -0.55 8.46 8.51 2j44A1 ARG 11 HA -0.15 0.18 0.85 -0.75 4.34 4.46 2j44A1 ARG 11 HB2 -0.24 -0.01 -0.00 -0.04 1.90 1.60 2j44A1 ARG 11 HB3 -0.40 -0.02 0.19 -0.04 1.80 1.53 2j44A1 ARG 11 HG2 -1.02 -0.03 -0.30 -0.04 1.67 0.27 2j44A1 ARG 11 HG3 -0.31 0.02 -0.21 -0.04 1.67 1.13 2j44A1 ARG 11 HD2 -0.39 -0.01 -0.10 -0.04 3.22 2.68 2j44A1 ARG 11 HD3 -1.14 -0.03 -0.16 -0.04 3.22 1.85 2j44A1 ILE 12 H -0.16 0.68 0.33 -0.55 8.25 8.56 2j44A1 ILE 12 HA -0.20 0.20 0.98 -0.75 4.18 4.41 2j44A1 ILE 12 HB -0.18 -0.01 0.09 -0.04 1.89 1.75 2j44A1 ILE 12 HG12 -0.00 0.02 -0.31 -0.04 1.49 1.16 2j44A1 ILE 12 HG13 -0.05 0.04 -0.25 -0.04 1.21 0.91 2j44A1 ILE 12 HG23 -0.27 -0.01 -0.29 -0.04 0.93 0.31 2j44A1 ILE 12 HD13 -0.93 -0.01 -0.23 -0.04 0.88 -0.33 2j44A1 HIS 13 H -0.21 0.74 0.35 -0.55 8.41 8.75 2j44A1 HIS 13 HA 0.08 0.21 0.85 -0.75 4.63 5.02 2j44A1 HIS 13 HB2 -0.74 -0.09 0.15 -0.04 3.26 2.54 2j44A1 HIS 13 HB3 0.09 0.02 -0.09 -0.04 3.20 3.18 2j44A1 HIS 13 HD2 -1.53 0.26 -0.08 -0.04 6.97 5.58 2j44A1 HIS 13 HE1 -0.30 -0.03 -0.13 -0.04 7.75 7.25 2j44A1 VAL 14 H 0.36 0.79 0.14 -0.55 8.24 8.98 2j44A1 VAL 14 HA 0.35 0.19 0.97 -0.75 4.13 4.88 2j44A1 VAL 14 HB 0.27 -0.06 -0.04 -0.04 2.12 2.25 2j44A1 VAL 14 HG13 0.09 -0.02 -0.33 -0.04 0.97 0.66 2j44A1 VAL 14 HG23 0.33 0.01 -0.31 -0.04 0.95 0.94 2j44A1 LYS 15 H 0.31 0.63 0.18 -0.55 8.42 8.99 2j44A1 LYS 15 HA -0.36 0.18 0.43 -0.75 4.32 3.81 2j44A1 LYS 15 HB2 -0.35 0.00 0.11 -0.04 1.87 1.59 2j44A1 LYS 15 HB3 0.09 -0.06 0.05 -0.04 1.79 1.83 2j44A1 LYS 15 HG2 -0.05 -0.08 -0.14 -0.04 1.46 1.15 2j44A1 LYS 15 HG3 -0.20 0.10 -0.13 -0.04 1.46 1.18 2j44A1 LYS 15 HD2 -0.31 0.10 0.03 -0.04 1.69 1.47 2j44A1 LYS 15 HD3 -0.14 -0.03 0.04 -0.04 1.68 1.51 2j44A1 LYS 15 HE2 -0.05 0.04 0.01 -0.04 2.99 2.94 2j44A1 LYS 15 HE3 -0.05 0.04 0.00 -0.04 2.99 2.95 2j44A1 LYS 16 H 0.13 0.21 -0.14 -0.55 8.42 8.06 2j44A1 LYS 16 HA 0.08 0.07 0.51 -0.75 4.32 4.23 2j44A1 LYS 16 HB2 0.04 0.08 0.00 -0.04 1.87 1.96 2j44A1 LYS 16 HB3 0.01 0.07 -0.06 -0.04 1.79 1.76 2j44A1 LYS 16 HG2 0.01 -0.13 -0.05 -0.04 1.46 1.25 2j44A1 LYS 16 HG3 0.09 0.01 0.04 -0.04 1.46 1.56 2j44A1 LYS 16 HD2 0.04 0.12 -0.13 -0.04 1.69 1.68 2j44A1 LYS 16 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.54 2j44A1 LYS 16 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.90 2j44A1 LYS 16 HE3 -0.08 0.08 0.10 -0.04 2.99 3.04 2j44A1 LEU 17 H 0.06 0.12 0.02 -0.55 8.37 8.02 2j44A1 LEU 17 HA -0.12 0.07 0.48 -0.75 4.35 4.02 2j44A1 LEU 17 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 2j44A1 LEU 17 HB3 -0.15 0.02 -0.08 -0.04 1.64 1.38 2j44A1 LEU 17 HG -0.63 -0.03 -0.04 -0.04 1.64 0.91 2j44A1 LEU 17 HD13 -1.02 0.00 -0.08 -0.04 0.93 -0.21 2j44A1 LEU 17 HD23 -0.52 0.01 -0.03 -0.04 0.89 0.31 2j44A1 PRO 18 HA 0.19 0.13 0.33 -0.51 4.44 4.57 2j44A1 PRO 18 HB2 0.01 -0.06 -0.07 -0.04 2.28 2.12 2j44A1 PRO 18 HB3 0.11 0.10 0.03 -0.04 2.02 2.22 2j44A1 PRO 18 HG2 -0.12 -0.05 -0.02 -0.04 2.03 1.79 2j44A1 PRO 18 HG3 -0.22 0.13 0.01 -0.04 2.03 1.91 2j44A1 PRO 18 HD2 -0.12 0.03 0.12 -0.04 3.68 3.67 2j44A1 PRO 18 HD3 -0.08 0.15 0.21 -0.04 3.65 3.88 2j44A1 GLU 19 H -0.03 0.08 -0.36 -0.55 8.60 7.74 2j44A1 GLU 19 HA 0.01 0.25 0.84 -0.75 4.29 4.63 2j44A1 GLU 19 HB2 -0.02 -0.00 -0.12 -0.04 2.09 1.91 2j44A1 GLU 19 HB3 -0.01 -0.15 -0.01 -0.04 1.99 1.78 2j44A1 GLU 19 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2j44A1 GLU 19 HG3 0.02 0.07 -0.40 -0.04 2.34 1.99 2j44A1 GLU 20 H 0.00 0.09 0.08 -0.55 8.60 8.23 2j44A1 GLU 20 HA 0.01 0.15 0.10 -0.75 4.29 3.80 2j44A1 GLU 20 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 2j44A1 GLU 20 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2j44A1 GLU 20 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2j44A1 GLU 20 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 2j44A1 ASN 21 H -0.01 0.05 -0.04 -0.55 8.53 7.98 2j44A1 ASN 21 HA -0.00 0.17 0.67 -0.75 4.76 4.84 2j44A1 ASN 21 HB2 -0.00 0.07 0.05 -0.04 2.88 2.96 2j44A1 ASN 21 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 2j44A1 ASN 21 HD21 -0.01 0.07 -0.05 -0.04 7.03 6.99 2j44A1 ASN 21 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2j44A1 LYS 22 H -0.03 0.29 0.21 -0.55 8.42 8.35 2j44A1 LYS 22 HA -0.15 0.08 0.35 -0.75 4.32 3.85 2j44A1 LYS 22 HB2 -0.33 0.06 0.03 -0.04 1.87 1.59 2j44A1 LYS 22 HB3 -0.11 0.05 0.14 -0.04 1.79 1.84 2j44A1 LYS 22 HG2 -0.01 -0.18 -0.04 -0.04 1.46 1.19 2j44A1 LYS 22 HG3 -0.03 0.10 -0.39 -0.04 1.46 1.10 2j44A1 LYS 22 HD2 0.10 -0.05 0.05 -0.04 1.69 1.75 2j44A1 LYS 22 HD3 0.06 0.01 0.05 -0.04 1.68 1.75 2j44A1 LYS 22 HE2 -0.22 -0.06 0.02 -0.04 2.99 2.69 2j44A1 LYS 22 HE3 0.46 -0.05 0.01 -0.04 2.99 3.37 2j44A1 ASP 23 H -0.01 0.06 -0.28 -0.55 8.40 7.61 2j44A1 ASP 23 HA -0.00 0.04 0.36 -0.75 4.63 4.27 2j44A1 ASP 23 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.66 2j44A1 ASP 23 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 2j44A1 ALA 24 H -0.02 0.30 -0.34 -0.55 8.40 7.79 2j44A1 ALA 24 HA -0.02 0.18 0.73 -0.75 4.34 4.47 2j44A1 ALA 24 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2j44A1 GLN 25 H 0.01 0.36 -0.33 -0.55 8.47 7.97 2j44A1 GLN 25 HA 0.02 0.26 1.06 -0.75 4.36 4.94 2j44A1 GLN 25 HB2 -0.05 0.02 0.05 -0.04 2.15 2.12 2j44A1 GLN 25 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 2j44A1 GLN 25 HG2 -0.03 0.07 -0.11 -0.04 2.40 2.29 2j44A1 GLN 25 HG3 -0.03 -0.11 -0.34 -0.04 2.39 1.86 2j44A1 GLN 25 HE21 -0.10 0.44 -0.44 -0.04 6.97 6.83 2j44A1 GLN 25 HE22 -0.08 0.26 -0.49 -0.04 7.69 7.34 2j44A1 GLY 26 H 0.14 0.47 0.25 -0.55 8.43 8.74 2j44A1 GLY 26 HA2 0.08 0.15 0.74 -0.51 4.01 4.47 2j44A1 GLY 26 HA3 0.05 0.03 -0.06 -0.51 4.01 3.53 2j44A1 LEU 27 H -0.11 0.84 0.23 -0.55 8.37 8.78 2j44A1 LEU 27 HA 0.26 0.27 1.06 -0.75 4.35 5.18 2j44A1 LEU 27 HB2 -0.26 -0.00 -0.02 -0.04 1.64 1.31 2j44A1 LEU 27 HB3 -0.16 -0.01 0.16 -0.04 1.64 1.59 2j44A1 LEU 27 HG 0.11 0.01 -0.24 -0.04 1.64 1.47 2j44A1 LEU 27 HD13 0.19 0.03 -0.15 -0.04 0.93 0.96 2j44A1 LEU 27 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.57 2j44A1 TRP 28 H 0.48 0.55 0.30 -0.55 7.97 8.76 2j44A1 TRP 28 HA 0.17 0.09 0.77 -0.75 4.62 4.90 2j44A1 TRP 28 HB2 0.20 -0.00 -0.04 -0.04 3.23 3.34 2j44A1 TRP 28 HB3 0.42 -0.04 0.10 -0.04 3.23 3.67 2j44A1 TRP 28 HD1 0.43 -0.06 -0.34 -0.04 7.22 7.22 2j44A1 TRP 28 HE1 -0.08 0.00 -0.16 -0.04 10.20 9.92 2j44A1 TRP 28 HE3 0.01 0.02 -0.19 -0.04 7.59 7.39 2j44A1 TRP 28 HZ2 0.13 0.04 -0.21 -0.04 7.44 7.35 2j44A1 TRP 28 HZ3 0.05 0.01 -0.68 -0.04 7.13 6.47 2j44A1 TRP 28 HH2 0.21 -0.26 -0.77 -0.04 7.19 6.33 2j44A1 THR 29 H -0.22 0.16 0.27 -0.55 8.28 7.94 2j44A1 THR 29 HA 0.23 0.30 1.12 -0.75 4.39 5.29 2j44A1 THR 29 HB -0.05 0.08 0.08 -0.04 4.32 4.40 2j44A1 THR 29 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.95 2j44A1 TRP 30 H -0.18 0.65 0.30 -0.55 7.97 8.19 2j44A1 TRP 30 HA -0.08 0.13 0.42 -0.75 4.62 4.34 2j44A1 TRP 30 HB2 0.01 -0.07 0.21 -0.04 3.23 3.34 2j44A1 TRP 30 HB3 0.02 0.15 -0.05 -0.04 3.23 3.31 2j44A1 TRP 30 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.14 2j44A1 TRP 30 HE1 0.02 0.01 -0.09 -0.04 10.20 10.09 2j44A1 TRP 30 HE3 0.27 -0.08 -0.61 -0.04 7.59 7.13 2j44A1 TRP 30 HZ2 0.01 0.00 -0.10 -0.04 7.44 7.31 2j44A1 TRP 30 HZ3 0.38 0.04 -0.28 -0.04 7.13 7.23 2j44A1 TRP 30 HH2 0.05 -0.02 -0.14 -0.04 7.19 7.05 2j44A1 ASP 31 H 0.30 0.14 0.17 -0.55 8.40 8.46 2j44A1 ASP 31 HA 0.06 0.05 0.39 -0.75 4.63 4.37 2j44A1 ASP 31 HB2 -0.25 0.07 0.15 -0.04 2.71 2.64 2j44A1 ASP 31 HB3 -0.09 0.02 0.30 -0.04 2.70 2.89 2j44A1 ASP 32 H -0.12 0.70 0.40 -0.55 8.40 8.83 2j44A1 ASP 32 HA -0.05 0.17 0.21 -0.75 4.63 4.20 2j44A1 ASP 32 HB2 -0.12 0.05 0.18 -0.04 2.71 2.78 2j44A1 ASP 32 HB3 -0.08 -0.01 0.24 -0.04 2.70 2.81 2j44A1 VAL 33 H -0.07 0.42 -0.52 -0.55 8.24 7.53 2j44A1 VAL 33 HA -0.11 0.08 0.88 -0.75 4.13 4.24 2j44A1 VAL 33 HB -0.09 0.05 -0.11 -0.04 2.12 1.93 2j44A1 VAL 33 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 2j44A1 VAL 33 HG23 -0.05 -0.01 -0.43 -0.04 0.95 0.41 2j44A1 GLU 34 H -0.11 0.68 -0.00 -0.55 8.60 8.62 2j44A1 GLU 34 HA -0.07 0.01 0.09 -0.75 4.29 3.57 2j44A1 GLU 34 HB2 -0.12 0.13 -0.26 -0.04 2.09 1.80 2j44A1 GLU 34 HB3 -0.09 -0.06 -0.01 -0.04 1.99 1.78 2j44A1 GLU 34 HG2 -0.06 -0.02 -0.13 -0.04 2.34 2.10 2j44A1 GLU 34 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2j44A1 LYS 35 H -0.08 0.08 -0.21 -0.55 8.42 7.66 2j44A1 LYS 35 HA -0.05 0.23 0.85 -0.75 4.32 4.59 2j44A1 LYS 35 HB2 -0.07 -0.05 0.10 -0.04 1.87 1.81 2j44A1 LYS 35 HB3 -0.06 0.04 0.01 -0.04 1.79 1.74 2j44A1 LYS 35 HG2 -0.05 0.14 -0.44 -0.04 1.46 1.06 2j44A1 LYS 35 HG3 -0.05 -0.05 -0.12 -0.04 1.46 1.19 2j44A1 LYS 35 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2j44A1 LYS 35 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 2j44A1 LYS 35 