============================================================================= 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 17.010 -25.525 4.291 -99.200 -91.000 HIS 7 0.900 5.382 -30.082 -0.690 -99.200 -91.000 PHE 15 1.000 -6.427 -20.640 -4.443 -99.200 -91.000 HIS 29 0.900 5.147 -23.434 2.438 -99.200 -91.000 HIS 72 0.900 9.296 0.650 0.902 -99.200 -91.000 PHE 75 1.000 4.580 -12.950 4.741 -99.200 -91.000 PHE 76 1.000 10.884 -12.483 7.361 -99.200 -91.000 PHE 82 1.000 -2.685 -8.447 7.831 -99.200 -91.000 TYR 93 0.840 -5.921 -5.338 9.063 -99.200 -91.000 PHE 95 1.000 -1.983 -4.005 3.296 -99.200 -91.000 TYR 99 0.840 0.288 -2.811 -1.382 -99.200 -91.000 TYR 104 0.840 17.220 -7.871 -0.871 -99.200 -91.000 PHE 105 1.000 12.347 -11.649 3.183 -99.200 -91.000 TYR 112 0.840 -0.838 -13.460 4.362 -99.200 -91.000 TRP 114 1.040 -2.713 -9.718 -6.376 -99.200 -91.000 TRP6 114 1.020 -1.635 -7.742 -5.668 -99.200 -91.000 TYR 120 0.840 -11.433 -13.521 4.655 -99.200 -91.000 PHE 125 1.000 -12.405 -2.456 0.664 -99.200 -91.000 HIS 131 0.900 8.561 2.370 -4.010 -99.200 -91.000 HIS 135 0.900 9.026 4.090 -13.015 -99.200 -91.000 TYR 139 0.840 17.362 2.535 -9.630 -99.200 -91.000 PHE 140 1.000 12.846 0.894 -5.858 -99.200 -91.000 PHE 142 1.000 8.092 -6.819 -7.248 -99.200 -91.000 TYR 150 0.840 7.646 -17.963 -7.245 -99.200 -91.000 TYR 155 0.840 8.865 -7.387 -13.536 -99.200 -91.000 PHE 162 1.000 2.095 -5.071 -8.401 -99.200 -91.000 PHE 175 1.000 -12.479 10.382 8.154 -99.200 -91.000 HIS 179 0.900 2.148 5.365 -1.911 -99.200 -91.000 PHE 198 1.000 -8.933 -0.631 -15.804 -99.200 -91.000 TYR 204 0.840 4.807 14.554 -17.968 -99.200 -91.000 TRP 212 1.040 5.942 9.367 -8.136 -99.200 -91.000 TRP6 212 1.020 8.077 8.836 -7.285 -99.200 -91.000 PHE 219 1.000 0.528 20.413 5.206 -99.200 -91.000 HIS 227 0.900 -3.270 27.824 -2.278 -99.200 -91.000 PHE 228 1.000 -1.738 22.512 -5.546 -99.200 -91.000 HIS 230 0.900 8.068 22.183 -11.042 -99.200 -91.000 TYR 238 0.840 3.753 19.722 -10.164 -99.200 -91.000 PHE 239 1.000 7.637 18.452 -1.811 -99.200 -91.000 TYR 240 0.840 0.572 17.352 -0.104 -99.200 -91.000 TYR 242 0.840 -3.322 24.915 7.514 -99.200 -91.000 PHE 248 1.000 -9.138 17.993 -3.517 -99.200 -91.000 HIS 251 0.900 -14.261 22.977 -5.155 -99.200 -91.000 HIS 261 0.900 5.721 8.540 -1.691 -99.200 -91.000 TYR 268 0.840 1.003 8.916 15.342 -99.200 -91.000 TYR 271 0.840 1.624 16.092 7.389 -99.200 -91.000 PHE 279 1.000 -10.713 14.077 13.310 -99.200 -91.000 PHE 286 1.000 7.206 4.175 6.436 -99.200 -91.000 TYR 291 0.840 12.492 3.543 4.353 -99.200 -91.000 TYR 295 0.840 16.777 6.634 8.824 -99.200 -91.000 TYR 304 0.840 -13.612 7.326 11.032 -99.200 -91.000 PHE 314 1.000 1.740 -1.707 13.865 -99.200 -91.000 HIS 319 0.900 15.119 -8.451 8.697 -99.200 -91.000 TYR 321 0.840 23.038 -8.618 6.486 -99.200 -91.000 TRP 322 1.040 17.702 -12.504 2.051 -99.200 -91.000 TRP6 322 1.020 18.804 -13.928 0.526 -99.200 -91.000 PHE 326 1.000 17.732 -10.591 -4.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jogA1 VAL 21 HA 0.04 -0.05 0.20 -0.75 4.13 3.56 2jogA1 VAL 21 HB 0.03 0.00 0.04 -0.04 2.12 2.15 2jogA1 VAL 21 HG13 0.01 -0.03 0.03 -0.04 0.97 0.94 2jogA1 VAL 21 HG23 0.06 0.05 -0.18 -0.04 0.95 0.83 2jogA1 PRO 22 HA 0.09 0.01 0.45 -0.51 4.44 4.48 2jogA1 PRO 22 HB2 0.07 0.11 -0.06 -0.04 2.28 2.35 2jogA1 PRO 22 HB3 0.06 -0.02 0.09 -0.04 2.02 2.10 2jogA1 PRO 22 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 2jogA1 PRO 22 HG3 0.06 0.02 0.04 -0.04 2.03 2.12 2jogA1 PRO 22 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 2jogA1 PRO 22 HD3 0.05 0.09 0.13 -0.04 3.65 3.87 2jogA1 PHE 23 H 0.19 0.09 0.18 -0.55 8.34 8.24 2jogA1 PHE 23 HA 0.04 0.23 0.94 -0.75 4.62 5.08 2jogA1 PHE 23 HB2 0.02 0.02 -0.01 -0.04 3.15 3.15 2jogA1 PHE 23 HB3 0.03 -0.09 0.08 -0.04 3.06 3.04 2jogA1 PHE 23 HD2 0.03 -0.05 -0.17 -0.04 7.28 7.05 2jogA1 PHE 23 HE2 0.03 -0.08 0.03 -0.04 7.38 7.32 2jogA1 PHE 23 HZ 0.03 -0.08 0.02 -0.04 7.32 7.25 2jogA1 PRO 24 HA -0.09 0.48 0.52 -0.51 4.44 4.84 2jogA1 PRO 24 HB2 -0.18 0.03 0.00 -0.04 2.28 2.10 2jogA1 PRO 24 HB3 -0.12 0.04 0.18 -0.04 2.02 2.08 2jogA1 PRO 24 HG2 -0.85 -0.06 0.12 -0.04 2.03 1.19 2jogA1 PRO 24 HG3 -0.30 -0.00 0.10 -0.04 2.03 1.79 2jogA1 PRO 24 HD2 -1.69 0.02 0.24 -0.04 3.68 2.21 2jogA1 PRO 24 HD3 -0.32 0.19 0.19 -0.04 3.65 3.66 2jogA1 PRO 25 HA 0.20 -0.03 0.47 -0.51 4.44 4.57 2jogA1 PRO 25 HB2 0.28 -0.01 0.02 -0.04 2.28 2.53 2jogA1 PRO 25 HB3 0.17 0.01 0.12 -0.04 2.02 2.28 2jogA1 PRO 25 HG2 -0.10 -0.10 0.08 -0.04 2.03 1.87 2jogA1 PRO 25 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 2jogA1 PRO 25 HD2 -0.11 0.19 -0.34 -0.04 3.68 3.38 2jogA1 PRO 25 HD3 -0.00 0.28 0.21 -0.04 3.65 4.10 2jogA1 SER 26 H 0.20 0.12 0.21 -0.55 8.46 8.43 2jogA1 SER 26 HA 0.08 0.16 0.46 -0.75 4.49 4.44 2jogA1 SER 26 HB2 0.10 -0.04 0.03 -0.04 3.95 3.99 2jogA1 SER 26 HB3 0.14 0.07 0.11 -0.04 3.93 4.21 2jogA1 HIS 27 H 0.22 -0.00 -0.16 -0.55 8.41 7.92 2jogA1 HIS 27 HA 0.04 0.00 0.45 -0.75 4.63 4.37 2jogA1 HIS 27 HB2 0.05 -0.02 0.06 -0.04 3.26 3.31 2jogA1 HIS 27 HB3 0.07 0.01 0.07 -0.04 3.20 3.31 2jogA1 HIS 27 HD2 -0.06 -0.01 -0.19 -0.04 6.97 6.66 2jogA1 HIS 27 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.61 2jogA1 ARG 28 H -0.20 0.08 0.20 -0.55 8.46 7.99 2jogA1 ARG 28 HA -0.03 0.47 0.72 -0.75 4.34 4.76 2jogA1 ARG 28 HB2 -0.10 -0.15 -0.02 -0.04 1.90 1.60 2jogA1 ARG 28 HB3 -0.03 -0.08 -0.40 -0.04 1.80 1.24 2jogA1 ARG 28 HG2 -0.05 -0.03 -0.10 -0.04 1.67 1.45 2jogA1 ARG 28 HG3 -0.03 0.19 -0.13 -0.04 1.67 1.66 2jogA1 ARG 28 HD2 -0.03 0.15 0.22 -0.04 3.22 3.52 2jogA1 ARG 28 HD3 -0.05 -0.15 0.07 -0.04 3.22 3.05 2jogA1 LEU 29 H -0.10 0.41 0.23 -0.55 8.37 8.37 2jogA1 LEU 29 HA -0.20 0.05 0.39 -0.75 4.35 3.83 2jogA1 LEU 29 HB2 -0.07 -0.09 0.04 -0.04 1.64 1.48 2jogA1 LEU 29 HB3 -0.10 0.02 -0.08 -0.04 1.64 1.44 2jogA1 LEU 29 HG -0.69 0.12 -0.04 -0.04 1.64 0.99 2jogA1 LEU 29 HD13 -0.13 0.01 -0.14 -0.04 0.93 0.63 2jogA1 LEU 29 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.47 2jogA1 THR 30 H -0.05 0.16 0.18 -0.55 8.28 8.02 2jogA1 THR 30 HA -0.01 0.13 0.79 -0.75 4.39 4.55 2jogA1 THR 30 HB 0.02 -0.11 0.13 -0.04 4.32 4.32 2jogA1 THR 30 HG23 -0.01 0.07 0.02 -0.04 1.22 1.25 2jogA1 ALA 31 H 0.05 0.18 0.16 -0.55 8.40 8.24 2jogA1 ALA 31 HA 0.21 0.10 0.40 -0.75 4.34 4.30 2jogA1 ALA 31 HB3 0.08 0.04 0.09 -0.04 1.41 1.57 2jogA1 LYS 32 H 0.06 0.07 -0.06 -0.55 8.42 7.93 2jogA1 LYS 32 HA 0.08 0.28 0.37 -0.75 4.32 4.30 2jogA1 LYS 32 HB2 0.03 -0.10 0.04 -0.04 1.87 1.80 2jogA1 LYS 32 HB3 0.03 0.06 0.00 -0.04 1.79 1.85 2jogA1 LYS 32 HG2 0.02 0.01 0.01 -0.04 1.46 1.47 2jogA1 LYS 32 HG3 0.03 0.09 0.02 -0.04 1.46 1.56 2jogA1 LYS 32 HD2 0.05 -0.17 -0.03 -0.04 1.69 1.50 2jogA1 LYS 32 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 2jogA1 LYS 32 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2jogA1 LYS 32 HE3 0.02 0.08 -0.05 -0.04 2.99 2.99 2jogA1 GLU 33 H 0.03 -0.03 -0.98 -0.55 8.60 7.08 2jogA1 GLU 33 HA 0.01 0.15 0.57 -0.75 4.29 4.26 2jogA1 GLU 33 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.14 2jogA1 GLU 33 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 2jogA1 GLU 33 HG2 0.02 0.09 -0.01 -0.04 2.34 2.41 2jogA1 GLU 33 HG3 0.03 -0.06 -0.08 -0.04 2.34 2.20 2jogA1 VAL 34 H -0.01 0.33 -0.01 -0.55 8.24 8.01 2jogA1 VAL 34 HA -0.16 0.07 0.66 -0.75 4.13 3.94 2jogA1 VAL 34 HB -0.23 0.03 0.06 -0.04 2.12 1.93 2jogA1 VAL 34 HG13 -0.57 -0.02 -0.11 -0.04 0.97 0.23 2jogA1 VAL 34 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 2jogA1 PHE 35 H 0.10 0.78 0.12 -0.55 8.34 8.78 2jogA1 PHE 35 HA -0.02 0.19 0.65 -0.75 4.62 4.68 2jogA1 PHE 35 HB2 -0.01 -0.03 -0.05 -0.04 3.15 3.01 2jogA1 PHE 35 HB3 -0.02 0.04 -0.26 -0.04 3.06 2.78 2jogA1 PHE 35 HD2 -0.02 0.04 -0.22 -0.04 7.28 7.03 2jogA1 PHE 35 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.26 2jogA1 PHE 35 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.16 2jogA1 ASP 36 H 0.09 0.59 0.07 -0.55 8.40 8.60 2jogA1 ASP 36 HA 0.04 0.24 0.55 -0.75 4.63 4.71 2jogA1 ASP 36 HB2 0.02 -0.12 0.18 -0.04 2.71 2.75 2jogA1 ASP 36 HB3 0.01 0.11 0.06 -0.04 2.70 2.85 2jogA1 ASN 37 H 0.02 0.19 0.16 -0.55 8.53 8.35 2jogA1 ASN 37 HA 0.02 0.12 0.38 -0.75 4.76 4.53 2jogA1 ASN 37 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 2jogA1 ASN 37 HB3 0.01 0.05 0.08 -0.04 2.79 2.88 2jogA1 ASN 37 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2jogA1 ASN 37 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2jogA1 ASP 38 H 0.02 0.01 -0.34 -0.55 8.40 7.55 2jogA1 ASP 38 HA 0.01 0.16 0.48 -0.75 4.63 4.52 2jogA1 ASP 38 HB2 0.01 -0.05 0.01 -0.04 2.71 2.63 2jogA1 ASP 38 HB3 0.00 0.09 0.12 -0.04 2.70 2.87 2jogA1 GLY 39 H 0.04 0.48 -0.75 -0.55 8.43 7.65 2jogA1 GLY 39 HA2 0.09 0.11 0.23 -0.51 4.01 3.93 2jogA1 GLY 39 HA3 -0.01 0.11 0.40 -0.51 4.01 3.99 2jogA1 LYS 40 H 0.06 -0.12 -0.46 -0.55 8.42 7.35 2jogA1 LYS 40 HA 0.08 0.30 0.75 -0.75 4.32 4.69 2jogA1 LYS 40 HB2 0.01 -0.17 0.03 -0.04 1.87 1.69 2jogA1 LYS 40 HB3 -0.04 0.12 0.01 -0.04 1.79 1.84 2jogA1 LYS 40 HG2 -0.02 0.14 -0.08 -0.04 1.46 1.45 2jogA1 LYS 40 HG3 0.00 -0.01 -0.20 -0.04 1.46 1.22 2jogA1 LYS 40 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.52 2jogA1 LYS 40 HD3 -0.04 0.08 0.01 -0.04 1.68 1.69 2jogA1 LYS 40 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 2jogA1 LYS 40 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2jogA1 PRO 41 HA -0.47 0.26 0.49 -0.51 4.44 4.21 2jogA1 PRO 41 HB2 -0.29 -0.07 -0.10 -0.04 2.28 1.78 2jogA1 PRO 41 HB3 -0.64 -0.00 0.00 -0.04 2.02 1.35 2jogA1 PRO 41 HG2 -0.16 -0.02 0.09 -0.04 2.03 1.90 2jogA1 PRO 41 HG3 0.00 0.12 0.06 -0.04 2.03 2.17 2jogA1 PRO 41 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 2jogA1 PRO 41 HD3 0.25 0.27 0.20 -0.04 3.65 4.33 2jogA1 ARG 42 H -0.24 0.73 0.29 -0.55 8.46 8.69 2jogA1 ARG 42 HA -0.06 0.18 0.84 -0.75 4.34 4.55 2jogA1 ARG 42 HB2 -0.09 0.18 0.27 -0.04 1.90 2.22 2jogA1 ARG 42 HB3 -0.04 -0.27 0.21 -0.04 1.80 1.66 2jogA1 ARG 42 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.59 2jogA1 ARG 42 HG3 -0.05 0.11 -0.10 -0.04 1.67 1.59 2jogA1 ARG 42 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.11 2jogA1 ARG 42 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2jogA1 VAL 43 H -0.07 0.46 -0.04 -0.55 8.24 8.04 2jogA1 VAL 43 HA -0.04 0.04 0.29 -0.75 4.13 3.67 2jogA1 VAL 43 HB -0.06 0.03 0.03 -0.04 2.12 2.08 2jogA1 VAL 43 HG13 -0.11 0.06 -0.04 -0.04 0.97 0.83 2jogA1 VAL 43 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 2jogA1 ASP 44 H 0.00 0.07 -0.48 -0.55 8.40 7.44 2jogA1 ASP 44 HA 0.04 0.12 0.44 -0.75 4.63 4.47 2jogA1 ASP 44 HB2 0.02 0.06 -0.02 -0.04 2.71 2.72 2jogA1 ASP 44 HB3 0.02 0.04 0.05 -0.04 2.70 2.76 2jogA1 ILE 45 H -0.00 0.17 -0.09 -0.55 8.25 7.78 2jogA1 ILE 45 HA 0.02 0.08 0.44 -0.75 4.18 3.97 2jogA1 ILE 45 HB -0.03 0.10 0.17 -0.04 1.89 2.09 2jogA1 ILE 45 HG12 -0.01 -0.11 0.08 -0.04 1.49 1.41 2jogA1 ILE 45 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 2jogA1 ILE 45 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.79 2jogA1 ILE 45 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 2jogA1 LEU 46 H 0.02 0.50 -0.14 -0.55 8.37 8.21 2jogA1 LEU 46 HA 0.08 0.04 0.39 -0.75 4.35 4.11 2jogA1 LEU 46 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 2jogA1 LEU 46 HB3 0.14 0.06 0.03 -0.04 1.64 1.83 2jogA1 LEU 46 HG 0.18 0.01 -0.18 -0.04 1.64 1.61 2jogA1 LEU 46 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 2jogA1 LEU 46 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2jogA1 LYS 47 H 0.15 0.58 -0.12 -0.55 8.42 8.47 2jogA1 LYS 47 HA 0.09 -0.01 0.33 -0.75 4.32 3.98 2jogA1 LYS 47 HB2 0.20 0.03 0.13 -0.04 1.87 2.20 2jogA1 LYS 47 HB3 0.08 0.05 0.19 -0.04 1.79 2.07 2jogA1 LYS 47 HG2 -0.01 0.02 -0.27 -0.04 1.46 1.16 2jogA1 LYS 47 HG3 -0.09 -0.04 -0.03 -0.04 1.46 1.26 2jogA1 LYS 47 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.60 2jogA1 LYS 47 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2jogA1 LYS 47 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2jogA1 LYS 47 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 2jogA1 ALA 48 H 0.06 0.44 -0.22 -0.55 8.40 8.13 2jogA1 ALA 48 HA 0.03 0.03 0.35 -0.75 4.34 4.00 2jogA1 ALA 48 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2jogA1 HIS 49 H 0.15 0.41 -0.28 -0.55 8.41 8.14 2jogA1 HIS 49 HA 0.02 0.04 0.40 -0.75 4.63 4.34 2jogA1 HIS 49 HB2 0.02 0.11 0.13 -0.04 3.26 3.48 2jogA1 HIS 49 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 2jogA1 HIS 49 HD2 0.05 -0.00 0.03 -0.04 6.97 7.00 2jogA1 HIS 49 HE1 -0.01 0.21 0.04 -0.04 7.75 7.95 2jogA1 LEU 50 H 0.07 0.84 0.02 -0.55 8.37 8.76 2jogA1 LEU 50 HA -0.18 0.07 0.42 -0.75 4.35 3.91 2jogA1 LEU 50 HB2 0.07 0.13 0.10 -0.04 1.64 1.90 2jogA1 LEU 50 HB3 -0.37 -0.09 0.01 -0.04 1.64 1.15 2jogA1 LEU 50 HG 0.02 0.16 0.01 -0.04 1.64 1.79 2jogA1 LEU 50 HD13 -0.18 -0.04 -0.09 -0.04 0.93 0.58 2jogA1 LEU 50 HD23 -0.19 0.00 0.01 -0.04 0.89 0.67 2jogA1 MET 51 H 0.00 0.55 -0.37 -0.55 8.47 8.10 2jogA1 MET 51 HA -0.10 -0.03 0.39 -0.75 4.52 4.03 2jogA1 MET 51 HB2 -0.01 0.22 0.16 -0.04 2.15 2.48 2jogA1 MET 51 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.93 2jogA1 MET 51 HG2 -0.12 -0.08 0.01 -0.04 2.63 2.40 2jogA1 MET 51 HG3 -0.05 0.16 -0.04 -0.04 2.56 2.58 2jogA1 MET 51 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 2jogA1 LYS 52 H -0.06 0.44 -0.43 -0.55 8.42 7.81 2jogA1 LYS 52 HA -0.01 0.11 0.67 -0.75 4.32 4.33 2jogA1 LYS 52 HB2 -0.05 0.04 0.14 -0.04 1.87 1.95 2jogA1 LYS 52 HB3 0.02 -0.02 0.18 -0.04 1.79 1.92 2jogA1 LYS 52 