============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 64 0.840 -51.259 -0.907 -1.376 -99.200 -91.000 PHE 71 1.000 -54.575 2.213 -12.226 -99.200 -91.000 PHE 93 1.000 -55.361 -6.531 9.977 -99.200 -91.000 TYR 116 0.840 -53.935 -17.953 -4.678 -99.200 -91.000 TYR 118 0.840 -47.910 -25.812 -10.579 -99.200 -91.000 TYR 123 0.840 -49.068 -15.322 -17.895 -99.200 -91.000 TYR 143 0.840 -39.757 -29.057 -1.339 -99.200 -91.000 PHE 145 1.000 -43.622 -32.590 -5.758 -99.200 -91.000 TYR 149 0.840 -51.388 -22.142 -17.121 -99.200 -91.000 PHE 168 1.000 -30.287 -29.246 12.678 -99.200 -91.000 PHE 169 1.000 -26.705 -23.494 10.287 -99.200 -91.000 PHE 182 1.000 -28.878 -26.791 7.174 -99.200 -91.000 PHE 183 1.000 -25.928 -29.136 3.928 -99.200 -91.000 PHE 185 1.000 -34.802 -31.475 10.603 -99.200 -91.000 TYR 215 0.840 -26.474 -15.509 -12.943 -99.200 -91.000 TYR 218 0.840 -26.858 -2.753 -4.249 -99.200 -91.000 TYR 220 0.840 -34.250 -8.651 -7.073 -99.200 -91.000 HIS 226 0.900 -39.510 -14.681 -13.996 -99.200 -91.000 TYR 232 0.840 -24.600 -29.947 -5.534 -99.200 -91.000 TRP 238 1.040 -22.602 -17.478 -4.912 -99.200 -91.000 TRP6 238 1.020 -21.686 -15.361 -4.359 -99.200 -91.000 PHE 239 1.000 -23.854 -24.586 2.857 -99.200 -91.000 PHE 242 1.000 -22.886 -15.361 1.487 -99.200 -91.000 PHE 254 1.000 -20.304 -11.345 -0.871 -99.200 -91.000 PHE 272 1.000 -34.062 -22.632 -2.759 -99.200 -91.000 PHE 279 1.000 -37.556 -33.197 -5.345 -99.200 -91.000 TRP 289 1.040 -43.932 -12.865 -12.299 -99.200 -91.000 TRP6 289 1.020 -45.931 -13.043 -13.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4rB1 PRO 7 HA 0.01 -0.04 0.23 -0.51 4.44 4.12 2j4rB1 PRO 7 HB2 0.01 -0.07 0.08 -0.04 2.28 2.26 2j4rB1 PRO 7 HB3 0.01 -0.04 0.04 -0.04 2.02 2.00 2j4rB1 PRO 7 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 2j4rB1 PRO 7 HG3 0.01 -0.00 0.06 -0.04 2.03 2.05 2j4rB1 PRO 7 HD2 0.00 -0.03 0.09 -0.04 3.68 3.71 2j4rB1 PRO 7 HD3 0.00 -0.01 0.06 -0.04 3.65 3.66 2j4rB1 ILE 8 H 0.01 0.07 0.14 -0.55 8.25 7.91 2j4rB1 ILE 8 HA 0.01 0.20 0.60 -0.75 4.18 4.24 2j4rB1 ILE 8 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2j4rB1 ILE 8 HG12 0.01 -0.01 0.07 -0.04 1.49 1.52 2j4rB1 ILE 8 HG13 0.01 -0.07 0.12 -0.04 1.21 1.23 2j4rB1 ILE 8 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 2j4rB1 ILE 8 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 2j4rB1 MET 9 H 0.01 0.34 0.37 -0.55 8.47 8.64 2j4rB1 MET 9 HA 0.01 0.17 