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 2j44A1 LYS 35 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2j44A1 PRO 36 HA -0.09 -0.01 0.32 -0.51 4.44 4.15 2j44A1 PRO 36 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 2j44A1 PRO 36 HB3 0.07 -0.09 0.18 -0.04 2.02 2.14 2j44A1 PRO 36 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2j44A1 PRO 36 HG3 0.01 0.14 0.02 -0.04 2.03 2.15 2j44A1 PRO 36 HD2 -0.03 0.04 0.14 -0.04 3.68 3.79 2j44A1 PRO 36 HD3 -0.04 0.40 -0.22 -0.04 3.65 3.75 2j44A1 SER 37 H -0.41 0.32 0.30 -0.55 8.46 8.13 2j44A1 SER 37 HA -0.47 0.12 0.35 -0.75 4.49 3.74 2j44A1 SER 37 HB2 -2.67 -0.05 0.08 -0.04 3.95 1.27 2j44A1 SER 37 HB3 -1.82 0.03 -0.18 -0.04 3.93 1.92 2j44A1 GLU 38 H -0.27 0.26 0.17 -0.55 8.60 8.21 2j44A1 GLU 38 HA 0.18 0.13 0.59 -0.75 4.29 4.42 2j44A1 GLU 38 HB2 0.07 -0.05 0.05 -0.04 2.09 2.12 2j44A1 GLU 38 HB3 0.06 0.02 0.12 -0.04 1.99 2.14 2j44A1 GLU 38 HG2 -0.06 0.27 -0.19 -0.04 2.34 2.31 2j44A1 GLU 38 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 2j44A1 ASN 39 H 0.30 0.13 0.09 -0.55 8.53 8.51 2j44A1 ASN 39 HA 0.22 0.05 0.34 -0.75 4.76 4.62 2j44A1 ASN 39 HB2 0.13 0.15 -0.20 -0.04 2.88 2.92 2j44A1 ASN 39 HB3 0.12 -0.00 0.12 -0.04 2.79 2.98 2j44A1 ASN 39 HD21 0.05 0.03 -0.04 -0.04 7.03 7.04 2j44A1 ASN 39 HD22 0.07 -0.02 -0.21 -0.04 7.74 7.54 2j44A1 TRP 40 H 0.49 0.06 -0.02 -0.55 7.97 7.94 2j44A1 TRP 40 HA -0.19 0.04 0.28 -0.75 4.62 4.00 2j44A1 TRP 40 HB2 -0.57 0.01 -0.00 -0.04 3.23 2.63 2j44A1 TRP 40 HB3 -0.17 -0.00 0.06 -0.04 3.23 3.07 2j44A1 TRP 40 HD1 -0.16 -0.02 -0.28 -0.04 7.22 6.72 2j44A1 TRP 40 HE1 -0.18 0.14 -0.02 -0.04 10.20 10.10 2j44A1 TRP 40 HE3 -3.19 -0.01 -0.12 -0.04 7.59 4.23 2j44A1 TRP 40 HZ2 -0.21 0.08 -0.39 -0.04 7.44 6.88 2j44A1 TRP 40 HZ3 -1.22 -0.02 -0.12 -0.04 7.13 5.73 2j44A1 TRP 40 HH2 -0.27 -0.05 -0.13 -0.04 7.19 6.70 2j44A1 PRO 41 HA -1.55 -0.02 0.31 -0.51 4.44 2.66 2j44A1 PRO 41 HB2 -0.76 0.08 -0.10 -0.04 2.28 1.45 2j44A1 PRO 41 HB3 -1.75 -0.02 0.01 -0.04 2.02 0.21 2j44A1 PRO 41 HG2 -0.30 0.06 0.03 -0.04 2.03 1.78 2j44A1 PRO 41 HG3 -0.36 -0.03 -0.07 -0.04 2.03 1.53 2j44A1 PRO 41 HD2 -0.16 0.06 0.33 -0.04 3.68 3.87 2j44A1 PRO 41 HD3 -0.18 0.10 0.23 -0.04 3.65 3.76 2j44A1 ASN 42 H -0.09 0.24 -0.04 -0.55 8.53 8.09 2j44A1 ASN 42 HA -0.06 0.05 0.20 -0.75 4.76 4.19 2j44A1 ASN 42 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 2j44A1 ASN 42 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.81 2j44A1 ASN 42 HD21 -0.04 0.02 0.07 -0.04 7.03 7.04 2j44A1 ASN 42 HD22 -0.02 0.01 0.02 -0.04 7.74 7.72 2j44A1 GLY 43 H 0.22 0.58 -0.10 -0.55 8.43 8.59 2j44A1 GLY 43 HA2 0.04 -0.01 0.54 -0.51 4.01 4.07 2j44A1 GLY 43 HA3 0.13 0.49 0.41 -0.51 4.01 4.52 2j44A1 ALA 44 H 0.31 0.27 -0.46 -0.55 8.40 7.97 2j44A1 ALA 44 HA 0.09 0.01 0.43 -0.75 4.34 4.12 2j44A1 ALA 44 HB3 0.24 -0.04 -0.30 -0.04 1.41 1.27 2j44A1 LEU 45 H -0.01 0.65 0.24 -0.55 8.37 8.70 2j44A1 LEU 45 HA -0.07 0.12 0.76 -0.75 4.35 4.41 2j44A1 LEU 45 HB2 -0.09 0.05 0.18 -0.04 1.64 1.74 2j44A1 LEU 45 HB3 -0.14 -0.07 0.27 -0.04 1.64 1.65 2j44A1 LEU 45 HG -0.19 0.05 -0.13 -0.04 1.64 1.33 2j44A1 LEU 45 HD13 -0.08 -0.00 0.07 -0.04 0.93 0.88 2j44A1 LEU 45 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 2j44A1 SER 46 H -0.07 0.19 0.16 -0.55 8.46 8.20 2j44A1 SER 46 HA -0.04 0.14 0.37 -0.75 4.49 4.21 2j44A1 SER 46 HB2 -0.04 0.14 0.13 -0.04 3.95 4.14 2j44A1 SER 46 HB3 -0.05 -0.07 0.13 -0.04 3.93 3.90 2j44A1 PHE 47 H 0.11 0.87 0.42 -0.55 8.34 9.19 2j44A1 PHE 47 HA -0.13 0.09 0.66 -0.75 4.62 4.49 2j44A1 PHE 47 HB2 -0.15 0.25 0.14 -0.04 3.15 3.34 2j44A1 PHE 47 HB3 -0.34 -0.08 0.11 -0.04 3.06 2.70 2j44A1 PHE 47 HD2 -0.17 -0.00 -0.27 -0.04 7.28 6.80 2j44A1 PHE 47 HE2 0.01 0.02 -0.25 -0.04 7.38 7.12 2j44A1 PHE 47 HZ 0.03 0.00 -0.17 -0.04 7.32 7.14 2j44A1 LYS 48 H 0.00 0.10 -0.21 -0.55 8.42 7.76 2j44A1 LYS 48 HA -0.00 -0.01 0.30 -0.75 4.32 3.85 2j44A1 LYS 48 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 2j44A1 LYS 48 HB3 -0.01 0.06 0.14 -0.04 1.79 1.95 2j44A1 LYS 48 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 2j44A1 LYS 48 HG3 -0.03 0.02 -0.14 -0.04 1.46 1.28 2j44A1 LYS 48 HD2 -0.01 0.03 -0.20 -0.04 1.69 1.47 2j44A1 LYS 48 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2j44A1 LYS 48 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2j44A1 LYS 48 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2j44A1 ASP 49 H -0.05 0.15 -0.36 -0.55 8.40 7.59 2j44A1 ASP 49 HA -0.02 0.22 0.75 -0.75 4.63 4.83 2j44A1 ASP 49 HB2 -0.06 0.02 0.04 -0.04 2.71 2.67 2j44A1 ASP 49 HB3 -0.05 -0.00 0.15 -0.04 2.70 2.76 2j44A1 ALA 50 H -0.03 0.31 -0.48 -0.55 8.40 7.65 2j44A1 ALA 50 HA -0.12 0.03 0.59 -0.75 4.34 4.09 2j44A1 ALA 50 HB3 0.09 -0.01 0.12 -0.04 1.41 1.57 2j44A1 LYS 51 H -0.36 0.24 0.34 -0.55 8.42 8.08 2j44A1 LYS 51 HA -0.14 0.14 0.77 -0.75 4.32 4.35 2j44A1 LYS 51 HB2 -1.20 -0.01 0.10 -0.04 1.87 0.71 2j44A1 LYS 51 HB3 -0.34 -0.02 0.14 -0.04 1.79 1.52 2j44A1 LYS 51 HG2 -0.11 -0.01 0.06 -0.04 1.46 1.36 2j44A1 LYS 51 HG3 -0.18 0.11 0.04 -0.04 1.46 1.38 2j44A1 LYS 51 HD2 -0.13 -0.02 0.03 -0.04 1.69 1.53 2j44A1 LYS 51 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2j44A1 LYS 51 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2j44A1 LYS 51 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 2j44A1 LYS 52 H -0.08 0.22 0.21 -0.55 8.42 8.22 2j44A1 LYS 52 HA 0.00 0.27 0.98 -0.75 4.32 4.82 2j44A1 LYS 52 HB2 -0.11 0.01 -0.19 -0.04 1.87 1.54 2j44A1 LYS 52 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.66 2j44A1 LYS 52 HG2 -0.13 -0.05 -0.08 -0.04 1.46 1.16 2j44A1 LYS 52 HG3 -0.11 0.18 0.03 -0.04 1.46 1.52 2j44A1 LYS 52 HD2 -0.91 -0.07 -0.37 -0.04 1.69 0.29 2j44A1 LYS 52 HD3 -0.73 -0.00 -0.15 -0.04 1.68 0.76 2j44A1 LYS 52 HE2 -0.37 -0.03 -0.05 -0.04 2.99 2.50 2j44A1 LYS 52 HE3 -0.23 0.02 -0.06 -0.04 2.99 2.67 2j44A1 ASP 53 H 0.20 0.65 0.26 -0.55 8.40 8.96 2j44A1 ASP 53 HA 0.14 0.19 0.49 -0.75 4.63 4.69 2j44A1 ASP 53 HB2 0.16 -0.12 0.20 -0.04 2.71 2.91 2j44A1 ASP 53 HB3 0.27 0.12 -0.02 -0.04 2.70 3.03 2j44A1 ASP 54 H 0.12 0.14 0.12 -0.55 8.40 8.24 2j44A1 ASP 54 HA 0.06 0.00 0.33 -0.75 4.63 4.26 2j44A1 ASP 54 HB2 0.05 0.00 0.07 -0.04 2.71 2.79 2j44A1 ASP 54 HB3 0.06 0.00 0.13 -0.04 2.70 2.85 2j44A1 TYR 55 H 0.30 -0.03 -0.33 -0.55 8.29 7.68 2j44A1 TYR 55 HA 0.07 0.15 0.49 -0.75 4.56 4.52 2j44A1 TYR 55 HB2 0.15 -0.06 -0.03 -0.04 3.06 3.08 2j44A1 TYR 55 HB3 0.29 -0.02 -0.06 -0.04 2.98 3.14 2j44A1 TYR 55 HD2 0.20 0.02 -0.23 -0.04 7.15 7.10 2j44A1 TYR 55 HE2 0.17 0.08 -0.17 -0.04 6.85 6.90 2j44A1 GLY 56 H 0.22 0.05 -0.07 -0.55 8.43 8.08 2j44A1 GLY 56 HA2 -0.11 0.04 0.35 -0.51 4.01 3.79 2j44A1 GLY 56 HA3 0.03 0.32 0.60 -0.51 4.01 4.45 2j44A1 TYR 57 H 0.23 0.28 0.20 -0.55 8.29 8.45 2j44A1 TYR 57 HA 0.08 0.25 0.87 -0.75 4.56 5.01 2j44A1 TYR 57 HB2 0.17 -0.08 0.06 -0.04 3.06 3.18 2j44A1 TYR 57 HB3 0.18 0.04 0.12 -0.04 2.98 3.28 2j44A1 TYR 57 HD2 0.01 0.07 -0.08 -0.04 7.15 7.11 2j44A1 TYR 57 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 2j44A1 TYR 58 H -0.03 0.67 0.31 -0.55 8.29 8.69 2j44A1 TYR 58 HA -0.01 0.24 0.46 -0.75 4.56 4.49 2j44A1 TYR 58 HB2 -0.50 0.01 -0.12 -0.04 3.06 2.41 2j44A1 TYR 58 HB3 -0.32 0.02 -0.07 -0.04 2.98 2.56 2j44A1 TYR 58 HD2 -0.07 -0.00 -0.41 -0.04 7.15 6.63 2j44A1 TYR 58 HE2 -0.03 0.05 -0.29 -0.04 6.85 6.55 2j44A1 LEU 59 H -0.02 0.57 0.27 -0.55 8.37 8.64 2j44A1 LEU 59 HA -0.11 0.12 0.78 -0.75 4.35 4.38 2j44A1 LEU 59 HB2 -0.21 -0.01 0.04 -0.04 1.64 1.43 2j44A1 LEU 59 HB3 -0.17 0.03 -0.10 -0.04 1.64 1.35 2j44A1 LEU 59 HG -0.30 0.03 -0.05 -0.04 1.64 1.28 2j44A1 LEU 59 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.61 2j44A1 LEU 59 HD23 -1.08 -0.00 -0.16 -0.04 0.89 -0.39 2j44A1 ASP 60 H -0.04 0.20 0.13 -0.55 8.40 8.15 2j44A1 ASP 60 HA 0.02 0.26 0.95 -0.75 4.63 5.10 2j44A1 ASP 60 HB2 -0.07 0.00 0.06 -0.04 2.71 2.67 2j44A1 ASP 60 HB3 0.07 0.00 -0.13 -0.04 2.70 2.59 2j44A1 VAL 61 H 0.12 0.75 0.32 -0.55 8.24 8.88 2j44A1 VAL 61 HA 0.05 0.13 0.81 -0.75 4.13 4.37 2j44A1 VAL 61 HB 0.01 0.03 0.07 -0.04 2.12 2.19 2j44A1 VAL 61 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 2j44A1 VAL 61 HG23 -0.06 0.00 -0.21 -0.04 0.95 0.65 2j44A1 LYS 62 H -0.08 0.14 0.17 -0.55 8.42 8.09 2j44A1 LYS 62 HA -0.85 0.17 0.58 -0.75 4.32 3.47 2j44A1 LYS 62 HB2 -0.28 -0.03 0.14 -0.04 1.87 1.66 2j44A1 LYS 62 HB3 -0.23 -0.11 0.09 -0.04 1.79 1.50 2j44A1 LYS 62 HG2 -1.28 0.06 -0.06 -0.04 1.46 0.14 2j44A1 LYS 62 HG3 -0.32 -0.05 -0.00 -0.04 1.46 1.05 2j44A1 LYS 62 HD2 -0.19 -0.15 -0.04 -0.04 1.69 1.28 2j44A1 LYS 62 HD3 -0.29 0.19 0.03 -0.04 1.68 1.57 2j44A1 LYS 62 HE2 -0.21 0.04 0.05 -0.04 2.99 2.82 2j44A1 LYS 62 HE3 -0.11 -0.14 0.06 -0.04 2.99 2.75 2j44A1 LEU 63 H -0.27 0.73 0.43 -0.55 8.37 8.72 2j44A1 LEU 63 HA -0.12 