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 2jogA1 LYS 52 HG3 0.02 0.25 0.05 -0.04 1.46 1.74 2jogA1 LYS 52 HD2 0.11 -0.04 0.00 -0.04 1.69 1.72 2jogA1 LYS 52 HD3 0.07 -0.05 0.01 -0.04 1.68 1.67 2jogA1 LYS 52 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.91 2jogA1 LYS 52 HE3 0.05 0.10 -0.06 -0.04 2.99 3.04 2jogA1 GLU 53 H -0.11 0.45 -0.51 -0.55 8.60 7.88 2jogA1 GLU 53 HA -0.07 0.00 0.31 -0.75 4.29 3.77 2jogA1 GLU 53 HB2 -0.03 0.29 0.07 -0.04 2.09 2.38 2jogA1 GLU 53 HB3 0.03 -0.10 0.21 -0.04 1.99 2.09 2jogA1 GLU 53 HG2 0.12 -0.04 -0.03 -0.04 2.34 2.35 2jogA1 GLU 53 HG3 0.07 0.05 -0.35 -0.04 2.34 2.07 2jogA1 GLY 54 H -0.33 0.27 -0.09 -0.55 8.43 7.72 2jogA1 GLY 54 HA2 -0.22 0.46 1.98 -0.51 4.01 5.72 2jogA1 GLY 54 HA3 -1.42 -0.03 0.17 -0.51 4.01 2.22 2jogA1 ARG 55 H 0.02 0.33 0.13 -0.55 8.46 8.39 2jogA1 ARG 55 HA 0.05 0.12 0.87 -0.75 4.34 4.62 2jogA1 ARG 55 HB2 -0.05 0.10 0.05 -0.04 1.90 1.95 2jogA1 ARG 55 HB3 -0.07 0.04 0.01 -0.04 1.80 1.74 2jogA1 ARG 55 HG2 0.03 -0.12 -0.02 -0.04 1.67 1.52 2jogA1 ARG 55 HG3 -0.04 0.10 -0.23 -0.04 1.67 1.46 2jogA1 ARG 55 HD2 -0.48 0.02 -0.02 -0.04 3.22 2.70 2jogA1 ARG 55 HD3 -0.16 -0.09 -0.03 -0.04 3.22 2.90 2jogA1 LEU 56 H 0.19 0.10 0.09 -0.55 8.37 8.21 2jogA1 LEU 56 HA 0.05 0.10 0.86 -0.75 4.35 4.60 2jogA1 LEU 56 HB2 0.10 -0.02 0.01 -0.04 1.64 1.69 2jogA1 LEU 56 HB3 0.06 -0.07 0.05 -0.04 1.64 1.64 2jogA1 LEU 56 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2jogA1 LEU 56 HD13 0.13 0.04 -0.34 -0.04 0.93 0.72 2jogA1 LEU 56 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74 2jogA1 GLU 57 H 0.03 0.45 0.18 -0.55 8.60 8.71 2jogA1 GLU 57 HA 0.06 0.20 0.56 -0.75 4.29 4.35 2jogA1 GLU 57 HB2 0.02 0.01 0.23 -0.04 2.09 2.31 2jogA1 GLU 57 HB3 0.03 -0.17 0.07 -0.04 1.99 1.88 2jogA1 GLU 57 HG2 -0.04 0.16 -0.19 -0.04 2.34 2.23 2jogA1 GLU 57 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2jogA1 GLU 58 H 0.11 0.29 0.20 -0.55 8.60 8.65 2jogA1 GLU 58 HA 0.15 0.08 0.33 -0.75 4.29 4.09 2jogA1 GLU 58 HB2 0.16 0.14 0.15 -0.04 2.09 2.49 2jogA1 GLU 58 HB3 0.06 -0.00 0.09 -0.04 1.99 2.09 2jogA1 GLU 58 HG2 0.02 0.02 -0.16 -0.04 2.34 2.17 2jogA1 GLU 58 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 2jogA1 SER 59 H 0.03 0.05 -0.42 -0.55 8.46 7.58 2jogA1 SER 59 HA -0.00 0.13 0.43 -0.75 4.49 4.30 2jogA1 SER 59 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 2jogA1 SER 59 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 2jogA1 VAL 60 H 0.04 0.12 -0.14 -0.55 8.24 7.71 2jogA1 VAL 60 HA 0.08 0.08 0.43 -0.75 4.13 3.98 2jogA1 VAL 60 HB 0.05 0.06 0.12 -0.04 2.12 2.31 2jogA1 VAL 60 HG13 0.12 0.03 -0.21 -0.04 0.97 0.87 2jogA1 VAL 60 HG23 0.06 -0.00 -0.05 -0.04 0.95 0.92 2jogA1 ALA 61 H 0.00 0.61 -0.14 -0.55 8.40 8.33 2jogA1 ALA 61 HA -0.06 0.05 0.32 -0.75 4.34 3.90 2jogA1 ALA 61 HB3 -0.29 0.02 -0.04 -0.04 1.41 1.07 2jogA1 LEU 62 H -0.07 0.41 -0.35 -0.55 8.37 7.82 2jogA1 LEU 62 HA -0.10 0.00 0.39 -0.75 4.35 3.89 2jogA1 LEU 62 HB2 -0.04 0.13 0.14 -0.04 1.64 1.83 2jogA1 LEU 62 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 2jogA1 LEU 62 HG -0.09 0.04 0.04 -0.04 1.64 1.58 2jogA1 LEU 62 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2jogA1 LEU 62 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 2jogA1 ARG 63 H -0.00 0.34 -0.36 -0.55 8.46 7.88 2jogA1 ARG 63 HA -0.02 0.04 0.42 -0.75 4.34 4.03 2jogA1 ARG 63 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2jogA1 ARG 63 HB3 0.04 0.11 0.19 -0.04 1.80 2.10 2jogA1 ARG 63 HG2 -0.18 0.04 -0.23 -0.04 1.67 1.26 2jogA1 ARG 63 HG3 -0.11 -0.01 0.02 -0.04 1.67 1.52 2jogA1 ARG 63 HD2 -0.14 -0.01 -0.02 -0.04 3.22 3.00 2jogA1 ARG 63 HD3 -0.11 -0.09 -0.02 -0.04 3.22 2.96 2jogA1 ILE 64 H 0.07 0.51 -0.12 -0.55 8.25 8.16 2jogA1 ILE 64 HA 0.19 0.09 0.36 -0.75 4.18 4.07 2jogA1 ILE 64 HB 0.07 0.05 0.13 -0.04 1.89 2.09 2jogA1 ILE 64 HG12 0.37 0.03 -0.03 -0.04 1.49 1.81 2jogA1 ILE 64 HG13 0.27 0.09 -0.00 -0.04 1.21 1.52 2jogA1 ILE 64 HG23 0.20 0.03 -0.21 -0.04 0.93 0.92 2jogA1 ILE 64 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2jogA1 ILE 65 H -0.01 0.51 -0.14 -0.55 8.25 8.06 2jogA1 ILE 65 HA -0.04 0.05 0.36 -0.75 4.18 3.80 2jogA1 ILE 65 HB -0.12 0.04 0.09 -0.04 1.89 1.86 2jogA1 ILE 65 HG12 -0.56 -0.04 -0.07 -0.04 1.49 0.78 2jogA1 ILE 65 HG13 -0.23 0.08 0.04 -0.04 1.21 1.07 2jogA1 ILE 65 HG23 -0.23 -0.02 -0.33 -0.04 0.93 0.31 2jogA1 ILE 65 HD13 -0.27 -0.03 -0.11 -0.04 0.88 0.42 2jogA1 THR 66 H 0.02 0.57 -0.11 -0.55 8.28 8.21 2jogA1 THR 66 HA 0.07 0.02 0.39 -0.75 4.39 4.11 2jogA1 THR 66 HB -0.00 0.07 0.14 -0.04 4.32 4.48 2jogA1 THR 66 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 2jogA1 GLU 67 H 0.08 0.48 -0.36 -0.55 8.60 8.25 2jogA1 GLU 67 HA 0.02 0.01 0.45 -0.75 4.29 4.02 2jogA1 GLU 67 HB2 0.07 0.10 0.20 -0.04 2.09 2.43 2jogA1 GLU 67 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 2jogA1 GLU 67 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.23 2jogA1 GLU 67 HG3 -0.05 0.09 0.08 -0.04 2.34 2.42 2jogA1 GLY 68 H 0.28 0.45 -0.24 -0.55 8.43 8.37 2jogA1 GLY 68 HA2 0.01 0.33 2.15 -0.51 4.01 5.99 2jogA1 GLY 68 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 2jogA1 ALA 69 H 0.28 0.50 -0.12 -0.55 8.40 8.51 2jogA1 ALA 69 HA 0.18 0.09 0.42 -0.75 4.34 4.27 2jogA1 ALA 69 HB3 0.19 0.02 0.08 -0.04 1.41 1.66 2jogA1 SER 70 H 0.07 0.38 -0.28 -0.55 8.46 8.09 2jogA1 SER 70 HA 0.05 0.02 0.37 -0.75 4.49 4.17 2jogA1 SER 70 HB2 0.02 0.14 0.10 -0.04 3.95 4.17 2jogA1 SER 70 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 2jogA1 ILE 71 H 0.01 0.29 -0.32 -0.55 8.25 7.68 2jogA1 ILE 71 HA 0.00 0.03 0.46 -0.75 4.18 3.92 2jogA1 ILE 71 HB -0.07 0.11 0.17 -0.04 1.89 2.06 2jogA1 ILE 71 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.41 2jogA1 ILE 71 HG13 -0.02 0.16 0.13 -0.04 1.21 1.44 2jogA1 ILE 71 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 2jogA1 ILE 71 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.80 2jogA1 LEU 72 H -0.02 0.49 -0.05 -0.55 8.37 8.25 2jogA1 LEU 72 HA -0.00 -0.01 0.45 -0.75 4.35 4.03 2jogA1 LEU 72 HB2 0.04 0.00 0.04 -0.04 1.64 1.68 2jogA1 LEU 72 HB3 -0.00 0.24 -0.15 -0.04 1.64 1.69 2jogA1 LEU 72 HG -0.19 0.13 0.08 -0.04 1.64 1.61 2jogA1 LEU 72 HD13 -0.28 -0.05 -0.18 -0.04 0.93 0.37 2jogA1 LEU 72 HD23 -0.16 -0.02 0.05 -0.04 0.89 0.72 2jogA1 ARG 73 H 0.10 0.55 -0.21 -0.55 8.46 8.34 2jogA1 ARG 73 HA 0.39 0.05 0.41 -0.75 4.34 4.43 2jogA1 ARG 73 HB2 0.17 0.02 0.12 -0.04 1.90 2.16 2jogA1 ARG 73 HB3 0.09 0.12 0.10 -0.04 1.80 2.06 2jogA1 ARG 73 HG2 0.04 0.00 -0.05 -0.04 1.67 1.63 2jogA1 ARG 73 HG3 0.15 -0.04 0.08 -0.04 1.67 1.82 2jogA1 ARG 73 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jogA1 ARG 73 HD3 -0.15 -0.08 -0.00 -0.04 3.22 2.94 2jogA1 GLN 74 H 0.08 0.28 -0.60 -0.55 8.47 7.68 2jogA1 GLN 74 HA 0.08 -0.02 0.55 -0.75 4.36 4.23 2jogA1 GLN 74 HB2 0.04 0.23 0.14 -0.04 2.15 2.52 2jogA1 GLN 74 HB3 0.04 -0.14 0.10 -0.04 2.02 1.98 2jogA1 GLN 74 HG2 0.03 -0.12 0.04 -0.04 2.40 2.31 2jogA1 GLN 74 HG3 0.04 0.23 0.10 -0.04 2.39 2.72 2jogA1 GLN 74 HE21 0.02 0.31 -0.18 -0.04 6.97 7.07 2jogA1 GLN 74 HE22 0.00 -0.11 -0.07 -0.04 7.69 7.47 2jogA1 GLU 75 H 0.07 0.36 -0.25 -0.55 8.60 8.24 2jogA1 GLU 75 HA 0.06 -0.07 0.51 -0.75 4.29 4.04 2jogA1 GLU 75 HB2 0.04 0.32 0.19 -0.04 2.09 2.60 2jogA1 GLU 75 HB3 0.05 -0.10 0.14 -0.04 1.99 2.03 2jogA1 GLU 75 HG2 0.08 -0.09 0.06 -0.04 2.34 2.34 2jogA1 GLU 75 HG3 0.04 0.14 0.10 -0.04 2.34 2.58 2jogA1 LYS 76 H 0.04 0.02 0.14 -0.55 8.42 8.06 2jogA1 LYS 76 HA 0.03 0.25 0.81 -0.75 4.32 4.65 2jogA1 LYS 76 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 2jogA1 LYS 76 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 2jogA1 LYS 76 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 2jogA1 LYS 76 HG3 0.01 -0.26 0.02 -0.04 1.46 1.18 2jogA1 LYS 76 HD2 0.03 0.05 0.22 -0.04 1.69 1.94 2jogA1 LYS 76 HD3 0.04 0.05 0.08 -0.04 1.68 1.81 2jogA1 LYS 76 HE2 0.03 -0.04 0.10 -0.04 2.99 3.03 2jogA1 LYS 76 HE3 0.01 -0.10 0.17 -0.04 2.99 3.03 2jogA1 ASN 77 H -0.02 0.18 0.15 -0.55 8.53 8.30 2jogA1 ASN 77 HA -0.07 0.06 0.43 -0.75 4.76 4.43 2jogA1 ASN 77 HB2 -0.02 -0.06 0.10 -0.04 2.88 2.86 2jogA1 ASN 77 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.66 2jogA1 ASN 77 HD21 -0.02 0.14 0.11 -0.04 7.03 7.23 2jogA1 ASN 77 HD22 -0.04 0.27 0.00 -0.04 7.74 7.93 2jogA1 LEU 78 H -0.00 0.07 -0.22 -0.55 8.37 7.67 2jogA1 LEU 78 HA -0.01 0.43 0.88 -0.75 4.35 4.90 2jogA1 LEU 78 HB2 0.01 -0.03 -0.13 -0.04 1.64 1.44 2jogA1 LEU 78 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2jogA1 LEU 78 HG 0.00 0.06 -0.34 -0.04 1.64 1.31 2jogA1 LEU 78 HD13 0.01 0.01 -0.36 -0.04 0.93 0.55 2jogA1 LEU 78 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 2jogA1 LEU 79 H -0.02 0.56 0.24 -0.55 8.37 8.61 2jogA1 LEU 79 HA -0.01 0.06 0.52 -0.75 4.35 4.17 2jogA1 LEU 79 HB2 -0.09 -0.03 0.14 -0.04 1.64 1.63 2jogA1 LEU 79 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.52 2jogA1 LEU 79 HG 0.01 0.21 0.07 -0.04 1.64 1.89 2jogA1 LEU 79 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 2jogA1 LEU 79 HD23 0.04 -0.02 0.08 -0.04 0.89 0.95 2jogA1 ASP 80 H -0.02 0.21 0.13 -0.55 8.40 8.17 2jogA1 ASP 80 HA -0.04 0.24 1.04 -0.75 4.63 5.11 2jogA1 ASP 80 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 2jogA1 ASP 80 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.78 2jogA1 ILE 81 H -0.08 0.35 0.10 -0.55 8.25 8.08 2jogA1 ILE 81 HA -0.01 0.18 0.96 -0.75 4.18 4.56 2jogA1 ILE 81 HB -0.20 -0.00 -0.01 -0.04 1.89 1.63 2jogA1 ILE 81 HG12 0.00 0.08 -0.10 -0.04 1.49 1.44 2jogA1 ILE 81 HG13 -0.11 -0.19 -0.45 -0.04 1.21 0.42 2jogA1 ILE 81 HG23 0.03 0.01 -0.19 -0.04 0.93 0.73 2jogA1 ILE 81 HD13 -0.15 0.03 -0.10 -0.04 0.88 0.61 2jogA1 ASP 82 H 0.01 0.24 0.10 -0.55 8.40 8.21 2jogA1 ASP 82 HA 0.04 -0.02 0.97 -0.75 4.63 4.86 2jogA1 ASP 82 HB2 0.03 0.04 0.24 -0.04 2.71 2.98 2jogA1 ASP 82 HB3 0.05 0.03 0.10 -0.04 2.70 2.83 2jogA1 ALA 83 H 0.04 0.30 0.10 -0.55 8.40 8.30 2jogA1 ALA 83 HA 0.05 0.07 0.52 -0.75 4.34 4.23 2jogA1 ALA 83 HB3 0.05 0.05 -0.09 -0.04 1.41 1.39 2jogA1 PRO 84 HA 0.07 0.26 0.68 -0.51 4.44 4.93 2jogA1 PRO 84 HB2 -0.03 0.08 0.11 -0.04 2.28 2.40 2jogA1 PRO 84 HB3 -0.03 -0.25 0.35 -0.04 2.02 2.05 2jogA1 PRO 84 HG2 0.00 0.09 0.22 -0.04 2.03 2.29 2jogA1 PRO 84 HG3 -0.01 -0.02 0.16 -0.04 2.03 2.12 2jogA1 PRO 84 HD2 0.03 0.14 0.25 -0.04 3.68 4.06 2jogA1 PRO 84 HD3 0.02 0.04 0.22 -0.04 3.65 3.89 2jogA1 VAL 85 H 0.04 0.23 0.39 -0.55 8.24 8.36 2jogA1 VAL 85 HA -0.02 0.26 0.82 -0.75 4.13 4.44 2jogA1 VAL 85 HB 0.02 -0.07 -0.23 -0.04 2.12 1.80 2jogA1 VAL 85 HG13 0.16 -0.00 -0.33 -0.04 0.97 0.76 2jogA1 VAL 85 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 2jogA1 THR 86 H -0.11 0.53 0.17 -0.55 8.28 8.32 2jogA1 THR 86 HA -0.06 0.28 1.24 -0.75 4.39 5.10 2jogA1 THR 86 HB -0.43 -0.00 0.18 -0.04 4.32 4.03 2jogA1 THR 86 HG23 -0.02 -0.01 -0.39 -0.04 1.22 0.76 2jogA1 VAL 87 H -0.03 0.53 0.34 -0.55 8.24 8.54 2jogA1 VAL 87 HA -0.01 0.23 0.71 -0.75 4.13 4.31 2jogA1 VAL 87 HB -0.01 -0.13 0.11 -0.04 2.12 2.05 2jogA1 VAL 87 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 2jogA1 VAL 87 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2jogA1 CYS 88 H -0.10 0.75 0.47 -0.55 8.50 9.08 2jogA1 CYS 88 HA -0.09 0.14 1.00 -0.75 4.58 4.88 2jogA1 CYS 88 HB2 -0.72 -0.09 0.08 -0.04 2.97 2.19 2jogA1 CYS 88 HB3 -0.40 -0.00 0.06 -0.04 2.97 2.59 2jogA1 GLY 89 H -0.07 0.18 0.08 -0.55 8.43 8.07 2jogA1 GLY 89 HA2 -0.02 0.41 2.21 -0.51 4.01 6.10 2jogA1 GLY 89 HA3 -0.06 -0.06 0.27 -0.51 4.01 3.66 2jogA1 ASP 90 H -0.14 0.08 0.24 -0.55 8.40 8.04 2jogA1 ASP 90 HA -0.11 0.24 0.46 -0.75 4.63 4.47 2jogA1 ASP 90 HB2 -0.49 -0.05 0.07 -0.04 2.71 2.20 2jogA1 ASP 90 HB3 -0.57 0.00 0.04 -0.04 2.70 2.13 2jogA1 ILE 91 H -0.11 0.60 0.41 -0.55 8.25 8.60 2jogA1 ILE 91 HA -0.03 0.32 0.78 -0.75 4.18 4.49 2jogA1 ILE 91 HB 0.21 -0.10 0.22 -0.04 1.89 2.18 2jogA1 ILE 91 HG12 0.35 0.14 -0.09 -0.04 1.49 1.85 2jogA1 ILE 91 HG13 0.46 -0.06 -0.05 -0.04 1.21 1.51 2jogA1 ILE 91 HG23 0.16 -0.10 -0.21 -0.04 0.93 0.75 2jogA1 ILE 91 HD13 0.06 0.04 -0.14 -0.04 0.88 0.79 2jogA1 HIS 92 H -0.17 0.40 0.15 -0.55 8.41 8.24 2jogA1 HIS 92 HA -0.12 0.20 0.07 -0.75 4.63 4.03 2jogA1 HIS 92 HB2 0.03 0.23 -0.32 -0.04 3.26 3.16 2jogA1 HIS 92 HB3 0.03 -0.12 0.23 -0.04 3.20 3.29 2jogA1 HIS 92 HD2 0.10 0.04 -0.17 -0.04 6.97 6.90 2jogA1 HIS 92 HE1 -0.64 -0.01 -0.04 -0.04 7.75 7.02 2jogA1 GLY 93 H 0.10 0.31 -0.36 -0.55 8.43 7.93 2jogA1 GLY 93 HA2 0.20 0.05 0.26 -0.51 4.01 4.02 2jogA1 GLY 93 HA3 0.19 -0.15 0.14 -0.51 4.01 3.68 2jogA1 GLN 94 H 0.19 0.18 -1.03 -0.55 8.47 7.27 2jogA1 GLN 94 HA 0.32 0.08 0.61 -0.75 4.36 4.62 2jogA1 GLN 94 HB2 0.14 0.17 0.17 -0.04 2.15 2.58 2jogA1 GLN 94 HB3 0.17 -0.13 0.15 -0.04 2.02 2.17 2jogA1 GLN 94 HG2 0.17 -0.11 -0.00 -0.04 2.40 2.42 2jogA1 GLN 94 HG3 0.20 0.21 0.08 -0.04 2.39 2.84 2jogA1 GLN 94 HE21 0.14 -0.16 0.05 -0.04 6.97 6.96 2jogA1 GLN 94 HE22 0.13 0.02 -0.09 -0.04 7.69 7.72 2jogA1 PHE 95 H 0.45 0.48 -0.28 -0.55 8.34 8.43 2jogA1 PHE 95 HA 0.04 0.06 0.28 -0.75 4.62 4.24 2jogA1 PHE 95 HB2 0.07 0.02 -0.01 -0.04 3.15 3.19 2jogA1 PHE 95 HB3 -0.14 0.04 0.06 -0.04 3.06 2.97 2jogA1 PHE 95 HD2 -0.32 0.01 -0.19 -0.04 7.28 6.74 2jogA1 PHE 95 HE2 -0.52 0.04 -0.17 -0.04 7.38 6.69 2jogA1 PHE 95 HZ -0.56 0.02 -0.07 -0.04 7.32 6.66 2jogA1 PHE 96 H 0.43 0.13 -0.16 -0.55 8.34 8.19 2jogA1 PHE 96 HA -0.15 0.10 0.35 -0.75 4.62 4.18 2jogA1 PHE 96 HB2 0.07 -0.06 -0.03 -0.04 3.15 3.09 2jogA1 PHE 96 HB3 0.04 0.19 -0.06 -0.04 3.06 3.19 2jogA1 PHE 96 HD2 -0.16 0.05 0.11 -0.04 7.28 7.24 