0.90 -0.75 4.52 4.84 2j4rB1 MET 9 HB2 0.00 0.09 -0.10 -0.04 2.15 2.10 2j4rB1 MET 9 HB3 0.00 0.00 0.09 -0.04 2.03 2.08 2j4rB1 MET 9 HG2 -0.00 0.02 -0.21 -0.04 2.63 2.39 2j4rB1 MET 9 HG3 0.00 -0.11 0.23 -0.04 2.56 2.65 2j4rB1 MET 9 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 2j4rB1 ARG 10 H 0.01 0.17 0.30 -0.55 8.46 8.39 2j4rB1 ARG 10 HA 0.01 0.33 1.22 -0.75 4.34 5.14 2j4rB1 ARG 10 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 2j4rB1 ARG 10 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.78 2j4rB1 ARG 10 HG2 0.06 -0.01 -0.07 -0.04 1.67 1.61 2j4rB1 ARG 10 HG3 0.04 -0.09 -0.17 -0.04 1.67 1.42 2j4rB1 ARG 10 HD2 0.11 0.26 -0.03 -0.04 3.22 3.52 2j4rB1 ARG 10 HD3 0.22 -0.06 -0.10 -0.04 3.22 3.25 2j4rB1 VAL 11 H -0.03 0.52 0.34 -0.55 8.24 8.52 2j4rB1 VAL 11 HA -0.03 0.29 1.15 -0.75 4.13 4.79 2j4rB1 VAL 11 HB -0.05 0.09 0.00 -0.04 2.12 2.13 2j4rB1 VAL 11 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.74 2j4rB1 VAL 11 HG23 -0.06 -0.00 0.01 -0.04 0.95 0.86 2j4rB1 ALA 12 H -0.05 0.57 0.40 -0.55 8.40 8.77 2j4rB1 ALA 12 HA -0.12 0.27 1.15 -0.75 4.34 4.88 2j4rB1 ALA 12 HB3 -0.08 -0.03 0.02 -0.04 1.41 1.28 2j4rB1 SER 13 H -0.15 0.52 0.42 -0.55 8.46 8.70 2j4rB1 SER 13 HA -0.11 0.28 0.95 -0.75 4.49 4.86 2j4rB1 SER 13 HB2 -0.15 0.07 -0.09 -0.04 3.95 3.74 2j4rB1 SER 13 HB3 -0.17 0.03 0.12 -0.04 3.93 3.87 2j4rB1 ILE 14 H -0.08 0.60 0.40 -0.55 8.25 8.61 2j4rB1 ILE 14 HA -0.08 0.32 0.97 -0.75 4.18 4.65 2j4rB1 ILE 14 HB 0.03 0.06 0.12 -0.04 1.89 2.06 2j4rB1 ILE 14 HG12 0.08 0.01 -0.14 -0.04 1.49 1.40 2j4rB1 ILE 14 HG13 0.02 -0.14 -0.22 -0.04 1.21 0.83 2j4rB1 ILE 14 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.64 2j4rB1 ILE 14 HD13 0.12 -0.01 -0.24 -0.04 0.88 0.71 2j4rB1 ASP 15 H -0.01 0.40 0.28 -0.55 8.40 8.53 2j4rB1 ASP 15 HA -0.01 0.37 1.05 -0.75 4.63 5.28 2j4rB1 ASP 15 HB2 -0.04 -0.03 -0.10 -0.04 2.71 2.51 2j4rB1 ASP 15 HB3 -0.08 0.04 -0.18 -0.04 2.70 2.43 2j4rB1 ILE 16 H 0.03 0.77 0.40 -0.55 8.25 8.90 2j4rB1 ILE 16 HA 0.04 0.10 0.86 -0.75 4.18 4.43 2j4rB1 ILE 16 HB 0.08 -0.08 0.25 -0.04 1.89 2.09 2j4rB1 ILE 16 HG12 0.21 0.01 -0.07 -0.04 1.49 1.60 2j4rB1 ILE 16 HG13 0.09 0.03 -0.05 -0.04 1.21 1.24 2j4rB1 ILE 16 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.76 2j4rB1 ILE 16 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.70 2j4rB1 GLY 17 H 0.01 0.57 0.39 -0.55 8.43 8.85 2j4rB1 GLY 17 HA2 -0.01 0.08 0.75 -0.51 4.01 4.31 2j4rB1 