0.04 0.74 -0.75 4.35 4.25 2j44A1 LEU 63 HB2 -0.08 0.13 0.10 -0.04 1.64 1.75 2j44A1 LEU 63 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.43 2j44A1 LEU 63 HG 0.01 0.03 -0.16 -0.04 1.64 1.47 2j44A1 LEU 63 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.74 2j44A1 LEU 63 HD23 -0.15 -0.00 -0.20 -0.04 0.89 0.50 2j44A1 LYS 64 H -0.09 0.68 -0.03 -0.55 8.42 8.42 2j44A1 LYS 64 HA -0.07 0.08 0.36 -0.75 4.32 3.94 2j44A1 LYS 64 HB2 -0.06 0.15 -0.76 -0.04 1.87 1.16 2j44A1 LYS 64 HB3 -0.06 -0.11 -0.11 -0.04 1.79 1.47 2j44A1 LYS 64 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 2j44A1 LYS 64 HG3 -0.04 0.07 -0.06 -0.04 1.46 1.40 2j44A1 LYS 64 HD2 -0.03 0.21 -0.02 -0.04 1.69 1.82 2j44A1 LYS 64 HD3 -0.03 -0.15 -0.06 -0.04 1.68 1.39 2j44A1 LYS 64 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.83 2j44A1 LYS 64 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 2j44A1 GLY 65 H -0.07 0.47 -0.04 -0.55 8.43 8.25 2j44A1 GLY 65 HA2 -0.04 -0.01 0.55 -0.51 4.01 4.00 2j44A1 GLY 65 HA3 -0.05 -0.05 -0.07 -0.51 4.01 3.34 2j44A1 GLU 66 H -0.02 0.05 0.11 -0.55 8.60 8.19 2j44A1 GLU 66 HA -0.03 -0.34 0.41 -0.75 4.29 3.57 2j44A1 GLU 66 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 2j44A1 GLU 66 HB3 -0.02 -0.05 0.22 -0.04 1.99 2.10 2j44A1 GLU 66 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2j44A1 GLU 66 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 2j44A1 GLN 67 H -0.02 0.15 0.03 -0.55 8.47 8.09 2j44A1 GLN 67 HA -0.02 0.02 0.36 -0.75 4.36 3.96 2j44A1 GLN 67 HB2 -0.02 0.03 0.19 -0.04 2.15 2.30 2j44A1 GLN 67 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2j44A1 GLN 67 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 2j44A1 GLN 67 HG3 -0.01 0.02 0.03 -0.04 2.39 2.38 2j44A1 GLN 67 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.89 2j44A1 GLN 67 HE22 -0.01 0.08 -0.29 -0.04 7.69 7.42 2j44A1 ALA 68 H -0.04 -0.04 0.04 -0.55 8.40 7.81 2j44A1 ALA 68 HA -0.06 0.02 0.44 -0.75 4.34 3.98 2j44A1 ALA 68 HB3 -0.07 0.04 -0.11 -0.04 1.41 1.22 2j44A1 LYS 69 H -0.08 -0.09 0.27 -0.55 8.42 7.96 2j44A1 LYS 69 HA -0.07 0.20 0.86 -0.75 4.32 4.55 2j44A1 LYS 69 HB2 -0.04 0.12 -0.21 -0.04 1.87 1.70 2j44A1 LYS 69 HB3 -0.05 -0.04 0.05 -0.04 1.79 1.71 2j44A1 LYS 69 HG2 -0.04 -0.06 -0.09 -0.04 1.46 1.22 2j44A1 LYS 69 HG3 -0.04 0.05 0.10 -0.04 1.46 1.52 2j44A1 LYS 69 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.58 2j44A1 LYS 69 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2j44A1 LYS 69 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.87 2j44A1 LYS 69 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 2j44A1 LYS 70 H -0.10 -0.00 0.24 -0.55 8.42 8.00 2j44A1 LYS 70 HA -0.13 0.41 1.23 -0.75 4.32 5.07 2j44A1 LYS 70 HB2 -0.07 0.03 -0.04 -0.04 1.87 1.75 2j44A1 LYS 70 HB3 -0.09 -0.09 0.18 -0.04 1.79 1.75 2j44A1 LYS 70 HG2 -0.16 -0.03 -0.31 -0.04 1.46 0.91 2j44A1 LYS 70 HG3 -0.10 0.07 -0.11 -0.04 1.46 1.28 2j44A1 LYS 70 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 2j44A1 LYS 70 HD3 -0.06 -0.05 -0.07 -0.04 1.68 1.46 2j44A1 LYS 70 HE2 -0.08 -0.01 -0.14 -0.04 2.99 2.73 2j44A1 LYS 70 HE3 -0.04 0.03 -0.11 -0.04 2.99 2.83 2j44A1 ILE 71 H -0.24 0.79 0.25 -0.55 8.25 8.50 2j44A1 ILE 71 HA -0.26 0.16 0.93 -0.75 4.18 4.26 2j44A1 ILE 71 HB -0.48 -0.03 0.03 -0.04 1.89 1.37 2j44A1 ILE 71 HG12 -0.67 0.04 -0.22 -0.04 1.49 0.60 2j44A1 ILE 71 HG13 -0.34 0.02 -0.37 -0.04 1.21 0.48 2j44A1 ILE 71 HG23 -0.24 0.01 -0.25 -0.04 0.93 0.40 2j44A1 ILE 71 HD13 -0.75 -0.00 -0.32 -0.04 0.88 -0.24 2j44A1 SER 72 H -0.45 0.49 0.22 -0.55 8.46 8.18 2j44A1 SER 72 HA -0.51 0.25 1.12 -0.75 4.49 4.59 2j44A1 SER 72 HB2 -2.11 -0.11 -0.09 -0.04 3.95 1.60 2j44A1 SER 72 HB3 -1.81 0.08 0.03 -0.04 3.93 2.19 2j44A1 PHE 73 H -0.85 0.78 0.40 -0.55 8.34 8.12 2j44A1 PHE 73 HA -0.03 0.27 0.90 -0.75 4.62 5.01 2j44A1 PHE 73 HB2 0.06 0.01 -0.03 -0.04 3.15 3.15 2j44A1 PHE 73 HB3 -0.13 0.04 -0.39 -0.04 3.06 2.54 2j44A1 PHE 73 HD2 -0.06 -0.01 -0.46 -0.04 7.28 6.71 2j44A1 PHE 73 HE2 0.03 0.00 -0.27 -0.04 7.38 7.10 2j44A1 PHE 73 HZ 0.07 0.01 -0.24 -0.04 7.32 7.12 2j44A1 LEU 74 H 0.57 0.56 0.38 -0.55 8.37 9.33 2j44A1 LEU 74 HA 0.18 0.19 0.50 -0.75 4.35 4.45 2j44A1 LEU 74 HB2 0.23 -0.07 0.05 -0.04 1.64 1.80 2j44A1 LEU 74 HB3 0.35 0.09 -0.04 -0.04 1.64 1.99 2j44A1 LEU 74 HG 0.75 0.05 -0.02 -0.04 1.64 2.38 2j44A1 LEU 74 HD13 0.41 -0.03 -0.35 -0.04 0.93 0.92 2j44A1 LEU 74 HD23 0.20 -0.01 -0.16 -0.04 0.89 0.88 2j44A1 ILE 75 H 0.12 0.15 0.19 -0.55 8.25 8.17 2j44A1 ILE 75 HA 0.28 0.39 1.17 -0.75 4.18 5.27 2j44A1 ILE 75 HB -0.03 -0.06 0.16 -0.04 1.89 1.92 2j44A1 ILE 75 HG12 0.43 0.06 -0.06 -0.04 1.49 1.87 2j44A1 ILE 75 HG13 0.27 -0.08 -0.18 -0.04 1.21 1.18 2j44A1 ILE 75 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 2j44A1 ILE 75 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.77 2j44A1 ASN 76 H 0.14 0.52 0.30 -0.55 8.53 8.94 2j44A1 ASN 76 HA 0.05 0.16 1.05 -0.75 4.76 5.27 2j44A1 ASN 76 HB2 -0.40 0.11 0.12 -0.04 2.88 2.67 2j44A1 ASN 76 HB3 0.00 -0.10 -0.05 -0.04 2.79 2.60 2j44A1 ASN 76 HD21 -0.38 0.27 -0.04 -0.04 7.03 6.84 2j44A1 ASN 76 HD22 -1.79 -0.08 -0.07 -0.04 7.74 5.76 2j44A1 ASN 77 H -0.10 0.23 0.21 -0.55 8.53 8.33 2j44A1 ASN 77 HA -0.06 0.39 0.91 -0.75 4.76 5.24 2j44A1 ASN 77 HB2 -0.04 0.01 0.15 -0.04 2.88 2.96 2j44A1 ASN 77 HB3 -0.03 0.02 -0.09 -0.04 2.79 2.66 2j44A1 ASN 77 HD21 0.00 0.03 -0.07 -0.04 7.03 6.96 2j44A1 ASN 77 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.66 2j44A1 THR 78 H -0.06 0.30 0.23 -0.55 8.28 8.20 2j44A1 THR 78 HA -0.14 0.07 0.22 -0.75 4.39 3.78 2j44A1 THR 78 HB -0.06 0.00 0.09 -0.04 4.32 4.31 2j44A1 THR 78 HG23 -0.05 0.06 0.09 -0.04 1.22 1.28 2j44A1 ALA 79 H -0.06 0.06 -0.29 -0.55 8.40 7.57 2j44A1 ALA 79 HA -0.07 0.02 -0.07 -0.75 4.34 3.47 2j44A1 ALA 79 HB3 -0.02 0.10 0.31 -0.04 1.41 1.76 2j44A1 GLY 80 H 0.04 0.13 -0.05 -0.55 8.43 8.00 2j44A1 GLY 80 HA2 -0.09 0.26 0.05 -0.51 4.01 3.72 2j44A1 GLY 80 HA3 0.10 0.11 0.26 -0.51 4.01 3.97 2j44A1 LYS 81 H 0.03 0.07 -0.02 -0.55 8.42 7.94 2j44A1 LYS 81 HA 0.13 0.13 0.33 -0.75 4.32 4.16 2j44A1 LYS 81 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 2j44A1 LYS 81 HB3 0.05 0.08 -0.17 -0.04 1.79 1.71 2j44A1 LYS 81 HG2 0.03 0.09 -0.04 -0.04 1.46 1.50 2j44A1 LYS 81 HG3 0.05 0.01 -0.05 -0.04 1.46 1.42 2j44A1 LYS 81 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2j44A1 LYS 81 HD3 0.02 0.05 -0.01 -0.04 1.68 1.71 2j44A1 LYS 81 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.86 2j44A1 LYS 81 HE3 0.02 0.07 0.04 -0.04 2.99 3.08 2j44A1 ASN 82 H 0.10 0.21 0.13 -0.55 8.53 8.42 2j44A1 ASN 82 HA 0.23 0.16 0.87 -0.75 4.76 5.27 2j44A1 ASN 82 HB2 0.02 0.05 0.08 -0.04 2.88 2.98 2j44A1 ASN 82 HB3 0.01 0.02 0.20 -0.04 2.79 2.98 2j44A1 ASN 82 HD21 0.04 -0.03 -0.19 -0.04 7.03 6.81 2j44A1 ASN 82 HD22 -0.09 0.04 -0.03 -0.04 7.74 7.62 2j44A1 LEU 83 H 0.06 0.55 0.21 -0.55 8.37 8.64 2j44A1 LEU 83 HA 0.02 0.06 0.32 -0.75 4.35 4.01 2j44A1 LEU 83 HB2 -0.04 0.11 0.03 -0.04 1.64 1.70 2j44A1 LEU 83 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.57 2j44A1 LEU 83 HG 0.02 -0.03 -0.17 -0.04 1.64 1.42 2j44A1 LEU 83 HD13 -0.01 -0.01 -0.24 -0.04 0.93 0.63 2j44A1 LEU 83 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.73 2j44A1 THR 84 H -0.04 0.09 0.07 -0.55 8.28 7.86 2j44A1 THR 84 HA -0.38 0.21 0.70 -0.75 4.39 4.16 2j44A1 THR 84 HB -0.21 0.10 0.06 -0.04 4.32 4.23 2j44A1 THR 84 HG23 -0.73 -0.00 0.02 -0.04 1.22 0.47 2j44A1 GLY 85 H 0.02 -0.05 -0.22 -0.55 8.43 7.64 2j44A1 GLY 85 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 2j44A1 GLY 85 HA3 0.04 0.23 0.72 -0.51 4.01 4.49 2j44A1 ASP 86 H 0.06 0.08 0.11 -0.55 8.40 8.11 2j44A1 ASP 86 HA 0.25 0.11 0.59 -0.75 4.63 4.83 2j44A1 ASP 86 HB2 0.15 -0.01 0.09 -0.04 2.71 2.89 2j44A1 ASP 86 HB3 0.48 0.04 -0.01 -0.04 2.70 3.16 2j44A1 LYS 87 H -0.24 0.66 0.43 -0.55 8.42 8.71 2j44A1 LYS 87 HA -0.21 0.15 0.86 -0.75 4.32 4.37 2j44A1 LYS 87 HB2 -1.59 -0.02 -0.00 -0.04 1.87 0.21 2j44A1 LYS 87 HB3 -0.56 -0.01 0.01 -0.04 1.79 1.18 2j44A1 LYS 87 HG2 -0.20 0.09 -0.31 -0.04 1.46 1.00 2j44A1 LYS 87 HG3 -0.18 -0.06 -0.11 -0.04 1.46 1.07 2j44A1 LYS 87 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2j44A1 LYS 87 HD3 -0.09 0.03 0.00 -0.04 1.68 1.58 2j44A1 LYS 87 HE2 0.01 -0.06 -0.42 -0.04 2.99 2.49 2j44A1 LYS 87 HE3 0.09 -0.05 -0.06 -0.04 2.99 2.93 2j44A1 SER 88 H -0.20 0.31 0.20 -0.55 8.46 8.22 2j44A1 SER 88 HA -0.27 0.23 0.84 -0.75 4.49 4.54 2j44A1 SER 88 HB2 -0.10 -0.02 -0.02 -0.04 3.95 3.77 2j44A1 SER 88 HB3 -0.12 0.01 -0.14 -0.04 3.93 3.64 2j44A1 VAL 89 H -0.06 0.78 0.28 -0.55 8.24 8.70 2j44A1 VAL 89 HA 0.03 0.16 0.76 -0.75 4.13 4.32 2j44A1 VAL 89 HB -0.11 -0.05 -0.09 -0.04 2.12 1.82 2j44A1 VAL 89 HG13 0.17 0.03 -0.14 -0.04 0.97 0.99 2j44A1 VAL 89 HG23 