============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 4 0.840 63.119 52.692 2.287 -99.200 -91.000 HIS 29 0.900 33.365 50.907 7.285 -99.200 -91.000 TYR 34 0.840 38.001 64.103 2.618 -99.200 -91.000 HIS 73 0.900 49.377 61.982 11.695 -99.200 -91.000 HIS 79 0.900 38.945 62.997 17.008 -99.200 -91.000 TYR 83 0.840 33.454 63.198 6.616 -99.200 -91.000 PHE 98 1.000 40.215 47.862 10.420 -99.200 -91.000 PHE 100 1.000 44.919 50.040 20.024 -99.200 -91.000 HIS 102 0.900 44.978 46.042 9.034 -99.200 -91.000 HIS 147 0.900 54.421 73.948 31.639 -99.200 -91.000 PHE 150 1.000 54.477 66.380 29.603 -99.200 -91.000 HIS 152 0.900 56.181 71.029 20.047 -99.200 -91.000 HIS 154 0.900 54.583 63.495 26.992 -99.200 -91.000 PHE 184 1.000 65.924 57.690 13.285 -99.200 -91.000 PHE 192 1.000 57.224 68.159 11.122 -99.200 -91.000 TYR 209 0.840 61.586 73.654 20.871 -99.200 -91.000 PHE 221 1.000 66.649 71.045 21.387 -99.200 -91.000 PHE 236 1.000 70.226 49.341 14.595 -99.200 -91.000 TYR 250 0.840 60.480 65.312 4.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1oA1 PRO 13 HA -0.10 0.02 0.11 -0.51 4.44 3.96 2j1oA1 PRO 13 HB2 -0.01 0.03 0.02 -0.04 2.28 2.29 2j1oA1 PRO 13 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.97 2j1oA1 PRO 13 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 2j1oA1 PRO 13 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 2j1oA1 PRO 13 HD2 0.03 -0.17 0.07 -0.04 3.68 3.57 2j1oA1 PRO 13 HD3 0.02 0.09 0.03 -0.04 3.65 3.75 2j1oA1 ILE 14 H 0.03 0.14 0.11 -0.55 8.25 7.97 2j1oA1 ILE 14 HA 0.04 0.18 0.38 -0.75 4.18 4.02 2j1oA1 ILE 14 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 2j1oA1 ILE 14 HG12 0.03 0.07 -0.01 -0.04 1.49 1.55 2j1oA1 ILE 14 HG13 0.02 -0.08 0.10 -0.04 1.21 1.21 2j1oA1 ILE 14 HG23 0.03 0.03 -0.04 -0.04 0.93 0.91 2j1oA1 ILE 14 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 2j1oA1 SER 15 H 0.03 0.10 0.07 -0.55 8.46 8.12 2j1oA1 SER 15 HA 0.01 0.10 0.47 -0.75 4.49 4.32 2j1oA1 SER 15 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 2j1oA1 SER 15 HB3 0.04 -0.05 0.09 -0.04 3.93 3.97 2j1oA1 TYR 16 H 0.14 0.11 -0.33 -0.55 8.29 7.65 2j1oA1 TYR 16 HA -0.02 0.01 0.32 -0.75 4.56 4.12 2j1oA1 TYR 16 HB2 -0.02 -0.00 0.02 -0.04 3.06 3.01 2j1oA1 TYR 16 HB3 -0.03 0.41 -0.04 -0.04 2.98 3.28 2j1oA1 TYR 16 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 2j1oA1 TYR 16 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.74 2j1oA1 ILE 17 H 0.15 0.41 -0.33 -0.55 8.25 7.94 2j1oA1 ILE 17 HA 0.02 0.03 0.31 -0.75 4.18 3.78 2j1oA1 ILE 17 HB 0.04 -0.02 0.05 -0.04 1.89 1.91 2j1oA1 ILE 17 HG12 -0.11 -0.00 -0.02 -0.04 1.49 1.32 2j1oA1 ILE 17 HG13 -0.05 0.03 -0.01 -0.04 1.21 1.14 2j1oA1 ILE 17 HG23 0.15 0.04 0.07 -0.04 0.93 1.16 2j1oA1 ILE 17 HD13 -0.15 -0.02 -0.26 -0.04 0.88 0.40 2j1oA1 ILE 18 H -0.02 0.40 0.02 -0.55 8.25 8.10 2j1oA1 ILE 18 HA -0.06 0.09 0.62 -0.75 4.18 4.08 2j1oA1 ILE 18 HB -0.03 0.07 0.19 -0.04 1.89 2.09 2j1oA1 ILE 18 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 2j1oA1 ILE 18 HG13 -0.04 0.01 0.08 -0.04 1.21 1.21 2j1oA1 ILE 18 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 2j1oA1 ILE 18 HD13 -0.06 -0.00 -0.00 -0.04 0.88 0.78 2j1oA1 ARG 19 H -0.07 0.65 -0.10 -0.55 8.46 8.38 2j1oA1 ARG 19 HA -0.07 0.02 0.43 -0.75 4.34 3.97 2j1oA1 ARG 19 HB2 -0.17 0.12 0.07 -0.04 1.90 1.88 2j1oA1 ARG 19 HB3 -0.09 -0.04 0.01 -0.04 1.80 1.63 2j1oA1 ARG 19 HG2 -0.04 0.04 -0.39 -0.04 1.67 1.24 2j1oA1 ARG 19 HG3 -0.04 -0.04 -0.09 -0.04 1.67 1.46 2j1oA1 ARG 19 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 2j1oA1 ARG 19 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.05 2j1oA1 LYS 20 H -0.24 0.64 -0.09 -0.55 8.42 8.17 2j1oA1 LYS 20 HA -0.18 -0.03 0.38 -0.75 4.32 3.73 2j1oA1 LYS 20 HB2 -0.34 0.13 0.22 -0.04 1.87 1.85 2j1oA1 LYS 20 HB3 -0.14 0.01 0.02 -0.04 1.79 1.64 2j1oA1 LYS 20 HG2 -0.23 0.00 0.02 -0.04 1.46 1.21 2j1oA1 LYS 20 HG3 -0.19 -0.06 0.04 -0.04 1.46 1.21 2j1oA1 LYS 20 HD2 -0.67 0.10 0.03 -0.04 1.69 1.11 2j1oA1 LYS 20 HD3 -1.33 -0.02 -0.04 -0.04 1.68 0.25 2j1oA1 LYS 20 HE2 -0.18 -0.03 -0.03 -0.04 2.99 2.72 2j1oA1 LYS 20 HE3 -0.24 -0.02 -0.07 -0.04 2.99 2.63 2j1oA1 ALA 21 H -0.09 0.59 -0.14 -0.55 8.40 8.21 2j1oA1 ALA 21 HA -0.06 -0.03 0.36 -0.75 4.34 3.86 2j1oA1 ALA 21 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2j1oA1 ASP 22 H -0.06 0.51 -0.24 -0.55 8.40 8.06 2j1oA1 ASP 22 HA -0.03 0.02 0.41 -0.75 4.63 4.28 2j1oA1 ASP 22 HB2 -0.04 0.03 0.12 -0.04 2.71 2.79 2j1oA1 ASP 22 HB3 -0.05 0.12 0.14 -0.04 2.70 2.87 2j1oA1 SER 23 H -0.06 0.49 -0.12 -0.55 8.46 8.23 2j1oA1 SER 23 HA -0.03 -0.00 0.47 -0.75 4.49 4.17 2j1oA1 SER 23 HB2 -0.07 0.14 0.13 -0.04 3.95 4.11 2j1oA1 SER 23 HB3 -0.04 -0.07 -0.02 -0.04 3.93 3.76 2j1oA1 VAL 24 H -0.05 0.59 -0.15 -0.55 8.24 8.08 2j1oA1 VAL 24 HA -0.02 -0.02 0.43 -0.75 4.13 3.76 2j1oA1 VAL 24 HB -0.04 0.18 0.16 -0.04 2.12 2.38 2j1oA1 VAL 24 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 2j1oA1 VAL 24 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 2j1oA1 ASN 25 H -0.03 0.69 -0.04 -0.55 8.53 8.60 2j1oA1 ASN 25 HA -0.02 0.03 0.44 -0.75 4.76 4.46 2j1oA1 ASN 25 HB2 -0.02 0.10 0.18 -0.04 2.88 3.10 2j1oA1 ASN 25 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 2j1oA1 ASN 25 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 2j1oA1 ASN 25 HD22 -0.02 -0.07 -0.08 -0.04 7.74 7.53 2j1oA1 LYS 26 H -0.02 0.48 -0.21 -0.55 8.42 8.12 2j1oA1 LYS 26 HA -0.01 0.02 0.40 -0.75 4.32 3.98 2j1oA1 LYS 26 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 2j1oA1 LYS 26 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 2j1oA1 LYS 26 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2j1oA1 LYS 26 HG3 -0.02 0.18 0.06 -0.04 1.46 1.65 2j1oA1 LYS 26 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 2j1oA1 LYS 26 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2j1oA1 LYS 26 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2j1oA1 LYS 26 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 2j1oA1 ALA 27 H -0.01 0.54 -0.12 -0.55 8.40 8.27 2j1oA1 ALA 27 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2j1oA1 ALA 27 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 2j1oA1 LEU 28 H -0.01 0.68 -0.09 -0.55 8.37 8.40 2j1oA1 LEU 28 HA -0.02 -0.01 0.47 -0.75 4.35 4.04 2j1oA1 LEU 28 HB2 -0.01 0.14 0.11 -0.04 1.64 1.84 2j1oA1 LEU 28 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.49 2j1oA1 LEU 28 HG -0.01 0.05 0.02 -0.04 1.64 1.66 2j1oA1 LEU 28 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2j1oA1 LEU 28 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 2j1oA1 ASP 29 H -0.01 0.47 -0.20 -0.55 8.40 8.11 2j1oA1 ASP 29 HA -0.00 0.05 0.34 -0.75 4.63 4.26 2j1oA1 ASP 29 HB2 -0.00 0.09 0.12 -0.04 2.71 2.88 2j1oA1 ASP 29 HB3 -0.00 0.10 0.12 -0.04 2.70 2.88 2j1oA1 SER 30 H 0.00 0.42 -0.17 -0.55 8.46 8.17 2j1oA1 SER 30 HA 0.01 0.03 0.49 -0.75 4.49 4.26 2j1oA1 SER 30 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 2j1oA1 SER 30 HB3 0.03 -0.07 -0.00 -0.04 3.93 3.84 2j1oA1 ALA 31 H -0.00 0.47 -0.26 -0.55 8.40 8.06 2j1oA1 ALA 31 HA 0.05 -0.00 0.46 -0.75 4.34 4.09 2j1oA1 ALA 31 HB3 -0.21 -0.02 0.06 -0.04 1.41 1.20 2j1oA1 VAL 32 H -0.02 0.39 -0.42 -0.55 8.24 7.65 2j1oA1 VAL 32 HA -0.15 0.13 0.81 -0.75 4.13 4.17 2j1oA1 VAL 32 HB -0.03 0.03 0.11 -0.04 2.12 2.20 2j1oA1 VAL 32 HG13 -0.08 -0.03 -0.06 -0.04 0.97 0.76 2j1oA1 VAL 32 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.69 2j1oA1 PRO 33 HA -0.03 0.10 0.51 -0.51 4.44 4.52 2j1oA1 PRO 33 HB2 -0.06 0.01 -0.10 -0.04 2.28 2.09 2j1oA1 PRO 33 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 2j1oA1 PRO 33 HG2 -0.10 -0.07 -0.14 -0.04 2.03 1.68 2j1oA1 PRO 33 HG3 -0.03 0.03 -0.05 -0.04 2.03 1.94 2j1oA1 PRO 33 HD2 -0.09 0.13 -0.08 -0.04 3.68 3.60 2j1oA1 PRO 33 HD3 -0.01 0.34 -0.56 -0.04 3.65 3.37 2j1oA1 LEU 34 H -0.04 0.09 0.12 -0.55 8.37 8.00 2j1oA1 LEU 34 HA -0.05 0.08 0.61 -0.75 4.35 4.25 2j1oA1 LEU 34 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.67 2j1oA1 LEU 34 HB3 -0.03 -0.06 -0.05 -0.04 1.64 1.46 2j1oA1 LEU 34 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 2j1oA1 LEU 34 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2j1oA1 LEU 34 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 2j1oA1 ARG 35 H -0.42 0.34 0.17 -0.55 8.46 7.99 2j1oA1 ARG 35 HA -0.15 0.05 0.46 -0.75 4.34 3.95 2j1oA1 ARG 35 HB2 -0.19 -0.09 0.08 -0.04 1.90 1.65 2j1oA1 ARG 35 HB3 -0.19 0.09 -0.16 -0.04 1.80 1.50 2j1oA1 ARG 35 HG2 -0.55 0.16 -0.25 -0.04 1.67 0.99 2j1oA1 ARG 35 HG3 -1.01 0.01 -0.30 -0.04 1.67 0.33 2j1oA1 ARG 35 HD2 -0.16 -0.04 -0.06 -0.04 3.22 2.92 2j1oA1 ARG 35 HD3 -0.16 0.00 -0.09 -0.04 3.22 2.93 2j1oA1 GLU 36 H -0.11 0.13 0.08 -0.55 8.60 8.16 2j1oA1 GLU 36 HA -0.02 -0.16 0.38 -0.75 4.29 3.73 2j1oA1 GLU 36 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 2j1oA1 GLU 36 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 2j1oA1 GLU 36 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 2j1oA1 GLU 36 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 2j1oA1 PRO 37 HA 0.03 -0.03 0.45 -0.51 4.44 4.38 2j1oA1 PRO 37 HB2 0.03 -0.16 0.04 -0.04 2.28 2.15 2j1oA1 PRO 37 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2j1oA1 PRO 37 HG2 0.05 -0.01 0.15 -0.04 2.03 2.19 2j1oA1 PRO 37 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 2j1oA1 PRO 37 HD2 0.21 0.23 0.51 -0.04 3.68 4.58 2j1oA1 PRO 37 HD3 0.06 0.09 0.06 -0.04 3.65 3.82 2j1oA1 LEU 38 H 0.02 0.12 0.16 -0.55 8.37 8.13 2j1oA1 LEU 38 HA 0.03 0.34 0.22 -0.75 4.35 4.19 2j1oA1 LEU 38 HB2 0.00 -0.05 0.11 -0.04 1.64 1.67 2j1oA1 LEU 38 HB3 0.00 0.06 -0.06 -0.04 1.64 1.61 2j1oA1 LEU 38 HG -0.02 -0.10 -0.20 -0.04 1.64 1.28 2j1oA1 LEU 38 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 2j1oA1 LEU 38 HD23 -0.04 0.06 -0.24 -0.04 0.89 0.62 2j1oA1 LYS 39 H 0.01 0.06 -0.01 -0.55 8.42 7.92 2j1oA1 