GLY 17 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.84 2j4rB1 SER 18 H -0.02 0.11 0.18 -0.55 8.46 8.19 2j4rB1 SER 18 HA -0.04 0.25 0.55 -0.75 4.49 4.49 2j4rB1 SER 18 HB2 -0.02 0.08 0.17 -0.04 3.95 4.13 2j4rB1 SER 18 HB3 -0.02 0.03 0.16 -0.04 3.93 4.06 2j4rB1 ASN 19 H -0.01 -0.07 -0.18 -0.55 8.53 7.71 2j4rB1 ASN 19 HA -0.02 0.23 1.02 -0.75 4.76 5.24 2j4rB1 ASN 19 HB2 -0.01 -0.04 -0.01 -0.04 2.88 2.78 2j4rB1 ASN 19 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 2j4rB1 ASN 19 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2j4rB1 ASN 19 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.63 2j4rB1 SER 20 H -0.01 0.02 0.13 -0.55 8.46 8.06 2j4rB1 SER 20 HA 0.00 0.24 1.20 -0.75 4.49 5.18 2j4rB1 SER 20 HB2 0.02 0.03 -0.04 -0.04 3.95 3.91 2j4rB1 SER 20 HB3 0.00 0.00 -0.20 -0.04 3.93 3.69 2j4rB1 VAL 21 H 0.04 0.51 0.32 -0.55 8.24 8.55 2j4rB1 VAL 21 HA 0.05 0.24 1.06 -0.75 4.13 4.72 2j4rB1 VAL 21 HB 0.00 0.00 0.20 -0.04 2.12 2.28 2j4rB1 VAL 21 HG13 0.10 0.03 -0.13 -0.04 0.97 0.93 2j4rB1 VAL 21 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.78 2j4rB1 ARG 22 H 0.05 0.27 0.27 -0.55 8.46 8.49 2j4rB1 ARG 22 HA 0.06 0.33 1.28 -0.75 4.34 5.25 2j4rB1 ARG 22 HB2 -0.04 -0.11 0.11 -0.04 1.90 1.81 2j4rB1 ARG 22 HB3 -0.09 0.08 -0.00 -0.04 1.80 1.74 2j4rB1 ARG 22 HG2 -0.05 0.11 -0.10 -0.04 1.67 1.59 2j4rB1 ARG 22 HG3 0.01 -0.12 -0.04 -0.04 1.67 1.48 2j4rB1 ARG 22 HD2 -0.05 -0.00 -0.06 -0.04 3.22 3.06 2j4rB1 ARG 22 HD3 -0.03 0.03 -0.09 -0.04 3.22 3.09 2j4rB1 LEU 23 H -0.31 0.75 0.46 -0.55 8.37 8.73 2j4rB1 LEU 23 HA -0.28 0.32 1.12 -0.75 4.35 4.75 2j4rB1 LEU 23 HB2 -1.38 -0.00 -0.05 -0.04 1.64 0.16 2j4rB1 LEU 23 HB3 -1.13 -0.06 0.11 -0.04 1.64 0.52 2j4rB1 LEU 23 HG -0.39 -0.03 -0.39 -0.04 1.64 0.79 2j4rB1 LEU 23 HD13 -0.22 0.05 -0.05 -0.04 0.93 0.68 2j4rB1 LEU 23 HD23 -0.41 -0.02 -0.09 -0.04 0.89 0.34 2j4rB1 THR 24 H -0.22 0.81 0.40 -0.55 8.28 8.72 2j4rB1 THR 24 HA -0.22 0.23 1.03 -0.75 4.39 4.68 2j4rB1 THR 24 HB -0.21 0.02 0.08 -0.04 4.32 4.17 2j4rB1 THR 24 HG23 -0.23 0.01 -0.12 -0.04 1.22 0.84 2j4rB1 ILE 25 H -0.21 0.47 0.26 -0.55 8.25 8.22 2j4rB1 ILE 25 HA -0.16 0.36 1.12 -0.75 4.18 4.76 2j4rB1 ILE 25 HB -0.32 -0.11 0.12 -0.04 1.89 1.54 2j4rB1 ILE 25 HG12 -0.25 0.04 -0.18 -0.04 1.49 1.06 2j4rB1 ILE 25 HG13 -0.32 -0.16 -0.33 -0.04 1.21 0.37 2j4rB1 ILE 25 HG23 -0.15 0.03 -0.18 -0.04 0.93 0.59 2j4rB1 ILE 25 HD13 -0.67 0.01 -0.19 -0.04 0.88 -0.01 2j4rB1 