============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 16 0.900 -11.072 44.688 14.023 -99.200 -91.000 PHE 17 1.000 -18.162 46.163 10.495 -99.200 -91.000 TRP 21 1.040 -1.611 40.603 6.253 -99.200 -91.000 TRP6 21 1.020 -1.016 38.318 6.157 -99.200 -91.000 HIS 22 0.900 -7.762 42.400 11.027 -99.200 -91.000 TYR 25 0.840 -4.087 35.796 21.271 -99.200 -91.000 TRP 45 1.040 -14.893 33.644 3.705 -99.200 -91.000 TRP6 45 1.020 -15.354 31.334 3.646 -99.200 -91.000 PHE 48 1.000 -5.817 27.143 3.085 -99.200 -91.000 PHE 58 1.000 2.833 30.381 -3.499 -99.200 -91.000 TYR 59 0.840 10.009 23.033 -8.069 -99.200 -91.000 TRP 62 1.040 7.726 18.179 5.274 -99.200 -91.000 TRP6 62 1.020 5.844 17.036 4.423 -99.200 -91.000 TYR 65 0.840 4.716 24.586 -0.129 -99.200 -91.000 PHE 69 1.000 5.985 29.002 0.104 -99.200 -91.000 PHE 76 1.000 -1.019 34.569 2.818 -99.200 -91.000 TRP 77 1.040 1.503 26.727 2.390 -99.200 -91.000 TRP6 77 1.020 -0.486 25.834 1.506 -99.200 -91.000 HIS 84 0.900 -3.087 19.736 12.784 -99.200 -91.000 PHE 101 1.000 -3.115 36.576 -15.739 -99.200 -91.000 TYR 105 0.840 -15.293 34.868 -7.351 -99.200 -91.000 PHE 107 1.000 -18.829 30.232 -5.573 -99.200 -91.000 TYR 110 0.840 -14.480 21.692 -2.288 -99.200 -91.000 PHE 113 1.000 -8.834 22.813 3.964 -99.200 -91.000 TYR 122 0.840 2.048 19.209 7.667 -99.200 -91.000 PHE 129 1.000 -18.127 21.524 -5.708 -99.200 -91.000 PHE 140 1.000 -7.842 12.608 -8.904 -99.200 -91.000 HIS 141 0.900 -5.427 16.432 -5.667 -99.200 -91.000 PHE 146 1.000 1.045 20.159 0.627 -99.200 -91.000 PHE 164 1.000 1.844 16.972 -13.904 -99.200 -91.000 TRP 168 1.040 -3.027 20.062 -4.803 -99.200 -91.000 TRP6 168 1.020 -3.429 22.216 -3.970 -99.200 -91.000 TRP 169 1.040 -3.253 18.276 0.957 -99.200 -91.000 TRP6 169 1.020 -4.032 20.482 0.677 -99.200 -91.000 TYR 170 0.840 1.156 17.532 -6.786 -99.200 -91.000 HIS 174 0.900 -2.831 18.859 -11.127 -99.200 -91.000 TYR 182 0.840 0.742 34.791 -11.273 -99.200 -91.000 HIS 187 0.900 -0.004 26.251 -18.117 -99.200 -91.000 PHE 190 1.000 -0.899 17.471 -18.934 -99.200 -91.000 TRP 196 1.040 -10.936 24.317 -9.537 -99.200 -91.000 TRP6 196 1.020 -10.486 23.795 -7.275 -99.200 -91.000 TYR 202 0.840 -5.268 18.396 -15.982 -99.200 -91.000 TYR 204 0.840 -6.286 31.214 -18.118 -99.200 -91.000 TYR 206 0.840 -8.318 29.705 -12.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j61A1 CYS 73 HA -0.34 -0.18 0.17 -0.75 4.58 3.47 2j61A1 CYS 73 HB2 -0.13 -0.11 0.06 -0.04 2.97 2.75 2j61A1 CYS 73 HB3 -0.62 0.10 0.04 -0.04 2.97 2.44 2j61A1 LEU 74 H -0.07 0.18 -0.02 -0.55 8.37 7.91 2j61A1 LEU 74 HA -0.03 0.02 0.35 -0.75 4.35 3.93 2j61A1 LEU 74 HB2 -0.05 0.35 0.59 -0.04 1.64 2.49 2j61A1 LEU 74 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.62 2j61A1 LEU 74 HG -0.05 -0.04 -0.23 -0.04 1.64 1.28 2j61A1 LEU 74 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2j61A1 LEU 74 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2j61A1 THR 75 H -0.07 0.32 -0.81 -0.55 8.28 7.17 2j61A1 THR 75 HA -0.02 0.15 0.74 -0.75 4.39 4.51 2j61A1 THR 75 HB -0.02 -0.01 -0.05 -0.04 4.32 4.21 2j61A1 THR 75 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.13 2j61A1 GLY 76 H -0.05 -0.07 -0.15 -0.55 8.43 7.61 2j61A1 GLY 76 HA2 0.07 0.12 0.26 -0.51 4.01 3.94 2j61A1 GLY 76 HA3 0.16 0.05 0.31 -0.51 4.01 4.01 2j61A1 PRO 77 HA 0.02 0.12 0.74 -0.51 4.44 4.81 2j61A1 PRO 77 HB2 -0.03 -0.05 -0.06 -0.04 2.28 2.09 2j61A1 PRO 77 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.02 2j61A1 PRO 77 HG2 -0.03 0.30 0.23 -0.04 2.03 2.50 2j61A1 PRO 77 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 2j61A1 PRO 77 HD2 0.32 0.08 0.21 -0.04 3.68 4.24 2j61A1 PRO 77 HD3 0.16 0.10 0.20 -0.04 3.65 4.08 2j61A1 ARG 78 H 0.00 0.09 0.20 -0.55 8.46 8.19 2j61A1 ARG 78 HA 0.05 0.30 1.03 -0.75 4.34 4.97 2j61A1 ARG 78 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 2j61A1 ARG 78 HB3 0.01 0.00 0.06 -0.04 1.80 1.82 2j61A1 ARG 78 HG2 0.03 0.02 -0.05 -0.04 1.67 1.62 2j61A1 ARG 78 HG3 0.09 0.12 -0.11 -0.04 1.67 1.72 2j61A1 ARG 78 HD2 0.03 -0.10 -0.21 -0.04 3.22 2.91 2j61A1 ARG 78 HD3 0.02 0.03 -0.14 -0.04 3.22 3.09 2j61A1 THR 79 H -0.03 0.13 0.16 -0.55 8.28 7.99 2j61A1 THR 79 HA -0.04 0.23 0.57 -0.75 4.39 4.39 2j61A1 THR 79 HB -0.07 -0.02 0.17 -0.04 4.32 4.35 2j61A1 THR 79 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.02 2j61A1 CYS 80 H -0.06 0.26 0.05 -0.55 8.50 8.20 2j61A1 CYS 80 HA -0.12 0.07 0.43 -0.75 4.58 4.21 2j61A1 CYS 80 HB2 -0.06 0.11 -0.24 -0.04 2.97 2.74 2j61A1 CYS 80 HB3 -0.08 -0.04 -0.33 -0.04 2.97 2.48 2j61A1 LYS 81 H -0.12 0.20 -0.09 -0.55 8.42 7.85 2j61A1 LYS 81 HA -0.14 0.06 0.44 -0.75 4.32 3.92 2j61A1 LYS 81 HB2 -0.20 0.14 0.21 -0.04 1.87 1.99 2j61A1 LYS 81 HB3 -0.12 -0.07 0.14 -0.04 1.79 1.70 2j61A1 LYS 81 HG2 -0.13 0.10 0.04 -0.04 1.46 1.43 2j61A1 LYS 81 HG3 -0.09 -0.02 -0.14 -0.04 1.46 1.17 2j61A1 LYS 81 HD2 -0.09 -0.07 0.03 -0.04 1.69 1.52 2j61A1 LYS 81 HD3 -0.13 -0.05 0.18 -0.04 1.68 1.63 2j61A1 LYS 81 HE2 -0.11 0.07 -0.03 -0.04 2.99 2.88 2j61A1 LYS 81 HE3 -0.14 0.06 0.01 -0.04 2.99 2.88 2j61A1 ASP 82 H -0.08 0.09 -0.34 -0.55 8.40 7.52 2j61A1 ASP 82 HA -0.06 0.08 0.34 -0.75 4.63 4.25 2j61A1 ASP 82 HB2 -0.05 0.16 0.25 -0.04 2.71 3.03 2j61A1 ASP 82 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 2j61A1 LEU 83 H -0.10 0.32 -0.13 -0.55 8.37 7.91 2j61A1 LEU 83 HA -0.02 0.09 0.55 -0.75 4.35 4.22 2j61A1 LEU 83 HB2 -0.24 0.04 0.11 -0.04 1.64 1.51 2j61A1 LEU 83 HB3 -0.38 -0.01 -0.04 -0.04 1.64 1.18 2j61A1 LEU 83 HG -0.12 -0.05 -0.08 -0.04 1.64 1.35 2j61A1 LEU 83 HD13 -0.20 -0.00 -0.24 -0.04 0.93 0.44 2j61A1 LEU 83 HD23 -0.30 0.03 -0.03 -0.04 0.89 0.54 2j61A1 LEU 84 H -0.13 0.73 -0.02 -0.55 8.37 8.41 2j61A1 LEU 84 HA -0.19 0.10 0.52 -0.75 4.35 4.02 2j61A1 LEU 84 HB2 -0.09 -0.13 0.06 -0.04 1.64 1.44 2j61A1 LEU 84 HB3 -0.10 0.15 0.18 -0.04 1.64 1.84 2j61A1 LEU 84 HG -0.03 0.02 -0.22 -0.04 1.64 1.38 2j61A1 LEU 84 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.86 2j61A1 LEU 84 HD23 -0.02 -0.05 -0.11 -0.04 0.89 0.67 2j61A1 ASP 85 H -0.09 0.60 -0.10 -0.55 8.40 8.26 2j61A1 ASP 85 HA -0.04 0.00 0.22 -0.75 4.63 4.05 2j61A1 ASP 85 HB2 -0.05 0.09 0.12 -0.04 2.71 2.82 2j61A1 ASP 85 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 2j61A1 ARG 86 H -0.10 0.19 -0.71 -0.55 8.46 7.29 2j61A1 ARG 86 HA -0.08 0.10 0.75 -0.75 4.34 4.35 2j61A1 ARG 86 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2j61A1 ARG 86 HB3 -0.04 -0.06 0.16 -0.04 1.80 1.81 2j61A1 ARG 86 HG2 -0.03 -0.04 -0.06 -0.04 1.67 1.49 2j61A1 ARG 86 HG3 -0.02 0.47 0.15 -0.04 1.67 2.23 2j61A1 ARG 86 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.08 2j61A1 ARG 86 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2j61A1 GLY 87 H -0.34 0.72 -0.30 -0.55 8.43 7.96 2j61A1 GLY 87 HA2 -1.52 -0.01 0.28 -0.51 4.01 2.24 2j61A1 GLY 87 HA3 -0.44 0.03 0.43 -0.51 4.01 3.53 2j61A1 HIS 88 H -0.39 0.60 -0.02 -0.55 8.41 8.06 2j61A1 HIS 88 HA -0.23 0.06 0.81 -0.75 4.63 4.52 2j61A1 HIS 88 HB2 -0.35 0.07 -0.14 -0.04 3.26 2.80 2j61A1 HIS 88 HB3 -0.34 -0.04 -0.01 -0.04 3.20 2.77 2j61A1 HIS 88 HD2 -0.19 0.04 -0.02 -0.04 6.97 6.76 2j61A1 HIS 88 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 2j61A1 PHE 89 H -0.12 0.25 -0.08 -0.55 8.34 7.84 2j61A1 PHE 89 HA -0.00 0.14 0.14 -0.75 4.62 4.14 2j61A1 PHE 89 HB2 -0.01 -0.00 0.01 -0.04 3.15 3.11 2j61A1 PHE 89 HB3 -0.01 -0.02 0.08 -0.04 3.06 3.07 2j61A1 PHE 89 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 2j61A1 PHE 89 HE2 -0.04 0.02 -0.00 -0.04 7.38 7.32 2j61A1 PHE 89 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 2j61A1 LEU 90 H 0.12 0.10 -0.25 -0.55 8.37 7.80 2j61A1 LEU 90 HA 0.09 0.12 0.88 -0.75 4.35 4.68 2j61A1 LEU 90 HB2 0.12 -0.03 0.04 -0.04 1.64 1.72 2j61A1 LEU 90 HB3 0.08 0.14 -0.03 -0.04 1.64 1.79 2j61A1 LEU 90 HG 0.06 0.00 -0.00 -0.04 1.64 1.66 2j61A1 LEU 90 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 2j61A1 LEU 90 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2j61A1 SER 91 H 0.04 0.03 0.10 -0.55 8.46 8.09 2j61A1 SER 91 HA 0.04 0.17 0.69 -0.75 4.49 4.65 2j61A1 SER 91 HB2 -0.01 0.00 0.07 -0.04 3.95 3.98 2j61A1 SER 91 HB3 -0.03 0.17 0.25 -0.04 3.93 4.28 2j61A1 GLY 92 H -0.00 0.29 0.35 -0.55 8.43 8.52 2j61A1 GLY 92 HA2 -0.12 0.01 0.18 -0.51 4.01 3.58 2j61A1 GLY 92 HA3 -0.07 0.15 0.57 -0.51 4.01 4.15 2j61A1 TRP 93 H 0.14 0.13 0.11 -0.55 7.97 7.80 2j61A1 TRP 93 HA -0.11 0.54 1.05 -0.75 4.62 5.35 2j61A1 TRP 93 HB2 -0.16 -0.04 0.14 -0.04 3.23 