2jogA1 PHE 96 HE2 -1.40 0.00 0.03 -0.04 7.38 5.97 2jogA1 PHE 96 HZ -0.24 0.04 0.03 -0.04 7.32 7.11 2jogA1 ASP 97 H 0.15 0.19 -0.61 -0.55 8.40 7.58 2jogA1 ASP 97 HA 0.04 0.12 0.69 -0.75 4.63 4.73 2jogA1 ASP 97 HB2 0.10 0.12 0.12 -0.04 2.71 3.02 2jogA1 ASP 97 HB3 0.07 0.06 0.09 -0.04 2.70 2.88 2jogA1 LEU 98 H -0.08 0.29 -0.14 -0.55 8.37 7.90 2jogA1 LEU 98 HA -0.15 0.11 0.52 -0.75 4.35 4.08 2jogA1 LEU 98 HB2 0.03 0.01 0.04 -0.04 1.64 1.67 2jogA1 LEU 98 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 2jogA1 LEU 98 HG 0.18 -0.03 -0.05 -0.04 1.64 1.70 2jogA1 LEU 98 HD13 0.36 -0.02 -0.08 -0.04 0.93 1.15 2jogA1 LEU 98 HD23 -0.17 0.01 0.04 -0.04 0.89 0.73 2jogA1 MET 99 H -0.35 0.43 -0.18 -0.55 8.47 7.83 2jogA1 MET 99 HA -0.15 0.06 0.41 -0.75 4.52 4.09 2jogA1 MET 99 HB2 -0.28 0.10 0.05 -0.04 2.15 1.99 2jogA1 MET 99 HB3 -0.24 -0.01 -0.03 -0.04 2.03 1.71 2jogA1 MET 99 HG2 -1.15 0.19 -0.01 -0.04 2.63 1.62 2jogA1 MET 99 HG3 -0.64 0.02 -0.05 -0.04 2.56 1.86 2jogA1 MET 99 HE3 -0.89 -0.01 -0.28 -0.04 2.10 0.87 2jogA1 LYS 100 H -0.14 0.23 -0.27 -0.55 8.42 7.68 2jogA1 LYS 100 HA -0.09 0.06 0.40 -0.75 4.32 3.93 2jogA1 LYS 100 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 2jogA1 LYS 100 HB3 -0.09 0.10 0.05 -0.04 1.79 1.81 2jogA1 LYS 100 HG2 0.00 0.10 -0.05 -0.04 1.46 1.47 2jogA1 LYS 100 HG3 -0.12 -0.02 -0.22 -0.04 1.46 1.06 2jogA1 LYS 100 HD2 -0.06 -0.07 0.08 -0.04 1.69 1.60 2jogA1 LYS 100 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2jogA1 LYS 100 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2jogA1 LYS 100 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2jogA1 LEU 101 H -0.27 0.35 -0.35 -0.55 8.37 7.55 2jogA1 LEU 101 HA -1.03 0.03 0.29 -0.75 4.35 2.88 2jogA1 LEU 101 HB2 -0.42 0.17 0.12 -0.04 1.64 1.46 2jogA1 LEU 101 HB3 -0.54 0.08 0.09 -0.04 1.64 1.23 2jogA1 LEU 101 HG -0.68 -0.04 -0.08 -0.04 1.64 0.81 2jogA1 LEU 101 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 2jogA1 LEU 101 HD23 -0.64 -0.00 -0.34 -0.04 0.89 -0.13 2jogA1 PHE 102 H -0.24 0.39 -0.33 -0.55 8.34 7.61 2jogA1 PHE 102 HA -0.17 0.10 0.32 -0.75 4.62 4.11 2jogA1 PHE 102 HB2 -0.14 0.11 0.08 -0.04 3.15 3.16 2jogA1 PHE 102 HB3 -0.09 -0.04 -0.06 -0.04 3.06 2.83 2jogA1 PHE 102 HD2 -0.39 0.15 -0.01 -0.04 7.28 6.99 2jogA1 PHE 102 HE2 -0.45 -0.03 -0.08 -0.04 7.38 6.78 2jogA1 PHE 102 HZ 0.09 -0.04 -0.07 -0.04 7.32 7.26 2jogA1 GLU 103 H -0.04 0.27 -0.54 -0.55 8.60 7.75 2jogA1 GLU 103 HA 0.02 -0.02 0.34 -0.75 4.29 3.88 2jogA1 GLU 103 HB2 -0.06 0.21 0.20 -0.04 2.09 2.39 2jogA1 GLU 103 HB3 -0.02 -0.05 -0.04 -0.04 1.99 1.84 2jogA1 GLU 103 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2jogA1 GLU 103 HG3 -0.02 0.17 0.01 -0.04 2.34 2.46 2jogA1 VAL 104 H -0.15 0.48 -0.13 -0.55 8.24 7.89 2jogA1 VAL 104 HA -0.00 0.04 0.49 -0.75 4.13 3.91 2jogA1 VAL 104 HB -0.29 0.06 0.02 -0.04 2.12 1.86 2jogA1 VAL 104 HG13 0.17 0.01 -0.13 -0.04 0.97 0.98 2jogA1 VAL 104 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2jogA1 GLY 105 H -0.07 0.64 -0.08 -0.55 8.43 8.37 2jogA1 GLY 105 HA2 0.05 0.41 2.16 -0.51 4.01 6.13 2jogA1 GLY 105 HA3 0.16 -0.00 0.21 -0.51 4.01 3.87 2jogA1 GLY 106 H 0.13 0.33 -0.42 -0.55 8.43 7.91 2jogA1 GLY 106 HA2 0.10 0.18 0.29 -0.51 4.01 4.07 2jogA1 GLY 106 HA3 0.09 0.16 0.78 -0.51 4.01 4.53 2jogA1 SER 107 H 0.06 0.06 0.08 -0.55 8.46 8.12 2jogA1 SER 107 HA 0.05 0.15 0.45 -0.75 4.49 4.39 2jogA1 SER 107 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 2jogA1 SER 107 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2jogA1 PRO 108 HA 0.22 0.38 0.45 -0.51 4.44 4.98 2jogA1 PRO 108 HB2 -0.10 0.03 0.00 -0.04 2.28 2.18 2jogA1 PRO 108 HB3 -0.06 0.07 0.08 -0.04 2.02 2.07 2jogA1 PRO 108 HG2 -0.19 -0.04 0.01 -0.04 2.03 1.77 2jogA1 PRO 108 HG3 -0.67 0.03 0.04 -0.04 2.03 1.39 2jogA1 PRO 108 HD2 -0.12 -0.00 0.20 -0.04 3.68 3.72 2jogA1 PRO 108 HD3 -0.21 0.27 0.21 -0.04 3.65 3.88 2jogA1 ALA 109 H -0.13 0.04 -0.41 -0.55 8.40 7.35 2jogA1 ALA 109 HA -0.89 0.11 0.36 -0.75 4.34 3.16 2jogA1 ALA 109 HB3 -0.10 -0.01 0.01 -0.04 1.41 1.27 2jogA1 ASN 110 H -0.11 0.21 -0.43 -0.55 8.53 7.66 2jogA1 ASN 110 HA -0.12 0.19 0.69 -0.75 4.76 4.77 2jogA1 ASN 110 HB2 -0.05 -0.01 0.12 -0.04 2.88 2.91 2jogA1 ASN 110 HB3 -0.06 -0.05 -0.19 -0.04 2.79 2.44 2jogA1 ASN 110 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 2jogA1 ASN 110 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.59 2jogA1 THR 111 H -0.07 0.07 -0.18 -0.55 8.28 7.54 2jogA1 THR 111 HA -0.07 0.12 0.91 -0.75 4.39 4.60 2jogA1 THR 111 HB 0.11 -0.03 -0.31 -0.04 4.32 4.05 2jogA1 THR 111 HG23 -0.29 0.06 -0.17 -0.04 1.22 0.78 2jogA1 ARG 112 H -0.09 0.14 0.14 -0.55 8.46 8.09 2jogA1 ARG 112 HA 0.05 0.27 0.79 -0.75 4.34 4.70 2jogA1 ARG 112 HB2 0.03 -0.05 0.24 -0.04 1.90 2.08 2jogA1 ARG 112 HB3 0.14 0.08 0.16 -0.04 1.80 2.13 2jogA1 ARG 112 HG2 0.02 -0.03 0.00 -0.04 1.67 1.62 2jogA1 ARG 112 HG3 -0.01 -0.06 0.16 -0.04 1.67 1.71 2jogA1 ARG 112 HD2 0.03 -0.10 0.05 -0.04 3.22 3.16 2jogA1 ARG 112 HD3 0.06 0.24 -0.01 -0.04 3.22 3.47 2jogA1 TYR 113 H 0.23 0.49 0.45 -0.55 8.29 8.92 2jogA1 TYR 113 HA 0.06 0.19 1.04 -0.75 4.56 5.10 2jogA1 TYR 113 HB2 0.26 -0.01 0.09 -0.04 3.06 3.35 2jogA1 TYR 113 HB3 0.12 -0.06 0.00 -0.04 2.98 3.00 2jogA1 TYR 113 HD2 0.02 0.05 -0.12 -0.04 7.15 7.07 2jogA1 TYR 113 HE2 0.03 0.01 -0.29 -0.04 6.85 6.56 2jogA1 LEU 114 H 0.13 0.58 0.28 -0.55 8.37 8.81 2jogA1 LEU 114 HA 0.32 0.29 0.90 -0.75 4.35 5.10 2jogA1 LEU 114 HB2 0.14 -0.02 -0.39 -0.04 1.64 1.34 2jogA1 LEU 114 HB3 0.07 -0.10 -0.07 -0.04 1.64 1.49 2jogA1 LEU 114 HG 0.11 -0.01 -0.12 -0.04 1.64 1.59 2jogA1 LEU 114 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 2jogA1 LEU 114 HD23 0.18 0.04 -0.27 -0.04 0.89 0.81 2jogA1 PHE 115 H 0.44 0.67 0.33 -0.55 8.34 9.23 2jogA1 PHE 115 HA 0.12 0.17 0.89 -0.75 4.62 5.04 2jogA1 PHE 115 HB2 0.06 0.00 0.23 -0.04 3.15 3.41 2jogA1 PHE 115 HB3 0.44 -0.12 0.06 -0.04 3.06 3.40 2jogA1 PHE 115 HD2 0.05 0.08 -0.06 -0.04 7.28 7.30 2jogA1 PHE 115 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 2jogA1 PHE 115 HZ -0.15 0.01 -0.08 -0.04 7.32 7.06 2jogA1 LEU 116 H 0.21 0.41 0.17 -0.55 8.37 8.62 2jogA1 LEU 116 HA 0.13 0.18 0.55 -0.75 4.35 4.46 2jogA1 LEU 116 HB2 0.11 -0.06 0.07 -0.04 1.64 1.72 2jogA1 LEU 116 HB3 0.11 0.01 0.11 -0.04 1.64 1.83 2jogA1 LEU 116 HG 0.05 0.21 0.01 -0.04 1.64 1.87 2jogA1 LEU 116 HD13 0.02 -0.06 -0.13 -0.04 0.93 0.72 2jogA1 LEU 116 HD23 0.05 0.06 -0.13 -0.04 0.89 0.82 2jogA1 GLY 117 H 0.41 -0.02 -0.37 -0.55 8.43 7.90 2jogA1 GLY 117 HA2 -1.08 -0.02 0.26 -0.51 4.01 2.67 2jogA1 GLY 117 HA3 -0.44 0.15 0.52 -0.51 4.01 3.73 2jogA1 ASP 118 H -0.72 0.06 0.17 -0.55 8.40 7.37 2jogA1 ASP 118 HA -0.44 -0.05 0.42 -0.75 4.63 3.80 2jogA1 ASP 118 HB2 -0.08 0.18 -0.29 -0.04 2.71 2.49 2jogA1 ASP 118 HB3 -0.49 -0.06 0.28 -0.04 2.70 2.39 2jogA1 TYR 119 H -0.55 0.10 0.05 -0.55 8.29 7.33 2jogA1 TYR 119 HA -0.06 0.14 0.88 -0.75 4.56 4.77 2jogA1 TYR 119 HB2 -0.09 0.01 -0.07 -0.04 3.06 2.87 2jogA1 TYR 119 HB3 -0.01 0.03 0.00 -0.04 2.98 2.96 2jogA1 TYR 119 HD2 0.03 0.03 -0.22 -0.04 7.15 6.96 2jogA1 TYR 119 HE2 0.12 0.06 -0.08 -0.04 6.85 6.90 2jogA1 VAL 120 H -0.26 -0.00 0.06 -0.55 8.24 7.49 2jogA1 VAL 120 HA -0.09 0.17 0.93 -0.75 4.13 4.39 2jogA1 VAL 120 HB -1.25 -0.10 0.13 -0.04 2.12 0.86 2jogA1 VAL 120 HG13 -0.37 0.02 -0.14 -0.04 0.97 0.44 2jogA1 VAL 120 HG23 -0.51 0.01 -0.14 -0.04 0.95 0.26 2jogA1 ASP 121 H -0.11 0.06 0.06 -0.55 8.40 7.86 2jogA1 ASP 121 HA -0.11 -0.07 0.34 -0.75 4.63 4.03 2jogA1 ASP 121 HB2 -0.42 0.35 0.24 -0.04 2.71 2.83 2jogA1 ASP 121 HB3 -1.18 0.02 0.10 -0.04 2.70 1.60 2jogA1 ARG 122 H -0.11 0.05 0.06 -0.55 8.46 7.91 2jogA1 ARG 122 HA -0.06 0.03 0.39 -0.75 4.34 3.94 2jogA1 ARG 122 HB2 -0.26 0.31 0.00 -0.04 1.90 1.91 2jogA1 ARG 122 HB3 -0.20 0.05 0.06 -0.04 1.80 1.67 2jogA1 ARG 122 HG2 -1.24 0.03 -0.05 -0.04 1.67 0.37 2jogA1 ARG 122 HG3 -0.28 0.01 0.03 -0.04 1.67 1.38 2jogA1 ARG 122 HD2 -0.23 -0.07 -0.02 -0.04 3.22 2.87 2jogA1 ARG 122 HD3 -0.45 -0.01 -0.34 -0.04 3.22 2.38 2jogA1 GLY 123 H 0.07 0.63 -0.10 -0.55 8.43 8.48 2jogA1 GLY 123 HA2 0.07 0.45 2.22 -0.51 4.01 6.24 2jogA1 GLY 123 HA3 0.15 0.28 0.20 -0.51 4.01 4.13 2jogA1 TYR 124 H -0.11 0.28 0.12 -0.55 8.29 8.03 2jogA1 TYR 124 HA -0.25 0.07 0.54 -0.75 4.56 4.16 2jogA1 TYR 124 HB2 -0.86 0.07 0.12 -0.04 3.06 2.35 2jogA1 TYR 124 HB3 -0.94 0.03 0.20 -0.04 2.98 2.23 2jogA1 TYR 124 HD2 -0.77 -0.03 -0.20 -0.04 7.15 6.11 2jogA1 TYR 124 HE2 -0.60 0.04 0.00 -0.04 6.85 6.25 2jogA1 PHE 125 H 0.11 0.18 -0.80 -0.55 8.34 7.29 2jogA1 PHE 125 HA 0.11 0.20 0.84 -0.75 4.62 5.02 2jogA1 PHE 125 HB2 0.28 0.18 0.23 -0.04 3.15 3.80 2jogA1 PHE 125 HB3 0.19 -0.06 0.20 -0.04 3.06 3.35 2jogA1 PHE 125 HD2 0.23 -0.01 0.03 -0.04 7.28 7.49 2jogA1 PHE 125 HE2 0.15 0.08 -0.02 -0.04 7.38 7.55 2jogA1 PHE 125 HZ 0.41 0.09 -0.04 -0.04 7.32 7.73 2jogA1 SER 126 H 0.19 0.29 -0.08 -0.55 8.46 8.31 2jogA1 SER 126 HA 0.21 0.14 0.58 -0.75 4.49 4.66 2jogA1 SER 126 HB2 0.62 0.04 0.10 -0.04 3.95 4.66 2jogA1 SER 126 HB3 0.14 -0.03 0.14 -0.04 3.93 4.15 2jogA1 ILE 127 H 0.19 0.17 -0.17 -0.55 8.25 7.88 2jogA1 ILE 127 HA 0.10 0.07 0.36 -0.75 4.18 3.95 2jogA1 ILE 127 HB 0.01 0.01 0.02 -0.04 1.89 1.89 2jogA1 ILE 127 HG12 0.03 0.07 -0.07 -0.04 1.49 1.48 2jogA1 ILE 127 HG13 -0.05 0.00 -0.16 -0.04 1.21 0.96 2jogA1 ILE 127 HG23 0.09 0.04 -0.11 -0.04 0.93 0.91 2jogA1 ILE 127 HD13 -0.20 -0.01 -0.02 -0.04 0.88 0.61 2jogA1 GLU 128 H 0.09 0.13 -0.38 -0.55 8.60 7.89 2jogA1 GLU 128 HA -0.17 0.07 0.39 -0.75 4.29 3.83 2jogA1 GLU 128 HB2 -0.11 0.13 0.10 -0.04 2.09 2.17 2jogA1 GLU 128 HB3 -1.17 0.04 -0.01 -0.04 1.99 0.81 2jogA1 GLU 128 HG2 -0.36 0.13 0.02 -0.04 2.34 2.09 2jogA1 GLU 128 HG3 -0.15 -0.03 -0.02 -0.04 2.34 2.11 2jogA1 CYS 129 H 0.14 0.28 -0.32 -0.55 8.50 8.05 2jogA1 CYS 129 HA 0.33 0.10 0.42 -0.75 4.58 4.68 2jogA1 CYS 129 HB2 0.19 0.12 0.23 -0.04 2.97 3.46 2jogA1 CYS 129 HB3 0.16 -0.00 -0.03 -0.04 2.97 3.06 2jogA1 VAL 130 H 0.12 0.59 -0.03 -0.55 8.24 8.37 2jogA1 VAL 130 HA 0.18 0.07 0.36 -0.75 4.13 3.99 2jogA1 VAL 130 HB -0.53 0.02 -0.04 -0.04 2.12 1.53 2jogA1 VAL 130 HG13 0.20 0.03 -0.05 -0.04 0.97 1.11 2jogA1 VAL 130 HG23 -0.01 0.02 0.09 -0.04 0.95 1.01 2jogA1 LEU 131 H 0.01 0.56 -0.19 -0.55 8.37 8.20 2jogA1 LEU 131 HA -0.00 0.03 0.37 -0.75 4.35 3.99 2jogA1 LEU 131 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 2jogA1 LEU 131 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 2jogA1 LEU 131 HG -0.11 0.14 0.06 -0.04 1.64 1.70 2jogA1 LEU 131 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.70 2jogA1 LEU 131 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 2jogA1 TYR 132 H 0.17 0.48 -0.24 -0.55 8.29 8.16 2jogA1 TYR 132 HA 0.05 -0.00 0.39 -0.75 4.56 4.24 2jogA1 TYR 132 HB2 0.09 0.09 0.12 -0.04 3.06 3.32 2jogA1 TYR 132 HB3 0.23 0.05 0.07 -0.04 2.98 3.30 2jogA1 TYR 132 HD2 0.14 -0.01 -0.12 -0.04 7.15 7.11 2jogA1 TYR 132 HE2 -0.14 0.02 -0.04 -0.04 6.85 6.65 2jogA1 LEU 133 H 0.22 0.54 -0.28 -0.55 8.37 8.30 2jogA1 LEU 133 HA -0.08 0.06 0.39 -0.75 4.35 3.96 2jogA1 LEU 133 HB2 0.23 0.03 0.14 -0.04 1.64 2.00 2jogA1 LEU 133 HB3 -0.25 -0.02 -0.08 -0.04 1.64 1.26 2jogA1 LEU 133 HG -0.04 0.10 0.05 -0.04 1.64 1.71 2jogA1 LEU 133 HD13 -0.78 -0.05 -0.14 -0.04 0.93 -0.09 2jogA1 LEU 133 HD23 -0.76 -0.00 -0.07 -0.04 0.89 0.02 2jogA1 TRP 134 H 0.50 0.57 -0.23 -0.55 7.97 8.26 2jogA1 TRP 134 HA -0.04 0.08 0.42 -0.75 4.62 4.32 2jogA1 TRP 134 HB2 0.01 0.18 0.15 -0.04 3.23 3.52 2jogA1 TRP 134 HB3 0.01 0.01 -0.17 -0.04 3.23 3.03 2jogA1 TRP 134 HD1 0.03 0.13 0.15 -0.04 7.22 7.49 2jogA1 TRP 134 HE1 0.09 0.05 -0.04 -0.04 10.20 10.26 2jogA1 TRP 134 HE3 -0.03 0.06 0.02 -0.04 7.59 7.60 2jogA1 TRP 134 HZ2 0.41 0.04 -0.24 -0.04 7.44 7.61 2jogA1 TRP 134 HZ3 -0.00 -0.08 -0.08 -0.04 7.13 6.92 2jogA1 TRP 134 HH2 0.02 -0.04 -0.10 -0.04 7.19 7.04 2jogA1 ALA 135 H 0.13 0.54 -0.18 -0.55 8.40 8.36 2jogA1 ALA 135 HA 0.05 0.04 0.40 -0.75 4.34 4.08 2jogA1 ALA 135 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.33 2jogA1 LEU 136 H -0.17 0.46 -0.33 -0.55 8.37 7.78 2jogA1 LEU 136 HA -0.17 -0.01 0.41 -0.75 4.35 3.83 2jogA1 LEU 136 HB2 -0.37 0.27 0.15 -0.04 1.64 1.65 2jogA1 LEU 136 HB3 -0.13 0.08 -0.07 -0.04 1.64 1.48 2jogA1 LEU 136 HG -0.05 0.04 -0.01 -0.04 1.64 1.57 2jogA1 LEU 136 HD13 -0.21 -0.03 -0.01 -0.04 0.93 0.63 2jogA1 LEU 136 HD23 -0.51 -0.01 -0.04 -0.04 0.89 0.29 2jogA1 LYS 137 H -0.12 0.31 -0.45 -0.55 8.42 7.60 2jogA1 LYS 137 HA -0.13 0.13 0.34 -0.75 4.32 3.90 2jogA1 LYS 137 HB2 -0.26 -0.02 0.02 -0.04 1.87 1.57 2jogA1 LYS 137 HB3 -0.28 0.07 0.19 -0.04 1.79 1.73 2jogA1 LYS 137 HG2 -0.36 -0.05 -0.01 -0.04 1.46 1.00 2jogA1 LYS 137 HG3 -0.20 0.01 -0.36 -0.04 1.46 0.87 2jogA1 LYS 137 HD2 -0.16 -0.04 0.01 -0.04 1.69 1.46 2jogA1 LYS 137 HD3 -0.19 -0.00 0.17 -0.04 1.68 1.61 2jogA1 LYS 137 HE2 -0.20 -0.04 0.06 -0.04 2.99 2.77 2jogA1 LYS 137 HE3 -0.19 -0.06 0.06 -0.04 2.99 2.76 2jogA1 ILE 138 H -0.09 0.38 -0.20 -0.55 8.25 7.79 2jogA1 ILE 138 HA -0.08 0.08 0.44 -0.75 4.18 3.87 2jogA1 ILE 138 HB 0.02 0.03 0.11 -0.04 1.89 2.01 2jogA1 ILE 138 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 2jogA1 ILE 138 HG13 -0.02 0.16 0.04 -0.04 1.21 1.35 2jogA1 ILE 138 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2jogA1 ILE 138 HD13 0.12 -0.05 -0.09 -0.04 0.88 0.82 2jogA1 LEU 139 H -0.17 0.29 -0.31 -0.55 8.37 7.64 2jogA1 LEU 139 HA -0.28 0.05 0.56 -0.75 4.35 3.93 2jogA1 LEU 139 HB2 -0.30 -0.01 0.13 -0.04 1.64 1.42 2jogA1 LEU 139 HB3 -0.55 0.05 0.11 -0.04 1.64 1.21 2jogA1 LEU 139 HG -1.88 0.03 -0.11 -0.04 1.64 -0.36 2jogA1 LEU 139 HD13 -0.28 -0.01 0.11 -0.04 0.93 0.71 2jogA1 LEU 139 HD23 -0.22 -0.02 0.01 -0.04 0.89 0.62 2jogA1 TYR 140 H -0.17 0.46 -0.24 -0.55 8.29 7.80 2jogA1 TYR 140 HA -0.07 0.16 0.86 -0.75 4.56 4.75 2jogA1 TYR 140 HB2 -0.08 0.07 0.19 -0.04 3.06 3.19 2jogA1 TYR 140 HB3 -0.06 -0.07 0.13 -0.04 2.98 2.94 2jogA1 TYR 140 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.05 2jogA1 TYR 140 HE2 -0.06 -0.08 -0.04 -0.04 6.85 6.63 2jogA1 PRO 141 HA -0.19 0.18 0.59 -0.51 4.44 4.50 2jogA1 PRO 141 HB2 -0.08 -0.07 0.07 -0.04 2.28 2.16 2jogA1 PRO 141 HB3 -0.10 0.12 0.17 -0.04 2.02 2.16 2jogA1 PRO 141 HG2 -0.05 -0.08 -0.04 -0.04 2.03 1.83 2jogA1 PRO 141 HG3 -0.06 0.06 0.05 -0.04 2.03 2.03 2jogA1 PRO 141 HD2 -0.06 0.10 -0.18 -0.04 3.68 3.50 2jogA1 PRO 141 HD3 -0.11 0.16 -0.72 -0.04 3.65 2.94 2jogA1 LYS 142 H -0.06 0.05 -0.62 -0.55 8.42 7.24 2jogA1 LYS 142 HA -0.09 0.21 0.78 -0.75 4.32 4.47 2jogA1 LYS 142 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 2jogA1 LYS 142 HB3 0.04 -0.02 0.10 -0.04 1.79 1.86 2jogA1 LYS 142 HG2 0.02 0.03 -0.07 -0.04 1.46 1.40 2jogA1 LYS 142 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.20 2jogA1 LYS 142 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2jogA1 LYS 142 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2jogA1 LYS 142 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2jogA1 LYS 142 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 2jogA1 THR 143 H -0.17 0.25 -0.17 -0.55 8.28 7.64 2jogA1 THR 143 HA 0.02 0.15 0.78 -0.75 4.39 4.59 2jogA1 THR 143 HB -0.02 -0.01 -0.08 -0.04 4.32 4.17 2jogA1 THR 143 HG23 -0.00 -0.02 -0.27 -0.04 1.22 0.89 2jogA1 LEU 144 H -0.28 0.29 0.20 -0.55 8.37 8.04 2jogA1 LEU 144 HA 0.07 0.18 1.09 -0.75 4.35 4.94 2jogA1 LEU 144 HB2 0.06 0.00 -0.01 -0.04 1.64 1.65 2jogA1 LEU 144 HB3 -0.07 0.05 0.07 -0.04 1.64 1.65 2jogA1 LEU 144 HG 0.18 0.03 -0.12 -0.04 1.64 1.68 2jogA1 LEU 144 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.95 2jogA1 LEU 144 HD23 -0.11 -0.05 -0.31 -0.04 0.89 0.38 2jogA1 PHE 145 H 0.24 0.68 0.27 -0.55 8.34 8.98 2jogA1 PHE 145 HA 0.01 0.21 0.96 -0.75 4.62 5.05 2jogA1 PHE 145 HB2 0.07 -0.03 0.07 -0.04 3.15 3.22 2jogA1 PHE 145 HB3 0.04 0.01 -0.04 -0.04 3.06 3.02 2jogA1 PHE 145 HD2 0.04 0.08 -0.13 -0.04 7.28 7.22 2jogA1 PHE 145 HE2 0.03 0.02 -0.19 -0.04 7.38 7.19 2jogA1 PHE 145 HZ 0.03 0.01 -0.19 -0.04 7.32 7.13 2jogA1 LEU 146 H 0.08 0.29 0.14 -0.55 8.37 8.33 2jogA1 LEU 146 HA 0.21 0.02 0.99 -0.75 4.35 4.82 2jogA1 LEU 146 HB2 -0.22 0.05 0.04 -0.04 1.64 1.46 2jogA1 LEU 146 HB3 -0.09 -0.04 -0.05 -0.04 1.64 1.42 2jogA1 LEU 146 HG -0.17 0.01 -0.47 -0.04 1.64 0.96 2jogA1 LEU 146 HD13 -0.54 0.03 -0.18 -0.04 0.93 0.20 2jogA1 LEU 146 HD23 -0.56 0.00 -0.10 -0.04 0.89 0.20 2jogA1 LEU 147 H 0.29 0.22 0.06 -0.55 8.37 8.39 2jogA1 LEU 147 HA 0.05 0.26 0.81 -0.75 4.35 4.71 2jogA1 LEU 147 HB2 0.12 0.24 0.04 -0.04 1.64 2.00 2jogA1 LEU 147 HB3 0.03 0.10 -0.27 -0.04 1.64 1.46 2jogA1 LEU 147 HG 0.02 0.07 -0.46 -0.04 1.64 1.23 2jogA1 LEU 147 HD13 0.06 0.00 -0.37 -0.04 0.93 0.59 2jogA1 LEU 147 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.59 2jogA1 ARG 148 H -0.03 0.86 0.18 -0.55 8.46 8.91 2jogA1 ARG 148 HA -0.20 -0.11 0.70 -0.75 4.34 3.98 2jogA1 ARG 148 HB2 -0.04 0.10 -0.01 -0.04 1.90 1.91 2jogA1 ARG 148 HB3 -0.08 0.04 0.03 -0.04 1.80 1.75 2jogA1 ARG 148 HG2 -0.13 -0.03 0.04 -0.04 1.67 1.51 2jogA1 ARG 148 HG3 -0.08 -0.14 0.15 -0.04 1.67 1.56 2jogA1 ARG 148 HD2 0.01 0.23 0.04 -0.04 3.22 3.47 2jogA1 ARG 148 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2jogA1 GLY 149 H -0.40 -0.00 0.32 -0.55 8.43 7.79 2jogA1 GLY 149 HA2 -0.50 0.44 0.78 -0.51 4.01 4.22 2jogA1 GLY 149 HA3 -0.93 -0.22 0.48 -0.51 4.01 2.83 2jogA1 ASN 150 H -0.93 0.32 0.23 -0.55 8.53 7.60 2jogA1 ASN 150 HA -0.31 0.15 0.33 -0.75 4.76 4.18 2jogA1 ASN 150 HB2 -1.77 -0.00 0.02 -0.04 2.88 1.09 2jogA1 ASN 150 HB3 -1.05 0.38 0.05 -0.04 2.79 2.13 2jogA1 ASN 150 HD21 -2.28 0.02 -0.07 -0.04 7.03 4.66 2jogA1 ASN 150 HD22 -0.34 -0.04 -0.04 -0.04 7.74 7.28 2jogA1 HIS 151 H -0.27 -0.06 -0.50 -0.55 8.41 7.03 2jogA1 HIS 151 HA -0.05 0.17 0.60 -0.75 4.63 4.60 2jogA1 HIS 151 HB2 -0.31 -0.14 0.10 -0.04 3.26 2.87 2jogA1 HIS 151 HB3 -0.25 -0.05 0.01 -0.04 3.20 2.86 2jogA1 HIS 151 HD2 -0.09 0.00 -0.01 -0.04 6.97 6.83 2jogA1 HIS 151 HE1 -0.16 -0.01 -0.02 -0.04 7.75 7.52 2jogA1 GLU 152 H -0.21 0.41 -0.23 -0.55 8.60 8.02 2jogA1 GLU 152 HA -0.09 -0.01 0.53 -0.75 4.29 3.97 2jogA1 GLU 152 HB2 -0.22 0.21 0.36 -0.04 2.09 2.40 2jogA1 GLU 152 HB3 -0.07 0.16 0.24 -0.04 1.99 2.28 2jogA1 GLU 152 HG2 -0.42 0.16 0.19 -0.04 2.34 2.22 2jogA1 GLU 152 HG3 -0.97 0.04 0.08 -0.04 2.34 1.46 2jogA1 CYS 153 H 0.13 0.55 0.10 -0.55 8.50 8.73 2jogA1 CYS 153 HA 0.19 0.27 0.69 -0.75 4.58 4.98 2jogA1 CYS 153 HB2 0.39 -0.29 0.13 -0.04 2.97 3.16 2jogA1 CYS 153 HB3 0.25 0.26 -0.02 -0.04 2.97 3.41 2jogA1 ARG 154 H 0.22 0.22 0.18 -0.55 8.46 8.52 2jogA1 ARG 154 HA 0.22 0.17 0.75 -0.75 4.34 4.72 2jogA1 ARG 154 HB2 0.16 0.00 0.15 -0.04 1.90 2.17 2jogA1 ARG 154 HB3 0.17 0.04 -0.01 -0.04 1.80 1.96 2jogA1 ARG 154 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.58 2jogA1 ARG 154 HG3 0.04 -0.00 -0.11 -0.04 1.67 1.55 2jogA1 ARG 154 HD2 0.08 0.01 0.01 -0.04 3.22 3.28 2jogA1 ARG 154 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 2jogA1 HIS 155 H 0.35 0.15 0.12 -0.55 8.41 8.49 2jogA1 HIS 155 HA 0.12 0.11 0.38 -0.75 4.63 4.48 2jogA1 HIS 155 HB2 0.07 0.07 0.06 -0.04 3.26 3.42 2jogA1 HIS 155 HB3 0.08 0.03 0.13 -0.04 3.20 3.41 2jogA1 HIS 155 HD2 0.13 -0.10 0.08 -0.04 6.97 7.03 2jogA1 HIS 155 HE1 0.23 0.07 -0.06 -0.04 7.75 7.95 2jogA1 LEU 156 H -0.62 0.07 -0.36 -0.55 8.37 6.91 2jogA1 LEU 156 HA -0.06 0.14 0.48 -0.75 4.35 4.16 2jogA1 LEU 156 HB2 -0.11 -0.00 0.03 -0.04 1.64 1.51 2jogA1 LEU 156 HB3 0.30 -0.02 -0.02 -0.04 1.64 1.86 2jogA1 LEU 156 HG -0.50 0.04 0.00 -0.04 1.64 1.15 2jogA1 LEU 156 HD13 0.07 0.05 0.02 -0.04 0.93 1.03 2jogA1 LEU 156 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 2jogA1 THR 157 H 0.19 0.22 -0.30 -0.55 8.28 7.83 2jogA1 THR 157 HA 0.42 -0.10 0.39 -0.75 4.39 4.35 2jogA1 THR 157 HB 0.79 -0.16 0.04 -0.04 4.32 4.94 2jogA1 THR 157 HG23 0.35 0.01 0.14 -0.04 1.22 1.68 2jogA1 GLU 158 H 0.21 0.48 -0.43 -0.55 8.60 8.31 2jogA1 GLU 158 HA 0.03 -0.04 0.47 -0.75 4.29 4.00 2jogA1 GLU 158 HB2 0.16 0.10 0.08 -0.04 2.09 2.40 2jogA1 GLU 158 HB3 0.12 0.09 0.00 -0.04 1.99 2.16 2jogA1 GLU 158 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 2jogA1 GLU 158 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 2jogA1 TYR 159 H 0.18 0.24 -0.19 -0.55 8.29 7.97 2jogA1 TYR 159 HA -0.05 0.07 0.57 -0.75 4.56 4.40 2jogA1 TYR 159 HB2 -0.07 0.02 0.16 -0.04 3.06 3.12 2jogA1 TYR 159 HB3 -0.28 0.01 0.21 -0.04 2.98 2.88 2jogA1 TYR 159 HD2 -0.26 0.01 0.06 -0.04 7.15 6.91 2jogA1 TYR 159 HE2 -0.10 -0.00 0.01 -0.04 6.85 6.71 2jogA1 PHE 160 H 0.14 0.55 0.03 -0.55 8.34 8.50 2jogA1 PHE 160 HA -0.17 0.13 0.48 -0.75 4.62 4.30 2jogA1 PHE 160 HB2 0.12 0.05 0.13 -0.04 3.15 3.41 2jogA1 PHE 160 HB3 0.06 -0.31 0.24 -0.04 3.06 3.01 2jogA1 PHE 160 HD2 0.05 0.03 -0.04 -0.04 7.28 7.27 2jogA1 PHE 160 HE2 0.05 0.03 0.00 -0.04 7.38 7.43 2jogA1 PHE 160 HZ 0.25 0.07 -0.01 -0.04 7.32 7.59 2jogA1 THR 161 H 0.22 0.08 0.14 -0.55 8.28 8.18 2jogA1 THR 161 HA 0.02 0.26 0.67 -0.75 4.39 4.60 2jogA1 THR 161 HB -0.21 0.03 0.14 -0.04 4.32 4.23 2jogA1 THR 161 HG23 -0.09 0.02 0.03 -0.04 1.22 1.14 2jogA1 PHE 162 H 0.29 0.14 -0.41 -0.55 8.34 7.81 2jogA1 PHE 162 HA 0.00 0.05 0.48 -0.75 4.62 4.40 2jogA1 PHE 162 HB2 0.10 -0.09 0.13 -0.04 3.15 3.24 2jogA1 PHE 162 HB3 0.14 0.14 0.17 -0.04 3.06 3.47 2jogA1 PHE 162 HD2 0.18 0.01 0.02 -0.04 7.28 7.44 2jogA1 PHE 162 HE2 0.10 -0.00 -0.14 -0.04 7.38 7.29 2jogA1 PHE 162 HZ 0.11 0.06 -0.10 -0.04 7.32 7.34 2jogA1 LYS 163 H 0.06 0.56 -0.00 -0.55 8.42 8.49 2jogA1 LYS 163 HA -0.68 -0.02 0.33 -0.75 4.32 3.20 2jogA1 LYS 163 HB2 -0.32 0.13 -0.07 -0.04 1.87 1.57 2jogA1 LYS 163 HB3 -0.23 0.10 0.05 -0.04 1.79 1.67 2jogA1 LYS 163 HG2 -0.65 -0.07 -0.10 -0.04 1.46 0.60 2jogA1 LYS 163 HG3 -1.72 -0.04 -0.05 -0.04 1.46 -0.40 2jogA1 LYS 163 HD2 -0.19 0.08 0.00 -0.04 1.69 1.54 2jogA1 LYS 163 HD3 -0.21 0.03 -0.07 -0.04 1.68 1.38 2jogA1 LYS 163 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.75 2jogA1 LYS 163 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.90 2jogA1 GLN 164 H -0.12 0.23 -0.28 -0.55 8.47 7.75 2jogA1 GLN 164 HA -0.19 0.06 0.31 -0.75 4.36 3.79 2jogA1 GLN 164 HB2 -0.07 0.07 0.06 -0.04 2.15 2.17 2jogA1 GLN 164 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.96 2jogA1 GLN 164 HG2 0.06 0.07 -0.09 -0.04 2.40 2.39 2jogA1 GLN 164 HG3 -0.36 -0.02 -0.26 -0.04 2.39 1.71 2jogA1 GLN 164 HE21 -0.11 0.08 -0.04 -0.04 6.97 6.86 2jogA1 GLN 164 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.55 2jogA1 GLU 165 H -0.18 0.26 -0.57 -0.55 8.60 7.57 2jogA1 GLU 165 HA -0.64 0.11 0.43 -0.75 4.29 3.43 2jogA1 GLU 165 HB2 -0.07 0.19 0.19 -0.04 2.09 2.37 2jogA1 GLU 165 HB3 -0.18 0.05 0.23 -0.04 1.99 2.05 2jogA1 GLU 165 HG2 -0.17 -0.06 -0.16 -0.04 2.34 1.90 2jogA1 GLU 165 HG3 -0.21 0.13 0.05 -0.04 2.34 2.26 2jogA1 CYS 166 H -0.34 0.60 -0.03 -0.55 8.50 8.18 2jogA1 CYS 166 HA -0.12 -0.02 0.39 -0.75 4.58 4.07 2jogA1 CYS 166 HB2 -0.30 0.17 0.12 -0.04 2.97 2.92 2jogA1 CYS 166 HB3 -0.14 -0.06 0.02 -0.04 2.97 2.74 2jogA1 LYS 167 H -0.24 0.44 -0.46 -0.55 8.42 7.61 2jogA1 LYS 167 HA -0.10 -0.11 0.24 -0.75 4.32 3.60 2jogA1 LYS 167 HB2 -0.12 -0.10 -0.01 -0.04 1.87 1.60 2jogA1 LYS 167 HB3 -0.19 0.07 -0.01 -0.04 1.79 1.61 2jogA1 LYS 167 HG2 -0.21 0.27 0.07 -0.04 1.46 1.55 2jogA1 LYS 167 HG3 -0.16 0.06 -0.51 -0.04 1.46 0.81 2jogA1 LYS 167 HD2 -0.13 -0.08 -0.07 -0.04 1.69 1.38 2jogA1 LYS 167 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 2jogA1 LYS 167 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.83 2jogA1 LYS 167 HE3 -0.09 0.06 -0.08 -0.04 2.99 2.84 2jogA1 ILE 168 H -0.29 0.33 -0.24 -0.55 8.25 7.51 2jogA1 ILE 168 HA -0.21 0.07 0.52 -0.75 4.18 3.81 2jogA1 ILE 168 HB -0.61 -0.02 0.20 -0.04 1.89 1.42 2jogA1 ILE 168 HG12 -0.37 0.16 0.07 -0.04 1.49 1.30 2jogA1 ILE 168 HG13 -0.70 -0.06 -0.03 -0.04 1.21 0.37 2jogA1 ILE 168 HG23 -0.40 -0.01 -0.10 -0.04 0.93 0.38 2jogA1 ILE 168 HD13 -0.20 -0.00 -0.00 -0.04 0.88 0.63 2jogA1 LYS 169 H -0.22 0.57 -0.04 -0.55 8.42 8.18 2jogA1 LYS 169 HA -0.23 0.15 0.66 -0.75 4.32 4.14 2jogA1 LYS 169 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.86 2jogA1 LYS 169 HB3 -0.18 -0.07 -0.02 -0.04 1.79 1.47 2jogA1 LYS 169 HG2 -0.13 0.05 0.01 -0.04 1.46 1.35 2jogA1 LYS 169 HG3 -0.25 0.02 -0.01 -0.04 1.46 1.18 2jogA1 LYS 169 HD2 -0.09 -0.10 -0.06 -0.04 1.69 1.40 2jogA1 LYS 169 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.55 2jogA1 LYS 169 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 2jogA1 LYS 169 HE3 -0.20 0.05 0.04 -0.04 2.99 2.83 2jogA1 TYR 170 H 0.00 0.28 -0.13 -0.55 8.29 7.89 2jogA1 TYR 170 HA -0.08 0.19 0.91 -0.75 4.56 4.83 2jogA1 TYR 170 HB2 -0.11 0.05 0.29 -0.04 3.06 3.25 2jogA1 TYR 170 HB3 -0.08 -0.14 0.19 -0.04 2.98 2.92 2jogA1 TYR 170 HD2 -0.08 -0.06 -0.03 -0.04 7.15 6.93 2jogA1 TYR 170 HE2 -0.05 -0.00 -0.17 -0.04 6.85 6.58 2jogA1 SER 171 H 0.10 0.06 0.26 -0.55 8.46 8.34 2jogA1 SER 171 HA -0.03 0.29 0.58 -0.75 4.49 4.57 2jogA1 SER 171 HB2 -0.01 -0.04 0.22 -0.04 3.95 4.07 2jogA1 SER 171 HB3 0.00 0.27 -0.19 -0.04 3.93 3.97 2jogA1 GLU 172 H -0.02 0.29 0.16 -0.55 8.60 8.48 2jogA1 GLU 172 HA 0.03 0.09 0.41 -0.75 4.29 4.06 2jogA1 GLU 172 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 2jogA1 GLU 172 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2jogA1 GLU 172 HG2 0.09 -0.04 -0.00 -0.04 2.34 2.34 2jogA1 GLU 172 HG3 0.10 0.00 0.06 -0.04 2.34 2.46 2jogA1 ARG 173 H -0.01 0.09 -0.31 -0.55 8.46 7.68 2jogA1 ARG 173 HA -0.02 0.13 0.37 -0.75 4.34 4.05 2jogA1 ARG 173 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 2jogA1 ARG 173 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 2jogA1 ARG 173 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.42 2jogA1 ARG 173 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 2jogA1 ARG 173 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 2jogA1 ARG 173 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2jogA1 VAL 174 H -0.05 0.15 -0.22 -0.55 8.24 7.57 2jogA1 VAL 174 HA -0.16 0.11 0.41 -0.75 4.13 3.73 2jogA1 VAL 174 HB -0.15 0.09 0.13 -0.04 2.12 2.15 2jogA1 VAL 174 HG13 -0.35 0.01 -0.14 -0.04 0.97 0.45 2jogA1 VAL 174 HG23 -0.28 0.00 0.02 -0.04 0.95 0.65 2jogA1 TYR 175 H -0.00 0.28 -0.23 -0.55 8.29 7.78 2jogA1 TYR 175 HA -0.27 0.02 0.36 -0.75 4.56 3.92 2jogA1 TYR 175 HB2 -0.23 0.01 0.07 -0.04 3.06 2.86 2jogA1 TYR 175 HB3 -0.13 0.07 0.16 -0.04 2.98 3.04 2jogA1 TYR 175 HD2 -0.18 0.00 -0.05 -0.04 7.15 6.88 2jogA1 TYR 175 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.84 2jogA1 ASP 176 H -0.05 0.63 -0.11 -0.55 8.40 8.33 2jogA1 ASP 176 HA -0.39 0.01 0.37 -0.75 4.63 3.87 2jogA1 ASP 176 HB2 -0.08 0.10 0.11 -0.04 2.71 2.80 2jogA1 ASP 176 HB3 -0.09 -0.01 0.01 -0.04 2.70 2.57 2jogA1 ALA 177 H -0.16 0.36 -0.36 -0.55 8.40 7.69 2jogA1 ALA 177 HA -0.12 0.05 0.36 -0.75 4.34 3.87 2jogA1 ALA 177 HB3 -0.14 0.04 0.09 -0.04 1.41 1.36 2jogA1 CYS 178 H -0.33 0.50 -0.19 -0.55 8.50 7.94 2jogA1 CYS 178 HA -0.55 0.05 0.37 -0.75 4.58 3.69 2jogA1 CYS 178 HB2 -0.43 0.14 0.13 -0.04 2.97 2.77 2jogA1 CYS 178 HB3 -0.98 -0.06 -0.03 -0.04 2.97 1.86 2jogA1 MET 179 H -0.51 0.48 -0.22 -0.55 8.47 7.67 2jogA1 MET 179 HA -0.34 0.00 0.30 -0.75 4.52 3.73 2jogA1 MET 179 HB2 -0.32 0.17 0.15 -0.04 2.15 2.10 2jogA1 MET 179 