============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 16.859 -25.654 4.106 -99.200 -91.000 HIS 7 0.900 5.262 -30.174 -0.971 -99.200 -91.000 PHE 15 1.000 -6.483 -20.660 -4.797 -99.200 -91.000 HIS 29 0.900 5.027 -23.580 2.178 -99.200 -91.000 HIS 72 0.900 9.280 0.549 0.943 -99.200 -91.000 PHE 75 1.000 4.654 -13.167 4.565 -99.200 -91.000 PHE 76 1.000 10.893 -12.529 7.491 -99.200 -91.000 PHE 82 1.000 -2.930 -8.660 7.370 -99.200 -91.000 TYR 93 0.840 -6.042 -5.608 8.828 -99.200 -91.000 PHE 95 1.000 -2.103 -4.130 3.180 -99.200 -91.000 TYR 99 0.840 0.263 -2.874 -1.443 -99.200 -91.000 TYR 104 0.840 17.181 -7.973 -0.828 -99.200 -91.000 PHE 105 1.000 12.267 -11.806 3.099 -99.200 -91.000 TYR 112 0.840 -0.941 -13.678 4.115 -99.200 -91.000 TRP 114 1.040 -2.705 -9.741 -6.579 -99.200 -91.000 TRP6 114 1.020 -1.633 -7.772 -5.848 -99.200 -91.000 TYR 120 0.840 -11.564 -13.628 4.330 -99.200 -91.000 PHE 125 1.000 -12.454 -2.503 0.493 -99.200 -91.000 HIS 131 0.900 8.553 2.307 -3.965 -99.200 -91.000 HIS 135 0.900 9.089 4.095 -12.975 -99.200 -91.000 TYR 139 0.840 17.388 2.518 -9.521 -99.200 -91.000 PHE 140 1.000 12.853 0.840 -5.800 -99.200 -91.000 PHE 142 1.000 8.108 -6.858 -7.289 -99.200 -91.000 TYR 150 0.840 7.649 -18.006 -7.407 -99.200 -91.000 TYR 155 0.840 8.929 -7.368 -13.598 -99.200 -91.000 PHE 162 1.000 2.132 -5.104 -8.490 -99.200 -91.000 PHE 175 1.000 -12.605 10.409 8.012 -99.200 -91.000 HIS 179 0.900 2.147 5.305 -1.903 -99.200 -91.000 PHE 198 1.000 -8.896 -0.559 -15.932 -99.200 -91.000 TYR 204 0.840 4.888 14.541 -17.943 -99.200 -91.000 TRP 212 1.040 5.973 9.314 -8.106 -99.200 -91.000 TRP6 212 1.020 8.096 8.776 -7.231 -99.200 -91.000 PHE 219 1.000 0.435 20.393 5.200 -99.200 -91.000 HIS 227 0.900 -3.208 27.837 -2.331 -99.200 -91.000 PHE 228 1.000 -1.695 22.509 -5.585 -99.200 -91.000 HIS 230 0.900 8.140 22.104 -10.992 -99.200 -91.000 TYR 238 0.840 3.832 19.674 -10.148 -99.200 -91.000 PHE 239 1.000 7.624 18.391 -1.760 -99.200 -91.000 TYR 240 0.840 0.530 17.320 -0.107 -99.200 -91.000 TYR 242 0.840 -3.417 24.946 7.430 -99.200 -91.000 PHE 248 1.000 -9.133 18.055 -3.617 -99.200 -91.000 HIS 251 0.900 -14.321 23.048 -5.240 -99.200 -91.000 HIS 261 0.900 5.684 8.464 -1.692 -99.200 -91.000 TYR 268 0.840 0.951 9.011 15.241 -99.200 -91.000 TYR 271 0.840 1.499 15.968 7.304 -99.200 -91.000 PHE 279 1.000 -11.866 14.875 14.071 -99.200 -91.000 PHE 286 1.000 7.134 4.071 6.384 -99.200 -91.000 TYR 291 0.840 12.415 3.568 4.314 -99.200 -91.000 TYR 295 0.840 16.665 6.645 8.741 -99.200 -91.000 TYR 304 0.840 -11.350 7.960 11.079 -99.200 -91.000 PHE 314 1.000 2.573 -4.473 18.418 -99.200 -91.000 HIS 319 0.900 14.714 -8.510 8.927 -99.200 -91.000 TYR 321 0.840 22.569 -8.185 6.694 -99.200 -91.000 TRP 322 1.040 17.550 -12.461 2.279 -99.200 -91.000 TRP6 322 1.020 18.719 -13.902 0.822 -99.200 -91.000 PHE 326 1.000 17.815 -10.822 -3.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jogA2 VAL 21 HA 0.04 -0.05 0.20 -0.75 4.13 3.57 2jogA2 VAL 21 HB 0.04 0.00 0.04 -0.04 2.12 2.16 2jogA2 VAL 21 HG13 0.02 -0.03 0.03 -0.04 0.97 0.95 2jogA2 VAL 21 HG23 0.06 0.05 -0.18 -0.04 0.95 0.84 2jogA2 PRO 22 HA 0.09 0.01 0.45 -0.51 4.44 4.48 2jogA2 PRO 22 HB2 0.07 0.11 -0.06 -0.04 2.28 2.35 2jogA2 PRO 22 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 2jogA2 PRO 22 HG2 0.08 0.03 0.02 -0.04 2.03 2.12 2jogA2 PRO 22 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 2jogA2 PRO 22 HD2 0.06 0.06 0.16 -0.04 3.68 3.92 2jogA2 PRO 22 HD3 0.05 0.09 0.13 -0.04 3.65 3.88 2jogA2 PHE 23 H 0.19 0.09 0.18 -0.55 8.34 8.24 2jogA2 PHE 23 HA 0.04 0.23 0.94 -0.75 4.62 5.08 2jogA2 PHE 23 HB2 0.03 0.02 -0.01 -0.04 3.15 3.15 2jogA2 PHE 23 HB3 0.03 -0.09 0.08 -0.04 3.06 3.04 2jogA2 PHE 23 HD2 0.03 -0.05 -0.17 -0.04 7.28 7.06 2jogA2 PHE 23 HE2 0.03 -0.08 0.03 -0.04 7.38 7.32 2jogA2 PHE 23 HZ 0.03 -0.08 0.02 -0.04 7.32 7.25 2jogA2 PRO 24 HA -0.10 0.48 0.52 -0.51 4.44 4.83 2jogA2 PRO 24 HB2 -0.19 0.03 0.01 -0.04 2.28 2.09 2jogA2 PRO 24 HB3 -0.13 0.04 0.19 -0.04 2.02 2.08 2jogA2 PRO 24 HG2 -0.85 -0.06 0.12 -0.04 2.03 1.19 2jogA2 PRO 24 HG3 -0.29 -0.00 0.10 -0.04 2.03 1.79 2jogA2 PRO 24 HD2 -1.66 0.02 0.24 -0.04 3.68 2.23 2jogA2 PRO 24 HD3 -0.31 0.19 0.19 -0.04 3.65 3.67 2jogA2 PRO 25 HA 0.20 -0.03 0.47 -0.51 4.44 4.57 2jogA2 PRO 25 HB2 0.28 -0.01 0.03 -0.04 2.28 2.53 2jogA2 PRO 25 HB3 0.17 0.01 0.12 -0.04 2.02 2.28 2jogA2 PRO 25 HG2 -0.11 -0.10 0.08 -0.04 2.03 1.86 2jogA2 PRO 25 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 2jogA2 PRO 25 HD2 -0.12 0.19 -0.36 -0.04 3.68 3.35 2jogA2 PRO 25 HD3 -0.01 0.29 0.21 -0.04 3.65 4.10 2jogA2 SER 26 H 0.19 0.12 0.21 -0.55 8.46 8.43 2jogA2 SER 26 HA 0.08 0.16 0.46 -0.75 4.49 4.43 2jogA2 SER 26 HB2 0.09 -0.04 0.03 -0.04 3.95 3.99 2jogA2 SER 26 HB3 0.14 0.07 0.11 -0.04 3.93 4.21 2jogA2 HIS 27 H 0.22 -0.00 -0.17 -0.55 8.41 7.92 2jogA2 HIS 27 HA 0.04 0.00 0.45 -0.75 4.63 4.37 2jogA2 HIS 27 HB2 0.05 -0.02 0.06 -0.04 3.26 3.31 2jogA2 HIS 27 HB3 0.07 0.01 0.07 -0.04 3.20 3.31 2jogA2 HIS 27 HD2 -0.07 -0.01 -0.19 -0.04 6.97 6.66 2jogA2 HIS 27 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.61 2jogA2 ARG 28 H -0.20 0.08 0.20 -0.55 8.46 7.98 2jogA2 ARG 28 HA -0.03 0.48 0.73 -0.75 4.34 4.77 2jogA2 ARG 28 HB2 -0.10 -0.15 -0.01 -0.04 1.90 1.60 2jogA2 ARG 28 HB3 -0.03 -0.08 -0.40 -0.04 1.80 1.25 2jogA2 ARG 28 HG2 -0.05 -0.03 -0.10 -0.04 1.67 1.45 2jogA2 ARG 28 HG3 -0.03 0.19 -0.13 -0.04 1.67 1.66 2jogA2 ARG 28 HD2 -0.03 0.16 0.22 -0.04 3.22 3.53 2jogA2 ARG 28 HD3 -0.05 -0.15 0.07 -0.04 3.22 3.05 2jogA2 LEU 29 H -0.10 0.41 0.23 -0.55 8.37 8.36 2jogA2 LEU 29 HA -0.20 0.05 0.39 -0.75 4.35 3.83 2jogA2 LEU 29 HB2 -0.07 -0.09 0.04 -0.04 1.64 1.48 2jogA2 LEU 29 HB3 -0.10 0.02 -0.08 -0.04 1.64 1.44 2jogA2 LEU 29 HG -0.68 0.12 -0.04 -0.04 1.64 1.00 2jogA2 LEU 29 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.63 2jogA2 LEU 29 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.48 2jogA2 THR 30 H -0.05 0.16 0.18 -0.55 8.28 8.02 2jogA2 THR 30 HA -0.01 0.13 0.79 -0.75 4.39 4.55 2jogA2 THR 30 HB 0.02 -0.11 0.13 -0.04 4.32 4.32 2jogA2 THR 30 HG23 -0.01 0.07 0.02 -0.04 1.22 1.25 2jogA2 ALA 31 H 0.04 0.18 0.16 -0.55 8.40 8.24 2jogA2 ALA 31 HA 0.20 0.10 0.40 -0.75 4.34 4.29 2jogA2 ALA 31 HB3 0.08 0.04 0.09 -0.04 1.41 1.57 2jogA2 LYS 32 H 0.06 0.07 -0.06 -0.55 8.42 7.93 2jogA2 LYS 32 HA 0.08 0.28 0.37 -0.75 4.32 4.30 2jogA2 LYS 32 HB2 0.03 -0.10 0.04 -0.04 1.87 1.80 2jogA2 LYS 32 HB3 0.03 0.06 0.00 -0.04 1.79 1.85 2jogA2 LYS 32 HG2 0.02 0.01 0.01 -0.04 1.46 1.47 2jogA2 LYS 32 HG3 0.03 0.09 0.02 -0.04 1.46 1.56 2jogA2 LYS 32 HD2 0.05 -0.17 -0.03 -0.04 1.69 1.50 2jogA2 LYS 32 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2jogA2 LYS 32 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2jogA2 LYS 32 HE3 0.02 0.08 -0.05 -0.04 2.99 2.99 2jogA2 GLU 33 H 0.03 -0.03 -0.98 -0.55 8.60 7.08 2jogA2 GLU 33 HA 0.01 0.15 0.57 -0.75 4.29 4.26 2jogA2 GLU 33 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.13 2jogA2 GLU 33 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 2jogA2 GLU 33 HG2 0.02 0.09 -0.00 -0.04 2.34 2.40 2jogA2 GLU 33 HG3 0.03 -0.06 -0.08 -0.04 2.34 2.19 2jogA2 VAL 34 H -0.00 0.33 -0.01 -0.55 8.24 8.01 2jogA2 VAL 34 HA -0.16 0.07 0.66 -0.75 4.13 3.94 2jogA2 VAL 34 HB -0.23 0.03 0.06 -0.04 2.12 1.94 2jogA2 VAL 34 HG13 -0.57 -0.02 -0.11 -0.04 0.97 0.23 2jogA2 VAL 34 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.71 2jogA2 PHE 35 H 0.10 0.78 0.12 -0.55 8.34 8.78 2jogA2 PHE 35 HA -0.02 0.19 0.65 -0.75 4.62 4.69 2jogA2 PHE 35 HB2 -0.01 -0.03 -0.05 -0.04 3.15 3.01 2jogA2 PHE 35 HB3 -0.02 0.04 -0.26 -0.04 3.06 2.78 2jogA2 PHE 35 HD2 -0.03 0.04 -0.23 -0.04 7.28 7.03 2jogA2 PHE 35 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.26 2jogA2 PHE 35 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.16 2jogA2 ASP 36 H 0.09 0.59 0.07 -0.55 8.40 8.60 2jogA2 ASP 36 HA 0.04 0.24 0.56 -0.75 4.63 4.71 2jogA2 ASP 36 HB2 0.02 -0.12 0.18 -0.04 2.71 2.75 2jogA2 ASP 36 HB3 0.01 0.11 0.06 -0.04 2.70 2.85 2jogA2 ASN 37 H 0.02 0.19 0.16 -0.55 8.53 8.35 2jogA2 ASN 37 HA 0.02 0.12 0.38 -0.75 4.76 4.53 2jogA2 ASN 37 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 2jogA2 ASN 37 HB3 0.01 0.05 0.08 -0.04 2.79 2.88 2jogA2 ASN 37 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2jogA2 ASN 37 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2jogA2 ASP 38 H 0.02 0.01 -0.34 -0.55 8.40 7.55 2jogA2 ASP 38 HA 0.00 0.16 0.48 -0.75 4.63 4.52 2jogA2 ASP 38 HB2 0.01 -0.05 0.00 -0.04 2.71 2.63 2jogA2 ASP 38 HB3 0.00 0.09 0.12 -0.04 2.70 2.87 2jogA2 GLY 39 H 0.04 0.48 -0.74 -0.55 8.43 7.66 2jogA2 GLY 39 HA2 0.08 0.11 0.23 -0.51 4.01 3.93 2jogA2 GLY 39 HA3 -0.01 0.11 0.40 -0.51 4.01 3.99 2jogA2 LYS 40 H 0.06 -0.11 -0.45 -0.55 8.42 7.36 2jogA2 LYS 40 HA 0.08 0.30 0.76 -0.75 4.32 4.69 2jogA2 LYS 40 HB2 0.00 -0.17 0.03 -0.04 1.87 1.69 2jogA2 LYS 40 HB3 -0.04 0.12 0.01 -0.04 1.79 1.84 2jogA2 LYS 40 HG2 -0.02 0.14 -0.09 -0.04 1.46 1.45 2jogA2 LYS 40 HG3 0.00 -0.01 -0.20 -0.04 1.46 1.21 2jogA2 LYS 40 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.52 2jogA2 LYS 40 HD3 -0.04 0.08 0.01 -0.04 1.68 1.69 2jogA2 LYS 40 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 2jogA2 LYS 40 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2jogA2 PRO 41 HA -0.48 0.26 0.49 -0.51 4.44 4.20 2jogA2 PRO 41 HB2 -0.29 -0.07 -0.10 -0.04 2.28 1.78 2jogA2 PRO 41 HB3 -0.63 0.00 0.01 -0.04 2.02 1.36 2jogA2 PRO 41 HG2 -0.16 -0.02 0.09 -0.04 2.03 1.90 2jogA2 PRO 41 HG3 0.00 0.12 0.06 -0.04 2.03 2.17 2jogA2 PRO 41 HD2 -0.04 0.12 0.23 -0.04 3.68 3.96 2jogA2 PRO 41 HD3 0.25 0.27 0.20 -0.04 3.65 4.33 2jogA2 ARG 42 H -0.24 0.73 0.29 -0.55 8.46 8.69 2jogA2 ARG 42 HA -0.06 0.18 0.84 -0.75 4.34 4.55 2jogA2 ARG 42 HB2 -0.09 0.18 0.27 -0.04 1.90 2.22 2jogA2 ARG 42 HB3 -0.04 -0.27 0.21 -0.04 1.80 1.66 2jogA2 ARG 42 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.59 2jogA2 ARG 42 HG3 -0.05 0.10 -0.10 -0.04 1.67 1.59 2jogA2 ARG 42 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.11 2jogA2 ARG 42 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2jogA2 VAL 43 H -0.08 0.46 -0.04 -0.55 8.24 8.03 2jogA2 VAL 43 HA -0.04 0.04 0.29 -0.75 4.13 3.66 2jogA2 VAL 43 HB -0.07 0.03 0.04 -0.04 2.12 2.07 2jogA2 VAL 43 HG13 -0.12 0.05 -0.04 -0.04 0.97 0.82 2jogA2 VAL 43 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 2jogA2 ASP 44 H -0.00 0.07 -0.48 -0.55 8.40 7.44 2jogA2 ASP 44 HA 0.04 0.12 0.43 -0.75 4.63 4.47 2jogA2 ASP 44 HB2 0.02 0.06 -0.02 -0.04 2.71 2.73 2jogA2 ASP 44 HB3 0.02 0.04 0.05 -0.04 2.70 2.76 2jogA2 ILE 45 H -0.00 0.17 -0.09 -0.55 8.25 7.78 2jogA2 ILE 45 HA 0.02 0.08 0.45 -0.75 4.18 3.97 2jogA2 ILE 45 HB -0.03 0.10 0.17 -0.04 1.89 2.09 2jogA2 ILE 45 HG12 -0.01 -0.11 0.08 -0.04 1.49 1.41 2jogA2 ILE 45 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 2jogA2 ILE 45 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.79 2jogA2 ILE 45 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 2jogA2 LEU 46 H 0.02 0.50 -0.14 -0.55 8.37 8.21 2jogA2 LEU 46 HA 0.09 0.04 0.39 -0.75 4.35 4.11 2jogA2 LEU 46 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.61 2jogA2 LEU 46 HB3 0.14 0.06 0.03 -0.04 1.64 1.83 2jogA2 LEU 46 HG 0.20 0.01 -0.18 -0.04 1.64 1.63 2jogA2 LEU 46 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.87 2jogA2 LEU 46 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 2jogA2 LYS 47 H 0.15 0.58 -0.12 -0.55 8.42 8.48 2jogA2 LYS 47 HA 0.08 -0.01 0.33 -0.75 4.32 3.97 2jogA2 LYS 47 HB2 0.20 0.03 0.14 -0.04 1.87 2.20 2jogA2 LYS 47 HB3 0.08 0.05 0.19 -0.04 1.79 2.07 2jogA2 LYS 47 HG2 -0.01 0.02 -0.27 -0.04 1.46 1.16 2jogA2 LYS 47 HG3 -0.09 -0.04 -0.03 -0.04 1.46 1.26 2jogA2 LYS 47 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2jogA2 LYS 47 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2jogA2 LYS 47 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2jogA2 LYS 47 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 2jogA2 ALA 48 H 0.06 0.44 -0.22 -0.55 8.40 8.13 2jogA2 ALA 48 HA 0.03 0.03 0.35 -0.75 4.34 4.00 2jogA2 ALA 48 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2jogA2 HIS 49 H 0.15 0.41 -0.27 -0.55 8.41 8.15 2jogA2 HIS 49 HA 0.02 0.04 0.40 -0.75 4.63 4.34 2jogA2 HIS 49 HB2 0.02 0.10 0.13 -0.04 3.26 3.48 2jogA2 HIS 49 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 2jogA2 HIS 49 HD2 0.05 -0.00 0.03 -0.04 6.97 7.00 2jogA2 HIS 49 HE1 -0.01 0.22 0.04 -0.04 7.75 7.95 2jogA2 LEU 50 H 0.08 0.84 0.02 -0.55 8.37 8.76 2jogA2 LEU 50 HA -0.19 0.07 0.42 -0.75 4.35 3.90 2jogA2 LEU 50 HB2 0.09 0.13 0.10 -0.04 1.64 1.92 2jogA2 LEU 50 HB3 -0.39 -0.09 0.01 -0.04 1.64 1.13 2jogA2 LEU 50 HG 0.04 0.16 0.01 -0.04 1.64 1.81 2jogA2 LEU 50 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 2jogA2 LEU 50 HD23 -0.19 0.00 0.01 -0.04 0.89 0.67 2jogA2 MET 51 H 0.01 0.55 -0.37 -0.55 8.47 8.11 2jogA2 MET 51 HA -0.08 -0.03 0.38 -0.75 4.52 4.04 2jogA2 MET 51 HB2 -0.01 0.22 0.16 -0.04 2.15 2.48 2jogA2 MET 51 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.93 2jogA2 MET 51 HG2 -0.11 -0.08 0.01 -0.04 2.63 2.41 2jogA2 MET 51 HG3 -0.04 0.16 -0.04 -0.04 2.56 2.59 2jogA2 MET 51 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.95 2jogA2 LYS 52 H -0.07 0.44 -0.44 -0.55 8.42 7.81 2jogA2 LYS 52 HA -0.01 0.11 0.67 -0.75 4.32 4.33 2jogA2 LYS 52 HB2 -0.06 0.04 0.14 -0.04 1.87 1.95 2jogA2 LYS 52 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 2jogA2 LYS 52 