3.13 2j61A1 TRP 93 HB3 -0.15 0.02 -0.07 -0.04 3.23 2.99 2j61A1 TRP 93 HD1 -0.08 -0.03 0.02 -0.04 7.22 7.09 2j61A1 TRP 93 HE1 -0.04 0.37 0.05 -0.04 10.20 10.53 2j61A1 TRP 93 HE3 -0.19 0.06 -0.50 -0.04 7.59 6.92 2j61A1 TRP 93 HZ2 -0.26 0.12 -0.04 -0.04 7.44 7.23 2j61A1 TRP 93 HZ3 -0.45 0.14 -0.08 -0.04 7.13 6.70 2j61A1 TRP 93 HH2 -1.86 0.01 -0.16 -0.04 7.19 5.13 2j61A1 HIS 94 H 0.06 0.43 0.37 -0.55 8.41 8.73 2j61A1 HIS 94 HA -0.04 0.25 1.02 -0.75 4.63 5.11 2j61A1 HIS 94 HB2 -0.14 -0.07 -0.07 -0.04 3.26 2.95 2j61A1 HIS 94 HB3 -0.19 0.01 0.06 -0.04 3.20 3.03 2j61A1 HIS 94 HD2 -0.44 0.01 -0.05 -0.04 6.97 6.45 2j61A1 HIS 94 HE1 -0.06 0.10 -0.19 -0.04 7.75 7.56 2j61A1 THR 95 H -0.01 0.18 0.11 -0.55 8.28 8.01 2j61A1 THR 95 HA -0.08 0.31 1.20 -0.75 4.39 5.07 2j61A1 THR 95 HB -0.12 -0.01 -0.18 -0.04 4.32 3.96 2j61A1 THR 95 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.10 2j61A1 ILE 96 H -0.12 0.48 0.27 -0.55 8.25 8.33 2j61A1 ILE 96 HA -0.13 0.22 0.71 -0.75 4.18 4.23 2j61A1 ILE 96 HB -0.05 0.11 -0.33 -0.04 1.89 1.58 2j61A1 ILE 96 HG12 -0.05 -0.06 -0.09 -0.04 1.49 1.24 2j61A1 ILE 96 HG13 -0.08 0.01 -0.10 -0.04 1.21 1.00 2j61A1 ILE 96 HG23 -0.06 -0.07 -0.42 -0.04 0.93 0.33 2j61A1 ILE 96 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.62 2j61A1 TYR 97 H 0.04 0.71 0.33 -0.55 8.29 8.82 2j61A1 TYR 97 HA -0.01 0.12 0.81 -0.75 4.56 4.73 2j61A1 TYR 97 HB2 -0.01 -0.03 0.06 -0.04 3.06 3.04 2j61A1 TYR 97 HB3 -0.01 0.06 -0.04 -0.04 2.98 2.94 2j61A1 TYR 97 HD2 -0.01 0.09 -0.22 -0.04 7.15 6.97 2j61A1 TYR 97 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 2j61A1 LEU 98 H 0.09 0.95 0.14 -0.55 8.37 9.00 2j61A1 LEU 98 HA 0.02 0.17 0.45 -0.75 4.35 4.24 2j61A1 LEU 98 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.57 2j61A1 LEU 98 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 2j61A1 LEU 98 HG -0.00 0.06 -0.16 -0.04 1.64 1.50 2j61A1 LEU 98 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 2j61A1 LEU 98 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.69 2j61A1 PRO 99 HA 0.01 0.13 0.52 -0.51 4.44 4.59 2j61A1 PRO 99 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.25 2j61A1 PRO 99 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2j61A1 PRO 99 HG2 -0.05 0.19 0.17 -0.04 2.03 2.30 2j61A1 PRO 99 HG3 -0.03 0.05 0.13 -0.04 2.03 2.15 2j61A1 PRO 99 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.82 2j61A1 PRO 99 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 2j61A1 ASP 100 H 0.01 0.13 -0.08 -0.55 8.40 7.92 2j61A1 ASP 100 HA 0.02 0.12 0.48 -0.75 4.63 4.49 2j61A1 ASP 100 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 2j61A1 ASP 100 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 2j61A1 CYS 101 H 0.04 0.33 -1.19 -0.55 8.50 7.13 2j61A1 CYS 101 HA 0.07 0.13 0.16 -0.75 4.58 4.19 2j61A1 CYS 101 HB2 -0.01 -0.01 -0.35 -0.04 2.97 2.56 2j61A1 CYS 101 HB3 0.00 0.13 0.14 -0.04 2.97 3.20 2j61A1 ARG 102 H 0.06 -0.06 -0.70 -0.55 8.46 7.21 2j61A1 ARG 102 HA 0.11 0.13 0.54 -0.75 4.34 4.36 2j61A1 ARG 102 HB2 0.05 0.00 0.03 -0.04 1.90 1.94 2j61A1 ARG 102 HB3 0.05 -0.13 -0.03 -0.04 1.80 1.64 2j61A1 ARG 102 HG2 0.03 0.07 -0.37 -0.04 1.67 1.36 2j61A1 ARG 102 HG3 0.05 0.05 0.06 -0.04 1.67 1.78 2j61A1 ARG 102 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2j61A1 ARG 102 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2j61A1 PRO 103 HA -0.28 0.22 0.75 -0.51 4.44 4.63 2j61A1 PRO 103 HB2 -0.13 -0.02 -0.11 -0.04 2.28 1.98 2j61A1 PRO 103 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 2j61A1 PRO 103 HG2 0.03 -0.02 0.12 -0.04 2.03 2.12 2j61A1 PRO 103 HG3 0.12 0.03 0.07 -0.04 2.03 2.21 2j61A1 PRO 103 HD2 0.08 0.03 0.23 -0.04 3.68 3.97 2j61A1 PRO 103 HD3 0.18 0.21 0.23 -0.04 3.65 4.23 2j61A1 LEU 104 H -0.18 0.90 0.34 -0.55 8.37 8.88 2j61A1 LEU 104 HA -0.04 0.12 0.82 -0.75 4.35 4.49 2j61A1 LEU 104 HB2 -0.03 -0.02 -0.13 -0.04 1.64 1.42 2j61A1 LEU 104 HB3 -0.04 -0.06 -0.10 -0.04 1.64 1.40 2j61A1 LEU 104 HG -0.01 -0.04 -0.08 -0.04 1.64 1.46 2j61A1 LEU 104 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.73 2j61A1 LEU 104 HD23 -0.02 0.04 0.08 -0.04 0.89 0.95 2j61A1 THR 105 H -0.03 0.16 0.09 -0.55 8.28 7.96 2j61A1 THR 105 HA 0.01 0.23 0.88 -0.75 4.39 4.75 2j61A1 THR 105 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 2j61A1 THR 105 HG23 0.15 -0.01 -0.30 -0.04 1.22 1.02 2j61A1 VAL 106 H 0.07 0.87 0.35 -0.55 8.24 8.99 2j61A1 VAL 106 HA 0.06 0.17 0.83 -0.75 4.13 4.45 2j61A1 VAL 106 HB -0.09 -0.01 -0.03 -0.04 2.12 1.96 2j61A1 VAL 106 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.67 2j61A1 VAL 106 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 2j61A1 LEU 107 H -0.65 0.25 0.14 -0.55 8.37 7.57 2j61A1 LEU 107 HA -0.94 0.24 0.71 -0.75 4.35 3.60 2j61A1 LEU 107 HB2 -1.87 0.05 0.01 -0.04 1.64 -0.21 2j61A1 LEU 107 HB3 -0.40 -0.01 0.17 -0.04 1.64 1.36 2j61A1 LEU 107 HG -0.23 -0.11 -0.24 -0.04 1.64 1.02 2j61A1 LEU 107 HD13 -0.43 0.02 -0.15 -0.04 0.93 0.32 2j61A1 LEU 107 HD23 0.13 0.02 -0.11 -0.04 0.89 0.89 2j61A1 CYS 108 H -0.16 0.72 0.29 -0.55 8.50 8.81 2j61A1 CYS 108 HA -0.04 0.33 0.93 -0.75 4.58 5.04 2j61A1 CYS 108 HB2 0.05 0.03 0.23 -0.04 2.97 3.24 2j61A1 CYS 108 HB3 -0.06 0.00 -0.10 -0.04 2.97 2.77 2j61A1 ASP 109 H 0.05 0.48 0.11 -0.55 8.40 8.49 2j61A1 ASP 109 HA 0.00 0.11 0.84 -0.75 4.63 4.83 2j61A1 ASP 109 HB2 -0.02 0.06 0.02 -0.04 2.71 2.73 2j61A1 ASP 109 HB3 0.17 -0.01 0.09 -0.04 2.70 2.91 2j61A1 MET 110 H 0.03 0.20 -0.04 -0.55 8.47 8.11 2j61A1 MET 110 HA 0.05 -0.08 0.68 -0.75 4.52 4.41 2j61A1 MET 110 HB2 0.06 -0.06 -0.39 -0.04 2.15 1.72 2j61A1 MET 110 HB3 0.06 0.10 0.02 -0.04 2.03 2.17 2j61A1 MET 110 HG2 0.02 0.02 -0.47 -0.04 2.63 2.15 2j61A1 MET 110 HG3 -0.01 0.56 -0.16 -0.04 2.56 2.91 2j61A1 MET 110 HE3 -0.22 0.01 -0.13 -0.04 2.10 1.72 2j61A1 ASP 111 H 0.10 0.04 -0.60 -0.55 8.40 7.39 2j61A1 ASP 111 HA 0.03 0.32 0.71 -0.75 4.63 4.94 2j61A1 ASP 111 HB2 0.01 0.02 -0.17 -0.04 2.71 2.53 2j61A1 ASP 111 HB3 -0.01 -0.21 0.09 -0.04 2.70 2.52 2j61A1 THR 112 H -0.02 0.07 0.01 -0.55 8.28 7.79 2j61A1 THR 112 HA -0.10 0.02 0.36 -0.75 4.39 3.92 2j61A1 THR 112 HB -0.23 0.00 -0.03 -0.04 4.32 4.02 2j61A1 THR 112 HG23 -0.26 0.02 -0.15 -0.04 1.22 0.79 2j61A1 ASP 113 H -0.06 0.11 0.16 -0.55 8.40 8.06 2j61A1 ASP 113 HA 0.00 0.02 0.33 -0.75 4.63 4.22 2j61A1 ASP 113 HB2 -0.09 -0.11 -0.19 -0.04 2.71 2.27 2j61A1 ASP 113 HB3 0.50 0.18 -0.13 -0.04 2.70 3.21 2j61A1 GLY 114 H 0.04 0.10 -0.11 -0.55 8.43 7.92 2j61A1 GLY 114 HA2 0.02 -0.03 0.23 -0.51 4.01 3.73 2j61A1 GLY 114 HA3 0.02 0.06 0.39 -0.51 4.01 3.97 2j61A1 GLY 115 H 0.24 0.39 -0.90 -0.55 8.43 7.62 2j61A1 GLY 115 HA2 0.23 -0.17 -0.08 -0.51 4.01 3.47 2j61A1 GLY 115 HA3 0.06 0.12 -0.29 -0.51 4.01 3.39 2j61A1 GLY 116 H -0.03 0.08 0.07 -0.55 8.43 8.01 2j61A1 GLY 116 HA2 -0.14 -0.02 0.04 -0.51 4.01 3.38 2j61A1 GLY 116 HA3 -0.27 0.17 0.56 -0.51 4.01 3.96 2j61A1 TRP 117 H 0.14 0.34 -0.17 -0.55 7.97 7.73 2j61A1 TRP 117 HA -0.04 0.22 0.38 -0.75 4.62 4.42 2j61A1 TRP 117 HB2 -0.07 -0.10 0.01 -0.04 3.23 3.02 2j61A1 TRP 117 HB3 -0.06 -0.08 -0.23 -0.04 3.23 2.82 2j61A1 TRP 117 HD1 -0.06 -0.09 -0.20 -0.04 7.22 6.83 2j61A1 TRP 117 HE1 -0.07 0.28 -0.13 -0.04 10.20 10.24 2j61A1 TRP 117 HE3 -0.03 -0.11 -0.57 -0.04 7.59 6.84 2j61A1 TRP 117 HZ2 -0.06 0.04 -0.12 -0.04 7.44 7.27 2j61A1 TRP 117 HZ3 -0.00 0.08 -0.36 -0.04 7.13 6.81 2j61A1 TRP 117 HH2 -0.01 0.00 -0.22 -0.04 7.19 6.92 2j61A1 THR 118 H 0.19 0.50 0.27 -0.55 8.28 8.69 2j61A1 THR 118 HA 0.02 0.20 0.91 -0.75 4.39 4.76 2j61A1 THR 118 HB 0.09 0.07 0.33 -0.04 4.32 4.78 2j61A1 THR 118 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2j61A1 VAL 119 H -0.03 0.87 0.32 -0.55 8.24 8.86 2j61A1 VAL 119 HA -0.07 0.00 0.42 -0.75 4.13 3.73 2j61A1 VAL 119 HB 0.00 0.01 0.13 -0.04 2.12 2.22 2j61A1 VAL 119 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.57 2j61A1 VAL 119 HG23 -0.07 -0.02 -0.12 -0.04 0.95 0.70 2j61A1 PHE 120 H -0.41 0.63 0.53 -0.55 8.34 8.54 2j61A1 PHE 120 HA 0.08 0.27 1.23 -0.75 4.62 5.45 2j61A1 PHE 120 HB2 -0.32 -0.10 0.13 -0.04 3.15 2.81 2j61A1 PHE 120 HB3 -0.10 0.07 -0.03 -0.04 3.06 2.96 2j61A1 PHE 120 HD2 -0.44 -0.02 -0.13 -0.04 7.28 6.64 2j61A1 PHE 120 HE2 -0.09 -0.01 -0.16 -0.04 7.38 7.08 2j61A1 PHE 120 HZ -0.19 -0.04 -0.10 -0.04 7.32 6.95 2j61A1 GLN 121 H -0.62 0.28 0.31 -0.55 8.47 7.90 2j61A1 GLN 121 HA -0.28 0.23 0.71 -0.75 4.36 4.26 2j61A1 GLN 121 HB2 0.34 0.01 -0.03 -0.04 2.15 2.44 2j61A1 GLN 121 HB3 -0.10 -0.10 0.06 -0.04 2.02 1.84 