LYS 39 HA -0.01 0.16 0.48 -0.75 4.32 4.19 2j1oA1 LYS 39 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 2j1oA1 LYS 39 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2j1oA1 LYS 39 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 2j1oA1 LYS 39 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 2j1oA1 LYS 39 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2j1oA1 LYS 39 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2j1oA1 LYS 39 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 2j1oA1 LYS 39 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2j1oA1 ILE 40 H -0.01 0.07 -0.33 -0.55 8.25 7.43 2j1oA1 ILE 40 HA -0.14 0.05 0.48 -0.75 4.18 3.82 2j1oA1 ILE 40 HB -0.13 0.17 0.05 -0.04 1.89 1.94 2j1oA1 ILE 40 HG12 -0.03 -0.13 0.00 -0.04 1.49 1.29 2j1oA1 ILE 40 HG13 -0.05 0.06 -0.00 -0.04 1.21 1.17 2j1oA1 ILE 40 HG23 -0.17 0.01 -0.14 -0.04 0.93 0.59 2j1oA1 ILE 40 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.70 2j1oA1 HIS 41 H 0.09 0.47 -0.06 -0.55 8.41 8.37 2j1oA1 HIS 41 HA -0.09 0.05 0.49 -0.75 4.63 4.33 2j1oA1 HIS 41 HB2 -0.06 0.04 0.21 -0.04 3.26 3.41 2j1oA1 HIS 41 HB3 -0.07 0.07 0.03 -0.04 3.20 3.18 2j1oA1 HIS 41 HD2 -0.18 0.12 -0.05 -0.04 6.97 6.81 2j1oA1 HIS 41 HE1 -0.08 -0.00 -0.14 -0.04 7.75 7.48 2j1oA1 GLU 42 H 0.02 0.58 -0.12 -0.55 8.60 8.53 2j1oA1 GLU 42 HA 0.03 0.05 0.43 -0.75 4.29 4.03 2j1oA1 GLU 42 HB2 0.01 0.01 0.10 -0.04 2.09 2.18 2j1oA1 GLU 42 HB3 -0.02 0.06 0.15 -0.04 1.99 2.14 2j1oA1 GLU 42 HG2 0.05 0.01 -0.18 -0.04 2.34 2.18 2j1oA1 GLU 42 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 2j1oA1 ALA 43 H -0.19 0.40 -0.25 -0.55 8.40 7.81 2j1oA1 ALA 43 HA -0.42 0.02 0.38 -0.75 4.34 3.56 2j1oA1 ALA 43 HB3 -0.85 0.01 0.02 -0.04 1.41 0.54 2j1oA1 MET 44 H -0.16 0.58 -0.08 -0.55 8.47 8.27 2j1oA1 MET 44 HA -0.07 -0.00 0.47 -0.75 4.52 4.16 2j1oA1 MET 44 HB2 -0.13 0.13 0.14 -0.04 2.15 2.26 2j1oA1 MET 44 HB3 -0.10 -0.01 -0.03 -0.04 2.03 1.84 2j1oA1 MET 44 HG2 -0.13 0.06 0.06 -0.04 2.63 2.58 2j1oA1 MET 44 HG3 -0.20 0.14 0.07 -0.04 2.56 2.53 2j1oA1 MET 44 HE3 -0.21 0.01 -0.16 -0.04 2.10 1.69 2j1oA1 ARG 45 H -0.01 0.63 -0.16 -0.55 8.46 8.37 2j1oA1 ARG 45 HA -0.00 0.04 0.44 -0.75 4.34 4.06 2j1oA1 ARG 45 HB2 0.04 0.05 0.13 -0.04 1.90 2.08 2j1oA1 ARG 45 HB3 0.03 -0.08 -0.01 -0.04 1.80 1.70 2j1oA1 ARG 45 HG2 0.00 0.08 0.05 -0.04 1.67 1.77 2j1oA1 ARG 45 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 2j1oA1 ARG 45 HD2 0.01 0.14 -0.20 -0.04 3.22 3.13 2j1oA1 ARG 45 HD3 0.03 -0.11 -0.22 -0.04 3.22 2.88 2j1oA1 TYR 46 H 0.17 0.59 -0.08 -0.55 8.29 8.41 2j1oA1 TYR 46 HA 0.05 0.00 0.42 -0.75 4.56 4.29 2j1oA1 TYR 46 HB2 0.16 -0.01 0.11 -0.04 3.06 3.28 2j1oA1 TYR 46 HB3 0.26 0.05 0.15 -0.04 2.98 3.40 2j1oA1 TYR 46 HD2 0.15 -0.01 -0.02 -0.04 7.15 7.23 2j1oA1 TYR 46 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2j1oA1 SER 47 H 0.12 0.46 -0.19 -0.55 8.46 8.30 2j1oA1 SER 47 HA -0.17 0.02 0.43 -0.75 4.49 4.01 2j1oA1 SER 47 HB2 0.04 0.13 0.13 -0.04 3.95 4.20 2j1oA1 SER 47 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.85 2j1oA1 LEU 48 H -0.03 0.44 -0.19 -0.55 8.37 8.04 2j1oA1 LEU 48 HA -0.03 0.02 0.49 -0.75 4.35 4.07 2j1oA1 LEU 48 HB2 -0.02 0.08 0.10 -0.04 1.64 1.75 2j1oA1 LEU 48 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 2j1oA1 LEU 48 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 2j1oA1 LEU 48 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2j1oA1 LEU 48 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2j1oA1 LEU 49 H -0.06 0.59 -0.09 -0.55 8.37 8.26 2j1oA1 LEU 49 HA -0.03 0.12 0.61 -0.75 4.35 4.30 2j1oA1 LEU 49 HB2 -0.01 0.10 0.04 -0.04 1.64 1.74 2j1oA1 LEU 49 HB3 -0.01 -0.09 0.08 -0.04 1.64 1.58 2j1oA1 LEU 49 HG -0.01 0.04 0.03 -0.04 1.64 1.67 2j1oA1 LEU 49 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2j1oA1 LEU 49 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 2j1oA1 ALA 50 H -0.19 0.35 -0.15 -0.55 8.40 7.87 2j1oA1 ALA 50 HA -0.07 0.03 0.20 -0.75 4.34 3.74 2j1oA1 ALA 50 HB3 -0.39 -0.01 0.14 -0.04 1.41 1.10 2j1oA1 GLY 51 H -0.07 0.33 -0.32 -0.55 8.43 7.83 2j1oA1 GLY 51 HA2 -0.02 0.04 0.23 -0.51 4.01 3.74 2j1oA1 GLY 51 HA3 -0.03 0.05 0.55 -0.51 4.01 4.07 2j1oA1 GLY 52 H -0.00 0.16 0.06 -0.55 8.43 8.10 2j1oA1 GLY 52 HA2 0.02 -0.01 0.32 -0.51 4.01 3.82 2j1oA1 GLY 52 HA3 0.01 0.20 0.76 -0.51 4.01 4.47 2j1oA1 LYS 53 H 0.01 0.15 0.17 -0.55 8.42 8.20 2j1oA1 LYS 53 HA -0.03 0.18 0.69 -0.75 4.32 4.41 2j1oA1 LYS 53 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.85 2j1oA1 LYS 53 HB3 -0.06 0.04 0.08 -0.04 1.79 1.80 2j1oA1 LYS 53 HG2 0.14 0.06 0.03 -0.04 1.46 1.64 2j1oA1 LYS 53 HG3 0.04 0.05 0.03 -0.04 1.46 1.54 2j1oA1 LYS 53 HD2 0.08 0.07 -0.01 -0.04 1.69 1.80 2j1oA1 LYS 53 HD3 0.04 -0.13 -0.04 -0.04 1.68 1.51 2j1oA1 LYS 53 HE2 0.05 0.00 0.05 -0.04 2.99 3.05 2j1oA1 LYS 53 HE3 0.08 0.08 0.02 -0.04 2.99 3.13 2j1oA1 ARG 54 H -0.03 0.04 -0.08 -0.55 8.46 7.84 2j1oA1 ARG 54 HA -0.04 0.04 0.27 -0.75 4.34 3.86 2j1oA1 ARG 54 HB2 -0.05 0.20 0.07 -0.04 1.90 2.08 2j1oA1 ARG 54 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.78 2j1oA1 ARG 54 HG2 -0.03 0.11 -0.55 -0.04 1.67 1.16 2j1oA1 ARG 54 HG3 -0.03 0.07 -0.10 -0.04 1.67 1.57 2j1oA1 ARG 54 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2j1oA1 ARG 54 HD3 -0.01 -0.12 -0.04 -0.04 3.22 3.02 2j1oA1 VAL 55 H -0.10 0.06 -0.14 -0.55 8.24 7.51 2j1oA1 VAL 55 HA -0.07 0.12 0.19 -0.75 4.13 3.62 2j1oA1 VAL 55 HB -0.15 -0.02 0.06 -0.04 2.12 1.97 2j1oA1 VAL 55 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.77 2j1oA1 VAL 55 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.83 2j1oA1 ARG 56 H -0.15 0.07 -0.16 -0.55 8.46 7.67 2j1oA1 ARG 56 HA -0.08 0.08 0.37 -0.75 4.34 3.95 2j1oA1 ARG 56 HB2 -0.13 0.03 0.02 -0.04 1.90 1.77 2j1oA1 ARG 56 HB3 -0.09 0.04 -0.06 -0.04 1.80 1.65 2j1oA1 ARG 56 HG2 -0.14 0.03 -0.08 -0.04 1.67 1.44 2j1oA1 ARG 56 HG3 -0.23 -0.10 -0.03 -0.04 1.67 1.27 2j1oA1 ARG 56 HD2 -0.47 -0.01 -0.01 -0.04 3.22 2.69 2j1oA1 ARG 56 HD3 -0.15 0.06 -0.07 -0.04 3.22 3.01 2j1oA1 PRO 57 HA -0.03 0.06 0.59 -0.51 4.44 4.55 2j1oA1 PRO 57 HB2 -0.03 0.01 -0.10 -0.04 2.28 2.13 2j1oA1 PRO 57 HB3 -0.02 0.27 -0.03 -0.04 2.02 2.20 2j1oA1 PRO 57 HG2 -0.04 0.15 0.06 -0.04 2.03 2.16 2j1oA1 PRO 57 HG3 -0.02 0.09 0.02 -0.04 2.03 2.07 2j1oA1 PRO 57 HD2 -0.07 -0.20 -0.22 -0.04 3.68 3.15 2j1oA1 PRO 57 HD3 -0.05 0.14 0.01 -0.04 3.65 3.72 2j1oA1 VAL 58 H -0.04 0.64 -0.17 -0.55 8.24 8.11 2j1oA1 VAL 58 HA -0.02 -0.01 0.46 -0.75 4.13 3.81 2j1oA1 VAL 58 HB -0.02 0.09 0.05 -0.04 2.12 2.19 2j1oA1 VAL 58 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.85 2j1oA1 VAL 58 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.85 2j1oA1 LEU 59 H -0.01 0.59 -0.19 -0.55 8.37 8.22 2j1oA1 LEU 59 HA 0.03 -0.03 0.45 -0.75 4.35 4.06 2j1oA1 LEU 59 HB2 0.03 0.01 0.10 -0.04 1.64 1.75 2j1oA1 LEU 59 HB3 -0.01 0.15 0.18 -0.04 1.64 1.93 2j1oA1 LEU 59 HG 0.03 -0.02 -0.30 -0.04 1.64 1.30 2j1oA1 LEU 59 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 2j1oA1 LEU 59 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 2j1oA1 CYS 60 H -0.01 0.52 -0.17 -0.55 8.50 8.29 2j1oA1 CYS 60 HA -0.02 0.14 0.43 -0.75 4.58 4.37 2j1oA1 CYS 60 HB2 -0.02 0.03 0.12 -0.04 2.97 3.05 2j1oA1 CYS 60 HB3 -0.02 0.10 0.19 -0.04 2.97 3.20 2j1oA1 ILE 61 H -0.01 0.57 -0.12 -0.55 8.25 8.14 2j1oA1 ILE 61 HA -0.00 -0.01 0.36 -0.75 4.18 3.78 2j1oA1 ILE 61 HB -0.01 0.09 0.14 -0.04 1.89 2.07 2j1oA1 ILE 61 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 2j1oA1 ILE 61 HG13 -0.02 0.10 0.02 -0.04 1.21 1.28 2j1oA1 ILE 61 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2j1oA1 ILE 61 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.69 2j1oA1 ALA 62 H 0.05 0.64 -0.13 -0.55 8.40 8.42 2j1oA1 ALA 62 HA 0.11 -0.03 0.31 -0.75 4.34 3.99 2j1oA1 ALA 62 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2j1oA1 ALA 63 H -0.03 0.59 -0.29 -0.55 8.40 8.11 2j1oA1 ALA 63 HA -0.16 -0.00 0.40 -0.75 4.34 3.82 2j1oA1 ALA 63 HB3 -0.06 0.02 0.13 -0.04 1.41 1.47 2j1oA1 CYS 64 H -0.02 0.51 -0.13 -0.55 8.50 8.31 2j1oA1 CYS 64 HA -0.02 0.18 0.40 -0.75 4.58 4.39 2j1oA1 CYS 64 HB2 -0.01 -0.02 0.16 -0.04 2.97 3.06 2j1oA1 CYS 64 HB3 -0.01 0.15 0.16 -0.04 2.97 3.23 2j1oA1 GLU 65 H -0.00 0.58 -0.12 -0.55 8.60 8.51 2j1oA1 GLU 65 HA 0.00 0.27 0.45 -0.75 4.29 4.26 2j1oA1 GLU 65 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 2j1oA1 GLU 65 HB3 0.02 -0.08 0.02 -0.04 1.99 1.92 2j1oA1 GLU 65 HG2 0.03 0.03 0.05 -0.04 2.34 2.40 2j1oA1 GLU 65 HG3 0.04 0.16 0.02 -0.04 2.34 2.51 2j1oA1 LEU 66 H -0.08 0.48 -0.26 -0.55 8.37 7.96 2j1oA1 LEU 66 HA -0.10 -0.06 0.35 -0.75 4.35 3.79 2j1oA1 LEU 66 HB2 -0.25 0.10 0.12 -0.04 1.64 1.56 2j1oA1 LEU 66 HB3 -0.23 0.16 0.13 -0.04 1.64 1.66 2j1oA1 LEU 66 HG -0.48 -0.05 -0.18 -0.04 1.64 0.90 2j1oA1 LEU 66 HD13 -0.35 -0.03 -0.16 -0.04 0.93 0.35 2j1oA1 LEU 66 HD23 -1.03 -0.01 -0.06 -0.04 0.89 -0.24 2j1oA1 VAL 67 H -0.03 0.41 -0.33 -0.55 8.24 7.74 2j1oA1 VAL 67 HA 0.10 0.04 0.67 -0.75 4.13 4.20 2j1oA1 VAL 67 HB 0.06 -0.10 0.09 -0.04 2.12 2.13 2j1oA1 VAL 67 HG13 0.09 0.00 -0.03 -0.04 0.97 0.98 2j1oA1 VAL 67 HG23 0.01 0.11 -0.11 -0.04 0.95 0.92 2j1oA1 GLY 68 H 0.00 0.35 -0.43 -0.55 8.43 7.82 2j1oA1 GLY 68 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 2j1oA1 GLY 68 HA3 0.01 0.07 0.57 -0.51 4.01 4.16 2j1oA1 GLY 69 H 0.00 0.53 0.10 -0.55 8.43 8.51 2j1oA1 GLY 69 HA2 0.00 0.09 0.77 -0.51 4.01 4.36 2j1oA1 GLY 69 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 2j1oA1 GLU 70 H -0.00 0.13 0.15 -0.55 8.60 8.33 2j1oA1 GLU 70 HA 0.00 0.12 0.58 -0.75 4.29 4.24 2j1oA1 GLU 70 HB2 -0.00 0.10 0.16 -0.04 2.09 2.31 2j1oA1 GLU 70 HB3 -0.01 -0.14 0.02 -0.04 1.99 1.82 2j1oA1 GLU 70 HG2 -0.00 0.03 0.11 -0.04 2.34 2.43 2j1oA1 GLU 70 HG3 -0.00 0.08 0.05 -0.04 2.34 2.42 2j1oA1 GLU 71 H -0.00 0.18 0.15 -0.55 8.60 8.38 2j1oA1 GLU 71 HA -0.01 0.13 