0.31 0.03 -0.20 -0.04 0.95 1.05 2j44A1 GLU 90 H -0.00 0.20 0.06 -0.55 8.60 8.31 2j44A1 GLU 90 HA -0.08 0.35 1.10 -0.75 4.29 4.91 2j44A1 GLU 90 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 2j44A1 GLU 90 HB3 -0.02 0.12 -0.09 -0.04 1.99 1.96 2j44A1 GLU 90 HG2 -0.05 0.06 -0.00 -0.04 2.34 2.31 2j44A1 GLU 90 HG3 -0.04 -0.08 -0.13 -0.04 2.34 2.06 2j44A1 LYS 91 H -0.08 0.53 0.15 -0.55 8.42 8.47 2j44A1 LYS 91 HA -0.01 -0.05 0.49 -0.75 4.32 4.00 2j44A1 LYS 91 HB2 -0.05 -0.00 0.12 -0.04 1.87 1.90 2j44A1 LYS 91 HB3 -0.06 0.12 -0.12 -0.04 1.79 1.69 2j44A1 LYS 91 HG2 0.09 0.19 0.02 -0.04 1.46 1.72 2j44A1 LYS 91 HG3 0.01 -0.13 -0.12 -0.04 1.46 1.18 2j44A1 LYS 91 HD2 -0.01 -0.09 -0.18 -0.04 1.69 1.37 2j44A1 LYS 91 HD3 -0.06 0.02 -0.16 -0.04 1.68 1.45 2j44A1 LYS 91 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2j44A1 LYS 91 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 2j44A1 LEU 92 H -0.09 0.07 0.23 -0.55 8.37 8.04 2j44A1 LEU 92 HA -0.02 0.12 0.60 -0.75 4.35 4.30 2j44A1 LEU 92 HB2 -0.12 -0.10 0.13 -0.04 1.64 1.51 2j44A1 LEU 92 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 2j44A1 LEU 92 HG 0.03 0.07 0.14 -0.04 1.64 1.83 2j44A1 LEU 92 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 2j44A1 LEU 92 HD23 0.04 0.02 -0.01 -0.04 0.89 0.91 2j44A1 VAL 93 H -0.26 0.09 0.09 -0.55 8.24 7.61 2j44A1 VAL 93 HA -0.07 0.28 0.69 -0.75 4.13 4.28 2j44A1 VAL 93 HB -0.07 0.01 0.09 -0.04 2.12 2.11 2j44A1 VAL 93 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 2j44A1 VAL 93 HG23 -0.30 -0.07 -0.05 -0.04 0.95 0.49 2j44A1 PRO 94 HA -0.04 0.17 0.45 -0.51 4.44 4.51 2j44A1 PRO 94 HB2 -0.02 0.00 0.00 -0.04 2.28 2.22 2j44A1 PRO 94 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 2j44A1 PRO 94 HG2 -0.02 0.03 0.07 -0.04 2.03 2.08 2j44A1 PRO 94 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2j44A1 PRO 94 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 2j44A1 PRO 94 HD3 -0.03 0.20 0.13 -0.04 3.65 3.90 2j44A1 LYS 95 H -0.09 0.02 -0.33 -0.55 8.42 7.47 2j44A1 LYS 95 HA -0.02 0.18 0.49 -0.75 4.32 4.22 2j44A1 LYS 95 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 2j44A1 LYS 95 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2j44A1 LYS 95 HG2 -0.10 -0.08 -0.12 -0.04 1.46 1.13 2j44A1 LYS 95 HG3 0.15 0.03 -0.11 -0.04 1.46 1.49 2j44A1 LYS 95 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2j44A1 LYS 95 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2j44A1 LYS 95 HE2 0.18 -0.00 -0.04 -0.04 2.99 3.09 2j44A1 LYS 95 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 2j44A1 MET 96 H -0.32 0.25 -0.28 -0.55 8.47 7.58 2j44A1 MET 96 HA -0.43 -0.02 0.53 -0.75 4.52 3.84 2j44A1 MET 96 HB2 -0.99 -0.15 0.19 -0.04 2.15 1.16 2j44A1 MET 96 HB3 -0.21 0.12 0.21 -0.04 2.03 2.11 2j44A1 MET 96 HG2 0.16 0.05 -0.20 -0.04 2.63 2.59 2j44A1 MET 96 HG3 -0.01 0.04 0.10 -0.04 2.56 2.64 2j44A1 MET 96 HE3 0.23 0.05 -0.03 -0.04 2.10 2.31 2j44A1 ASN 97 H -0.02 0.04 0.26 -0.55 8.53 8.26 2j44A1 ASN 97 HA -0.24 0.21 0.86 -0.75 4.76 4.84 2j44A1 ASN 97 HB2 -0.12 -0.02 0.19 -0.04 2.88 2.89 2j44A1 ASN 97 HB3 -0.04 0.12 -0.11 -0.04 2.79 2.72 2j44A1 ASN 97 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 2j44A1 ASN 97 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 2j44A1 GLU 98 H -0.31 0.17 0.16 -0.55 8.60 8.07 2j44A1 GLU 98 HA -0.84 0.27 0.90 -0.75 4.29 3.87 2j44A1 GLU 98 HB2 -0.13 -0.04 -0.07 -0.04 2.09 1.80 2j44A1 GLU 98 HB3 -0.74 0.06 0.01 -0.04 1.99 1.28 2j44A1 GLU 98 HG2 -0.27 0.11 -0.14 -0.04 2.34 2.00 2j44A1 GLU 98 HG3 -0.10 -0.11 -0.34 -0.04 2.34 1.75 2j44A1 ALA 99 H -0.39 0.70 0.37 -0.55 8.40 8.54 2j44A1 ALA 99 HA 0.29 0.22 0.65 -0.75 4.34 4.74 2j44A1 ALA 99 HB3 0.29 -0.01 -0.04 -0.04 1.41 1.62 2j44A1 TRP 100 H 0.50 0.55 0.29 -0.55 7.97 8.77 2j44A1 TRP 100 HA 0.18 0.15 0.97 -0.75 4.62 5.17 2j44A1 TRP 100 HB2 -0.07 0.11 0.05 -0.04 3.23 3.28 2j44A1 TRP 100 HB3 -0.13 0.02 -0.11 -0.04 3.23 2.96 2j44A1 TRP 100 HD1 -1.30 0.04 -0.14 -0.04 7.22 5.78 2j44A1 TRP 100 HE1 -0.87 -0.04 -0.13 -0.04 10.20 9.12 2j44A1 TRP 100 HE3 -0.04 0.11 -0.52 -0.04 7.59 7.09 2j44A1 TRP 100 HZ2 -0.49 -0.01 -0.13 -0.04 7.44 6.78 2j44A1 TRP 100 HZ3 0.01 0.23 -0.48 -0.04 7.13 6.84 2j44A1 TRP 100 HH2 -0.05 0.02 -0.14 -0.04 7.19 6.98 2j44A1 LEU 101 H 0.40 0.77 0.29 -0.55 8.37 9.28 2j44A1 LEU 101 HA 0.40 0.33 0.88 -0.75 4.35 5.21 2j44A1 LEU 101 HB2 0.33 0.15 0.16 -0.04 1.64 2.24 2j44A1 LEU 101 HB3 0.38 -0.11 0.13 -0.04 1.64 1.99 2j44A1 LEU 101 HG 0.52 -0.04 -0.13 -0.04 1.64 1.94 2j44A1 LEU 101 HD13 0.35 -0.00 -0.06 -0.04 0.93 1.17 2j44A1 LEU 101 HD23 0.35 -0.02 -0.21 -0.04 0.89 0.97 2j44A1 ASP 102 H 0.42 0.47 0.20 -0.55 8.40 8.94 2j44A1 ASP 102 HA 0.34 0.19 0.79 -0.75 4.63 5.20 2j44A1 ASP 102 HB2 0.17 -0.04 0.19 -0.04 2.71 2.99 2j44A1 ASP 102 HB3 0.31 0.12 0.04 -0.04 2.70 3.13 2j44A1 GLN 103 H 0.07 0.18 0.15 -0.55 8.47 8.33 2j44A1 GLN 103 HA -0.00 0.16 0.40 -0.75 4.36 4.16 2j44A1 GLN 103 HB2 -0.04 0.07 0.09 -0.04 2.15 2.22 2j44A1 GLN 103 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2j44A1 GLN 103 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.39 2j44A1 GLN 103 HG3 -0.05 0.01 -0.13 -0.04 2.39 2.18 2j44A1 GLN 103 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2j44A1 GLN 103 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2j44A1 ASP 104 H -0.02 -0.00 -0.19 -0.55 8.40 7.64 2j44A1 ASP 104 HA -0.39 0.25 0.77 -0.75 4.63 4.51 2j44A1 ASP 104 HB2 0.01 -0.06 0.02 -0.04 2.71 2.64 2j44A1 ASP 104 HB3 -0.05 0.06 0.15 -0.04 2.70 2.82 2j44A1 TYR 105 H -0.06 0.42 -0.50 -0.55 8.29 7.60 2j44A1 TYR 105 HA 0.16 0.06 0.24 -0.75 4.56 4.28 2j44A1 TYR 105 HB2 0.07 0.15 0.15 -0.04 3.06 3.38 2j44A1 TYR 105 HB3 0.11 -0.07 0.12 -0.04 2.98 3.10 2j44A1 TYR 105 HD2 0.09 0.08 -0.02 -0.04 7.15 7.26 2j44A1 TYR 105 HE2 0.05 0.08 -0.00 -0.04 6.85 6.94 2j44A1 LYS 106 H 0.18 -0.11 -0.29 -0.55 8.42 7.64 2j44A1 LYS 106 HA 0.02 0.18 0.81 -0.75 4.32 4.57 2j44A1 LYS 106 HB2 0.25 -0.14 0.05 -0.04 1.87 1.99 2j44A1 LYS 106 HB3 -0.34 0.10 -0.03 -0.04 1.79 1.47 2j44A1 LYS 106 HG2 -0.05 0.04 0.05 -0.04 1.46 1.46 2j44A1 LYS 106 HG3 0.03 0.09 -0.04 -0.04 1.46 1.51 2j44A1 LYS 106 HD2 0.14 -0.12 -0.03 -0.04 1.69 1.64 2j44A1 LYS 106 HD3 0.17 0.04 -0.00 -0.04 1.68 1.85 2j44A1 LYS 106 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2j44A1 LYS 106 HE3 0.04 0.05 -0.00 -0.04 2.99 3.03 2j44A1 VAL 107 H -0.17 0.17 0.19 -0.55 8.24 7.88 2j44A1 VAL 107 HA 0.17 0.37 1.01 -0.75 4.13 4.92 2j44A1 VAL 107 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2j44A1 VAL 107 HG13 0.21 -0.00 -0.14 -0.04 0.97 1.00 2j44A1 VAL 107 HG23 0.13 0.01 -0.10 -0.04 0.95 0.95 2j44A1 PHE 108 H 0.33 0.54 0.41 -0.55 8.34 9.06 2j44A1 PHE 108 HA -0.04 0.17 0.96 -0.75 4.62 4.96 2j44A1 PHE 108 HB2 -0.25 0.14 0.16 -0.04 3.15 3.15 2j44A1 PHE 108 HB3 -0.94 -0.08 0.15 -0.04 3.06 2.15 2j44A1 PHE 108 HD2 -0.05 0.07 -0.04 -0.04 7.28 7.21 2j44A1 PHE 108 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 2j44A1 PHE 108 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.23 2j44A1 SER 109 H 0.12 0.21 0.20 -0.55 8.46 8.44 2j44A1 SER 109 HA 0.32 0.22 0.84 -0.75 4.49 5.12 2j44A1 SER 109 HB2 0.30 -0.04 0.24 -0.04 3.95 4.40 2j44A1 SER 109 HB3 0.20 0.03 0.15 -0.04 3.93 4.26 2j44A1 TYR 110 H -0.29 0.19 -0.24 -0.55 8.29 7.41 2j44A1 TYR 110 HA -0.55 0.11 0.49 -0.75 4.56 3.87 2j44A1 TYR 110 HB2 -0.18 0.02 -0.04 -0.04 3.06 2.82 2j44A1 TYR 110 HB3 -0.34 0.02 -0.14 -0.04 2.98 2.47 2j44A1 TYR 110 HD2 -0.13 0.09 -0.41 -0.04 7.15 6.66 2j44A1 TYR 110 HE2 0.06 0.06 -0.03 -0.04 6.85 6.89 2j44A1 GLU 111 H -1.23 0.09 -0.00 -0.55 8.60 6.91 2j44A1 GLU 111 HA -1.96 0.13 0.57 -0.75 4.29 2.28 2j44A1 GLU 111 HB2 -1.39 -0.06 0.02 -0.04 2.09 0.63 2j44A1 GLU 111 HB3 -0.63 -0.04 0.03 -0.04 1.99 1.32 2j44A1 GLU 111 HG2 -0.67 0.28 -0.15 -0.04 2.34 1.76 2j44A1 GLU 111 HG3 -1.09 -0.06 -0.06 -0.04 2.34 1.09 2j44A1 PRO 112 HA -0.14 0.06 0.45 -0.51 4.44 4.30 2j44A1 PRO 112 HB2 -0.32 0.08 -0.06 -0.04 2.28 1.95 2j44A1 PRO 112 HB3 -1.00 0.07 0.06 -0.04 2.02 1.10 2j44A1 PRO 112 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.98 2j44A1 PRO 112 HG3 -0.43 0.02 -0.02 -0.04 2.03 1.56 2j44A1 PRO 112 HD2 -0.76 0.01 0.14 -0.04 3.68 3.03 2j44A1 PRO 112 HD3 -0.52 0.31 0.24 -0.04 3.65 3.64 2j44A1 GLN 113 H -0.10 0.13 0.09 -0.55 8.47 8.04 2j44A1 GLN 113 HA -0.08 0.15 0.64 -0.75 4.36 4.32 2j44A1 GLN 113 HB2 -0.11 0.05 -0.02 -0.04 2.15 2.03 2j44A1 GLN 113 HB3 -0.10 0.03 0.01 -0.04 2.02 1.92 2j44A1 GLN 113 HG2 -0.16 0.02 -0.16 -0.04 2.40 2.07 2j44A1 GLN 113 HG3 -0.18 -0.07 -0.08 -0.04 2.39 2.02 2j44A1 GLN 113 HE21 -0.19 -0.09 -0.24 -0.04 6.97 6.40 2j44A1 GLN 113 HE22 -0.21 0.24 -0.61 -0.04 7.69 7.07 2j44A1 PRO 114 HA -0.03 -0.02 0.34 -0.51 4.44 4.23 2j44A1 PRO 114 HB2 -0.04 