2j61A1 GLN 121 HG2 0.33 0.14 0.12 -0.04 2.40 2.95 2j61A1 GLN 121 HG3 0.77 -0.03 -0.03 -0.04 2.39 3.06 2j61A1 GLN 121 HE21 -0.09 0.02 -0.12 -0.04 6.97 6.73 2j61A1 GLN 121 HE22 -0.02 0.06 -0.23 -0.04 7.69 7.45 2j61A1 ARG 122 H -0.36 0.53 0.27 -0.55 8.46 8.34 2j61A1 ARG 122 HA -0.25 0.30 0.92 -0.75 4.34 4.56 2j61A1 ARG 122 HB2 -0.61 -0.02 -0.19 -0.04 1.90 1.03 2j61A1 ARG 122 HB3 -0.36 -0.08 0.20 -0.04 1.80 1.53 2j61A1 ARG 122 HG2 -0.04 -0.04 -0.23 -0.04 1.67 1.32 2j61A1 ARG 122 HG3 -0.13 0.09 0.13 -0.04 1.67 1.72 2j61A1 ARG 122 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.02 2j61A1 ARG 122 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.03 2j61A1 ARG 123 H -0.13 0.55 0.40 -0.55 8.46 8.73 2j61A1 ARG 123 HA -0.08 0.04 0.85 -0.75 4.34 4.40 2j61A1 ARG 123 HB2 -0.04 -0.09 0.06 -0.04 1.90 1.79 2j61A1 ARG 123 HB3 0.09 -0.01 -0.00 -0.04 1.80 1.83 2j61A1 ARG 123 HG2 -0.26 -0.06 -0.08 -0.04 1.67 1.22 2j61A1 ARG 123 HG3 -0.24 0.17 0.00 -0.04 1.67 1.57 2j61A1 ARG 123 HD2 -0.55 0.03 -0.01 -0.04 3.22 2.65 2j61A1 ARG 123 HD3 -1.52 0.05 -0.07 -0.04 3.22 1.64 2j61A1 VAL 124 H -0.05 -0.32 0.29 -0.55 8.24 7.60 2j61A1 VAL 124 HA 0.06 0.31 0.92 -0.75 4.13 4.67 2j61A1 VAL 124 HB 0.00 -0.05 -0.69 -0.04 2.12 1.34 2j61A1 VAL 124 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 2j61A1 VAL 124 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2j61A1 ASP 125 H -0.41 -0.42 0.33 -0.55 8.40 7.35 2j61A1 ASP 125 HA -0.18 0.21 0.65 -0.75 4.63 4.56 2j61A1 ASP 125 HB2 -0.05 0.07 0.14 -0.04 2.71 2.83 2j61A1 ASP 125 HB3 -0.04 0.18 -0.46 -0.04 2.70 2.35 2j61A1 GLY 126 H -0.74 -0.14 0.27 -0.55 8.43 7.27 2j61A1 GLY 126 HA2 -0.48 0.03 0.38 -0.51 4.01 3.42 2j61A1 GLY 126 HA3 -0.43 0.28 0.54 -0.51 4.01 3.90 2j61A1 SER 127 H -0.13 -0.08 -0.13 -0.55 8.46 7.57 2j61A1 SER 127 HA -0.01 0.18 0.17 -0.75 4.49 4.08 2j61A1 SER 127 HB2 0.02 0.04 -0.01 -0.04 3.95 3.97 2j61A1 SER 127 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 2j61A1 VAL 128 H 0.12 -0.00 -0.22 -0.55 8.24 7.59 2j61A1 VAL 128 HA 0.10 0.22 0.96 -0.75 4.13 4.66 2j61A1 VAL 128 HB 0.40 -0.08 0.00 -0.04 2.12 2.40 2j61A1 VAL 128 HG13 0.08 0.01 -0.40 -0.04 0.97 0.62 2j61A1 VAL 128 HG23 0.14 0.02 -0.10 -0.04 0.95 0.98 2j61A1 ASP 129 H 0.08 0.17 0.07 -0.55 8.40 8.17 2j61A1 ASP 129 HA 0.18 0.06 0.61 -0.75 4.63 4.73 2j61A1 ASP 129 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 2j61A1 ASP 129 HB3 -0.05 -0.00 0.06 -0.04 2.70 2.67 2j61A1 PHE 130 H 0.41 0.22 0.15 -0.55 8.34 8.57 2j61A1 PHE 130 HA 0.39 0.10 0.56 -0.75 4.62 4.91 2j61A1 PHE 130 HB2 0.21 0.08 0.04 -0.04 3.15 3.44 2j61A1 PHE 130 HB3 0.29 0.13 0.14 -0.04 3.06 3.58 2j61A1 PHE 130 HD2 0.26 0.11 -0.04 -0.04 7.28 7.57 2j61A1 PHE 130 HE2 0.13 -0.08 -0.07 -0.04 7.38 7.32 2j61A1 PHE 130 HZ -0.02 0.13 -0.06 -0.04 7.32 7.34 2j61A1 TYR 131 H 0.21 0.01 -0.38 -0.55 8.29 7.58 2j61A1 TYR 131 HA 0.11 0.17 0.41 -0.75 4.56 4.50 2j61A1 TYR 131 HB2 0.07 0.06 -0.03 -0.04 3.06 3.13 2j61A1 TYR 131 HB3 0.03 -0.04 0.12 -0.04 2.98 3.05 2j61A1 TYR 131 HD2 0.04 0.03 -0.12 -0.04 7.15 7.05 2j61A1 TYR 131 HE2 0.01 0.01 -0.05 -0.04 6.85 6.79 2j61A1 ARG 132 H 0.10 0.37 0.08 -0.55 8.46 8.46 2j61A1 ARG 132 HA -0.20 0.12 0.61 -0.75 4.34 4.12 2j61A1 ARG 132 HB2 -0.25 0.14 -0.20 -0.04 1.90 1.55 2j61A1 ARG 132 HB3 -0.29 0.01 -0.25 -0.04 1.80 1.22 2j61A1 ARG 132 HG2 -2.33 0.10 -0.20 -0.04 1.67 -0.81 2j61A1 ARG 132 HG3 -0.89 -0.07 -0.14 -0.04 1.67 0.53 2j61A1 ARG 132 HD2 -0.33 -0.05 -0.14 -0.04 3.22 2.67 2j61A1 ARG 132 HD3 -0.31 -0.09 -0.82 -0.04 3.22 1.96 2j61A1 ASP 133 H -0.08 0.13 0.11 -0.55 8.40 8.01 2j61A1 ASP 133 HA 0.03 0.03 0.27 -0.75 4.63 4.21 2j61A1 ASP 133 HB2 0.08 -0.05 0.14 -0.04 2.71 2.84 2j61A1 ASP 133 HB3 -0.01 0.14 0.09 -0.04 2.70 2.88 2j61A1 TRP 134 H 0.31 0.19 0.10 -0.55 7.97 8.02 2j61A1 TRP 134 HA 0.15 0.15 0.19 -0.75 4.62 4.36 2j61A1 TRP 134 HB2 0.07 0.01 0.04 -0.04 3.23 3.31 2j61A1 TRP 134 HB3 0.08 -0.00 0.05 -0.04 3.23 3.31 2j61A1 TRP 134 HD1 0.12 -0.03 -0.26 -0.04 7.22 7.02 2j61A1 TRP 134 HE1 0.18 -0.01 -0.06 -0.04 10.20 10.27 2j61A1 TRP 134 HE3 0.12 -0.15 -0.02 -0.04 7.59 7.49 2j61A1 TRP 134 HZ2 0.05 -0.01 -0.05 -0.04 7.44 7.39 2j61A1 TRP 134 HZ3 0.20 0.46 0.07 -0.04 7.13 7.82 2j61A1 TRP 134 HH2 0.23 0.13 0.02 -0.04 7.19 7.54 2j61A1 ALA 135 H 0.27 0.07 -0.13 -0.55 8.40 8.07 2j61A1 ALA 135 HA 0.23 0.11 0.42 -0.75 4.34 4.35 2j61A1 ALA 135 HB3 0.14 0.03 0.04 -0.04 1.41 1.58 2j61A1 THR 136 H 0.07 0.01 -0.29 -0.55 8.28 7.52 2j61A1 THR 136 HA 0.04 0.13 0.34 -0.75 4.39 4.15 2j61A1 THR 136 HB -0.11 0.05 -0.03 -0.04 4.32 4.19 2j61A1 THR 136 HG23 -0.40 0.03 -0.14 -0.04 1.22 0.66 2j61A1 TYR 137 H 0.17 0.29 -0.41 -0.55 8.29 7.80 2j61A1 TYR 137 HA 0.26 0.09 0.53 -0.75 4.56 4.69 2j61A1 TYR 137 HB2 -0.18 0.04 -0.01 -0.04 3.06 2.87 2j61A1 TYR 137 HB3 -0.28 -0.04 -0.05 -0.04 2.98 2.57 2j61A1 TYR 137 HD2 -0.79 0.06 -0.13 -0.04 7.15 6.25 2j61A1 TYR 137 HE2 -0.59 -0.09 0.00 -0.04 6.85 6.14 2j61A1 LYS 138 H -0.06 0.44 -0.19 -0.55 8.42 8.05 2j61A1 LYS 138 HA -0.19 -0.07 0.62 -0.75 4.32 3.92 2j61A1 LYS 138 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 2j61A1 LYS 138 HB3 0.09 0.07 0.21 -0.04 1.79 2.12 2j61A1 LYS 138 HG2 0.18 -0.11 0.05 -0.04 1.46 1.54 2j61A1 LYS 138 HG3 0.33 -0.02 0.02 -0.04 1.46 1.75 2j61A1 LYS 138 HD2 0.17 0.02 0.01 -0.04 1.69 1.85 2j61A1 LYS 138 HD3 0.13 0.02 -0.08 -0.04 1.68 1.71 2j61A1 LYS 138 HE2 0.28 -0.01 -0.01 -0.04 2.99 3.20 2j61A1 LYS 138 HE3 0.16 0.03 -0.01 -0.04 2.99 3.13 2j61A1 GLN 139 H 0.07 0.46 -0.02 -0.55 8.47 8.44 2j61A1 GLN 139 HA 0.05 0.01 0.49 -0.75 4.36 4.15 2j61A1 GLN 139 HB2 0.05 0.10 0.05 -0.04 2.15 2.30 2j61A1 GLN 139 HB3 0.05 -0.08 0.09 -0.04 2.02 2.05 2j61A1 GLN 139 HG2 0.07 0.16 0.17 -0.04 2.40 2.77 2j61A1 GLN 139 HG3 0.08 0.14 0.08 -0.04 2.39 2.64 2j61A1 GLN 139 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 2j61A1 GLN 139 HE22 0.07 -0.03 -0.00 -0.04 7.69 7.68 2j61A1 GLY 140 H 0.15 0.14 -0.32 -0.55 8.43 7.86 2j61A1 GLY 140 HA2 0.16 -0.10 0.24 -0.51 4.01 3.81 2j61A1 GLY 140 HA3 0.03 0.33 0.63 -0.51 4.01 4.49 2j61A1 PHE 141 H -0.33 0.20 0.25 -0.55 8.34 7.91 2j61A1 PHE 141 HA -0.03 0.21 0.50 -0.75 4.62 4.54 2j61A1 PHE 141 HB2 -0.13 -0.09 0.14 -0.04 3.15 3.04 2j61A1 PHE 141 HB3 -0.13 0.07 -0.02 -0.04 3.06 2.94 2j61A1 PHE 141 HD2 -0.34 0.08 -0.27 -0.04 7.28 6.71 2j61A1 PHE 141 HE2 -2.11 -0.02 -0.21 -0.04 7.38 4.99 2j61A1 PHE 141 HZ -0.66 0.07 -0.03 -0.04 7.32 6.66 2j61A1 GLY 142 H 0.17 0.13 0.13 -0.55 8.43 8.32 2j61A1 GLY 142 HA2 0.13 -0.03 0.29 -0.51 4.01 3.88 2j61A1 GLY 142 HA3 0.10 0.16 0.97 -0.51 4.01 4.73 2j61A1 SER 143 H 0.19 1.00 0.32 -0.55 8.46 9.42 2j61A1 SER 143 HA -0.07 0.24 0.83 -0.75 4.49 4.74 2j61A1 SER 143 HB2 -0.00 0.14 -0.04 -0.04 3.95 4.00 2j61A1 SER 143 HB3 0.06 -0.01 -0.03 -0.04 3.93 3.92 2j61A1 ARG 144 H -0.29 0.20 0.09 -0.55 8.46 7.92 2j61A1 ARG 144 HA -0.50 0.16 0.35 -0.75 4.34 3.59 2j61A1 ARG 144 HB2 -0.66 -0.02 0.09 -0.04 1.90 1.26 2j61A1 ARG 144 HB3 -1.04 0.03 -0.07 -0.04 1.80 0.68 2j61A1 ARG 144 HG2 -5.16 0.01 -0.06 -0.04 1.67 -3.57 2j61A1 ARG 144 HG3 -1.52 0.02 -0.09 -0.04 1.67 0.04 2j61A1 ARG 144 HD2 -0.84 -0.01 -0.04 -0.04 3.22 2.28 2j61A1 ARG 144 HD3 -1.47 -0.01 -0.08 -0.04 3.22 1.63 2j61A1 LEU 145 H -0.04 -0.03 -0.27 -0.55 8.37 7.49 2j61A1 LEU 145 HA 0.11 0.19 0.45 -0.75 4.35 4.35 2j61A1 LEU 145 HB2 0.01 -0.05 -0.03 -0.04 1.64 1.53 2j61A1 LEU 145 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 2j61A1 LEU 145 HG -0.00 0.05 -0.02 -0.04 1.64 1.62 2j61A1 LEU 145 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 2j61A1 LEU 145 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2j61A1 GLY 146 H 0.21 0.30 -0.81 -0.55 8.43 7.58 2j61A1 GLY 146 HA2 0.13 0.22 0.82 -0.51 4.01 4.67 2j61A1 GLY 146 HA3 0.12 -0.13 0.16 -0.51 4.01 3.64 2j61A1 GLU 147 H 0.15 0.01 0.12 -0.55 8.60 8.34 2j61A1 GLU 147 HA 0.13 0.26 0.79 -0.75 4.29 4.72 2j61A1 GLU 147 HB2 0.33 -0.10 0.10 -0.04 2.09 2.37 2j61A1 GLU 147 HB3 0.31 0.34 0.38 -0.04 1.99 2.97 2j61A1 GLU 147 HG2 0.03 -0.05 0.10 -0.04 2.34 2.38 2j61A1 GLU 147 HG3 0.07 -0.03 0.04 -0.04 2.34 2.38 2j61A1 PHE 148 H 0.00 0.44 0.40 -0.55 8.34 8.63 2j61A1 PHE 148 HA -0.06 0.07 0.64 -0.75 4.62 4.51 2j61A1 PHE 148 HB2 0.01 0.16 0.01 -0.04 3.15 3.29 2j61A1 PHE 148 HB3 0.10 0.09 -0.30 -0.04 3.06 2.92 2j61A1 PHE 148 HD2 0.15 0.08 -0.39 -0.04 7.28 7.08 2j61A1 PHE 148 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 2j61A1 PHE 148 HZ -0.18 0.02 -0.18 -0.04 7.32 6.93 2j61A1 TRP 149 