0.29 -0.75 4.29 3.95 2j1oA1 GLU 71 HB2 -0.02 0.06 0.09 -0.04 2.09 2.17 2j1oA1 GLU 71 HB3 -0.02 -0.04 0.11 -0.04 1.99 1.99 2j1oA1 GLU 71 HG2 -0.02 0.01 -0.62 -0.04 2.34 1.66 2j1oA1 GLU 71 HG3 -0.03 0.00 -0.07 -0.04 2.34 2.20 2j1oA1 SER 72 H -0.01 0.06 -0.27 -0.55 8.46 7.69 2j1oA1 SER 72 HA -0.01 0.08 0.33 -0.75 4.49 4.13 2j1oA1 SER 72 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 2j1oA1 SER 72 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2j1oA1 LEU 73 H -0.01 0.34 -0.35 -0.55 8.37 7.80 2j1oA1 LEU 73 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 2j1oA1 LEU 73 HB2 -0.01 0.12 0.02 -0.04 1.64 1.73 2j1oA1 LEU 73 HB3 -0.02 0.07 -0.03 -0.04 1.64 1.62 2j1oA1 LEU 73 HG -0.01 -0.11 0.07 -0.04 1.64 1.55 2j1oA1 LEU 73 HD13 -0.01 0.03 0.05 -0.04 0.93 0.95 2j1oA1 LEU 73 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2j1oA1 ALA 74 H -0.02 0.30 -0.25 -0.55 8.40 7.89 2j1oA1 ALA 74 HA -0.03 0.08 0.42 -0.75 4.34 4.06 2j1oA1 ALA 74 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 2j1oA1 MET 75 H -0.02 0.34 -0.35 -0.55 8.47 7.90 2j1oA1 MET 75 HA -0.00 -0.03 0.26 -0.75 4.52 4.00 2j1oA1 MET 75 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 2j1oA1 MET 75 HB3 0.01 0.13 0.07 -0.04 2.03 2.20 2j1oA1 MET 75 HG2 0.01 0.00 -0.06 -0.04 2.63 2.55 2j1oA1 MET 75 HG3 0.05 0.02 -0.16 -0.04 2.56 2.42 2j1oA1 MET 75 HE3 -0.02 0.01 -0.19 -0.04 2.10 1.86 2j1oA1 PRO 76 HA 0.14 0.07 0.46 -0.51 4.44 4.61 2j1oA1 PRO 76 HB2 -0.18 0.03 -0.04 -0.04 2.28 2.05 2j1oA1 PRO 76 HB3 -0.59 0.10 -0.15 -0.04 2.02 1.34 2j1oA1 PRO 76 HG2 -0.15 0.19 -0.30 -0.04 2.03 1.73 2j1oA1 PRO 76 HG3 -0.12 0.03 -0.08 -0.04 2.03 1.81 2j1oA1 PRO 76 HD2 -0.05 0.24 -0.05 -0.04 3.68 3.78 2j1oA1 PRO 76 HD3 -0.02 0.13 0.06 -0.04 3.65 3.78 2j1oA1 ALA 77 H -0.05 0.21 -0.24 -0.55 8.40 7.78 2j1oA1 ALA 77 HA -0.06 0.02 0.42 -0.75 4.34 3.98 2j1oA1 ALA 77 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2j1oA1 ALA 78 H -0.01 0.62 -0.20 -0.55 8.40 8.26 2j1oA1 ALA 78 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 2j1oA1 ALA 78 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2j1oA1 CYS 79 H 0.03 0.72 -0.02 -0.55 8.50 8.68 2j1oA1 CYS 79 HA 0.00 -0.01 0.52 -0.75 4.58 4.34 2j1oA1 CYS 79 HB2 0.13 0.14 0.13 -0.04 2.97 3.33 2j1oA1 CYS 79 HB3 -0.03 -0.01 -0.03 -0.04 2.97 2.86 2j1oA1 ALA 80 H 0.01 0.53 -0.25 -0.55 8.40 8.15 2j1oA1 ALA 80 HA -0.05 0.01 0.43 -0.75 4.34 3.97 2j1oA1 ALA 80 HB3 -0.12 0.02 0.13 -0.04 1.41 1.40 2j1oA1 VAL 81 H -0.05 0.57 -0.07 -0.55 8.24 8.15 2j1oA1 VAL 81 HA -0.06 0.02 0.42 -0.75 4.13 3.76 2j1oA1 VAL 81 HB -0.04 -0.06 0.04 -0.04 2.12 2.02 2j1oA1 VAL 81 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 2j1oA1 VAL 81 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 2j1oA1 GLU 82 H -0.01 0.46 -0.29 -0.55 8.60 8.21 2j1oA1 GLU 82 HA 0.05 -0.06 0.51 -0.75 4.29 4.04 2j1oA1 GLU 82 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2j1oA1 GLU 82 HB3 0.00 0.17 0.15 -0.04 1.99 2.26 2j1oA1 GLU 82 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2j1oA1 GLU 82 HG3 0.03 0.07 -0.00 -0.04 2.34 2.40 2j1oA1 MET 83 H -0.01 0.60 -0.08 -0.55 8.47 8.44 2j1oA1 MET 83 HA 0.01 0.03 0.45 -0.75 4.52 4.25 2j1oA1 MET 83 HB2 -0.02 0.14 0.22 -0.04 2.15 2.44 2j1oA1 MET 83 HB3 0.03 0.00 -0.00 -0.04 2.03 2.01 2j1oA1 MET 83 HG2 0.04 -0.04 0.02 -0.04 2.63 2.61 2j1oA1 MET 83 HG3 0.01 0.21 0.05 -0.04 2.56 2.79 2j1oA1 MET 83 HE3 -0.01 -0.00 -0.16 -0.04 2.10 1.89 2j1oA1 ILE 84 H -0.02 0.50 -0.17 -0.55 8.25 8.00 2j1oA1 ILE 84 HA -0.02 0.01 0.44 -0.75 4.18 3.85 2j1oA1 ILE 84 HB -0.02 0.11 0.18 -0.04 1.89 2.12 2j1oA1 ILE 84 HG12 -0.11 0.23 0.08 -0.04 1.49 1.65 2j1oA1 ILE 84 HG13 -0.13 -0.03 -0.01 -0.04 1.21 1.00 2j1oA1 ILE 84 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2j1oA1 ILE 84 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 2j1oA1 HIS 85 H 0.09 0.60 -0.05 -0.55 8.41 8.51 2j1oA1 HIS 85 HA -0.03 0.00 0.41 -0.75 4.63 4.26 2j1oA1 HIS 85 HB2 -0.04 -0.01 0.14 -0.04 3.26 3.31 2j1oA1 HIS 85 HB3 -0.04 0.12 0.23 -0.04 3.20 3.47 2j1oA1 HIS 85 HD2 -0.04 0.03 0.00 -0.04 6.97 6.91 2j1oA1 HIS 85 HE1 -0.04 0.03 0.01 -0.04 7.75 7.71 2j1oA1 THR 86 H -0.01 0.61 -0.23 -0.55 8.28 8.10 2j1oA1 THR 86 HA -0.19 0.00 0.43 -0.75 4.39 3.87 2j1oA1 THR 86 HB -0.03 0.10 0.16 -0.04 4.32 4.51 2j1oA1 THR 86 HG23 -0.03 0.00 -0.24 -0.04 1.22 0.91 2j1oA1 MET 87 H -0.05 0.61 -0.06 -0.55 8.47 8.41 2j1oA1 MET 87 HA -0.04 -0.05 0.56 -0.75 4.52 4.24 2j1oA1 MET 87 HB2 -0.05 0.04 0.20 -0.04 2.15 2.30 2j1oA1 MET 87 HB3 -0.09 0.15 0.21 -0.04 2.03 2.26 2j1oA1 MET 87 HG2 -0.38 -0.13 0.08 -0.04 2.63 2.16 2j1oA1 MET 87 HG3 -0.11 0.15 0.01 -0.04 2.56 2.57 2j1oA1 MET 87 HE3 -0.04 -0.01 0.03 -0.04 2.10 2.04 2j1oA1 SER 88 H -0.11 0.52 -0.20 -0.55 8.46 8.12 2j1oA1 SER 88 HA -0.12 -0.00 0.46 -0.75 4.49 4.08 2j1oA1 SER 88 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2j1oA1 SER 88 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.96 2j1oA1 LEU 89 H -0.17 0.48 -0.13 -0.55 8.37 8.00 2j1oA1 LEU 89 HA -0.04 0.01 0.54 -0.75 4.35 4.11 2j1oA1 LEU 89 HB2 -0.12 0.17 0.17 -0.04 1.64 1.83 2j1oA1 LEU 89 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 2j1oA1 LEU 89 HG -0.61 0.26 0.06 -0.04 1.64 1.32 2j1oA1 LEU 89 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.69 2j1oA1 LEU 89 HD23 -0.10 -0.03 -0.01 -0.04 0.89 0.71 2j1oA1 ILE 90 H 0.04 0.61 -0.06 -0.55 8.25 8.29 2j1oA1 ILE 90 HA 0.10 -0.01 0.42 -0.75 4.18 3.94 2j1oA1 ILE 90 HB 0.32 0.15 0.22 -0.04 1.89 2.54 2j1oA1 ILE 90 HG12 0.13 -0.06 0.05 -0.04 1.49 1.56 2j1oA1 ILE 90 HG13 0.06 0.19 0.07 -0.04 1.21 1.49 2j1oA1 ILE 90 HG23 0.12 0.01 -0.17 -0.04 0.93 0.86 2j1oA1 ILE 90 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 2j1oA1 HIS 91 H 0.30 0.38 -0.30 -0.55 8.41 8.24 2j1oA1 HIS 91 HA 0.02 0.01 0.35 -0.75 4.63 4.25 2j1oA1 HIS 91 HB2 0.01 0.12 0.14 -0.04 3.26 3.49 2j1oA1 HIS 91 HB3 0.02 -0.05 0.05 -0.04 3.20 3.18 2j1oA1 HIS 91 HD2 0.02 -0.03 0.00 -0.04 6.97 6.91 2j1oA1 HIS 91 HE1 0.02 -0.10 0.11 -0.04 7.75 7.73 2j1oA1 ASP 92 H 0.09 0.37 -0.12 -0.55 8.40 8.19 2j1oA1 ASP 92 HA 0.06 0.01 0.58 -0.75 4.63 4.53 2j1oA1 ASP 92 HB2 0.03 0.08 0.13 -0.04 2.71 2.92 2j1oA1 ASP 92 HB3 0.04 -0.07 0.02 -0.04 2.70 2.66 2j1oA1 ASP 93 H 0.05 0.39 -0.42 -0.55 8.40 7.87 2j1oA1 ASP 93 HA 0.02 0.11 0.63 -0.75 4.63 4.63 2j1oA1 ASP 93 HB2 0.04 0.16 0.15 -0.04 2.71 3.02 2j1oA1 ASP 93 HB3 0.03 -0.10 0.10 -0.04 2.70 2.68 2j1oA1 VAL 112 HA -0.14 -0.04 0.18 -0.75 4.13 3.38 2j1oA1 VAL 112 HB -0.10 -0.00 0.01 -0.04 2.12 1.99 2j1oA1 VAL 112 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2j1oA1 VAL 112 HG23 -0.15 0.00 0.03 -0.04 0.95 0.79 2j1oA1 TYR 113 H -0.77 0.31 0.15 -0.55 8.29 7.43 2j1oA1 TYR 113 HA -0.04 0.12 0.82 -0.75 4.56 4.71 2j1oA1 TYR 113 HB2 -0.02 -0.16 0.07 -0.04 3.06 2.91 2j1oA1 TYR 113 HB3 -0.03 0.02 -0.10 -0.04 2.98 2.83 2j1oA1 TYR 113 HD2 -0.04 0.08 -0.20 -0.04 7.15 6.94 2j1oA1 TYR 113 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.81 2j1oA1 GLY 114 H 0.14 0.02 0.15 -0.55 8.43 8.20 2j1oA1 GLY 114 HA2 0.00 0.22 0.40 -0.51 4.01 4.12 2j1oA1 GLY 114 HA3 0.04 -0.03 0.36 -0.51 4.01 3.87 2j1oA1 GLU 115 H 0.02 0.19 0.18 -0.55 8.60 8.43 2j1oA1 GLU 115 HA 0.05 0.18 0.43 -0.75 4.29 4.19 2j1oA1 GLU 115 HB2 -0.00 0.14 0.09 -0.04 2.09 2.27 2j1oA1 GLU 115 HB3 0.00 0.03 0.17 -0.04 1.99 2.14 2j1oA1 GLU 115 HG2 0.00 -0.13 0.02 -0.04 2.34 2.19 2j1oA1 GLU 115 HG3 -0.00 0.02 -0.53 -0.04 2.34 1.79 2j1oA1 ASP 116 H 0.02 0.08 -0.06 -0.55 8.40 7.90 2j1oA1 ASP 116 HA 0.01 0.11 0.45 -0.75 4.63 4.45 2j1oA1 ASP 116 HB2 0.01 0.06 -0.01 -0.04 2.71 2.74 2j1oA1 ASP 116 HB3 0.01 0.08 0.10 -0.04 2.70 2.85 2j1oA1 VAL 117 H 0.06 0.05 -0.21 -0.55 8.24 7.58 2j1oA1 VAL 117 HA -0.02 0.02 0.30 -0.75 4.13 3.67 2j1oA1 VAL 117 HB 0.11 0.06 0.05 -0.04 2.12 2.30 2j1oA1 VAL 117 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.60 2j1oA1 VAL 117 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2j1oA1 ALA 118 H 0.17 0.44 -0.30 -0.55 8.40 8.17 2j1oA1 ALA 118 HA 0.09 0.02 0.28 -0.75 4.34 3.98 2j1oA1 ALA 118 HB3 0.26 0.04 0.02 -0.04 1.41 1.69 2j1oA1 VAL 119 H 0.01 0.69 -0.04 -0.55 8.24 8.35 2j1oA1 VAL 119 HA -0.08 0.06 0.42 -0.75 4.13 3.78 2j1oA1 VAL 119 HB -0.02 0.06 0.15 -0.04 2.12 2.27 2j1oA1 VAL 119 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 2j1oA1 VAL 119 HG23 -0.11 0.07 0.04 -0.04 0.95 0.91 2j1oA1 LEU 120 H -0.00 0.46 -0.10 -0.55 8.37 8.19 2j1oA1 LEU 120 HA 0.01 0.00 0.50 -0.75 4.35 4.11 2j1oA1 LEU 120 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 2j1oA1 LEU 120 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 2j1oA1 LEU 120 HG -0.00 0.09 0.04 -0.04 1.64 1.72 2j1oA1 LEU 120 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2j1oA1 LEU 120 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2j1oA1 ALA 121 H -0.04 0.62 -0.18 -0.55 8.40 8.26 2j1oA1 ALA 121 HA -0.10 -0.02 0.38 -0.75 4.34 3.85 2j1oA1 ALA 121 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.23 2j1oA1 GLY 122 H 0.09 0.53 -0.09 -0.55 8.43 8.41 2j1oA1 GLY 122 HA2 0.05 0.02 0.58 -0.51 4.01 4.15 2j1oA1 GLY 122 HA3 0.26 0.11 0.36 -0.51 4.01 4.23 2j1oA1 ASP 123 H 0.09 0.54 -0.06 -0.55 8.40 8.43 2j1oA1 ASP 123 HA 0.06 0.00 0.48 -0.75 4.63 4.42 2j1oA1 ASP 123 HB2 0.03 0.14 0.21 -0.04 2.71 3.05 2j1oA1 ASP 123 HB3 0.04 -0.07 0.06 -0.04 2.70 2.69 2j1oA1 ALA 124 H 0.00 0.62 -0.12 -0.55 8.40 8.36 2j1oA1 ALA 124 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 2j1oA1 ALA 124 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 2j1oA1 LEU 125 H 0.00 0.57 -0.13 -0.55 8.37 8.27 2j1oA1 LEU 125 HA 0.07 0.03 0.60 -0.75 4.35 4.30 2j1oA1 LEU 125 HB2 0.01 0.10 0.23 -0.04 1.64 1.93 2j1oA1 LEU 125 HB3 0.01 0.03 -0.01 -0.04 1.64 1.64 2j1oA1 LEU 125 HG -0.03 0.04 0.09 -0.04 1.64 1.70 2j1oA1 LEU 125 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 2j1oA1 LEU 125 