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 2jogA2 LYS 52 HG3 0.01 0.25 0.05 -0.04 1.46 1.74 2jogA2 LYS 52 HD2 0.11 -0.04 0.00 -0.04 1.69 1.72 2jogA2 LYS 52 HD3 0.07 -0.05 0.01 -0.04 1.68 1.67 2jogA2 LYS 52 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.91 2jogA2 LYS 52 HE3 0.05 0.10 -0.06 -0.04 2.99 3.04 2jogA2 GLU 53 H -0.12 0.45 -0.51 -0.55 8.60 7.88 2jogA2 GLU 53 HA -0.09 0.00 0.31 -0.75 4.29 3.75 2jogA2 GLU 53 HB2 -0.04 0.29 0.07 -0.04 2.09 2.37 2jogA2 GLU 53 HB3 0.02 -0.10 0.21 -0.04 1.99 2.08 2jogA2 GLU 53 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.30 2jogA2 GLU 53 HG3 0.04 0.05 -0.35 -0.04 2.34 2.04 2jogA2 GLY 54 H -0.34 0.26 -0.09 -0.55 8.43 7.71 2jogA2 GLY 54 HA2 -0.23 0.47 2.00 -0.51 4.01 5.73 2jogA2 GLY 54 HA3 -1.43 -0.03 0.17 -0.51 4.01 2.21 2jogA2 ARG 55 H 0.02 0.33 0.13 -0.55 8.46 8.38 2jogA2 ARG 55 HA 0.04 0.12 0.87 -0.75 4.34 4.62 2jogA2 ARG 55 HB2 -0.06 0.10 0.05 -0.04 1.90 1.95 2jogA2 ARG 55 HB3 -0.08 0.04 0.01 -0.04 1.80 1.73 2jogA2 ARG 55 HG2 0.02 -0.12 -0.02 -0.04 1.67 1.51 2jogA2 ARG 55 HG3 -0.05 0.10 -0.23 -0.04 1.67 1.45 2jogA2 ARG 55 HD2 -0.50 0.02 -0.02 -0.04 3.22 2.68 2jogA2 ARG 55 HD3 -0.17 -0.09 -0.03 -0.04 3.22 2.88 2jogA2 LEU 56 H 0.19 0.10 0.09 -0.55 8.37 8.21 2jogA2 LEU 56 HA 0.05 0.10 0.86 -0.75 4.35 4.60 2jogA2 LEU 56 HB2 0.10 -0.02 0.01 -0.04 1.64 1.69 2jogA2 LEU 56 HB3 0.06 -0.07 0.05 -0.04 1.64 1.64 2jogA2 LEU 56 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2jogA2 LEU 56 HD13 0.13 0.04 -0.34 -0.04 0.93 0.72 2jogA2 LEU 56 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 2jogA2 GLU 57 H 0.03 0.45 0.17 -0.55 8.60 8.71 2jogA2 GLU 57 HA 0.06 0.20 0.56 -0.75 4.29 4.35 2jogA2 GLU 57 HB2 0.02 0.01 0.23 -0.04 2.09 2.31 2jogA2 GLU 57 HB3 0.03 -0.17 0.08 -0.04 1.99 1.88 2jogA2 GLU 57 HG2 -0.04 0.16 -0.18 -0.04 2.34 2.23 2jogA2 GLU 57 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2jogA2 GLU 58 H 0.11 0.29 0.20 -0.55 8.60 8.65 2jogA2 GLU 58 HA 0.14 0.08 0.33 -0.75 4.29 4.09 2jogA2 GLU 58 HB2 0.16 0.14 0.15 -0.04 2.09 2.49 2jogA2 GLU 58 HB3 0.06 -0.00 0.08 -0.04 1.99 2.09 2jogA2 GLU 58 HG2 0.02 0.02 -0.16 -0.04 2.34 2.17 2jogA2 GLU 58 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 2jogA2 SER 59 H 0.03 0.05 -0.42 -0.55 8.46 7.58 2jogA2 SER 59 HA -0.00 0.13 0.43 -0.75 4.49 4.30 2jogA2 SER 59 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 2jogA2 SER 59 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 2jogA2 VAL 60 H 0.04 0.12 -0.14 -0.55 8.24 7.71 2jogA2 VAL 60 HA 0.08 0.08 0.43 -0.75 4.13 3.97 2jogA2 VAL 60 HB 0.05 0.06 0.12 -0.04 2.12 2.31 2jogA2 VAL 60 HG13 0.12 0.03 -0.21 -0.04 0.97 0.87 2jogA2 VAL 60 HG23 0.06 -0.00 -0.05 -0.04 0.95 0.92 2jogA2 ALA 61 H -0.00 0.61 -0.14 -0.55 8.40 8.33 2jogA2 ALA 61 HA -0.06 0.05 0.32 -0.75 4.34 3.90 2jogA2 ALA 61 HB3 -0.29 0.02 -0.03 -0.04 1.41 1.07 2jogA2 LEU 62 H -0.07 0.41 -0.35 -0.55 8.37 7.82 2jogA2 LEU 62 HA -0.10 0.00 0.39 -0.75 4.35 3.89 2jogA2 LEU 62 HB2 -0.04 0.13 0.14 -0.04 1.64 1.83 2jogA2 LEU 62 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2jogA2 LEU 62 HG -0.09 0.04 0.04 -0.04 1.64 1.59 2jogA2 LEU 62 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2jogA2 LEU 62 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 2jogA2 ARG 63 H -0.00 0.34 -0.36 -0.55 8.46 7.88 2jogA2 ARG 63 HA -0.02 0.04 0.42 -0.75 4.34 4.03 2jogA2 ARG 63 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2jogA2 ARG 63 HB3 0.04 0.11 0.19 -0.04 1.80 2.10 2jogA2 ARG 63 HG2 -0.18 0.04 -0.23 -0.04 1.67 1.26 2jogA2 ARG 63 HG3 -0.11 -0.01 0.02 -0.04 1.67 1.52 2jogA2 ARG 63 HD2 -0.14 -0.01 -0.02 -0.04 3.22 3.00 2jogA2 ARG 63 HD3 -0.11 -0.09 -0.02 -0.04 3.22 2.97 2jogA2 ILE 64 H 0.07 0.51 -0.12 -0.55 8.25 8.16 2jogA2 ILE 64 HA 0.19 0.09 0.36 -0.75 4.18 4.07 2jogA2 ILE 64 HB 0.07 0.05 0.13 -0.04 1.89 2.09 2jogA2 ILE 64 HG12 0.37 0.03 -0.03 -0.04 1.49 1.81 2jogA2 ILE 64 HG13 0.27 0.09 -0.00 -0.04 1.21 1.52 2jogA2 ILE 64 HG23 0.20 0.03 -0.20 -0.04 0.93 0.92 2jogA2 ILE 64 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2jogA2 ILE 65 H -0.01 0.50 -0.15 -0.55 8.25 8.05 2jogA2 ILE 65 HA -0.03 0.05 0.36 -0.75 4.18 3.80 2jogA2 ILE 65 HB -0.12 0.04 0.09 -0.04 1.89 1.86 2jogA2 ILE 65 HG12 -0.56 -0.04 -0.07 -0.04 1.49 0.78 2jogA2 ILE 65 HG13 -0.22 0.08 0.04 -0.04 1.21 1.07 2jogA2 ILE 65 HG23 -0.23 -0.02 -0.34 -0.04 0.93 0.30 2jogA2 ILE 65 HD13 -0.27 -0.03 -0.11 -0.04 0.88 0.43 2jogA2 THR 66 H 0.02 0.57 -0.11 -0.55 8.28 8.21 2jogA2 THR 66 HA 0.07 0.02 0.39 -0.75 4.39 4.12 2jogA2 THR 66 HB -0.00 0.07 0.14 -0.04 4.32 4.49 2jogA2 THR 66 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 2jogA2 GLU 67 H 0.08 0.48 -0.35 -0.55 8.60 8.26 2jogA2 GLU 67 HA 0.02 0.01 0.45 -0.75 4.29 4.02 2jogA2 GLU 67 HB2 0.07 0.10 0.20 -0.04 2.09 2.42 2jogA2 GLU 67 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 2jogA2 GLU 67 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 2jogA2 GLU 67 HG3 -0.05 0.09 0.08 -0.04 2.34 2.42 2jogA2 GLY 68 H 0.27 0.45 -0.24 -0.55 8.43 8.37 2jogA2 GLY 68 HA2 0.01 0.33 2.15 -0.51 4.01 5.99 2jogA2 GLY 68 HA3 0.01 0.03 0.32 -0.51 4.01 3.87 2jogA2 ALA 69 H 0.27 0.50 -0.12 -0.55 8.40 8.51 2jogA2 ALA 69 HA 0.17 0.09 0.42 -0.75 4.34 4.28 2jogA2 ALA 69 HB3 0.19 0.02 0.09 -0.04 1.41 1.66 2jogA2 SER 70 H 0.07 0.38 -0.27 -0.55 8.46 8.10 2jogA2 SER 70 HA 0.04 0.02 0.37 -0.75 4.49 4.17 2jogA2 SER 70 HB2 0.02 0.14 0.10 -0.04 3.95 4.16 2jogA2 SER 70 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 2jogA2 ILE 71 H 0.01 0.29 -0.32 -0.55 8.25 7.67 2jogA2 ILE 71 HA 0.00 0.03 0.46 -0.75 4.18 3.91 2jogA2 ILE 71 HB -0.07 0.11 0.17 -0.04 1.89 2.06 2jogA2 ILE 71 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.41 2jogA2 ILE 71 HG13 -0.02 0.17 0.13 -0.04 1.21 1.45 2jogA2 ILE 71 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 2jogA2 ILE 71 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.80 2jogA2 LEU 72 H -0.02 0.49 -0.05 -0.55 8.37 8.24 2jogA2 LEU 72 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 2jogA2 LEU 72 HB2 0.03 -0.00 0.04 -0.04 1.64 1.67 2jogA2 LEU 72 HB3 -0.01 0.24 -0.13 -0.04 1.64 1.70 2jogA2 LEU 72 HG -0.20 0.13 0.08 -0.04 1.64 1.61 2jogA2 LEU 72 HD13 -0.30 -0.05 -0.18 -0.04 0.93 0.36 2jogA2 LEU 72 HD23 -0.16 -0.02 0.05 -0.04 0.89 0.72 2jogA2 ARG 73 H 0.09 0.55 -0.21 -0.55 8.46 8.34 2jogA2 ARG 73 HA 0.39 0.05 0.41 -0.75 4.34 4.43 2jogA2 ARG 73 HB2 0.16 0.02 0.12 -0.04 1.90 2.16 2jogA2 ARG 73 HB3 0.09 0.12 0.09 -0.04 1.80 2.06 2jogA2 ARG 73 HG2 0.04 0.00 -0.05 -0.04 1.67 1.63 2jogA2 ARG 73 HG3 0.15 -0.04 0.08 -0.04 1.67 1.82 2jogA2 ARG 73 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.13 2jogA2 ARG 73 HD3 -0.16 -0.08 -0.00 -0.04 3.22 2.94 2jogA2 GLN 74 H 0.07 0.29 -0.60 -0.55 8.47 7.68 2jogA2 GLN 74 HA 0.08 -0.02 0.55 -0.75 4.36 4.22 2jogA2 GLN 74 HB2 0.04 0.23 0.14 -0.04 2.15 2.52 2jogA2 GLN 74 HB3 0.04 -0.14 0.10 -0.04 2.02 1.98 2jogA2 GLN 74 HG2 0.03 -0.12 0.04 -0.04 2.40 2.30 2jogA2 GLN 74 HG3 0.04 0.24 0.11 -0.04 2.39 2.73 2jogA2 GLN 74 HE21 0.01 0.31 -0.18 -0.04 6.97 7.07 2jogA2 GLN 74 HE22 0.00 -0.11 -0.07 -0.04 7.69 7.47 2jogA2 GLU 75 H 0.07 0.37 -0.24 -0.55 8.60 8.25 2jogA2 GLU 75 HA 0.06 -0.07 0.51 -0.75 4.29 4.04 2jogA2 GLU 75 HB2 0.03 0.32 0.19 -0.04 2.09 2.60 2jogA2 GLU 75 HB3 0.05 -0.10 0.14 -0.04 1.99 2.03 2jogA2 GLU 75 HG2 0.07 -0.09 0.06 -0.04 2.34 2.34 2jogA2 GLU 75 HG3 0.04 0.14 0.10 -0.04 2.34 2.58 2jogA2 LYS 76 H 0.03 0.02 0.14 -0.55 8.42 8.06 2jogA2 LYS 76 HA 0.03 0.25 0.81 -0.75 4.32 4.65 2jogA2 LYS 76 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 2jogA2 LYS 76 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.67 2jogA2 LYS 76 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 2jogA2 LYS 76 HG3 0.01 -0.26 0.01 -0.04 1.46 1.17 2jogA2 LYS 76 HD2 0.03 0.05 0.22 -0.04 1.69 1.94 2jogA2 LYS 76 HD3 0.04 0.05 0.08 -0.04 1.68 1.81 2jogA2 LYS 76 HE2 0.03 -0.04 0.10 -0.04 2.99 3.03 2jogA2 LYS 76 HE3 0.01 -0.10 0.17 -0.04 2.99 3.03 2jogA2 ASN 77 H -0.02 0.18 0.15 -0.55 8.53 8.30 2jogA2 ASN 77 HA -0.07 0.06 0.43 -0.75 4.76 4.43 2jogA2 ASN 77 HB2 -0.02 -0.06 0.10 -0.04 2.88 2.87 2jogA2 ASN 77 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.67 2jogA2 ASN 77 HD21 -0.02 0.14 0.12 -0.04 7.03 7.23 2jogA2 ASN 77 HD22 -0.04 0.28 0.02 -0.04 7.74 7.96 2jogA2 LEU 78 H -0.00 0.07 -0.22 -0.55 8.37 7.68 2jogA2 LEU 78 HA -0.01 0.42 0.88 -0.75 4.35 4.89 2jogA2 LEU 78 HB2 0.01 -0.03 -0.14 -0.04 1.64 1.44 2jogA2 LEU 78 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2jogA2 LEU 78 HG 0.00 0.06 -0.34 -0.04 1.64 1.32 2jogA2 LEU 78 HD13 0.01 0.01 -0.37 -0.04 0.93 0.55 2jogA2 LEU 78 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 2jogA2 LEU 79 H -0.02 0.56 0.24 -0.55 8.37 8.61 2jogA2 LEU 79 HA -0.01 0.06 0.52 -0.75 4.35 4.16 2jogA2 LEU 79 HB2 -0.09 -0.03 0.14 -0.04 1.64 1.63 2jogA2 LEU 79 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.52 2jogA2 LEU 79 HG 0.01 0.21 0.08 -0.04 1.64 1.89 2jogA2 LEU 79 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 2jogA2 LEU 79 HD23 0.04 -0.02 0.08 -0.04 0.89 0.95 2jogA2 ASP 80 H -0.03 0.21 0.13 -0.55 8.40 8.16 2jogA2 ASP 80 HA -0.04 0.24 1.04 -0.75 4.63 5.11 2jogA2 ASP 80 HB2 -0.01 0.02 0.10 -0.04 2.71 2.77 2jogA2 ASP 80 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.76 2jogA2 ILE 81 H -0.09 0.36 0.10 -0.55 8.25 8.07 2jogA2 ILE 81 HA -0.03 0.18 0.96 -0.75 4.18 4.54 2jogA2 ILE 81 HB -0.22 -0.00 -0.01 -0.04 1.89 1.61 2jogA2 ILE 81 HG12 -0.01 0.08 -0.09 -0.04 1.49 1.43 2jogA2 ILE 81 HG13 -0.12 -0.19 -0.46 -0.04 1.21 0.41 2jogA2 ILE 81 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 2jogA2 ILE 81 HD13 -0.16 0.03 -0.10 -0.04 0.88 0.61 2jogA2 ASP 82 H -0.01 0.24 0.10 -0.55 8.40 8.18 2jogA2 ASP 82 HA -0.02 -0.03 0.97 -0.75 4.63 4.81 2jogA2 ASP 82 HB2 -0.00 0.04 0.24 -0.04 2.71 2.95 2jogA2 ASP 82 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 2jogA2 ALA 83 H -0.02 0.30 0.11 -0.55 8.40 8.24 2jogA2 ALA 83 HA 0.01 0.07 0.51 -0.75 4.34 4.17 2jogA2 ALA 83 HB3 0.03 0.06 -0.09 -0.04 1.41 1.37 2jogA2 PRO 84 HA 0.01 0.25 0.67 -0.51 4.44 4.86 2jogA2 PRO 84 HB2 -0.01 0.08 0.10 -0.04 2.28 2.41 2jogA2 PRO 84 HB3 0.01 -0.24 0.34 -0.04 2.02 2.09 2jogA2 PRO 84 HG2 0.00 0.09 0.21 -0.04 2.03 2.29 2jogA2 PRO 84 HG3 0.01 -0.02 0.16 -0.04 2.03 2.13 2jogA2 PRO 84 HD2 0.01 0.14 0.25 -0.04 3.68 4.05 2jogA2 PRO 84 HD3 0.01 0.03 0.22 -0.04 3.65 3.87 2jogA2 VAL 85 H 0.00 0.24 0.39 -0.55 8.24 8.31 2jogA2 VAL 85 HA -0.03 0.26 0.82 -0.75 4.13 4.42 2jogA2 VAL 85 HB 0.01 -0.07 -0.23 -0.04 2.12 1.79 2jogA2 VAL 85 HG13 0.15 0.00 -0.34 -0.04 0.97 0.74 2jogA2 VAL 85 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 2jogA2 THR 86 H -0.13 0.53 0.17 -0.55 8.28 8.30 2jogA2 THR 86 HA -0.09 0.27 1.22 -0.75 4.39 5.04 2jogA2 THR 86 HB -0.46 -0.00 0.20 -0.04 4.32 4.01 2jogA2 THR 86 HG23 -0.11 -0.01 -0.35 -0.04 1.22 0.72 2jogA2 VAL 87 H -0.05 0.49 0.33 -0.55 8.24 8.46 2jogA2 VAL 87 HA -0.02 0.23 0.72 -0.75 4.13 4.31 2jogA2 VAL 87 HB -0.01 -0.12 0.10 -0.04 2.12 2.04 2jogA2 VAL 87 HG13 0.01 0.01 -0.18 -0.04 0.97 0.76 2jogA2 VAL 87 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2jogA2 CYS 88 H -0.13 0.75 0.47 -0.55 8.50 9.05 2jogA2 CYS 88 HA -0.16 0.14 1.01 -0.75 4.58 4.82 2jogA2 CYS 88 HB2 -0.76 -0.09 0.09 -0.04 2.97 2.17 2jogA2 CYS 88 HB3 -0.45 0.00 0.07 -0.04 2.97 2.55 2jogA2 GLY 89 H -0.13 0.19 0.08 -0.55 8.43 8.03 2jogA2 GLY 89 HA2 -0.04 0.42 2.23 -0.51 4.01 6.11 2jogA2 GLY 89 HA3 -0.08 -0.07 0.28 -0.51 4.01 3.62 2jogA2 ASP 90 H -0.17 0.08 0.24 -0.55 8.40 8.01 2jogA2 ASP 90 HA -0.13 0.24 0.46 -0.75 4.63 4.45 2jogA2 ASP 90 HB2 -0.56 -0.05 0.07 -0.04 2.71 2.14 2jogA2 ASP 90 HB3 -0.59 0.00 0.04 -0.04 2.70 2.11 2jogA2 ILE 91 H -0.13 0.61 0.41 -0.55 8.25 8.59 2jogA2 ILE 91 HA -0.06 0.31 0.78 -0.75 4.18 4.47 2jogA2 ILE 91 HB 0.20 -0.10 0.22 -0.04 1.89 2.17 2jogA2 ILE 91 HG12 0.31 0.14 -0.08 -0.04 1.49 1.82 2jogA2 ILE 91 HG13 0.42 -0.06 -0.05 -0.04 1.21 1.48 2jogA2 ILE 91 HG23 0.15 -0.10 -0.20 -0.04 0.93 0.73 2jogA2 ILE 91 HD13 0.01 0.04 -0.14 -0.04 0.88 0.75 2jogA2 HIS 92 H -0.18 0.40 0.14 -0.55 8.41 8.22 2jogA2 HIS 92 HA -0.13 0.21 0.07 -0.75 4.63 4.03 2jogA2 HIS 92 HB2 0.02 0.23 -0.32 -0.04 3.26 3.16 2jogA2 HIS 92 HB3 0.03 -0.12 0.23 -0.04 3.20 3.29 2jogA2 HIS 92 HD2 0.11 0.04 -0.17 -0.04 6.97 6.91 2jogA2 HIS 92 HE1 -0.61 -0.01 -0.04 -0.04 7.75 7.05 2jogA2 GLY 93 H 0.10 0.30 -0.36 -0.55 8.43 7.92 2jogA2 GLY 93 HA2 0.20 0.05 0.26 -0.51 4.01 4.01 2jogA2 GLY 93 HA3 0.18 -0.16 0.15 -0.51 4.01 3.68 2jogA2 GLN 94 H 0.18 0.18 -1.02 -0.55 8.47 7.26 2jogA2 GLN 94 HA 0.30 0.08 0.61 -0.75 4.36 4.60 2jogA2 GLN 94 HB2 0.12 0.16 0.16 -0.04 2.15 2.56 2jogA2 GLN 94 HB3 0.16 -0.14 0.15 -0.04 2.02 2.15 2jogA2 GLN 94 HG2 0.15 -0.11 0.00 -0.04 2.40 2.41 2jogA2 GLN 94 HG3 0.19 0.21 0.08 -0.04 2.39 2.83 2jogA2 GLN 94 HE21 0.12 -0.16 0.05 -0.04 6.97 6.94 2jogA2 GLN 94 HE22 0.11 0.03 -0.05 -0.04 7.69 7.74 2jogA2 PHE 95 H 0.45 0.48 -0.25 -0.55 8.34 8.47 2jogA2 PHE 95 HA 0.04 0.06 0.27 -0.75 4.62 4.24 2jogA2 PHE 95 HB2 0.08 0.03 0.02 -0.04 3.15 3.24 2jogA2 PHE 95 HB3 -0.14 0.04 0.06 -0.04 3.06 2.98 2jogA2 PHE 95 HD2 -0.30 0.01 -0.20 -0.04 7.28 6.74 2jogA2 PHE 95 HE2 -0.45 0.05 -0.18 -0.04 7.38 6.76 2jogA2 PHE 95 HZ -0.50 0.02 -0.07 -0.04 7.32 6.73 2jogA2 PHE 96 H 0.44 0.13 -0.18 -0.55 8.34 8.17 2jogA2 PHE 96 HA -0.13 0.11 0.35 -0.75 4.62 4.20 2jogA2 PHE 96 HB2 0.06 -0.06 -0.02 -0.04 3.15 3.09 2jogA2 PHE 96 HB3 0.07 0.17 -0.07 -0.04 3.06 3.19 2jogA2 PHE 96 HD2 -0.14 0.07 0.12 -0.04 7.28 