HB3 -0.16 -0.04 -0.06 -0.04 2.03 1.73 2jogA1 MET 179 HG2 -0.96 0.25 -0.01 -0.04 2.63 1.87 2jogA1 MET 179 HG3 -0.56 -0.07 -0.05 -0.04 2.56 1.85 2jogA1 MET 179 HE3 -0.06 -0.05 -0.17 -0.04 2.10 1.79 2jogA1 ASP 180 H -0.18 0.53 -0.14 -0.55 8.40 8.06 2jogA1 ASP 180 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2jogA1 ASP 180 HB2 -0.04 0.09 0.06 -0.04 2.71 2.78 2jogA1 ASP 180 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 2jogA1 ALA 181 H -0.09 0.33 -0.42 -0.55 8.40 7.69 2jogA1 ALA 181 HA 0.20 0.08 0.48 -0.75 4.34 4.34 2jogA1 ALA 181 HB3 0.29 0.00 0.05 -0.04 1.41 1.71 2jogA1 PHE 182 H 0.08 0.66 -0.06 -0.55 8.34 8.47 2jogA1 PHE 182 HA 0.28 -0.00 0.38 -0.75 4.62 4.53 2jogA1 PHE 182 HB2 0.07 0.13 0.09 -0.04 3.15 3.40 2jogA1 PHE 182 HB3 0.08 -0.01 0.03 -0.04 3.06 3.12 2jogA1 PHE 182 HD2 0.24 -0.02 -0.12 -0.04 7.28 7.35 2jogA1 PHE 182 HE2 -0.45 -0.05 -0.06 -0.04 7.38 6.78 2jogA1 PHE 182 HZ -0.09 -0.10 -0.08 -0.04 7.32 7.02 2jogA1 ASP 183 H 0.20 0.27 -0.48 -0.55 8.40 7.85 2jogA1 ASP 183 HA 0.10 0.16 0.46 -0.75 4.63 4.60 2jogA1 ASP 183 HB2 0.13 0.16 0.01 -0.04 2.71 2.97 2jogA1 ASP 183 HB3 0.12 -0.13 0.14 -0.04 2.70 2.78 2jogA1 CYS 184 H 0.20 0.33 -0.78 -0.55 8.50 7.70 2jogA1 CYS 184 HA 0.07 0.09 0.58 -0.75 4.58 4.57 2jogA1 CYS 184 HB2 0.18 0.16 0.12 -0.04 2.97 3.39 2jogA1 CYS 184 HB3 0.16 -0.06 -0.02 -0.04 2.97 3.01 2jogA1 LEU 185 H 0.11 0.30 -0.29 -0.55 8.37 7.94 2jogA1 LEU 185 HA -0.00 0.06 0.45 -0.75 4.35 4.11 2jogA1 LEU 185 HB2 0.06 0.21 0.16 -0.04 1.64 2.02 2jogA1 LEU 185 HB3 0.01 -0.02 -0.11 -0.04 1.64 1.47 2jogA1 LEU 185 HG 0.19 0.01 -0.03 -0.04 1.64 1.77 2jogA1 LEU 185 HD13 0.14 -0.05 -0.07 -0.04 0.93 0.91 2jogA1 LEU 185 HD23 -0.15 -0.00 -0.18 -0.04 0.89 0.52 2jogA1 PRO 186 HA -0.05 0.08 0.42 -0.51 4.44 4.38 2jogA1 PRO 186 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 2jogA1 PRO 186 HB3 0.00 0.13 0.13 -0.04 2.02 2.25 2jogA1 PRO 186 HG2 0.03 -0.15 0.10 -0.04 2.03 1.97 2jogA1 PRO 186 HG3 0.05 -0.04 0.08 -0.04 2.03 2.08 2jogA1 PRO 186 HD2 -0.00 0.14 0.36 -0.04 3.68 4.14 2jogA1 PRO 186 HD3 -0.00 0.14 0.27 -0.04 3.65 4.02 2jogA1 LEU 187 H -0.04 0.32 0.40 -0.55 8.37 8.51 2jogA1 LEU 187 HA -0.03 0.13 0.81 -0.75 4.35 4.50 2jogA1 LEU 187 HB2 -0.03 -0.02 0.17 -0.04 1.64 1.71 2jogA1 LEU 187 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.48 2jogA1 LEU 187 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 2jogA1 LEU 187 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.76 2jogA1 LEU 187 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 2jogA1 ALA 188 H -0.01 0.63 0.39 -0.55 8.40 8.86 2jogA1 ALA 188 HA 0.01 0.29 0.76 -0.75 4.34 4.64 2jogA1 ALA 188 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.31 2jogA1 ALA 189 H 0.00 0.50 0.32 -0.55 8.40 8.67 2jogA1 ALA 189 HA -0.03 0.13 0.81 -0.75 4.34 4.49 2jogA1 ALA 189 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 2jogA1 LEU 190 H -0.03 1.34 0.38 -0.55 8.37 9.51 2jogA1 LEU 190 HA 0.01 0.29 1.01 -0.75 4.35 4.92 2jogA1 LEU 190 HB2 -0.01 0.10 0.16 -0.04 1.64 1.86 2jogA1 LEU 190 HB3 -0.00 -0.15 0.08 -0.04 1.64 1.53 2jogA1 LEU 190 HG 0.02 -0.04 -0.15 -0.04 1.64 1.42 2jogA1 LEU 190 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 2jogA1 LEU 190 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.58 2jogA1 MET 191 H 0.03 0.48 0.22 -0.55 8.47 8.65 2jogA1 MET 191 HA -0.03 0.26 0.76 -0.75 4.52 4.76 2jogA1 MET 191 HB2 -0.05 0.03 0.05 -0.04 2.15 2.15 2jogA1 MET 191 HB3 -0.00 -0.07 0.17 -0.04 2.03 2.08 2jogA1 MET 191 HG2 -0.02 0.09 0.13 -0.04 2.63 2.79 2jogA1 MET 191 HG3 -0.07 0.03 0.03 -0.04 2.56 2.51 2jogA1 MET 191 HE3 -1.08 -0.00 -0.03 -0.04 2.10 0.94 2jogA1 ASN 192 H 0.03 0.64 0.35 -0.55 8.53 9.00 2jogA1 ASN 192 HA 0.06 0.01 0.32 -0.75 4.76 4.40 2jogA1 ASN 192 HB2 0.22 0.17 -0.21 -0.04 2.88 3.03 2jogA1 ASN 192 HB3 0.16 0.02 0.21 -0.04 2.79 3.13 2jogA1 ASN 192 HD21 0.25 -0.04 -0.11 -0.04 7.03 7.09 2jogA1 ASN 192 HD22 0.30 0.02 -0.03 -0.04 7.74 7.98 2jogA1 GLN 193 H 0.02 0.23 -0.61 -0.55 8.47 7.56 2jogA1 GLN 193 HA -0.01 0.01 0.11 -0.75 4.36 3.72 2jogA1 GLN 193 HB2 -0.00 -0.10 -0.33 -0.04 2.15 1.68 2jogA1 GLN 193 HB3 -0.02 0.11 0.09 -0.04 2.02 2.15 2jogA1 GLN 193 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 2jogA1 GLN 193 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 2jogA1 GLN 193 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 2jogA1 GLN 193 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2jogA1 GLN 194 H 0.00 0.13 -0.75 -0.55 8.47 7.31 2jogA1 GLN 194 HA -0.18 0.28 0.95 -0.75 4.36 4.66 2jogA1 GLN 194 HB2 -0.29 0.00 0.05 -0.04 2.15 1.87 2jogA1 GLN 194 HB3 -0.65 -0.13 0.02 -0.04 2.02 1.22 2jogA1 GLN 194 HG2 -0.17 -0.02 0.00 -0.04 2.40 2.18 2jogA1 GLN 194 HG3 -0.08 0.20 -0.34 -0.04 2.39 2.13 2jogA1 GLN 194 HE21 0.02 0.42 0.07 -0.04 6.97 7.44 2jogA1 GLN 194 HE22 0.08 -0.14 0.01 -0.04 7.69 7.59 2jogA1 PHE 195 H 0.11 0.42 0.19 -0.55 8.34 8.51 2jogA1 PHE 195 HA -0.03 0.26 1.02 -0.75 4.62 5.12 2jogA1 PHE 195 HB2 -0.14 -0.02 0.12 -0.04 3.15 3.07 2jogA1 PHE 195 HB3 -0.08 0.02 0.02 -0.04 3.06 2.98 2jogA1 PHE 195 HD2 -0.15 0.15 -0.02 -0.04 7.28 7.23 2jogA1 PHE 195 HE2 -0.09 0.01 -0.11 -0.04 7.38 7.15 2jogA1 PHE 195 HZ -0.07 -0.00 -0.12 -0.04 7.32 7.09 2jogA1 LEU 196 H 0.10 0.53 0.37 -0.55 8.37 8.82 2jogA1 LEU 196 HA 0.05 0.20 1.01 -0.75 4.35 4.85 2jogA1 LEU 196 HB2 0.07 0.02 -0.08 -0.04 1.64 1.61 2jogA1 LEU 196 HB3 0.05 -0.06 0.11 -0.04 1.64 1.71 2jogA1 LEU 196 HG 0.10 -0.03 -0.15 -0.04 1.64 1.51 2jogA1 LEU 196 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.57 2jogA1 LEU 196 HD23 0.03 0.03 -0.12 -0.04 0.89 0.79 2jogA1 CYS 197 H 0.02 0.78 0.39 -0.55 8.50 9.15 2jogA1 CYS 197 HA 0.02 0.41 0.93 -0.75 4.58 5.19 2jogA1 CYS 197 HB2 0.00 -0.09 0.20 -0.04 2.97 3.04 2jogA1 CYS 197 HB3 0.02 0.05 0.00 -0.04 2.97 3.00 2jogA1 VAL 198 H 0.01 0.65 0.40 -0.55 8.24 8.76 2jogA1 VAL 198 HA 0.02 0.25 0.79 -0.75 4.13 4.44 2jogA1 VAL 198 HB -0.00 -0.13 0.14 -0.04 2.12 2.08 2jogA1 VAL 198 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2jogA1 VAL 198 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.57 2jogA1 HIS 199 H 0.06 0.17 0.23 -0.55 8.41 8.32 2jogA1 HIS 199 HA -0.04 0.03 0.91 -0.75 4.63 4.78 2jogA1 HIS 199 HB2 -0.11 0.28 0.23 -0.04 3.26 3.61 2jogA1 HIS 199 HB3 -0.17 -0.03 0.32 -0.04 3.20 3.28 2jogA1 HIS 199 HD2 -0.68 0.51 0.16 -0.04 6.97 6.91 2jogA1 HIS 199 HE1 -0.15 -0.08 -0.11 -0.04 7.75 7.36 2jogA1 GLY 200 H 0.03 0.16 0.33 -0.55 8.43 8.40 2jogA1 GLY 200 HA2 0.01 0.34 1.92 -0.51 4.01 5.76 2jogA1 GLY 200 HA3 0.05 -0.05 0.17 -0.51 4.01 3.67 2jogA1 GLY 201 H 0.01 0.39 0.25 -0.55 8.43 8.54 2jogA1 GLY 201 HA2 -0.10 -0.03 0.29 -0.51 4.01 3.67 2jogA1 GLY 201 HA3 -0.19 0.04 0.47 -0.51 4.01 3.83 2jogA1 LEU 202 H -0.50 0.08 0.01 -0.55 8.37 7.40 2jogA1 LEU 202 HA -0.33 0.16 0.51 -0.75 4.35 3.94 2jogA1 LEU 202 HB2 -0.35 -0.06 -0.02 -0.04 1.64 1.18 2jogA1 LEU 202 HB3 -0.38 0.04 0.02 -0.04 1.64 1.28 2jogA1 LEU 202 HG -1.59 0.06 -0.04 -0.04 1.64 0.03 2jogA1 LEU 202 HD13 -0.35 0.01 -0.21 -0.04 0.93 0.33 2jogA1 LEU 202 HD23 -0.23 0.00 -0.03 -0.04 0.89 0.59 2jogA1 SER 203 H -0.26 0.32 0.14 -0.55 8.46 8.12 2jogA1 SER 203 HA -0.01 0.18 0.71 -0.75 4.49 4.62 2jogA1 SER 203 HB2 -0.02 0.12 -0.11 -0.04 3.95 3.90 2jogA1 SER 203 HB3 -0.08 0.04 -0.03 -0.04 3.93 3.83 2jogA1 PRO 204 HA -0.91 0.15 0.36 -0.51 4.44 3.53 2jogA1 PRO 204 HB2 -0.55 0.06 -0.08 -0.04 2.28 1.67 2jogA1 PRO 204 HB3 -1.24 0.02 0.02 -0.04 2.02 0.78 2jogA1 PRO 204 HG2 -0.39 0.00 0.01 -0.04 2.03 1.61 2jogA1 PRO 204 HG3 -0.86 0.06 -0.02 -0.04 2.03 1.16 2jogA1 PRO 204 HD2 -0.15 0.11 0.16 -0.04 3.68 3.75 2jogA1 PRO 204 HD3 -0.26 0.18 0.06 -0.04 3.65 3.59 2jogA1 GLU 205 H -0.19 0.10 -0.20 -0.55 8.60 7.77 2jogA1 GLU 205 HA -0.10 0.19 0.58 -0.75 4.29 4.20 2jogA1 GLU 205 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.96 2jogA1 GLU 205 HB3 -0.04 0.06 0.13 -0.04 1.99 2.09 2jogA1 GLU 205 HG2 -0.09 0.07 -0.07 -0.04 2.34 2.21 2jogA1 GLU 205 HG3 -0.14 -0.09 -0.07 -0.04 2.34 2.01 2jogA1 ILE 206 H -0.10 0.24 -0.90 -0.55 8.25 6.94 2jogA1 ILE 206 HA 0.02 0.10 0.82 -0.75 4.18 4.37 2jogA1 ILE 206 HB -0.06 -0.05 0.03 -0.04 1.89 1.77 2jogA1 ILE 206 HG12 0.01 0.08 -0.26 -0.04 1.49 1.27 2jogA1 ILE 206 HG13 -0.02 -0.15 -0.66 -0.04 1.21 0.34 2jogA1 ILE 206 HG23 0.09 0.02 -0.19 -0.04 0.93 0.81 2jogA1 ILE 206 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.62 2jogA1 ASN 207 H 0.06 0.14 0.02 -0.55 8.53 8.21 2jogA1 ASN 207 HA 0.42 0.24 0.84 -0.75 4.76 5.52 2jogA1 ASN 207 HB2 -0.08 -0.01 -0.03 -0.04 2.88 2.72 2jogA1 ASN 207 HB3 -0.10 0.03 0.09 -0.04 2.79 2.77 2jogA1 ASN 207 HD21 0.07 0.02 -0.11 -0.04 7.03 6.97 2jogA1 ASN 207 HD22 -0.04 0.17 -0.08 -0.04 7.74 7.74 2jogA1 THR 208 H 0.13 0.05 0.01 -0.55 8.28 7.92 2jogA1 THR 208 HA -0.02 0.31 0.68 -0.75 4.39 4.61 2jogA1 THR 208 HB 0.03 -0.08 0.10 -0.04 4.32 4.34 2jogA1 THR 208 HG23 0.07 0.05 -0.20 -0.04 1.22 1.10 2jogA1 LEU 209 H 0.02 0.30 0.12 -0.55 8.37 8.26 2jogA1 LEU 209 HA 0.08 0.13 0.37 -0.75 4.35 4.17 2jogA1 LEU 209 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2jogA1 LEU 209 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 2jogA1 LEU 209 HG 0.03 0.02 -0.03 -0.04 1.64 1.63 2jogA1 LEU 209 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 2jogA1 LEU 209 HD23 -0.00 0.04 -0.02 -0.04 0.89 0.86 2jogA1 ASP 210 H 0.03 0.10 -0.21 -0.55 8.40 7.77 2jogA1 ASP 210 HA 0.02 0.12 0.40 -0.75 4.63 4.42 2jogA1 ASP 210 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 2jogA1 ASP 210 HB3 0.02 0.07 -0.07 -0.04 2.70 2.68 2jogA1 ASP 211 H 0.04 0.13 -0.43 -0.55 8.40 7.59 2jogA1 ASP 211 HA 0.02 0.09 0.34 -0.75 4.63 4.32 2jogA1 ASP 211 HB2 0.06 0.19 0.13 -0.04 2.71 3.04 2jogA1 ASP 211 HB3 0.02 0.11 0.09 -0.04 2.70 2.88 2jogA1 ILE 212 H 0.04 0.24 -0.48 -0.55 8.25 7.50 2jogA1 ILE 212 HA 0.01 0.08 0.47 -0.75 4.18 3.99 2jogA1 ILE 212 HB 0.03 0.15 0.08 -0.04 1.89 2.10 2jogA1 ILE 212 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.33 2jogA1 ILE 212 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.16 2jogA1 ILE 212 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.70 2jogA1 ILE 212 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 2jogA1 ARG 213 H 0.02 0.33 -0.02 -0.55 8.46 8.24 2jogA1 ARG 213 HA 0.01 0.01 0.46 -0.75 4.34 4.06 2jogA1 ARG 213 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 2jogA1 ARG 213 HB3 0.02 0.01 0.09 -0.04 1.80 1.87 2jogA1 ARG 213 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 2jogA1 ARG 213 HG3 0.02 0.21 0.07 -0.04 1.67 1.93 2jogA1 ARG 213 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.09 2jogA1 ARG 213 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 2jogA1 LYS 214 H 0.02 0.39 -0.35 -0.55 8.42 7.92 2jogA1 LYS 214 HA 0.02 0.08 0.47 -0.75 4.32 4.14 2jogA1 LYS 214 HB2 0.01 0.06 0.03 -0.04 1.87 1.93 2jogA1 LYS 214 HB3 0.02 -0.06 0.16 -0.04 1.79 1.86 2jogA1 LYS 214 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 2jogA1 LYS 214 HG3 0.02 0.29 0.05 -0.04 1.46 1.78 2jogA1 LYS 214 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 2jogA1 LYS 214 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2jogA1 LYS 214 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2jogA1 LYS 214 HE3 0.01 -0.08 -0.10 -0.04 2.99 2.78 2jogA1 LEU 215 H 0.01 0.28 -1.08 -0.55 8.37 7.03 2jogA1 LEU 215 HA 0.01 0.05 0.78 -0.75 4.35 4.43 2jogA1 LEU 215 HB2 -0.01 0.21 0.08 -0.04 1.64 1.88 2jogA1 LEU 215 HB3 -0.01 -0.10 0.01 -0.04 1.64 1.49 2jogA1 LEU 215 HG 0.01 0.10 0.18 -0.04 1.64 1.89 2jogA1 LEU 215 HD13 -0.00 -0.06 -0.07 -0.04 0.93 0.76 2jogA1 LEU 215 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.72 2jogA1 ASP 216 H 0.00 0.09 0.10 -0.55 8.40 8.05 2jogA1 ASP 216 HA 0.04 0.16 0.84 -0.75 4.63 4.91 2jogA1 ASP 216 HB2 0.04 0.00 0.01 -0.04 2.71 2.73 2jogA1 ASP 216 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 2jogA1 ARG 217 H -0.16 0.19 0.15 -0.55 8.46 8.09 2jogA1 ARG 217 HA -0.11 0.09 0.61 -0.75 4.34 4.18 2jogA1 ARG 217 HB2 -0.21 -0.08 0.04 -0.04 1.90 1.61 2jogA1 ARG 217 HB3 -0.50 -0.06 0.13 -0.04 1.80 1.33 2jogA1 ARG 217 HG2 -0.74 0.05 -0.29 -0.04 1.67 0.65 2jogA1 ARG 217 HG3 -0.22 0.09 -0.14 -0.04 1.67 1.36 2jogA1 ARG 217 HD2 -0.24 0.15 -0.63 -0.04 3.22 2.45 2jogA1 ARG 217 HD3 -0.19 -0.11 -0.30 -0.04 3.22 2.58 2jogA1 PHE 218 H -0.35 -0.04 0.04 -0.55 8.34 7.44 2jogA1 PHE 218 HA 0.04 0.33 0.47 -0.75 4.62 4.71 2jogA1 PHE 218 HB2 0.02 -0.09 0.22 -0.04 3.15 3.25 2jogA1 PHE 218 HB3 0.03 -0.02 0.10 -0.04 3.06 3.12 2jogA1 PHE 218 HD2 0.03 -0.05 0.04 -0.04 7.28 7.26 2jogA1 PHE 218 HE2 0.02 -0.00 0.11 -0.04 7.38 7.48 2jogA1 PHE 218 HZ 0.02 0.25 0.12 -0.04 7.32 7.68 2jogA1 LYS 219 H 0.06 0.90 0.40 -0.55 8.42 9.23 2jogA1 LYS 219 HA 0.08 -0.06 0.36 -0.75 4.32 3.94 2jogA1 LYS 219 HB2 0.04 -0.15 0.11 -0.04 1.87 1.84 2jogA1 LYS 219 HB3 0.08 0.20 -0.16 -0.04 1.79 1.87 2jogA1 LYS 219 HG2 0.03 0.05 -0.58 -0.04 1.46 0.93 2jogA1 LYS 219 HG3 0.03 0.04 -0.48 -0.04 1.46 1.01 2jogA1 LYS 219 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.56 2jogA1 LYS 219 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2jogA1 LYS 219 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2jogA1 LYS 219 HE3 0.04 -0.01 -0.12 -0.04 2.99 2.86 2jogA1 GLU 220 H 0.05 0.05 0.13 -0.55 8.60 8.28 2jogA1 GLU 220 HA 0.08 0.21 0.71 -0.75 4.29 4.54 2jogA1 GLU 220 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 2jogA1 GLU 220 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 2jogA1 GLU 220 HG2 0.08 -0.07 -0.04 -0.04 2.34 2.27 2jogA1 GLU 220 HG3 0.09 0.29 -0.19 -0.04 