H -0.06 0.82 0.26 -0.55 7.97 8.44 2j61A1 TRP 149 HA -0.01 0.16 0.67 -0.75 4.62 4.69 2j61A1 TRP 149 HB2 -0.28 0.07 0.11 -0.04 3.23 3.09 2j61A1 TRP 149 HB3 -1.48 -0.08 0.16 -0.04 3.23 1.79 2j61A1 TRP 149 HD1 -0.25 -0.02 0.03 -0.04 7.22 6.94 2j61A1 TRP 149 HE1 -0.10 0.10 -0.01 -0.04 10.20 10.14 2j61A1 TRP 149 HE3 0.27 0.01 0.09 -0.04 7.59 7.91 2j61A1 TRP 149 HZ2 -0.47 0.03 -0.10 -0.04 7.44 6.86 2j61A1 TRP 149 HZ3 0.46 -0.05 -0.07 -0.04 7.13 7.42 2j61A1 TRP 149 HH2 0.02 -0.00 -0.09 -0.04 7.19 7.08 2j61A1 LEU 150 H -0.14 0.75 0.26 -0.55 8.37 8.69 2j61A1 LEU 150 HA 0.06 0.05 0.36 -0.75 4.35 4.07 2j61A1 LEU 150 HB2 0.03 0.09 0.28 -0.04 1.64 2.00 2j61A1 LEU 150 HB3 -0.16 0.01 -0.02 -0.04 1.64 1.43 2j61A1 LEU 150 HG 0.14 0.03 0.10 -0.04 1.64 1.86 2j61A1 LEU 150 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2j61A1 LEU 150 HD23 -0.00 0.01 0.09 -0.04 0.89 0.95 2j61A1 GLY 151 H -0.96 -0.05 -0.42 -0.55 8.43 6.46 2j61A1 GLY 151 HA2 0.15 0.08 0.21 -0.51 4.01 3.93 2j61A1 GLY 151 HA3 -0.04 0.36 0.56 -0.51 4.01 4.38 2j61A1 ASN 152 H -0.03 0.71 0.30 -0.55 8.53 8.97 2j61A1 ASN 152 HA -0.26 0.01 0.35 -0.75 4.76 4.11 2j61A1 ASN 152 HB2 -0.91 0.01 0.10 -0.04 2.88 2.03 2j61A1 ASN 152 HB3 -2.13 0.01 -0.02 -0.04 2.79 0.61 2j61A1 ASN 152 HD21 -0.98 -0.04 -0.12 -0.04 7.03 5.85 2j61A1 ASN 152 HD22 -0.78 -0.04 -0.27 -0.04 7.74 6.61 2j61A1 ASP 153 H -0.05 0.43 0.07 -0.55 8.40 8.31 2j61A1 ASP 153 HA 0.22 0.06 0.78 -0.75 4.63 4.94 2j61A1 ASP 153 HB2 0.07 0.10 0.08 -0.04 2.71 2.92 2j61A1 ASP 153 HB3 0.13 -0.01 0.04 -0.04 2.70 2.82 2j61A1 ASN 154 H -0.02 0.24 -0.24 -0.55 8.53 7.95 2j61A1 ASN 154 HA -0.00 0.02 0.32 -0.75 4.76 4.33 2j61A1 ASN 154 HB2 -0.08 0.18 -0.08 -0.04 2.88 2.86 2j61A1 ASN 154 HB3 -0.04 -0.04 -0.10 -0.04 2.79 2.57 2j61A1 ASN 154 HD21 -0.01 -0.05 0.13 -0.04 7.03 7.05 2j61A1 ASN 154 HD22 -0.04 0.77 0.24 -0.04 7.74 8.67 2j61A1 ILE 155 H -0.14 0.62 -0.16 -0.55 8.25 8.02 2j61A1 ILE 155 HA -0.16 0.02 0.31 -0.75 4.18 3.59 2j61A1 ILE 155 HB -0.20 0.03 0.04 -0.04 1.89 1.73 2j61A1 ILE 155 HG12 -0.45 -0.04 -0.03 -0.04 1.49 0.92 2j61A1 ILE 155 HG13 -0.45 0.37 -0.07 -0.04 1.21 1.03 2j61A1 ILE 155 HG23 -0.33 -0.01 -0.18 -0.04 0.93 0.36 2j61A1 ILE 155 HD13 -1.03 -0.03 -0.11 -0.04 0.88 -0.34 2j61A1 HIS 156 H 0.09 0.53 -0.16 -0.55 8.41 8.32 2j61A1 HIS 156 HA -0.01 0.02 0.49 -0.75 4.63 4.37 2j61A1 HIS 156 HB2 0.15 0.15 0.02 -0.04 3.26 3.55 2j61A1 HIS 156 HB3 0.10 -0.00 0.20 -0.04 3.20 3.46 2j61A1 HIS 156 HD2 0.07 -0.02 -0.05 -0.04 6.97 6.93 2j61A1 HIS 156 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 2j61A1 ALA 157 H 0.05 0.92 -0.01 -0.55 8.40 8.82 2j61A1 ALA 157 HA -0.19 -0.07 0.45 -0.75 4.34 3.77 2j61A1 ALA 157 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2j61A1 LEU 158 H -0.06 0.43 -0.52 -0.55 8.37 7.67 2j61A1 LEU 158 HA -0.03 -0.01 0.38 -0.75 4.35 3.94 2j61A1 LEU 158 HB2 -0.05 0.21 0.23 -0.04 1.64 1.99 2j61A1 LEU 158 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 2j61A1 LEU 158 HG -0.02 0.03 -0.07 -0.04 1.64 1.54 2j61A1 LEU 158 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 2j61A1 LEU 158 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2j61A1 THR 159 H -0.08 0.41 -0.02 -0.55 8.28 8.04 2j61A1 THR 159 HA -0.00 0.17 0.64 -0.75 4.39 4.44 2j61A1 THR 159 HB -0.01 0.06 0.37 -0.04 4.32 4.70 2j61A1 THR 159 HG23 0.16 -0.02 -0.08 -0.04 1.22 1.23 2j61A1 ALA 160 H -0.14 0.26 -0.28 -0.55 8.40 7.69 2j61A1 ALA 160 HA -0.07 0.06 0.42 -0.75 4.34 3.99 2j61A1 ALA 160 HB3 -0.42 -0.01 0.04 -0.04 1.41 0.97 2j61A1 GLN 161 H -0.06 0.19 -0.04 -0.55 8.47 8.02 2j61A1 GLN 161 HA -0.02 0.12 0.62 -0.75 4.36 4.32 2j61A1 GLN 161 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.20 2j61A1 GLN 161 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 2j61A1 GLN 161 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.34 2j61A1 GLN 161 HG3 -0.02 0.05 -0.67 -0.04 2.39 1.71 2j61A1 GLN 161 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2j61A1 GLN 161 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2j61A1 GLY 162 H -0.01 0.05 0.10 -0.55 8.43 8.03 2j61A1 GLY 162 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2j61A1 GLY 162 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 2j61A1 THR 163 H -0.00 0.12 0.23 -0.55 8.28 8.08 2j61A1 THR 163 HA 0.02 0.29 0.06 -0.75 4.39 4.01 2j61A1 THR 163 HB 0.04 -0.07 0.05 -0.04 4.32 4.30 2j61A1 THR 163 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 2j61A1 SER 164 H 0.07 0.30 0.17 -0.55 8.46 8.46 2j61A1 SER 164 HA 0.05 0.21 0.64 -0.75 4.49 4.64 2j61A1 SER 164 HB2 0.18 0.19 0.29 -0.04 3.95 4.57 2j61A1 SER 164 HB3 0.16 0.03 -0.02 -0.04 3.93 4.06 2j61A1 GLU 165 H 0.07 0.10 0.27 -0.55 8.60 8.50 2j61A1 GLU 165 HA 0.19 0.05 0.39 -0.75 4.29 4.17 2j61A1 GLU 165 HB2 0.05 0.12 0.13 -0.04 2.09 2.35 2j61A1 GLU 165 HB3 0.35 -0.08 -0.17 -0.04 1.99 2.05 2j61A1 GLU 165 HG2 0.20 0.08 0.08 -0.04 2.34 2.66 2j61A1 GLU 165 HG3 0.10 0.04 0.14 -0.04 2.34 2.58 2j61A1 LEU 166 H 0.27 0.40 0.15 -0.55 8.37 8.65 2j61A1 LEU 166 HA 0.13 0.36 1.01 -0.75 4.35 5.10 2j61A1 LEU 166 HB2 -0.01 0.05 -0.10 -0.04 1.64 1.55 2j61A1 LEU 166 HB3 0.20 -0.14 0.02 -0.04 1.64 1.69 2j61A1 LEU 166 HG 0.02 -0.05 -0.39 -0.04 1.64 1.18 2j61A1 LEU 166 HD13 -0.40 0.07 0.05 -0.04 0.93 0.61 2j61A1 LEU 166 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.56 2j61A1 ARG 167 H -0.12 0.80 0.41 -0.55 8.46 8.99 2j61A1 ARG 167 HA -0.07 0.24 0.98 -0.75 4.34 4.74 2j61A1 ARG 167 HB2 -1.22 0.04 -0.13 -0.04 1.90 0.56 2j61A1 ARG 167 HB3 -1.00 -0.08 -0.07 -0.04 1.80 0.61 2j61A1 ARG 167 HG2 -0.23 -0.06 0.09 -0.04 1.67 1.43 2j61A1 ARG 167 HG3 -0.29 0.03 -0.01 -0.04 1.67 1.36 2j61A1 ARG 167 HD2 -0.76 0.08 -0.17 -0.04 3.22 2.33 2j61A1 ARG 167 HD3 -0.76 -0.05 -0.19 -0.04 3.22 2.18 2j61A1 THR 168 H -0.13 0.38 0.32 -0.55 8.28 8.30 2j61A1 THR 168 HA -0.27 0.39 1.20 -0.75 4.39 4.95 2j61A1 THR 168 HB -0.28 -0.08 0.18 -0.04 4.32 4.10 2j61A1 THR 168 HG23 -0.64 0.00 -0.18 -0.04 1.22 0.36 2j61A1 ASP 169 H -0.28 0.74 0.38 -0.55 8.40 8.70 2j61A1 ASP 169 HA -0.21 0.17 0.95 -0.75 4.63 4.79 2j61A1 ASP 169 HB2 -0.18 -0.02 0.14 -0.04 2.71 2.61 2j61A1 ASP 169 HB3 0.05 0.05 -0.01 -0.04 2.70 2.75 2j61A1 LEU 170 H -0.43 0.70 0.47 -0.55 8.37 8.56 2j61A1 LEU 170 HA -0.33 0.30 0.96 -0.75 4.35 4.52 2j61A1 LEU 170 HB2 -0.62 0.00 0.07 -0.04 1.64 1.05 2j61A1 LEU 170 HB3 -1.19 -0.00 0.09 -0.04 1.64 0.50 2j61A1 LEU 170 HG -0.70 -0.07 -0.53 -0.04 1.64 0.30 2j61A1 LEU 170 HD13 -1.19 -0.02 -0.13 -0.04 0.93 -0.45 2j61A1 LEU 170 HD23 -0.66 0.01 0.01 -0.04 0.89 0.21 2j61A1 VAL 171 H -0.03 0.54 0.33 -0.55 8.24 8.53 2j61A1 VAL 171 HA 0.08 0.21 0.63 -0.75 4.13 4.29 2j61A1 VAL 171 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 2j61A1 VAL 171 HG13 0.03 0.05 -0.14 -0.04 0.97 0.86 2j61A1 VAL 171 HG23 0.14 -0.01 -0.20 -0.04 0.95 0.84 2j61A1 ASP 172 H 0.10 0.27 0.14 -0.55 8.40 8.37 2j61A1 ASP 172 HA 0.15 0.03 0.66 -0.75 4.63 4.71 2j61A1 ASP 172 HB2 0.16 0.06 0.15 -0.04 2.71 3.03 2j61A1 ASP 172 HB3 0.04 0.16 0.10 -0.04 2.70 2.96 2j61A1 PHE 173 H 0.43 0.22 0.14 -0.55 8.34 8.58 2j61A1 PHE 173 HA 0.07 0.20 0.45 -0.75 4.62 4.59 2j61A1 PHE 173 HB2 0.10 -0.02 0.10 -0.04 3.15 3.29 2j61A1 PHE 173 HB3 0.05 0.08 0.16 -0.04 3.06 3.31 2j61A1 PHE 173 HD2 -0.07 -0.01 -0.01 -0.04 7.28 7.15 2j61A1 PHE 173 HE2 -0.13 0.10 -0.08 -0.04 7.38 7.24 2j61A1 PHE 173 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 2j61A1 GLU 174 H 0.11 -0.16 -0.63 -0.55 8.60 7.37 2j61A1 GLU 174 HA 0.09 0.27 0.75 -0.75 4.29 4.64 2j61A1 GLU 174 HB2 0.05 -0.08 -0.07 -0.04 2.09 1.95 2j61A1 GLU 174 HB3 0.05 0.07 0.07 -0.04 1.99 2.15 2j61A1 GLU 174 HG2 0.07 0.07 -0.04 -0.04 2.34 2.39 2j61A1 GLU 174 HG3 0.13 -0.02 -0.45 -0.04 2.34 1.96 2j61A1 ASP 175 H 0.04 0.34 -0.12 -0.55 8.40 8.12 2j61A1 ASP 175 HA 0.04 0.02 0.27 -0.75 4.63 4.20 2j61A1 ASP 175 HB2 0.03 0.34 0.34 -0.04 2.71 3.38 2j61A1 ASP 175 HB3 0.03 -0.06 0.22 -0.04 2.70 2.85 2j61A1 ASN 176 H 0.05 -0.11 -0.16 -0.55 8.53 7.77 2j61A1 ASN 176 HA 0.06 0.24 0.86 -0.75 4.76 5.16 2j61A1 ASN 176 HB2 0.02 -0.15 0.14 -0.04 2.88 2.84 2j61A1 ASN 176 HB3 0.02 0.12 -0.01 -0.04 2.79 2.87 2j61A1 ASN 176 HD21 0.00 0.06 -0.04 -0.04 7.03 7.01 2j61A1 ASN 176 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.61 2j61A1 TYR 177 H 0.16 0.20 0.02 -0.55 8.29 8.13 2j61A1 TYR 177 HA -0.01 0.13 0.52 -0.75 4.56 4.45 2j61A1 TYR 177 HB2 -0.02 0.00 0.08 -0.04 3.06 3.08 2j61A1 TYR 177 HB3 0.00 0.00 0.11 -0.04 2.98 3.06 2j61A1 TYR 177 