0.12 -0.07 -0.04 2.28 2.26 2j44A1 PRO 114 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.03 2j44A1 PRO 114 HG2 -0.03 0.02 0.03 -0.04 2.03 2.00 2j44A1 PRO 114 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2j44A1 PRO 114 HD2 -0.06 0.07 0.11 -0.04 3.68 3.75 2j44A1 PRO 114 HD3 -0.04 0.13 0.16 -0.04 3.65 3.86 2j44A1 ALA 115 H -0.02 0.03 0.16 -0.55 8.40 8.02 2j44A1 ALA 115 HA -0.03 0.10 0.48 -0.75 4.34 4.14 2j44A1 ALA 115 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.47 2j44A1 GLY 116 H -0.03 0.15 0.20 -0.55 8.43 8.21 2j44A1 GLY 116 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 2j44A1 GLY 116 HA3 -0.03 0.03 0.50 -0.51 4.01 4.00 2j44A1 THR 117 H -0.07 0.29 -0.00 -0.55 8.28 7.95 2j44A1 THR 117 HA -0.12 0.22 0.54 -0.75 4.39 4.27 2j44A1 THR 117 HB -0.09 0.14 -0.11 -0.04 4.32 4.22 2j44A1 THR 117 HG23 -0.12 -0.04 -0.27 -0.04 1.22 0.75 2j44A1 VAL 118 H -0.23 0.49 0.18 -0.55 8.24 8.12 2j44A1 VAL 118 HA -0.18 0.29 0.57 -0.75 4.13 4.05 2j44A1 VAL 118 HB -0.23 0.04 0.02 -0.04 2.12 1.91 2j44A1 VAL 118 HG13 -0.68 0.00 -0.06 -0.04 0.97 0.19 2j44A1 VAL 118 HG23 -0.25 -0.03 -0.30 -0.04 0.95 0.33 2j44A1 ARG 119 H -0.23 0.82 0.23 -0.55 8.46 8.73 2j44A1 ARG 119 HA -0.16 0.15 0.91 -0.75 4.34 4.48 2j44A1 ARG 119 HB2 -0.21 -0.01 0.04 -0.04 1.90 1.69 2j44A1 ARG 119 HB3 -0.30 -0.01 0.19 -0.04 1.80 1.65 2j44A1 ARG 119 HG2 -0.22 -0.02 -0.44 -0.04 1.67 0.95 2j44A1 ARG 119 HG3 -0.06 -0.01 -0.26 -0.04 1.67 1.30 2j44A1 ARG 119 HD2 -0.35 0.02 -0.12 -0.04 3.22 2.73 2j44A1 ARG 119 HD3 -0.65 -0.04 -0.20 -0.04 3.22 2.28 2j44A1 VAL 120 H -0.15 0.83 0.29 -0.55 8.24 8.65 2j44A1 VAL 120 HA -0.29 0.13 0.84 -0.75 4.13 4.05 2j44A1 VAL 120 HB -0.16 -0.04 0.13 -0.04 2.12 2.02 2j44A1 VAL 120 HG13 -0.23 -0.01 -0.26 -0.04 0.97 0.43 2j44A1 VAL 120 HG23 -0.28 0.01 -0.20 -0.04 0.95 0.44 2j44A1 ASN 121 H -0.31 0.73 0.26 -0.55 8.53 8.66 2j44A1 ASN 121 HA 0.13 0.21 0.92 -0.75 4.76 5.26 2j44A1 ASN 121 HB2 -0.12 -0.04 0.17 -0.04 2.88 2.84 2j44A1 ASN 121 HB3 0.19 0.17 -0.05 -0.04 2.79 3.06 2j44A1 ASN 121 HD21 -0.49 -0.07 -0.13 -0.04 7.03 6.30 2j44A1 ASN 121 HD22 -1.04 0.33 -0.03 -0.04 7.74 6.96 2j44A1 TYR 122 H 0.09 0.83 0.18 -0.55 8.29 8.84 2j44A1 TYR 122 HA -0.04 0.20 0.91 -0.75 4.56 4.87 2j44A1 TYR 122 HB2 -0.71 0.01 -0.27 -0.04 3.06 2.05 2j44A1 TYR 122 HB3 -1.09 -0.07 -0.02 -0.04 2.98 1.76 2j44A1 TYR 122 HD2 -0.47 0.00 -0.23 -0.04 7.15 6.41 2j44A1 TYR 122 HE2 -0.03 -0.00 -0.24 -0.04 6.85 6.54 2j44A1 TYR 123 H 0.14 0.64 0.33 -0.55 8.29 8.85 2j44A1 TYR 123 HA 0.03 0.05 1.00 -0.75 4.56 4.88 2j44A1 TYR 123 HB2 0.15 0.19 -0.15 -0.04 3.06 3.22 2j44A1 TYR 123 HB3 -0.00 0.01 0.12 -0.04 2.98 3.07 2j44A1 TYR 123 HD2 -0.06 -0.08 -0.15 -0.04 7.15 6.81 2j44A1 TYR 123 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.64 2j44A1 ARG 124 H -0.61 0.27 0.10 -0.55 8.46 7.67 2j44A1 ARG 124 HA -0.57 -0.02 0.98 -0.75 4.34 3.98 2j44A1 ARG 124 HB2 -0.98 0.20 -0.20 -0.04 1.90 0.88 2j44A1 ARG 124 HB3 -0.51 -0.10 -0.09 -0.04 1.80 1.07 2j44A1 ARG 124 HG2 -0.96 -0.06 -0.45 -0.04 1.67 0.15 2j44A1 ARG 124 HG3 -0.84 -0.04 -0.33 -0.04 1.67 0.42 2j44A1 ARG 124 HD2 -0.27 0.03 -0.08 -0.04 3.22 2.86 2j44A1 ARG 124 HD3 -0.12 -0.04 -0.08 -0.04 3.22 2.93 2j44A1 THR 125 H -0.35 0.06 0.10 -0.55 8.28 7.53 2j44A1 THR 125 HA -0.22 0.10 0.41 -0.75 4.39 3.93 2j44A1 THR 125 HB -0.11 -0.08 0.10 -0.04 4.32 4.19 2j44A1 THR 125 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2j44A1 ASP 126 H -0.26 -0.10 -0.19 -0.55 8.40 7.30 2j44A1 ASP 126 HA -0.15 0.15 0.66 -0.75 4.63 4.54 2j44A1 ASP 126 HB2 -0.12 -0.05 0.17 -0.04 2.71 2.67 2j44A1 ASP 126 HB3 -0.12 -0.04 0.07 -0.04 2.70 2.57 2j44A1 GLY 127 H -0.15 0.04 0.10 -0.55 8.43 7.87 2j44A1 GLY 127 HA2 -0.16 -0.01 0.32 -0.51 4.01 3.66 2j44A1 GLY 127 HA3 -0.28 0.06 0.06 -0.51 4.01 3.34 2j44A1 ASN 128 H -0.21 0.06 0.11 -0.55 8.53 7.94 2j44A1 ASN 128 HA -0.01 -0.11 0.37 -0.75 4.76 4.25 2j44A1 ASN 128 HB2 -0.10 0.08 0.13 -0.04 2.88 2.95 2j44A1 ASN 128 HB3 -0.18 -0.02 0.19 -0.04 2.79 2.74 2j44A1 ASN 128 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.94 2j44A1 ASN 128 HD22 -0.08 -0.04 0.01 -0.04 7.74 7.60 2j44A1 TYR 129 H 0.10 0.14 -0.03 -0.55 8.29 7.95 2j44A1 TYR 129 HA 0.01 0.14 0.42 -0.75 4.56 4.37 2j44A1 TYR 129 HB2 -0.04 -0.20 0.30 -0.04 3.06 3.08 2j44A1 TYR 129 HB3 -0.01 0.20 0.08 -0.04 2.98 3.21 2j44A1 TYR 129 HD2 -0.11 0.03 0.10 -0.04 7.15 7.13 2j44A1 TYR 129 HE2 -0.31 0.08 -0.03 -0.04 6.85 6.54 2j44A1 ASP 130 H 0.09 0.15 0.10 -0.55 8.40 8.19 2j44A1 ASP 130 HA 0.08 0.18 1.08 -0.75 4.63 5.22 2j44A1 ASP 130 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 2j44A1 ASP 130 HB3 0.04 0.07 0.11 -0.04 2.70 2.89 2j44A1 LYS 131 H 0.04 0.08 -0.08 -0.55 8.42 7.90 2j44A1 LYS 131 HA 0.07 0.11 0.35 -0.75 4.32 4.09 2j44A1 LYS 131 HB2 0.02 -0.14 0.12 -0.04 1.87 1.84 2j44A1 LYS 131 HB3 0.03 0.10 -0.02 -0.04 1.79 1.85 2j44A1 LYS 131 HG2 0.01 0.06 -0.10 -0.04 1.46 1.40 2j44A1 LYS 131 HG3 0.02 -0.02 -0.40 -0.04 1.46 1.02 2j44A1 LYS 131 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 2j44A1 LYS 131 HD3 0.00 0.08 -0.21 -0.04 1.68 1.51 2j44A1 LYS 131 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.87 2j44A1 LYS 131 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2j44A1 LYS 132 H 0.16 0.60 0.13 -0.55 8.42 8.76 2j44A1 LYS 132 HA 0.18 0.33 0.98 -0.75 4.32 5.05 2j44A1 LYS 132 HB2 0.35 0.09 0.22 -0.04 1.87 2.49 2j44A1 LYS 132 HB3 0.41 0.07 0.05 -0.04 1.79 2.29 2j44A1 LYS 132 HG2 0.15 -0.16 -0.19 -0.04 1.46 1.22 2j44A1 LYS 132 HG3 0.23 -0.02 0.10 -0.04 1.46 1.73 2j44A1 LYS 132 HD2 0.22 0.11 -0.08 -0.04 1.69 1.90 2j44A1 LYS 132 HD3 0.13 0.01 -0.09 -0.04 1.68 1.69 2j44A1 LYS 132 HE2 0.09 0.03 -0.04 -0.04 2.99 3.02 2j44A1 LYS 132 HE3 0.07 -0.03 -0.09 -0.04 2.99 2.90 2j44A1 SER 133 H 0.21 0.64 0.40 -0.55 8.46 9.16 2j44A1 SER 133 HA 0.01 0.15 0.79 -0.75 4.49 4.69 2j44A1 SER 133 HB2 0.02 -0.05 -0.71 -0.04 3.95 3.17 2j44A1 SER 133 HB3 0.05 -0.00 -0.50 -0.04 3.93 3.44 2j44A1 LEU 134 H -0.15 0.82 0.23 -0.55 8.37 8.73 2j44A1 LEU 134 HA 0.19 0.28 1.04 -0.75 4.35 5.11 2j44A1 LEU 134 HB2 -0.42 -0.00 -0.07 -0.04 1.64 1.11 2j44A1 LEU 134 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 2j44A1 LEU 134 HG 0.24 0.03 -0.27 -0.04 1.64 1.60 2j44A1 LEU 134 HD13 0.01 0.02 -0.19 -0.04 0.93 0.74 2j44A1 LEU 134 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 2j44A1 TRP 135 H 0.47 0.70 0.28 -0.55 7.97 8.87 2j44A1 TRP 135 HA 0.10 0.03 0.91 -0.75 4.62 4.91 2j44A1 TRP 135 HB2 0.21 0.01 -0.04 -0.04 3.23 3.37 2j44A1 TRP 135 HB3 0.45 0.00 0.14 -0.04 3.23 3.79 2j44A1 TRP 135 HD1 0.71 -0.02 -0.27 -0.04 7.22 7.60 2j44A1 TRP 135 HE1 0.13 0.02 -0.10 -0.04 10.20 10.21 2j44A1 TRP 135 HE3 0.06 -0.00 -0.31 -0.04 7.59 7.30 2j44A1 TRP 135 HZ2 0.13 0.05 -0.09 -0.04 7.44 7.50 2j44A1 TRP 135 HZ3 0.09 0.09 -0.67 -0.04 7.13 6.59 2j44A1 TRP 135 HH2 0.17 -0.17 -0.21 -0.04 7.19 6.94 2j44A1 TYR 136 H -0.54 0.14 0.23 -0.55 8.29 7.56 2j44A1 TYR 136 HA 0.03 0.26 1.07 -0.75 4.56 5.17 2j44A1 TYR 136 HB2 0.15 0.16 0.11 -0.04 3.06 3.44 2j44A1 TYR 136 HB3 0.10 -0.03 -0.21 -0.04 2.98 2.80 2j44A1 TYR 136 HD2 -0.01 -0.01 -0.32 -0.04 7.15 6.77 2j44A1 TYR 136 HE2 -0.11 -0.00 -0.13 -0.04 6.85 6.57 2j44A1 TRP 137 H -0.10 0.77 0.41 -0.55 7.97 8.50 2j44A1 TRP 137 HA 0.11 0.05 0.69 -0.75 4.62 4.72 2j44A1 TRP 137 HB2 0.11 -0.05 0.13 -0.04 3.23 3.37 2j44A1 TRP 137 HB3 0.11 0.07 -0.23 -0.04 3.23 3.14 2j44A1 TRP 137 HD1 0.11 -0.02 -0.16 -0.04 7.22 7.12 2j44A1 TRP 137 HE1 0.07 0.02 -0.07 -0.04 10.20 10.17 2j44A1 TRP 137 HE3 0.39 -0.07 -0.41 -0.04 7.59 7.46 2j44A1 TRP 137 HZ2 0.03 0.05 -0.04 -0.04 7.44 7.44 2j44A1 TRP 137 HZ3 0.49 0.01 -0.23 -0.04 7.13 7.35 2j44A1 TRP 137 HH2 0.11 0.04 -0.16 -0.04 7.19 7.14 2j44A1 GLY 138 H 0.35 0.11 0.16 -0.55 8.43 8.50 2j44A1 GLY 138 HA2 0.26 -0.02 0.44 -0.51 4.01 4.18 2j44A1 GLY 138 HA3 0.27 0.06 0.35 -0.51 4.01 4.17 2j44A1 ASP 139 H 0.13 0.07 0.19 -0.55 8.40 8.24 2j44A1 ASP 139 HA 0.07 -0.03 0.31 -0.75 4.63 4.23 2j44A1 ASP 139 HB2 0.12 0.56 0.15 -0.04 2.71 3.50 2j44A1 ASP 139 HB3 0.06 -0.10 0.24 -0.04 2.70 2.85 2j44A1 VAL 140 H 0.11 -0.05 -0.15 -0.55 8.24 7.59 2j44A1 VAL 140 HA -0.02 0.41 0.93 -0.75 4.13 4.70 2j44A1 VAL 140 HB 0.05 0.04 -0.13 -0.04 2.12 2.03 2j44A1 VAL 140 HG13 -0.02 0.04 -0.40 -0.04 0.97 0.55 2j44A1 VAL 140 HG23 0.27 -0.06 -0.45 -0.04 0.95 0.66 2j44A1 LYS 141 H -0.01 0.60 0.04 -0.55 8.42 8.50 2j44A1 LYS 141 HA 0.01 0.00 0.34 -0.75 4.32 3.93 2j44A1 LYS 141 HB2 -0.01 0.09 -0.03 -0.04 1.87 1.88 2j44A1 LYS 141 HB3 0.00 0.00 -0.09 -0.04 1.79 1.66 2j44A1 LYS 141 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 2j44A1 LYS 141 HG3 -0.01 -0.06 -0.27 -0.04 1.46 1.07 2j44A1 LYS 141 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 2j44A1 LYS 141 