7.29 2jogA2 PHE 96 HE2 -1.21 0.00 0.04 -0.04 7.38 6.17 2jogA2 PHE 96 HZ -0.17 0.04 0.03 -0.04 7.32 7.19 2jogA2 ASP 97 H 0.15 0.21 -0.56 -0.55 8.40 7.65 2jogA2 ASP 97 HA 0.05 0.12 0.70 -0.75 4.63 4.74 2jogA2 ASP 97 HB2 0.09 0.10 0.13 -0.04 2.71 2.99 2jogA2 ASP 97 HB3 0.03 0.08 0.10 -0.04 2.70 2.87 2jogA2 LEU 98 H -0.07 0.29 -0.14 -0.55 8.37 7.90 2jogA2 LEU 98 HA -0.10 0.11 0.52 -0.75 4.35 4.13 2jogA2 LEU 98 HB2 0.04 0.01 -0.00 -0.04 1.64 1.64 2jogA2 LEU 98 HB3 -0.15 0.03 -0.02 -0.04 1.64 1.46 2jogA2 LEU 98 HG 0.18 -0.03 -0.05 -0.04 1.64 1.70 2jogA2 LEU 98 HD13 0.31 -0.02 -0.08 -0.04 0.93 1.10 2jogA2 LEU 98 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2jogA2 MET 99 H -0.34 0.46 -0.15 -0.55 8.47 7.89 2jogA2 MET 99 HA -0.16 0.06 0.42 -0.75 4.52 4.09 2jogA2 MET 99 HB2 -0.29 0.10 0.06 -0.04 2.15 1.97 2jogA2 MET 99 HB3 -0.25 -0.01 -0.03 -0.04 2.03 1.70 2jogA2 MET 99 HG2 -1.24 0.19 -0.01 -0.04 2.63 1.53 2jogA2 MET 99 HG3 -0.68 0.02 -0.05 -0.04 2.56 1.81 2jogA2 MET 99 HE3 -0.88 -0.01 -0.29 -0.04 2.10 0.87 2jogA2 LYS 100 H -0.12 0.23 -0.27 -0.55 8.42 7.71 2jogA2 LYS 100 HA -0.10 0.06 0.39 -0.75 4.32 3.92 2jogA2 LYS 100 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 2jogA2 LYS 100 HB3 -0.06 0.09 0.04 -0.04 1.79 1.82 2jogA2 LYS 100 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 2jogA2 LYS 100 HG3 -0.28 -0.02 -0.20 -0.04 1.46 0.92 2jogA2 LYS 100 HD2 -0.13 -0.06 0.06 -0.04 1.69 1.52 2jogA2 LYS 100 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 2jogA2 LYS 100 HE2 0.24 0.03 -0.02 -0.04 2.99 3.20 2jogA2 LYS 100 HE3 -0.31 -0.01 -0.04 -0.04 2.99 2.59 2jogA2 LEU 101 H -0.15 0.34 -0.36 -0.55 8.37 7.66 2jogA2 LEU 101 HA -0.23 0.03 0.29 -0.75 4.35 3.70 2jogA2 LEU 101 HB2 -0.19 0.18 0.13 -0.04 1.64 1.72 2jogA2 LEU 101 HB3 -0.38 0.07 0.09 -0.04 1.64 1.38 2jogA2 LEU 101 HG -0.21 -0.04 -0.06 -0.04 1.64 1.29 2jogA2 LEU 101 HD13 -0.24 -0.01 -0.02 -0.04 0.93 0.62 2jogA2 LEU 101 HD23 -0.58 -0.00 -0.33 -0.04 0.89 -0.06 2jogA2 PHE 102 H -0.14 0.38 -0.33 -0.55 8.34 7.70 2jogA2 PHE 102 HA -0.16 0.09 0.32 -0.75 4.62 4.12 2jogA2 PHE 102 HB2 -0.12 0.11 0.08 -0.04 3.15 3.18 2jogA2 PHE 102 HB3 -0.08 -0.04 -0.07 -0.04 3.06 2.84 2jogA2 PHE 102 HD2 -0.40 0.16 -0.00 -0.04 7.28 7.00 2jogA2 PHE 102 HE2 -0.36 -0.03 -0.07 -0.04 7.38 6.88 2jogA2 PHE 102 HZ 0.09 -0.03 -0.07 -0.04 7.32 7.26 2jogA2 GLU 103 H -0.02 0.27 -0.52 -0.55 8.60 7.79 2jogA2 GLU 103 HA 0.01 -0.02 0.34 -0.75 4.29 3.87 2jogA2 GLU 103 HB2 -0.11 0.18 0.19 -0.04 2.09 2.31 2jogA2 GLU 103 HB3 -0.07 -0.05 -0.04 -0.04 1.99 1.79 2jogA2 GLU 103 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.20 2jogA2 GLU 103 HG3 -0.02 0.16 0.01 -0.04 2.34 2.44 2jogA2 VAL 104 H -0.21 0.50 -0.14 -0.55 8.24 7.84 2jogA2 VAL 104 HA -0.17 0.03 0.47 -0.75 4.13 3.72 2jogA2 VAL 104 HB -0.38 0.07 0.03 -0.04 2.12 1.81 2jogA2 VAL 104 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 2jogA2 VAL 104 HG23 -1.51 0.03 -0.04 -0.04 0.95 -0.62 2jogA2 GLY 105 H -0.03 0.62 -0.09 -0.55 8.43 8.38 2jogA2 GLY 105 HA2 0.00 0.42 2.18 -0.51 4.01 6.10 2jogA2 GLY 105 HA3 0.16 -0.00 0.22 -0.51 4.01 3.87 2jogA2 GLY 106 H 0.13 0.35 -0.39 -0.55 8.43 7.97 2jogA2 GLY 106 HA2 0.10 0.16 0.29 -0.51 4.01 4.05 2jogA2 GLY 106 HA3 0.07 0.16 0.79 -0.51 4.01 4.52 2jogA2 SER 107 H 0.06 0.06 0.09 -0.55 8.46 8.12 2jogA2 SER 107 HA 0.06 0.15 0.44 -0.75 4.49 4.39 2jogA2 SER 107 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2jogA2 SER 107 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2jogA2 PRO 108 HA 0.20 0.41 0.46 -0.51 4.44 4.99 2jogA2 PRO 108 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 2jogA2 PRO 108 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2jogA2 PRO 108 HG2 -0.15 -0.04 0.02 -0.04 2.03 1.82 2jogA2 PRO 108 HG3 -0.51 0.03 0.05 -0.04 2.03 1.56 2jogA2 PRO 108 HD2 -0.09 -0.00 0.21 -0.04 3.68 3.75 2jogA2 PRO 108 HD3 -0.15 0.26 0.20 -0.04 3.65 3.92 2jogA2 ALA 109 H -0.15 0.03 -0.40 -0.55 8.40 7.34 2jogA2 ALA 109 HA -1.00 0.11 0.36 -0.75 4.34 3.06 2jogA2 ALA 109 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.26 2jogA2 ASN 110 H -0.12 0.20 -0.43 -0.55 8.53 7.65 2jogA2 ASN 110 HA -0.10 0.18 0.68 -0.75 4.76 4.77 2jogA2 ASN 110 HB2 -0.04 -0.01 0.12 -0.04 2.88 2.91 2jogA2 ASN 110 HB3 -0.06 -0.05 -0.20 -0.04 2.79 2.44 2jogA2 ASN 110 HD21 -0.03 -0.01 0.00 -0.04 7.03 6.96 2jogA2 ASN 110 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.59 2jogA2 THR 111 H -0.07 0.06 -0.17 -0.55 8.28 7.55 2jogA2 THR 111 HA -0.07 0.12 0.91 -0.75 4.39 4.60 2jogA2 THR 111 HB 0.12 -0.02 -0.34 -0.04 4.32 4.04 2jogA2 THR 111 HG23 -0.29 0.06 -0.18 -0.04 1.22 0.77 2jogA2 ARG 112 H -0.09 0.14 0.14 -0.55 8.46 8.10 2jogA2 ARG 112 HA 0.05 0.29 0.81 -0.75 4.34 4.74 2jogA2 ARG 112 HB2 0.02 -0.06 0.23 -0.04 1.90 2.06 2jogA2 ARG 112 HB3 0.14 0.08 0.15 -0.04 1.80 2.12 2jogA2 ARG 112 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 2jogA2 ARG 112 HG3 -0.01 -0.05 0.16 -0.04 1.67 1.72 2jogA2 ARG 112 HD2 0.03 -0.10 0.05 -0.04 3.22 3.15 2jogA2 ARG 112 HD3 0.05 0.22 -0.03 -0.04 3.22 3.43 2jogA2 TYR 113 H 0.24 0.52 0.46 -0.55 8.29 8.95 2jogA2 TYR 113 HA 0.04 0.19 1.05 -0.75 4.56 5.08 2jogA2 TYR 113 HB2 0.26 -0.01 0.09 -0.04 3.06 3.36 2jogA2 TYR 113 HB3 0.12 -0.06 0.00 -0.04 2.98 3.00 2jogA2 TYR 113 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 2jogA2 TYR 113 HE2 0.01 0.03 -0.27 -0.04 6.85 6.58 2jogA2 LEU 114 H 0.11 0.57 0.28 -0.55 8.37 8.78 2jogA2 LEU 114 HA 0.31 0.29 0.89 -0.75 4.35 5.09 2jogA2 LEU 114 HB2 0.14 -0.01 -0.39 -0.04 1.64 1.33 2jogA2 LEU 114 HB3 0.06 -0.10 -0.08 -0.04 1.64 1.48 2jogA2 LEU 114 HG 0.10 -0.00 -0.12 -0.04 1.64 1.58 2jogA2 LEU 114 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.69 2jogA2 LEU 114 HD23 0.18 0.04 -0.26 -0.04 0.89 0.81 2jogA2 PHE 115 H 0.44 0.68 0.33 -0.55 8.34 9.23 2jogA2 PHE 115 HA 0.10 0.18 0.90 -0.75 4.62 5.05 2jogA2 PHE 115 HB2 0.06 -0.00 0.23 -0.04 3.15 3.40 2jogA2 PHE 115 HB3 0.43 -0.12 0.06 -0.04 3.06 3.39 2jogA2 PHE 115 HD2 0.03 0.07 -0.07 -0.04 7.28 7.28 2jogA2 PHE 115 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.22 2jogA2 PHE 115 HZ -0.23 0.02 -0.07 -0.04 7.32 6.99 2jogA2 LEU 116 H 0.20 0.42 0.18 -0.55 8.37 8.62 2jogA2 LEU 116 HA 0.13 0.18 0.55 -0.75 4.35 4.46 2jogA2 LEU 116 HB2 0.10 -0.05 0.07 -0.04 1.64 1.72 2jogA2 LEU 116 HB3 0.12 0.01 0.11 -0.04 1.64 1.83 2jogA2 LEU 116 HG 0.04 0.21 0.00 -0.04 1.64 1.85 2jogA2 LEU 116 HD13 0.03 -0.06 -0.14 -0.04 0.93 0.71 2jogA2 LEU 116 HD23 0.06 0.05 -0.14 -0.04 0.89 0.82 2jogA2 GLY 117 H 0.41 -0.02 -0.37 -0.55 8.43 7.90 2jogA2 GLY 117 HA2 -1.08 -0.02 0.27 -0.51 4.01 2.67 2jogA2 GLY 117 HA3 -0.44 0.15 0.52 -0.51 4.01 3.74 2jogA2 ASP 118 H -0.72 0.06 0.17 -0.55 8.40 7.36 2jogA2 ASP 118 HA -0.44 -0.05 0.42 -0.75 4.63 3.80 2jogA2 ASP 118 HB2 -0.08 0.18 -0.29 -0.04 2.71 2.48 2jogA2 ASP 118 HB3 -0.49 -0.06 0.28 -0.04 2.70 2.39 2jogA2 TYR 119 H -0.56 0.10 0.05 -0.55 8.29 7.33 2jogA2 TYR 119 HA -0.06 0.14 0.88 -0.75 4.56 4.77 2jogA2 TYR 119 HB2 -0.09 0.01 -0.07 -0.04 3.06 2.87 2jogA2 TYR 119 HB3 -0.01 0.03 0.00 -0.04 2.98 2.97 2jogA2 TYR 119 HD2 0.03 0.03 -0.21 -0.04 7.15 6.96 2jogA2 TYR 119 HE2 0.11 0.06 -0.08 -0.04 6.85 6.90 2jogA2 VAL 120 H -0.26 -0.00 0.06 -0.55 8.24 7.49 2jogA2 VAL 120 HA -0.09 0.17 0.93 -0.75 4.13 4.38 2jogA2 VAL 120 HB -1.25 -0.10 0.13 -0.04 2.12 0.86 2jogA2 VAL 120 HG13 -0.37 0.02 -0.14 -0.04 0.97 0.44 2jogA2 VAL 120 HG23 -0.51 0.01 -0.14 -0.04 0.95 0.27 2jogA2 ASP 121 H -0.12 0.06 0.07 -0.55 8.40 7.85 2jogA2 ASP 121 HA -0.12 -0.07 0.34 -0.75 4.63 4.03 2jogA2 ASP 121 HB2 -0.42 0.35 0.24 -0.04 2.71 2.84 2jogA2 ASP 121 HB3 -1.18 0.02 0.10 -0.04 2.70 1.60 2jogA2 ARG 122 H -0.11 0.05 0.06 -0.55 8.46 7.90 2jogA2 ARG 122 HA -0.06 0.03 0.39 -0.75 4.34 3.93 2jogA2 ARG 122 HB2 -0.26 0.31 0.01 -0.04 1.90 1.91 2jogA2 ARG 122 HB3 -0.20 0.05 0.06 -0.04 1.80 1.67 2jogA2 ARG 122 HG2 -1.26 0.03 -0.05 -0.04 1.67 0.35 2jogA2 ARG 122 HG3 -0.29 0.01 0.03 -0.04 1.67 1.38 2jogA2 ARG 122 HD2 -0.23 -0.06 -0.02 -0.04 3.22 2.87 2jogA2 ARG 122 HD3 -0.45 -0.01 -0.34 -0.04 3.22 2.38 2jogA2 GLY 123 H 0.06 0.63 -0.11 -0.55 8.43 8.47 2jogA2 GLY 123 HA2 0.07 0.45 2.22 -0.51 4.01 6.25 2jogA2 GLY 123 HA3 0.15 0.28 0.20 -0.51 4.01 4.12 2jogA2 TYR 124 H -0.10 0.28 0.12 -0.55 8.29 8.04 2jogA2 TYR 124 HA -0.27 0.07 0.54 -0.75 4.56 4.15 2jogA2 TYR 124 HB2 -0.90 0.07 0.12 -0.04 3.06 2.31 2jogA2 TYR 124 HB3 -0.98 0.03 0.20 -0.04 2.98 2.20 2jogA2 TYR 124 HD2 -0.80 -0.03 -0.20 -0.04 7.15 6.08 2jogA2 TYR 124 HE2 -0.60 0.03 0.01 -0.04 6.85 6.24 2jogA2 PHE 125 H 0.11 0.19 -0.77 -0.55 8.34 7.31 2jogA2 PHE 125 HA 0.10 0.20 0.83 -0.75 4.62 5.00 2jogA2 PHE 125 HB2 0.27 0.15 0.22 -0.04 3.15 3.75 2jogA2 PHE 125 HB3 0.16 -0.05 0.20 -0.04 3.06 3.33 2jogA2 PHE 125 HD2 0.21 -0.01 0.03 -0.04 7.28 7.47 2jogA2 PHE 125 HE2 0.17 0.08 -0.02 -0.04 7.38 7.57 2jogA2 PHE 125 HZ 0.53 0.08 -0.05 -0.04 7.32 7.84 2jogA2 SER 126 H 0.18 0.29 -0.08 -0.55 8.46 8.30 2jogA2 SER 126 HA 0.21 0.14 0.58 -0.75 4.49 4.66 2jogA2 SER 126 HB2 0.62 0.04 0.10 -0.04 3.95 4.66 2jogA2 SER 126 HB3 0.13 -0.03 0.14 -0.04 3.93 4.14 2jogA2 ILE 127 H 0.19 0.17 -0.17 -0.55 8.25 7.88 2jogA2 ILE 127 HA 0.11 0.07 0.35 -0.75 4.18 3.96 2jogA2 ILE 127 HB 0.01 0.01 0.02 -0.04 1.89 1.89 2jogA2 ILE 127 HG12 0.03 0.07 -0.07 -0.04 1.49 1.47 2jogA2 ILE 127 HG13 -0.05 0.00 -0.16 -0.04 1.21 0.96 2jogA2 ILE 127 HG23 0.09 0.04 -0.11 -0.04 0.93 0.91 2jogA2 ILE 127 HD13 -0.20 -0.01 -0.02 -0.04 0.88 0.61 2jogA2 GLU 128 H 0.09 0.13 -0.38 -0.55 8.60 7.89 2jogA2 GLU 128 HA -0.15 0.07 0.39 -0.75 4.29 3.85 2jogA2 GLU 128 HB2 -0.13 0.12 0.10 -0.04 2.09 2.14 2jogA2 GLU 128 HB3 -1.21 0.04 -0.01 -0.04 1.99 0.78 2jogA2 GLU 128 HG2 -0.41 0.14 0.02 -0.04 2.34 2.04 2jogA2 GLU 128 HG3 -0.16 -0.03 -0.02 -0.04 2.34 2.10 2jogA2 CYS 129 H 0.15 0.28 -0.33 -0.55 8.50 8.06 2jogA2 CYS 129 HA 0.35 0.10 0.42 -0.75 4.58 4.70 2jogA2 CYS 129 HB2 0.20 0.11 0.22 -0.04 2.97 3.46 2jogA2 CYS 129 HB3 0.17 -0.00 -0.03 -0.04 2.97 3.07 2jogA2 VAL 130 H 0.13 0.59 -0.04 -0.55 8.24 8.38 2jogA2 VAL 130 HA 0.19 0.07 0.36 -0.75 4.13 4.00 2jogA2 VAL 130 HB -0.51 0.02 -0.04 -0.04 2.12 1.55 2jogA2 VAL 130 HG13 0.21 0.03 -0.05 -0.04 0.97 1.11 2jogA2 VAL 130 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 2jogA2 LEU 131 H 0.02 0.56 -0.19 -0.55 8.37 8.21 2jogA2 LEU 131 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2jogA2 LEU 131 HB2 0.00 0.09 0.13 -0.04 1.64 1.82 2jogA2 LEU 131 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 2jogA2 LEU 131 HG -0.10 0.15 0.07 -0.04 1.64 1.71 2jogA2 LEU 131 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.70 2jogA2 LEU 131 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 2jogA2 TYR 132 H 0.20 0.48 -0.24 -0.55 8.29 8.19 2jogA2 TYR 132 HA 0.06 -0.00 0.38 -0.75 4.56 4.24 2jogA2 TYR 132 HB2 0.16 0.09 0.12 -0.04 3.06 3.39 2jogA2 TYR 132 HB3 0.24 0.06 0.07 -0.04 2.98 3.30 2jogA2 TYR 132 HD2 0.12 -0.01 -0.13 -0.04 7.15 7.10 2jogA2 TYR 132 HE2 -0.18 0.02 -0.04 -0.04 6.85 6.60 2jogA2 LEU 133 H 0.23 0.54 -0.28 -0.55 8.37 8.31 2jogA2 LEU 133 HA -0.08 0.06 0.39 -0.75 4.35 3.97 2jogA2 LEU 133 HB2 0.23 0.03 0.14 -0.04 1.64 2.00 2jogA2 LEU 133 HB3 -0.24 -0.02 -0.07 -0.04 1.64 1.26 2jogA2 LEU 133 HG -0.03 0.10 0.04 -0.04 1.64 1.72 2jogA2 LEU 133 HD13 -0.75 -0.05 -0.14 -0.04 0.93 -0.06 2jogA2 LEU 133 HD23 -0.73 -0.00 -0.07 -0.04 0.89 0.05 2jogA2 TRP 134 H 0.50 0.57 -0.23 -0.55 7.97 8.25 2jogA2 TRP 134 HA -0.04 0.08 0.42 -0.75 4.62 4.32 2jogA2 TRP 134 HB2 0.01 0.18 0.15 -0.04 3.23 3.53 2jogA2 TRP 134 HB3 0.01 0.01 -0.17 -0.04 3.23 3.03 2jogA2 TRP 134 HD1 0.03 0.13 0.15 -0.04 7.22 7.49 2jogA2 TRP 134 HE1 0.09 0.05 -0.04 -0.04 10.20 10.26 2jogA2 TRP 134 HE3 -0.02 0.06 0.02 -0.04 7.59 7.61 2jogA2 TRP 134 HZ2 0.41 0.04 -0.25 -0.04 7.44 7.60 2jogA2 TRP 134 HZ3 0.00 -0.08 -0.08 -0.04 7.13 6.93 2jogA2 TRP 134 HH2 0.02 -0.04 -0.10 -0.04 7.19 7.04 2jogA2 ALA 135 H 0.13 0.54 -0.17 -0.55 8.40 8.36 2jogA2 ALA 135 HA 0.05 0.05 0.40 -0.75 4.34 4.08 2jogA2 ALA 135 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.32 2jogA2 LEU 136 H -0.17 0.46 -0.33 -0.55 8.37 7.77 2jogA2 LEU 136 HA -0.18 -0.01 0.41 -0.75 4.35 3.82 2jogA2 LEU 136 HB2 -0.37 0.28 0.16 -0.04 1.64 1.66 2jogA2 LEU 136 HB3 -0.14 0.08 -0.07 -0.04 1.64 1.47 2jogA2 LEU 136 HG -0.08 0.03 -0.00 -0.04 1.64 1.54 2jogA2 LEU 136 HD13 -0.26 -0.03 -0.01 -0.04 0.93 0.60 2jogA2 LEU 136 HD23 -0.60 -0.01 -0.04 -0.04 0.89 0.21 2jogA2 LYS 137 H -0.13 0.31 -0.44 -0.55 8.42 7.61 2jogA2 LYS 137 HA -0.13 0.13 0.34 -0.75 4.32 3.90 2jogA2 LYS 137 HB2 -0.26 -0.02 0.02 -0.04 1.87 1.56 2jogA2 LYS 137 HB3 -0.28 0.07 0.19 -0.04 1.79 1.72 2jogA2 LYS 137 HG2 -0.36 -0.05 -0.01 -0.04 1.46 1.00 2jogA2 LYS 137 HG3 -0.20 0.01 -0.36 -0.04 1.46 0.87 2jogA2 LYS 137 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.46 2jogA2 LYS 137 HD3 -0.19 -0.00 0.17 -0.04 1.68 1.61 2jogA2 LYS 137 HE2 -0.20 -0.04 0.06 -0.04 2.99 2.77 2jogA2 LYS 137 HE3 -0.19 -0.06 0.06 -0.04 2.99 2.76 2jogA2 ILE 138 H -0.09 0.38 -0.20 -0.55 8.25 7.78 2jogA2 ILE 138 HA -0.08 0.08 0.44 -0.75 4.18 3.87 2jogA2 ILE 138 HB 0.01 0.03 0.12 -0.04 1.89 2.01 2jogA2 ILE 138 HG12 -0.02 0.04 -0.12 -0.04 1.49 1.35 2jogA2 ILE 138 HG13 -0.03 0.17 0.05 -0.04 1.21 1.35 2jogA2 ILE 138 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2jogA2 ILE 138 HD13 0.12 -0.05 -0.10 -0.04 0.88 0.81 2jogA2 LEU 139 H -0.17 0.29 -0.31 -0.55 8.37 7.64 2jogA2 LEU 139 HA -0.28 0.05 0.56 -0.75 4.35 3.92 2jogA2 LEU 139 HB2 -0.30 -0.01 0.13 -0.04 1.64 1.42 2jogA2 LEU 139 HB3 -0.55 0.05 0.11 -0.04 1.64 1.21 2jogA2 LEU 139 HG -1.89 0.03 -0.11 -0.04 1.64 -0.38 2jogA2 LEU 139 HD13 -0.28 -0.00 0.11 -0.04 0.93 0.71 2jogA2 LEU 139 HD23 -0.23 -0.02 0.01 -0.04 0.89 0.61 2jogA2 TYR 140 H -0.17 0.46 -0.24 -0.55 8.29 7.79 2jogA2 TYR 140 HA -0.07 0.16 0.86 -0.75 4.56 4.75 2jogA2 TYR 140 HB2 -0.08 0.06 0.19 -0.04 3.06 3.19 2jogA2 TYR 140 HB3 -0.06 -0.06 0.13 -0.04 2.98 2.95 2jogA2 TYR 140 HD2 -0.07 0.03 -0.02 -0.04 7.15 7.05 2jogA2 TYR 140 HE2 -0.06 -0.07 -0.04 -0.04 6.85 6.63 2jogA2 PRO 141 HA -0.19 0.18 0.58 -0.51 4.44 4.50 2jogA2 PRO 141 HB2 -0.09 -0.07 0.07 -0.04 2.28 2.16 2jogA2 PRO 141 HB3 -0.11 0.12 0.16 -0.04 2.02 2.15 2jogA2 PRO 141 HG2 -0.05 -0.08 -0.04 -0.04 2.03 1.83 2jogA2 PRO 141 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 2jogA2 PRO 141 HD2 -0.06 0.10 -0.18 -0.04 3.68 3.50 2jogA2 PRO 141 HD3 -0.11 0.16 -0.72 -0.04 3.65 2.94 2jogA2 LYS 142 H -0.06 0.05 -0.62 -0.55 8.42 7.24 2jogA2 LYS 142 HA -0.09 0.21 0.78 -0.75 4.32 4.47 2jogA2 LYS 142 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 2jogA2 LYS 142 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2jogA2 LYS 142 HG2 0.02 0.03 -0.07 -0.04 1.46 1.39 2jogA2 LYS 142 HG3 -0.02 -0.02 -0.19 -0.04 1.46 1.20 2jogA2 LYS 142 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2jogA2 LYS 142 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 2jogA2 LYS 142 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2jogA2 LYS 142 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 2jogA2 THR 143 H -0.17 0.25 -0.17 -0.55 8.28 7.64 2jogA2 THR 143 HA 0.02 0.15 0.79 -0.75 4.39 4.60 2jogA2 THR 143 HB -0.01 -0.00 -0.08 -0.04 4.32 4.19 2jogA2 THR 143 HG23 -0.00 -0.02 -0.27 -0.04 1.22 0.89 2jogA2 LEU 144 H -0.27 0.29 0.21 -0.55 8.37 8.05 2jogA2 LEU 144 HA 0.08 0.17 1.09 -0.75 4.35 4.94 2jogA2 LEU 144 HB2 0.07 0.00 -0.01 -0.04 1.64 1.65 2jogA2 LEU 144 HB3 -0.07 0.06 0.07 -0.04 1.64 1.65 2jogA2 LEU 144 HG 0.18 0.03 -0.13 -0.04 1.64 1.68 2jogA2 LEU 144 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 2jogA2 LEU 144 HD23 -0.11 -0.05 -0.31 -0.04 0.89 0.38 2jogA2 PHE 145 H 0.25 0.67 0.26 -0.55 8.34 8.96 2jogA2 PHE 145 HA 0.01 0.21 0.96 -0.75 4.62 5.05 2jogA2 PHE 145 HB2 0.07 -0.03 0.08 -0.04 3.15 3.23 2jogA2 PHE 145 HB3 0.04 0.00 -0.04 -0.04 3.06 3.02 2jogA2 PHE 145 HD2 0.03 0.08 -0.12 -0.04 7.28 7.23 2jogA2 PHE 145 HE2 0.02 0.02 -0.19 -0.04 7.38 7.19 2jogA2 PHE 145 HZ 0.02 0.02 -0.18 -0.04 7.32 7.13 2jogA2 LEU 146 H 0.08 0.29 0.14 -0.55 8.37 8.32 2jogA2 LEU 146 HA 0.21 0.02 0.99 -0.75 4.35 4.82 2jogA2 LEU 146 HB2 -0.22 0.05 0.04 -0.04 1.64 1.47 2jogA2 LEU 146 HB3 -0.09 -0.04 -0.05 -0.04 1.64 1.42 2jogA2 LEU 146 HG -0.18 0.01 -0.47 -0.04 1.64 0.96 2jogA2 LEU 146 HD13 -0.54 0.03 -0.17 -0.04 0.93 0.21 2jogA2 LEU 146 HD23 -0.59 0.00 -0.10 -0.04 0.89 0.16 2jogA2 LEU 147 H 0.29 0.22 0.06 -0.55 8.37 8.39 2jogA2 LEU 147 HA 0.05 0.26 0.80 -0.75 4.35 4.71 2jogA2 LEU 147 HB2 0.13 0.25 0.04 -0.04 1.64 2.01 2jogA2 LEU 147 HB3 0.04 0.10 -0.27 -0.04 1.64 1.47 2jogA2 LEU 147 HG 0.02 0.07 -0.46 -0.04 1.64 1.24 2jogA2 LEU 147 HD13 0.07 0.00 -0.37 -0.04 0.93 0.59 2jogA2 LEU 147 HD23 0.04 -0.04 -0.25 -0.04 0.89 0.61 2jogA2 ARG 148 H -0.03 0.83 0.18 -0.55 8.46 8.89 2jogA2 ARG 148 HA -0.19 -0.11 0.70 -0.75 4.34 3.99 2jogA2 ARG 148 HB2 -0.04 0.10 -0.01 -0.04 1.90 1.91 2jogA2 ARG 148 HB3 -0.07 0.04 0.04 -0.04 1.80 1.76 2jogA2 ARG 148 HG2 -0.13 -0.03 0.04 -0.04 1.67 1.52 2jogA2 ARG 148 HG3 -0.07 -0.14 0.15 -0.04 1.67 1.57 2jogA2 ARG 148 HD2 0.02 0.23 0.04 -0.04 3.22 3.47 2jogA2 ARG 148 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2jogA2 GLY 149 H -0.40 -0.01 0.32 -0.55 8.43 7.79 2jogA2 GLY 149 HA2 -0.49 0.44 0.78 -0.51 4.01 4.22 2jogA2 GLY 149 HA3 -0.94 -0.21 0.48 -0.51 4.01 2.83 2jogA2 ASN 150 H -0.93 0.32 0.23 -0.55 8.53 7.61 2jogA2 ASN 150 HA -0.32 0.15 0.33 -0.75 4.76 4.17 2jogA2 ASN 150 HB2 -1.81 -0.00 0.02 -0.04 2.88 1.04 2jogA2 ASN 150 HB3 -1.07 0.38 0.04 -0.04 2.79 2.10 2jogA2 ASN 150 HD21 -2.29 0.02 -0.07 -0.04 7.03 4.65 2jogA2 ASN 150 HD22 -0.35 -0.04 -0.04 -0.04 7.74 7.28 2jogA2 HIS 151 H -0.27 -0.06 -0.50 -0.55 8.41 7.03 2jogA2 HIS 151 HA -0.05 0.17 0.60 -0.75 4.63 4.59 2jogA2 HIS 151 HB2 -0.31 -0.14 0.10 -0.04 3.26 2.87 2jogA2 HIS 151 HB3 -0.25 -0.05 0.00 -0.04 3.20 2.86 2jogA2 HIS 151 HD2 -0.09 0.00 -0.00 -0.04 6.97 6.83 2jogA2 HIS 151 HE1 -0.16 -0.01 -0.02 -0.04 7.75 7.52 2jogA2 GLU 152 H -0.21 0.41 -0.23 -0.55 8.60 8.02 2jogA2 GLU 152 HA -0.09 -0.01 0.54 -0.75 4.29 3.97 2jogA2 GLU 152 HB2 -0.21 0.21 0.36 -0.04 2.09 2.40 2jogA2 GLU 152 HB3 -0.07 0.16 0.24 -0.04 1.99 2.28 2jogA2 GLU 152 HG2 -0.41 0.16 0.18 -0.04 2.34 2.23 2jogA2 GLU 152 HG3 -0.95 0.04 0.08 -0.04 2.34 1.48 2jogA2 CYS 153 H 0.13 0.55 0.09 -0.55 8.50 8.72 2jogA2 CYS 153 HA 0.19 0.27 0.70 -0.75 4.58 4.98 2jogA2 CYS 153 HB2 0.39 -0.29 0.13 -0.04 2.97 3.16 2jogA2 CYS 153 HB3 0.25 0.26 -0.02 -0.04 2.97 3.41 2jogA2 ARG 154 H 0.22 0.22 0.18 -0.55 8.46 8.53 2jogA2 ARG 154 HA 0.23 0.17 0.75 -0.75 4.34 4.73 2jogA2 ARG 154 HB2 0.16 0.00 0.15 -0.04 1.90 2.18 2jogA2 ARG 154 HB3 0.17 0.04 -0.01 -0.04 1.80 1.96 2jogA2 ARG 154 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 2jogA2 ARG 154 HG3 0.04 -0.00 -0.11 -0.04 1.67 1.56 2jogA2 ARG 154 HD2 0.08 0.01 0.01 -0.04 3.22 3.28 2jogA2 ARG 154 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 2jogA2 HIS 155 H 0.35 0.15 0.12 -0.55 8.41 8.49 2jogA2 HIS 155 HA 0.12 0.11 0.38 -0.75 4.63 4.48 2jogA2 HIS 155 HB2 0.07 0.07 0.06 -0.04 3.26 3.42 2jogA2 HIS 155 HB3 0.08 0.03 0.13 -0.04 3.20 3.41 2jogA2 HIS 155 HD2 0.13 -0.10 0.08 -0.04 6.97 7.03 2jogA2 HIS 155 HE1 0.23 0.07 -0.06 -0.04 7.75 7.95 2jogA2 LEU 156 H -0.61 0.07 -0.37 -0.55 8.37 6.91 2jogA2 LEU 156 HA -0.06 0.14 0.48 -0.75 4.35 4.16 2jogA2 LEU 156 HB2 -0.11 -0.00 0.03 -0.04 1.64 1.51 2jogA2 LEU 156 HB3 0.30 -0.02 -0.02 -0.04 1.64 1.86 2jogA2 LEU 156 HG -0.49 0.04 0.00 -0.04 1.64 1.16 2jogA2 LEU 156 HD13 0.08 0.05 0.02 -0.04 0.93 1.04 2jogA2 LEU 156 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 2jogA2 THR 157 H 0.19 0.22 -0.30 -0.55 8.28 7.84 2jogA2 THR 157 HA 0.42 -0.10 0.40 -0.75 4.39 4.35 2jogA2 THR 157 HB 0.78 -0.16 0.04 -0.04 4.32 4.94 2jogA2 THR 157 HG23 0.36 0.01 0.15 -0.04 1.22 1.69 2jogA2 GLU 158 H 0.21 0.48 -0.43 -0.55 8.60 8.31 2jogA2 GLU 158 HA 0.03 -0.04 0.47 -0.75 4.29 3.99 2jogA2 GLU 158 HB2 0.16 0.10 0.08 -0.04 2.09 2.40 2jogA2 GLU 158 HB3 0.12 0.09 -0.00 -0.04 1.99 2.16 2jogA2 GLU 158 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 2jogA2 GLU 158 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 2jogA2 TYR 159 H 0.18 0.23 -0.19 -0.55 8.29 7.96 2jogA2 TYR 159 HA -0.05 0.07 0.57 -0.75 4.56 4.40 2jogA2 TYR 159 HB2 -0.08 0.02 0.16 -0.04 3.06 3.13 2jogA2 TYR 159 HB3 -0.29 0.01 0.21 -0.04 2.98 2.88 2jogA2 TYR 159 HD2 -0.26 0.01 0.06 -0.04 7.15 6.92 2jogA2 TYR 159 HE2 -0.10 -0.00 0.01 -0.04 6.85 6.72 2jogA2 PHE 160 H 0.13 0.55 0.02 -0.55 8.34 8.49 2jogA2 PHE 160 HA -0.17 0.13 0.48 -0.75 4.62 4.30 2jogA2 PHE 160 HB2 0.11 0.04 0.14 -0.04 3.15 3.40 2jogA2 PHE 160 HB3 0.06 -0.31 0.24 -0.04 3.06 3.01 2jogA2 PHE 160 HD2 0.05 0.03 -0.04 -0.04 7.28 7.27 2jogA2 PHE 160 HE2 0.05 0.03 0.00 -0.04 7.38 7.42 2jogA2 PHE 160 HZ 0.25 0.07 -0.01 -0.04 7.32 7.59 2jogA2 THR 161 H 0.21 0.08 0.14 -0.55 8.28 8.17 2jogA2 THR 161 HA 0.01 0.26 0.67 -0.75 4.39 4.58 2jogA2 THR 161 HB -0.29 0.03 0.14 -0.04 4.32 4.16 2jogA2 THR 161 HG23 -0.10 0.02 0.04 -0.04 1.22 1.13 2jogA2 PHE 162 H 0.29 0.14 -0.41 -0.55 8.34 7.80 2jogA2 PHE 162 HA 0.00 0.05 0.48 -0.75 4.62 4.40 2jogA2 PHE 162 HB2 0.10 -0.09 0.13 -0.04 3.15 3.24 2jogA2 PHE 162 HB3 0.14 0.14 0.17 -0.04 3.06 3.47 2jogA2 PHE 162 HD2 0.18 0.01 0.02 -0.04 7.28 7.44 2jogA2 PHE 162 HE2 0.10 -0.00 -0.14 -0.04 7.38 7.29 2jogA2 PHE 162 HZ 0.11 0.06 -0.10 -0.04 7.32 7.35 2jogA2 LYS 163 H 0.06 0.57 -0.00 -0.55 8.42 8.49 2jogA2 LYS 163 HA -0.67 -0.02 0.33 -0.75 4.32 3.21 2jogA2 LYS 163 HB2 -0.32 0.13 -0.07 -0.04 1.87 1.57 2jogA2 LYS 163 HB3 -0.23 0.10 0.05 -0.04 1.79 1.68 2jogA2 LYS 163 HG2 -0.63 -0.07 -0.10 -0.04 1.46 0.62 2jogA2 LYS 163 HG3 -1.71 -0.04 -0.05 -0.04 1.46 -0.38 2jogA2 LYS 163 HD2 -0.19 0.08 0.00 -0.04 1.69 1.54 2jogA2 LYS 163 HD3 -0.21 0.03 -0.07 -0.04 1.68 1.38 2jogA2 LYS 163 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 2jogA2 LYS 163 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 2jogA2 GLN 164 H -0.12 0.23 -0.27 -0.55 8.47 7.76 2jogA2 GLN 164 HA -0.17 0.06 0.31 -0.75 4.36 3.81 2jogA2 GLN 164 HB2 -0.06 0.07 0.06 -0.04 2.15 2.18 2jogA2 GLN 164 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 2jogA2 GLN 164 HG2 0.07 0.05 -0.08 -0.04 2.40 2.40 2jogA2 GLN 164 HG3 -0.28 -0.01 -0.26 -0.04 2.39 1.80 2jogA2 GLN 164 HE21 -0.10 0.08 -0.04 -0.04 6.97 6.87 2jogA2 GLN 164 HE22 -0.08 -0.00 -0.02 -0.04 7.69 7.55 2jogA2 GLU 165 H -0.15 0.26 -0.57 -0.55 8.60 7.60 2jogA2 GLU 165 HA -0.51 0.11 0.44 -0.75 4.29 3.57 2jogA2 GLU 165 HB2 -0.04 0.20 0.19 -0.04 2.09 2.39 2jogA2 GLU 165 HB3 -0.17 0.05 0.23 -0.04 1.99 2.07 2jogA2 GLU 165 HG2 -0.15 -0.06 -0.16 -0.04 2.34 1.93 2jogA2 GLU 165 HG3 -0.16 0.13 0.05 -0.04 2.34 2.31 2jogA2 CYS 166 H -0.32 0.60 -0.03 -0.55 8.50 8.20 2jogA2 CYS 166 HA -0.11 -0.02 0.39 -0.75 4.58 4.08 2jogA2 CYS 166 HB2 -0.29 0.17 0.11 -0.04 2.97 2.92 2jogA2 CYS 166 HB3 -0.14 -0.06 0.02 -0.04 2.97 2.75 2jogA2 LYS 167 H -0.22 0.43 -0.47 -0.55 8.42 7.61 2jogA2 LYS 167 HA -0.10 -0.11 0.25 -0.75 4.32 3.61 2jogA2 LYS 167 HB2 -0.11 -0.10 -0.01 -0.04 1.87 1.60 2jogA2 LYS 167 HB3 -0.18 0.07 -0.01 -0.04 1.79 1.62 2jogA2 LYS 167 HG2 -0.20 0.27 0.08 -0.04 1.46 1.57 2jogA2 LYS 167 HG3 -0.15 0.06 -0.51 -0.04 1.46 0.82 2jogA2 LYS 167 HD2 -0.12 -0.08 -0.07 -0.04 1.69 1.39 2jogA2 LYS 167 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 2jogA2 LYS 167 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.83 2jogA2 LYS 167 HE3 -0.09 0.06 -0.08 -0.04 2.99 2.84 2jogA2 ILE 168 H -0.27 0.33 -0.23 -0.55 8.25 7.54 2jogA2 ILE 168 HA -0.21 0.07 0.51 -0.75 4.18 3.80 2jogA2 ILE 168 HB -0.59 -0.02 0.20 -0.04 1.89 1.44 2jogA2 ILE 168 HG12 -0.35 0.15 0.06 -0.04 1.49 1.32 2jogA2 ILE 168 HG13 -0.70 -0.06 -0.04 -0.04 1.21 0.38 2jogA2 ILE 168 HG23 -0.43 -0.01 -0.10 -0.04 0.93 0.35 2jogA2 ILE 168 HD13 -0.21 -0.00 -0.01 -0.04 0.88 0.62 2jogA2 LYS 169 H -0.21 0.57 -0.04 -0.55 8.42 8.18 2jogA2 LYS 169 HA -0.24 0.15 0.65 -0.75 4.32 4.13 2jogA2 LYS 169 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 2jogA2 LYS 169 HB3 -0.19 -0.07 -0.03 -0.04 1.79 1.46 2jogA2 LYS 169 HG2 -0.14 0.05 0.01 -0.04 1.46 1.34 2jogA2 LYS 169 HG3 -0.25 0.02 -0.01 -0.04 1.46 1.19 2jogA2 LYS 169 HD2 -0.08 -0.10 -0.06 -0.04 1.69 1.41 2jogA2 LYS 169 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 2jogA2 LYS 169 HE2 0.00 0.06 0.01 -0.04 2.99 3.03 2jogA2 LYS 169 HE3 -0.20 0.05 0.04 -0.04 2.99 2.84 2jogA2 TYR 170 H 0.00 0.27 -0.13 -0.55 8.29 7.88 2jogA2 TYR 170 HA -0.08 0.19 0.91 -0.75 4.56 4.83 2jogA2 TYR 170 HB2 -0.11 0.05 0.29 -0.04 3.06 3.25 2jogA2 TYR 170 HB3 -0.07 -0.14 0.19 -0.04 2.98 2.92 2jogA2 TYR 170 HD2 -0.08 -0.06 -0.03 -0.04 7.15 6.93 2jogA2 TYR 170 HE2 -0.05 0.00 -0.17 -0.04 6.85 6.59 2jogA2 SER 171 H 0.10 0.06 0.27 -0.55 8.46 8.34 2jogA2 SER 171 HA -0.03 0.29 0.58 -0.75 4.49 4.57 2jogA2 SER 171 HB2 -0.01 -0.04 0.22 -0.04 3.95 4.07 2jogA2 SER 171 HB3 0.01 0.27 -0.19 -0.04 3.93 3.97 2jogA2 GLU 172 H -0.02 0.29 0.16 -0.55 8.60 8.48 2jogA2 GLU 172 HA 0.03 0.09 0.41 -0.75 4.29 4.07 2jogA2 GLU 172 HB2 -0.01 0.09 0.12 -0.04 2.09 2.24 2jogA2 GLU 172 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2jogA2 GLU 172 HG2 0.09 -0.04 -0.00 -0.04 2.34 2.35 2jogA2 GLU 172 HG3 0.10 0.00 0.06 -0.04 2.34 2.46 2jogA2 ARG 173 H -0.01 0.09 -0.31 -0.55 8.46 7.68 2jogA2 ARG 173 HA -0.02 0.13 0.36 -0.75 4.34 4.05 2jogA2 ARG 173 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 2jogA2 ARG 173 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 2jogA2 ARG 173 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.42 2jogA2 ARG 173 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 2jogA2 ARG 173 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 2jogA2 ARG 173 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2jogA2 VAL 174 H -0.05 0.15 -0.21 -0.55 8.24 7.58 2jogA2 VAL 174 HA -0.16 0.11 0.41 -0.75 4.13 3.73 2jogA2 VAL 174 HB -0.15 0.09 0.13 -0.04 2.12 2.15 2jogA2 VAL 174 HG13 -0.35 0.01 -0.14 -0.04 0.97 0.45 2jogA2 VAL 174 HG23 -0.28 0.00 0.02 -0.04 0.95 0.65 2jogA2 TYR 175 H -0.00 0.28 -0.23 -0.55 8.29 7.78 2jogA2 TYR 175 HA -0.27 0.02 0.36 -0.75 4.56 3.92 2jogA2 TYR 175 HB2 -0.22 0.01 0.07 -0.04 3.06 2.87 2jogA2 TYR 175 HB3 -0.13 0.07 0.16 -0.04 2.98 3.04 2jogA2 TYR 175 HD2 -0.18 0.00 -0.05 -0.04 7.15 6.88 2jogA2 TYR 175 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.85 2jogA2 ASP 176 H -0.05 0.63 -0.11 -0.55 8.40 8.32 2jogA2 ASP 176 HA -0.39 0.01 0.37 -0.75 4.63 3.86 2jogA2 ASP 176 HB2 -0.08 0.10 0.10 -0.04 2.71 2.80 2jogA2 ASP 176 HB3 -0.09 -0.00 0.01 -0.04 2.70 2.57 2jogA2 ALA 177 H -0.16 0.35 -0.37 -0.55 8.40 7.67 2jogA2 ALA 177 HA -0.12 0.05 0.36 -0.75 4.34 3.88 2jogA2 ALA 177 HB3 -0.14 0.04 0.09 -0.04 1.41 1.36 2jogA2 CYS 178 H -0.33 0.50 -0.18 -0.55 8.50 7.95 2jogA2 CYS 178 HA -0.56 0.05 0.37 -0.75 4.58 3.69 2jogA2 CYS 178 HB2 -0.43 0.13 0.14 -0.04 2.97 2.77 2jogA2 CYS 178 HB3 -0.98 -0.06 -0.03 -0.04 2.97 1.86 2jogA2 MET 179 H -0.51 0.48 -0.22 -0.55 8.47 7.68 2jogA2 MET 179 HA -0.34 0.00 0.30 -0.75 4.52 3.73 2jogA2 MET 179 HB2 -0.32 0.17 0.14 -0.04 2.15 2.10 2jogA2 MET 179 