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2j1oA1 LEU 126 H 0.05 0.54 -0.12 -0.55 8.37 8.29 2j1oA1 LEU 126 HA 0.07 0.01 0.46 -0.75 4.35 4.13 2j1oA1 LEU 126 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 2j1oA1 LEU 126 HB3 0.08 0.08 0.22 -0.04 1.64 1.97 2j1oA1 LEU 126 HG 0.14 -0.02 0.03 -0.04 1.64 1.75 2j1oA1 LEU 126 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 2j1oA1 LEU 126 HD23 0.23 -0.02 -0.23 -0.04 0.89 0.83 2j1oA1 SER 127 H 0.11 0.61 -0.01 -0.55 8.46 8.63 2j1oA1 SER 127 HA 0.18 -0.03 0.39 -0.75 4.49 4.28 2j1oA1 SER 127 HB2 0.09 -0.03 0.12 -0.04 3.95 4.08 2j1oA1 SER 127 HB3 0.11 0.13 0.21 -0.04 3.93 4.33 2j1oA1 PHE 128 H 0.24 0.61 -0.23 -0.55 8.34 8.40 2j1oA1 PHE 128 HA 0.07 -0.04 0.31 -0.75 4.62 4.20 2j1oA1 PHE 128 HB2 0.01 0.13 0.15 -0.04 3.15 3.40 2j1oA1 PHE 128 HB3 -0.01 0.06 0.06 -0.04 3.06 3.13 2j1oA1 PHE 128 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.15 2j1oA1 PHE 128 HE2 -0.09 0.03 -0.05 -0.04 7.38 7.23 2j1oA1 PHE 128 HZ 0.06 0.06 0.05 -0.04 7.32 7.45 2j1oA1 ALA 129 H 0.08 0.60 -0.26 -0.55 8.40 8.27 2j1oA1 ALA 129 HA -0.11 -0.02 0.51 -0.75 4.34 3.97 2j1oA1 ALA 129 HB3 -0.18 0.04 0.14 -0.04 1.41 1.38 2j1oA1 PHE 130 H 0.09 0.43 -0.14 -0.55 8.34 8.17 2j1oA1 PHE 130 HA -0.04 0.01 0.48 -0.75 4.62 4.31 2j1oA1 PHE 130 HB2 -0.01 0.15 0.16 -0.04 3.15 3.41 2j1oA1 PHE 130 HB3 -0.02 -0.06 -0.00 -0.04 3.06 2.94 2j1oA1 PHE 130 HD2 -0.00 0.10 0.03 -0.04 7.28 7.36 2j1oA1 PHE 130 HE2 -0.00 0.04 -0.00 -0.04 7.38 7.38 2j1oA1 PHE 130 HZ 0.00 -0.02 -0.17 -0.04 7.32 7.09 2j1oA1 GLU 131 H 0.05 0.56 -0.00 -0.55 8.60 8.67 2j1oA1 GLU 131 HA 0.01 0.01 0.43 -0.75 4.29 3.99 2j1oA1 GLU 131 HB2 0.09 0.02 0.07 -0.04 2.09 2.23 2j1oA1 GLU 131 HB3 -0.14 0.07 0.09 -0.04 1.99 1.97 2j1oA1 GLU 131 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 2j1oA1 GLU 131 HG3 0.05 -0.04 0.04 -0.04 2.34 2.34 2j1oA1 HIS 132 H -0.43 0.81 -0.11 -0.55 8.41 8.13 2j1oA1 HIS 132 HA -0.33 -0.00 0.49 -0.75 4.63 4.04 2j1oA1 HIS 132 HB2 -1.33 0.07 0.11 -0.04 3.26 2.07 2j1oA1 HIS 132 HB3 -0.42 0.07 0.14 -0.04 3.20 2.94 2j1oA1 HIS 132 HD2 -0.10 0.12 -0.01 -0.04 6.97 6.94 2j1oA1 HIS 132 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 2j1oA1 LEU 133 H -0.13 0.59 -0.13 -0.55 8.37 8.15 2j1oA1 LEU 133 HA -0.15 -0.09 0.17 -0.75 4.35 3.52 2j1oA1 LEU 133 HB2 -0.13 0.02 0.09 -0.04 1.64 1.58 2j1oA1 LEU 133 HB3 -0.09 0.10 0.18 -0.04 1.64 1.79 2j1oA1 LEU 133 HG -0.04 0.03 -0.21 -0.04 1.64 1.38 2j1oA1 LEU 133 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.80 2j1oA1 LEU 133 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 2j1oA1 ALA 134 H -0.06 0.50 -0.27 -0.55 8.40 8.03 2j1oA1 ALA 134 HA -0.03 -0.01 0.28 -0.75 4.34 3.83 2j1oA1 ALA 134 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2j1oA1 SER 135 H -0.10 0.54 -0.04 -0.55 8.46 8.31 2j1oA1 SER 135 HA -0.04 0.09 0.53 -0.75 4.49 4.31 2j1oA1 SER 135 HB2 -0.04 0.06 0.05 -0.04 3.95 3.97 2j1oA1 SER 135 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.82 2j1oA1 ALA 136 H -0.24 0.58 0.05 -0.55 8.40 8.24 2j1oA1 ALA 136 HA -0.11 0.12 0.81 -0.75 4.34 4.41 2j1oA1 ALA 136 HB3 -0.47 -0.01 0.08 -0.04 1.41 0.97 2j1oA1 THR 137 H -0.16 0.29 -0.14 -0.55 8.28 7.71 2j1oA1 THR 137 HA -0.10 -0.03 0.62 -0.75 4.39 4.13 2j1oA1 THR 137 HB -0.07 0.08 0.07 -0.04 4.32 4.36 2j1oA1 THR 137 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 2j1oA1 SER 138 H -0.05 0.10 0.24 -0.55 8.46 8.21 2j1oA1 SER 138 HA -0.03 0.09 0.27 -0.75 4.49 4.06 2j1oA1 SER 138 HB2 -0.02 0.08 0.13 -0.04 3.95 4.10 2j1oA1 SER 138 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 2j1oA1 SER 139 H -0.02 0.12 0.18 -0.55 8.46 8.20 2j1oA1 SER 139 HA -0.02 0.22 0.47 -0.75 4.49 4.41 2j1oA1 SER 139 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 2j1oA1 SER 139 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 2j1oA1 GLU 140 H -0.01 -0.05 -0.41 -0.55 8.60 7.58 2j1oA1 GLU 140 HA -0.01 0.07 0.48 -0.75 4.29 4.08 2j1oA1 GLU 140 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 2j1oA1 GLU 140 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2j1oA1 GLU 140 HG2 -0.01 0.02 0.00 -0.04 2.34 2.32 2j1oA1 GLU 140 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2j1oA1 VAL 141 H -0.02 0.43 -0.31 -0.55 8.24 7.80 2j1oA1 VAL 141 HA -0.01 0.06 0.55 -0.75 4.13 3.97 2j1oA1 VAL 141 HB -0.02 0.14 -0.00 -0.04 2.12 2.19 2j1oA1 VAL 141 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.84 2j1oA1 VAL 141 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 2j1oA1 SER 142 H -0.01 0.12 0.17 -0.55 8.46 8.19 2j1oA1 SER 142 HA -0.01 0.22 0.42 -0.75 4.49 4.36 2j1oA1 SER 142 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2j1oA1 SER 142 HB3 -0.00 0.10 0.19 -0.04 3.93 4.17 2j1oA1 PRO 143 HA -0.01 0.15 0.47 -0.51 4.44 4.54 2j1oA1 PRO 143 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.26 2j1oA1 PRO 143 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 2j1oA1 PRO 143 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 2j1oA1 PRO 143 HG3 -0.01 0.14 0.14 -0.04 2.03 2.26 2j1oA1 PRO 143 HD2 -0.00 0.01 0.25 -0.04 3.68 3.89 2j1oA1 PRO 143 HD3 -0.01 0.37 0.25 -0.04 3.65 4.22 2j1oA1 ALA 144 H -0.00 0.12 -0.25 -0.55 8.40 7.72 2j1oA1 ALA 144 HA 0.00 0.06 0.41 -0.75 4.34 4.06 2j1oA1 ALA 144 HB3 0.00 0.02 0.04 -0.04 1.41 1.42 2j1oA1 ARG 145 H -0.00 0.26 -0.23 -0.55 8.46 7.94 2j1oA1 ARG 145 HA 0.00 0.01 0.51 -0.75 4.34 4.11 2j1oA1 ARG 145 HB2 -0.01 0.14 0.07 -0.04 1.90 2.06 2j1oA1 ARG 145 HB3 -0.00 0.01 -0.17 -0.04 1.80 1.60 2j1oA1 ARG 145 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2j1oA1 ARG 145 HG3 0.00 -0.14 0.02 -0.04 1.67 1.52 2j1oA1 ARG 145 HD2 -0.00 -0.13 0.10 -0.04 3.22 3.14 2j1oA1 ARG 145 HD3 -0.00 0.39 0.11 -0.04 3.22 3.68 2j1oA1 VAL 146 H -0.01 0.42 -0.20 -0.55 8.24 7.90 2j1oA1 VAL 146 HA -0.01 0.02 0.49 -0.75 4.13 3.87 2j1oA1 VAL 146 HB -0.01 0.09 0.15 -0.04 2.12 2.31 2j1oA1 VAL 146 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 2j1oA1 VAL 146 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.84 2j1oA1 VAL 147 H 0.00 0.56 -0.08 -0.55 8.24 8.18 2j1oA1 VAL 147 HA 0.02 0.03 0.35 -0.75 4.13 3.77 2j1oA1 VAL 147 HB 0.01 0.09 0.13 -0.04 2.12 2.31 2j1oA1 VAL 147 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2j1oA1 VAL 147 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 2j1oA1 ARG 148 H 0.01 0.54 -0.16 -0.55 8.46 8.29 2j1oA1 ARG 148 HA 0.02 -0.02 0.50 -0.75 4.34 4.08 2j1oA1 ARG 148 HB2 0.01 0.05 0.13 -0.04 1.90 2.05 2j1oA1 ARG 148 HB3 0.01 0.10 0.13 -0.04 1.80 2.00 2j1oA1 ARG 148 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 2j1oA1 ARG 148 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2j1oA1 ARG 148 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2j1oA1 ARG 148 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 2j1oA1 ALA 149 H 0.01 0.71 -0.11 -0.55 8.40 8.47 2j1oA1 ALA 149 HA 0.01 -0.04 0.52 -0.75 4.34 4.08 2j1oA1 ALA 149 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 2j1oA1 VAL 150 H 0.03 0.65 -0.12 -0.55 8.24 8.26 2j1oA1 VAL 150 HA 0.14 -0.01 0.52 -0.75 4.13 4.03 2j1oA1 VAL 150 HB 0.06 0.17 0.19 -0.04 2.12 2.50 2j1oA1 VAL 150 HG13 0.15 -0.03 -0.12 -0.04 0.97 0.94 2j1oA1 VAL 150 HG23 0.08 0.05 0.02 -0.04 0.95 1.06 2j1oA1 GLY 151 H 0.05 0.55 -0.06 -0.55 8.43 8.42 2j1oA1 GLY 151 HA2 0.06 -0.02 0.46 -0.51 4.01 3.99 2j1oA1 GLY 151 HA3 0.04 0.06 0.30 -0.51 4.01 3.89 2j1oA1 GLU 152 H 0.04 0.60 -0.14 -0.55 8.60 8.56 2j1oA1 GLU 152 HA 0.03 -0.01 0.57 -0.75 4.29 4.12 2j1oA1 GLU 152 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 2j1oA1 GLU 152 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2j1oA1 GLU 152 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 2j1oA1 GLU 152 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 2j1oA1 LEU 153 H 0.05 0.64 -0.07 -0.55 8.37 8.44 2j1oA1 LEU 153 HA -0.01 0.00 0.38 -0.75 4.35 3.97 2j1oA1 LEU 153 HB2 -0.09 0.05 0.11 -0.04 1.64 1.67 2j1oA1 LEU 153 HB3 -0.02 0.08 0.16 -0.04 1.64 1.82 2j1oA1 LEU 153 HG -0.32 -0.02 -0.17 -0.04 1.64 1.08 2j1oA1 LEU 153 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 2j1oA1 LEU 153 HD23 -0.69 -0.00 -0.12 -0.04 0.89 0.04 2j1oA1 ALA 154 H 0.25 0.66 -0.07 -0.55 8.40 8.69 2j1oA1 ALA 154 HA 0.33 0.01 0.45 -0.75 4.34 4.38 2j1oA1 ALA 154 HB3 0.08 0.01 0.08 -0.04 1.41 1.55 2j1oA1 LYS 155 H 0.07 0.67 -0.10 -0.55 8.42 8.50 2j1oA1 LYS 155 HA 0.05 -0.11 0.39 -0.75 4.32 3.89 2j1oA1 LYS 155 HB2 0.04 0.11 0.15 -0.04 1.87 2.13 2j1oA1 LYS 155 HB3 0.03 0.14 0.12 -0.04 1.79 2.04 2j1oA1 LYS 155 HG2 0.02 0.05 -0.12 -0.04 1.46 1.38 2j1oA1 LYS 155 HG3 0.03 -0.11 0.04 -0.04 1.46 1.38 2j1oA1 LYS 155 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2j1oA1 LYS 155 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2j1oA1 LYS 155 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2j1oA1 LYS 155 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2j1oA1 ALA 156 H 0.05 0.47 -0.43 -0.55 8.40 7.93 2j1oA1 ALA 156 HA 0.01 0.05 0.13 -0.75 4.34 3.78 2j1oA1 ALA 156 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2j1oA1 ILE 157 H 0.08 0.42 -0.30 -0.55 8.25 7.89 2j1oA1 ILE 157 HA 0.05 0.08 1.05 -0.75 4.18 4.60 2j1oA1 ILE 157 HB 0.06 -0.05 0.15 -0.04 1.89 2.01 2j1oA1 ILE 157 HG12 0.16 0.17 0.16 -0.04 1.49 1.94 2j1oA1 ILE 157 HG13 0.09 -0.03 -0.18 -0.04 1.21 1.05 2j1oA1 ILE 157 HG23 0.06 0.05 -0.02 -0.04 0.93 0.98 2j1oA1 ILE 157 HD13 0.21 -0.02 -0.02 -0.04 0.88 1.00 2j1oA1 GLY 158 H 0.06 0.36 -0.18 -0.55 8.43 8.13 2j1oA1 GLY 158 HA2 0.05 0.20 0.72 -0.51 4.01 4.47 2j1oA1 GLY 158 HA3 0.04 0.01 0.39 -0.51 4.01 3.94 2j1oA1 THR 159 H 0.04 0.19 0.13 -0.55 8.28 8.09 2j1oA1 THR 159 HA 0.06 0.02 0.31 -0.75 4.39 4.03 2j1oA1 THR 159 HB 0.05 0.05 0.13 -0.04 4.32 4.50 2j1oA1 THR 159 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 2j1oA1 GLU 160 H 0.07 0.06 -0.36 -0.55 8.60 7.82 2j1oA1 GLU 160 HA 0.16 