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2j44A1 LYS 141 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2j44A1 LYS 141 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.87 2j44A1 ASN 142 H 0.07 0.11 -0.23 -0.55 8.53 7.94 2j44A1 ASN 142 HA 0.00 0.26 0.87 -0.75 4.76 5.14 2j44A1 ASN 142 HB2 0.05 -0.04 0.12 -0.04 2.88 2.98 2j44A1 ASN 142 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 2j44A1 ASN 142 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 2j44A1 ASN 142 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2j44A1 PRO 143 HA -0.12 0.04 0.43 -0.51 4.44 4.27 2j44A1 PRO 143 HB2 -0.01 0.11 0.01 -0.04 2.28 2.35 2j44A1 PRO 143 HB3 0.12 -0.18 0.14 -0.04 2.02 2.06 2j44A1 PRO 143 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 2j44A1 PRO 143 HG3 0.05 -0.02 0.06 -0.04 2.03 2.08 2j44A1 PRO 143 HD2 0.01 0.22 0.14 -0.04 3.68 4.00 2j44A1 PRO 143 HD3 0.06 0.29 -0.27 -0.04 3.65 3.69 2j44A1 SER 144 H -0.79 0.42 0.32 -0.55 8.46 7.86 2j44A1 SER 144 HA -0.68 -0.00 0.41 -0.75 4.49 3.46 2j44A1 SER 144 HB2 -1.70 0.07 0.24 -0.04 3.95 2.53 2j44A1 SER 144 HB3 -2.39 -0.04 0.02 -0.04 3.93 1.48 2j44A1 SER 145 H -0.32 0.11 0.07 -0.55 8.46 7.78 2j44A1 SER 145 HA -0.05 -0.10 0.38 -0.75 4.49 3.97 2j44A1 SER 145 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.92 2j44A1 SER 145 HB3 -0.07 0.18 -0.03 -0.04 3.93 3.96 2j44A1 ALA 146 H 0.03 0.24 0.05 -0.55 8.40 8.17 2j44A1 ALA 146 HA 0.03 0.10 0.17 -0.75 4.34 3.88 2j44A1 ALA 146 HB3 0.35 0.05 0.04 -0.04 1.41 1.81 2j44A1 GLN 147 H 0.29 0.07 0.04 -0.55 8.47 8.32 2j44A1 GLN 147 HA 0.21 -0.03 0.38 -0.75 4.36 4.17 2j44A1 GLN 147 HB2 0.11 -0.04 0.10 -0.04 2.15 2.28 2j44A1 GLN 147 HB3 0.11 0.11 0.36 -0.04 2.02 2.56 2j44A1 GLN 147 HG2 0.11 -0.04 0.05 -0.04 2.40 2.49 2j44A1 GLN 147 HG3 0.08 -0.04 0.04 -0.04 2.39 2.43 2j44A1 GLN 147 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 2j44A1 GLN 147 HE22 0.06 -0.06 0.00 -0.04 7.69 7.65 2j44A1 TRP 148 H 0.35 0.03 0.04 -0.55 7.97 7.84 2j44A1 TRP 148 HA -0.33 -0.08 0.40 -0.75 4.62 3.85 2j44A1 TRP 148 HB2 -0.38 -0.02 0.09 -0.04 3.23 2.89 2j44A1 TRP 148 HB3 -0.15 0.02 0.04 -0.04 3.23 3.10 2j44A1 TRP 148 HD1 -0.13 0.02 -0.15 -0.04 7.22 6.92 2j44A1 TRP 148 HE1 -0.13 -0.01 -0.04 -0.04 10.20 9.98 2j44A1 TRP 148 HE3 -2.10 -0.04 -0.06 -0.04 7.59 5.34 2j44A1 TRP 148 HZ2 -0.14 -0.05 -0.06 -0.04 7.44 7.15 2j44A1 TRP 148 HZ3 -1.14 -0.01 -0.09 -0.04 7.13 5.85 2j44A1 TRP 148 HH2 -0.18 0.06 -0.10 -0.04 7.19 6.93 2j44A1 PRO 149 HA -1.21 -0.06 0.28 -0.51 4.44 2.94 2j44A1 PRO 149 HB2 -1.00 0.00 0.13 -0.04 2.28 1.37 2j44A1 PRO 149 HB3 -2.32 -0.02 0.02 -0.04 2.02 -0.34 2j44A1 PRO 149 HG2 -0.34 0.04 0.05 -0.04 2.03 1.74 2j44A1 PRO 149 HG3 -0.44 0.04 0.02 -0.04 2.03 1.61 2j44A1 PRO 149 HD2 -0.18 0.11 0.08 -0.04 3.68 3.65 2j44A1 PRO 149 HD3 -0.19 0.15 0.33 -0.04 3.65 3.90 2j44A1 ASP 150 H 0.20 0.37 -0.15 -0.55 8.40 8.27 2j44A1 ASP 150 HA 0.10 0.06 0.69 -0.75 4.63 4.72 2j44A1 ASP 150 HB2 0.04 0.08 -0.03 -0.04 2.71 2.76 2j44A1 ASP 150 HB3 -0.01 0.02 -0.12 -0.04 2.70 2.55 2j44A1 GLY 151 H -0.02 -0.00 -0.09 -0.55 8.43 7.77 2j44A1 GLY 151 HA2 0.23 0.12 0.05 -0.51 4.01 3.90 2j44A1 GLY 151 HA3 0.15 0.12 0.14 -0.51 4.01 3.91 2j44A1 THR 152 H -0.04 0.52 0.26 -0.55 8.28 8.48 2j44A1 THR 152 HA -0.06 0.08 0.72 -0.75 4.39 4.38 2j44A1 THR 152 HB -0.01 -0.02 0.21 -0.04 4.32 4.46 2j44A1 THR 152 HG23 -0.09 0.05 -0.01 -0.04 1.22 1.12 2j44A1 ASP 153 H -0.06 0.12 0.18 -0.55 8.40 8.09 2j44A1 ASP 153 HA -0.01 0.13 0.38 -0.75 4.63 4.37 2j44A1 ASP 153 HB2 -0.04 -0.06 0.11 -0.04 2.71 2.67 2j44A1 ASP 153 HB3 -0.00 0.07 -0.09 -0.04 2.70 2.63 2j44A1 PHE 154 H 0.17 0.86 0.38 -0.55 8.34 9.20 2j44A1 PHE 154 HA -0.07 0.07 0.69 -0.75 4.62 4.56 2j44A1 PHE 154 HB2 0.09 0.06 0.18 -0.04 3.15 3.44 2j44A1 PHE 154 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 2j44A1 PHE 154 HD2 0.04 -0.05 -0.37 -0.04 7.28 6.87 2j44A1 PHE 154 HE2 -0.08 0.10 -0.26 -0.04 7.38 7.10 2j44A1 PHE 154 HZ -0.19 0.00 -0.24 -0.04 7.32 6.86 2j44A1 THR 155 H -0.09 0.12 0.18 -0.55 8.28 7.94 2j44A1 THR 155 HA -0.04 0.19 0.87 -0.75 4.39 4.65 2j44A1 THR 155 HB -0.09 0.01 0.07 -0.04 4.32 4.28 2j44A1 THR 155 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 2j44A1 ALA 156 H -0.25 0.07 0.24 -0.55 8.40 7.92 2j44A1 ALA 156 HA -0.21 0.07 0.59 -0.75 4.34 4.04 2j44A1 ALA 156 HB3 -0.73 0.06 0.11 -0.04 1.41 0.81 2j44A1 THR 157 H -0.10 0.17 0.20 -0.55 8.28 8.01 2j44A1 THR 157 HA -0.07 0.14 0.84 -0.75 4.39 4.55 2j44A1 THR 157 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 2j44A1 THR 157 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 2j44A1 GLY 158 H 0.12 0.54 0.14 -0.55 8.43 8.68 2j44A1 GLY 158 HA2 0.02 0.19 0.81 -0.51 4.01 4.52 2j44A1 GLY 158 HA3 -0.04 -0.04 0.28 -0.51 4.01 3.69 2j44A1 LYS 159 H -0.42 0.12 0.09 -0.55 8.42 7.66 2j44A1 LYS 159 HA -0.23 0.14 0.49 -0.75 4.32 3.97 2j44A1 LYS 159 HB2 -1.59 -0.02 0.05 -0.04 1.87 0.27 2j44A1 LYS 159 HB3 -0.62 0.04 0.04 -0.04 1.79 1.22 2j44A1 LYS 159 HG2 -0.19 0.04 0.01 -0.04 1.46 1.28 2j44A1 LYS 159 HG3 -0.30 -0.05 0.04 -0.04 1.46 1.10 2j44A1 LYS 159 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.53 2j44A1 LYS 159 HD3 -0.37 -0.03 -0.00 -0.04 1.68 1.24 2j44A1 LYS 159 HE2 0.27 -0.01 -0.04 -0.04 2.99 3.16 2j44A1 LYS 159 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.89 2j44A1 TYR 160 H -0.22 0.06 -0.29 -0.55 8.29 7.29 2j44A1 TYR 160 HA 0.00 0.24 0.78 -0.75 4.56 4.82 2j44A1 TYR 160 HB2 0.14 0.01 0.02 -0.04 3.06 3.19 2j44A1 TYR 160 HB3 0.04 0.04 0.05 -0.04 2.98 3.07 2j44A1 TYR 160 HD2 -0.04 0.10 -0.16 -0.04 7.15 7.01 2j44A1 TYR 160 HE2 -0.13 0.03 -0.05 -0.04 6.85 6.66 2j44A1 GLY 161 H 0.14 0.21 -0.24 -0.55 8.43 7.99 2j44A1 GLY 161 HA2 0.22 0.01 0.32 -0.51 4.01 4.05 2j44A1 GLY 161 HA3 0.25 0.19 0.72 -0.51 4.01 4.66 2j44A1 ARG 162 H -0.31 0.37 0.31 -0.55 8.46 8.28 2j44A1 ARG 162 HA -0.11 0.13 0.78 -0.75 4.34 4.38 2j44A1 ARG 162 HB2 -0.33 -0.03 0.10 -0.04 1.90 1.60 2j44A1 ARG 162 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.70 2j44A1 ARG 162 HG2 -0.84 -0.10 -0.06 -0.04 1.67 0.63 2j44A1 ARG 162 HG3 -1.54 -0.09 0.02 -0.04 1.67 0.02 2j44A1 ARG 162 HD2 -0.18 0.10 -0.47 -0.04 3.22 2.64 2j44A1 ARG 162 HD3 -0.25 0.11 -0.54 -0.04 3.22 2.50 2j44A1 TYR 163 H -0.15 0.48 0.23 -0.55 8.29 8.30 2j44A1 TYR 163 HA 0.22 0.30 0.67 -0.75 4.56 4.99 2j44A1 TYR 163 HB2 -0.05 0.01 -0.18 -0.04 3.06 2.80 2j44A1 TYR 163 HB3 -0.01 0.04 -0.33 -0.04 2.98 2.64 2j44A1 TYR 163 HD2 -0.07 -0.02 -0.42 -0.04 7.15 6.61 2j44A1 TYR 163 HE2 -0.07 0.08 -0.42 -0.04 6.85 6.40 2j44A1 ILE 164 H 0.13 0.60 0.26 -0.55 8.25 8.69 2j44A1 ILE 164 HA -0.13 0.11 0.79 -0.75 4.18 4.19 2j44A1 ILE 164 HB -0.28 -0.03 0.07 -0.04 1.89 1.61 2j44A1 ILE 164 HG12 -0.34 0.11 0.01 -0.04 1.49 1.23 2j44A1 ILE 164 HG13 -0.44 -0.11 -0.48 -0.04 1.21 0.14 2j44A1 ILE 164 HG23 -0.20 -0.00 -0.16 -0.04 0.93 0.53 2j44A1 ILE 164 HD13 -1.01 -0.01 -0.22 -0.04 0.88 -0.39 2j44A1 ASP 165 H -0.03 0.16 0.10 -0.55 8.40 8.08 2j44A1 ASP 165 HA -0.11 0.17 0.90 -0.75 4.63 4.83 2j44A1 ASP 165 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 2j44A1 ASP 165 HB3 -0.07 0.06 -0.10 -0.04 2.70 2.55 2j44A1 ILE 166 H -0.24 0.65 0.21 -0.55 8.25 8.32 2j44A1 ILE 166 HA -0.23 0.19 0.87 -0.75 4.18 4.25 2j44A1 ILE 166 HB -0.50 0.07 0.12 -0.04 1.89 1.53 2j44A1 ILE 166 HG12 -0.91 0.01 -0.12 -0.04 1.49 0.44 2j44A1 ILE 166 HG13 -0.46 -0.06 -0.40 -0.04 1.21 0.25 2j44A1 ILE 166 HG23 -0.47 -0.01 -0.26 -0.04 0.93 0.16 2j44A1 ILE 166 HD13 -0.81 -0.01 -0.14 -0.04 0.88 -0.12 2j44A1 PRO 167 HA -0.08 0.21 0.62 -0.51 4.44 4.68 2j44A1 PRO 167 HB2 -0.04 -0.13 0.10 -0.04 2.28 2.18 2j44A1 PRO 167 HB3 -0.04 0.05 0.08 -0.04 2.02 2.08 2j44A1 PRO 167 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 2j44A1 PRO 167 HG3 -0.05 0.07 0.06 -0.04 2.03 2.08 2j44A1 PRO 167 HD2 -0.07 0.05 0.24 -0.04 3.68 3.86 2j44A1 PRO 167 HD3 -0.09 0.34 0.23 -0.04 3.65 4.08 2j44A1 LEU 168 H -0.08 0.37 0.11 -0.55 8.37 8.22 2j44A1 LEU 168 HA -0.11 0.14 0.47 -0.75 4.35 4.09 2j44A1 LEU 168 HB2 -0.07 -0.11 -0.04 -0.04 1.64 1.38 2j44A1 LEU 168 HB3 -0.05 0.17 0.05 -0.04 1.64 1.77 2j44A1 LEU 168 HG -0.08 0.02 -0.08 -0.04 1.64 1.46 2j44A1 LEU 168 HD13 -0.25 0.03 -0.19 -0.04 0.93 0.48 2j44A1 LEU 168 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.54 2j44A1 ASN 169 H -0.03 0.03 0.06 -0.55 8.53 8.04 2j44A1 ASN 169 HA -0.01 -0.03 0.35 -0.75 4.76 4.31 2j44A1 ASN 169 HB2 0.00 -0.08 0.09 -0.04 2.88 2.85 2j44A1 ASN 169 HB3 -0.00 -0.03 -0.08 -0.04 2.79 2.64 2j44A1 ASN 169 HD21 0.03 -0.16 -0.29 -0.04 7.03 6.57 2j44A1 ASN 169 HD22 0.02 0.01 -0.26 -0.04 7.74 7.47 2j44A1 GLU 170 H 0.00 0.07 0.08 -0.55 8.60 8.21 2j44A1 GLU 170 HA 0.01 0.03 0.27 -0.75 4.29 3.83 2j44A1 GLU 170 HB2 0.01 0.01 -0.52 -0.04 2.09 1.55 2j44A1 GLU 170 