HB3 -0.16 -0.04 -0.06 -0.04 2.03 1.73 2jogA2 MET 179 HG2 -0.95 0.25 -0.01 -0.04 2.63 1.88 2jogA2 MET 179 HG3 -0.56 -0.07 -0.05 -0.04 2.56 1.84 2jogA2 MET 179 HE3 -0.05 -0.05 -0.17 -0.04 2.10 1.80 2jogA2 ASP 180 H -0.18 0.52 -0.15 -0.55 8.40 8.05 2jogA2 ASP 180 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2jogA2 ASP 180 HB2 -0.04 0.09 0.06 -0.04 2.71 2.78 2jogA2 ASP 180 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 2jogA2 ALA 181 H -0.09 0.33 -0.42 -0.55 8.40 7.68 2jogA2 ALA 181 HA 0.21 0.07 0.48 -0.75 4.34 4.35 2jogA2 ALA 181 HB3 0.30 0.00 0.05 -0.04 1.41 1.72 2jogA2 PHE 182 H 0.08 0.66 -0.06 -0.55 8.34 8.47 2jogA2 PHE 182 HA 0.29 -0.01 0.38 -0.75 4.62 4.53 2jogA2 PHE 182 HB2 0.08 0.14 0.09 -0.04 3.15 3.41 2jogA2 PHE 182 HB3 0.08 -0.01 0.02 -0.04 3.06 3.12 2jogA2 PHE 182 HD2 0.25 -0.01 -0.12 -0.04 7.28 7.36 2jogA2 PHE 182 HE2 -0.46 -0.05 -0.06 -0.04 7.38 6.77 2jogA2 PHE 182 HZ -0.08 -0.10 -0.08 -0.04 7.32 7.03 2jogA2 ASP 183 H 0.20 0.27 -0.48 -0.55 8.40 7.84 2jogA2 ASP 183 HA 0.10 0.16 0.46 -0.75 4.63 4.60 2jogA2 ASP 183 HB2 0.13 0.16 0.01 -0.04 2.71 2.97 2jogA2 ASP 183 HB3 0.12 -0.13 0.14 -0.04 2.70 2.78 2jogA2 CYS 184 H 0.20 0.33 -0.77 -0.55 8.50 7.71 2jogA2 CYS 184 HA 0.08 0.09 0.58 -0.75 4.58 4.58 2jogA2 CYS 184 HB2 0.18 0.16 0.13 -0.04 2.97 3.40 2jogA2 CYS 184 HB3 0.16 -0.06 -0.00 -0.04 2.97 3.03 2jogA2 LEU 185 H 0.11 0.29 -0.30 -0.55 8.37 7.93 2jogA2 LEU 185 HA -0.00 0.06 0.45 -0.75 4.35 4.11 2jogA2 LEU 185 HB2 0.06 0.21 0.16 -0.04 1.64 2.02 2jogA2 LEU 185 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.48 2jogA2 LEU 185 HG 0.19 0.01 -0.03 -0.04 1.64 1.77 2jogA2 LEU 185 HD13 0.14 -0.05 -0.07 -0.04 0.93 0.91 2jogA2 LEU 185 HD23 -0.15 -0.00 -0.17 -0.04 0.89 0.52 2jogA2 PRO 186 HA -0.05 0.08 0.42 -0.51 4.44 4.38 2jogA2 PRO 186 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 2jogA2 PRO 186 HB3 0.00 0.13 0.13 -0.04 2.02 2.24 2jogA2 PRO 186 HG2 0.04 -0.15 0.10 -0.04 2.03 1.97 2jogA2 PRO 186 HG3 0.05 -0.04 0.08 -0.04 2.03 2.08 2jogA2 PRO 186 HD2 -0.00 0.14 0.36 -0.04 3.68 4.14 2jogA2 PRO 186 HD3 -0.01 0.14 0.27 -0.04 3.65 4.02 2jogA2 LEU 187 H -0.04 0.32 0.40 -0.55 8.37 8.51 2jogA2 LEU 187 HA -0.03 0.13 0.80 -0.75 4.35 4.50 2jogA2 LEU 187 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.72 2jogA2 LEU 187 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.48 2jogA2 LEU 187 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 2jogA2 LEU 187 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.76 2jogA2 LEU 187 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 2jogA2 ALA 188 H -0.01 0.63 0.39 -0.55 8.40 8.86 2jogA2 ALA 188 HA 0.01 0.28 0.75 -0.75 4.34 4.63 2jogA2 ALA 188 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.32 2jogA2 ALA 189 H 0.01 0.49 0.32 -0.55 8.40 8.68 2jogA2 ALA 189 HA -0.03 0.13 0.81 -0.75 4.34 4.50 2jogA2 ALA 189 HB3 -0.06 0.02 -0.08 -0.04 1.41 1.24 2jogA2 LEU 190 H -0.03 1.34 0.37 -0.55 8.37 9.50 2jogA2 LEU 190 HA 0.02 0.29 1.02 -0.75 4.35 4.93 2jogA2 LEU 190 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 2jogA2 LEU 190 HB3 -0.01 -0.15 0.08 -0.04 1.64 1.51 2jogA2 LEU 190 HG 0.02 -0.04 -0.16 -0.04 1.64 1.42 2jogA2 LEU 190 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.80 2jogA2 LEU 190 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 2jogA2 MET 191 H 0.05 0.48 0.22 -0.55 8.47 8.67 2jogA2 MET 191 HA -0.04 0.27 0.76 -0.75 4.52 4.76 2jogA2 MET 191 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 2jogA2 MET 191 HB3 0.05 -0.08 0.17 -0.04 2.03 2.13 2jogA2 MET 191 HG2 -0.05 0.09 0.13 -0.04 2.63 2.76 2jogA2 MET 191 HG3 -0.06 0.02 0.02 -0.04 2.56 2.51 2jogA2 MET 191 HE3 -0.72 -0.01 -0.04 -0.04 2.10 1.30 2jogA2 ASN 192 H -0.01 0.64 0.34 -0.55 8.53 8.95 2jogA2 ASN 192 HA -0.00 0.01 0.32 -0.75 4.76 4.33 2jogA2 ASN 192 HB2 0.16 0.18 -0.23 -0.04 2.88 2.95 2jogA2 ASN 192 HB3 0.04 0.02 0.21 -0.04 2.79 3.01 2jogA2 ASN 192 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.86 2jogA2 ASN 192 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 2jogA2 GLN 193 H -0.01 0.23 -0.60 -0.55 8.47 7.55 2jogA2 GLN 193 HA -0.03 0.01 0.11 -0.75 4.36 3.70 2jogA2 GLN 193 HB2 -0.03 -0.10 -0.37 -0.04 2.15 1.62 2jogA2 GLN 193 HB3 -0.05 0.10 0.11 -0.04 2.02 2.13 2jogA2 GLN 193 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 2jogA2 GLN 193 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 2jogA2 GLN 193 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.88 2jogA2 GLN 193 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2jogA2 GLN 194 H -0.03 0.12 -0.75 -0.55 8.47 7.26 2jogA2 GLN 194 HA -0.22 0.29 0.95 -0.75 4.36 4.63 2jogA2 GLN 194 HB2 -0.31 0.03 0.03 -0.04 2.15 1.86 2jogA2 GLN 194 HB3 -0.85 -0.13 -0.01 -0.04 2.02 0.98 2jogA2 GLN 194 HG2 -0.25 0.00 0.04 -0.04 2.40 2.16 2jogA2 GLN 194 HG3 -0.15 0.18 -0.21 -0.04 2.39 2.16 2jogA2 GLN 194 HE21 -0.11 0.04 -0.02 -0.04 6.97 6.85 2jogA2 GLN 194 HE22 -0.09 -0.07 -0.02 -0.04 7.69 7.47 2jogA2 PHE 195 H 0.08 0.41 0.19 -0.55 8.34 8.47 2jogA2 PHE 195 HA 0.00 0.27 1.04 -0.75 4.62 5.18 2jogA2 PHE 195 HB2 -0.06 -0.02 0.12 -0.04 3.15 3.15 2jogA2 PHE 195 HB3 0.03 0.02 0.01 -0.04 3.06 3.08 2jogA2 PHE 195 HD2 -0.05 0.15 -0.02 -0.04 7.28 7.32 2jogA2 PHE 195 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.18 2jogA2 PHE 195 HZ -0.25 0.00 -0.12 -0.04 7.32 6.91 2jogA2 LEU 196 H 0.14 0.52 0.36 -0.55 8.37 8.84 2jogA2 LEU 196 HA 0.06 0.21 1.01 -0.75 4.35 4.88 2jogA2 LEU 196 HB2 0.08 0.01 -0.08 -0.04 1.64 1.62 2jogA2 LEU 196 HB3 0.07 -0.05 0.11 -0.04 1.64 1.72 2jogA2 LEU 196 HG 0.10 -0.04 -0.15 -0.04 1.64 1.51 2jogA2 LEU 196 HD13 0.01 -0.01 -0.30 -0.04 0.93 0.59 2jogA2 LEU 196 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 2jogA2 CYS 197 H 0.04 0.80 0.40 -0.55 8.50 9.19 2jogA2 CYS 197 HA 0.06 0.42 0.94 -0.75 4.58 5.24 2jogA2 CYS 197 HB2 0.02 -0.09 0.19 -0.04 2.97 3.06 2jogA2 CYS 197 HB3 0.04 0.05 0.00 -0.04 2.97 3.02 2jogA2 VAL 198 H 0.04 0.64 0.39 -0.55 8.24 8.76 2jogA2 VAL 198 HA 0.03 0.25 0.79 -0.75 4.13 4.45 2jogA2 VAL 198 HB 0.01 -0.13 0.14 -0.04 2.12 2.09 2jogA2 VAL 198 HG13 0.00 0.02 -0.23 -0.04 0.97 0.71 2jogA2 VAL 198 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.59 2jogA2 HIS 199 H 0.07 0.17 0.23 -0.55 8.41 8.33 2jogA2 HIS 199 HA -0.03 0.03 0.91 -0.75 4.63 4.78 2jogA2 HIS 199 HB2 -0.11 0.28 0.22 -0.04 3.26 3.61 2jogA2 HIS 199 HB3 -0.16 -0.03 0.32 -0.04 3.20 3.29 2jogA2 HIS 199 HD2 -0.69 0.51 0.16 -0.04 6.97 6.90 2jogA2 HIS 199 HE1 -0.15 -0.08 -0.10 -0.04 7.75 7.37 2jogA2 GLY 200 H 0.04 0.15 0.33 -0.55 8.43 8.40 2jogA2 GLY 200 HA2 0.02 0.34 1.90 -0.51 4.01 5.76 2jogA2 GLY 200 HA3 0.06 -0.04 0.17 -0.51 4.01 3.69 2jogA2 GLY 201 H 0.02 0.39 0.25 -0.55 8.43 8.55 2jogA2 GLY 201 HA2 -0.08 -0.03 0.29 -0.51 4.01 3.68 2jogA2 GLY 201 HA3 -0.17 0.04 0.47 -0.51 4.01 3.84 2jogA2 LEU 202 H -0.50 0.08 0.00 -0.55 8.37 7.41 2jogA2 LEU 202 HA -0.32 0.16 0.51 -0.75 4.35 3.95 2jogA2 LEU 202 HB2 -0.35 -0.06 -0.02 -0.04 1.64 1.17 2jogA2 LEU 202 HB3 -0.40 0.04 0.02 -0.04 1.64 1.26 2jogA2 LEU 202 HG -1.55 0.06 -0.04 -0.04 1.64 0.07 2jogA2 LEU 202 HD13 -0.31 0.01 -0.21 -0.04 0.93 0.37 2jogA2 LEU 202 HD23 -0.22 0.00 -0.04 -0.04 0.89 0.59 2jogA2 SER 203 H -0.26 0.32 0.14 -0.55 8.46 8.11 2jogA2 SER 203 HA -0.01 0.19 0.72 -0.75 4.49 4.63 2jogA2 SER 203 HB2 -0.01 0.12 -0.11 -0.04 3.95 3.91 2jogA2 SER 203 HB3 -0.07 0.04 -0.03 -0.04 3.93 3.82 2jogA2 PRO 204 HA -0.91 0.15 0.36 -0.51 4.44 3.53 2jogA2 PRO 204 HB2 -0.56 0.06 -0.08 -0.04 2.28 1.66 2jogA2 PRO 204 HB3 -1.26 0.02 0.02 -0.04 2.02 0.75 2jogA2 PRO 204 HG2 -0.39 0.00 0.01 -0.04 2.03 1.61 2jogA2 PRO 204 HG3 -0.84 0.05 -0.02 -0.04 2.03 1.18 2jogA2 PRO 204 HD2 -0.14 0.11 0.16 -0.04 3.68 3.76 2jogA2 PRO 204 HD3 -0.24 0.18 0.06 -0.04 3.65 3.62 2jogA2 GLU 205 H -0.19 0.10 -0.20 -0.55 8.60 7.77 2jogA2 GLU 205 HA -0.10 0.19 0.57 -0.75 4.29 4.20 2jogA2 GLU 205 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.96 2jogA2 GLU 205 HB3 -0.04 0.06 0.13 -0.04 1.99 2.09 2jogA2 GLU 205 HG2 -0.09 0.07 -0.07 -0.04 2.34 2.21 2jogA2 GLU 205 HG3 -0.14 -0.09 -0.07 -0.04 2.34 2.01 2jogA2 ILE 206 H -0.10 0.24 -0.90 -0.55 8.25 6.95 2jogA2 ILE 206 HA 0.03 0.10 0.83 -0.75 4.18 4.38 2jogA2 ILE 206 HB -0.06 -0.05 0.03 -0.04 1.89 1.77 2jogA2 ILE 206 HG12 0.01 0.08 -0.27 -0.04 1.49 1.27 2jogA2 ILE 206 HG13 -0.02 -0.15 -0.66 -0.04 1.21 0.34 2jogA2 ILE 206 HG23 0.10 0.02 -0.19 -0.04 0.93 0.81 2jogA2 ILE 206 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.62 2jogA2 ASN 207 H 0.07 0.14 0.02 -0.55 8.53 8.21 2jogA2 ASN 207 HA 0.44 0.24 0.84 -0.75 4.76 5.53 2jogA2 ASN 207 HB2 -0.07 -0.01 -0.03 -0.04 2.88 2.73 2jogA2 ASN 207 HB3 -0.09 0.03 0.10 -0.04 2.79 2.79 2jogA2 ASN 207 HD21 0.08 0.02 -0.12 -0.04 7.03 6.97 2jogA2 ASN 207 HD22 -0.04 0.16 -0.08 -0.04 7.74 7.74 2jogA2 THR 208 H 0.13 0.05 0.01 -0.55 8.28 7.93 2jogA2 THR 208 HA -0.01 0.31 0.67 -0.75 4.39 4.61 2jogA2 THR 208 HB 0.03 -0.08 0.10 -0.04 4.32 4.33 2jogA2 THR 208 HG23 0.06 0.05 -0.20 -0.04 1.22 1.09 2jogA2 LEU 209 H 0.02 0.30 0.12 -0.55 8.37 8.26 2jogA2 LEU 209 HA 0.08 0.13 0.37 -0.75 4.35 4.17 2jogA2 LEU 209 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2jogA2 LEU 209 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 2jogA2 LEU 209 HG 0.03 0.02 -0.03 -0.04 1.64 1.62 2jogA2 LEU 209 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 2jogA2 LEU 209 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.85 2jogA2 ASP 210 H 0.03 0.10 -0.21 -0.55 8.40 7.77 2jogA2 ASP 210 HA 0.02 0.12 0.41 -0.75 4.63 4.42 2jogA2 ASP 210 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 2jogA2 ASP 210 HB3 0.02 0.07 -0.07 -0.04 2.70 2.67 2jogA2 ASP 211 H 0.04 0.13 -0.43 -0.55 8.40 7.60 2jogA2 ASP 211 HA 0.02 0.09 0.34 -0.75 4.63 4.32 2jogA2 ASP 211 HB2 0.06 0.18 0.13 -0.04 2.71 3.04 2jogA2 ASP 211 HB3 0.02 0.11 0.09 -0.04 2.70 2.89 2jogA2 ILE 212 H 0.04 0.24 -0.49 -0.55 8.25 7.48 2jogA2 ILE 212 HA 0.01 0.08 0.47 -0.75 4.18 3.99 2jogA2 ILE 212 HB 0.03 0.15 0.08 -0.04 1.89 2.11 2jogA2 ILE 212 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.33 2jogA2 ILE 212 HG13 0.06 -0.01 -0.07 -0.04 1.21 1.15 2jogA2 ILE 212 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 2jogA2 ILE 212 HD13 0.05 0.00 -0.12 -0.04 0.88 0.78 2jogA2 ARG 213 H 0.02 0.33 -0.02 -0.55 8.46 8.23 2jogA2 ARG 213 HA 0.01 0.01 0.46 -0.75 4.34 4.06 2jogA2 ARG 213 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 2jogA2 ARG 213 HB3 0.02 0.01 0.09 -0.04 1.80 1.87 2jogA2 ARG 213 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 2jogA2 ARG 213 HG3 0.02 0.21 0.08 -0.04 1.67 1.93 2jogA2 ARG 213 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 2jogA2 ARG 213 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2jogA2 LYS 214 H 0.02 0.39 -0.35 -0.55 8.42 7.93 2jogA2 LYS 214 HA 0.02 0.08 0.47 -0.75 4.32 4.14 2jogA2 LYS 214 HB2 0.01 0.05 0.03 -0.04 1.87 1.93 2jogA2 LYS 214 HB3 0.02 -0.06 0.16 -0.04 1.79 1.86 2jogA2 LYS 214 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 2jogA2 LYS 214 HG3 0.02 0.28 0.05 -0.04 1.46 1.77 2jogA2 LYS 214 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2jogA2 LYS 214 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2jogA2 LYS 214 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2jogA2 LYS 214 HE3 0.01 -0.08 -0.10 -0.04 2.99 2.78 2jogA2 LEU 215 H 0.01 0.28 -1.07 -0.55 8.37 7.04 2jogA2 LEU 215 HA 0.01 0.05 0.77 -0.75 4.35 4.43 2jogA2 LEU 215 HB2 -0.01 0.22 0.08 -0.04 1.64 1.88 2jogA2 LEU 215 HB3 -0.01 -0.10 0.01 -0.04 1.64 1.49 2jogA2 LEU 215 HG 0.01 0.10 0.18 -0.04 1.64 1.89 2jogA2 LEU 215 HD13 -0.00 -0.06 -0.07 -0.04 0.93 0.76 2jogA2 LEU 215 HD23 0.00 -0.04 -0.09 -0.04 0.89 0.72 2jogA2 ASP 216 H 0.00 0.08 0.10 -0.55 8.40 8.04 2jogA2 ASP 216 HA 0.04 0.16 0.84 -0.75 4.63 4.91 2jogA2 ASP 216 HB2 0.04 0.00 0.02 -0.04 2.71 2.73 2jogA2 ASP 216 HB3 0.03 -0.03 0.10 -0.04 2.70 2.75 2jogA2 ARG 217 H -0.16 0.19 0.15 -0.55 8.46 8.08 2jogA2 ARG 217 HA -0.11 0.09 0.61 -0.75 4.34 4.18 2jogA2 ARG 217 HB2 -0.21 -0.08 0.04 -0.04 1.90 1.61 2jogA2 ARG 217 HB3 -0.50 -0.06 0.13 -0.04 1.80 1.33 2jogA2 ARG 217 HG2 -0.73 0.05 -0.30 -0.04 1.67 0.65 2jogA2 ARG 217 HG3 -0.21 0.09 -0.13 -0.04 1.67 1.37 2jogA2 ARG 217 HD2 -0.23 0.15 -0.63 -0.04 3.22 2.46 2jogA2 ARG 217 HD3 -0.19 -0.12 -0.28 -0.04 3.22 2.59 2jogA2 PHE 218 H -0.36 -0.04 0.04 -0.55 8.34 7.42 2jogA2 PHE 218 HA 0.04 0.33 0.47 -0.75 4.62 4.71 2jogA2 PHE 218 HB2 0.02 -0.09 0.22 -0.04 3.15 3.25 2jogA2 PHE 218 HB3 0.03 -0.02 0.10 -0.04 3.06 3.12 2jogA2 PHE 218 HD2 0.03 -0.05 0.05 -0.04 7.28 7.27 2jogA2 PHE 218 HE2 0.02 0.00 0.12 -0.04 7.38 7.48 2jogA2 PHE 218 HZ 0.02 0.24 0.12 -0.04 7.32 7.66 2jogA2 LYS 219 H 0.06 0.90 0.40 -0.55 8.42 9.23 2jogA2 LYS 219 HA 0.08 -0.06 0.36 -0.75 4.32 3.94 2jogA2 LYS 219 HB2 0.04 -0.15 0.12 -0.04 1.87 1.84 2jogA2 LYS 219 HB3 0.08 0.20 -0.16 -0.04 1.79 1.87 2jogA2 LYS 219 HG2 0.03 0.06 -0.58 -0.04 1.46 0.93 2jogA2 LYS 219 HG3 0.03 0.04 -0.48 -0.04 1.46 1.01 2jogA2 LYS 219 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.56 2jogA2 LYS 219 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2jogA2 LYS 219 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2jogA2 LYS 219 HE3 0.04 -0.01 -0.12 -0.04 2.99 2.86 2jogA2 GLU 220 H 0.05 0.05 0.13 -0.55 8.60 8.28 2jogA2 GLU 220 HA 0.08 0.21 0.71 -0.75 4.29 4.54 2jogA2 GLU 220 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 2jogA2 GLU 220 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 2jogA2 GLU 220 HG2 0.08 -0.07 -0.04 -0.04 2.34 