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 2j61A1 TYR 177 HE2 -0.09 -0.07 -0.04 -0.04 6.85 6.62 2j61A1 GLN 178 H -0.65 0.63 0.43 -0.55 8.47 8.33 2j61A1 GLN 178 HA -0.35 0.07 0.57 -0.75 4.36 3.89 2j61A1 GLN 178 HB2 -0.27 -0.05 -0.01 -0.04 2.15 1.77 2j61A1 GLN 178 HB3 -0.26 -0.06 -0.02 -0.04 2.02 1.64 2j61A1 GLN 178 HG2 -0.09 0.11 0.04 -0.04 2.40 2.42 2j61A1 GLN 178 HG3 -0.04 0.02 -0.43 -0.04 2.39 1.90 2j61A1 GLN 178 HE21 0.07 0.25 -0.03 -0.04 6.97 7.22 2j61A1 GLN 178 HE22 0.16 -0.12 -0.11 -0.04 7.69 7.57 2j61A1 PHE 179 H -0.45 0.03 0.27 -0.55 8.34 7.64 2j61A1 PHE 179 HA -0.49 0.36 0.92 -0.75 4.62 4.66 2j61A1 PHE 179 HB2 -0.23 0.09 0.24 -0.04 3.15 3.20 2j61A1 PHE 179 HB3 -0.35 -0.01 -0.05 -0.04 3.06 2.62 2j61A1 PHE 179 HD2 -0.13 0.03 -0.14 -0.04 7.28 7.00 2j61A1 PHE 179 HE2 -0.04 0.06 -0.12 -0.04 7.38 7.24 2j61A1 PHE 179 HZ -0.03 0.06 -0.06 -0.04 7.32 7.25 2j61A1 ALA 180 H -0.03 0.53 0.41 -0.55 8.40 8.76 2j61A1 ALA 180 HA -0.28 0.13 0.71 -0.75 4.34 4.15 2j61A1 ALA 180 HB3 0.27 -0.00 -0.01 -0.04 1.41 1.63 2j61A1 LYS 181 H -0.57 0.63 0.42 -0.55 8.42 8.35 2j61A1 LYS 181 HA 0.09 0.30 1.18 -0.75 4.32 5.13 2j61A1 LYS 181 HB2 0.19 -0.07 -0.11 -0.04 1.87 1.84 2j61A1 LYS 181 HB3 -0.08 -0.13 0.12 -0.04 1.79 1.66 2j61A1 LYS 181 HG2 0.10 0.07 -0.06 -0.04 1.46 1.53 2j61A1 LYS 181 HG3 0.11 0.08 0.11 -0.04 1.46 1.72 2j61A1 LYS 181 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 2j61A1 LYS 181 HD3 0.10 -0.06 -0.08 -0.04 1.68 1.60 2j61A1 LYS 181 HE2 0.10 -0.01 -0.07 -0.04 2.99 2.96 2j61A1 LYS 181 HE3 0.21 0.06 -0.06 -0.04 2.99 3.16 2j61A1 TYR 182 H 0.29 0.64 0.39 -0.55 8.29 9.05 2j61A1 TYR 182 HA 0.08 0.28 0.85 -0.75 4.56 5.01 2j61A1 TYR 182 HB2 0.18 0.05 0.03 -0.04 3.06 3.28 2j61A1 TYR 182 HB3 0.18 -0.01 -0.12 -0.04 2.98 2.99 2j61A1 TYR 182 HD2 0.22 0.12 -0.27 -0.04 7.15 7.18 2j61A1 TYR 182 HE2 0.42 -0.02 -0.14 -0.04 6.85 7.07 2j61A1 ARG 183 H 0.21 0.11 0.23 -0.55 8.46 8.46 2j61A1 ARG 183 HA 0.12 0.11 0.26 -0.75 4.34 4.08 2j61A1 ARG 183 HB2 0.10 -0.22 0.21 -0.04 1.90 1.95 2j61A1 ARG 183 HB3 0.08 0.04 0.03 -0.04 1.80 1.90 2j61A1 ARG 183 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.66 2j61A1 ARG 183 HG3 0.06 0.13 0.05 -0.04 1.67 1.88 2j61A1 ARG 183 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 2j61A1 ARG 183 HD3 0.05 -0.01 0.03 -0.04 3.22 3.24 2j61A1 SER 184 H 0.18 -0.07 0.17 -0.55 8.46 8.19 2j61A1 SER 184 HA 0.13 0.27 0.24 -0.75 4.49 4.38 2j61A1 SER 184 HB2 0.06 0.08 0.08 -0.04 3.95 4.13 2j61A1 SER 184 HB3 0.07 -0.02 -0.12 -0.04 3.93 3.82 2j61A1 PHE 185 H 0.18 0.60 0.23 -0.55 8.34 8.80 2j61A1 PHE 185 HA -0.05 0.00 0.62 -0.75 4.62 4.44 2j61A1 PHE 185 HB2 0.03 -0.10 -0.09 -0.04 3.15 2.95 2j61A1 PHE 185 HB3 0.07 0.18 -0.13 -0.04 3.06 3.13 2j61A1 PHE 185 HD2 -0.09 -0.01 -0.14 -0.04 7.28 7.00 2j61A1 PHE 185 HE2 -0.36 -0.02 -0.14 -0.04 7.38 6.82 2j61A1 PHE 185 HZ -0.18 -0.03 -0.14 -0.04 7.32 6.93 2j61A1 ARG 186 H -0.54 0.35 0.23 -0.55 8.46 7.95 2j61A1 ARG 186 HA -0.22 0.17 0.67 -0.75 4.34 4.21 2j61A1 ARG 186 HB2 -0.09 -0.05 0.00 -0.04 1.90 1.72 2j61A1 ARG 186 HB3 -0.07 0.37 0.17 -0.04 1.80 2.23 2j61A1 ARG 186 HG2 -0.10 -0.05 -0.12 -0.04 1.67 1.35 2j61A1 ARG 186 HG3 -0.07 -0.04 -0.06 -0.04 1.67 1.46 2j61A1 ARG 186 HD2 -0.01 0.10 -0.05 -0.04 3.22 3.23 2j61A1 ARG 186 HD3 -0.01 -0.14 -0.11 -0.04 3.22 2.92 2j61A1 VAL 187 H -0.09 0.26 0.03 -0.55 8.24 7.89 2j61A1 VAL 187 HA -0.13 0.20 0.49 -0.75 4.13 3.93 2j61A1 VAL 187 HB -0.09 0.13 -0.05 -0.04 2.12 2.08 2j61A1 VAL 187 HG13 -0.41 0.01 -0.44 -0.04 0.97 0.08 2j61A1 VAL 187 HG23 0.21 -0.02 -0.21 -0.04 0.95 0.88 2j61A1 ALA 188 H 0.03 0.52 0.01 -0.55 8.40 8.42 2j61A1 ALA 188 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 2j61A1 ALA 188 HB3 0.02 -0.08 0.06 -0.04 1.41 1.37 2j61A1 ASP 189 H -0.36 0.09 0.14 -0.55 8.40 7.73 2j61A1 ASP 189 HA -0.53 0.17 0.58 -0.75 4.63 4.10 2j61A1 ASP 189 HB2 -0.20 -0.03 0.13 -0.04 2.71 2.57 2j61A1 ASP 189 HB3 -0.45 0.14 0.14 -0.04 2.70 2.49 2j61A1 GLU 190 H -0.24 0.17 0.08 -0.55 8.60 8.07 2j61A1 GLU 190 HA -1.20 0.11 0.22 -0.75 4.29 2.66 2j61A1 GLU 190 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2j61A1 GLU 190 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.98 2j61A1 GLU 190 HG2 0.17 0.04 -0.22 -0.04 2.34 2.28 2j61A1 GLU 190 HG3 0.57 0.02 -0.03 -0.04 2.34 2.86 2j61A1 ALA 191 H -0.09 0.07 -0.14 -0.55 8.40 7.70 2j61A1 ALA 191 HA -0.04 0.09 0.44 -0.75 4.34 4.08 2j61A1 ALA 191 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 2j61A1 GLU 192 H -0.08 0.07 -0.21 -0.55 8.60 7.83 2j61A1 GLU 192 HA -0.00 0.15 0.50 -0.75 4.29 4.19 2j61A1 GLU 192 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.07 2j61A1 GLU 192 HB3 0.01 0.05 0.18 -0.04 1.99 2.18 2j61A1 GLU 192 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 2j61A1 GLU 192 HG3 -0.03 -0.09 0.02 -0.04 2.34 2.20 2j61A1 LYS 193 H -0.02 0.53 -1.18 -0.55 8.42 7.19 2j61A1 LYS 193 HA 0.25 0.13 0.30 -0.75 4.32 4.24 2j61A1 LYS 193 HB2 0.12 0.06 -0.49 -0.04 1.87 1.52 2j61A1 LYS 193 HB3 0.29 -0.18 0.21 -0.04 1.79 2.06 2j61A1 LYS 193 HG2 0.04 0.02 0.01 -0.04 1.46 1.48 2j61A1 LYS 193 HG3 0.11 -0.03 0.06 -0.04 1.46 1.56 2j61A1 LYS 193 HD2 0.14 -0.04 0.10 -0.04 1.69 1.84 2j61A1 LYS 193 HD3 0.06 0.26 0.16 -0.04 1.68 2.12 2j61A1 LYS 193 HE2 -0.31 -0.04 0.04 -0.04 2.99 2.63 2j61A1 LYS 193 HE3 -0.12 0.01 0.05 -0.04 2.99 2.89 2j61A1 TYR 194 H -0.17 0.41 -0.61 -0.55 8.29 7.37 2j61A1 TYR 194 HA 0.07 0.45 0.02 -0.75 4.56 4.35 2j61A1 TYR 194 HB2 0.16 0.07 0.18 -0.04 3.06 3.42 2j61A1 TYR 194 HB3 0.11 -0.03 0.06 -0.04 2.98 3.09 2j61A1 TYR 194 HD2 -0.12 0.28 -0.17 -0.04 7.15 7.10 2j61A1 TYR 194 HE2 -0.26 -0.03 -0.16 -0.04 6.85 6.36 2j61A1 ASN 195 H 0.14 0.25 -0.24 -0.55 8.53 8.14 2j61A1 ASN 195 HA 0.26 0.20 0.33 -0.75 4.76 4.79 2j61A1 ASN 195 HB2 0.10 0.23 0.07 -0.04 2.88 3.24 2j61A1 ASN 195 HB3 0.05 -0.17 0.04 -0.04 2.79 2.66 2j61A1 ASN 195 HD21 0.06 0.55 -0.57 -0.04 7.03 7.03 2j61A1 ASN 195 HD22 0.12 -0.12 -0.46 -0.04 7.74 7.24 2j61A1 LEU 196 H -0.02 0.71 0.27 -0.55 8.37 8.77 2j61A1 LEU 196 HA -0.55 0.14 0.74 -0.75 4.35 3.93 2j61A1 LEU 196 HB2 -2.22 0.01 0.14 -0.04 1.64 -0.47 2j61A1 LEU 196 HB3 -0.56 0.07 0.26 -0.04 1.64 1.37 2j61A1 LEU 196 HG -0.45 -0.12 -0.24 -0.04 1.64 0.79 2j61A1 LEU 196 HD13 -0.97 0.00 -0.02 -0.04 0.93 -0.10 2j61A1 LEU 196 HD23 -0.39 0.02 -0.16 -0.04 0.89 0.33 2j61A1 VAL 197 H -0.42 0.55 0.20 -0.55 8.24 8.02 2j61A1 VAL 197 HA -0.13 0.07 0.81 -0.75 4.13 4.12 2j61A1 VAL 197 HB -0.12 -0.03 0.08 -0.04 2.12 2.00 2j61A1 VAL 197 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 2j61A1 VAL 197 HG23 -0.09 0.05 -0.38 -0.04 0.95 0.50 2j61A1 LEU 198 H -0.09 0.15 0.11 -0.55 8.37 7.99 2j61A1 LEU 198 HA -0.06 0.17 0.68 -0.75 4.35 4.39 2j61A1 LEU 198 HB2 -0.17 -0.04 -0.05 -0.04 1.64 1.34 2j61A1 LEU 198 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 2j61A1 LEU 198 HG 0.10 0.00 -0.10 -0.04 1.64 1.60 2j61A1 LEU 198 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 2j61A1 LEU 198 HD23 -0.23 -0.01 -0.20 -0.04 0.89 0.41 2j61A1 GLY 199 H 0.12 0.54 0.17 -0.55 8.43 8.72 2j61A1 GLY 199 HA2 0.08 0.20 0.57 -0.51 4.01 4.35 2j61A1 GLY 199 HA3 0.12 -0.13 0.46 -0.51 4.01 3.94 2j61A1 ALA 200 H 0.15 0.06 0.22 -0.55 8.40 8.28 2j61A1 ALA 200 HA 0.21 0.21 0.86 -0.75 4.34 4.86 2j61A1 ALA 200 HB3 0.10 0.05 0.06 -0.04 1.41 1.58 2j61A1 PHE 201 H 0.35 0.13 0.20 -0.55 8.34 8.47 2j61A1 PHE 201 HA -0.47 0.01 0.55 -0.75 4.62 3.96 2j61A1 PHE 201 HB2 0.01 -0.06 0.19 -0.04 3.15 3.25 2j61A1 PHE 201 HB3 -0.03 0.07 0.09 -0.04 3.06 3.14 2j61A1 PHE 201 HD2 -0.62 0.02 -0.10 -0.04 7.28 6.54 2j61A1 PHE 201 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.14 2j61A1 PHE 201 HZ -0.06 0.06 -0.29 -0.04 7.32 6.98 2j61A1 VAL 202 H -0.59 1.38 0.75 -0.55 8.24 9.24 2j61A1 VAL 202 HA -0.10 0.16 1.00 -0.75 4.13 4.44 2j61A1 VAL 202 HB -0.15 -0.04 0.05 -0.04 2.12 1.93 2j61A1 VAL 202 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 2j61A1 VAL 202 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 2j61A1 GLU 203 H -0.73 0.29 0.39 -0.55 8.60 8.01 2j61A1 GLU 203 HA -0.31 0.10 0.27 -0.75 4.29 3.59 2j61A1 GLU 203 HB2 -0.09 -0.18 0.17 -0.04 2.09 1.95 2j61A1 GLU 203 HB3 -0.07 0.16 0.28 -0.04 1.99 2.32 2j61A1 GLU 203 HG2 -0.03 0.16 -0.28 -0.04 2.34 2.15 2j61A1 GLU 203 HG3 -0.06 -0.13 -0.31 -0.04 2.34 1.80 2j61A1 GLY 204 H -0.27 0.18 0.09 -0.55 8.43 7.89 2j61A1 GLY 204 HA2 -1.93 -0.01 0.33 -0.51 4.01 1.89 2j61A1 GLY 204 HA3 -0.84 0.12 0.76 -0.51 4.01 3.54 