HB3 0.02 0.07 -0.22 -0.04 1.99 1.81 2j44A1 GLU 170 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 2j44A1 GLU 170 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2j44A1 ALA 171 H 0.01 0.12 0.01 -0.55 8.40 8.00 2j44A1 ALA 171 HA 0.01 0.16 0.65 -0.75 4.34 4.40 2j44A1 ALA 171 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 2j44A1 ALA 172 H 0.00 0.29 -0.27 -0.55 8.40 7.88 2j44A1 ALA 172 HA 0.02 -0.06 0.28 -0.75 4.34 3.83 2j44A1 ALA 172 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.42 2j44A1 ARG 173 H 0.05 0.05 0.18 -0.55 8.46 8.18 2j44A1 ARG 173 HA 0.03 0.10 0.74 -0.75 4.34 4.46 2j44A1 ARG 173 HB2 0.03 0.07 0.09 -0.04 1.90 2.06 2j44A1 ARG 173 HB3 0.05 -0.01 0.16 -0.04 1.80 1.96 2j44A1 ARG 173 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.61 2j44A1 ARG 173 HG3 0.01 -0.08 -0.09 -0.04 1.67 1.48 2j44A1 ARG 173 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2j44A1 ARG 173 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 2j44A1 GLU 174 H 0.10 0.17 0.19 -0.55 8.60 8.50 2j44A1 GLU 174 HA 0.14 0.36 1.09 -0.75 4.29 5.12 2j44A1 GLU 174 HB2 0.01 -0.08 -0.04 -0.04 2.09 1.94 2j44A1 GLU 174 HB3 0.06 -0.13 -0.06 -0.04 1.99 1.81 2j44A1 GLU 174 HG2 0.10 0.09 -0.48 -0.04 2.34 2.00 2j44A1 GLU 174 HG3 0.04 -0.03 -0.20 -0.04 2.34 2.11 2j44A1 PHE 175 H 0.38 0.55 0.40 -0.55 8.34 9.12 2j44A1 PHE 175 HA -0.01 0.12 0.81 -0.75 4.62 4.79 2j44A1 PHE 175 HB2 -0.05 0.25 0.31 -0.04 3.15 3.62 2j44A1 PHE 175 HB3 0.02 -0.03 -0.13 -0.04 3.06 2.88 2j44A1 PHE 175 HD2 0.07 0.04 -0.03 -0.04 7.28 7.32 2j44A1 PHE 175 HE2 -0.20 -0.04 -0.18 -0.04 7.38 6.92 2j44A1 PHE 175 HZ -0.48 -0.03 -0.21 -0.04 7.32 6.56 2j44A1 GLY 176 H -0.58 0.47 0.29 -0.55 8.43 8.07 2j44A1 GLY 176 HA2 -0.68 0.16 0.95 -0.51 4.01 3.94 2j44A1 GLY 176 HA3 -0.96 -0.01 0.38 -0.51 4.01 2.91 2j44A1 PHE 177 H -0.93 0.51 0.28 -0.55 8.34 7.65 2j44A1 PHE 177 HA -0.53 0.19 0.83 -0.75 4.62 4.35 2j44A1 PHE 177 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.12 2j44A1 PHE 177 HB3 -0.25 0.05 -0.22 -0.04 3.06 2.60 2j44A1 PHE 177 HD2 -0.77 0.00 -0.45 -0.04 7.28 6.02 2j44A1 PHE 177 HE2 -0.78 0.02 -0.19 -0.04 7.38 6.39 2j44A1 PHE 177 HZ -0.39 0.02 -0.15 -0.04 7.32 6.75 2j44A1 LEU 178 H 0.55 0.67 0.37 -0.55 8.37 9.42 2j44A1 LEU 178 HA 0.44 0.14 0.78 -0.75 4.35 4.96 2j44A1 LEU 178 HB2 0.57 -0.13 0.08 -0.04 1.64 2.12 2j44A1 LEU 178 HB3 0.38 0.22 0.02 -0.04 1.64 2.21 2j44A1 LEU 178 HG 0.67 -0.08 -0.31 -0.04 1.64 1.88 2j44A1 LEU 178 HD13 0.35 -0.03 -0.07 -0.04 0.93 1.13 2j44A1 LEU 178 HD23 0.23 0.03 -0.14 -0.04 0.89 0.96 2j44A1 LEU 179 H 0.36 0.18 0.15 -0.55 8.37 8.51 2j44A1 LEU 179 HA 0.16 0.10 0.77 -0.75 4.35 4.62 2j44A1 LEU 179 HB2 0.11 0.01 0.14 -0.04 1.64 1.86 2j44A1 LEU 179 HB3 -0.15 0.00 -0.02 -0.04 1.64 1.42 2j44A1 LEU 179 HG -0.08 -0.06 -0.08 -0.04 1.64 1.38 2j44A1 LEU 179 HD13 -0.20 0.02 -0.09 -0.04 0.93 0.62 2j44A1 LEU 179 HD23 -0.71 -0.00 -0.13 -0.04 0.89 0.00 2j44A1 LEU 180 H 0.17 0.68 0.36 -0.55 8.37 9.03 2j44A1 LEU 180 HA 0.07 0.36 0.90 -0.75 4.35 4.94 2j44A1 LEU 180 HB2 0.05 -0.09 -0.02 -0.04 1.64 1.54 2j44A1 LEU 180 HB3 -0.10 0.01 -0.12 -0.04 1.64 1.39 2j44A1 LEU 180 HG 0.20 0.02 -0.29 -0.04 1.64 1.53 2j44A1 LEU 180 HD13 -0.22 -0.02 -0.23 -0.04 0.93 0.41 2j44A1 LEU 180 HD23 0.04 0.03 -0.34 -0.04 0.89 0.58 2j44A1 ASP 181 H 0.03 0.87 0.25 -0.55 8.40 9.00 2j44A1 ASP 181 HA 0.06 0.14 0.83 -0.75 4.63 4.91 2j44A1 ASP 181 HB2 0.07 0.03 -0.00 -0.04 2.71 2.76 2j44A1 ASP 181 HB3 0.03 0.02 0.16 -0.04 2.70 2.88 2j44A1 GLU 182 H 0.01 0.70 0.17 -0.55 8.60 8.93 2j44A1 GLU 182 HA -0.09 0.10 0.41 -0.75 4.29 3.96 2j44A1 GLU 182 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2j44A1 GLU 182 HB3 -0.05 0.00 0.10 -0.04 1.99 2.01 2j44A1 GLU 182 HG2 -0.13 0.15 0.01 -0.04 2.34 2.33 2j44A1 GLU 182 HG3 -0.04 -0.07 -0.07 -0.04 2.34 2.12 2j44A1 SER 183 H 0.00 0.01 -0.48 -0.55 8.46 7.44 2j44A1 SER 183 HA -0.01 0.15 0.54 -0.75 4.49 4.43 2j44A1 SER 183 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2j44A1 SER 183 HB3 0.01 -0.11 0.07 -0.04 3.93 3.85 2j44A1 LYS 184 H -0.02 0.26 -0.55 -0.55 8.42 7.54 2j44A1 LYS 184 HA -0.00 0.19 0.74 -0.75 4.32 4.49 2j44A1 LYS 184 HB2 -0.00 0.16 -0.28 -0.04 1.87 1.71 2j44A1 LYS 184 HB3 0.01 -0.21 -0.02 -0.04 1.79 1.53 2j44A1 LYS 184 HG2 0.01 -0.14 -0.33 -0.04 1.46 0.95 2j44A1 LYS 184 HG3 0.02 0.04 -0.06 -0.04 1.46 1.41 2j44A1 LYS 184 HD2 0.01 -0.09 0.01 -0.04 1.69 1.58 2j44A1 LYS 184 HD3 0.00 0.07 -0.14 -0.04 1.68 1.58 2j44A1 LYS 184 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2j44A1 LYS 184 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2j44A1 GLY 185 H 0.00 0.08 0.13 -0.55 8.43 8.10 2j44A1 GLY 185 HA2 0.01 0.18 0.70 -0.51 4.01 4.38 2j44A1 GLY 185 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2j44A1 ASP 186 H 0.02 0.05 0.04 -0.55 8.40 7.97 2j44A1 ASP 186 HA 0.05 0.20 0.52 -0.75 4.63 4.65 2j44A1 ASP 186 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 2j44A1 ASP 186 HB3 0.04 -0.01 0.09 -0.04 2.70 2.78 2j44A1 VAL 187 H 0.05 0.24 -0.07 -0.55 8.24 7.90 2j44A1 VAL 187 HA -0.03 0.27 0.13 -0.75 4.13 3.75 2j44A1 VAL 187 HB -0.23 0.01 -0.10 -0.04 2.12 1.76 2j44A1 VAL 187 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.52 2j44A1 VAL 187 HG23 -0.18 0.03 -0.05 -0.04 0.95 0.71 2j44A1 LYS 188 H 0.10 0.05 -0.42 -0.55 8.42 7.59 2j44A1 LYS 188 HA 0.15 0.11 -0.09 -0.75 4.32 3.73 2j44A1 LYS 188 HB2 0.13 -0.11 -0.08 -0.04 1.87 1.77 2j44A1 LYS 188 HB3 0.12 0.02 -0.50 -0.04 1.79 1.39 2j44A1 LYS 188 HG2 0.17 0.22 0.01 -0.04 1.46 1.82 2j44A1 LYS 188 HG3 0.32 -0.02 -0.04 -0.04 1.46 1.67 2j44A1 LYS 188 HD2 0.49 -0.05 -0.04 -0.04 1.69 2.04 2j44A1 LYS 188 HD3 0.19 -0.08 -0.04 -0.04 1.68 1.71 2j44A1 LYS 188 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 2j44A1 LYS 188 HE3 0.06 0.33 0.10 -0.04 2.99 3.44 2j44A1 ILE 189 H 0.08 0.10 -0.28 -0.55 8.25 7.60 2j44A1 ILE 189 HA 0.08 -0.05 0.32 -0.75 4.18 3.78 2j44A1 ILE 189 HB 0.14 0.23 0.13 -0.04 1.89 2.36 2j44A1 ILE 189 HG12 0.10 -0.06 -0.06 -0.04 1.49 1.42 2j44A1 ILE 189 HG13 0.10 -0.00 -0.24 -0.04 1.21 1.02 2j44A1 ILE 189 HG23 0.15 0.00 -0.10 -0.04 0.93 0.94 2j44A1 ILE 189 HD13 0.16 -0.01 -0.29 -0.04 0.88 0.69 2j44A1 ARG 190 H 0.16 0.75 0.28 -0.55 8.46 9.10 2j44A1 ARG 190 HA 0.05 0.05 0.71 -0.75 4.34 4.39 2j44A1 ARG 190 HB2 0.14 0.02 0.13 -0.04 1.90 2.15 2j44A1 ARG 190 HB3 -0.12 0.00 -0.02 -0.04 1.80 1.63 2j44A1 ARG 190 HG2 0.03 -0.03 0.11 -0.04 1.67 1.74 2j44A1 ARG 190 HG3 0.14 -0.01 -0.13 -0.04 1.67 1.63 2j44A1 ARG 190 HD2 0.05 0.08 -0.33 -0.04 3.22 2.98 2j44A1 ARG 190 HD3 -0.34 0.05 -0.06 -0.04 3.22 2.82 2j44A1 LYS 191 H 0.01 0.11 0.04 -0.55 8.42 8.03 2j44A1 LYS 191 HA 0.05 0.03 0.22 -0.75 4.32 3.87 2j44A1 LYS 191 HB2 -0.01 0.00 0.03 -0.04 1.87 1.86 2j44A1 LYS 191 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2j44A1 LYS 191 HG2 0.01 0.00 0.06 -0.04 1.46 1.50 2j44A1 LYS 191 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2j44A1 LYS 191 HD2 0.05 -0.05 -0.24 -0.04 1.69 1.41 2j44A1 LYS 191 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 2j44A1 LYS 191 HE2 0.04 0.03 -0.03 -0.04 2.99 2.98 2j44A1 LYS 191 HE3 0.05 -0.06 -0.07 -0.04 2.99 2.86 2j44A1 GLU 192 H -0.05 0.01 -0.12 -0.55 8.60 7.89 2j44A1 GLU 192 HA -0.02 0.06 0.56 -0.75 4.29 4.13 2j44A1 GLU 192 HB2 -0.07 0.12 -0.02 -0.04 2.09 2.08 2j44A1 GLU 192 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 2j44A1 GLU 192 HG2 -0.16 0.01 0.02 -0.04 2.34 2.17 2j44A1 GLU 192 HG3 -0.12 0.05 -0.02 -0.04 2.34 2.21 2j44A1 ASN 193 H 0.03 0.04 0.15 -0.55 8.53 8.21 2j44A1 ASN 193 HA 0.24 0.09 0.48 -0.75 4.76 4.81 2j44A1 ASN 193 HB2 0.14 -0.08 0.08 -0.04 2.88 2.98 2j44A1 ASN 193 HB3 0.47 0.14 -0.04 -0.04 2.79 3.31 2j44A1 ASN 193 HD21 -0.19 -0.02 -0.01 -0.04 7.03 6.76 2j44A1 ASN 193 HD22 0.11 -0.01 -0.01 -0.04 7.74 7.79 2j44A1 TYR 194 H 0.00 0.49 0.42 -0.55 8.29 8.65 2j44A1 TYR 194 HA -0.25 0.10 0.77 -0.75 4.56 4.43 2j44A1 TYR 194 HB2 -1.74 0.06 0.18 -0.04 3.06 1.51 2j44A1 TYR 194 HB3 -1.13 -0.04 -0.00 -0.04 2.98 1.76 2j44A1 TYR 194 HD2 -0.17 0.03 0.06 -0.04 7.15 7.03 2j44A1 TYR 194 HE2 0.06 0.03 -0.07 -0.04 6.85 6.83 2j44A1 LYS 195 H -0.08 0.25 0.16 -0.55 8.42 8.19 2j44A1 LYS 195 HA -0.19 0.18 0.78 -0.75 4.32 4.34 2j44A1 LYS 195 HB2 0.00 -0.04 -0.06 -0.04 1.87 1.73 2j44A1 LYS 195 HB3 0.02 0.01 0.00 -0.04 1.79 1.78 2j44A1 LYS 195 HG2 -0.00 0.03 -0.70 -0.04 1.46 0.74 2j44A1 LYS 195 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2j44A1 LYS 195 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.58 2j44A1 LYS 195 HD3 0.09 -0.01 -0.10 -0.04 1.68 1.62 2j44A1 LYS 195 HE2 0.05 0.18 -0.15 -0.04 2.99 3.04 2j44A1 LYS 195 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.89 2j44A1 PHE 196 H -0.05 0.93 0.35 -0.55 8.34 9.02 2j44A1 PHE 196 