2.27 2jogA2 GLU 220 HG3 0.09 0.28 -0.20 -0.04 2.34 2.47 2jogA2 PRO 221 HA 0.03 0.09 0.41 -0.51 4.44 4.46 2jogA2 PRO 221 HB2 0.18 0.04 -0.04 -0.04 2.28 2.42 2jogA2 PRO 221 HB3 0.09 0.09 0.01 -0.04 2.02 2.17 2jogA2 PRO 221 HG2 0.24 -0.13 0.11 -0.04 2.03 2.21 2jogA2 PRO 221 HG3 0.14 0.16 0.00 -0.04 2.03 2.29 2jogA2 PRO 221 HD2 0.15 -0.17 0.29 -0.04 3.68 3.91 2jogA2 PRO 221 HD3 0.10 0.37 0.28 -0.04 3.65 4.36 2jogA2 PRO 222 HA -0.12 0.05 0.43 -0.51 4.44 4.30 2jogA2 PRO 222 HB2 -0.39 -0.10 0.16 -0.04 2.28 1.91 2jogA2 PRO 222 HB3 -0.19 0.04 0.17 -0.04 2.02 2.00 2jogA2 PRO 222 HG2 -0.16 0.15 0.13 -0.04 2.03 2.11 2jogA2 PRO 222 HG3 -0.16 0.01 0.16 -0.04 2.03 1.99 2jogA2 PRO 222 HD2 -0.02 -0.00 0.18 -0.04 3.68 3.80 2jogA2 PRO 222 HD3 -0.04 0.34 0.28 -0.04 3.65 4.18 2jogA2 ALA 223 H -0.12 0.13 0.17 -0.55 8.40 8.03 2jogA2 ALA 223 HA -0.19 0.14 0.40 -0.75 4.34 3.94 2jogA2 ALA 223 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 2jogA2 TYR 224 H -0.24 0.08 -0.54 -0.55 8.29 7.04 2jogA2 TYR 224 HA -0.08 0.12 0.46 -0.75 4.56 4.30 2jogA2 TYR 224 HB2 -0.02 -0.09 0.12 -0.04 3.06 3.02 2jogA2 TYR 224 HB3 -0.09 0.15 -0.20 -0.04 2.98 2.80 2jogA2 TYR 224 HD2 -0.02 -0.04 -0.19 -0.04 7.15 6.85 2jogA2 TYR 224 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2jogA2 GLY 225 H 0.23 0.15 0.13 -0.55 8.43 8.39 2jogA2 GLY 225 HA2 0.15 0.03 0.39 -0.51 4.01 4.07 2jogA2 GLY 225 HA3 -0.06 0.26 0.95 -0.51 4.01 4.65 2jogA2 PRO 226 HA 0.02 0.02 0.43 -0.51 4.44 4.40 2jogA2 PRO 226 HB2 -0.00 0.15 -0.09 -0.04 2.28 2.30 2jogA2 PRO 226 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 2jogA2 PRO 226 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.12 2jogA2 PRO 226 HG3 -0.00 0.16 0.09 -0.04 2.03 2.23 2jogA2 PRO 226 HD2 -0.02 0.19 0.27 -0.04 3.68 4.08 2jogA2 PRO 226 HD3 0.02 0.15 0.19 -0.04 3.65 3.96 2jogA2 MET 227 H 0.01 0.19 -0.00 -0.55 8.47 8.12 2jogA2 MET 227 HA 0.02 0.13 0.35 -0.75 4.52 4.26 2jogA2 MET 227 HB2 -0.00 0.03 0.07 -0.04 2.15 2.20 2jogA2 MET 227 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 2jogA2 MET 227 HG2 0.02 -0.02 -0.26 -0.04 2.63 2.33 2jogA2 MET 227 HG3 -0.00 0.01 -0.02 -0.04 2.56 2.52 2jogA2 MET 227 HE3 0.00 0.04 -0.02 -0.04 2.10 2.08 2jogA2 CYS 228 H 0.04 0.01 -0.52 -0.55 8.50 7.49 2jogA2 CYS 228 HA 0.22 0.15 0.31 -0.75 4.58 4.50 2jogA2 CYS 228 HB2 0.06 0.22 -0.15 -0.04 2.97 3.05 2jogA2 CYS 228 HB3 0.05 -0.17 -0.47 -0.04 2.97 2.34 2jogA2 ASP 229 H 0.13 0.41 -0.29 -0.55 8.40 8.10 2jogA2 ASP 229 HA 0.23 -0.00 0.33 -0.75 4.63 4.43 2jogA2 ASP 229 HB2 0.11 0.08 0.21 -0.04 2.71 3.06 2jogA2 ASP 229 HB3 0.19 0.01 0.01 -0.04 2.70 2.86 2jogA2 ILE 230 H 0.08 0.53 -0.20 -0.55 8.25 8.12 2jogA2 ILE 230 HA 0.05 0.14 0.24 -0.75 4.18 3.85 2jogA2 ILE 230 HB 0.03 0.14 0.07 -0.04 1.89 2.09 2jogA2 ILE 230 HG12 -0.03 0.09 -0.07 -0.04 1.49 1.44 2jogA2 ILE 230 HG13 0.01 0.07 -0.02 -0.04 1.21 1.23 2jogA2 ILE 230 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 2jogA2 ILE 230 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.70 2jogA2 LEU 231 H 0.10 0.31 -0.57 -0.55 8.37 7.66 2jogA2 LEU 231 HA -0.04 -0.04 0.70 -0.75 4.35 4.22 2jogA2 LEU 231 HB2 0.05 0.17 0.12 -0.04 1.64 1.93 2jogA2 LEU 231 HB3 -0.30 -0.18 0.00 -0.04 1.64 1.13 2jogA2 LEU 231 HG -0.18 -0.07 -0.06 -0.04 1.64 1.28 2jogA2 LEU 231 HD13 -0.02 0.08 -0.06 -0.04 0.93 0.90 2jogA2 LEU 231 HD23 -0.06 0.01 -0.24 -0.04 0.89 0.56 2jogA2 TRP 232 H 0.26 0.32 -0.09 -0.55 7.97 7.91 2jogA2 TRP 232 HA 0.05 0.13 0.87 -0.75 4.62 4.91 2jogA2 TRP 232 HB2 0.03 -0.05 -0.05 -0.04 3.23 3.11 2jogA2 TRP 232 HB3 0.04 -0.03 -0.02 -0.04 3.23 3.18 2jogA2 TRP 232 HD1 0.02 0.17 -0.08 -0.04 7.22 7.29 2jogA2 TRP 232 HE1 0.07 0.02 -0.06 -0.04 10.20 10.18 2jogA2 TRP 232 HE3 0.17 0.02 0.01 -0.04 7.59 7.75 2jogA2 TRP 232 HZ2 0.13 -0.03 -0.04 -0.04 7.44 7.46 2jogA2 TRP 232 HZ3 0.16 0.02 0.01 -0.04 7.13 7.28 2jogA2 TRP 232 HH2 0.12 -0.06 -0.03 -0.04 7.19 7.18 2jogA2 SER 233 H 0.19 0.56 0.06 -0.55 8.46 8.73 2jogA2 SER 233 HA 0.20 -0.13 0.37 -0.75 4.49 4.18 2jogA2 SER 233 HB2 0.16 -0.12 -0.21 -0.04 3.95 3.74 2jogA2 SER 233 HB3 0.41 -0.10 -0.33 -0.04 3.93 3.87 2jogA2 ASP 234 H 0.02 0.17 0.26 -0.55 8.40 8.30 2jogA2 ASP 234 HA 0.10 0.25 0.63 -0.75 4.63 4.86 2jogA2 ASP 234 HB2 -0.22 -0.09 0.04 -0.04 2.71 2.40 2jogA2 ASP 234 HB3 0.26 -0.01 0.07 -0.04 2.70 2.97 2jogA2 PRO 235 HA -1.05 0.14 0.57 -0.51 4.44 3.58 2jogA2 PRO 235 HB2 -0.24 0.02 0.02 -0.04 2.28 2.04 2jogA2 PRO 235 HB3 -0.70 0.01 0.09 -0.04 2.02 1.38 2jogA2 PRO 235 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 2jogA2 PRO 235 HG3 -0.21 0.06 0.02 -0.04 2.03 1.85 2jogA2 PRO 235 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 2jogA2 PRO 235 HD3 0.03 0.24 0.14 -0.04 3.65 4.02 2jogA2 LEU 236 H 0.12 0.48 0.22 -0.55 8.37 8.63 2jogA2 LEU 236 HA -0.45 0.08 0.32 -0.75 4.35 3.55 2jogA2 LEU 236 HB2 0.10 0.07 -0.04 -0.04 1.64 1.73 2jogA2 LEU 236 HB3 -0.03 -0.23 -0.17 -0.04 1.64 1.17 2jogA2 LEU 236 HG 0.02 -0.03 -0.14 -0.04 1.64 1.44 2jogA2 LEU 236 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 2jogA2 LEU 236 HD23 0.10 0.01 -0.67 -0.04 0.89 0.30 2jogA2 GLU 237 H -0.39 0.13 0.11 -0.55 8.60 7.91 2jogA2 GLU 237 HA -0.15 0.17 0.35 -0.75 4.29 3.90 2jogA2 GLU 237 HB2 -0.23 -0.04 0.14 -0.04 2.09 1.92 2jogA2 GLU 237 HB3 -0.09 0.01 -0.04 -0.04 1.99 1.83 2jogA2 GLU 237 HG2 -0.10 0.06 0.10 -0.04 2.34 2.37 2jogA2 GLU 237 HG3 -0.11 -0.01 0.05 -0.04 2.34 2.22 2jogA2 ASP 238 H -0.04 -0.05 -0.84 -0.55 8.40 6.92 2jogA2 ASP 238 HA 0.03 0.27 0.76 -0.75 4.63 4.93 2jogA2 ASP 238 HB2 -0.00 0.02 -0.08 -0.04 2.71 2.60 2jogA2 ASP 238 HB3 -0.01 0.12 -0.12 -0.04 2.70 2.65 2jogA2 PHE 239 H 0.21 0.44 -0.20 -0.55 8.34 8.24 2jogA2 PHE 239 HA 0.06 -0.05 0.39 -0.75 4.62 4.27 2jogA2 PHE 239 HB2 0.10 0.18 0.10 -0.04 3.15 3.48 2jogA2 PHE 239 HB3 0.25 0.03 0.07 -0.04 3.06 3.38 2jogA2 PHE 239 HD2 0.19 -0.07 0.17 -0.04 7.28 7.53 2jogA2 PHE 239 HE2 0.24 0.08 -0.23 -0.04 7.38 7.43 2jogA2 PHE 239 HZ 0.07 0.04 -0.09 -0.04 7.32 7.30 2jogA2 GLY 240 H 0.03 0.18 -1.62 -0.55 8.43 6.47 2jogA2 GLY 240 HA2 -0.11 0.02 0.34 -0.51 4.01 3.74 2jogA2 GLY 240 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 2jogA2 ASN 241 H -0.01 0.11 0.02 -0.55 8.53 8.10 2jogA2 ASN 241 HA -0.03 0.20 0.69 -0.75 4.76 4.86 2jogA2 ASN 241 HB2 -0.01 -0.03 0.20 -0.04 2.88 2.99 2jogA2 ASN 241 HB3 -0.02 0.03 0.14 -0.04 2.79 2.90 2jogA2 ASN 241 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2jogA2 ASN 241 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 2jogA2 GLU 242 H -0.03 0.43 0.03 -0.55 8.60 8.48 2jogA2 GLU 242 HA -0.01 0.09 0.78 -0.75 4.29 4.39 2jogA2 GLU 242 HB2 -0.01 0.07 0.00 -0.04 2.09 2.11 2jogA2 GLU 242 HB3 -0.00 -0.22 0.10 -0.04 1.99 1.82 2jogA2 GLU 242 HG2 -0.03 -0.09 0.00 -0.04 2.34 2.18 2jogA2 GLU 242 HG3 -0.03 0.05 -0.21 -0.04 2.34 2.11 2jogA2 LYS 243 H 0.00 -0.04 0.21 -0.55 8.42 8.04 2jogA2 LYS 243 HA 0.00 0.29 0.90 -0.75 4.32 4.76 2jogA2 LYS 243 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 2jogA2 LYS 243 HB3 0.00 0.04 -0.00 -0.04 1.79 1.79 2jogA2 LYS 243 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.45 2jogA2 LYS 243 HG3 -0.00 0.02 -0.20 -0.04 1.46 1.24 2jogA2 LYS 243 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2jogA2 LYS 243 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2jogA2 LYS 243 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2jogA2 LYS 243 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2jogA2 THR 244 H 0.01 -0.13 0.17 -0.55 8.28 7.78 2jogA2 THR 244 HA 0.01 0.22 0.58 -0.75 4.39 4.45 2jogA2 THR 244 HB 0.03 0.05 -0.02 -0.04 4.32 4.34 2jogA2 THR 244 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2jogA2 GLN 245 H 0.02 -0.06 0.04 -0.55 8.47 7.92 2jogA2 GLN 245 HA 0.04 -0.00 0.20 -0.75 4.36 3.84 2jogA2 GLN 245 HB2 0.02 0.07 -0.53 -0.04 2.15 1.67 2jogA2 GLN 245 HB3 0.03 0.10 0.35 -0.04 2.02 2.46 2jogA2 GLN 245 HG2 0.07 -0.08 0.06 -0.04 2.40 2.41 2jogA2 GLN 245 HG3 0.04 0.01 -0.04 -0.04 2.39 2.35 2jogA2 GLN 245 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 2jogA2 GLN 245 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.67 2jogA2 GLU 246 H 0.04 -0.10 -0.04 -0.55 8.60 7.96 2jogA2 GLU 246 HA 0.06 0.13 0.46 -0.75 4.29 4.19 2jogA2 GLU 246 HB2 0.06 -0.05 0.01 -0.04 2.09 2.06 2jogA2 GLU 246 HB3 0.08 -0.01 -0.13 -0.04 1.99 1.89 2jogA2 GLU 246 HG2 0.11 0.12 -0.06 -0.04 2.34 2.48 2jogA2 GLU 246 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 2jogA2 HIS 247 H 0.14 0.17 0.15 -0.55 8.41 8.32 2jogA2 HIS 247 HA -0.16 -0.03 0.46 -0.75 4.63 4.15 2jogA2 HIS 247 HB2 0.07 -0.00 0.20 -0.04 3.26 3.49 2jogA2 HIS 247 HB3 -0.16 0.04 0.01 -0.04 3.20 3.04 2jogA2 HIS 247 HD2 0.09 0.03 -0.00 -0.04 6.97 7.05 2jogA2 HIS 247 HE1 -0.03 0.02 -0.13 -0.04 7.75 7.57 2jogA2 PHE 248 H 0.27 0.11 0.11 -0.55 8.34 8.27 2jogA2 PHE 248 HA 0.14 0.49 1.05 -0.75 4.62 5.54 2jogA2 PHE 248 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.11 2jogA2 PHE 248 HB3 -0.04 0.00 -0.01 -0.04 3.06 2.97 2jogA2 PHE 248 HD2 0.08 -0.01 -0.13 -0.04 7.28 7.19 2jogA2 PHE 248 HE2 0.04 0.03 -0.23 -0.04 7.38 7.18 2jogA2 PHE 248 HZ -0.03 0.10 -0.21 -0.04 7.32 7.14 2jogA2 THR 249 H 0.33 0.38 0.30 -0.55 8.28 8.74 2jogA2 THR 249 HA 0.22 0.14 0.70 -0.75 4.39 4.69 2jogA2 THR 249 HB 0.25 0.09 -0.10 -0.04 4.32 4.52 2jogA2 THR 249 HG23 0.15 0.00 0.05 -0.04 1.22 1.38 2jogA2 HIS 250 H 0.30 0.13 0.13 -0.55 8.41 8.43 2jogA2 HIS 250 HA 0.04 0.16 0.52 -0.75 4.63 4.61 2jogA2 HIS 250 HB2 0.09 -0.04 0.12 -0.04 3.26 3.39 2jogA2 HIS 250 HB3 0.01 0.06 -0.14 -0.04 3.20 3.08 2jogA2 HIS 250 HD2 0.12 -0.02 0.01 -0.04 6.97 7.03 2jogA2 HIS 250 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 2jogA2 ASN 251 H -0.13 0.57 -0.00 -0.55 8.53 8.42 2jogA2 ASN 251 HA 0.19 0.04 0.45 -0.75 4.76 4.68 2jogA2 ASN 251 HB2 -0.46 -0.03 -0.45 -0.04 2.88 1.90 2jogA2 ASN 251 HB3 -0.22 0.28 -0.12 -0.04 2.79 2.70 2jogA2 ASN 251 HD21 -0.85 0.27 0.04 -0.04 7.03 6.45 2jogA2 ASN 251 HD22 -0.85 -0.01 -0.00 -0.04 7.74 6.83 2jogA2 THR 252 H 0.28 0.36 0.09 -0.55 8.28 8.45 2jogA2 THR 252 HA 0.06 0.14 0.39 -0.75 4.39 4.22 2jogA2 THR 252 HB 0.06 0.05 -0.00 -0.04 4.32 4.39 2jogA2 THR 252 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 2jogA2 VAL 253 H 0.34 0.02 -0.13 -0.55 8.24 7.92 2jogA2 VAL 253 HA 0.12 0.13 0.45 -0.75 4.13 4.07 2jogA2 VAL 253 HB 0.43 -0.03 0.08 -0.04 2.12 2.56 2jogA2 VAL 253 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 2jogA2 VAL 253 HG23 0.08 -0.01 0.03 -0.04 0.95 1.01 2jogA2 ARG 254 H 0.19 0.05 -0.13 -0.55 8.46 8.01 2jogA2 ARG 254 HA 0.18 0.10 0.42 -0.75 4.34 4.29 2jogA2 ARG 254 HB2 0.04 0.12 0.07 -0.04 1.90 2.10 2jogA2 ARG 254 HB3 0.36 0.03 0.10 -0.04 1.80 2.25 2jogA2 ARG 254 HG2 0.21 -0.19 0.01 -0.04 1.67 1.66 2jogA2 ARG 254 HG3 0.07 0.18 0.03 -0.04 1.67 1.90 2jogA2 ARG 254 HD2 0.32 0.01 0.05 -0.04 3.22 3.56 2jogA2 ARG 254 HD3 0.16 -0.07 -0.02 -0.04 3.22 3.26 2jogA2 GLY 255 H 0.05 -0.02 -0.90 -0.55 8.43 7.01 2jogA2 GLY 255 HA2 -0.03 0.12 0.30 -0.51 4.01 3.89 2jogA2 GLY 255 HA3 -0.03 0.07 0.44 -0.51 4.01 3.97 2jogA2 CYS 256 H -0.10 0.16 -0.29 -0.55 8.50 7.72 2jogA2 CYS 256 HA -0.21 0.00 0.39 -0.75 4.58 4.01 2jogA2 CYS 256 HB2 -0.42 -0.01 0.17 -0.04 2.97 2.67 2jogA2 CYS 256 HB3 -0.40 0.21 -0.21 -0.04 2.97 2.53 2jogA2 SER 257 H -0.28 0.11 0.15 -0.55 8.46 7.90 2jogA2 SER 257 HA -0.18 -0.05 0.31 -0.75 4.49 3.82 2jogA2 SER 257 HB2 0.08 0.00 -0.35 -0.04 3.95 3.65 2jogA2 SER 257 HB3 -0.05 0.33 0.30 -0.04 3.93 4.47 2jogA2 TYR 258 H 0.04 0.23 0.17 -0.55 8.29 8.19 2jogA2 TYR 258 HA -0.07 0.03 0.91 -0.75 4.56 4.67 2jogA2 TYR 258 HB2 0.08 -0.02 -0.04 -0.04 3.06 3.05 2jogA2 TYR 258 HB3 0.09 -0.02 0.14 -0.04 2.98 3.16 2jogA2 TYR 258 HD2 -0.14 -0.02 -0.27 -0.04 7.15 6.68 2jogA2 TYR 258 HE2 -0.36 -0.03 -0.09 -0.04 6.85 6.33 2jogA2 PHE 259 H 0.34 0.47 0.31 -0.55 8.34 8.90 2jogA2 PHE 259 HA -0.08 0.56 1.03 -0.75 4.62 5.37 2jogA2 PHE 259 HB2 0.07 -0.08 -0.12 -0.04 3.15 2.98 2jogA2 PHE 259 HB3 -0.02 -0.09 -0.22 -0.04 3.06 2.69 2jogA2 PHE 259 HD2 -0.09 0.17 -0.48 -0.04 7.28 6.84 2jogA2 PHE 259 HE2 -0.01 -0.16 -0.06 -0.04 7.38 7.11 2jogA2 PHE 259 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 2jogA2 TYR 260 H -0.46 0.56 0.22 -0.55 8.29 8.06 2jogA2 TYR 260 HA -0.15 0.30 1.01 -0.75 4.56 4.97 2jogA2 TYR 260 HB2 -0.06 0.01 -0.03 -0.04 3.06 2.93 2jogA2 TYR 260 HB3 0.01 -0.00 -0.10 -0.04 2.98 2.85 2jogA2 TYR 260 HD2 0.14 -0.00 -0.18 -0.04 7.15 7.07 2jogA2 TYR 260 HE2 -0.26 0.04 -0.29 -0.04 6.85 6.30 2jogA2 SER 261 H -0.08 0.39 0.31 -0.55 8.46 8.53 2jogA2 SER 261 HA 0.12 0.10 0.79 -0.75 4.49 4.74 2jogA2 SER 261 HB2 -0.07 -0.13 0.16 -0.04 3.95 3.87 2jogA2 SER 261 HB3 -0.00 0.15 0.08 -0.04 3.93 4.12 2jogA2 TYR 262 H -0.38 0.16 0.15 -0.55 8.29 7.67 2jogA2 TYR 262 HA -0.90 0.11 0.44 -0.75 4.56 3.46 2jogA2 TYR 262 HB2 -0.89 0.14 0.13 -0.04 3.06 2.40 2jogA2 TYR 262 HB3 -0.39 -0.01 0.13 -0.04 2.98 2.68 2jogA2 TYR 262 HD2 -0.11 -0.00 -0.02 -0.04 7.15 6.97 2jogA2 TYR 262 HE2 0.00 0.07 -0.15 -0.04 6.85 6.73 2jogA2 PRO 263 HA -0.40 0.13 0.39 -0.51 4.44 4.05 2jogA2 PRO 263 HB2 0.00 0.08 -0.10 -0.04 2.28 2.22 2jogA2 PRO 263 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 2jogA2 PRO 263 HG2 -0.07 0.04 -0.14 -0.04 2.03 1.82 2jogA2 PRO 263 HG3 0.03 0.08 -0.06 -0.04 2.03 2.04 2jogA2 PRO 263 HD2 -0.13 -0.16 0.01 -0.04 3.68 3.36 2jogA2 PRO 263 HD3 0.04 0.19 0.11 -0.04 3.65 3.95 2jogA2 ALA 264 H -0.34 0.10 -0.43 -0.55 8.40 7.18 2jogA2 ALA 264 HA -0.95 0.09 0.43 -0.75 4.34 3.15 2jogA2 ALA 264 HB3 -0.63 0.01 0.13 -0.04 1.41 0.88 2jogA2 VAL 265 H -0.13 0.50 -0.12 -0.55 8.24 7.95 2jogA2 VAL 265 HA -0.05 0.04 0.42 -0.75 4.13 3.79 2jogA2 VAL 265 HB 0.14 0.09 0.08 -0.04 2.12 2.39 2jogA2 VAL 265 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 2jogA2 VAL 265 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.79 2jogA2 CYS 266 H -0.23 0.45 -0.18 -0.55 8.50 7.98 2jogA2 CYS 266 HA -0.08 0.06 0.38 -0.75 4.58 4.19 2jogA2 CYS 266 HB2 -0.52 0.16 0.19 -0.04 2.97 2.77 2jogA2 CYS 266 HB3 -0.23 -0.02 -0.03 -0.04 2.97 2.65 2jogA2 GLU 267 H -0.14 0.26 -0.62 -0.55 8.60 7.56 2jogA2 GLU 267 HA -0.01 0.05 0.50 -0.75 4.29 4.08 2jogA2 GLU 267 HB2 -0.12 0.26 0.20 -0.04 2.09 2.39 2jogA2 GLU 267 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2jogA2 GLU 267 HG2 0.04 -0.02 0.05 -0.04 2.34 2.38 2jogA2 GLU 267 HG3 0.16 -0.03 0.02 -0.04 2.34 2.45 2jogA2 PHE 268 H 0.12 0.37 -0.09 -0.55 8.34 8.19 2jogA2 PHE 268 HA 0.01 0.06 0.43 -0.75 4.62 4.36 2jogA2 PHE 268 HB2 0.02 0.01 0.11 -0.04 3.15 3.24 2jogA2 PHE 268 HB3 -0.03 0.06 0.14 -0.04 3.06 3.19 2jogA2 PHE 268 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.13 2jogA2 PHE 268 HE2 -0.01 -0.06 -0.27 -0.04 7.38 6.99 2jogA2 PHE 268 HZ -0.00 -0.07 -0.32 -0.04 7.32 6.89 2jogA2 LEU 269 H 0.13 0.59 -0.15 -0.55 8.37 8.40 2jogA2 LEU 269 HA 0.01 0.03 0.30 -0.75 4.35 3.93 2jogA2 LEU 269 HB2 0.02 0.01 0.11 -0.04 1.64 1.73 2jogA2 LEU 269 HB3 0.00 0.17 -0.07 -0.04 1.64 1.71 2jogA2 LEU 269 HG 0.11 0.15 -0.01 -0.04 1.64 1.85 2jogA2 LEU 269 HD13 0.06 0.05 -0.11 -0.04 0.93 0.89 2jogA2 LEU 269 HD23 0.11 -0.02 -0.21 -0.04 0.89 0.73 2jogA2 GLN 270 H -0.01 0.44 -0.14 -0.55 8.47 8.20 2jogA2 GLN 270 HA -0.05 0.03 0.40 -0.75 4.36 3.98 2jogA2 GLN 270 HB2 -0.01 0.10 0.18 -0.04 2.15 2.38 2jogA2 GLN 270 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.95 2jogA2 GLN 270 HG2 -0.02 -0.06 0.09 -0.04 2.40 2.36 2jogA2 GLN 270 HG3 -0.03 0.16 0.20 -0.04 2.39 2.68 2jogA2 GLN 270 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 2jogA2 GLN 270 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.63 2jogA2 HIS 271 H 0.01 0.43 -0.34 -0.55 8.41 7.96 2jogA2 HIS 271 HA -0.09 -0.00 0.46 -0.75 4.63 4.24 2jogA2 HIS 271 HB2 -0.08 0.04 0.16 -0.04 3.26 3.34 2jogA2 HIS 271 HB3 -0.25 0.13 0.15 -0.04 3.20 3.19 2jogA2 HIS 271 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.89 2jogA2 HIS 271 HE1 -0.06 -0.09 -0.00 -0.04 7.75 7.55 2jogA2 ASN 272 H -0.20 0.49 -0.20 -0.55 8.53 8.07 2jogA2 ASN 272 HA -0.15 0.06 0.75 -0.75 4.76 4.66 2jogA2 ASN 272 HB2 -0.40 0.07 0.02 -0.04 2.88 2.53 2jogA2 ASN 272 HB3 -0.19 -0.08 0.06 -0.04 2.79 2.54 2jogA2 ASN 272 HD21 -1.72 0.48 0.02 -0.04 7.03 5.78 2jogA2 ASN 272 HD22 -1.56 0.07 -0.15 -0.04 7.74 6.06 2jogA2 ASN 273 H -0.12 0.19 -0.54 -0.55 8.53 7.51 2jogA2 ASN 273 HA -0.09 -0.03 0.31 -0.75 4.76 4.20 2jogA2 ASN 273 HB2 -0.10 -0.01 -0.09 -0.04 2.88 2.64 2jogA2 ASN 273 HB3 -0.10 0.09 0.05 -0.04 2.79 2.79 2jogA2 ASN 273 HD21 -0.08 -0.07 0.02 -0.04 7.03 6.86 2jogA2 ASN 273 HD22 -0.08 0.01 0.06 -0.04 7.74 7.68 2jogA2 LEU 274 H -0.08 0.36 -0.14 -0.55 8.37 7.96 2jogA2 LEU 274 HA -0.12 0.25 0.82 -0.75 4.35 4.54 2jogA2 LEU 274 HB2 -0.01 -0.13 -0.03 -0.04 1.64 1.42 2jogA2 LEU 274 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2jogA2 LEU 274 HG -0.05 0.20 -0.28 -0.04 1.64 1.46 2jogA2 LEU 274 HD13 0.10 -0.05 -0.17 -0.04 0.93 0.77 2jogA2 LEU 274 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.54 2jogA2 LEU 275 H -0.28 0.78 0.29 -0.55 8.37 8.61 2jogA2 LEU 275 HA -0.18 0.07 0.57 -0.75 4.35 4.05 2jogA2 LEU 275 HB2 -0.62 0.02 0.04 -0.04 1.64 1.04 2jogA2 LEU 275 HB3 -1.02 -0.06 -0.05 -0.04 1.64 0.47 2jogA2 LEU 275 HG -0.32 -0.02 -0.02 -0.04 1.64 1.24 2jogA2 LEU 275 HD13 -0.40 -0.01 -0.07 -0.04 0.93 0.42 2jogA2 LEU 275 HD23 0.03 -0.00 -0.26 -0.04 0.89 0.62 2jogA2 SER 276 H -0.16 0.24 0.16 -0.55 8.46 8.15 2jogA2 SER 276 HA 0.13 0.24 0.54 -0.75 4.49 4.64 2jogA2 SER 276 HB2 0.32 0.19 -0.21 -0.04 3.95 4.21 2jogA2 SER 276 HB3 0.56 -0.14 -0.18 -0.04 3.93 4.13 2jogA2 ILE 277 H 0.14 0.42 0.06 -0.55 8.25 8.32 2jogA2 ILE 277 HA 0.11 0.12 1.08 -0.75 4.18 4.74 2jogA2 ILE 277 HB -0.01 -0.05 0.24 -0.04 1.89 2.04 2jogA2 ILE 277 HG12 0.06 0.06 -0.15 -0.04 1.49 1.42 2jogA2 ILE 277 HG13 -0.03 -0.08 -0.06 -0.04 1.21 1.00 2jogA2 ILE 277 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.67 2jogA2 ILE 277 HD13 0.08 0.01 -0.13 -0.04 0.88 0.80 2jogA2 LEU 278 H 0.13 0.31 0.12 -0.55 8.37 8.39 2jogA2 LEU 278 HA 0.11 0.18 0.91 -0.75 4.35 4.80 2jogA2 LEU 278 HB2 0.09 -0.02 0.05 -0.04 1.64 1.72 2jogA2 LEU 278 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 2jogA2 LEU 278 HG 0.23 -0.04 -0.18 -0.04 1.64 1.62 2jogA2 LEU 278 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.88 2jogA2 LEU 278 HD23 0.20 0.00 -0.31 -0.04 0.89 0.74 2jogA2 ARG 279 H 0.07 0.66 0.43 -0.55 8.46 9.07 2jogA2 ARG 279 HA 0.03 0.18 0.68 -0.75 4.34 4.48 2jogA2 ARG 279 HB2 -0.01 0.06 -0.13 -0.04 1.90 1.78 2jogA2 ARG 279 HB3 0.01 -0.07 -0.19 -0.04 1.80 1.51 2jogA2 ARG 279 HG2 -0.02 -0.12 -0.45 -0.04 1.67 1.04 2jogA2 ARG 279 HG3 0.03 0.07 -0.11 -0.04 1.67 1.61 2jogA2 ARG 279 HD2 0.02 0.22 -0.37 -0.04 3.22 3.05 2jogA2 ARG 279 HD3 -0.02 -0.13 -0.21 -0.04 3.22 2.82 2jogA2 ALA 280 H -0.06 0.34 0.23 -0.55 8.40 8.37 2jogA2 ALA 280 HA 0.05 0.05 0.99 -0.75 4.34 4.68 2jogA2 ALA 280 HB3 0.03 0.00 0.28 -0.04 1.41 1.68 2jogA2 HIS 281 H -0.04 0.03 0.21 -0.55 8.41 8.06 2jogA2 HIS 281 HA -0.21 -0.12 0.40 -0.75 4.63 3.95 2jogA2 HIS 281 HB2 -0.80 0.08 -0.12 -0.04 3.26 2.38 2jogA2 HIS 281 HB3 -0.18 0.36 0.38 -0.04 3.20 3.71 2jogA2 HIS 281 HD2 -0.01 0.28 -0.04 -0.04 6.97 7.15 2jogA2 HIS 281 HE1 -0.23 -0.11 0.06 -0.04 7.75 7.43 2jogA2 GLU 282 H 0.00 0.03 -0.92 -0.55 8.60 7.17 2jogA2 GLU 282 HA -0.22 0.13 0.92 -0.75 4.29 4.37 2jogA2 GLU 282 HB2 -0.01 -0.00 -0.02 -0.04 2.09 2.02 2jogA2 GLU 282 HB3 -0.08 0.01 -0.08 -0.04 1.99 1.79 2jogA2 GLU 282 HG2 -0.10 0.05 -0.09 -0.04 2.34 2.16 2jogA2 GLU 282 HG3 0.00 0.20 -0.13 -0.04 2.34 2.37 2jogA2 ALA 283 H -0.50 0.15 0.03 -0.55 8.40 7.53 2jogA2 ALA 283 HA -2.54 0.01 0.35 -0.75 4.34 1.41 2jogA2 ALA 283 HB3 -0.91 0.01 0.02 -0.04 1.41 0.48 2jogA2 GLN 284 H -0.51 0.21 0.14 -0.55 8.47 7.77 2jogA2 GLN 284 HA -0.13 0.20 0.86 -0.75 4.36 4.53 2jogA2 GLN 284 HB2 0.05 -0.07 -0.09 -0.04 2.15 2.00 2jogA2 GLN 284 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.97 2jogA2 GLN 284 HG2 -0.10 0.22 -0.50 -0.04 2.40 1.98 2jogA2 GLN 284 HG3 -0.04 -0.03 -0.47 -0.04 2.39 1.82 2jogA2 GLN 284 HE21 -0.12 0.17 -0.50 -0.04 6.97 6.48 2jogA2 GLN 284 HE22 -0.10 -0.07 -0.18 -0.04 7.69 7.30 2jogA2 ASP 285 H -0.02 0.24 0.15 -0.55 8.40 8.22 2jogA2 ASP 285 HA 0.07 0.03 0.51 -0.75 4.63 4.49 2jogA2 ASP 285 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 2jogA2 ASP 285 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 2jogA2 ALA 286 H 0.05 0.05 -0.21 -0.55 8.40 7.75 2jogA2 ALA 286 HA 0.10 0.22 0.83 -0.75 4.34 4.74 2jogA2 ALA 286 HB3 0.19 0.04 0.07 -0.04 1.41 1.68 2jogA2 GLY 287 H 0.13 0.18 -0.45 -0.55 8.43 7.75 2jogA2 GLY 287 HA2 0.19 -0.10 0.41 -0.51 4.01 4.01 2jogA2 GLY 287 HA3 0.14 0.07 0.23 -0.51 4.01 3.94 2jogA2 TYR 288 H 0.27 -0.00 -0.50 -0.55 8.29 7.51 2jogA2 TYR 288 HA 0.02 0.35 0.59 -0.75 4.56 4.77 2jogA2 TYR 288 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 2jogA2 TYR 288 HB3 0.00 0.09 -0.45 -0.04 2.98 2.58 2jogA2 TYR 288 HD2 -0.02 -0.02 -0.23 -0.04 7.15 6.84 2jogA2 TYR 288 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 2jogA2 ARG 289 H -0.10 0.49 0.23 -0.55 8.46 8.53 2jogA2 ARG 289 HA -0.59 0.05 0.61 -0.75 4.34 3.65 2jogA2 ARG 289 HB2 -0.22 -0.02 -0.35 -0.04 1.90 1.27 2jogA2 ARG 289 HB3 -0.43 -0.01 -0.07 -0.04 1.80 1.25 2jogA2 ARG 289 HG2 -0.27 -0.02 -0.04 -0.04 1.67 1.30 2jogA2 ARG 289 HG3 -0.37 0.04 0.02 -0.04 1.67 1.31 2jogA2 ARG 289 HD2 -0.34 0.01 0.21 -0.04 3.22 3.06 2jogA2 ARG 289 HD3 -0.21 0.04 0.10 -0.04 3.22 3.11 2jogA2 MET 290 H -0.39 0.15 0.13 -0.55 8.47 7.81 2jogA2 MET 290 HA -0.06 0.19 0.97 -0.75 4.52 4.87 2jogA2 MET 290 HB2 -0.15 -0.05 0.14 -0.04 2.15 2.04 2jogA2 MET 290 HB3 -0.03 0.10 -0.02 -0.04 2.03 2.04 2jogA2 MET 290 HG2 0.03 0.05 0.03 -0.04 2.63 2.70 2jogA2 MET 290 HG3 -0.02 -0.05 -0.07 -0.04 2.56 2.39 2jogA2 MET 290 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 2jogA2 TYR 291 H 0.19 0.55 0.31 -0.55 8.29 8.80 2jogA2 TYR 291 HA 0.10 0.12 0.75 -0.75 4.56 4.78 2jogA2 TYR 291 HB2 0.11 0.01 0.14 -0.04 3.06 3.28 2jogA2 TYR 291 HB3 0.37 -0.05 0.15 -0.04 2.98 3.41 2jogA2 TYR 291 HD2 -0.03 0.07 -0.26 -0.04 7.15 6.89 2jogA2 TYR 291 HE2 -0.11 0.00 -0.14 -0.04 6.85 6.56 2jogA2 ARG 292 H 0.45 0.13 0.19 -0.55 8.46 8.68 2jogA2 ARG 292 HA 0.05 0.00 0.39 -0.75 4.34 4.03 2jogA2 ARG 292 HB2 0.04 -0.01 0.25 -0.04 1.90 2.13 2jogA2 ARG 292 HB3 -0.36 0.10 0.01 -0.04 1.80 1.51 2jogA2 ARG 292 HG2 -0.60 -0.01 0.13 -0.04 1.67 1.14 2jogA2 ARG 292 HG3 -0.24 0.02 0.12 -0.04 1.67 1.52 2jogA2 ARG 292 HD2 0.03 -0.05 0.11 -0.04 3.22 3.27 2jogA2 ARG 292 HD3 -0.01 0.27 0.29 -0.04 3.22 3.73 2jogA2 LYS 293 H 0.07 0.06 0.17 -0.55 8.42 8.16 2jogA2 LYS 293 HA 0.20 -0.06 0.87 -0.75 4.32 4.58 2jogA2 LYS 293 HB2 0.14 0.21 -0.14 -0.04 1.87 2.05 2jogA2 LYS 293 HB3 0.10 -0.06 -0.29 -0.04 1.79 1.51 2jogA2 LYS 293 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2jogA2 LYS 293 HG3 0.07 -0.07 -0.08 -0.04 1.46 1.34 2jogA2 LYS 293 HD2 0.10 0.11 -0.10 -0.04 1.69 1.75 2jogA2 LYS 293 HD3 0.05 -0.04 -0.10 -0.04 1.68 1.55 2jogA2 LYS 293 HE2 0.07 0.14 -0.22 -0.04 2.99 2.93 2jogA2 LYS 293 HE3 0.05 -0.03 -0.11 -0.04 2.99 2.86 2jogA2 SER 294 H 0.19 0.64 0.31 -0.55 8.46 9.05 2jogA2 SER 294 HA 0.19 -0.01 0.52 -0.75 4.49 4.43 2jogA2 SER 294 HB2 0.10 0.10 0.17 -0.04 3.95 4.28 2jogA2 SER 294 HB3 0.12 0.09 0.25 -0.04 3.93 4.35 2jogA2 GLN 295 H 0.13 0.10 0.19 -0.55 8.47 8.35 2jogA2 GLN 295 HA 0.08 0.13 0.36 -0.75 4.36 4.18 2jogA2 GLN 295 HB2 0.07 -0.04 0.09 -0.04 2.15 2.22 2jogA2 GLN 295 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2jogA2 GLN 295 HG2 0.10 0.01 0.04 -0.04 2.40 2.51 2jogA2 GLN 295 HG3 0.21 0.03 0.08 -0.04 2.39 2.66 2jogA2 GLN 295 HE21 0.08 -0.04 0.08 -0.04 6.97 7.05 2jogA2 GLN 295 HE22 0.04 -0.00 0.02 -0.04 7.69 7.70 2jogA2 THR 296 H 0.06 -0.07 -0.32 -0.55 8.28 7.40 2jogA2 THR 296 HA 0.03 0.14 0.65 -0.75 4.39 4.46 2jogA2 THR 296 HB 0.02 -0.06 0.12 -0.04 4.32 4.35 2jogA2 THR 296 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 2jogA2 THR 297 H 0.06 -0.01 0.02 -0.55 8.28 7.80 2jogA2 THR 297 HA 0.07 0.17 0.77 -0.75 4.39 4.64 2jogA2 THR 297 HB 0.07 0.00 0.06 -0.04 4.32 4.41 2jogA2 THR 297 HG23 -0.06 -0.02 0.00 -0.04 1.22 1.11 2jogA2 GLY 298 H 0.20 0.14 0.09 -0.55 8.43 8.31 2jogA2 GLY 298 HA2 0.17 0.52 2.32 -0.51 4.01 6.51 2jogA2 GLY 298 HA3 0.15 -0.01 0.37 -0.51 4.01 4.01 2jogA2 PHE 299 H 0.33 0.28 -0.94 -0.55 8.34 7.46 2jogA2 PHE 299 HA 0.10 0.22 0.89 -0.75 4.62 5.08 2jogA2 PHE 299 HB2 0.09 -0.07 -0.06 -0.04 3.15 3.07 2jogA2 PHE 299 HB3 0.14 0.15 -0.10 -0.04 3.06 3.20 2jogA2 PHE 299 HD2 0.18 -0.10 -0.33 -0.04 7.28 6.99 2jogA2 PHE 299 HE2 0.21 -0.03 -0.09 -0.04 7.38 7.43 2jogA2 PHE 299 HZ 0.13 0.03 -0.04 -0.04 7.32 7.40 2jogA2 PRO 300 HA 0.18 0.09 0.40 -0.51 4.44 4.60 2jogA2 PRO 300 HB2 0.18 0.09 -0.03 -0.04 2.28 2.48 2jogA2 PRO 300 HB3 0.10 0.06 0.08 -0.04 2.02 2.22 2jogA2 PRO 300 HG2 0.19 -0.00 0.00 -0.04 2.03 2.18 2jogA2 PRO 300 HG3 0.06 0.02 0.04 -0.04 2.03 2.10 2jogA2 PRO 300 HD2 0.09 0.07 0.16 -0.04 3.68 3.97 2jogA2 PRO 300 HD3 -0.06 0.17 0.17 -0.04 3.65 3.89 2jogA2 SER 301 H 0.26 0.61 0.31 -0.55 8.46 9.10 2jogA2 SER 301 HA 0.17 0.15 0.48 -0.75 4.49 4.54 2jogA2 SER 301 HB2 0.17 -0.10 0.00 -0.04 3.95 3.98 2jogA2 SER 301 HB3 0.24 -0.02 0.06 -0.04 3.93 4.17 2jogA2 LEU 302 H 0.27 0.17 -0.11 -0.55 8.37 8.16 2jogA2 LEU 302 HA 0.09 0.20 0.86 -0.75 4.35 4.75 2jogA2 LEU 302 HB2 -0.12 -0.00 -0.16 -0.04 1.64 1.32 2jogA2 LEU 302 HB3 -0.28 -0.11 -0.01 -0.04 1.64 1.21 2jogA2 LEU 302 HG -0.13 0.05 -0.18 -0.04 1.64 1.35 2jogA2 LEU 302 HD13 -0.14 0.08 0.04 -0.04 0.93 0.86 2jogA2 LEU 302 HD23 -1.14 -0.01 -0.08 -0.04 0.89 -0.39 2jogA2 ILE 303 H 0.12 0.70 0.31 -0.55 8.25 8.83 2jogA2 ILE 303 HA 0.21 0.19 0.98 -0.75 4.18 4.81 2jogA2 ILE 303 HB 0.14 -0.03 -0.00 -0.04 1.89 1.96 2jogA2 ILE 303 HG12 0.13 0.03 -0.04 -0.04 1.49 1.57 2jogA2 ILE 303 HG13 0.19 -0.05 -0.61 -0.04 1.21 0.69 2jogA2 ILE 303 HG23 0.11 -0.01 -0.21 -0.04 0.93 0.78 2jogA2 ILE 303 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.83 2jogA2 THR 304 H 0.11 0.54 0.31 -0.55 8.28 8.69 2jogA2 THR 304 HA 0.11 0.50 1.09 -0.75 4.39 5.34 2jogA2 THR 304 HB 0.06 -0.08 0.11 -0.04 4.32 4.37 2jogA2 THR 304 HG23 0.04 -0.06 -0.22 -0.04 1.22 0.94 2jogA2 ILE 305 H 0.08 0.76 0.46 -0.55 8.25 9.00 2jogA2 ILE 305 HA 0.13 0.23 1.05 -0.75 4.18 4.84 2jogA2 ILE 305 HB 0.06 -0.03 -0.13 -0.04 1.89 1.75 2jogA2 ILE 305 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 2jogA2 ILE 305 HG13 0.01 -0.06 -0.22 -0.04 1.21 0.90 2jogA2 ILE 305 HG23 0.03 0.01 -0.26 -0.04 0.93 0.66 2jogA2 ILE 305 HD13 0.04 0.06 -0.29 -0.04 0.88 0.65 2jogA2 PHE 306 H 0.18 0.90 0.23 -0.55 8.34 9.10 2jogA2 PHE 306 HA -0.04 -0.06 1.06 -0.75 4.62 4.82 2jogA2 PHE 306 HB2 -0.03 0.11 -0.14 -0.04 3.15 3.05 2jogA2 PHE 306 HB3 -0.00 0.07 0.19 -0.04 3.06 3.27 2jogA2 PHE 306 HD2 -0.06 0.11 -0.08 -0.04 7.28 7.20 2jogA2 PHE 306 HE2 -0.17 0.09 -0.06 -0.04 7.38 7.21 2jogA2 PHE 306 HZ -0.60 -0.02 -0.06 -0.04 7.32 6.60 2jogA2 SER 307 H -0.34 0.07 0.07 -0.55 8.46 7.70 2jogA2 SER 307 HA -0.09 0.07 0.93 -0.75 4.49 4.65 2jogA2 SER 307 HB2 -0.19 0.19 -0.04 -0.04 3.95 3.87 2jogA2 SER 307 HB3 -0.16 0.03 0.16 -0.04 3.93 3.92 2jogA2 ALA 