ALA 26 H -0.09 0.67 0.36 -0.55 8.40 8.80 2j4rB1 ALA 26 HA -0.04 0.11 1.12 -0.75 4.34 4.77 2j4rB1 ALA 26 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.17 2j4rB1 GLN 27 H 0.01 0.64 0.36 -0.55 8.47 8.93 2j4rB1 GLN 27 HA 0.01 0.28 1.11 -0.75 4.36 5.01 2j4rB1 GLN 27 HB2 0.04 -0.02 -0.04 -0.04 2.15 2.08 2j4rB1 GLN 27 HB3 0.03 -0.02 0.15 -0.04 2.02 2.14 2j4rB1 GLN 27 HG2 0.03 -0.05 -0.20 -0.04 2.40 2.14 2j4rB1 GLN 27 HG3 0.03 0.07 -0.09 -0.04 2.39 2.36 2j4rB1 GLN 27 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 2j4rB1 GLN 27 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.57 2j4rB1 ILE 28 H 0.01 0.77 0.35 -0.55 8.25 8.83 2j4rB1 ILE 28 HA 0.02 0.30 1.10 -0.75 4.18 4.85 2j4rB1 ILE 28 HB -0.01 0.02 -0.03 -0.04 1.89 1.82 2j4rB1 ILE 28 HG12 0.00 0.06 -0.10 -0.04 1.49 1.42 2j4rB1 ILE 28 HG13 0.02 -0.12 -0.28 -0.04 1.21 0.79 2j4rB1 ILE 28 HG23 0.00 0.05 0.20 -0.04 0.93 1.14 2j4rB1 ILE 28 HD13 0.03 0.07 -0.36 -0.04 0.88 0.58 2j4rB1 LYS 29 H 0.04 0.77 0.20 -0.55 8.42 8.88 2j4rB1 LYS 29 HA 0.02 0.06 0.86 -0.75 4.32 4.51 2j4rB1 LYS 29 HB2 0.03 -0.02 -0.09 -0.04 1.87 1.75 2j4rB1 LYS 29 HB3 0.03 0.05 0.12 -0.04 1.79 1.96 2j4rB1 LYS 29 HG2 0.02 0.03 -0.18 -0.04 1.46 1.29 2j4rB1 LYS 29 HG3 0.02 -0.03 0.01 -0.04 1.46 1.41 2j4rB1 LYS 29 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 2j4rB1 LYS 29 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2j4rB1 LYS 29 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j4rB1 LYS 29 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 2j4rB1 ASP 30 H 0.02 0.17 0.06 -0.55 8.40 8.10 2j4rB1 ASP 30 HA 0.02 0.01 0.37 -0.75 4.63 4.27 2j4rB1 ASP 30 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 2j4rB1 ASP 30 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 2j4rB1 GLY 31 H 0.04 0.11 -0.06 -0.55 8.43 7.97 2j4rB1 GLY 31 HA2 0.07 0.02 0.25 -0.51 4.01 3.85 2j4rB1 GLY 31 HA3 0.06 0.03 0.28 -0.51 4.01 3.86 2j4rB1 LYS 32 H 0.07 0.35 -1.07 -0.55 8.42 7.22 2j4rB1 LYS 32 HA 0.16 0.12 0.92 -0.75 4.32 4.78 2j4rB1 LYS 32 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 2j4rB1 LYS 32 HB3 0.06 0.20 0.20 -0.04 1.79 2.21 2j4rB1 LYS 32 HG2 0.06 -0.06 -0.05 -0.04 1.46 1.36 2j4rB1 LYS 32 HG3 0.10 -0.02 -0.34 -0.04 1.46 1.16 2j4rB1 LYS 32 HD2 0.11 0.03 0.06 -0.04 1.69 1.85 2j4rB1 LYS 32 HD3 0.05 -0.01 0.01 -0.04 1.68 1.68 2j4rB1 LYS 32 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.92 2j4rB1 LYS 32 HE3 0.09 