2.34 2.49 2jogA1 PRO 221 HA 0.03 0.10 0.41 -0.51 4.44 4.46 2jogA1 PRO 221 HB2 0.18 0.04 -0.04 -0.04 2.28 2.42 2jogA1 PRO 221 HB3 0.09 0.09 0.01 -0.04 2.02 2.17 2jogA1 PRO 221 HG2 0.24 -0.13 0.11 -0.04 2.03 2.21 2jogA1 PRO 221 HG3 0.14 0.16 0.00 -0.04 2.03 2.29 2jogA1 PRO 221 HD2 0.15 -0.17 0.29 -0.04 3.68 3.90 2jogA1 PRO 221 HD3 0.09 0.38 0.28 -0.04 3.65 4.36 2jogA1 PRO 222 HA -0.12 0.05 0.43 -0.51 4.44 4.30 2jogA1 PRO 222 HB2 -0.39 -0.10 0.16 -0.04 2.28 1.91 2jogA1 PRO 222 HB3 -0.19 0.04 0.17 -0.04 2.02 2.00 2jogA1 PRO 222 HG2 -0.16 0.14 0.13 -0.04 2.03 2.10 2jogA1 PRO 222 HG3 -0.16 0.01 0.16 -0.04 2.03 1.99 2jogA1 PRO 222 HD2 -0.02 -0.00 0.17 -0.04 3.68 3.80 2jogA1 PRO 222 HD3 -0.04 0.33 0.28 -0.04 3.65 4.18 2jogA1 ALA 223 H -0.12 0.13 0.17 -0.55 8.40 8.03 2jogA1 ALA 223 HA -0.19 0.14 0.40 -0.75 4.34 3.94 2jogA1 ALA 223 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 2jogA1 TYR 224 H -0.24 0.08 -0.54 -0.55 8.29 7.04 2jogA1 TYR 224 HA -0.08 0.12 0.45 -0.75 4.56 4.29 2jogA1 TYR 224 HB2 -0.03 -0.09 0.12 -0.04 3.06 3.02 2jogA1 TYR 224 HB3 -0.10 0.15 -0.20 -0.04 2.98 2.80 2jogA1 TYR 224 HD2 -0.03 -0.04 -0.19 -0.04 7.15 6.85 2jogA1 TYR 224 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2jogA1 GLY 225 H 0.22 0.15 0.13 -0.55 8.43 8.38 2jogA1 GLY 225 HA2 0.14 0.03 0.39 -0.51 4.01 4.07 2jogA1 GLY 225 HA3 -0.07 0.26 0.95 -0.51 4.01 4.64 2jogA1 PRO 226 HA 0.02 0.02 0.43 -0.51 4.44 4.40 2jogA1 PRO 226 HB2 -0.00 0.15 -0.09 -0.04 2.28 2.30 2jogA1 PRO 226 HB3 -0.01 0.00 0.02 -0.04 2.02 1.98 2jogA1 PRO 226 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 2jogA1 PRO 226 HG3 -0.00 0.16 0.09 -0.04 2.03 2.23 2jogA1 PRO 226 HD2 -0.02 0.19 0.27 -0.04 3.68 4.07 2jogA1 PRO 226 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 2jogA1 MET 227 H 0.00 0.19 -0.00 -0.55 8.47 8.11 2jogA1 MET 227 HA 0.01 0.13 0.34 -0.75 4.52 4.25 2jogA1 MET 227 HB2 -0.00 0.03 0.07 -0.04 2.15 2.20 2jogA1 MET 227 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 2jogA1 MET 227 HG2 0.02 -0.02 -0.26 -0.04 2.63 2.33 2jogA1 MET 227 HG3 -0.00 0.01 -0.02 -0.04 2.56 2.51 2jogA1 MET 227 HE3 -0.00 0.04 -0.02 -0.04 2.10 2.07 2jogA1 CYS 228 H 0.04 0.01 -0.52 -0.55 8.50 7.48 2jogA1 CYS 228 HA 0.21 0.15 0.31 -0.75 4.58 4.50 2jogA1 CYS 228 HB2 0.05 0.22 -0.15 -0.04 2.97 3.05 2jogA1 CYS 228 HB3 0.04 -0.17 -0.47 -0.04 2.97 2.34 2jogA1 ASP 229 H 0.12 0.41 -0.28 -0.55 8.40 8.10 2jogA1 ASP 229 HA 0.22 -0.00 0.33 -0.75 4.63 4.42 2jogA1 ASP 229 HB2 0.11 0.08 0.21 -0.04 2.71 3.06 2jogA1 ASP 229 HB3 0.18 0.01 0.01 -0.04 2.70 2.86 2jogA1 ILE 230 H 0.08 0.53 -0.19 -0.55 8.25 8.12 2jogA1 ILE 230 HA 0.04 0.13 0.24 -0.75 4.18 3.84 2jogA1 ILE 230 HB 0.02 0.14 0.07 -0.04 1.89 2.08 2jogA1 ILE 230 HG12 -0.04 0.09 -0.07 -0.04 1.49 1.43 2jogA1 ILE 230 HG13 0.00 0.06 -0.02 -0.04 1.21 1.22 2jogA1 ILE 230 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 2jogA1 ILE 230 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 2jogA1 LEU 231 H 0.09 0.31 -0.58 -0.55 8.37 7.64 2jogA1 LEU 231 HA -0.04 -0.04 0.70 -0.75 4.35 4.22 2jogA1 LEU 231 HB2 0.05 0.17 0.12 -0.04 1.64 1.94 2jogA1 LEU 231 HB3 -0.29 -0.18 0.01 -0.04 1.64 1.14 2jogA1 LEU 231 HG -0.18 -0.07 -0.06 -0.04 1.64 1.29 2jogA1 LEU 231 HD13 -0.02 0.08 -0.06 -0.04 0.93 0.89 2jogA1 LEU 231 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2jogA1 TRP 232 H 0.25 0.32 -0.09 -0.55 7.97 7.91 2jogA1 TRP 232 HA 0.04 0.13 0.87 -0.75 4.62 4.91 2jogA1 TRP 232 HB2 0.02 -0.06 -0.05 -0.04 3.23 3.10 2jogA1 TRP 232 HB3 0.03 -0.02 -0.02 -0.04 3.23 3.18 2jogA1 TRP 232 HD1 0.01 0.17 -0.08 -0.04 7.22 7.29 2jogA1 TRP 232 HE1 0.07 0.02 -0.06 -0.04 10.20 10.18 2jogA1 TRP 232 HE3 0.17 0.02 0.01 -0.04 7.59 7.74 2jogA1 TRP 232 HZ2 0.13 -0.03 -0.04 -0.04 7.44 7.46 2jogA1 TRP 232 HZ3 0.16 0.02 0.01 -0.04 7.13 7.28 2jogA1 TRP 232 HH2 0.12 -0.06 -0.03 -0.04 7.19 7.18 2jogA1 SER 233 H 0.18 0.58 0.07 -0.55 8.46 8.74 2jogA1 SER 233 HA 0.19 -0.13 0.37 -0.75 4.49 4.17 2jogA1 SER 233 HB2 0.16 -0.12 -0.22 -0.04 3.95 3.72 2jogA1 SER 233 HB3 0.41 -0.10 -0.33 -0.04 3.93 3.87 2jogA1 ASP 234 H -0.00 0.17 0.26 -0.55 8.40 8.28 2jogA1 ASP 234 HA 0.08 0.25 0.64 -0.75 4.63 4.85 2jogA1 ASP 234 HB2 -0.23 -0.09 0.05 -0.04 2.71 2.39 2jogA1 ASP 234 HB3 0.25 -0.01 0.07 -0.04 2.70 2.96 2jogA1 PRO 235 HA -1.05 0.14 0.57 -0.51 4.44 3.59 2jogA1 PRO 235 HB2 -0.30 0.02 0.02 -0.04 2.28 1.98 2jogA1 PRO 235 HB3 -0.74 0.01 0.09 -0.04 2.02 1.34 2jogA1 PRO 235 HG2 -0.06 0.01 0.02 -0.04 2.03 1.96 2jogA1 PRO 235 HG3 -0.26 0.06 0.02 -0.04 2.03 1.80 2jogA1 PRO 235 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2jogA1 PRO 235 HD3 0.01 0.24 0.15 -0.04 3.65 4.01 2jogA1 LEU 236 H 0.10 0.48 0.22 -0.55 8.37 8.62 2jogA1 LEU 236 HA -0.47 0.08 0.32 -0.75 4.35 3.53 2jogA1 LEU 236 HB2 0.09 0.06 -0.04 -0.04 1.64 1.72 2jogA1 LEU 236 HB3 -0.04 -0.23 -0.17 -0.04 1.64 1.16 2jogA1 LEU 236 HG 0.01 -0.03 -0.14 -0.04 1.64 1.43 2jogA1 LEU 236 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.72 2jogA1 LEU 236 HD23 0.10 0.01 -0.67 -0.04 0.89 0.29 2jogA1 GLU 237 H -0.40 0.13 0.11 -0.55 8.60 7.90 2jogA1 GLU 237 HA -0.16 0.17 0.35 -0.75 4.29 3.89 2jogA1 GLU 237 HB2 -0.24 -0.04 0.14 -0.04 2.09 1.91 2jogA1 GLU 237 HB3 -0.10 0.01 -0.04 -0.04 1.99 1.82 2jogA1 GLU 237 HG2 -0.10 0.06 0.10 -0.04 2.34 2.36 2jogA1 GLU 237 HG3 -0.12 -0.01 0.05 -0.04 2.34 2.22 2jogA1 ASP 238 H -0.05 -0.06 -0.84 -0.55 8.40 6.91 2jogA1 ASP 238 HA 0.02 0.27 0.76 -0.75 4.63 4.92 2jogA1 ASP 238 HB2 -0.01 0.02 -0.08 -0.04 2.71 2.60 2jogA1 ASP 238 HB3 -0.02 0.12 -0.12 -0.04 2.70 2.64 2jogA1 PHE 239 H 0.20 0.45 -0.20 -0.55 8.34 8.23 2jogA1 PHE 239 HA 0.05 -0.05 0.39 -0.75 4.62 4.25 2jogA1 PHE 239 HB2 0.07 0.18 0.10 -0.04 3.15 3.45 2jogA1 PHE 239 HB3 0.24 0.03 0.07 -0.04 3.06 3.36 2jogA1 PHE 239 HD2 0.17 -0.06 0.17 -0.04 7.28 7.51 2jogA1 PHE 239 HE2 0.21 0.08 -0.24 -0.04 7.38 7.40 2jogA1 PHE 239 HZ 0.04 0.04 -0.09 -0.04 7.32 7.27 2jogA1 GLY 240 H 0.02 0.18 -1.62 -0.55 8.43 6.46 2jogA1 GLY 240 HA2 -0.12 0.02 0.33 -0.51 4.01 3.73 2jogA1 GLY 240 HA3 -0.02 0.03 0.23 -0.51 4.01 3.74 2jogA1 ASN 241 H -0.02 0.11 0.02 -0.55 8.53 8.09 2jogA1 ASN 241 HA -0.04 0.20 0.69 -0.75 4.76 4.86 2jogA1 ASN 241 HB2 -0.02 -0.03 0.20 -0.04 2.88 2.99 2jogA1 ASN 241 HB3 -0.02 0.03 0.14 -0.04 2.79 2.90 2jogA1 ASN 241 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.99 2jogA1 ASN 241 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 2jogA1 GLU 242 H -0.04 0.43 0.02 -0.55 8.60 8.46 2jogA1 GLU 242 HA -0.01 0.09 0.78 -0.75 4.29 4.39 2jogA1 GLU 242 HB2 -0.01 0.07 0.00 -0.04 2.09 2.11 2jogA1 GLU 242 HB3 -0.01 -0.22 0.10 -0.04 1.99 1.82 2jogA1 GLU 242 HG2 -0.03 -0.09 0.00 -0.04 2.34 2.17 2jogA1 GLU 242 HG3 -0.04 0.05 -0.21 -0.04 2.34 2.11 2jogA1 LYS 243 H -0.00 -0.04 0.21 -0.55 8.42 8.04 2jogA1 LYS 243 HA -0.00 0.29 0.90 -0.75 4.32 4.75 2jogA1 LYS 243 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 2jogA1 LYS 243 HB3 0.00 0.04 -0.00 -0.04 1.79 1.79 2jogA1 LYS 243 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.44 2jogA1 LYS 243 HG3 -0.01 0.02 -0.20 -0.04 1.46 1.24 2jogA1 LYS 243 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2jogA1 LYS 243 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.61 2jogA1 LYS 243 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2jogA1 LYS 243 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2jogA1 THR 244 H 0.01 -0.13 0.17 -0.55 8.28 7.77 2jogA1 THR 244 HA 0.01 0.22 0.58 -0.75 4.39 4.45 2jogA1 THR 244 HB 0.02 0.05 -0.02 -0.04 4.32 4.34 2jogA1 THR 244 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2jogA1 GLN 245 H 0.02 -0.06 0.04 -0.55 8.47 7.92 2jogA1 GLN 245 HA 0.03 -0.00 0.20 -0.75 4.36 3.83 2jogA1 GLN 245 HB2 0.02 0.07 -0.53 -0.04 2.15 1.67 2jogA1 GLN 245 HB3 0.02 0.10 0.35 -0.04 2.02 2.46 2jogA1 GLN 245 HG2 0.06 -0.08 0.06 -0.04 2.40 2.41 2jogA1 GLN 245 HG3 0.04 0.01 -0.04 -0.04 2.39 2.35 2jogA1 GLN 245 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 2jogA1 GLN 245 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.67 2jogA1 GLU 246 H 0.04 -0.10 -0.04 -0.55 8.60 7.95 2jogA1 GLU 246 HA 0.06 0.13 0.46 -0.75 4.29 4.18 2jogA1 GLU 246 HB2 0.05 -0.05 0.01 -0.04 2.09 2.06 2jogA1 GLU 246 HB3 0.07 -0.01 -0.13 -0.04 1.99 1.89 2jogA1 GLU 246 HG2 0.11 0.12 -0.05 -0.04 2.34 2.48 2jogA1 GLU 246 HG3 0.06 0.02 0.03 -0.04 2.34 2.40 2jogA1 HIS 247 H 0.14 0.17 0.16 -0.55 8.41 8.32 2jogA1 HIS 247 HA -0.17 -0.03 0.46 -0.75 4.63 4.14 2jogA1 HIS 247 HB2 0.07 -0.00 0.20 -0.04 3.26 3.49 2jogA1 HIS 247 HB3 -0.16 0.04 0.01 -0.04 3.20 3.05 2jogA1 HIS 247 HD2 0.09 0.03 -0.00 -0.04 6.97 7.04 2jogA1 HIS 247 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.57 2jogA1 PHE 248 H 0.26 0.11 0.10 -0.55 8.34 8.27 2jogA1 PHE 248 HA 0.13 0.48 1.04 -0.75 4.62 5.53 2jogA1 PHE 248 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.10 2jogA1 PHE 248 HB3 -0.04 0.00 -0.01 -0.04 3.06 2.96 2jogA1 PHE 248 HD2 0.08 -0.01 -0.13 -0.04 7.28 7.18 2jogA1 PHE 248 HE2 0.04 0.03 -0.23 -0.04 7.38 7.18 2jogA1 PHE 248 HZ -0.03 0.10 -0.22 -0.04 7.32 7.13 2jogA1 THR 249 H 0.33 0.37 0.30 -0.55 8.28 8.73 2jogA1 THR 249 HA 0.22 0.14 0.69 -0.75 4.39 4.68 2jogA1 THR 249 HB 0.24 0.09 -0.10 -0.04 4.32 4.52 2jogA1 THR 249 HG23 0.15 0.00 0.05 -0.04 1.22 1.38 2jogA1 HIS 250 H 0.30 0.13 0.13 -0.55 8.41 8.42 2jogA1 HIS 250 HA 0.04 0.16 0.52 -0.75 4.63 4.60 2jogA1 HIS 250 HB2 0.08 -0.04 0.12 -0.04 3.26 3.39 2jogA1 HIS 250 HB3 0.00 0.05 -0.14 -0.04 3.20 3.07 2jogA1 HIS 250 HD2 0.11 -0.02 0.01 -0.04 6.97 7.02 2jogA1 HIS 250 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 2jogA1 ASN 251 H -0.13 0.56 -0.00 -0.55 8.53 8.41 2jogA1 ASN 251 HA 0.18 0.04 0.45 -0.75 4.76 4.68 2jogA1 ASN 251 HB2 -0.46 -0.03 -0.45 -0.04 2.88 1.89 2jogA1 ASN 251 HB3 -0.22 0.28 -0.13 -0.04 2.79 2.67 2jogA1 ASN 251 HD21 -0.85 0.28 0.05 -0.04 7.03 6.46 2jogA1 ASN 251 HD22 -0.86 -0.01 0.00 -0.04 7.74 6.83 2jogA1 THR 252 H 0.27 0.36 0.08 -0.55 8.28 8.45 2jogA1 THR 252 HA 0.05 0.14 0.39 -0.75 4.39 4.21 2jogA1 THR 252 HB 0.06 0.05 -0.00 -0.04 4.32 4.39 2jogA1 THR 252 HG23 0.06 0.02 -0.07 -0.04 1.22 1.18 2jogA1 VAL 253 H 0.34 0.03 -0.14 -0.55 8.24 7.92 2jogA1 VAL 253 HA 0.11 0.13 0.45 -0.75 4.13 4.07 2jogA1 VAL 253 HB 0.43 -0.03 0.08 -0.04 2.12 2.56 2jogA1 VAL 253 HG13 0.12 0.03 -0.11 -0.04 0.97 0.97 2jogA1 VAL 253 HG23 0.08 -0.01 0.03 -0.04 0.95 1.00 2jogA1 ARG 254 H 0.18 0.05 -0.13 -0.55 8.46 8.01 2jogA1 ARG 254 HA 0.18 0.10 0.42 -0.75 4.34 4.28 2jogA1 ARG 254 HB2 0.04 0.13 0.07 -0.04 1.90 2.10 2jogA1 ARG 254 HB3 0.36 0.03 0.10 -0.04 1.80 2.24 2jogA1 ARG 254 HG2 0.20 -0.19 0.01 -0.04 1.67 1.66 2jogA1 ARG 254 HG3 0.06 0.18 0.03 -0.04 1.67 1.90 2jogA1 ARG 254 HD2 0.31 0.01 0.05 -0.04 3.22 3.55 2jogA1 ARG 254 HD3 0.15 -0.07 -0.01 -0.04 3.22 3.25 2jogA1 GLY 255 H 0.05 -0.02 -0.91 -0.55 8.43 7.00 2jogA1 GLY 255 HA2 -0.03 0.11 0.30 -0.51 4.01 3.88 2jogA1 GLY 255 HA3 -0.03 0.07 0.43 -0.51 4.01 3.97 2jogA1 CYS 256 H -0.10 0.16 -0.29 -0.55 8.50 7.71 2jogA1 CYS 256 HA -0.21 0.00 0.39 -0.75 4.58 4.01 2jogA1 CYS 256 HB2 -0.42 -0.01 0.17 -0.04 2.97 2.67 2jogA1 CYS 256 HB3 -0.40 0.21 -0.21 -0.04 2.97 2.53 2jogA1 SER 257 H -0.28 0.11 0.15 -0.55 8.46 7.89 2jogA1 SER 257 HA -0.18 -0.05 0.32 -0.75 4.49 3.82 2jogA1 SER 257 HB2 0.08 0.00 -0.35 -0.04 3.95 3.64 2jogA1 SER 257 HB3 -0.05 0.33 0.31 -0.04 3.93 4.47 2jogA1 TYR 258 H 0.04 0.23 0.17 -0.55 8.29 8.19 2jogA1 TYR 258 HA -0.08 0.03 0.91 -0.75 4.56 4.67 2jogA1 TYR 258 HB2 0.08 -0.02 -0.04 -0.04 3.06 3.05 2jogA1 TYR 258 HB3 0.09 -0.02 0.14 -0.04 2.98 3.15 2jogA1 TYR 258 HD2 -0.14 -0.03 -0.27 -0.04 7.15 6.68 2jogA1 TYR 258 HE2 -0.36 -0.03 -0.09 -0.04 6.85 6.34 2jogA1 PHE 259 H 0.33 0.47 0.31 -0.55 8.34 8.89 2jogA1 PHE 259 HA -0.09 0.56 1.02 -0.75 4.62 5.36 2jogA1 PHE 259 HB2 0.06 -0.08 -0.12 -0.04 3.15 2.97 2jogA1 PHE 259 HB3 -0.03 -0.09 -0.22 -0.04 3.06 2.68 2jogA1 PHE 259 HD2 -0.10 0.17 -0.48 -0.04 7.28 6.84 2jogA1 PHE 259 HE2 -0.02 -0.16 -0.06 -0.04 7.38 7.10 2jogA1 PHE 259 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.22 2jogA1 TYR 260 H -0.48 0.56 0.23 -0.55 8.29 8.04 2jogA1 TYR 260 HA -0.16 0.31 1.01 -0.75 4.56 4.96 2jogA1 TYR 260 HB2 -0.08 0.01 -0.03 -0.04 3.06 2.92 2jogA1 TYR 260 HB3 -0.01 -0.00 -0.09 -0.04 2.98 2.83 2jogA1 TYR 260 HD2 0.12 -0.00 -0.18 -0.04 7.15 7.05 2jogA1 TYR 260 HE2 -0.28 0.04 -0.29 -0.04 6.85 6.28 2jogA1 SER 261 H -0.09 0.40 0.31 -0.55 8.46 8.53 2jogA1 SER 261 HA 0.11 0.10 0.79 -0.75 4.49 4.73 2jogA1 SER 261 HB2 -0.07 -0.13 0.15 -0.04 3.95 3.86 2jogA1 SER 261 HB3 -0.01 0.15 0.08 -0.04 3.93 4.11 2jogA1 TYR 262 H -0.39 0.16 0.15 -0.55 8.29 7.66 2jogA1 TYR 262 HA -0.92 0.11 0.44 -0.75 4.56 3.43 2jogA1 TYR 262 HB2 -0.89 0.14 0.13 -0.04 3.06 2.40 2jogA1 TYR 262 HB3 -0.39 -0.01 0.13 -0.04 2.98 2.67 2jogA1 TYR 262 HD2 -0.13 -0.00 -0.02 -0.04 7.15 6.96 2jogA1 TYR 262 HE2 -0.01 0.07 -0.17 -0.04 6.85 6.70 2jogA1 PRO 263 HA -0.39 0.13 0.39 -0.51 4.44 4.06 2jogA1 PRO 263 HB2 0.00 0.08 -0.10 -0.04 2.28 2.22 2jogA1 PRO 263 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 2jogA1 PRO 263 HG2 -0.07 0.04 -0.15 -0.04 2.03 1.81 2jogA1 PRO 263 HG3 0.03 0.08 -0.06 -0.04 2.03 2.04 2jogA1 PRO 263 HD2 -0.14 -0.16 -0.00 -0.04 3.68 3.35 2jogA1 PRO 263 HD3 0.03 0.19 0.11 -0.04 3.65 3.94 2jogA1 ALA 264 H -0.34 0.10 -0.44 -0.55 8.40 7.17 2jogA1 ALA 264 HA -0.94 0.09 0.43 -0.75 4.34 3.16 2jogA1 ALA 264 HB3 -0.63 0.01 0.13 -0.04 1.41 0.89 2jogA1 VAL 265 H -0.13 0.50 -0.11 -0.55 8.24 7.95 2jogA1 VAL 265 HA -0.06 0.04 0.42 -0.75 4.13 3.78 2jogA1 VAL 265 HB 0.12 