0.21 0.82 -0.75 4.29 4.73 2j1oA1 GLU 160 HB2 0.05 0.08 0.05 -0.04 2.09 2.24 2j1oA1 GLU 160 HB3 0.06 -0.00 0.16 -0.04 1.99 2.17 2j1oA1 GLU 160 HG2 0.08 0.06 -0.05 -0.04 2.34 2.39 2j1oA1 GLU 160 HG3 0.06 -0.12 -0.12 -0.04 2.34 2.12 2j1oA1 GLY 161 H 0.11 0.40 -0.32 -0.55 8.43 8.07 2j1oA1 GLY 161 HA2 0.05 0.07 0.74 -0.51 4.01 4.36 2j1oA1 GLY 161 HA3 0.05 0.28 0.30 -0.51 4.01 4.13 2j1oA1 LEU 162 H 0.05 0.54 0.32 -0.55 8.37 8.74 2j1oA1 LEU 162 HA 0.06 0.10 0.23 -0.75 4.35 3.99 2j1oA1 LEU 162 HB2 0.04 0.12 0.24 -0.04 1.64 2.01 2j1oA1 LEU 162 HB3 0.04 -0.04 0.06 -0.04 1.64 1.66 2j1oA1 LEU 162 HG 0.03 0.10 0.18 -0.04 1.64 1.92 2j1oA1 LEU 162 HD13 0.02 -0.02 0.05 -0.04 0.93 0.93 2j1oA1 LEU 162 HD23 0.04 0.01 0.10 -0.04 0.89 1.00 2j1oA1 VAL 163 H 0.06 0.34 -0.27 -0.55 8.24 7.82 2j1oA1 VAL 163 HA 0.05 0.06 0.38 -0.75 4.13 3.87 2j1oA1 VAL 163 HB 0.05 -0.06 -0.32 -0.04 2.12 1.75 2j1oA1 VAL 163 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2j1oA1 VAL 163 HG23 0.04 0.08 0.07 -0.04 0.95 1.10 2j1oA1 ALA 164 H 0.07 0.29 -0.10 -0.55 8.40 8.12 2j1oA1 ALA 164 HA 0.07 -0.00 0.46 -0.75 4.34 4.11 2j1oA1 ALA 164 HB3 0.01 0.08 0.02 -0.04 1.41 1.48 2j1oA1 GLY 165 H 0.07 0.49 -0.29 -0.55 8.43 8.16 2j1oA1 GLY 165 HA2 0.11 0.01 0.39 -0.51 4.01 4.01 2j1oA1 GLY 165 HA3 0.10 0.08 0.18 -0.51 4.01 3.85 2j1oA1 GLN 166 H 0.07 0.55 -0.15 -0.55 8.47 8.39 2j1oA1 GLN 166 HA 0.06 0.01 0.48 -0.75 4.36 4.15 2j1oA1 GLN 166 HB2 0.05 0.13 0.19 -0.04 2.15 2.48 2j1oA1 GLN 166 HB3 0.05 -0.06 0.03 -0.04 2.02 1.99 2j1oA1 GLN 166 HG2 0.05 -0.03 0.05 -0.04 2.40 2.43 2j1oA1 GLN 166 HG3 0.06 0.08 0.10 -0.04 2.39 2.59 2j1oA1 GLN 166 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 2j1oA1 GLN 166 HE22 0.06 0.02 -0.00 -0.04 7.69 7.72 2j1oA1 VAL 167 H 0.06 0.50 -0.11 -0.55 8.24 8.14 2j1oA1 VAL 167 HA 0.03 0.03 0.44 -0.75 4.13 3.87 2j1oA1 VAL 167 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 2j1oA1 VAL 167 HG13 0.04 0.11 0.04 -0.04 0.97 1.11 2j1oA1 VAL 167 HG23 0.04 0.07 0.00 -0.04 0.95 1.02 2j1oA1 VAL 168 H 0.09 0.44 -0.24 -0.55 8.24 7.98 2j1oA1 VAL 168 HA 0.02 0.04 0.51 -0.75 4.13 3.95 2j1oA1 VAL 168 HB 0.22 0.12 0.09 -0.04 2.12 2.50 2j1oA1 VAL 168 HG13 0.16 -0.02 -0.10 -0.04 0.97 0.97 2j1oA1 VAL 168 HG23 -0.23 -0.01 -0.02 -0.04 0.95 0.65 2j1oA1 ASP 169 H 0.07 0.42 -0.11 -0.55 8.40 8.23 2j1oA1 ASP 169 HA 0.02 -0.01 0.35 -0.75 4.63 4.23 2j1oA1 ASP 169 HB2 0.05 0.19 0.16 -0.04 2.71 3.07 2j1oA1 ASP 169 HB3 0.03 0.01 0.12 -0.04 2.70 2.83 2j1oA1 ILE 170 H 0.02 0.44 -0.05 -0.55 8.25 8.12 2j1oA1 ILE 170 HA 0.01 0.00 0.38 -0.75 4.18 3.81 2j1oA1 ILE 170 HB 0.01 -0.05 0.04 -0.04 1.89 1.85 2j1oA1 ILE 170 HG12 0.02 0.17 0.14 -0.04 1.49 1.78 2j1oA1 ILE 170 HG13 0.01 0.00 0.02 -0.04 1.21 1.19 2j1oA1 ILE 170 HG23 0.02 0.01 0.09 -0.04 0.93 1.01 2j1oA1 ILE 170 HD13 0.02 -0.04 0.02 -0.04 0.88 0.83 2j1oA1 SER 171 H -0.00 0.24 -0.45 -0.55 8.46 7.70 2j1oA1 SER 171 HA -0.02 -0.06 0.06 -0.75 4.49 3.71 2j1oA1 SER 171 HB2 -0.03 -0.12 0.07 -0.04 3.95 3.83 2j1oA1 SER 171 HB3 -0.01 0.19 0.15 -0.04 3.93 4.22 2j1oA1 ASN 179 HA 0.01 -0.08 0.25 -0.75 4.76 4.19 2j1oA1 ASN 179 HB2 -0.01 0.02 0.20 -0.04 2.88 3.05 2j1oA1 ASN 179 HB3 0.00 0.01 -0.03 -0.04 2.79 2.74 2j1oA1 ASN 179 HD21 -0.01 0.00 0.02 -0.04 7.03 7.01 2j1oA1 ASN 179 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2j1oA1 VAL 180 H 0.02 0.13 0.11 -0.55 8.24 7.94 2j1oA1 VAL 180 HA 0.03 -0.05 0.34 -0.75 4.13 3.69 2j1oA1 VAL 180 HB 0.24 0.15 -0.06 -0.04 2.12 2.41 2j1oA1 VAL 180 HG13 -0.08 -0.02 0.07 -0.04 0.97 0.90 2j1oA1 VAL 180 HG23 0.03 0.00 -0.14 -0.04 0.95 0.81 2j1oA1 GLY 181 H 0.03 0.12 -0.48 -0.55 8.43 7.56 2j1oA1 GLY 181 HA2 0.05 0.16 0.32 -0.51 4.01 4.03 2j1oA1 GLY 181 HA3 0.01 0.12 0.25 -0.51 4.01 3.87 2j1oA1 LEU 182 H 0.00 0.12 -0.02 -0.55 8.37 7.93 2j1oA1 LEU 182 HA -0.06 0.12 0.37 -0.75 4.35 4.03 2j1oA1 LEU 182 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 2j1oA1 LEU 182 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2j1oA1 LEU 182 HG -0.04 0.04 -0.06 -0.04 1.64 1.53 2j1oA1 LEU 182 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.74 2j1oA1 LEU 182 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.73 2j1oA1 GLU 183 H 0.01 0.07 -0.27 -0.55 8.60 7.86 2j1oA1 GLU 183 HA 0.04 0.07 0.49 -0.75 4.29 4.14 2j1oA1 GLU 183 HB2 -0.07 0.09 0.03 -0.04 2.09 2.10 2j1oA1 GLU 183 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 2j1oA1 GLU 183 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2j1oA1 GLU 183 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.19 2j1oA1 HIS 184 H 0.07 0.39 -0.22 -0.55 8.41 8.12 2j1oA1 HIS 184 HA 0.00 0.01 0.43 -0.75 4.63 4.32 2j1oA1 HIS 184 HB2 -0.03 0.13 0.23 -0.04 3.26 3.55 2j1oA1 HIS 184 HB3 -0.03 0.01 -0.08 -0.04 3.20 3.07 2j1oA1 HIS 184 HD2 -0.10 -0.00 0.02 -0.04 6.97 6.85 2j1oA1 HIS 184 HE1 -0.06 -0.06 -0.03 -0.04 7.75 7.56 2j1oA1 LEU 185 H 0.05 0.52 -0.12 -0.55 8.37 8.28 2j1oA1 LEU 185 HA -0.05 0.07 0.41 -0.75 4.35 4.03 2j1oA1 LEU 185 HB2 -0.10 0.10 0.04 -0.04 1.64 1.63 2j1oA1 LEU 185 HB3 -0.15 0.02 0.06 -0.04 1.64 1.52 2j1oA1 LEU 185 HG -0.19 -0.07 -0.20 -0.04 1.64 1.15 2j1oA1 LEU 185 HD13 -0.10 0.03 0.03 -0.04 0.93 0.85 2j1oA1 LEU 185 HD23 -0.47 -0.04 -0.32 -0.04 0.89 0.02 2j1oA1 LYS 186 H 0.09 0.53 -0.16 -0.55 8.42 8.32 2j1oA1 LYS 186 HA 0.33 0.01 0.42 -0.75 4.32 4.32 2j1oA1 LYS 186 HB2 0.19 0.07 0.12 -0.04 1.87 2.21 2j1oA1 LYS 186 HB3 0.16 0.06 0.11 -0.04 1.79 2.08 2j1oA1 LYS 186 HG2 0.18 -0.01 -0.10 -0.04 1.46 1.50 2j1oA1 LYS 186 HG3 0.30 -0.04 0.05 -0.04 1.46 1.73 2j1oA1 LYS 186 HD2 0.24 -0.01 -0.02 -0.04 1.69 1.86 2j1oA1 LYS 186 HD3 0.14 -0.01 -0.03 -0.04 1.68 1.74 2j1oA1 LYS 186 HE2 0.16 0.00 -0.04 -0.04 2.99 3.07 2j1oA1 LYS 186 HE3 0.28 -0.01 -0.03 -0.04 2.99 3.19 2j1oA1 PHE 187 H 0.25 0.59 -0.20 -0.55 8.34 8.44 2j1oA1 PHE 187 HA 0.19 -0.03 0.39 -0.75 4.62 4.42 2j1oA1 PHE 187 HB2 -0.00 0.07 0.13 -0.04 3.15 3.31 2j1oA1 PHE 187 HB3 0.01 0.15 0.14 -0.04 3.06 3.31 2j1oA1 PHE 187 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.08 2j1oA1 PHE 187 HE2 -0.17 0.05 -0.15 -0.04 7.38 7.07 2j1oA1 PHE 187 HZ -0.38 0.01 -0.06 -0.04 7.32 6.85 2j1oA1 ILE 188 H 0.21 0.59 -0.17 -0.55 8.25 8.33 2j1oA1 ILE 188 HA 0.15 0.01 0.44 -0.75 4.18 4.02 2j1oA1 ILE 188 HB -0.12 0.12 0.20 -0.04 1.89 2.06 2j1oA1 ILE 188 HG12 0.10 -0.01 -0.04 -0.04 1.49 1.50 2j1oA1 ILE 188 HG13 0.22 0.01 0.03 -0.04 1.21 1.42 2j1oA1 ILE 188 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2j1oA1 ILE 188 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 2j1oA1 HIS 189 H 0.03 0.56 -0.08 -0.55 8.41 8.37 2j1oA1 HIS 189 HA 0.10 0.03 0.43 -0.75 4.63 4.44 2j1oA1 HIS 189 HB2 0.19 0.09 0.15 -0.04 3.26 3.65 2j1oA1 HIS 189 HB3 0.14 -0.05 0.03 -0.04 3.20 3.27 2j1oA1 HIS 189 HD2 0.29 -0.05 -0.06 -0.04 6.97 7.11 2j1oA1 HIS 189 HE1 0.11 0.05 -0.01 -0.04 7.75 7.86 2j1oA1 LEU 190 H 0.13 0.75 -0.07 -0.55 8.37 8.63 2j1oA1 LEU 190 HA -0.03 -0.07 0.56 -0.75 4.35 4.06 2j1oA1 LEU 190 HB2 -0.00 0.26 0.19 -0.04 1.64 2.05 2j1oA1 LEU 190 HB3 -0.37 0.01 -0.03 -0.04 1.64 1.21 2j1oA1 LEU 190 HG -0.11 -0.03 0.02 -0.04 1.64 1.48 2j1oA1 LEU 190 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2j1oA1 LEU 190 HD23 0.06 0.00 -0.08 -0.04 0.89 0.84 2j1oA1 HIS 191 H 0.04 0.47 -0.31 -0.55 8.41 8.07 2j1oA1 HIS 191 HA -0.10 0.08 0.60 -0.75 4.63 4.46 2j1oA1 HIS 191 HB2 -0.21 0.10 0.09 -0.04 3.26 3.20 2j1oA1 HIS 191 HB3 -0.11 0.05 -0.08 -0.04 3.20 3.02 2j1oA1 HIS 191 HD2 -0.14 -0.03 -0.55 -0.04 6.97 6.21 2j1oA1 HIS 191 HE1 -0.73 -0.06 -0.04 -0.04 7.75 6.87 2j1oA1 LYS 192 H 0.09 0.80 0.16 -0.55 8.42 8.91 2j1oA1 LYS 192 HA 0.07 0.09 0.57 -0.75 4.32 4.29 2j1oA1 LYS 192 HB2 0.11 0.11 0.07 -0.04 1.87 2.12 2j1oA1 LYS 192 HB3 0.10 -0.02 0.02 -0.04 1.79 1.85 2j1oA1 LYS 192 HG2 0.07 0.02 0.00 -0.04 1.46 1.51 2j1oA1 LYS 192 HG3 0.08 -0.09 -0.04 -0.04 1.46 1.37 2j1oA1 LYS 192 HD2 0.05 -0.00 -0.07 -0.04 1.69 1.63 2j1oA1 LYS 192 HD3 0.08 -0.00 -0.05 -0.04 1.68 1.67 2j1oA1 LYS 192 HE2 0.06 0.02 -0.02 -0.04 2.99 3.00 2j1oA1 LYS 192 HE3 0.06 -0.04 -0.19 -0.04 2.99 2.78 2j1oA1 THR 193 H 0.07 0.30 -0.20 -0.55 8.28 7.91 2j1oA1 THR 193 HA 0.03 0.21 0.98 -0.75 4.39 4.85 2j1oA1 THR 193 HB 0.10 0.13 0.13 -0.04 4.32 4.64 2j1oA1 THR 193 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.07 2j1oA1 ALA 194 H -0.00 0.44 0.17 -0.55 8.40 8.46 2j1oA1 ALA 194 HA -0.05 -0.00 0.29 -0.75 4.34 3.82 2j1oA1 ALA 194 HB3 -0.06 0.03 0.22 -0.04 1.41 1.56 2j1oA1 ALA 195 H -0.09 0.40 -0.05 -0.55 8.40 8.12 2j1oA1 ALA 195 HA -0.08 -0.01 0.23 -0.75 4.34 3.72 2j1oA1 ALA 195 HB3 -0.09 0.06 0.23 -0.04 1.41 1.57 2j1oA1 LEU 196 H -0.03 0.24 -0.33 -0.55 8.37 7.71 2j1oA1 LEU 196 HA -0.02 0.05 0.40 -0.75 4.35 4.02 2j1oA1 LEU 196 HB2 0.00 0.06 0.02 -0.04 1.64 1.69 2j1oA1 LEU 196 HB3 -0.02 0.09 0.04 -0.04 1.64 1.71 2j1oA1 LEU 196 HG -0.04 -0.07 -0.10 -0.04 1.64 1.40 2j1oA1 LEU 196 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 2j1oA1 LEU 196 HD23 0.04 0.03 -0.03 -0.04 0.89 0.89 2j1oA1 LEU 197 H -0.05 0.39 -0.07 -0.55 8.37 8.09 2j1oA1 LEU 197 HA -0.06 0.00 0.68 -0.75 4.35 4.22 2j1oA1 LEU 197 HB2 -0.07 0.14 0.16 -0.04 1.64 1.82 2j1oA1 LEU 197 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2j1oA1 LEU 197 HG -0.12 -0.00 0.02 -0.04 1.64 1.50 2j1oA1 LEU 197 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.72 2j1oA1 LEU 197 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.68 2j1oA1 GLU 198 H -0.04 0.87 -0.05 -0.55 8.60 8.83 2j1oA1 GLU 198 HA -0.00 -0.01 0.54 -0.75 4.29 4.07 2j1oA1 GLU 198 HB2 -0.03 0.18 0.11 -0.04 2.09 2.31 2j1oA1 GLU 198 HB3 -0.02 -0.09 0.00 -0.04 1.99 1.85 2j1oA1 GLU 198 HG2 -0.02 0.12 0.07 -0.04 2.34 2.46 2j1oA1 GLU 198 HG3 -0.05 0.15 -0.06 -0.04 2.34 2.34 2j1oA1 ALA 199 H -0.02 0.64 -0.05 -0.55 8.40 8.42 2j1oA1 ALA 199 HA -0.01 -0.03 0.44 -0.75 4.34 3.99 2j1oA1 ALA 199 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2j1oA1 