2j61A1 SER 205 H -0.76 0.06 0.25 -0.55 8.46 7.46 2j61A1 SER 205 HA -0.12 0.11 0.33 -0.75 4.49 4.05 2j61A1 SER 205 HB2 -0.09 0.11 0.14 -0.04 3.95 4.07 2j61A1 SER 205 HB3 -0.09 0.03 0.17 -0.04 3.93 4.00 2j61A1 ALA 206 H -0.23 0.44 -0.20 -0.55 8.40 7.86 2j61A1 ALA 206 HA 0.04 0.20 0.58 -0.75 4.34 4.41 2j61A1 ALA 206 HB3 -0.26 -0.05 -0.12 -0.04 1.41 0.94 2j61A1 GLY 207 H 0.14 0.24 -0.22 -0.55 8.43 8.05 2j61A1 GLY 207 HA2 0.13 0.06 0.26 -0.51 4.01 3.95 2j61A1 GLY 207 HA3 0.08 0.16 0.33 -0.51 4.01 4.08 2j61A1 ASP 208 H -0.42 0.20 0.11 -0.55 8.40 7.74 2j61A1 ASP 208 HA -0.16 0.04 0.64 -0.75 4.63 4.39 2j61A1 ASP 208 HB2 -1.39 0.09 0.14 -0.04 2.71 1.51 2j61A1 ASP 208 HB3 -0.36 0.07 0.19 -0.04 2.70 2.56 2j61A1 SER 209 H 0.00 0.23 0.11 -0.55 8.46 8.26 2j61A1 SER 209 HA -0.40 0.19 0.78 -0.75 4.49 4.31 2j61A1 SER 209 HB2 -2.99 0.14 -0.15 -0.04 3.95 0.90 2j61A1 SER 209 HB3 -1.71 0.00 0.07 -0.04 3.93 2.25 2j61A1 LEU 210 H 0.13 -0.05 0.08 -0.55 8.37 7.98 2j61A1 LEU 210 HA 0.17 0.23 0.69 -0.75 4.35 4.67 2j61A1 LEU 210 HB2 0.51 0.01 -0.05 -0.04 1.64 2.07 2j61A1 LEU 210 HB3 -0.10 0.02 -0.05 -0.04 1.64 1.47 2j61A1 LEU 210 HG 0.03 0.00 0.02 -0.04 1.64 1.66 2j61A1 LEU 210 HD13 0.41 0.01 0.06 -0.04 0.93 1.37 2j61A1 LEU 210 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.62 2j61A1 THR 211 H 0.22 -0.01 0.04 -0.55 8.28 7.97 2j61A1 THR 211 HA 0.15 0.18 0.50 -0.75 4.39 4.46 2j61A1 THR 211 HB 0.09 0.03 0.06 -0.04 4.32 4.46 2j61A1 THR 211 HG23 0.12 0.06 0.05 -0.04 1.22 1.40 2j61A1 PHE 212 H 0.21 0.02 -0.27 -0.55 8.34 7.74 2j61A1 PHE 212 HA -0.02 0.09 0.23 -0.75 4.62 4.17 2j61A1 PHE 212 HB2 -0.04 -0.00 0.01 -0.04 3.15 3.08 2j61A1 PHE 212 HB3 -0.04 -0.08 -0.11 -0.04 3.06 2.80 2j61A1 PHE 212 HD2 -0.33 0.02 -0.20 -0.04 7.28 6.74 2j61A1 PHE 212 HE2 -0.04 -0.05 -0.15 -0.04 7.38 7.10 2j61A1 PHE 212 HZ 0.01 0.07 -0.15 -0.04 7.32 7.21 2j61A1 HIS 213 H 0.29 0.16 -0.97 -0.55 8.41 7.34 2j61A1 HIS 213 HA 0.25 0.08 0.24 -0.75 4.63 4.44 2j61A1 HIS 213 HB2 0.19 0.06 0.07 -0.04 3.26 3.54 2j61A1 HIS 213 HB3 0.16 0.02 0.19 -0.04 3.20 3.53 2j61A1 HIS 213 HD2 0.35 -0.02 -0.03 -0.04 6.97 7.23 2j61A1 HIS 213 HE1 0.66 0.13 0.14 -0.04 7.75 8.63 2j61A1 ASN 214 H 0.05 0.76 -0.10 -0.55 8.53 8.69 2j61A1 ASN 214 HA -0.06 -0.11 0.35 -0.75 4.76 4.19 2j61A1 ASN 214 HB2 0.02 -0.02 0.22 -0.04 2.88 3.06 2j61A1 ASN 214 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 2j61A1 ASN 214 HD21 0.00 0.22 0.18 -0.04 7.03 7.38 2j61A1 ASN 214 HD22 0.03 -0.02 0.11 -0.04 7.74 7.82 2j61A1 ASN 215 H -0.08 0.22 0.24 -0.55 8.53 8.36 2j61A1 ASN 215 HA -0.03 0.17 0.42 -0.75 4.76 4.57 2j61A1 ASN 215 HB2 -0.02 -0.08 -0.07 -0.04 2.88 2.67 2j61A1 ASN 215 HB3 -0.01 0.20 0.18 -0.04 2.79 3.12 2j61A1 ASN 215 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 2j61A1 ASN 215 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2j61A1 GLN 216 H 0.04 0.26 0.01 -0.55 8.47 8.24 2j61A1 GLN 216 HA 0.12 0.10 0.93 -0.75 4.36 4.77 2j61A1 GLN 216 HB2 0.18 0.12 -0.05 -0.04 2.15 2.35 2j61A1 GLN 216 HB3 0.33 -0.00 -0.02 -0.04 2.02 2.28 2j61A1 GLN 216 HG2 0.23 -0.11 -0.32 -0.04 2.40 2.16 2j61A1 GLN 216 HG3 0.27 0.01 -0.37 -0.04 2.39 2.25 2j61A1 GLN 216 HE21 0.11 -0.03 0.08 -0.04 6.97 7.09 2j61A1 GLN 216 HE22 0.17 0.11 0.06 -0.04 7.69 7.99 2j61A1 SER 217 H 0.18 0.13 0.15 -0.55 8.46 8.37 2j61A1 SER 217 HA 0.30 0.06 0.42 -0.75 4.49 4.52 2j61A1 SER 217 HB2 0.18 0.04 0.14 -0.04 3.95 4.26 2j61A1 SER 217 HB3 0.25 0.01 -0.13 -0.04 3.93 4.02 2j61A1 PHE 218 H 0.53 0.55 0.19 -0.55 8.34 9.06 2j61A1 PHE 218 HA -0.07 0.15 0.98 -0.75 4.62 4.92 2j61A1 PHE 218 HB2 0.05 0.19 0.03 -0.04 3.15 3.38 2j61A1 PHE 218 HB3 0.09 -0.01 0.08 -0.04 3.06 3.18 2j61A1 PHE 218 HD2 -1.78 -0.01 -0.22 -0.04 7.28 5.24 2j61A1 PHE 218 HE2 -1.41 -0.06 -0.11 -0.04 7.38 5.76 2j61A1 PHE 218 HZ -1.07 -0.00 -0.21 -0.04 7.32 6.00 2j61A1 SER 219 H -0.57 0.63 0.39 -0.55 8.46 8.37 2j61A1 SER 219 HA 0.32 0.34 1.12 -0.75 4.49 5.51 2j61A1 SER 219 HB2 0.14 -0.16 0.02 -0.04 3.95 3.91 2j61A1 SER 219 HB3 0.11 0.14 0.34 -0.04 3.93 4.48 2j61A1 THR 220 H 0.18 0.44 0.32 -0.55 8.28 8.67 2j61A1 THR 220 HA -0.07 0.23 0.55 -0.75 4.39 4.34 2j61A1 THR 220 HB -0.05 0.27 0.23 -0.04 4.32 4.72 2j61A1 THR 220 HG23 -0.07 0.04 -0.25 -0.04 1.22 0.90 2j61A1 LYS 221 H -0.11 0.39 0.07 -0.55 8.42 8.22 2j61A1 LYS 221 HA -0.02 -0.04 0.16 -0.75 4.32 3.66 2j61A1 LYS 221 HB2 -0.15 0.06 0.03 -0.04 1.87 1.77 2j61A1 LYS 221 HB3 -0.43 0.09 -0.01 -0.04 1.79 1.41 2j61A1 LYS 221 HG2 -0.22 -0.08 -0.28 -0.04 1.46 0.83 2j61A1 LYS 221 HG3 -0.11 0.03 -0.63 -0.04 1.46 0.70 2j61A1 LYS 221 HD2 -0.15 0.01 -0.09 -0.04 1.69 1.42 2j61A1 LYS 221 HD3 -0.80 0.06 -0.10 -0.04 1.68 0.79 2j61A1 LYS 221 HE2 -0.50 0.05 -0.27 -0.04 2.99 2.22 2j61A1 LYS 221 HE3 -0.18 -0.13 -0.11 -0.04 2.99 2.52 2j61A1 ASP 222 H 0.04 -0.08 -0.82 -0.55 8.40 6.99 2j61A1 ASP 222 HA 0.00 0.28 0.95 -0.75 4.63 5.10 2j61A1 ASP 222 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 2j61A1 ASP 222 HB3 -0.01 -0.03 -0.19 -0.04 2.70 2.43 2j61A1 GLN 223 H 0.08 0.63 0.04 -0.55 8.47 8.67 2j61A1 GLN 223 HA -0.04 0.16 0.54 -0.75 4.36 4.26 2j61A1 GLN 223 HB2 0.25 -0.21 -0.03 -0.04 2.15 2.11 2j61A1 GLN 223 HB3 -0.06 0.08 0.18 -0.04 2.02 2.17 2j61A1 GLN 223 HG2 -0.17 0.17 0.30 -0.04 2.40 2.66 2j61A1 GLN 223 HG3 -0.28 -0.10 0.02 -0.04 2.39 1.99 2j61A1 GLN 223 HE21 -0.45 0.03 0.01 -0.04 6.97 6.52 2j61A1 GLN 223 HE22 -0.32 0.00 0.04 -0.04 7.69 7.37 2j61A1 ASP 224 H -0.02 0.22 0.04 -0.55 8.40 8.10 2j61A1 ASP 224 HA 0.04 -0.05 0.52 -0.75 4.63 4.40 2j61A1 ASP 224 HB2 -0.00 -0.06 0.05 -0.04 2.71 2.66 2j61A1 ASP 224 HB3 -0.01 0.07 0.19 -0.04 2.70 2.91 2j61A1 ASN 225 H 0.09 0.12 0.20 -0.55 8.53 8.40 2j61A1 ASN 225 HA 0.04 0.23 0.83 -0.75 4.76 5.11 2j61A1 ASN 225 HB2 0.15 0.01 -0.02 -0.04 2.88 2.98 2j61A1 ASN 225 HB3 0.09 -0.00 0.18 -0.04 2.79 3.01 2j61A1 ASN 225 HD21 -0.11 -0.06 -0.13 -0.04 7.03 6.69 2j61A1 ASN 225 HD22 -0.02 0.12 0.03 -0.04 7.74 7.83 2j61A1 ASP 226 H 0.07 -0.04 -0.02 -0.55 8.40 7.85 2j61A1 ASP 226 HA 0.14 0.35 1.05 -0.75 4.63 5.42 2j61A1 ASP 226 HB2 0.17 0.42 0.09 -0.04 2.71 3.35 2j61A1 ASP 226 HB3 0.15 -0.23 0.09 -0.04 2.70 2.67 2j61A1 LEU 227 H 0.12 0.25 0.23 -0.55 8.37 8.41 2j61A1 LEU 227 HA 0.05 0.13 0.69 -0.75 4.35 4.47 2j61A1 LEU 227 HB2 0.07 -0.06 0.18 -0.04 1.64 1.79 2j61A1 LEU 227 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 2j61A1 LEU 227 HG 0.09 0.02 0.16 -0.04 1.64 1.87 2j61A1 LEU 227 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2j61A1 LEU 227 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 2j61A1 ASN 228 H 0.04 0.47 -0.43 -0.55 8.53 8.06 2j61A1 ASN 228 HA 0.04 0.07 0.34 -0.75 4.76 4.45 2j61A1 ASN 228 HB2 0.06 0.04 0.09 -0.04 2.88 3.03 2j61A1 ASN 228 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.69 2j61A1 ASN 228 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 2j61A1 ASN 228 HD22 0.05 0.04 -0.06 -0.04 7.74 7.72 2j61A1 THR 229 H 0.01 0.10 0.05 -0.55 8.28 7.88 2j61A1 THR 229 HA 0.00 0.08 0.35 -0.75 4.39 4.07 2j61A1 THR 229 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 2j61A1 THR 229 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 2j61A1 GLY 230 H -0.03 -0.03 -0.16 -0.55 8.43 7.66 2j61A1 GLY 230 HA2 -0.03 0.14 0.47 -0.51 4.01 4.08 2j61A1 GLY 230 HA3 -0.06 -0.03 0.24 -0.51 4.01 3.66 2j61A1 ASN 231 H -0.07 0.14 0.04 -0.55 8.53 8.09 2j61A1 ASN 231 HA -0.06 0.19 0.64 -0.75 4.76 4.78 2j61A1 ASN 231 HB2 -0.04 0.12 0.10 -0.04 2.88 3.02 2j61A1 ASN 231 HB3 -0.06 -0.06 0.20 -0.04 2.79 2.82 2j61A1 ASN 231 HD21 -0.01 0.04 -0.11 -0.04 7.03 6.91 2j61A1 ASN 231 HD22 -0.01 0.12 0.03 -0.04 7.74 7.83 2j61A1 CYS 232 H -0.12 0.33 0.01 -0.55 8.50 8.17 2j61A1 CYS 232 HA -0.36 0.07 0.10 -0.75 4.58 3.64 2j61A1 CYS 232 HB2 -0.38 -0.04 -0.01 -0.04 2.97 2.50 2j61A1 CYS 232 HB3 -0.81 0.02 -0.22 -0.04 2.97 1.93 2j61A1 ALA 233 H -0.36 0.10 -0.27 -0.55 8.40 7.32 2j61A1 ALA 233 HA -0.02 0.04 0.26 -0.75 4.34 3.88 2j61A1 ALA 233 HB3 0.07 0.04 -0.25 -0.04 1.41 1.24 2j61A1 VAL 234 H -0.04 0.04 -0.26 -0.55 8.24 7.44 2j61A1 VAL 234 HA 0.19 0.05 0.42 -0.75 4.13 4.03 2j61A1 VAL 234 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 2j61A1 VAL 234 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 2j61A1 VAL 234 HG23 0.06 -0.02 0.07 -0.04 0.95 1.02 2j61A1 MET 235 H -0.24 0.46 -0.27 -0.55 8.47 7.87 2j61A1 MET 235 HA -0.17 0.12 0.52 -0.75 4.52 4.24 2j61A1 MET 235 HB2 -1.01 0.02 -0.14 -0.04 2.15 0.98 2j61A1 MET 235 HB3 -0.36 -0.02 0.03 -0.04 2.03 1.64 2j61A1 