HA 0.02 0.10 1.00 -0.75 4.62 4.99 2j44A1 PHE 196 HB2 0.06 -0.02 -0.11 -0.04 3.15 3.04 2j44A1 PHE 196 HB3 0.01 0.04 0.07 -0.04 3.06 3.14 2j44A1 PHE 196 HD2 0.21 0.00 -0.11 -0.04 7.28 7.34 2j44A1 PHE 196 HE2 0.07 0.01 -0.33 -0.04 7.38 7.10 2j44A1 PHE 196 HZ 0.06 0.05 -0.20 -0.04 7.32 7.19 2j44A1 THR 197 H -0.54 0.11 0.09 -0.55 8.28 7.39 2j44A1 THR 197 HA -0.13 0.15 0.83 -0.75 4.39 4.49 2j44A1 THR 197 HB -0.25 -0.13 0.28 -0.04 4.32 4.19 2j44A1 THR 197 HG23 -0.06 0.02 0.02 -0.04 1.22 1.16 2j44A1 ASP 198 H -0.26 0.10 0.16 -0.55 8.40 7.85 2j44A1 ASP 198 HA -0.02 -0.02 0.40 -0.75 4.63 4.23 2j44A1 ASP 198 HB2 -0.20 -0.02 0.04 -0.04 2.71 2.49 2j44A1 ASP 198 HB3 0.61 0.04 0.16 -0.04 2.70 3.47 2j44A1 LEU 199 H 0.04 0.77 0.18 -0.55 8.37 8.81 2j44A1 LEU 199 HA 0.37 -0.03 0.40 -0.75 4.35 4.34 2j44A1 LEU 199 HB2 0.11 0.09 -0.44 -0.04 1.64 1.36 2j44A1 LEU 199 HB3 0.07 -0.06 -0.14 -0.04 1.64 1.47 2j44A1 LEU 199 HG 0.49 0.25 -0.06 -0.04 1.64 2.28 2j44A1 LEU 199 HD13 0.12 -0.05 -0.36 -0.04 0.93 0.60 2j44A1 LEU 199 HD23 0.11 -0.04 -0.13 -0.04 0.89 0.80 2j44A1 LYS 200 H 0.07 -0.05 -0.44 -0.55 8.42 7.45 2j44A1 LYS 200 HA 0.04 0.18 0.77 -0.75 4.32 4.56 2j44A1 LYS 200 HB2 0.02 -0.01 -0.09 -0.04 1.87 1.76 2j44A1 LYS 200 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2j44A1 LYS 200 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.42 2j44A1 LYS 200 HG3 0.03 0.24 0.01 -0.04 1.46 1.69 2j44A1 LYS 200 HD2 0.03 -0.16 0.00 -0.04 1.69 1.52 2j44A1 LYS 200 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2j44A1 LYS 200 HE2 0.02 0.19 0.11 -0.04 2.99 3.28 2j44A1 LYS 200 HE3 -0.01 -0.22 -0.02 -0.04 2.99 2.69 2j44A1 ASN 201 H 0.05 0.14 -0.11 -0.55 8.53 8.07 2j44A1 ASN 201 HA -0.04 0.13 0.37 -0.75 4.76 4.46 2j44A1 ASN 201 HB2 -0.16 0.01 0.14 -0.04 2.88 2.83 2j44A1 ASN 201 HB3 -0.32 0.03 0.21 -0.04 2.79 2.67 2j44A1 ASN 201 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 2j44A1 ASN 201 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 2j44A1 HIS 202 H 0.12 0.10 -0.61 -0.55 8.41 7.48 2j44A1 HIS 202 HA 0.32 0.18 1.01 -0.75 4.63 5.38 2j44A1 HIS 202 HB2 0.23 -0.01 0.02 -0.04 3.26 3.46 2j44A1 HIS 202 HB3 0.12 0.14 0.08 -0.04 3.20 3.50 2j44A1 HIS 202 HD2 0.35 -0.01 0.14 -0.04 6.97 7.41 2j44A1 HIS 202 HE1 0.19 -0.09 0.02 -0.04 7.75 7.83 2j44A1 SER 203 H 0.13 0.15 0.03 -0.55 8.46 8.23 2j44A1 SER 203 HA -0.04 0.17 0.48 -0.75 4.49 4.35 2j44A1 SER 203 HB2 -0.04 0.09 0.15 -0.04 3.95 4.10 2j44A1 SER 203 HB3 0.02 0.44 0.44 -0.04 3.93 4.78 2j44A1 GLN 204 H -0.16 0.24 -0.24 -0.55 8.47 7.76 2j44A1 GLN 204 HA -0.45 0.27 0.81 -0.75 4.36 4.24 2j44A1 GLN 204 HB2 -1.18 -0.03 -0.08 -0.04 2.15 0.82 2j44A1 GLN 204 HB3 -1.05 0.04 -0.05 -0.04 2.02 0.91 2j44A1 GLN 204 HG2 -0.28 0.03 -0.15 -0.04 2.40 1.96 2j44A1 GLN 204 HG3 -0.14 0.03 -0.19 -0.04 2.39 2.04 2j44A1 GLN 204 HE21 -0.12 -0.19 -0.05 -0.04 6.97 6.57 2j44A1 GLN 204 HE22 -0.09 0.87 0.04 -0.04 7.69 8.46 2j44A1 ILE 205 H -0.61 0.63 0.28 -0.55 8.25 8.00 2j44A1 ILE 205 HA -0.49 0.22 0.55 -0.75 4.18 3.70 2j44A1 ILE 205 HB -0.40 0.02 0.01 -0.04 1.89 1.48 2j44A1 ILE 205 HG12 -0.37 -0.00 -0.16 -0.04 1.49 0.91 2j44A1 ILE 205 HG13 -0.40 -0.08 -0.05 -0.04 1.21 0.65 2j44A1 ILE 205 HG23 -0.89 -0.02 -0.21 -0.04 0.93 -0.23 2j44A1 ILE 205 HD13 -0.36 -0.01 -0.19 -0.04 0.88 0.29 2j44A1 PHE 206 H 0.01 0.72 0.20 -0.55 8.34 8.72 2j44A1 PHE 206 HA -0.02 0.19 0.94 -0.75 4.62 4.98 2j44A1 PHE 206 HB2 -0.13 -0.06 -0.11 -0.04 3.15 2.81 2j44A1 PHE 206 HB3 -0.18 0.04 -0.10 -0.04 3.06 2.78 2j44A1 PHE 206 HD2 -0.30 0.09 -0.36 -0.04 7.28 6.66 2j44A1 PHE 206 HE2 -0.75 0.09 -0.32 -0.04 7.38 6.36 2j44A1 PHE 206 HZ -0.90 -0.01 -0.23 -0.04 7.32 6.14 2j44A1 LEU 207 H 0.25 0.67 0.32 -0.55 8.37 9.06 2j44A1 LEU 207 HA 0.34 0.18 0.96 -0.75 4.35 5.07 2j44A1 LEU 207 HB2 0.14 0.02 0.06 -0.04 1.64 1.81 2j44A1 LEU 207 HB3 0.10 0.03 0.04 -0.04 1.64 1.77 2j44A1 LEU 207 HG -0.06 -0.10 -0.45 -0.04 1.64 0.99 2j44A1 LEU 207 HD13 -0.37 -0.01 -0.20 -0.04 0.93 0.31 2j44A1 LEU 207 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 2j44A1 LYS 208 H 0.28 0.31 0.19 -0.55 8.42 8.65 2j44A1 LYS 208 HA 0.12 0.22 0.82 -0.75 4.32 4.73 2j44A1 LYS 208 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.88 2j44A1 LYS 208 HB3 -0.26 0.09 -0.16 -0.04 1.79 1.42 2j44A1 LYS 208 HG2 -0.09 -0.00 -0.08 -0.04 1.46 1.25 2j44A1 LYS 208 HG3 0.00 -0.11 -0.07 -0.04 1.46 1.24 2j44A1 LYS 208 HD2 -0.25 -0.04 -0.08 -0.04 1.69 1.29 2j44A1 LYS 208 HD3 -1.24 0.06 -0.11 -0.04 1.68 0.34 2j44A1 LYS 208 HE2 -0.34 0.06 -0.05 -0.04 2.99 2.62 2j44A1 LYS 208 HE3 -0.36 -0.00 -0.05 -0.04 2.99 2.54 2j44A1 ASP 209 H -0.14 0.52 0.33 -0.55 8.40 8.56 2j44A1 ASP 209 HA -0.01 0.01 0.41 -0.75 4.63 4.28 2j44A1 ASP 209 HB2 0.04 0.06 -0.14 -0.04 2.71 2.63 2j44A1 ASP 209 HB3 0.02 -0.01 0.19 -0.04 2.70 2.85 2j44A1 ASP 210 H 0.10 0.07 0.17 -0.55 8.40 8.19 2j44A1 ASP 210 HA 0.19 0.24 0.78 -0.75 4.63 5.08 2j44A1 ASP 210 HB2 0.10 0.10 0.12 -0.04 2.71 2.98 2j44A1 ASP 210 HB3 0.09 -0.02 -0.03 -0.04 2.70 2.70 2j44A1 ASP 211 H 0.18 0.45 0.09 -0.55 8.40 8.56 2j44A1 ASP 211 HA 0.14 -0.06 0.53 -0.75 4.63 4.49 2j44A1 ASP 211 HB2 0.17 -0.00 0.16 -0.04 2.71 3.00 2j44A1 ASP 211 HB3 0.27 0.06 0.19 -0.04 2.70 3.17 2j44A1 GLU 212 H 0.11 0.08 0.24 -0.55 8.60 8.49 2j44A1 GLU 212 HA 0.01 0.13 0.44 -0.75 4.29 4.12 2j44A1 GLU 212 HB2 -0.04 0.01 0.10 -0.04 2.09 2.12 2j44A1 GLU 212 HB3 0.00 0.03 0.17 -0.04 1.99 2.14 2j44A1 GLU 212 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.34 2j44A1 GLU 212 HG3 0.02 0.00 0.00 -0.04 2.34 2.33 2j44A1 SER 213 H 0.11 -0.04 -0.29 -0.55 8.46 7.69 2j44A1 SER 213 HA 0.01 0.09 0.36 -0.75 4.49 4.20 2j44A1 SER 213 HB2 -0.41 -0.02 -0.01 -0.04 3.95 3.46 2j44A1 SER 213 HB3 -0.63 0.03 -0.17 -0.04 3.93 3.12 2j44A1 ILE 214 H 0.00 0.15 0.15 -0.55 8.25 8.00 2j44A1 ILE 214 HA 0.05 0.21 0.83 -0.75 4.18 4.52 2j44A1 ILE 214 HB 0.17 -0.06 0.19 -0.04 1.89 2.15 2j44A1 ILE 214 HG12 0.25 0.04 -0.08 -0.04 1.49 1.66 2j44A1 ILE 214 HG13 0.26 0.05 -0.08 -0.04 1.21 1.40 2j44A1 ILE 214 HG23 -0.09 -0.00 -0.15 -0.04 0.93 0.64 2j44A1 ILE 214 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.90 2j44A1 TYR 215 H 0.19 0.67 0.22 -0.55 8.29 8.82 2j44A1 TYR 215 HA 0.06 0.06 0.72 -0.75 4.56 4.65 2j44A1 TYR 215 HB2 0.13 0.17 0.11 -0.04 3.06 3.43 2j44A1 TYR 215 HB3 -0.04 -0.13 0.12 -0.04 2.98 2.88 2j44A1 TYR 215 HD2 0.08 0.13 -0.22 -0.04 7.15 7.09 2j44A1 TYR 215 HE2 -0.40 -0.03 -0.20 -0.04 6.85 6.18 2j44A1 THR 216 H 0.16 0.10 0.22 -0.55 8.28 8.21 2j44A1 THR 216 HA 0.02 0.22 0.69 -0.75 4.39 4.57 2j44A1 THR 216 HB 0.08 -0.08 0.14 -0.04 4.32 4.42 2j44A1 THR 216 HG23 0.10 0.02 0.04 -0.04 1.22 1.34 2j44A1 ASN 217 H -0.03 0.04 0.07 -0.55 8.53 8.07 2j44A1 ASN 217 HA -0.39 0.27 0.60 -0.75 4.76 4.49 2j44A1 ASN 217 HB2 -0.09 0.03 0.10 -0.04 2.88 2.88 2j44A1 ASN 217 HB3 0.03 0.12 0.00 -0.04 2.79 2.90 2j44A1 ASN 217 HD21 0.04 0.44 0.07 -0.04 7.03 7.54 2j44A1 ASN 217 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.69 2j44A1 PRO 218 HA -1.63 0.14 0.47 -0.51 4.44 2.90 2j44A1 PRO 218 HB2 -1.29 0.06 0.03 -0.04 2.28 1.03 2j44A1 PRO 218 HB3 -2.34 0.02 0.02 -0.04 2.02 -0.32 2j44A1 PRO 218 HG2 -1.27 0.02 0.00 -0.04 2.03 0.75 2j44A1 PRO 218 HG3 -0.90 0.12 0.05 -0.04 2.03 1.26 2j44A1 PRO 218 HD2 -0.47 0.09 0.12 -0.04 3.68 3.37 2j44A1 PRO 218 HD3 -1.28 0.14 -0.05 -0.04 3.65 2.42 2j44A1 TYR 219 H -0.57 0.02 -0.48 -0.55 8.29 6.71 2j44A1 TYR 219 HA -0.34 0.25 0.70 -0.75 4.56 4.42 2j44A1 TYR 219 HB2 -0.18 -0.03 -0.05 -0.04 3.06 2.76 2j44A1 TYR 219 HB3 -0.13 0.02 0.04 -0.04 2.98 2.87 2j44A1 TYR 219 HD2 -0.14 0.01 -0.05 -0.04 7.15 6.93 2j44A1 TYR 219 HE2 -0.04 0.13 -0.04 -0.04 6.85 6.86 2j44A1 TYR 220 H -0.82 0.26 -0.30 -0.55 8.29 6.89 2j44A1 TYR 220 HA -1.20 0.01 0.22 -0.75 4.56 2.83 2j44A1 TYR 220 HB2 -0.43 0.11 -0.09 -0.04 3.06 2.60 2j44A1 TYR 220 HB3 -1.15 -0.04 0.04 -0.04 2.98 1.78 2j44A1 TYR 220 HD2 -0.25 0.01 -0.26 -0.04 7.15 6.61 2j44A1 TYR 220 HE2 -0.12 0.01 -0.22 -0.04 6.85 6.49 2j44A1 VAL 221 H -0.14 0.02 -0.21 -0.55 8.24 7.36 2j44A1 VAL 221 HA -0.03 0.20 0.86 -0.75 4.13 4.40 2j44A1 VAL 221 HB 0.06 0.07 0.00 -0.04 2.12 2.21 2j44A1 VAL 221 HG13 0.01 0.07 -0.14 -0.04 0.97 0.87 2j44A1 VAL 221 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.74 2j44A1 HIS 222 H 0.16 0.16 0.10 -0.55 8.41 8.28 2j44A1 HIS 222 HA 0.22 0.01 0.45 -0.75 4.63 4.55 2j44A1 HIS 222 HB2 0.12 0.03 0.11 -0.04 3.26 3.48 2j44A1 HIS 222 HB3 0.10 0.03 0.03 -0.04 3.20 3.31 2j44A1 HIS 222 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 2j44A1 HIS 222 HE1 0.19 0.01 -0.01 -0.04 7.75 7.90 2j44A1 ASP 223 H 0.22 0.13 0.12 -0.55 8.40 8.32 2j44A1 ASP 223 HA 0.14 0.04 0.18 -0.75 4.63 4.23 2j44A1 ASP 223 HB2 0.12 0.47 0.44 -0.04 2.71 3.70 2j44A1 ASP 223 HB3 0.10 0.01 0.14 -0.04 2.70 2.91