SER 200 H -0.03 0.47 -0.35 -0.55 8.46 8.01 2j1oA1 SER 200 HA -0.03 -0.01 0.37 -0.75 4.49 4.07 2j1oA1 SER 200 HB2 -0.03 0.12 0.21 -0.04 3.95 4.21 2j1oA1 SER 200 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 2j1oA1 ALA 201 H 0.00 0.56 -0.10 -0.55 8.40 8.32 2j1oA1 ALA 201 HA -0.00 0.05 0.38 -0.75 4.34 4.01 2j1oA1 ALA 201 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 2j1oA1 VAL 202 H 0.00 0.73 -0.14 -0.55 8.24 8.29 2j1oA1 VAL 202 HA 0.01 -0.01 0.42 -0.75 4.13 3.79 2j1oA1 VAL 202 HB 0.00 0.12 0.13 -0.04 2.12 2.34 2j1oA1 VAL 202 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 2j1oA1 VAL 202 HG23 0.01 0.02 -0.00 -0.04 0.95 0.95 2j1oA1 LEU 203 H -0.01 0.75 -0.10 -0.55 8.37 8.47 2j1oA1 LEU 203 HA -0.01 -0.03 0.51 -0.75 4.35 4.06 2j1oA1 LEU 203 HB2 -0.03 0.28 0.17 -0.04 1.64 2.02 2j1oA1 LEU 203 HB3 -0.03 -0.08 -0.07 -0.04 1.64 1.43 2j1oA1 LEU 203 HG -0.03 -0.09 0.07 -0.04 1.64 1.55 2j1oA1 LEU 203 HD13 -0.01 0.05 0.04 -0.04 0.93 0.96 2j1oA1 LEU 203 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2j1oA1 GLY 204 H -0.02 0.50 -0.23 -0.55 8.43 8.13 2j1oA1 GLY 204 HA2 -0.02 -0.04 0.40 -0.51 4.01 3.84 2j1oA1 GLY 204 HA3 -0.02 0.23 0.39 -0.51 4.01 4.10 2j1oA1 GLY 205 H -0.01 0.53 -0.24 -0.55 8.43 8.17 2j1oA1 GLY 205 HA2 -0.01 0.08 0.24 -0.51 4.01 3.80 2j1oA1 GLY 205 HA3 0.00 0.02 0.21 -0.51 4.01 3.73 2j1oA1 ILE 206 H -0.00 0.72 -0.10 -0.55 8.25 8.32 2j1oA1 ILE 206 HA 0.01 0.03 0.45 -0.75 4.18 3.91 2j1oA1 ILE 206 HB -0.00 0.08 0.18 -0.04 1.89 2.11 2j1oA1 ILE 206 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.36 2j1oA1 ILE 206 HG13 0.01 0.08 0.02 -0.04 1.21 1.28 2j1oA1 ILE 206 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 2j1oA1 ILE 206 HD13 0.01 -0.04 -0.22 -0.04 0.88 0.59 2j1oA1 ILE 207 H -0.01 0.72 -0.07 -0.55 8.25 8.34 2j1oA1 ILE 207 HA -0.01 -0.01 0.15 -0.75 4.18 3.55 2j1oA1 ILE 207 HB -0.02 0.10 0.08 -0.04 1.89 2.00 2j1oA1 ILE 207 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 2j1oA1 ILE 207 HG13 -0.02 -0.07 -0.04 -0.04 1.21 1.04 2j1oA1 ILE 207 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.59 2j1oA1 ILE 207 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 2j1oA1 GLY 208 H -0.01 0.64 -0.16 -0.55 8.43 8.35 2j1oA1 GLY 208 HA2 -0.01 -0.08 0.46 -0.51 4.01 3.88 2j1oA1 GLY 208 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2j1oA1 GLY 209 H 0.00 0.41 -0.55 -0.55 8.43 7.75 2j1oA1 GLY 209 HA2 0.00 -0.04 0.27 -0.51 4.01 3.74 2j1oA1 GLY 209 HA3 0.00 0.05 0.46 -0.51 4.01 4.02 2j1oA1 GLY 210 H 0.01 0.60 0.12 -0.55 8.43 8.62 2j1oA1 GLY 210 HA2 0.04 0.06 0.37 -0.51 4.01 3.96 2j1oA1 GLY 210 HA3 0.04 -0.01 0.30 -0.51 4.01 3.84 2j1oA1 SER 211 H 0.03 0.07 0.20 -0.55 8.46 8.22 2j1oA1 SER 211 HA 0.01 0.21 0.67 -0.75 4.49 4.62 2j1oA1 SER 211 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.06 2j1oA1 SER 211 HB3 -0.00 0.16 0.18 -0.04 3.93 4.23 2j1oA1 ASP 212 H 0.01 0.19 0.16 -0.55 8.40 8.21 2j1oA1 ASP 212 HA 0.02 0.12 0.38 -0.75 4.63 4.40 2j1oA1 ASP 212 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 2j1oA1 ASP 212 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 2j1oA1 GLU 213 H 0.00 0.07 -0.14 -0.55 8.60 7.99 2j1oA1 GLU 213 HA 0.01 0.10 0.45 -0.75 4.29 4.10 2j1oA1 GLU 213 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 2j1oA1 GLU 213 HB3 -0.03 0.09 0.01 -0.04 1.99 2.02 2j1oA1 GLU 213 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 2j1oA1 GLU 213 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.27 2j1oA1 GLU 214 H 0.02 0.04 -0.22 -0.55 8.60 7.90 2j1oA1 GLU 214 HA 0.21 0.11 0.38 -0.75 4.29 4.24 2j1oA1 GLU 214 HB2 0.09 0.08 0.14 -0.04 2.09 2.36 2j1oA1 GLU 214 HB3 0.27 0.07 -0.00 -0.04 1.99 2.29 2j1oA1 GLU 214 HG2 -0.08 0.09 0.03 -0.04 2.34 2.33 2j1oA1 GLU 214 HG3 -0.03 -0.12 0.08 -0.04 2.34 2.23 2j1oA1 ILE 215 H 0.06 0.52 -0.26 -0.55 8.25 8.02 2j1oA1 ILE 215 HA 0.04 0.02 0.34 -0.75 4.18 3.83 2j1oA1 ILE 215 HB 0.03 0.07 0.08 -0.04 1.89 2.03 2j1oA1 ILE 215 HG12 0.02 -0.06 -0.20 -0.04 1.49 1.21 2j1oA1 ILE 215 HG13 0.04 -0.01 -0.20 -0.04 1.21 1.00 2j1oA1 ILE 215 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2j1oA1 ILE 215 HD13 0.02 0.00 -0.32 -0.04 0.88 0.54 2j1oA1 GLU 216 H 0.04 0.45 -0.20 -0.55 8.60 8.35 2j1oA1 GLU 216 HA 0.04 0.01 0.50 -0.75 4.29 4.08 2j1oA1 GLU 216 HB2 0.03 0.07 0.12 -0.04 2.09 2.28 2j1oA1 GLU 216 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2j1oA1 GLU 216 HG2 0.02 0.25 0.08 -0.04 2.34 2.66 2j1oA1 GLU 216 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 2j1oA1 ARG 217 H 0.09 0.51 -0.07 -0.55 8.46 8.43 2j1oA1 ARG 217 HA 0.10 -0.01 0.57 -0.75 4.34 4.25 2j1oA1 ARG 217 HB2 0.30 0.13 0.18 -0.04 1.90 2.46 2j1oA1 ARG 217 HB3 0.26 0.19 0.07 -0.04 1.80 2.29 2j1oA1 ARG 217 HG2 0.09 0.18 0.09 -0.04 1.67 1.98 2j1oA1 ARG 217 HG3 0.12 0.01 0.04 -0.04 1.67 1.81 2j1oA1 ARG 217 HD2 0.08 -0.10 0.07 -0.04 3.22 3.23 2j1oA1 ARG 217 HD3 0.03 -0.09 0.02 -0.04 3.22 3.14 2j1oA1 LEU 218 H 0.09 0.62 -0.13 -0.55 8.37 8.40 2j1oA1 LEU 218 HA 0.03 0.01 0.43 -0.75 4.35 4.06 2j1oA1 LEU 218 HB2 0.02 0.12 0.08 -0.04 1.64 1.82 2j1oA1 LEU 218 HB3 0.00 -0.10 -0.15 -0.04 1.64 1.35 2j1oA1 LEU 218 HG -0.12 0.05 -0.02 -0.04 1.64 1.52 2j1oA1 LEU 218 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.79 2j1oA1 LEU 218 HD23 -0.25 -0.02 -0.01 -0.04 0.89 0.58 2j1oA1 ARG 219 H 0.05 0.56 -0.13 -0.55 8.46 8.40 2j1oA1 ARG 219 HA 0.03 0.00 0.43 -0.75 4.34 4.05 2j1oA1 ARG 219 HB2 0.02 0.05 0.11 -0.04 1.90 2.05 2j1oA1 ARG 219 HB3 0.03 0.11 0.18 -0.04 1.80 2.07 2j1oA1 ARG 219 HG2 0.00 -0.04 -0.10 -0.04 1.67 1.49 2j1oA1 ARG 219 HG3 0.00 -0.02 0.00 -0.04 1.67 1.61 2j1oA1 ARG 219 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2j1oA1 ARG 219 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2j1oA1 LYS 220 H 0.06 0.52 -0.20 -0.55 8.42 8.26 2j1oA1 LYS 220 HA 0.02 -0.02 0.36 -0.75 4.32 3.92 2j1oA1 LYS 220 HB2 0.07 0.14 0.19 -0.04 1.87 2.22 2j1oA1 LYS 220 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2j1oA1 LYS 220 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 2j1oA1 LYS 220 HG3 0.03 -0.06 0.01 -0.04 1.46 1.39 2j1oA1 LYS 220 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.54 2j1oA1 LYS 220 HD3 0.03 -0.18 0.02 -0.04 1.68 1.51 2j1oA1 LYS 220 HE2 0.03 -0.05 0.15 -0.04 2.99 3.08 2j1oA1 LYS 220 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 2j1oA1 PHE 221 H 0.19 0.75 -0.01 -0.55 8.34 8.71 2j1oA1 PHE 221 HA -0.02 0.02 0.56 -0.75 4.62 4.42 2j1oA1 PHE 221 HB2 -0.03 0.06 0.08 -0.04 3.15 3.22 2j1oA1 PHE 221 HB3 -0.04 0.09 0.16 -0.04 3.06 3.23 2j1oA1 PHE 221 HD2 -0.04 0.16 -0.10 -0.04 7.28 7.25 2j1oA1 PHE 221 HE2 -0.05 -0.03 -0.12 -0.04 7.38 7.14 2j1oA1 PHE 221 HZ -0.04 0.13 -0.00 -0.04 7.32 7.37 2j1oA1 ALA 222 H 0.14 0.63 -0.20 -0.55 8.40 8.42 2j1oA1 ALA 222 HA -0.16 -0.02 0.37 -0.75 4.34 3.77 2j1oA1 ALA 222 HB3 0.03 -0.00 -0.12 -0.04 1.41 1.27 2j1oA1 ARG 223 H -0.04 0.59 -0.06 -0.55 8.46 8.40 2j1oA1 ARG 223 HA -0.06 -0.03 0.55 -0.75 4.34 4.04 2j1oA1 ARG 223 HB2 -0.03 0.06 0.12 -0.04 1.90 2.01 2j1oA1 ARG 223 HB3 -0.04 0.15 0.18 -0.04 1.80 2.05 2j1oA1 ARG 223 HG2 -0.03 -0.02 -0.19 -0.04 1.67 1.40 2j1oA1 ARG 223 HG3 -0.04 -0.06 0.04 -0.04 1.67 1.57 2j1oA1 ARG 223 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.17 2j1oA1 ARG 223 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2j1oA1 CYS 224 H -0.12 0.57 -0.18 -0.55 8.50 8.21 2j1oA1 CYS 224 HA -0.13 -0.03 0.37 -0.75 4.58 4.04 2j1oA1 CYS 224 HB2 -0.21 0.20 0.23 -0.04 2.97 3.14 2j1oA1 CYS 224 HB3 -0.17 0.07 0.07 -0.04 2.97 2.89 2j1oA1 ILE 225 H -0.35 0.56 -0.04 -0.55 8.25 7.86 2j1oA1 ILE 225 HA -0.20 0.03 0.44 -0.75 4.18 3.69 2j1oA1 ILE 225 HB -0.17 -0.03 0.05 -0.04 1.89 1.70 2j1oA1 ILE 225 HG12 -0.54 0.15 0.08 -0.04 1.49 1.15 2j1oA1 ILE 225 HG13 -0.19 0.05 -0.04 -0.04 1.21 0.99 2j1oA1 ILE 225 HG23 -0.55 0.03 0.03 -0.04 0.93 0.39 2j1oA1 ILE 225 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 2j1oA1 GLY 226 H -0.13 0.55 -0.27 -0.55 8.43 8.03 2j1oA1 GLY 226 HA2 -0.04 0.01 0.42 -0.51 4.01 3.89 2j1oA1 GLY 226 HA3 -0.06 0.05 0.26 -0.51 4.01 3.75 2j1oA1 LEU 227 H -0.07 0.65 -0.00 -0.55 8.37 8.40 2j1oA1 LEU 227 HA -0.02 0.02 0.64 -0.75 4.35 4.23 2j1oA1 LEU 227 HB2 -0.09 0.20 0.19 -0.04 1.64 1.90 2j1oA1 LEU 227 HB3 -0.17 -0.04 -0.06 -0.04 1.64 1.33 2j1oA1 LEU 227 HG 0.06 -0.01 0.01 -0.04 1.64 1.65 2j1oA1 LEU 227 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.98 2j1oA1 LEU 227 HD23 0.19 -0.01 0.04 -0.04 0.89 1.06 2j1oA1 LEU 228 H -0.16 0.66 -0.13 -0.55 8.37 8.19 2j1oA1 LEU 228 HA -0.28 -0.06 0.45 -0.75 4.35 3.71 2j1oA1 LEU 228 HB2 -0.21 0.03 0.08 -0.04 1.64 1.50 2j1oA1 LEU 228 HB3 -0.14 0.11 0.17 -0.04 1.64 1.74 2j1oA1 LEU 228 HG -0.13 0.05 -0.29 -0.04 1.64 1.23 2j1oA1 LEU 228 HD13 -0.19 -0.01 0.10 -0.04 0.93 0.78 2j1oA1 LEU 228 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 2j1oA1 PHE 229 H 0.04 0.57 -0.19 -0.55 8.34 8.21 2j1oA1 PHE 229 HA -0.12 0.08 0.38 -0.75 4.62 4.21 2j1oA1 PHE 229 HB2 -0.08 0.04 0.14 -0.04 3.15 3.21 2j1oA1 PHE 229 HB3 -0.08 0.11 0.12 -0.04 3.06 3.17 2j1oA1 PHE 229 HD2 -0.05 0.02 -0.09 -0.04 7.28 7.12 2j1oA1 PHE 229 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2j1oA1 PHE 229 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2j1oA1 GLN 230 H -0.01 0.36 -0.26 -0.55 8.47 8.01 2j1oA1 GLN 230 HA -0.13 0.04 0.41 -0.75 4.36 3.92 2j1oA1 GLN 230 HB2 -0.28 0.08 0.17 -0.04 2.15 2.08 2j1oA1 GLN 230 HB3 -0.79 -0.03 0.07 -0.04 2.02 1.23 2j1oA1 GLN 230 HG2 0.07 0.15 0.10 -0.04 2.40 2.67 2j1oA1 GLN 230 HG3 -0.16 -0.06 0.05 -0.04 2.39 2.18 2j1oA1 GLN 230 HE21 0.29 0.01 -0.04 -0.04 6.97 7.18 2j1oA1 GLN 230 HE22 0.20 -0.00 -0.02 -0.04 7.69 7.83 2j1oA1 VAL 231 H -0.24 0.57 -0.06 -0.55 8.24 7.96 2j1oA1 VAL 231 HA -0.19 -0.04 0.45 -0.75 4.13 3.60 2j1oA1 VAL 231 HB -0.33 0.09 0.16 -0.04 2.12 2.00 2j1oA1 VAL 231 HG13 -0.18 -0.04 -0.07 -0.04 0.97 