308 H -0.68 -0.04 -0.46 -0.55 8.40 6.68 2jogA2 ALA 308 HA -0.10 0.26 0.91 -0.75 4.34 4.66 2jogA2 ALA 308 HB3 -0.55 0.00 -0.13 -0.04 1.41 0.70 2jogA2 PRO 309 HA 0.18 0.15 0.14 -0.51 4.44 4.40 2jogA2 PRO 309 HB2 0.13 -0.04 -0.07 -0.04 2.28 2.26 2jogA2 PRO 309 HB3 0.12 0.01 -0.12 -0.04 2.02 1.99 2jogA2 PRO 309 HG2 0.12 -0.04 -0.00 -0.04 2.03 2.07 2jogA2 PRO 309 HG3 0.09 0.13 -0.10 -0.04 2.03 2.11 2jogA2 PRO 309 HD2 0.04 0.12 0.16 -0.04 3.68 3.96 2jogA2 PRO 309 HD3 0.02 0.17 -0.31 -0.04 3.65 3.49 2jogA2 ASN 310 H 0.18 0.64 0.17 -0.55 8.53 8.98 2jogA2 ASN 310 HA 0.19 0.46 0.44 -0.75 4.76 5.09 2jogA2 ASN 310 HB2 0.13 -0.06 -0.06 -0.04 2.88 2.85 2jogA2 ASN 310 HB3 0.18 0.06 -0.03 -0.04 2.79 2.96 2jogA2 ASN 310 HD21 0.13 0.37 -0.14 -0.04 7.03 7.35 2jogA2 ASN 310 HD22 0.10 0.10 -0.59 -0.04 7.74 7.30 2jogA2 TYR 311 H 0.35 0.03 -0.15 -0.55 8.29 7.97 2jogA2 TYR 311 HA 0.16 0.10 0.26 -0.75 4.56 4.32 2jogA2 TYR 311 HB2 0.24 0.14 0.04 -0.04 3.06 3.43 2jogA2 TYR 311 HB3 -0.02 -0.09 0.02 -0.04 2.98 2.84 2jogA2 TYR 311 HD2 -0.08 0.03 -0.02 -0.04 7.15 7.03 2jogA2 TYR 311 HE2 -0.23 0.01 -0.03 -0.04 6.85 6.56 2jogA2 LEU 312 H -0.22 0.17 0.16 -0.55 8.37 7.94 2jogA2 LEU 312 HA -0.24 0.04 0.35 -0.75 4.35 3.75 2jogA2 LEU 312 HB2 -0.14 0.07 -0.08 -0.04 1.64 1.45 2jogA2 LEU 312 HB3 -0.13 0.04 0.22 -0.04 1.64 1.72 2jogA2 LEU 312 HG -1.70 -0.07 -0.11 -0.04 1.64 -0.28 2jogA2 LEU 312 HD13 -0.27 0.01 -0.04 -0.04 0.93 0.59 2jogA2 LEU 312 HD23 -0.33 0.01 0.05 -0.04 0.89 0.58 2jogA2 ASP 313 H 0.08 0.37 -0.55 -0.55 8.40 7.75 2jogA2 ASP 313 HA 0.14 0.14 0.26 -0.75 4.63 4.42 2jogA2 ASP 313 HB2 0.06 0.15 -0.13 -0.04 2.71 2.74 2jogA2 ASP 313 HB3 0.15 -0.02 0.15 -0.04 2.70 2.93 2jogA2 VAL 314 H 0.11 0.13 -1.05 -0.55 8.24 6.88 2jogA2 VAL 314 HA 0.06 0.17 0.83 -0.75 4.13 4.43 2jogA2 VAL 314 HB 0.21 -0.09 0.09 -0.04 2.12 2.29 2jogA2 VAL 314 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 2jogA2 VAL 314 HG23 0.05 0.08 -0.03 -0.04 0.95 1.01 2jogA2 TYR 315 H 0.47 0.20 0.06 -0.55 8.29 8.47 2jogA2 TYR 315 HA 0.05 0.02 0.39 -0.75 4.56 4.26 2jogA2 TYR 315 HB2 0.15 0.05 0.10 -0.04 3.06 3.32 2jogA2 TYR 315 HB3 0.10 -0.07 0.01 -0.04 2.98 2.97 2jogA2 TYR 315 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 2jogA2 TYR 315 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2jogA2 ASN 316 H 0.07 0.12 0.13 -0.55 8.53 8.30 2jogA2 ASN 316 HA 0.10 0.22 0.71 -0.75 4.76 5.03 2jogA2 ASN 316 HB2 0.03 0.07 0.11 -0.04 2.88 3.04 2jogA2 ASN 316 HB3 0.04 -0.04 0.17 -0.04 2.79 2.91 2jogA2 ASN 316 HD21 0.01 -0.03 0.07 -0.04 7.03 7.04 2jogA2 ASN 316 HD22 0.01 -0.00 0.05 -0.04 7.74 7.76 2jogA2 ASN 317 H 0.21 0.05 -0.62 -0.55 8.53 7.63 2jogA2 ASN 317 HA 0.11 0.17 0.64 -0.75 4.76 4.93 2jogA2 ASN 317 HB2 0.12 0.24 0.11 -0.04 2.88 3.31 2jogA2 ASN 317 HB3 0.17 -0.12 -0.02 -0.04 2.79 2.79 2jogA2 ASN 317 HD21 0.26 0.37 -0.13 -0.04 7.03 7.49 2jogA2 ASN 317 HD22 0.44 0.32 -0.07 -0.04 7.74 8.39 2jogA2 LYS 318 H 0.10 0.48 0.23 -0.55 8.42 8.69 2jogA2 LYS 318 HA 0.11 0.05 0.84 -0.75 4.32 4.57 2jogA2 LYS 318 HB2 0.06 0.25 0.11 -0.04 1.87 2.25 2jogA2 LYS 318 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 2jogA2 LYS 318 HG2 0.09 -0.02 -0.03 -0.04 1.46 1.47 2jogA2 LYS 318 HG3 0.07 0.17 -0.46 -0.04 1.46 1.21 2jogA2 LYS 318 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2jogA2 LYS 318 HD3 0.05 0.01 0.12 -0.04 1.68 1.82 2jogA2 LYS 318 HE2 0.08 -0.14 0.11 -0.04 2.99 3.00 2jogA2 LYS 318 HE3 0.03 0.18 -0.03 -0.04 2.99 3.13 2jogA2 ALA 319 H 0.11 0.61 0.28 -0.55 8.40 8.85 2jogA2 ALA 319 HA 0.12 0.30 0.97 -0.75 4.34 4.97 2jogA2 ALA 319 HB3 0.04 -0.03 -0.11 -0.04 1.41 1.27 2jogA2 ALA 320 H 0.02 0.43 0.39 -0.55 8.40 8.70 2jogA2 ALA 320 HA 0.01 0.23 0.72 -0.75 4.34 4.55 2jogA2 ALA 320 HB3 -0.04 0.01 -0.17 -0.04 1.41 1.18 2jogA2 VAL 321 H -0.06 0.52 0.30 -0.55 8.24 8.45 2jogA2 VAL 321 HA -0.07 0.12 0.95 -0.75 4.13 4.39 2jogA2 VAL 321 HB -0.08 0.12 -0.11 -0.04 2.12 2.01 2jogA2 VAL 321 HG13 -0.13 -0.04 -0.15 -0.04 0.97 0.61 2jogA2 VAL 321 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.83 2jogA2 LEU 322 H -0.06 0.53 0.25 -0.55 8.37 8.54 2jogA2 LEU 322 HA -0.11 0.11 0.69 -0.75 4.35 4.29 2jogA2 LEU 322 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 2jogA2 LEU 322 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 2jogA2 LEU 322 HG -0.03 -0.02 -0.12 -0.04 1.64 1.42 2jogA2 LEU 322 HD13 -0.17 0.01 -0.19 -0.04 0.93 0.54 2jogA2 LEU 322 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 2jogA2 LYS 323 H -0.16 0.54 0.27 -0.55 8.42 8.53 2jogA2 LYS 323 HA -0.10 0.19 1.02 -0.75 4.32 4.68 2jogA2 LYS 323 HB2 -0.11 0.03 -0.06 -0.04 1.87 1.70 2jogA2 LYS 323 HB3 -0.10 -0.02 0.24 -0.04 1.79 1.87 2jogA2 LYS 323 HG2 -0.08 0.02 -0.27 -0.04 1.46 1.09 2jogA2 LYS 323 HG3 -0.11 0.06 -0.08 -0.04 1.46 1.28 2jogA2 LYS 323 HD2 -0.06 -0.09 -0.07 -0.04 1.69 1.42 2jogA2 LYS 323 HD3 -0.06 -0.01 -0.13 -0.04 1.68 1.44 2jogA2 LYS 323 HE2 -0.07 0.10 -0.04 -0.04 2.99 2.94 2jogA2 LYS 323 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2jogA2 TYR 324 H 0.00 0.58 0.21 -0.55 8.29 8.54 2jogA2 TYR 324 HA -0.10 0.38 1.04 -0.75 4.56 5.12 2jogA2 TYR 324 HB2 -0.21 0.06 0.12 -0.04 3.06 2.99 2jogA2 TYR 324 HB3 -0.19 -0.06 0.02 -0.04 2.98 2.70 2jogA2 TYR 324 HD2 -0.28 -0.01 -0.16 -0.04 7.15 6.66 2jogA2 TYR 324 HE2 -0.20 -0.01 -0.25 -0.04 6.85 6.35 2jogA2 GLU 325 H 0.15 0.72 0.32 -0.55 8.60 9.24 2jogA2 GLU 325 HA 0.05 0.02 0.63 -0.75 4.29 4.24 2jogA2 GLU 325 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 2jogA2 GLU 325 HB3 0.00 0.12 -0.24 -0.04 1.99 1.84 2jogA2 GLU 325 HG2 -0.00 0.07 -0.11 -0.04 2.34 2.26 2jogA2 GLU 325 HG3 0.01 -0.01 -0.18 -0.04 2.34 2.12 2jogA2 ASN 326 H 0.04 0.18 0.12 -0.55 8.53 8.32 2jogA2 ASN 326 HA 0.04 0.03 0.33 -0.75 4.76 4.40 2jogA2 ASN 326 HB2 0.03 -0.02 -0.09 -0.04 2.88 2.75 2jogA2 ASN 326 HB3 0.04 0.11 0.11 -0.04 2.79 3.01 2jogA2 ASN 326 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 2jogA2 ASN 326 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2jogA2 ASN 327 H 0.08 0.02 -0.29 -0.55 8.53 7.80 2jogA2 ASN 327 HA 0.17 -0.02 0.18 -0.75 4.76 4.33 2jogA2 ASN 327 HB2 0.09 0.17 0.12 -0.04 2.88 3.22 2jogA2 ASN 327 HB3 0.11 -0.02 0.12 -0.04 2.79 2.96 2jogA2 ASN 327 HD21 0.05 0.23 -0.50 -0.04 7.03 6.76 2jogA2 ASN 327 HD22 0.03 -0.00 -0.15 -0.04 7.74 7.58 2jogA2 VAL 328 H 0.21 0.10 -0.36 -0.55 8.24 7.64 2jogA2 VAL 328 HA 0.12 0.11 0.88 -0.75 4.13 4.48 2jogA2 VAL 328 HB 0.03 0.05 0.11 -0.04 2.12 2.27 2jogA2 VAL 328 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 2jogA2 VAL 328 HG23 0.06 0.04 -0.23 -0.04 0.95 0.78 2jogA2 MET 329 H -0.06 0.19 0.05 -0.55 8.47 8.11 2jogA2 MET 329 HA -0.68 0.26 0.90 -0.75 4.52 4.25 2jogA2 MET 329 HB2 -0.76 -0.03 -0.05 -0.04 2.15 1.27 2jogA2 MET 329 HB3 -0.30 -0.00 0.15 -0.04 2.03 1.84 2jogA2 MET 329 HG2 -0.51 0.03 -0.24 -0.04 2.63 1.87 2jogA2 MET 329 HG3 -1.52 -0.02 -0.14 -0.04 2.56 0.84 2jogA2 MET 329 HE3 0.14 0.00 -0.08 -0.04 2.10 2.12 2jogA2 ASN 330 H -0.21 0.81 0.26 -0.55 8.53 8.85 2jogA2 ASN 330 HA -0.12 0.10 0.88 -0.75 4.76 4.87 2jogA2 ASN 330 HB2 -0.08 -0.02 -0.02 -0.04 2.88 2.73 2jogA2 ASN 330 HB3 -0.09 0.04 0.13 -0.04 2.79 2.82 2jogA2 ASN 330 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.90 2jogA2 ASN 330 HD22 -0.04 -0.01 -0.06 -0.04 7.74 7.60 2jogA2 ILE 331 H -0.13 0.18 0.15 -0.55 8.25 7.90 2jogA2 ILE 331 HA -0.14 0.28 0.96 -0.75 4.18 4.52 2jogA2 ILE 331 HB -0.33 -0.02 0.04 -0.04 1.89 1.54 2jogA2 ILE 331 HG12 -0.14 -0.01 -0.31 -0.04 1.49 0.99 2jogA2 ILE 331 HG13 -0.14 0.04 -0.03 -0.04 1.21 1.03 2jogA2 ILE 331 HG23 -0.31 -0.00 -0.23 -0.04 0.93 0.34 2jogA2 ILE 331 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.72 2jogA2 ARG 332 H -0.10 0.54 0.25 -0.55 8.46 8.61 2jogA2 ARG 332 HA -0.04 0.12 0.93 -0.75 4.34 4.60 2jogA2 ARG 332 HB2 -0.03 0.01 0.14 -0.04 1.90 1.97 2jogA2 ARG 332 HB3 0.05 0.05 -0.05 -0.04 1.80 1.81 2jogA2 ARG 332 HG2 -0.04 -0.05 -0.27 -0.04 1.67 1.27 2jogA2 ARG 332 HG3 -0.04 0.05 -0.09 -0.04 1.67 1.55 2jogA2 ARG 332 HD2 0.02 0.10 -0.07 -0.04 3.22 3.23 2jogA2 ARG 332 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 2jogA2 GLN 333 H -0.02 0.15 0.20 -0.55 8.47 8.25 2jogA2 GLN 333 HA 0.02 0.30 1.14 -0.75 4.36 5.07 2jogA2 GLN 333 HB2 -0.06 -0.08 0.10 -0.04 2.15 2.06 2jogA2 GLN 333 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 2jogA2 GLN 333 HG2 -0.07 0.31 -0.05 -0.04 2.40 2.55 2jogA2 GLN 333 HG3 -0.22 -0.13 -0.33 -0.04 2.39 1.68 2jogA2 GLN 333 HE21 -0.12 -0.06 -0.01 -0.04 6.97 6.75 2jogA2 GLN 333 HE22 -0.13 -0.01 0.02 -0.04 7.69 7.53 2jogA2 PHE 334 H 0.13 0.91 0.39 -0.55 8.34 9.21 2jogA2 PHE 334 HA -0.01 0.07 0.65 -0.75 4.62 4.58 2jogA2 PHE 334 HB2 -0.02 -0.02 -0.30 -0.04 3.15 2.76 2jogA2 PHE 334 HB3 -0.01 0.12 -0.08 -0.04 3.06 3.06 2jogA2 PHE 334 HD2 -0.01 0.10 -0.08 -0.04 7.28 7.25 2jogA2 PHE 334 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 2jogA2 PHE 334 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 2jogA2 ASN 335 H 0.01 0.13 0.15 -0.55 8.53 8.26 2jogA2 ASN 335 HA 0.07 0.09 0.79 -0.75 4.76 4.95 2jogA2 ASN 335 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.91 2jogA2 ASN 335 HB3 0.04 0.15 0.08 -0.04 2.79 3.02 2jogA2 ASN 335 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 2jogA2 ASN 335 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 2jogA2 CYS 336 H 0.08 0.07 0.12 -0.55 8.50 8.22 2jogA2 CYS 336 HA 0.12 0.08 0.38 -0.75 4.58 4.41 2jogA2 CYS 336 HB2 0.13 0.05 -0.00 -0.04 2.97 3.11 2jogA2 CYS 336 HB3 0.11 -0.05 -0.00 -0.04 2.97 2.99 2jogA2 SER 337 H 0.14 0.11 0.08 -0.55 8.46 8.24 2jogA2 SER 337 HA 0.09 0.21 0.89 -0.75 4.49 4.92 2jogA2 SER 337 HB2 0.18 -0.00 -0.13 -0.04 3.95 3.95 2jogA2 SER 337 HB3 0.10 0.02 0.11 -0.04 3.93 4.12 2jogA2 PRO 338 HA -0.09 0.05 0.45 -0.51 4.44 4.33 2jogA2 PRO 338 HB2 0.04 0.05 -0.03 -0.04 2.28 2.29 2jogA2 PRO 338 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2jogA2 PRO 338 HG2 0.10 0.04 0.11 -0.04 2.03 2.24 2jogA2 PRO 338 HG3 0.05 0.03 0.08 -0.04 2.03 2.14 2jogA2 PRO 338 HD2 0.09 0.10 0.22 -0.04 3.68 4.05 2jogA2 PRO 338 HD3 0.06 0.15 0.18 -0.04 3.65 3.98 2jogA2 HIS 339 H -0.31 0.23 0.22 -0.55 8.41 8.01 2jogA2 HIS 339 HA -0.30 0.11 0.52 -0.75 4.63 4.20 2jogA2 HIS 339 HB2 -1.44 -0.02 0.11 -0.04 3.26 1.87 2jogA2 HIS 339 HB3 -0.64 0.05 -0.25 -0.04 3.20 2.32 2jogA2 HIS 339 HD2 -0.01 0.05 -0.10 -0.04 6.97 6.86 2jogA2 HIS 339 HE1 0.06 -0.06 -0.04 -0.04 7.75 7.67 2jogA2 PRO 340 HA 0.01 0.06 0.46 -0.51 4.44 4.47 2jogA2 PRO 340 HB2 -0.11 0.09 -0.02 -0.04 2.28 2.19 2jogA2 PRO 340 HB3 0.03 0.07 0.11 -0.04 2.02 2.18 2jogA2 PRO 340 HG2 0.38 -0.03 0.00 -0.04 2.03 2.34 2jogA2 PRO 340 HG3 0.29 0.09 0.05 -0.04 2.03 2.42 2jogA2 PRO 340 HD2 -0.93 0.04 0.22 -0.04 3.68 2.96 2jogA2 PRO 340 HD3 0.05 0.18 0.16 -0.04 3.65 4.00 2jogA2 TYR 341 H 0.01 0.12 0.18 -0.55 8.29 8.05 2jogA2 TYR 341 HA 0.02 0.15 0.75 -0.75 4.56 4.73 2jogA2 TYR 341 HB2 -0.06 0.04 0.08 -0.04 3.06 3.08 2jogA2 TYR 341 HB3 -0.12 -0.02 0.10 -0.04 2.98 2.90 2jogA2 TYR 341 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.05 2jogA2 TYR 341 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 2jogA2 TRP 342 H -0.48 0.23 0.15 -0.55 7.97 7.33 2jogA2 TRP 342 HA -0.25 0.16 0.93 -0.75 4.62 4.71 2jogA2 TRP 342 HB2 -0.62 -0.03 0.07 -0.04 3.23 2.62 2jogA2 TRP 342 HB3 -0.67 0.04 -0.01 -0.04 3.23 2.55 2jogA2 TRP 342 HD1 -0.04 0.01 -0.17 -0.04 7.22 6.98 2jogA2 TRP 342 HE1 0.33 0.01 -0.06 -0.04 10.20 10.44 2jogA2 TRP 342 HE3 0.08 -0.08 0.08 -0.04 7.59 7.63 2jogA2 TRP 342 HZ2 0.14 0.02 0.01 -0.04 7.44 7.56 2jogA2 TRP 342 HZ3 0.19 0.05 0.02 -0.04 7.13 7.35 2jogA2 TRP 342 HH2 0.10 0.02 0.02 -0.04 7.19 7.28 2jogA2 LEU 343 H 0.08 0.15 0.08 -0.55 8.37 8.13 2jogA2 LEU 343 HA -0.22 0.14 0.44 -0.75 4.35 3.95 2jogA2 LEU 343 HB2 0.12 0.00 -0.01 -0.04 1.64 1.71 2jogA2 LEU 343 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 2jogA2 LEU 343 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 2jogA2 LEU 343 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 2jogA2 LEU 343 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 2jogA2 PRO 344 HA 0.01 0.07 0.50 -0.51 4.44 4.51 2jogA2 PRO 344 HB2 0.01 0.05 0.01 -0.04 2.28 2.30 2jogA2 PRO 344 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2jogA2 PRO 344 HG2 0.02 0.01 0.14 -0.04 2.03 2.15 2jogA2 PRO 344 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 2jogA2 PRO 344 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 2jogA2 PRO 344 HD3 -0.04 0.21 0.21 -0.04 3.65 3.99 2jogA2 ASN 345 H 0.01 0.17 0.20 -0.55 8.53 8.36 2jogA2 ASN 345 HA -0.08 0.01 0.32 -0.75 4.76 4.25 2jogA2 ASN 345 HB2 0.01 -0.06 -0.36 -0.04 2.88 2.43 2jogA2 ASN 345 HB3 0.05 0.09 0.15 -0.04 2.79 3.03 2jogA2 ASN 345 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2jogA2 ASN 345 HD22 0.00 0.03 0.01 -0.04 7.74 7.75 2jogA2 PHE 346 H -0.14 0.22 -0.48 -0.55 8.34 7.39 2jogA2 PHE 346 HA 0.25 0.02 0.17 -0.75 4.62 4.30 2jogA2 PHE 346 HB2 -0.06 0.22 -0.04 -0.04 3.15 3.23 2jogA2 PHE 346 HB3 -0.01 0.03 0.16 -0.04 3.06 3.20 2jogA2 PHE 346 HD2 -0.43 0.05 -0.18 -0.04 7.28 6.68 2jogA2 PHE 346 HE2 -0.77 0.01 -0.02 -0.04 7.38 6.56 2jogA2 PHE 346 HZ -0.79 -0.06 0.03 -0.04 7.32 6.46 2jogA2 MET 347 H 0.12 0.30 -0.74 -0.55 8.47 7.61 2jogA2 MET 347 HA 0.11 0.12 0.16 -0.75 4.52 4.15 2jogA2 MET 347 HB2 0.06 0.08 0.02 -0.04 2.15 2.27 2jogA2 MET 347 HB3 0.07 -0.04 0.03 -0.04 2.03 2.04 2jogA2 MET 347 HG2 0.06 -0.02 0.03 -0.04 2.63 2.65 2jogA2 MET 347 HG3 0.06 0.00 0.02 -0.04 2.56 2.60 2jogA2 MET 347 HE3 0.04 0.01 0.04 -0.04 2.10 2.15