MET 235 HG2 -0.19 -0.05 -0.09 -0.04 2.63 2.25 2j61A1 MET 235 HG3 -0.28 0.36 -0.13 -0.04 2.56 2.47 2j61A1 MET 235 HE3 -0.17 -0.08 -0.77 -0.04 2.10 1.05 2j61A1 PHE 236 H -0.19 0.41 -0.05 -0.55 8.34 7.95 2j61A1 PHE 236 HA -0.02 0.18 0.77 -0.75 4.62 4.79 2j61A1 PHE 236 HB2 0.00 -0.08 -0.15 -0.04 3.15 2.87 2j61A1 PHE 236 HB3 0.10 0.14 -0.01 -0.04 3.06 3.24 2j61A1 PHE 236 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.13 2j61A1 PHE 236 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 2j61A1 PHE 236 HZ 0.07 -0.04 -0.09 -0.04 7.32 7.22 2j61A1 GLN 237 H 0.09 0.60 0.07 -0.55 8.47 8.68 2j61A1 GLN 237 HA 0.18 0.02 0.28 -0.75 4.36 4.09 2j61A1 GLN 237 HB2 0.00 -0.05 -0.67 -0.04 2.15 1.39 2j61A1 GLN 237 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.99 2j61A1 GLN 237 HG2 -0.46 -0.07 -0.02 -0.04 2.40 1.80 2j61A1 GLN 237 HG3 -0.52 0.04 -0.01 -0.04 2.39 1.86 2j61A1 GLN 237 HE21 -0.08 -0.06 -0.02 -0.04 6.97 6.76 2j61A1 GLN 237 HE22 -0.14 0.17 0.00 -0.04 7.69 7.68 2j61A1 GLY 238 H 0.30 0.06 0.09 -0.55 8.43 8.34 2j61A1 GLY 238 HA2 0.22 0.39 0.55 -0.51 4.01 4.66 2j61A1 GLY 238 HA3 0.16 -0.02 -0.00 -0.51 4.01 3.64 2j61A1 ALA 239 H -0.03 0.43 0.09 -0.55 8.40 8.35 2j61A1 ALA 239 HA -0.28 0.10 0.68 -0.75 4.34 4.08 2j61A1 ALA 239 HB3 -0.69 0.03 0.08 -0.04 1.41 0.79 2j61A1 TRP 240 H -1.23 0.52 0.34 -0.55 7.97 7.05 2j61A1 TRP 240 HA -0.90 0.09 0.47 -0.75 4.62 3.52 2j61A1 TRP 240 HB2 -1.13 0.06 -0.56 -0.04 3.23 1.57 2j61A1 TRP 240 HB3 -1.79 -0.03 -0.25 -0.04 3.23 1.12 2j61A1 TRP 240 HD1 -0.73 0.04 -0.12 -0.04 7.22 6.38 2j61A1 TRP 240 HE1 -0.56 -0.05 0.03 -0.04 10.20 9.57 2j61A1 TRP 240 HE3 -0.33 0.33 0.17 -0.04 7.59 7.72 2j61A1 TRP 240 HZ2 0.30 0.01 -0.02 -0.04 7.44 7.70 2j61A1 TRP 240 HZ3 0.15 0.06 -0.06 -0.04 7.13 7.24 2j61A1 TRP 240 HH2 0.39 0.04 -0.04 -0.04 7.19 7.53 2j61A1 TRP 241 H -1.23 0.13 0.11 -0.55 7.97 6.43 2j61A1 TRP 241 HA -0.06 0.47 0.91 -0.75 4.62 5.19 2j61A1 TRP 241 HB2 -0.46 -0.14 0.26 -0.04 3.23 2.86 2j61A1 TRP 241 HB3 0.00 0.17 0.24 -0.04 3.23 3.59 2j61A1 TRP 241 HD1 0.16 0.31 -0.29 -0.04 7.22 7.37 2j61A1 TRP 241 HE1 0.07 0.35 -0.04 -0.04 10.20 10.54 2j61A1 TRP 241 HE3 -1.56 -0.06 0.06 -0.04 7.59 5.99 2j61A1 TRP 241 HZ2 -0.04 0.04 -0.09 -0.04 7.44 7.31 2j61A1 TRP 241 HZ3 -0.55 -0.06 -0.03 -0.04 7.13 6.45 2j61A1 TRP 241 HH2 0.34 -0.01 -0.08 -0.04 7.19 7.40 2j61A1 TYR 242 H 0.21 0.22 -0.20 -0.55 8.29 7.97 2j61A1 TYR 242 HA 0.63 0.13 0.24 -0.75 4.56 4.80 2j61A1 TYR 242 HB2 0.13 -0.04 0.02 -0.04 3.06 3.13 2j61A1 TYR 242 HB3 0.23 0.01 -0.17 -0.04 2.98 3.01 2j61A1 TYR 242 HD2 0.24 0.11 -0.28 -0.04 7.15 7.19 2j61A1 TYR 242 HE2 0.13 0.04 -0.38 -0.04 6.85 6.60 2j61A1 LYS 243 H 0.50 0.23 0.15 -0.55 8.42 8.75 2j61A1 LYS 243 HA 0.20 0.08 0.73 -0.75 4.32 4.58 2j61A1 LYS 243 HB2 0.39 -0.42 0.11 -0.04 1.87 1.91 2j61A1 LYS 243 HB3 0.11 0.07 0.08 -0.04 1.79 2.00 2j61A1 LYS 243 HG2 0.18 0.02 0.05 -0.04 1.46 1.66 2j61A1 LYS 243 HG3 -0.21 0.07 -0.01 -0.04 1.46 1.27 2j61A1 LYS 243 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2j61A1 LYS 243 HD3 0.14 -0.03 -0.10 -0.04 1.68 1.65 2j61A1 LYS 243 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 2j61A1 LYS 243 HE3 -0.16 0.04 0.01 -0.04 2.99 2.84 2j61A1 ASN 244 H 0.37 0.09 -0.17 -0.55 8.53 8.27 2j61A1 ASN 244 HA 0.16 0.08 0.63 -0.75 4.76 4.87 2j61A1 ASN 244 HB2 0.12 0.27 -0.32 -0.04 2.88 2.91 2j61A1 ASN 244 HB3 0.17 -0.04 0.09 -0.04 2.79 2.97 2j61A1 ASN 244 HD21 0.06 -0.08 0.04 -0.04 7.03 7.01 2j61A1 ASN 244 HD22 0.08 -0.00 0.05 -0.04 7.74 7.83 2j61A1 CYS 245 H 0.12 0.09 0.08 -0.55 8.50 8.24 2j61A1 CYS 245 HA 0.28 0.14 -0.11 -0.75 4.58 4.13 2j61A1 CYS 245 HB2 0.41 0.09 0.03 -0.04 2.97 3.45 2j61A1 CYS 245 HB3 0.33 -0.00 -0.20 -0.04 2.97 3.06 2j61A1 HIS 246 H -0.04 0.24 0.13 -0.55 8.41 8.19 2j61A1 HIS 246 HA 0.21 0.09 0.50 -0.75 4.63 4.68 2j61A1 HIS 246 HB2 0.53 0.12 0.15 -0.04 3.26 4.01 2j61A1 HIS 246 HB3 0.68 -0.02 -0.59 -0.04 3.20 3.23 2j61A1 HIS 246 HD2 0.33 -0.06 -0.24 -0.04 6.97 6.95 2j61A1 HIS 246 HE1 0.05 -0.06 -0.34 -0.04 7.75 7.36 2j61A1 THR 247 H 0.57 -0.02 0.23 -0.55 8.28 8.51 2j61A1 THR 247 HA -0.04 0.16 0.72 -0.75 4.39 4.48 2j61A1 THR 247 HB -0.21 -0.03 0.01 -0.04 4.32 4.05 2j61A1 THR 247 HG23 -0.30 0.04 -0.02 -0.04 1.22 0.90 2j61A1 SER 248 H 0.38 -0.06 0.27 -0.55 8.46 8.50 2j61A1 SER 248 HA -0.12 0.27 0.88 -0.75 4.49 4.77 2j61A1 SER 248 HB2 0.19 -0.05 0.16 -0.04 3.95 4.21 2j61A1 SER 248 HB3 -0.44 0.39 0.12 -0.04 3.93 3.96 2j61A1 ASN 249 H -0.41 0.69 0.19 -0.55 8.53 8.46 2j61A1 ASN 249 HA -1.47 0.07 0.59 -0.75 4.76 3.20 2j61A1 ASN 249 HB2 -1.75 -0.02 -0.37 -0.04 2.88 0.71 2j61A1 ASN 249 HB3 -0.46 -0.03 0.04 -0.04 2.79 2.29 2j61A1 ASN 249 HD21 0.01 0.28 0.01 -0.04 7.03 7.29 2j61A1 ASN 249 HD22 -0.11 0.16 0.05 -0.04 7.74 7.79 2j61A1 LEU 250 H -1.12 0.13 0.05 -0.55 8.37 6.88 2j61A1 LEU 250 HA -0.19 0.04 0.31 -0.75 4.35 3.75 2j61A1 LEU 250 HB2 -0.09 -0.03 0.06 -0.04 1.64 1.55 2j61A1 LEU 250 HB3 0.03 0.05 -0.08 -0.04 1.64 1.61 2j61A1 LEU 250 HG -0.06 0.02 -0.05 -0.04 1.64 1.51 2j61A1 LEU 250 HD13 0.05 -0.00 -0.22 -0.04 0.93 0.72 2j61A1 LEU 250 HD23 0.18 0.00 -0.08 -0.04 0.89 0.96 2j61A1 ASN 251 H -0.56 0.03 -0.30 -0.55 8.53 7.14 2j61A1 ASN 251 HA -0.05 0.23 1.03 -0.75 4.76 5.21 2j61A1 ASN 251 HB2 0.04 0.07 0.19 -0.04 2.88 3.14 2j61A1 ASN 251 HB3 0.34 0.07 0.22 -0.04 2.79 3.38 2j61A1 ASN 251 HD21 -0.54 -0.04 -0.06 -0.04 7.03 6.34 2j61A1 ASN 251 HD22 -0.06 0.03 -0.07 -0.04 7.74 7.60 2j61A1 GLY 252 H -0.18 0.59 -0.21 -0.55 8.43 8.09 2j61A1 GLY 252 HA2 0.05 0.32 0.59 -0.51 4.01 4.46 2j61A1 GLY 252 HA3 -0.06 0.23 0.08 -0.51 4.01 3.75 2j61A1 ARG 253 H -0.03 0.63 0.20 -0.55 8.46 8.71 2j61A1 ARG 253 HA 0.08 0.01 0.16 -0.75 4.34 3.84 2j61A1 ARG 253 HB2 -0.07 0.10 0.08 -0.04 1.90 1.97 2j61A1 ARG 253 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 2j61A1 ARG 253 HG2 0.03 -0.09 -0.02 -0.04 1.67 1.56 2j61A1 ARG 253 HG3 -0.05 0.21 0.07 -0.04 1.67 1.86 2j61A1 ARG 253 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.09 2j61A1 ARG 253 HD3 -0.18 -0.02 -0.01 -0.04 3.22 2.97 2j61A1 TYR 254 H 0.16 0.15 0.12 -0.55 8.29 8.16 2j61A1 TYR 254 HA -0.01 0.07 0.65 -0.75 4.56 4.51 2j61A1 TYR 254 HB2 0.04 0.00 0.16 -0.04 3.06 3.23 2j61A1 TYR 254 HB3 0.03 0.07 0.23 -0.04 2.98 3.27 2j61A1 TYR 254 HD2 0.03 0.06 -0.07 -0.04 7.15 7.13 2j61A1 TYR 254 HE2 0.13 0.06 -0.14 -0.04 6.85 6.85 2j61A1 LEU 255 H -0.27 0.10 0.10 -0.55 8.37 7.75 2j61A1 LEU 255 HA -0.10 0.21 0.66 -0.75 4.35 4.37 2j61A1 LEU 255 HB2 -0.44 -0.09 -0.11 -0.04 1.64 0.97 2j61A1 LEU 255 HB3 -0.23 0.07 0.03 -0.04 1.64 1.46 2j61A1 LEU 255 HG -0.24 0.00 -0.46 -0.04 1.64 0.90 2j61A1 LEU 255 HD13 -0.61 -0.02 -0.23 -0.04 0.93 0.02 2j61A1 LEU 255 HD23 -0.09 0.05 -0.19 -0.04 0.89 0.62 2j61A1 ARG 256 H -0.34 -0.05 -0.05 -0.55 8.46 7.47 2j61A1 ARG 256 HA -0.32 0.03 0.28 -0.75 4.34 3.58 2j61A1 ARG 256 HB2 -0.26 0.14 -0.24 -0.04 1.90 1.50 2j61A1 ARG 256 HB3 -0.52 -0.01 0.01 -0.04 1.80 1.25 2j61A1 ARG 256 HG2 0.16 -0.04 -0.18 -0.04 1.67 1.58 2j61A1 ARG 256 HG3 -0.01 0.04 -0.29 -0.04 1.67 1.37 2j61A1 ARG 256 HD2 0.05 0.02 -0.05 -0.04 3.22 3.19 2j61A1 ARG 256 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.07 2j61A1 GLY 257 H -0.42 0.33 0.09 -0.55 8.43 7.89 2j61A1 GLY 257 HA2 -1.71 -0.09 0.23 -0.51 4.01 1.94 2j61A1 GLY 257 HA3 -0.52 0.10 0.75 -0.51 4.01 3.83 2j61A1 THR 258 H -0.09 0.03 0.18 -0.55 8.28 7.85 2j61A1 THR 258 HA 0.04 0.19 0.55 -0.75 4.39 4.42 2j61A1 THR 258 HB -0.00 -0.00 0.02 -0.04 4.32 4.29 2j61A1 THR 258 HG23 0.04 -0.00 0.05 -0.04 1.22 1.26 2j61A1 HIS 259 H -0.21 0.73 0.41 -0.55 8.41 8.80 2j61A1 HIS 259 HA -0.04 0.05 0.34 -0.75 4.63 4.23 2j61A1 HIS 259 HB2 -0.03 -0.17 0.07 -0.04 3.26 3.10 2j61A1 HIS 259 HB3 -0.09 0.28 0.02 -0.04 3.20 3.37 2j61A1 HIS 259 HD2 -0.13 0.04 -0.33 -0.04 6.97 6.50 2j61A1 HIS 259 HE1 -0.05 -0.24 -0.17 -0.04 7.75 7.25 2j61A1 GLY 260 H 0.07 0.11 0.12 -0.55 8.43 8.18 2j61A1 GLY 260 HA2 0.02 0.11 0.61 -0.51 4.01 4.24 2j61A1 GLY 260 HA3 0.04 -0.01 0.31 -0.51 4.01 3.83 2j61A1 SER 261 H 0.13 -0.01 -0.03 -0.55 8.46 8.01 2j61A1 SER 261 HA 0.12 0.03 0.43 -0.75 4.49 4.33 2j61A1 SER 261 HB2 0.11 0.06 -0.07 -0.04 3.95 4.01 2j61A1 SER 261 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 2j61A1 PHE 262 H 0.25 0.10 0.14 -0.55 8.34 8.28 2j61A1 PHE 262 HA 0.00 0.23 0.78 -0.75 4.62 4.88 2j61A1 PHE 262 HB2 0.01 0.04 0.10 -0.04 3.15 3.25 2j61A1 PHE 262 HB3 0.08 -0.02 0.20 -0.04 3.06 3.28 2j61A1 PHE 262 HD2 0.04 0.03 -0.03 -0.04 7.28 7.28 2j61A1 