0.09 0.08 -0.04 2.12 2.37 2jogA1 VAL 265 HG13 0.00 0.01 -0.19 -0.04 0.97 0.76 2jogA1 VAL 265 HG23 -0.08 0.00 -0.06 -0.04 0.95 0.78 2jogA1 CYS 266 H -0.24 0.44 -0.19 -0.55 8.50 7.95 2jogA1 CYS 266 HA -0.09 0.07 0.39 -0.75 4.58 4.19 2jogA1 CYS 266 HB2 -0.51 0.15 0.19 -0.04 2.97 2.76 2jogA1 CYS 266 HB3 -0.23 -0.02 -0.03 -0.04 2.97 2.65 2jogA1 GLU 267 H -0.14 0.26 -0.61 -0.55 8.60 7.56 2jogA1 GLU 267 HA -0.01 0.05 0.49 -0.75 4.29 4.07 2jogA1 GLU 267 HB2 -0.12 0.25 0.20 -0.04 2.09 2.38 2jogA1 GLU 267 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2jogA1 GLU 267 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 2jogA1 GLU 267 HG3 0.17 -0.03 0.02 -0.04 2.34 2.46 2jogA1 PHE 268 H 0.11 0.37 -0.09 -0.55 8.34 8.19 2jogA1 PHE 268 HA 0.01 0.06 0.42 -0.75 4.62 4.36 2jogA1 PHE 268 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 2jogA1 PHE 268 HB3 -0.04 0.07 0.13 -0.04 3.06 3.18 2jogA1 PHE 268 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.13 2jogA1 PHE 268 HE2 -0.02 -0.05 -0.26 -0.04 7.38 7.01 2jogA1 PHE 268 HZ -0.00 -0.07 -0.32 -0.04 7.32 6.89 2jogA1 LEU 269 H 0.13 0.57 -0.17 -0.55 8.37 8.35 2jogA1 LEU 269 HA 0.02 0.02 0.29 -0.75 4.35 3.93 2jogA1 LEU 269 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 2jogA1 LEU 269 HB3 0.00 0.19 -0.07 -0.04 1.64 1.72 2jogA1 LEU 269 HG 0.10 0.08 -0.02 -0.04 1.64 1.76 2jogA1 LEU 269 HD13 0.05 0.06 -0.10 -0.04 0.93 0.90 2jogA1 LEU 269 HD23 0.08 -0.02 -0.27 -0.04 0.89 0.65 2jogA1 GLN 270 H -0.01 0.44 -0.14 -0.55 8.47 8.21 2jogA1 GLN 270 HA -0.04 0.03 0.40 -0.75 4.36 4.00 2jogA1 GLN 270 HB2 -0.00 0.09 0.18 -0.04 2.15 2.37 2jogA1 GLN 270 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.96 2jogA1 GLN 270 HG2 -0.02 -0.06 0.09 -0.04 2.40 2.37 2jogA1 GLN 270 HG3 -0.02 0.17 0.19 -0.04 2.39 2.68 2jogA1 GLN 270 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 2jogA1 GLN 270 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 2jogA1 HIS 271 H 0.02 0.43 -0.33 -0.55 8.41 7.98 2jogA1 HIS 271 HA -0.09 -0.00 0.47 -0.75 4.63 4.25 2jogA1 HIS 271 HB2 -0.08 0.04 0.16 -0.04 3.26 3.34 2jogA1 HIS 271 HB3 -0.25 0.12 0.15 -0.04 3.20 3.18 2jogA1 HIS 271 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.89 2jogA1 HIS 271 HE1 -0.06 -0.09 -0.01 -0.04 7.75 7.55 2jogA1 ASN 272 H -0.19 0.50 -0.20 -0.55 8.53 8.09 2jogA1 ASN 272 HA -0.15 0.06 0.74 -0.75 4.76 4.66 2jogA1 ASN 272 HB2 -0.39 0.07 0.02 -0.04 2.88 2.55 2jogA1 ASN 272 HB3 -0.19 -0.08 0.06 -0.04 2.79 2.54 2jogA1 ASN 272 HD21 -1.71 0.50 0.04 -0.04 7.03 5.81 2jogA1 ASN 272 HD22 -1.62 0.06 -0.15 -0.04 7.74 5.98 2jogA1 ASN 273 H -0.11 0.19 -0.55 -0.55 8.53 7.51 2jogA1 ASN 273 HA -0.08 -0.03 0.31 -0.75 4.76 4.21 2jogA1 ASN 273 HB2 -0.09 -0.01 -0.09 -0.04 2.88 2.65 2jogA1 ASN 273 HB3 -0.08 0.09 0.05 -0.04 2.79 2.80 2jogA1 ASN 273 HD21 -0.06 -0.07 0.03 -0.04 7.03 6.88 2jogA1 ASN 273 HD22 -0.06 0.01 0.06 -0.04 7.74 7.70 2jogA1 LEU 274 H -0.07 0.39 -0.13 -0.55 8.37 8.01 2jogA1 LEU 274 HA -0.11 0.24 0.83 -0.75 4.35 4.57 2jogA1 LEU 274 HB2 -0.01 -0.12 -0.04 -0.04 1.64 1.42 2jogA1 LEU 274 HB3 -0.02 -0.02 -0.13 -0.04 1.64 1.43 2jogA1 LEU 274 HG -0.05 0.20 -0.28 -0.04 1.64 1.48 2jogA1 LEU 274 HD13 0.10 -0.05 -0.18 -0.04 0.93 0.76 2jogA1 LEU 274 HD23 -0.01 -0.02 -0.31 -0.04 0.89 0.50 2jogA1 LEU 275 H -0.26 0.78 0.29 -0.55 8.37 8.63 2jogA1 LEU 275 HA -0.13 0.06 0.56 -0.75 4.35 4.09 2jogA1 LEU 275 HB2 -0.83 0.02 -0.01 -0.04 1.64 0.78 2jogA1 LEU 275 HB3 -0.53 -0.02 -0.12 -0.04 1.64 0.93 2jogA1 LEU 275 HG -0.48 -0.03 -0.05 -0.04 1.64 1.03 2jogA1 LEU 275 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.62 2jogA1 LEU 275 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 2jogA1 SER 276 H -0.18 0.24 0.16 -0.55 8.46 8.14 2jogA1 SER 276 HA 0.09 0.23 0.53 -0.75 4.49 4.59 2jogA1 SER 276 HB2 0.28 0.21 -0.20 -0.04 3.95 4.19 2jogA1 SER 276 HB3 0.40 -0.14 -0.18 -0.04 3.93 3.96 2jogA1 ILE 277 H 0.08 0.43 0.07 -0.55 8.25 8.28 2jogA1 ILE 277 HA 0.06 0.12 1.08 -0.75 4.18 4.69 2jogA1 ILE 277 HB -0.05 -0.05 0.24 -0.04 1.89 1.99 2jogA1 ILE 277 HG12 0.03 0.07 -0.12 -0.04 1.49 1.44 2jogA1 ILE 277 HG13 -0.05 -0.08 -0.06 -0.04 1.21 0.98 2jogA1 ILE 277 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 2jogA1 ILE 277 HD13 0.07 0.01 -0.15 -0.04 0.88 0.77 2jogA1 LEU 278 H 0.07 0.32 0.14 -0.55 8.37 8.36 2jogA1 LEU 278 HA 0.05 0.18 0.90 -0.75 4.35 4.73 2jogA1 LEU 278 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2jogA1 LEU 278 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 2jogA1 LEU 278 HG 0.12 -0.04 -0.16 -0.04 1.64 1.52 2jogA1 LEU 278 HD13 -0.14 -0.00 -0.11 -0.04 0.93 0.64 2jogA1 LEU 278 HD23 0.09 0.00 -0.31 -0.04 0.89 0.63 2jogA1 ARG 279 H 0.04 0.66 0.43 -0.55 8.46 9.04 2jogA1 ARG 279 HA 0.01 0.19 0.68 -0.75 4.34 4.47 2jogA1 ARG 279 HB2 -0.02 0.06 -0.13 -0.04 1.90 1.76 2jogA1 ARG 279 HB3 -0.01 -0.07 -0.20 -0.04 1.80 1.48 2jogA1 ARG 279 HG2 -0.04 -0.12 -0.45 -0.04 1.67 1.01 2jogA1 ARG 279 HG3 0.00 0.07 -0.11 -0.04 1.67 1.60 2jogA1 ARG 279 HD2 0.01 0.22 -0.38 -0.04 3.22 3.03 2jogA1 ARG 279 HD3 -0.04 -0.13 -0.20 -0.04 3.22 2.80 2jogA1 ALA 280 H -0.07 0.34 0.23 -0.55 8.40 8.36 2jogA1 ALA 280 HA 0.04 0.06 1.00 -0.75 4.34 4.68 2jogA1 ALA 280 HB3 0.03 0.00 0.28 -0.04 1.41 1.68 2jogA1 HIS 281 H -0.04 0.03 0.21 -0.55 8.41 8.07 2jogA1 HIS 281 HA -0.20 -0.11 0.40 -0.75 4.63 3.96 2jogA1 HIS 281 HB2 -0.75 0.10 -0.13 -0.04 3.26 2.44 2jogA1 HIS 281 HB3 -0.18 0.35 0.38 -0.04 3.20 3.70 2jogA1 HIS 281 HD2 -0.02 0.28 -0.04 -0.04 6.97 7.14 2jogA1 HIS 281 HE1 -0.23 -0.11 0.06 -0.04 7.75 7.43 2jogA1 GLU 282 H -0.00 0.03 -0.89 -0.55 8.60 7.19 2jogA1 GLU 282 HA -0.22 0.13 0.92 -0.75 4.29 4.37 2jogA1 GLU 282 HB2 -0.02 -0.00 -0.02 -0.04 2.09 2.00 2jogA1 GLU 282 HB3 -0.09 0.01 -0.08 -0.04 1.99 1.79 2jogA1 GLU 282 HG2 -0.10 0.05 -0.10 -0.04 2.34 2.15 2jogA1 GLU 282 HG3 -0.01 0.20 -0.14 -0.04 2.34 2.36 2jogA1 ALA 283 H -0.50 0.15 0.03 -0.55 8.40 7.53 2jogA1 ALA 283 HA -2.63 0.01 0.35 -0.75 4.34 1.32 2jogA1 ALA 283 HB3 -0.89 0.01 0.02 -0.04 1.41 0.51 2jogA1 GLN 284 H -0.55 0.22 0.14 -0.55 8.47 7.73 2jogA1 GLN 284 HA -0.15 0.19 0.86 -0.75 4.36 4.51 2jogA1 GLN 284 HB2 0.02 -0.07 -0.08 -0.04 2.15 1.99 2jogA1 GLN 284 HB3 -0.06 0.02 -0.02 -0.04 2.02 1.92 2jogA1 GLN 284 HG2 -0.12 0.22 -0.51 -0.04 2.40 1.96 2jogA1 GLN 284 HG3 -0.06 -0.01 -0.45 -0.04 2.39 1.83 2jogA1 GLN 284 HE21 -0.13 0.16 -0.49 -0.04 6.97 6.47 2jogA1 GLN 284 HE22 -0.11 -0.07 -0.17 -0.04 7.69 7.29 2jogA1 ASP 285 H -0.04 0.24 0.15 -0.55 8.40 8.20 2jogA1 ASP 285 HA 0.05 0.03 0.51 -0.75 4.63 4.47 2jogA1 ASP 285 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 2jogA1 ASP 285 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2jogA1 ALA 286 H 0.02 0.05 -0.19 -0.55 8.40 7.73 2jogA1 ALA 286 HA 0.06 0.22 0.83 -0.75 4.34 4.70 2jogA1 ALA 286 HB3 0.16 0.04 0.07 -0.04 1.41 1.65 2jogA1 GLY 287 H 0.08 0.15 -0.46 -0.55 8.43 7.66 2jogA1 GLY 287 HA2 0.14 -0.11 0.42 -0.51 4.01 3.94 2jogA1 GLY 287 HA3 -0.02 0.07 0.23 -0.51 4.01 3.78 2jogA1 TYR 288 H 0.22 -0.00 -0.48 -0.55 8.29 7.47 2jogA1 TYR 288 HA -0.02 0.37 0.61 -0.75 4.56 4.77 2jogA1 TYR 288 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 2jogA1 TYR 288 HB3 -0.06 0.10 -0.43 -0.04 2.98 2.55 2jogA1 TYR 288 HD2 -0.06 -0.02 -0.25 -0.04 7.15 6.78 2jogA1 TYR 288 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 2jogA1 ARG 289 H -0.12 0.48 0.23 -0.55 8.46 8.50 2jogA1 ARG 289 HA -0.59 0.05 0.61 -0.75 4.34 3.66 2jogA1 ARG 289 HB2 -0.24 -0.02 -0.33 -0.04 1.90 1.27 2jogA1 ARG 289 HB3 -0.46 -0.01 -0.08 -0.04 1.80 1.21 2jogA1 ARG 289 HG2 -0.36 0.01 0.08 -0.04 1.67 1.36 2jogA1 ARG 289 HG3 -0.26 -0.01 0.08 -0.04 1.67 1.43 2jogA1 ARG 289 HD2 -0.20 -0.03 -0.03 -0.04 3.22 2.92 2jogA1 ARG 289 HD3 -0.38 0.01 -0.10 -0.04 3.22 2.70 2jogA1 MET 290 H -0.40 0.15 0.13 -0.55 8.47 7.81 2jogA1 MET 290 HA -0.11 0.19 0.97 -0.75 4.52 4.82 2jogA1 MET 290 HB2 -0.17 -0.05 0.14 -0.04 2.15 2.02 2jogA1 MET 290 HB3 -0.07 0.10 -0.01 -0.04 2.03 2.02 2jogA1 MET 290 HG2 -0.05 0.05 -0.00 -0.04 2.63 2.58 2jogA1 MET 290 HG3 -0.08 -0.05 -0.07 -0.04 2.56 2.32 2jogA1 MET 290 HE3 -0.09 0.00 -0.04 -0.04 2.10 1.94 2jogA1 TYR 291 H 0.14 0.55 0.31 -0.55 8.29 8.74 2jogA1 TYR 291 HA 0.08 0.12 0.75 -0.75 4.56 4.76 2jogA1 TYR 291 HB2 0.09 0.02 0.15 -0.04 3.06 3.28 2jogA1 TYR 291 HB3 0.41 -0.05 0.15 -0.04 2.98 3.45 2jogA1 TYR 291 HD2 0.01 0.06 -0.26 -0.04 7.15 6.92 2jogA1 TYR 291 HE2 -0.12 0.00 -0.14 -0.04 6.85 6.55 2jogA1 ARG 292 H 0.42 0.14 0.19 -0.55 8.46 8.65 2jogA1 ARG 292 HA 0.03 0.00 0.39 -0.75 4.34 4.00 2jogA1 ARG 292 HB2 0.01 -0.05 0.22 -0.04 1.90 2.04 2jogA1 ARG 292 HB3 -0.49 0.12 0.03 -0.04 1.80 1.42 2jogA1 ARG 292 HG2 -0.13 -0.02 0.14 -0.04 1.67 1.62 2jogA1 ARG 292 HG3 -0.18 0.15 0.26 -0.04 1.67 1.86 2jogA1 ARG 292 HD2 -1.11 -0.05 0.07 -0.04 3.22 2.10 2jogA1 ARG 292 HD3 -0.54 0.05 0.06 -0.04 3.22 2.75 2jogA1 LYS 293 H 0.05 0.06 0.17 -0.55 8.42 8.15 2jogA1 LYS 293 HA 0.17 -0.06 0.88 -0.75 4.32 4.55 2jogA1 LYS 293 HB2 0.12 0.21 -0.15 -0.04 1.87 2.02 2jogA1 LYS 293 HB3 0.08 -0.06 -0.30 -0.04 1.79 1.48 2jogA1 LYS 293 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.36 2jogA1 LYS 293 HG3 0.06 -0.09 -0.06 -0.04 1.46 1.33 2jogA1 LYS 293 HD2 0.09 0.25 -0.10 -0.04 1.69 1.88 2jogA1 LYS 293 HD3 0.06 -0.03 -0.11 -0.04 1.68 1.56 2jogA1 LYS 293 HE2 0.05 -0.02 -0.17 -0.04 2.99 2.80 2jogA1 LYS 293 HE3 0.05 0.01 -0.12 -0.04 2.99 2.89 2jogA1 SER 294 H 0.16 0.63 0.31 -0.55 8.46 9.02 2jogA1 SER 294 HA 0.17 -0.01 0.52 -0.75 4.49 4.42 2jogA1 SER 294 HB2 0.08 0.06 0.17 -0.04 3.95 4.22 2jogA1 SER 294 HB3 0.11 0.15 0.26 -0.04 3.93 4.41 2jogA1 GLN 295 H 0.12 0.10 0.19 -0.55 8.47 8.34 2jogA1 GLN 295 HA 0.08 0.13 0.36 -0.75 4.36 4.18 2jogA1 GLN 295 HB2 0.11 0.00 0.13 -0.04 2.15 2.35 2jogA1 GLN 295 HB3 0.06 -0.03 0.07 -0.04 2.02 2.07 2jogA1 GLN 295 HG2 0.04 0.04 0.01 -0.04 2.40 2.45 2jogA1 GLN 295 HG3 0.05 0.01 0.07 -0.04 2.39 2.47 2jogA1 GLN 295 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 2jogA1 GLN 295 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 2jogA1 THR 296 H 0.06 -0.07 -0.32 -0.55 8.28 7.40 2jogA1 THR 296 HA 0.03 0.14 0.64 -0.75 4.39 4.45 2jogA1 THR 296 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 2jogA1 THR 296 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2jogA1 THR 297 H 0.05 -0.01 0.02 -0.55 8.28 7.80 2jogA1 THR 297 HA 0.04 0.17 0.77 -0.75 4.39 4.61 2jogA1 THR 297 HB 0.07 0.02 0.09 -0.04 4.32 4.46 2jogA1 THR 297 HG23 0.00 0.01 -0.04 -0.04 1.22 1.14 2jogA1 GLY 298 H 0.09 0.14 0.09 -0.55 8.43 8.21 2jogA1 GLY 298 HA2 0.14 0.52 2.33 -0.51 4.01 6.48 2jogA1 GLY 298 HA3 0.13 -0.01 0.37 -0.51 4.01 3.98 2jogA1 PHE 299 H 0.25 0.27 -0.95 -0.55 8.34 7.36 2jogA1 PHE 299 HA 0.08 0.22 0.89 -0.75 4.62 5.06 2jogA1 PHE 299 HB2 0.06 -0.12 -0.10 -0.04 3.15 2.95 2jogA1 PHE 299 HB3 0.08 0.15 -0.16 -0.04 3.06 3.08 2jogA1 PHE 299 HD2 0.13 0.05 -0.21 -0.04 7.28 7.20 2jogA1 PHE 299 HE2 0.29 -0.02 -0.08 -0.04 7.38 7.52 2jogA1 PHE 299 HZ 0.23 -0.04 -0.07 -0.04 7.32 7.39 2jogA1 PRO 300 HA 0.11 0.09 0.39 -0.51 4.44 4.53 2jogA1 PRO 300 HB2 0.07 0.09 -0.03 -0.04 2.28 2.37 2jogA1 PRO 300 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2jogA1 PRO 300 HG2 -0.13 -0.00 -0.00 -0.04 2.03 1.86 2jogA1 PRO 300 HG3 -0.19 0.02 0.03 -0.04 2.03 1.85 2jogA1 PRO 300 HD2 -0.97 0.07 0.16 -0.04 3.68 2.90 2jogA1 PRO 300 HD3 -0.32 0.17 0.16 -0.04 3.65 3.63 2jogA1 SER 301 H 0.22 0.62 0.32 -0.55 8.46 9.08 2jogA1 SER 301 HA 0.14 0.15 0.48 -0.75 4.49 4.50 2jogA1 SER 301 HB2 0.13 -0.10 0.00 -0.04 3.95 3.95 2jogA1 SER 301 HB3 0.21 -0.02 0.07 -0.04 3.93 4.14 2jogA1 LEU 302 H 0.22 0.17 -0.12 -0.55 8.37 8.10 2jogA1 LEU 302 HA 0.05 0.20 0.85 -0.75 4.35 4.69 2jogA1 LEU 302 HB2 -0.13 -0.00 -0.16 -0.04 1.64 1.31 2jogA1 LEU 302 HB3 -0.27 -0.11 -0.01 -0.04 1.64 1.22 2jogA1 LEU 302 HG -0.11 0.06 -0.17 -0.04 1.64 1.37 2jogA1 LEU 302 HD13 -0.17 0.08 0.04 -0.04 0.93 0.84 2jogA1 LEU 302 HD23 -1.09 -0.01 -0.08 -0.04 0.89 -0.34 2jogA1 ILE 303 H 0.08 0.69 0.31 -0.55 8.25 8.78 2jogA1 ILE 303 HA 0.15 0.19 0.98 -0.75 4.18 4.75 2jogA1 ILE 303 HB 0.07 -0.03 -0.00 -0.04 1.89 1.89 2jogA1 ILE 303 HG12 0.04 0.03 -0.04 -0.04 1.49 1.47 2jogA1 ILE 303 HG13 0.08 -0.05 -0.61 -0.04 1.21 0.59 2jogA1 ILE 303 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.74 2jogA1 ILE 303 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.68 2jogA1 THR 304 H 0.07 0.54 0.31 -0.55 8.28 8.65 2jogA1 THR 304 HA 0.09 0.49 1.09 -0.75 4.39 5.30 2jogA1 THR 304 HB 0.04 -0.08 0.11 -0.04 4.32 4.34 2jogA1 THR 304 HG23 0.02 -0.06 -0.22 -0.04 1.22 0.92 2jogA1 ILE 305 H 0.07 0.77 0.47 -0.55 8.25 9.01 2jogA1 ILE 305 HA 0.11 0.23 1.05 -0.75 4.18 4.81 2jogA1 ILE 305 HB 0.05 -0.03 -0.12 -0.04 1.89 1.75 2jogA1 ILE 305 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 2jogA1 ILE 305 HG13 0.02 -0.02 -0.16 -0.04 1.21 1.01 2jogA1 ILE 305 HG23 0.03 0.00 -0.29 -0.04 0.93 0.63 2jogA1 ILE 305 HD13 0.03 0.04 -0.31 -0.04 0.88 0.59 2jogA1 PHE 306 H 0.15 0.94 0.23 -0.55 8.34 9.11 2jogA1 PHE 306 HA -0.04 -0.06 1.06 -0.75 4.62 4.83 2jogA1 PHE 306 HB2 -0.05 0.11 -0.13 -0.04 3.15 3.04 2jogA1 PHE 306 HB3 -0.03 0.06 0.20 -0.04 3.06 3.25 2jogA1 PHE 306 HD2 -0.07 0.11 -0.07 -0.04 7.28 7.21 2jogA1 PHE 306 HE2 -0.17 0.09 -0.06 -0.04 7.38 7.20 2jogA1 PHE 306 HZ -0.63 -0.02 -0.06 -0.04 7.32 6.58 2jogA1 SER 307 H -0.31 0.07 0.07 -0.55 8.46 7.74 2jogA1 SER 307 HA 0.04 0.08 0.92 -0.75 4.49 4.77 2jogA1 SER 307 HB2 -0.11 0.19 -0.05 -0.04 3.95 3.93 2jogA1 SER 307 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 2jogA1 ALA 308 H -0.67 -0.03 -0.46 -0.55 8.40 6.69 2jogA1 ALA 308 HA -0.06 0.26 0.90 -0.75 4.34 4.69 2jogA1 ALA 308 HB3 -0.55 -0.00 -0.12 -0.04 1.41 0.70 2jogA1 PRO 309 HA 0.18 0.15 0.14 -0.51 4.44 4.40 2jogA1 PRO 309 HB2 0.14 -0.05 -0.11 -0.04 2.28 2.22 2jogA1 PRO 309 HB3 0.14 0.02 -0.15 -0.04 2.02 1.99 2jogA1 PRO 309 HG2 0.14 -0.05 -0.02 -0.04 2.03 2.07 2jogA1 PRO 309 HG3 0.16 0.15 -0.13 -0.04 2.03 2.17 2jogA1 PRO 309 HD2 0.09 0.12 0.14 -0.04 3.68 3.98 2jogA1 PRO 309 HD3 0.12 0.16 -0.33 -0.04 3.65 3.56 2jogA1 ASN 310 H 0.18 0.63 0.17 -0.55 8.53 8.96 2jogA1 ASN 310 HA 0.19 0.46 0.44 -0.75 4.76 5.10 2jogA1 ASN 310 HB2 0.13 -0.07 -0.05 -0.04 2.88 2.85 2jogA1 ASN 310 HB3 0.18 0.06 -0.03 -0.04 2.79 2.95 2jogA1 ASN 310 HD21 0.13 0.37 -0.14 -0.04 7.03 7.35 2jogA1 ASN 310 HD22 0.10 0.10 -0.60 -0.04 7.74 7.30 2jogA1 TYR 311 H 0.35 0.03 -0.16 -0.55 8.29 7.96 2jogA1 TYR 311 HA 0.16 0.10 0.26 -0.75 4.56 4.31 2jogA1 TYR 311 HB2 0.24 0.14 0.04 -0.04 3.06 3.44 2jogA1 TYR 311 HB3 -0.02 -0.09 0.02 -0.04 2.98 2.85 2jogA1 TYR 311 HD2 -0.07 0.03 -0.02 -0.04 7.15 7.04 2jogA1 TYR 311 HE2 -0.23 0.01 -0.03 -0.04 6.85 6.56 2jogA1 LEU 312 H -0.23 0.18 0.16 -0.55 8.37 7.92 2jogA1 LEU 312 HA -0.25 0.04 0.35 -0.75 4.35 3.74 2jogA1 LEU 312 HB2 -0.14 0.07 -0.08 -0.04 1.64 1.46 2jogA1 LEU 312 HB3 -0.14 0.04 0.22 -0.04 1.64 1.72 2jogA1 LEU 312 HG -1.67 -0.07 -0.12 -0.04 1.64 -0.26 2jogA1 LEU 312 HD13 -0.26 0.01 -0.04 -0.04 0.93 0.59 2jogA1 LEU 312 HD23 -0.33 0.01 0.05 -0.04 0.89 0.57 2jogA1 ASP 313 H 0.07 0.37 -0.55 -0.55 8.40 7.75 2jogA1 ASP 313 HA 0.14 0.14 0.26 -0.75 4.63 4.42 2jogA1 ASP 313 HB2 0.05 0.15 -0.14 -0.04 2.71 2.73 2jogA1 ASP 313 HB3 0.14 -0.02 0.15 -0.04 2.70 2.93 2jogA1 VAL 314 H 0.11 0.13 -1.05 -0.55 8.24 6.88 2jogA1 VAL 314 HA 0.06 0.17 0.84 -0.75 4.13 4.44 2jogA1 VAL 314 HB 0.21 -0.09 0.09 -0.04 2.12 2.29 2jogA1 VAL 314 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 2jogA1 VAL 314 HG23 0.05 0.08 -0.03 -0.04 0.95 1.01 2jogA1 TYR 315 H 0.46 0.21 0.06 -0.55 8.29 8.47 2jogA1 TYR 315 HA 0.05 0.02 0.39 -0.75 4.56 4.27 2jogA1 TYR 315 HB2 0.15 0.05 0.10 -0.04 3.06 3.32 2jogA1 TYR 315 HB3 0.09 -0.07 0.01 -0.04 2.98 2.97 2jogA1 TYR 315 HD2 0.03 -0.01 0.01 -0.04 7.15 7.14 2jogA1 TYR 315 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2jogA1 ASN 316 H 0.07 0.12 0.13 -0.55 8.53 8.30 2jogA1 ASN 316 HA 0.10 0.21 0.72 -0.75 4.76 5.04 2jogA1 ASN 316 HB2 0.03 0.07 0.11 -0.04 2.88 3.04 2jogA1 ASN 316 HB3 0.04 -0.04 0.17 -0.04 2.79 2.92 2jogA1 ASN 316 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 2jogA1 ASN 316 HD22 0.02 -0.00 0.05 -0.04 7.74 7.76 2jogA1 ASN 317 H 0.20 0.05 -0.61 -0.55 8.53 7.63 2jogA1 ASN 317 HA 0.10 0.16 0.64 -0.75 4.76 4.90 2jogA1 ASN 317 HB2 0.10 0.24 0.11 -0.04 2.88 3.29 2jogA1 ASN 317 HB3 0.16 -0.12 -0.01 -0.04 2.79 2.78 2jogA1 ASN 317 HD21 0.24 0.38 -0.12 -0.04 7.03 7.49 2jogA1 ASN 317 HD22 0.44 0.35 -0.07 -0.04 7.74 8.42 2jogA1 LYS 318 H 0.07 0.54 0.25 -0.55 8.42 8.72 2jogA1 LYS 318 HA 0.07 0.06 0.84 -0.75 4.32 4.54 2jogA1 LYS 318 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2jogA1 LYS 318 HB3 -0.04 0.19 0.12 -0.04 1.79 2.02 2jogA1 LYS 318 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 2jogA1 LYS 318 HG3 0.04 -0.00 -0.03 -0.04 1.46 1.43 2jogA1 LYS 318 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2jogA1 LYS 318 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 2jogA1 LYS 318 HE2 0.03 0.07 0.15 -0.04 2.99 3.21 2jogA1 LYS 318 HE3 0.02 -0.04 0.08 -0.04 2.99 3.01 2jogA1 ALA 319 H -0.04 0.63 0.28 -0.55 8.40 8.73 2jogA1 ALA 319 HA -0.01 0.29 0.97 -0.75 4.34 4.84 2jogA1 ALA 319 HB3 0.18 -0.03 -0.11 -0.04 1.41 1.41 2jogA1 ALA 320 H -0.18 0.46 0.40 -0.55 8.40 8.53 2jogA1 ALA 320 HA -1.41 0.25 0.72 -0.75 4.34 3.13 2jogA1 ALA 320 HB3 -0.33 0.01 -0.14 -0.04 1.41 0.91 2jogA1 VAL 321 H -0.04 0.51 0.31 -0.55 8.24 8.47 2jogA1 VAL 321 HA 0.03 0.11 0.93 -0.75 4.13 4.44 2jogA1 VAL 321 HB 0.05 0.14 -0.12 -0.04 2.12 2.14 2jogA1 VAL 321 HG13 0.11 -0.05 -0.14 -0.04 0.97 0.86 2jogA1 VAL 321 HG23 0.28 -0.01 -0.04 -0.04 0.95 1.15 2jogA1 LEU 322 H -0.00 0.45 0.24 -0.55 8.37 8.51 2jogA1 LEU 322 HA -0.02 0.11 0.69 -0.75 4.35 4.37 2jogA1 LEU 322 HB2 -0.00 0.02 0.13 -0.04 1.64 1.75 2jogA1 LEU 322 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.52 2jogA1 LEU 322 HG 0.01 -0.02 -0.11 -0.04 1.64 1.47 2jogA1 LEU 322 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2jogA1 LEU 322 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 2jogA1 LYS 323 H -0.01 0.54 0.28 -0.55 8.42 8.67 2jogA1 LYS 323 HA -0.04 0.18 1.02 -0.75 4.32 4.74 2jogA1 LYS 323 HB2 -0.04 0.03 -0.06 -0.04 1.87 1.75 2jogA1 LYS 323 HB3 -0.03 0.02 0.25 -0.04 1.79 1.98 2jogA1 LYS 323 HG2 -0.06 -0.02 -0.36 -0.04 1.46 0.98 2jogA1 LYS 323 HG3 -0.09 0.05 -0.12 -0.04 1.46 1.26 2jogA1 LYS 323 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.50 2jogA1 LYS 323 HD3 -0.06 -0.04 -0.11 -0.04 1.68 1.43 2jogA1 LYS 323 HE2 -0.08 0.07 -0.04 -0.04 2.99 2.90 2jogA1 LYS 323 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2jogA1 TYR 324 H 0.04 0.58 0.21 -0.55 8.29 8.57 2jogA1 TYR 324 HA -0.08 0.36 1.04 -0.75 4.56 5.13 2jogA1 TYR 324 HB2 -0.25 -0.03 -0.01 -0.04 3.06 2.72 2jogA1 TYR 324 HB3 -0.19 0.00 0.18 -0.04 2.98 2.94 2jogA1 TYR 324 HD2 -0.14 0.00 -0.21 -0.04 7.15 6.76 2jogA1 TYR 324 HE2 0.15 0.01 -0.17 -0.04 6.85 6.79 2jogA1 GLU 325 H -0.42 0.73 0.32 -0.55 8.60 8.68 2jogA1 GLU 325 HA -0.14 0.02 0.63 -0.75 4.29 4.05 2jogA1 GLU 325 HB2 -0.07 0.13 -0.18 -0.04 2.09 1.93 2jogA1 GLU 325 HB3 -0.11 0.05 -0.09 -0.04 1.99 1.81 2jogA1 GLU 325 HG2 -0.07 -0.18 0.11 -0.04 2.34 2.16 2jogA1 GLU 325 HG3 -0.05 0.07 0.02 -0.04 2.34 2.33 2jogA1 ASN 326 H -0.10 0.18 0.13 -0.55 8.53 8.19 2jogA1 ASN 326 HA -0.07 0.03 0.33 -0.75 4.76 4.30 2jogA1 ASN 326 HB2 -0.08 0.13 -0.13 -0.04 2.88 2.76 2jogA1 ASN 326 HB3 -0.05 0.02 0.16 -0.04 2.79 2.87 2jogA1 ASN 326 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.96 2jogA1 ASN 326 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 2jogA1 ASN 327 H -0.27 0.02 -0.29 -0.55 8.53 7.44 2jogA1 ASN 327 HA -0.22 -0.02 0.18 -0.75 4.76 3.94 2jogA1 ASN 327 HB2 -0.04 0.17 0.11 -0.04 2.88 3.09 2jogA1 ASN 327 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 2jogA1 ASN 327 HD21 -0.03 0.22 -0.49 -0.04 7.03 6.68 2jogA1 ASN 327 HD22 -0.01 -0.00 -0.15 -0.04 7.74 7.54 2jogA1 VAL 328 H -0.54 0.11 -0.35 -0.55 8.24 6.91 2jogA1 VAL 328 HA -0.05 0.11 0.88 -0.75 4.13 4.31 2jogA1 VAL 328 HB -0.13 0.03 0.10 -0.04 2.12 2.08 2jogA1 VAL 328 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 2jogA1 VAL 328 HG23 -0.08 0.02 -0.27 -0.04 0.95 0.58 2jogA1 MET 329 H 0.07 0.19 0.06 -0.55 8.47 8.23 2jogA1 MET 329 HA 0.06 0.25 0.89 -0.75 4.52 4.97 2jogA1 MET 329 HB2 0.31 -0.03 0.01 -0.04 2.15 2.40 2jogA1 MET 329 HB3 0.10 -0.00 0.12 -0.04 2.03 2.20 2jogA1 MET 329 HG2 0.09 0.04 -0.16 -0.04 2.63 2.55 2jogA1 MET 329 HG3 0.27 -0.03 -0.13 -0.04 2.56 2.63 2jogA1 MET 329 HE3 0.09 -0.00 -0.12 -0.04 2.10 2.03 2jogA1 ASN 330 H -0.02 0.85 0.28 -0.55 8.53 9.10 2jogA1 ASN 330 HA -0.02 0.09 0.86 -0.75 4.76 4.94 2jogA1 ASN 330 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.76 2jogA1 ASN 330 HB3 -0.03 0.06 0.15 -0.04 2.79 2.93 2jogA1 ASN 330 HD21 -0.03 -0.05 0.09 -0.04 7.03 7.00 2jogA1 ASN 330 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.64 2jogA1 ILE 331 H -0.06 0.18 0.15 -0.55 8.25 7.97 2jogA1 ILE 331 HA -0.08 0.27 0.96 -0.75 4.18 4.57 2jogA1 ILE 331 HB -0.27 -0.02 0.08 -0.04 1.89 1.64 2jogA1 ILE 331 HG12 -0.05 -0.00 -0.25 -0.04 1.49 1.15 2jogA1 ILE 331 HG13 -0.05 0.03 -0.12 -0.04 1.21 1.03 2jogA1 ILE 331 HG23 -0.47 0.00 -0.24 -0.04 0.93 0.18 2jogA1 ILE 331 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 2jogA1 ARG 332 H -0.05 0.55 0.26 -0.55 8.46 8.67 2jogA1 ARG 332 HA -0.03 0.12 0.91 -0.75 4.34 4.59 2jogA1 ARG 332 HB2 0.10 0.06 0.09 -0.04 1.90 2.11 2jogA1 ARG 332 HB3 0.33 -0.01 -0.10 -0.04 1.80 1.99 2jogA1 ARG 332 HG2 0.09 0.15 -0.12 -0.04 1.67 1.75 2jogA1 ARG 332 HG3 0.05 -0.03 0.02 -0.04 1.67 1.68 2jogA1 ARG 332 HD2 0.00 -0.10 -0.31 -0.04 3.22 2.77 2jogA1 ARG 332 HD3 0.02 0.05 -0.09 -0.04 3.22 3.16 2jogA1 GLN 333 H -0.10 0.15 0.20 -0.55 8.47 8.18 2jogA1 GLN 333 HA -0.74 0.32 1.13 -0.75 4.36 4.32 2jogA1 GLN 333 HB2 -0.18 -0.07 0.10 -0.04 2.15 1.97 2jogA1 GLN 333 HB3 -0.17 -0.02 -0.02 -0.04 2.02 1.76 2jogA1 GLN 333 HG2 -0.18 -0.09 -0.01 -0.04 2.40 2.08 2jogA1 GLN 333 HG3 -0.30 0.22 -0.03 -0.04 2.39 2.24 2jogA1 GLN 333 HE21 -0.39 0.47 -0.08 -0.04 6.97 6.92 2jogA1 GLN 333 HE22 -1.20 -0.13 -0.24 -0.04 7.69 6.08 2jogA1 PHE 334 H -0.69 0.85 0.37 -0.55 8.34 8.31 2jogA1 PHE 334 HA -0.01 0.08 0.68 -0.75 4.62 4.62 2jogA1 PHE 334 HB2 -0.01 0.12 -0.07 -0.04 3.15 3.15 2jogA1 PHE 334 HB3 -0.01 0.04 -0.00 -0.04 3.06 3.04 2jogA1 PHE 334 HD2 -0.03 0.07 -0.44 -0.04 7.28 6.85 2jogA1 PHE 334 HE2 -0.06 -0.01 -0.18 -0.04 7.38 7.09 2jogA1 PHE 334 HZ -0.08 -0.01 -0.34 -0.04 7.32 6.85 2jogA1 ASN 335 H 0.15 0.13 0.14 -0.55 8.53 8.42 2jogA1 ASN 335 HA 0.08 0.11 0.83 -0.75 4.76 5.02 2jogA1 ASN 335 HB2 0.06 -0.04 0.14 -0.04 2.88 3.00 2jogA1 ASN 335 HB3 0.06 -0.03 0.08 -0.04 2.79 2.85 2jogA1 ASN 335 HD21 0.08 -0.13 0.09 -0.04 7.03 7.03 2jogA1 ASN 335 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 2jogA1 CYS 336 H 0.09 0.07 0.12 -0.55 8.50 8.23 2jogA1 CYS 336 HA 0.13 0.07 0.35 -0.75 4.58 4.38 2jogA1 CYS 336 HB2 0.13 0.07 -0.00 -0.04 2.97 3.12 2jogA1 CYS 336 HB3 0.12 -0.05 -0.03 -0.04 2.97 2.97 2jogA1 SER 337 H 0.13 0.12 0.08 -0.55 8.46 8.25 2jogA1 SER 337 HA 0.06 0.21 0.89 -0.75 4.49 4.90 2jogA1 SER 337 HB2 0.16 -0.04 -0.19 -0.04 3.95 3.85 2jogA1 SER 337 HB3 0.08 0.02 0.12 -0.04 3.93 4.10 2jogA1 PRO 338 HA -0.10 0.05 0.44 -0.51 4.44 4.32 2jogA1 PRO 338 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 2jogA1 PRO 338 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2jogA1 PRO 338 HG2 0.09 0.04 0.10 -0.04 2.03 2.23 2jogA1 PRO 338 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 2jogA1 PRO 338 HD2 0.07 0.10 0.23 -0.04 3.68 4.04 2jogA1 PRO 338 HD3 0.04 0.14 0.17 -0.04 3.65 3.96 2jogA1 HIS 339 H -0.32 0.23 0.22 -0.55 8.41 7.99 2jogA1 HIS 339 HA -0.45 0.11 0.53 -0.75 4.63 4.08 2jogA1 HIS 339 HB2 -1.12 -0.02 0.11 -0.04 3.26 2.19 2jogA1 HIS 339 HB3 -0.65 0.05 -0.25 -0.04 3.20 2.31 2jogA1 HIS 339 HD2 -0.00 0.06 -0.09 -0.04 6.97 6.89 2jogA1 HIS 339 HE1 0.06 -0.06 -0.04 -0.04 7.75 7.68 2jogA1 PRO 340 HA 0.02 0.06 0.46 -0.51 4.44 4.47 2jogA1 PRO 340 HB2 -0.10 0.09 -0.02 -0.04 2.28 2.21 2jogA1 PRO 340 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2jogA1 PRO 340 HG2 0.47 -0.03 -0.00 -0.04 2.03 2.43 2jogA1 PRO 340 HG3 0.30 0.09 0.05 -0.04 2.03 2.43 2jogA1 PRO 340 HD2 -0.78 0.04 0.21 -0.04 3.68 3.11 2jogA1 PRO 340 HD3 -0.04 0.18 0.15 -0.04 3.65 3.91 2jogA1 TYR 341 H 0.02 0.12 0.18 -0.55 8.29 8.06 2jogA1 TYR 341 HA 0.03 0.14 0.73 -0.75 4.56 4.71 2jogA1 TYR 341 HB2 -0.06 0.04 0.09 -0.04 3.06 3.09 2jogA1 TYR 341 HB3 -0.12 -0.02 0.11 -0.04 2.98 2.91 2jogA1 TYR 341 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.06 2jogA1 TYR 341 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 2jogA1 TRP 342 H -0.43 0.23 0.16 -0.55 7.97 7.38 2jogA1 TRP 342 HA -0.23 0.15 0.93 -0.75 4.62 4.71 2jogA1 TRP 342 HB2 -0.57 -0.02 0.06 -0.04 3.23 2.66 2jogA1 TRP 342 HB3 -0.52 0.04 -0.01 -0.04 3.23 2.69 2jogA1 TRP 342 HD1 -0.05 0.01 -0.18 -0.04 7.22 6.97 2jogA1 TRP 342 HE1 0.28 0.01 -0.05 -0.04 10.20 10.40 2jogA1 TRP 342 HE3 0.09 -0.09 0.08 -0.04 7.59 7.62 2jogA1 TRP 342 HZ2 0.12 0.02 0.01 -0.04 7.44 7.55 2jogA1 TRP 342 HZ3 0.18 0.04 0.02 -0.04 7.13 7.33 2jogA1 TRP 342 HH2 0.09 0.02 0.02 -0.04 7.19 7.28 2jogA1 LEU 343 H 0.09 0.14 0.08 -0.55 8.37 8.14 2jogA1 LEU 343 HA -0.21 0.14 0.43 -0.75 4.35 3.95 2jogA1 LEU 343 HB2 0.12 -0.01 -0.01 -0.04 1.64 1.70 2jogA1 LEU 343 HB3 0.04 0.04 0.02 -0.04 1.64 1.71 2jogA1 LEU 343 HG -0.01 0.01 -0.02 -0.04 1.64 1.59 2jogA1 LEU 343 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 2jogA1 LEU 343 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 2jogA1 PRO 344 HA -0.01 0.07 0.50 -0.51 4.44 4.49 2jogA1 PRO 344 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 2jogA1 PRO 344 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 2jogA1 PRO 344 HG2 0.02 0.01 0.14 -0.04 2.03 2.15 2jogA1 PRO 344 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2jogA1 PRO 344 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 2jogA1 PRO 344 HD3 -0.04 0.20 0.21 -0.04 3.65 3.98 2jogA1 ASN 345 H 0.01 0.17 0.20 -0.55 8.53 8.36 2jogA1 ASN 345 HA -0.08 0.01 0.32 -0.75 4.76 4.26 2jogA1 ASN 345 HB2 0.01 -0.06 -0.36 -0.04 2.88 2.43 2jogA1 ASN 345 HB3 0.04 0.09 0.15 -0.04 2.79 3.03 2jogA1 ASN 345 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.95 2jogA1 ASN 345 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2jogA1 PHE 346 H -0.16 0.23 -0.47 -0.55 8.34 7.38 2jogA1 PHE 346 HA 0.22 0.02 0.17 -0.75 4.62 4.27 2jogA1 PHE 346 HB2 -0.08 0.23 -0.04 -0.04 3.15 3.21 2jogA1 PHE 346 HB3 -0.04 0.02 0.16 -0.04 3.06 3.16 2jogA1 PHE 346 HD2 -0.48 0.05 -0.18 -0.04 7.28 6.63 2jogA1 PHE 346 HE2 -0.81 0.03 -0.00 -0.04 7.38 6.56 2jogA1 PHE 346 HZ -0.84 -0.06 0.03 -0.04 7.32 6.41 2jogA1 MET 347 H 0.11 0.30 -0.74 -0.55 8.47 7.60 2jogA1 MET 347 HA 0.10 0.12 0.16 -0.75 4.52 4.15 2jogA1 MET 347 HB2 0.06 0.08 0.02 -0.04 2.15 2.27 2jogA1 MET 347 HB3 0.06 -0.05 0.03 -0.04 2.03 2.04 2jogA1 MET 347 HG2 0.06 -0.02 0.02 -0.04 2.63 2.65 2jogA1 MET 347 HG3 0.05 0.00 0.02 -0.04 2.56 2.60 2jogA1 MET 347 HE3 0.04 0.01 0.04 -0.04 2.10 2.15