0.65 2j1oA1 VAL 231 HG23 -0.91 0.05 -0.02 -0.04 0.95 0.03 2j1oA1 VAL 232 H -0.23 0.70 -0.01 -0.55 8.24 8.15 2j1oA1 VAL 232 HA -0.14 -0.06 0.42 -0.75 4.13 3.60 2j1oA1 VAL 232 HB -0.30 0.16 0.16 -0.04 2.12 2.09 2j1oA1 VAL 232 HG13 -0.20 0.03 -0.12 -0.04 0.97 0.63 2j1oA1 VAL 232 HG23 -0.17 0.01 0.07 -0.04 0.95 0.82 2j1oA1 ASP 233 H -0.34 0.56 -0.17 -0.55 8.40 7.90 2j1oA1 ASP 233 HA -0.22 -0.01 0.36 -0.75 4.63 4.00 2j1oA1 ASP 233 HB2 -0.22 0.09 0.17 -0.04 2.71 2.70 2j1oA1 ASP 233 HB3 -0.11 -0.03 -0.01 -0.04 2.70 2.51 2j1oA1 ASP 234 H -0.05 0.47 -0.20 -0.55 8.40 8.07 2j1oA1 ASP 234 HA 0.03 0.07 0.57 -0.75 4.63 4.54 2j1oA1 ASP 234 HB2 0.13 0.15 0.29 -0.04 2.71 3.24 2j1oA1 ASP 234 HB3 0.12 -0.15 0.10 -0.04 2.70 2.72 2j1oA1 ILE 235 H -0.04 0.62 -0.03 -0.55 8.25 8.26 2j1oA1 ILE 235 HA 0.00 -0.05 0.45 -0.75 4.18 3.83 2j1oA1 ILE 235 HB -0.07 0.16 0.18 -0.04 1.89 2.12 2j1oA1 ILE 235 HG12 0.00 -0.09 -0.03 -0.04 1.49 1.34 2j1oA1 ILE 235 HG13 -0.01 0.13 0.00 -0.04 1.21 1.30 2j1oA1 ILE 235 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2j1oA1 ILE 235 HD13 -0.05 -0.01 -0.25 -0.04 0.88 0.53 2j1oA1 LEU 236 H -0.07 0.78 -0.03 -0.55 8.37 8.50 2j1oA1 LEU 236 HA -0.04 -0.05 0.43 -0.75 4.35 3.93 2j1oA1 LEU 236 HB2 -0.09 0.12 0.11 -0.04 1.64 1.74 2j1oA1 LEU 236 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2j1oA1 LEU 236 HG -0.12 0.22 -0.01 -0.04 1.64 1.69 2j1oA1 LEU 236 HD13 -0.14 -0.00 -0.07 -0.04 0.93 0.68 2j1oA1 LEU 236 HD23 -0.07 -0.04 -0.10 -0.04 0.89 0.64 2j1oA1 ASP 237 H -0.03 0.47 -0.20 -0.55 8.40 8.10 2j1oA1 ASP 237 HA -0.01 0.02 0.36 -0.75 4.63 4.25 2j1oA1 ASP 237 HB2 0.01 0.09 0.18 -0.04 2.71 2.94 2j1oA1 ASP 237 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 2j1oA1 VAL 238 H -0.00 0.28 -0.39 -0.55 8.24 7.58 2j1oA1 VAL 238 HA 0.00 0.09 0.64 -0.75 4.13 4.11 2j1oA1 VAL 238 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 2j1oA1 VAL 238 HG13 0.00 0.05 0.05 -0.04 0.97 1.03 2j1oA1 VAL 238 HG23 0.01 -0.04 -0.01 -0.04 0.95 0.87 2j1oA1 THR 239 H -0.01 0.27 -0.21 -0.55 8.28 7.78 2j1oA1 THR 239 HA -0.00 0.14 0.66 -0.75 4.39 4.43 2j1oA1 THR 239 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 2j1oA1 THR 239 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.10 2j1oA1 ILE 254 HA -0.02 -0.03 0.29 -0.75 4.18 3.66 2j1oA1 ILE 254 HB -0.03 0.06 0.09 -0.04 1.89 1.96 2j1oA1 ILE 254 HG12 -0.03 -0.06 -0.12 -0.04 1.49 1.23 2j1oA1 ILE 254 HG13 -0.05 -0.12 -0.26 -0.04 1.21 0.74 2j1oA1 ILE 254 HG23 -0.01 0.15 0.08 -0.04 0.93 1.11 2j1oA1 ILE 254 HD13 -0.09 0.07 -0.02 -0.04 0.88 0.81 2j1oA1 ALA 255 H -0.01 0.19 0.12 -0.55 8.40 8.14 2j1oA1 ALA 255 HA -0.05 0.12 0.75 -0.75 4.34 4.40 2j1oA1 ALA 255 HB3 -0.12 -0.01 0.09 -0.04 1.41 1.34 2j1oA1 ASP 256 H 0.02 0.18 -0.07 -0.55 8.40 7.98 2j1oA1 ASP 256 HA 0.06 0.14 0.76 -0.75 4.63 4.83 2j1oA1 ASP 256 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 2j1oA1 ASP 256 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 2j1oA1 LYS 257 H 0.01 0.18 -0.03 -0.55 8.42 8.02 2j1oA1 LYS 257 HA 0.01 0.05 0.41 -0.75 4.32 4.03 2j1oA1 LYS 257 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 2j1oA1 LYS 257 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.74 2j1oA1 LYS 257 HG2 0.00 0.03 0.09 -0.04 1.46 1.54 2j1oA1 LYS 257 HG3 -0.01 0.02 0.06 -0.04 1.46 1.50 2j1oA1 LYS 257 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 2j1oA1 LYS 257 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2j1oA1 LYS 257 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2j1oA1 LYS 257 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2j1oA1 LEU 258 H -0.01 0.67 -0.13 -0.55 8.37 8.35 2j1oA1 LEU 258 HA -0.02 0.07 0.84 -0.75 4.35 4.49 2j1oA1 LEU 258 HB2 -0.05 0.08 0.11 -0.04 1.64 1.75 2j1oA1 LEU 258 HB3 -0.06 -0.11 -0.05 -0.04 1.64 1.38 2j1oA1 LEU 258 HG -0.04 0.04 -0.03 -0.04 1.64 1.56 2j1oA1 LEU 258 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 2j1oA1 LEU 258 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 2j1oA1 THR 259 H -0.02 0.14 0.13 -0.55 8.28 7.97 2j1oA1 THR 259 HA 0.03 0.30 0.85 -0.75 4.39 4.82 2j1oA1 THR 259 HB 0.08 -0.04 0.10 -0.04 4.32 4.42 2j1oA1 THR 259 HG23 0.04 0.07 -0.34 -0.04 1.22 0.95 2j1oA1 TYR 260 H 0.22 0.23 0.13 -0.55 8.29 8.33 2j1oA1 TYR 260 HA 0.06 0.02 0.50 -0.75 4.56 4.39 2j1oA1 TYR 260 HB2 0.06 0.09 0.16 -0.04 3.06 3.33 2j1oA1 TYR 260 HB3 0.09 -0.03 0.01 -0.04 2.98 3.01 2j1oA1 TYR 260 HD2 0.07 0.02 0.01 -0.04 7.15 7.21 2j1oA1 TYR 260 HE2 0.14 0.01 -0.07 -0.04 6.85 6.89 2j1oA1 PRO 261 HA 0.07 0.00 -0.06 -0.51 4.44 3.94 2j1oA1 PRO 261 HB2 0.04 0.08 -0.12 -0.04 2.28 2.24 2j1oA1 PRO 261 HB3 0.04 -0.06 -0.04 -0.04 2.02 1.91 2j1oA1 PRO 261 HG2 0.05 0.27 -0.13 -0.04 2.03 2.17 2j1oA1 PRO 261 HG3 0.06 -0.01 -0.08 -0.04 2.03 1.96 2j1oA1 PRO 261 HD2 0.11 0.08 -0.01 -0.04 3.68 3.81 2j1oA1 PRO 261 HD3 0.18 0.08 0.03 -0.04 3.65 3.90 2j1oA1 LYS 262 H 0.03 0.04 -0.38 -0.55 8.42 7.55 2j1oA1 LYS 262 HA 0.01 0.05 0.55 -0.75 4.32 4.18 2j1oA1 LYS 262 HB2 -0.00 -0.10 0.13 -0.04 1.87 1.85 2j1oA1 LYS 262 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 2j1oA1 LYS 262 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 2j1oA1 LYS 262 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.37 2j1oA1 LYS 262 HD2 -0.00 0.06 0.10 -0.04 1.69 1.81 2j1oA1 LYS 262 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 2j1oA1 LYS 262 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 2j1oA1 LYS 262 HE3 0.01 0.13 -0.07 -0.04 2.99 3.02 2j1oA1 LEU 263 H -0.00 0.32 -0.11 -0.55 8.37 8.04 2j1oA1 LEU 263 HA -0.01 0.10 0.57 -0.75 4.35 4.26 2j1oA1 LEU 263 HB2 -0.07 -0.00 0.06 -0.04 1.64 1.59 2j1oA1 LEU 263 HB3 -0.04 -0.15 -0.03 -0.04 1.64 1.38 2j1oA1 LEU 263 HG -0.05 0.03 0.01 -0.04 1.64 1.59 2j1oA1 LEU 263 HD13 -0.10 -0.04 -0.26 -0.04 0.93 0.49 2j1oA1 LEU 263 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 2j1oA1 MET 264 H 0.04 0.48 0.15 -0.55 8.47 8.60 2j1oA1 MET 264 HA 0.01 0.04 0.63 -0.75 4.52 4.44 2j1oA1 MET 264 HB2 0.09 0.16 -0.05 -0.04 2.15 2.31 2j1oA1 MET 264 HB3 0.03 -0.19 0.07 -0.04 2.03 1.89 2j1oA1 MET 264 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.54 2j1oA1 MET 264 HG3 0.11 -0.00 0.03 -0.04 2.56 2.65 2j1oA1 MET 264 HE3 -0.03 0.02 -0.16 -0.04 2.10 1.89 2j1oA1 GLY 265 H 0.02 -0.06 0.07 -0.55 8.43 7.92 2j1oA1 GLY 265 HA2 0.02 0.52 0.93 -0.51 4.01 4.98 2j1oA1 GLY 265 HA3 0.02 -0.10 0.37 -0.51 4.01 3.79 2j1oA1 LEU 266 H 0.02 0.25 0.16 -0.55 8.37 8.26 2j1oA1 LEU 266 HA 0.04 0.12 0.51 -0.75 4.35 4.26 2j1oA1 LEU 266 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 2j1oA1 LEU 266 HB3 0.01 -0.07 0.17 -0.04 1.64 1.72 2j1oA1 LEU 266 HG 0.01 -0.05 -0.21 -0.04 1.64 1.35 2j1oA1 LEU 266 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2j1oA1 LEU 266 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2j1oA1 GLU 267 H 0.02 0.12 -0.03 -0.55 8.60 8.15 2j1oA1 GLU 267 HA 0.01 0.14 0.36 -0.75 4.29 4.06 2j1oA1 GLU 267 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2j1oA1 GLU 267 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2j1oA1 GLU 267 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2j1oA1 GLU 267 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2j1oA1 LYS 268 H 0.02 0.03 -0.17 -0.55 8.42 7.76 2j1oA1 LYS 268 HA 0.03 0.09 0.63 -0.75 4.32 4.33 2j1oA1 LYS 268 HB2 0.02 -0.18 0.13 -0.04 1.87 1.80 2j1oA1 LYS 268 HB3 0.02 0.07 -0.01 -0.04 1.79 1.83 2j1oA1 LYS 268 HG2 0.01 0.04 0.05 -0.04 1.46 1.53 2j1oA1 LYS 268 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2j1oA1 LYS 268 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 2j1oA1 LYS 268 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2j1oA1 LYS 268 HE2 -0.01 0.06 0.03 -0.04 2.99 3.03 2j1oA1 LYS 268 HE3 -0.00 -0.07 0.07 -0.04 2.99 2.95 2j1oA1 SER 269 H 0.06 0.57 -0.35 -0.55 8.46 8.19 2j1oA1 SER 269 HA 0.14 -0.02 0.44 -0.75 4.49 4.30 2j1oA1 SER 269 HB2 0.06 0.21 0.18 -0.04 3.95 4.36 2j1oA1 SER 269 HB3 0.07 -0.03 -0.09 -0.04 3.93 3.84 2j1oA1 ARG 270 H 0.03 0.51 -0.09 -0.55 8.46 8.36 2j1oA1 ARG 270 HA -0.02 0.06 0.53 -0.75 4.34 4.16 2j1oA1 ARG 270 HB2 0.01 0.12 0.16 -0.04 1.90 2.15 2j1oA1 ARG 270 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.72 2j1oA1 ARG 270 HG2 -0.02 0.01 0.03 -0.04 1.67 1.66 2j1oA1 ARG 270 HG3 0.00 0.15 0.05 -0.04 1.67 1.83 2j1oA1 ARG 270 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 2j1oA1 ARG 270 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 2j1oA1 GLU 271 H 0.04 0.40 -0.19 -0.55 8.60 8.31 2j1oA1 GLU 271 HA 0.02 0.03 0.50 -0.75 4.29 4.09 2j1oA1 GLU 271 HB2 0.05 0.11 0.21 -0.04 2.09 2.43 2j1oA1 GLU 271 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 2j1oA1 GLU 271 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 2j1oA1 GLU 271 HG3 0.02 0.11 0.08 -0.04 2.34 2.52 2j1oA1 PHE 272 H 0.17 0.51 -0.21 -0.55 8.34 8.26 2j1oA1 PHE 272 HA -0.04 -0.00 0.52 -0.75 4.62 4.35 2j1oA1 PHE 272 HB2 -0.02 0.02 0.11 -0.04 3.15 3.22 2j1oA1 PHE 272 HB3 -0.09 0.16 0.16 -0.04 3.06 3.26 2j1oA1 PHE 272 HD2 -0.18 -0.00 0.01 -0.04 7.28 7.07 2j1oA1 PHE 272 HE2 -0.14 0.00 -0.04 -0.04 7.38 7.16 2j1oA1 PHE 272 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 2j1oA1 ALA 273 H -0.05 0.62 -0.03 -0.55 8.40 8.40 2j1oA1 ALA 273 HA -0.33 -0.01 0.54 -0.75 4.34 3.79 2j1oA1 ALA 273 HB3 -0.13 0.05 0.11 -0.04 1.41 1.40 2j1oA1 GLU 274 H -0.05 0.50 -0.26 -0.55 8.60 8.24 2j1oA1 GLU 274 HA -0.06 0.03 0.44 -0.75 4.29 3.94 2j1oA1 GLU 274 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 2j1oA1 GLU 274 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.87 2j1oA1 GLU 274 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2j1oA1 GLU 274 HG3 -0.04 0.09 0.04 -0.04 2.34 2.39 2j1oA1 LYS 275 H -0.03 0.54 -0.09 -0.55 8.42 8.29 2j1oA1 LYS 275 HA -0.01 -0.01 0.47 -0.75 4.32 4.01 2j1oA1 LYS 275 HB2 0.07 0.06 0.16 -0.04 1.87 2.11 2j1oA1 LYS 275 HB3 0.03 0.13 0.19 -0.04 1.79 2.10 2j1oA1 LYS 275 HG2 0.05 -0.01 -0.13 -0.04 1.46 1.34 2j1oA1 LYS 275 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 2j1oA1 LYS 275 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 2j1oA1 LYS 275 HD3 0.18 -0.00 -0.01 -0.04 1.68 1.81 2j1oA1 LYS 275 HE2 0.08 -0.00 -0.03 -0.04 2.99 3.00 2j1oA1 LYS 275 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 2j1oA1 LEU 276 H -0.26 0.66 -0.11 -0.55 8.37 8.11 2j1oA1 LEU 276 HA -0.17 -0.02 0.42 -0.75 4.35 3.82 2j1oA1 LEU 276 HB2 -0.36 0.13 0.20 -0.04 1.64 1.57 2j1oA1 LEU 276 HB3 -0.28 0.03 0.05 -0.04 1.64 1.40 2j1oA1 LEU 276 HG -0.95 0.14 0.06 -0.04 1.64 0.86 2j1oA1 LEU 276 HD13 -0.86 -0.03 -0.15 -0.04 0.93 -0.14 2j1oA1 LEU 276 HD23 -0.28 -0.02 0.02 -0.04 0.89 0.57 2j1oA1 ASN 277 H -0.14 0.57 -0.14 -0.55 8.53 8.28 2j1oA1 ASN 277 HA -0.10 0.01 0.41 -0.75 4.76 4.32 2j1oA1 ASN 277 HB2 -0.09 0.10 0.13 -0.04 2.88 2.98 2j1oA1 ASN 277 HB3 -0.06 0.07 0.12 -0.04 2.79 2.88 2j1oA1 ASN 277 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.85 2j1oA1 ASN 277 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 2j1oA1 THR 278 H -0.05 0.58 -0.12 -0.55 8.28 8.14 2j1oA1 THR 278 HA -0.00 0.00 0.50 -0.75 4.39 4.13 2j1oA1 THR 278 HB -0.01 0.09 0.16 -0.04 4.32 4.52 2j1oA1 THR 278 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.10 2j1oA1 GLU 279 H -0.03 0.70 -0.04 -0.55 8.60 8.68 2j1oA1 GLU 279 HA 0.01 -0.02 0.44 -0.75 4.29 3.96 2j1oA1 GLU 279 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 2j1oA1 GLU 279 HB3 -0.04 0.09 0.16 -0.04 1.99 2.16 2j1oA1 GLU 279 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 2j1oA1 GLU 279 HG3 0.00 0.01 -0.16 -0.04 2.34 2.16 2j1oA1 ALA 280 H -0.06 0.61 -0.16 -0.55 8.40 8.24 2j1oA1 ALA 280 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 2j1oA1 ALA 280 HB3 -0.23 0.03 0.12 -0.04 1.41 1.30 2j1oA1 ARG 281 H 0.05 0.50 -0.19 -0.55 8.46 8.27 2j1oA1 ARG 281 HA 0.15 -0.02 0.27 -0.75 4.34 3.98 2j1oA1 ARG 281 HB2 0.04 0.13 0.18 -0.04 1.90 2.20 2j1oA1 ARG 281 HB3 0.04 -0.08 0.01 -0.04 1.80 1.73 2j1oA1 ARG 281 HG2 0.06 -0.09 0.02 -0.04 1.67 1.62 2j1oA1 ARG 281 HG3 0.11 -0.04 0.02 -0.04 1.67 1.71 2j1oA1 ARG 281 HD2 0.01 0.29 -0.02 -0.04 3.22 3.46 2j1oA1 ARG 281 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.08 2j1oA1 ASP 282 H 0.05 0.59 -0.19 -0.55 8.40 8.30 2j1oA1 ASP 282 HA 0.05 -0.05 0.45 -0.75 4.63 4.32 2j1oA1 ASP 282 HB2 0.04 0.15 0.14 -0.04 2.71 3.00 2j1oA1 ASP 282 HB3 0.04 -0.08 0.05 -0.04 2.70 2.66 2j1oA1 GLN 283 H 0.11 0.56 -0.30 -0.55 8.47 8.30 2j1oA1 GLN 283 HA 0.10 0.00 0.52 -0.75 4.36 4.23 2j1oA1 GLN 283 HB2 0.23 0.15 0.11 -0.04 2.15 2.60 2j1oA1 GLN 283 HB3 0.15 -0.04 0.13 -0.04 2.02 2.22 2j1oA1 GLN 283 HG2 0.10 0.29 0.04 -0.04 2.40 2.79 2j1oA1 GLN 283 HG3 0.12 -0.15 -0.18 -0.04 2.39 2.14 2j1oA1 GLN 283 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 2j1oA1 GLN 283 HE22 0.05 0.16 -0.06 -0.04 7.69 7.80 2j1oA1 LEU 284 H 0.10 0.45 -0.33 -0.55 8.37 8.04 2j1oA1 LEU 284 HA 0.26 0.13 0.67 -0.75 4.35 4.66 2j1oA1 LEU 284 HB2 -0.00 0.11 0.04 -0.04 1.64 1.75 2j1oA1 LEU 284 HB3 -0.08 -0.11 0.10 -0.04 1.64 1.52 2j1oA1 LEU 284 HG -0.09 0.13 -0.05 -0.04 1.64 1.59 2j1oA1 LEU 284 HD13 -0.45 -0.03 -0.06 -0.04 0.93 0.34 2j1oA1 LEU 284 HD23 -0.52 0.00 -0.23 -0.04 0.89 0.10 2j1oA1 LEU 285 H 0.10 0.36 -0.40 -0.55 8.37 7.88 2j1oA1 LEU 285 HA 0.05 -0.03 0.52 -0.75 4.35 4.14 2j1oA1 LEU 285 HB2 0.04 0.31 0.18 -0.04 1.64 2.13 2j1oA1 LEU 285 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2j1oA1 LEU 285 HG 0.03 0.03 0.08 -0.04 1.64 1.74 2j1oA1 LEU 285 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 2j1oA1 LEU 285 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 2j1oA1 GLY 286 H 0.01 0.11 0.18 -0.55 8.43 8.19 2j1oA1 GLY 286 HA2 -0.06 -0.06 0.34 -0.51 4.01 3.73 2j1oA1 GLY 286 HA3 -0.13 0.13 0.57 -0.51 4.01 4.07 2j1oA1 PHE 287 H 0.17 0.44 -0.37 -0.55 8.34 8.02 2j1oA1 PHE 287 HA -0.03 0.08 0.74 -0.75 4.62 4.66 2j1oA1 PHE 287 HB2 -0.06 0.13 0.05 -0.04 3.15 3.23 2j1oA1 PHE 287 HB3 -0.06 -0.02 0.05 -0.04 3.06 2.99 2j1oA1 PHE 287 HD2 -0.05 0.08 -0.03 -0.04 7.28 7.24 2j1oA1 PHE 287 HE2 -0.04 0.07 -0.01 -0.04 7.38 7.37 2j1oA1 PHE 287 HZ -0.04 -0.03 0.05 -0.04 7.32 7.26 2j1oA1 ASP 288 H 0.13 0.17 0.15 -0.55 8.40 8.31 2j1oA1 ASP 288 HA 0.03 0.04 0.50 -0.75 4.63 4.44 2j1oA1 ASP 288 HB2 0.04 0.13 0.19 -0.04 2.71 3.03 2j1oA1 ASP 288 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2j1oA1 SER 289 H 0.01 0.15 0.20 -0.55 8.46 8.27 2j1oA1 SER 289 HA 0.00 0.15 0.23 -0.75 4.49 4.12 2j1oA1 SER 289 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.95 2j1oA1 SER 289 HB3 -0.00 0.05 0.10 -0.04 3.93 4.03 2j1oA1 ASP 290 H -0.01 0.07 -0.10 -0.55 8.40 7.82 2j1oA1 ASP 290 HA -0.03 0.08 0.46 -0.75 4.63 4.39 2j1oA1 ASP 290 HB2 -0.01 0.02 0.03 -0.04 2.71 2.70 2j1oA1 ASP 290 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 2j1oA1 LYS 291 H -0.02 0.11 -0.28 -0.55 8.42 7.66 2j1oA1 LYS 291 HA -0.08 0.07 0.36 -0.75 4.32 3.92 2j1oA1 LYS 291 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2j1oA1 LYS 291 HB3 -0.07 0.06 0.09 -0.04 1.79 1.83 2j1oA1 LYS 291 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 2j1oA1 LYS 291 HG3 -0.01 -0.18 0.01 -0.04 1.46 1.23 2j1oA1 LYS 291 HD2 0.02 -0.14 0.08 -0.04 1.69 1.61 2j1oA1 LYS 291 HD3 0.01 0.35 0.15 -0.04 1.68 2.16 2j1oA1 LYS 291 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 2j1oA1 LYS 291 HE3 0.00 0.13 0.04 -0.04 2.99 3.12 2j1oA1 VAL 292 H -0.07 0.31 -0.30 -0.55 8.24 7.63 2j1oA1 VAL 292 HA -0.22 0.07 0.42 -0.75 4.13 3.65 2j1oA1 VAL 292 HB -0.11 -0.05 0.02 -0.04 2.12 1.94 2j1oA1 VAL 292 HG13 -0.02 0.13 -0.11 -0.04 0.97 0.93 2j1oA1 VAL 292 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.88 2j1oA1 ALA 293 H -0.11 0.32 -0.29 -0.55 8.40 7.78 2j1oA1 ALA 293 HA -0.08 -0.02 0.28 -0.75 4.34 3.77 2j1oA1 ALA 293 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 2j1oA1 PRO 294 HA -0.31 0.02 0.46 -0.51 4.44 4.10 2j1oA1 PRO 294 HB2 -0.53 0.07 0.04 -0.04 2.28 1.82 2j1oA1 PRO 294 HB3 -1.56 -0.01 0.05 -0.04 2.02 0.47 2j1oA1 PRO 294 HG2 -0.61 0.11 0.06 -0.04 2.03 1.55 2j1oA1 PRO 294 HG3 -0.79 -0.04 0.06 -0.04 2.03 1.22 2j1oA1 PRO 294 HD2 -0.26 0.41 -0.31 -0.04 3.68 3.48 2j1oA1 PRO 294 HD3 -0.23 0.15 0.07 -0.04 3.65 3.61 2j1oA1 LEU 295 H -0.24 0.32 -0.19 -0.55 8.37 7.71 2j1oA1 LEU 295 HA -0.06 0.02 0.44 -0.75 4.35 3.99 2j1oA1 LEU 295 HB2 -0.37 0.16 0.09 -0.04 1.64 1.47 2j1oA1 LEU 295 HB3 -0.69 -0.01 -0.02 -0.04 1.64 0.87 2j1oA1 LEU 295 HG -0.29 0.04 -0.01 -0.04 1.64 1.33 2j1oA1 LEU 295 HD13 -0.58 0.01 -0.08 -0.04 0.93 0.24 2j1oA1 LEU 295 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.62 2j1oA1 LEU 296 H -0.10 0.53 -0.14 -0.55 8.37 8.12 2j1oA1 LEU 296 HA 0.07 0.05 0.54 -0.75 4.35 4.25 2j1oA1 LEU 296 HB2 -0.03 0.11 0.15 -0.04 1.64 1.82 2j1oA1 LEU 296 HB3 0.01 -0.05 0.01 -0.04 1.64 1.56 2j1oA1 LEU 296 HG -0.06 0.19 -0.09 -0.04 1.64 1.64 2j1oA1 LEU 296 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 2j1oA1 LEU 296 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2j1oA1 ALA 297 H -0.04 0.69 -0.05 -0.55 8.40 8.45 2j1oA1 ALA 297 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 2j1oA1 ALA 297 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 2j1oA1 LEU 298 H 0.04 0.40 -0.32 -0.55 8.37 7.95 2j1oA1 LEU 298 HA 0.10 0.01 0.40 -0.75 4.35 4.11 2j1oA1 LEU 298 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 2j1oA1 LEU 298 HB3 0.16 0.15 0.14 -0.04 1.64 2.04 2j1oA1 LEU 298 HG 0.11 -0.00 -0.21 -0.04 1.64 1.50 2j1oA1 LEU 298 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 2j1oA1 LEU 298 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 2j1oA1 ALA 299 H 0.14 0.50 -0.13 -0.55 8.40 8.36 2j1oA1 ALA 299 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2j1oA1 ALA 299 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 2j1oA1 ASN 300 H 0.07 0.63 -0.16 -0.55 8.53 8.52 2j1oA1 ASN 300 HA 0.01 0.02 0.54 -0.75 4.76 4.58 2j1oA1 ASN 300 HB2 0.06 0.11 0.13 -0.04 2.88 3.14 2j1oA1 ASN 300 HB3 0.04 -0.05 -0.07 -0.04 2.79 2.66 2j1oA1 ASN 300 HD21 0.01 -0.05 -0.12 -0.04 7.03 6.83 2j1oA1 ASN 300 HD22 0.02 -0.06 -0.13 -0.04 7.74 7.54 2j1oA1 TYR 301 H 0.18 0.57 -0.09 -0.55 8.29 8.39 2j1oA1 TYR 301 HA 0.01 -0.02 0.38 -0.75 4.56 4.17 2j1oA1 TYR 301 HB2 0.02 -0.07 0.11 -0.04 3.06 3.08 2j1oA1 TYR 301 HB3 0.03 0.12 0.22 -0.04 2.98 3.30 2j1oA1 TYR 301 HD2 0.03 0.00 -0.02 -0.04 7.15 7.13 2j1oA1 TYR 301 HE2 0.05 -0.04 -0.03 -0.04 6.85 6.79 2j1oA1 ILE 302 H 0.11 0.38 -0.26 -0.55 8.25 7.93 2j1oA1 ILE 302 HA -0.19 0.02 0.32 -0.75 4.18 3.57 2j1oA1 ILE 302 HB 0.01 0.06 0.14 -0.04 1.89 2.06 2j1oA1 ILE 302 HG12 0.25 -0.07 0.02 -0.04 1.49 1.64 2j1oA1 ILE 302 HG13 0.30 0.10 0.10 -0.04 1.21 1.67 2j1oA1 ILE 302 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 2j1oA1 ILE 302 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.80 2j1oA1 ALA 303 H -0.05 0.39 -0.16 -0.55 8.40 8.03 2j1oA1 ALA 303 HA -0.12 -0.01 0.35 -0.75 4.34 3.81 2j1oA1 ALA 303 HB3 -0.07 -0.03 0.10 -0.04 1.41 1.37 2j1oA1 ASN 304 H -0.10 0.41 -0.33 -0.55 8.53 7.96 2j1oA1 ASN 304 HA -0.07 0.03 0.63 -0.75 4.76 4.59 2j1oA1 ASN 304 HB2 -0.05 0.08 0.03 -0.04 2.88 2.90 2j1oA1 ASN 304 HB3 -0.04 -0.10 0.04 -0.04 2.79 2.64 2j1oA1 ASN 304 HD21 -0.00 -0.13 -0.04 -0.04 7.03 6.82 2j1oA1 ASN 304 HD22 0.01 -0.04 -0.15 -0.04 7.74 7.51 2j1oA1 ARG 305 H -0.06 0.18 0.19 -0.55 8.46 8.22 2j1oA1 ARG 305 HA -0.07 0.02 0.23 -0.75 4.34 3.76 2j1oA1 ARG 305 HB2 -0.12 0.03 -0.31 -0.04 1.90 1.46 2j1oA1 ARG 305 HB3 -0.09 -0.15 0.08 -0.04 1.80 1.60 2j1oA1 ARG 305 HG2 -0.21 0.39 0.16 -0.04 1.67 1.96 2j1oA1 ARG 305 HG3 -0.15 -0.10 0.06 -0.04 1.67 1.44 2j1oA1 ARG 305 HD2 -0.08 -0.20 0.10 -0.04 3.22 3.00 2j1oA1 ARG 305 HD3 -0.14 0.05 0.04 -0.04 3.22 3.12 2j1oA1 GLN 306 H -0.05 0.20 0.05 -0.55 8.47 8.12 2j1oA1 GLN 306 HA -0.03 0.21 0.70 -0.75 4.36 4.49