PHE 262 HE2 -0.16 -0.04 -0.05 -0.04 7.38 7.08 2j61A1 PHE 262 HZ -0.59 -0.02 -0.04 -0.04 7.32 6.63 2j61A1 ALA 263 H -0.19 0.60 0.25 -0.55 8.40 8.51 2j61A1 ALA 263 HA -0.18 0.05 0.34 -0.75 4.34 3.80 2j61A1 ALA 263 HB3 -1.65 0.02 -0.08 -0.04 1.41 -0.35 2j61A1 ASN 264 H 0.08 0.11 -0.43 -0.55 8.53 7.75 2j61A1 ASN 264 HA 0.11 0.37 0.60 -0.75 4.76 5.09 2j61A1 ASN 264 HB2 0.06 0.02 -0.02 -0.04 2.88 2.89 2j61A1 ASN 264 HB3 0.20 0.14 -0.05 -0.04 2.79 3.05 2j61A1 ASN 264 HD21 -0.01 -0.07 -0.14 -0.04 7.03 6.78 2j61A1 ASN 264 HD22 -0.00 0.05 -0.09 -0.04 7.74 7.65 2j61A1 GLY 265 H 0.05 -0.06 -0.55 -0.55 8.43 7.33 2j61A1 GLY 265 HA2 -0.25 0.23 0.57 -0.51 4.01 4.05 2j61A1 GLY 265 HA3 -0.21 -0.06 0.04 -0.51 4.01 3.27 2j61A1 ILE 266 H -0.10 0.13 -0.01 -0.55 8.25 7.71 2j61A1 ILE 266 HA -0.09 0.27 0.60 -0.75 4.18 4.21 2j61A1 ILE 266 HB -0.04 -0.15 0.14 -0.04 1.89 1.80 2j61A1 ILE 266 HG12 -0.07 0.22 -0.29 -0.04 1.49 1.31 2j61A1 ILE 266 HG13 -0.08 0.22 -0.16 -0.04 1.21 1.14 2j61A1 ILE 266 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 2j61A1 ILE 266 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.72 2j61A1 ASN 267 H -0.08 0.47 -0.31 -0.55 8.53 8.06 2j61A1 ASN 267 HA 0.25 0.29 0.84 -0.75 4.76 5.40 2j61A1 ASN 267 HB2 0.13 -0.02 -0.25 -0.04 2.88 2.69 2j61A1 ASN 267 HB3 0.14 0.18 -0.24 -0.04 2.79 2.83 2j61A1 ASN 267 HD21 0.63 -0.06 -0.52 -0.04 7.03 7.04 2j61A1 ASN 267 HD22 0.23 0.23 -0.75 -0.04 7.74 7.41 2j61A1 TRP 268 H 0.46 0.32 0.04 -0.55 7.97 8.25 2j61A1 TRP 268 HA 0.02 0.16 0.87 -0.75 4.62 4.91 2j61A1 TRP 268 HB2 -0.04 0.03 -0.07 -0.04 3.23 3.12 2j61A1 TRP 268 HB3 0.14 -0.02 0.19 -0.04 3.23 3.50 2j61A1 TRP 268 HD1 0.02 0.01 -0.13 -0.04 7.22 7.08 2j61A1 TRP 268 HE1 0.04 0.36 -0.52 -0.04 10.20 10.03 2j61A1 TRP 268 HE3 0.04 -0.02 -0.00 -0.04 7.59 7.56 2j61A1 TRP 268 HZ2 0.33 0.04 -0.05 -0.04 7.44 7.71 2j61A1 TRP 268 HZ3 0.29 0.00 -0.08 -0.04 7.13 7.30 2j61A1 TRP 268 HH2 0.32 -0.01 -0.16 -0.04 7.19 7.30 2j61A1 LYS 269 H -0.29 1.07 0.29 -0.55 8.42 8.94 2j61A1 LYS 269 HA -0.32 -0.08 0.17 -0.75 4.32 3.34 2j61A1 LYS 269 HB2 -0.44 0.16 0.26 -0.04 1.87 1.81 2j61A1 LYS 269 HB3 -0.36 -0.05 0.20 -0.04 1.79 1.54 2j61A1 LYS 269 HG2 -1.49 -0.08 0.01 -0.04 1.46 -0.14 2j61A1 LYS 269 HG3 -0.71 0.05 0.04 -0.04 1.46 0.80 2j61A1 LYS 269 HD2 -0.26 0.04 -0.17 -0.04 1.69 1.26 2j61A1 LYS 269 HD3 -0.29 -0.02 -0.28 -0.04 1.68 1.05 2j61A1 LYS 269 HE2 -0.23 -0.07 -0.01 -0.04 2.99 2.64 2j61A1 LYS 269 HE3 -0.36 0.01 -0.01 -0.04 2.99 2.59 2j61A1 SER 270 H -0.29 0.10 -0.02 -0.55 8.46 7.71 2j61A1 SER 270 HA -0.06 0.03 0.34 -0.75 4.49 4.04 2j61A1 SER 270 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2j61A1 SER 270 HB3 -0.11 -0.04 0.03 -0.04 3.93 3.76 2j61A1 GLY 271 H 0.26 -0.03 -1.02 -0.55 8.43 7.09 2j61A1 GLY 271 HA2 0.28 0.08 0.57 -0.51 4.01 4.43 2j61A1 GLY 271 HA3 0.59 -0.15 0.34 -0.51 4.01 4.28 2j61A1 LYS 272 H 0.22 0.35 0.24 -0.55 8.42 8.68 2j61A1 LYS 272 HA -0.07 0.21 0.86 -0.75 4.32 4.56 2j61A1 LYS 272 HB2 -0.38 -0.04 -0.02 -0.04 1.87 1.39 2j61A1 LYS 272 HB3 -0.40 -0.05 0.13 -0.04 1.79 1.42 2j61A1 LYS 272 HG2 -0.16 0.16 0.02 -0.04 1.46 1.43 2j61A1 LYS 272 HG3 -0.05 -0.05 -0.32 -0.04 1.46 1.00 2j61A1 LYS 272 HD2 -0.29 -0.03 -0.05 -0.04 1.69 1.29 2j61A1 LYS 272 HD3 -0.88 -0.08 -0.06 -0.04 1.68 0.63 2j61A1 LYS 272 HE2 -0.45 0.05 0.02 -0.04 2.99 2.57 2j61A1 LYS 272 HE3 -0.30 0.03 -0.00 -0.04 2.99 2.67 2j61A1 GLY 273 H -0.02 0.30 0.18 -0.55 8.43 8.34 2j61A1 GLY 273 HA2 -0.23 0.06 0.36 -0.51 4.01 3.68 2j61A1 GLY 273 HA3 -0.08 0.08 0.17 -0.51 4.01 3.66 2j61A1 TYR 274 H -0.01 0.20 0.12 -0.55 8.29 8.06 2j61A1 TYR 274 HA -0.10 0.08 0.16 -0.75 4.56 3.95 2j61A1 TYR 274 HB2 -0.03 0.05 0.06 -0.04 3.06 3.10 2j61A1 TYR 274 HB3 -0.47 -0.03 0.14 -0.04 2.98 2.58 2j61A1 TYR 274 HD2 -0.06 0.02 -0.06 -0.04 7.15 7.00 2j61A1 TYR 274 HE2 -0.25 0.01 -0.09 -0.04 6.85 6.48 2j61A1 ASN 275 H -0.03 0.12 -0.33 -0.55 8.53 7.75 2j61A1 ASN 275 HA -0.84 0.25 0.85 -0.75 4.76 4.26 2j61A1 ASN 275 HB2 -0.07 -0.09 0.08 -0.04 2.88 2.76 2j61A1 ASN 275 HB3 -0.22 -0.00 0.35 -0.04 2.79 2.88 2j61A1 ASN 275 HD21 0.06 -0.03 -0.18 -0.04 7.03 6.84 2j61A1 ASN 275 HD22 -0.19 1.12 0.36 -0.04 7.74 8.99 2j61A1 TYR 276 H 0.04 0.27 -0.29 -0.55 8.29 7.76 2j61A1 TYR 276 HA 0.01 0.44 0.57 -0.75 4.56 4.83 2j61A1 TYR 276 HB2 -0.11 0.01 -0.30 -0.04 3.06 2.62 2j61A1 TYR 276 HB3 -0.16 0.12 0.00 -0.04 2.98 2.91 2j61A1 TYR 276 HD2 -0.27 0.00 -0.32 -0.04 7.15 6.52 2j61A1 TYR 276 HE2 -0.13 -0.07 -0.07 -0.04 6.85 6.54 2j61A1 SER 277 H 0.05 0.52 -0.12 -0.55 8.46 8.36 2j61A1 SER 277 HA 0.03 0.23 0.46 -0.75 4.49 4.45 2j61A1 SER 277 HB2 -0.20 0.14 -0.04 -0.04 3.95 3.81 2j61A1 SER 277 HB3 -0.25 -0.18 0.03 -0.04 3.93 3.48 2j61A1 TYR 278 H 0.24 0.40 0.23 -0.55 8.29 8.62 2j61A1 TYR 278 HA 0.18 -0.07 0.32 -0.75 4.56 4.24 2j61A1 TYR 278 HB2 -0.05 0.02 0.02 -0.04 3.06 3.00 2j61A1 TYR 278 HB3 -0.06 0.06 0.07 -0.04 2.98 3.00 2j61A1 TYR 278 HD2 0.03 0.09 -0.08 -0.04 7.15 7.14 2j61A1 TYR 278 HE2 0.04 -0.08 -0.02 -0.04 6.85 6.75 2j61A1 LYS 279 H -0.10 0.25 0.36 -0.55 8.42 8.39 2j61A1 LYS 279 HA -0.56 0.11 0.77 -0.75 4.32 3.89 2j61A1 LYS 279 HB2 -2.42 -0.09 -0.09 -0.04 1.87 -0.77 2j61A1 LYS 279 HB3 -0.50 0.14 -0.06 -0.04 1.79 1.33 2j61A1 LYS 279 HG2 -0.20 0.02 -0.33 -0.04 1.46 0.91 2j61A1 LYS 279 HG3 -0.36 -0.01 -0.02 -0.04 1.46 1.03 2j61A1 LYS 279 HD2 -0.24 0.00 -0.03 -0.04 1.69 1.38 2j61A1 LYS 279 HD3 -0.48 -0.00 -0.12 -0.04 1.68 1.04 2j61A1 LYS 279 HE2 -0.08 -0.03 -0.08 -0.04 2.99 2.76 2j61A1 LYS 279 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 2j61A1 VAL 280 H -0.03 0.45 0.30 -0.55 8.24 8.41 2j61A1 VAL 280 HA 0.01 0.34 0.98 -0.75 4.13 4.71 2j61A1 VAL 280 HB -0.03 -0.16 0.07 -0.04 2.12 1.95 2j61A1 VAL 280 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 2j61A1 VAL 280 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 2j61A1 SER 281 H -0.07 0.56 0.29 -0.55 8.46 8.70 2j61A1 SER 281 HA -0.21 0.23 0.95 -0.75 4.49 4.70 2j61A1 SER 281 HB2 -0.20 -0.01 0.09 -0.04 3.95 3.79 2j61A1 SER 281 HB3 -0.10 -0.03 -0.13 -0.04 3.93 3.64 2j61A1 GLU 282 H -0.23 0.86 0.42 -0.55 8.60 9.11 2j61A1 GLU 282 HA -0.24 0.33 0.80 -0.75 4.29 4.43 2j61A1 GLU 282 HB2 -0.19 -0.10 0.09 -0.04 2.09 1.85 2j61A1 GLU 282 HB3 -0.23 -0.02 0.05 -0.04 1.99 1.75 2j61A1 GLU 282 HG2 -0.18 0.11 0.23 -0.04 2.34 2.47 2j61A1 GLU 282 HG3 -0.13 -0.04 -0.29 -0.04 2.34 1.84 2j61A1 MET 283 H -0.43 0.46 0.31 -0.55 8.47 8.26 2j61A1 MET 283 HA -0.35 0.34 1.15 -0.75 4.52 4.91 2j61A1 MET 283 HB2 -0.98 -0.09 0.19 -0.04 2.15 1.23 2j61A1 MET 283 HB3 -0.60 0.07 0.07 -0.04 2.03 1.52 2j61A1 MET 283 HG2 -0.03 0.03 -0.01 -0.04 2.63 2.58 2j61A1 MET 283 HG3 -0.12 -0.07 -0.37 -0.04 2.56 1.96 2j61A1 MET 283 HE3 0.63 0.01 -0.05 -0.04 2.10 2.65 2j61A1 LYS 284 H -0.32 0.68 0.38 -0.55 8.42 8.61 2j61A1 LYS 284 HA -0.05 0.26 1.03 -0.75 4.32 4.80 2j61A1 LYS 284 HB2 0.15 -0.04 -0.24 -0.04 1.87 1.70 2j61A1 LYS 284 HB3 -0.17 -0.04 -0.37 -0.04 1.79 1.17 2j61A1 LYS 284 HG2 -0.53 0.05 -0.10 -0.04 1.46 0.84 2j61A1 LYS 284 HG3 -0.89 0.04 -0.26 -0.04 1.46 0.32 2j61A1 LYS 284 HD2 -1.07 0.03 -0.19 -0.04 1.69 0.42 2j61A1 LYS 284 HD3 -0.25 -0.01 -0.20 -0.04 1.68 1.18 2j61A1 LYS 284 HE2 -0.31 -0.05 -0.30 -0.04 2.99 2.29 2j61A1 LYS 284 HE3 -0.42 -0.02 -0.22 -0.04 2.99 2.28 2j61A1 VAL 285 H 0.32 0.27 0.26 -0.55 8.24 8.53 2j61A1 VAL 285 HA 0.51 0.30 1.03 -0.75 4.13 5.21 2j61A1 VAL 285 HB 0.20 0.16 0.01 -0.04 2.12 2.45 2j61A1 VAL 285 HG13 0.16 -0.03 -0.26 -0.04 0.97 0.79 2j61A1 VAL 285 HG23 0.15 0.01 0.02 -0.04 0.95 1.08 2j61A1 ARG 286 H 0.04 0.33 0.17 -0.55 8.46 8.44 2j61A1 ARG 286 HA -0.22 0.14 0.90 -0.75 4.34 4.41 2j61A1 ARG 286 HB2 -1.72 -0.13 -0.17 -0.04 1.90 -0.16 2j61A1 ARG 286 HB3 -0.65 0.02 -0.17 -0.04 1.80 0.96 2j61A1 ARG 286 HG2 -0.40 0.05 0.08 -0.04 1.67 1.36 2j61A1 ARG 286 HG3 -0.58 0.25 -0.09 -0.04 1.67 1.21 2j61A1 ARG 286 HD2 -0.47 -0.00 -0.01 -0.04 3.22 2.70 2j61A1 ARG 286 HD3 -1.04 0.18 -0.13 -0.04 3.22 2.19 2j61A1 PRO 287 HA -0.04 0.22 0.71 -0.51 4.44 4.82 2j61A1 PRO 287 HB2 -0.09 0.05 0.16 -0.04 2.28 2.36 2j61A1 PRO 287 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 2j61A1 PRO 287 HG2 -0.08 -0.03 0.11 -0.04 2.03 2.00 2j61A1 PRO 287 HG3 -0.06 0.10 0.10 -0.04 2.03 2.12 2j61A1 PRO 287 HD2 -0.19 0.12 0.28 -0.04 3.68 3.85 2j61A1 PRO 287 HD3 -0.13 0.10 0.28 -0.04 3.65 3.86 2j61A1 ALA 288 H -0.02 0.31 0.36 -0.55 8.40 8.51 2j61A1 ALA 288 HA -0.05 0.16 0.58 -0.75 4.34 4.27 2j61A1 ALA 288 HB3 0.01 0.01 0.13 -0.04 1.41 1.52