0.04 -0.05 -0.04 2.99 3.02 2j4rB1 LEU 33 H 0.32 0.23 0.11 -0.55 8.37 8.49 2j4rB1 LEU 33 HA 0.04 0.26 0.95 -0.75 4.35 4.85 2j4rB1 LEU 33 HB2 -0.13 0.05 -0.11 -0.04 1.64 1.41 2j4rB1 LEU 33 HB3 -0.19 -0.02 0.07 -0.04 1.64 1.47 2j4rB1 LEU 33 HG -0.01 -0.10 -0.33 -0.04 1.64 1.16 2j4rB1 LEU 33 HD13 -0.05 0.04 -0.24 -0.04 0.93 0.64 2j4rB1 LEU 33 HD23 -0.27 0.01 -0.21 -0.04 0.89 0.38 2j4rB1 SER 34 H 0.05 0.64 0.30 -0.55 8.46 8.90 2j4rB1 SER 34 HA 0.13 0.15 0.99 -0.75 4.49 5.00 2j4rB1 SER 34 HB2 0.06 0.04 -0.08 -0.04 3.95 3.93 2j4rB1 SER 34 HB3 0.08 0.04 -0.04 -0.04 3.93 3.97 2j4rB1 ILE 35 H 0.10 0.15 0.13 -0.55 8.25 8.08 2j4rB1 ILE 35 HA -0.03 0.09 0.69 -0.75 4.18 4.18 2j4rB1 ILE 35 HB 0.02 -0.00 0.12 -0.04 1.89 1.99 2j4rB1 ILE 35 HG12 0.11 0.01 0.04 -0.04 1.49 1.61 2j4rB1 ILE 35 HG13 -0.08 -0.04 -0.02 -0.04 1.21 1.02 2j4rB1 ILE 35 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.68 2j4rB1 ILE 35 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 2j4rB1 ILE 36 H -0.03 0.50 0.46 -0.55 8.25 8.63 2j4rB1 ILE 36 HA 0.03 0.20 0.98 -0.75 4.18 4.64 2j4rB1 ILE 36 HB 0.13 -0.02 0.05 -0.04 1.89 2.02 2j4rB1 ILE 36 HG12 0.00 0.05 -0.03 -0.04 1.49 1.47 2j4rB1 ILE 36 HG13 -0.00 -0.01 -0.16 -0.04 1.21 1.00 2j4rB1 ILE 36 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 2j4rB1 ILE 36 HD13 0.20 -0.00 -0.14 -0.04 0.88 0.90 2j4rB1 LEU 37 H -0.11 0.34 0.28 -0.55 8.37 8.33 2j4rB1 LEU 37 HA -0.07 0.17 0.71 -0.75 4.35 4.40 2j4rB1 LEU 37 HB2 -0.34 0.11 -0.13 -0.04 1.64 1.24 2j4rB1 LEU 37 HB3 -0.43 -0.07 0.00 -0.04 1.64 1.11 2j4rB1 LEU 37 HG -0.24 -0.04 -0.23 -0.04 1.64 1.09 2j4rB1 LEU 37 HD13 -0.04 0.01 0.06 -0.04 0.93 0.92 2j4rB1 LEU 37 HD23 -0.48 0.00 -0.13 -0.04 0.89 0.24 2j4rB1 GLU 38 H -0.10 0.26 0.12 -0.55 8.60 8.33 2j4rB1 GLU 38 HA -0.17 0.25 0.90 -0.75 4.29 4.51 2j4rB1 GLU 38 HB2 -0.09 0.04 -0.38 -0.04 2.09 1.62 2j4rB1 GLU 38 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.91 2j4rB1 GLU 38 HG2 -0.07 -0.05 -0.16 -0.04 2.34 2.02 2j4rB1 GLU 38 HG3 -0.13 0.04 0.08 -0.04 2.34 2.29 2j4rB1 ARG 39 H -0.21 0.58 0.38 -0.55 8.46 8.66 2j4rB1 ARG 39 HA -0.05 0.14 0.78 -0.75 4.34 4.46 2j4rB1 ARG 39 HB2 -0.25 -0.03 -0.01 -0.04 1.90 1.57 2j4rB1 ARG 39 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2j4rB1 ARG 39 HG2 -0.04 0.24 0.08 -0.04 1.67 1.91 2j4rB1 ARG 39 HG3 -0.12 -0.14 -0.55 -0.04 1.67 0.82 2j4rB1 ARG 39 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.08 2j4rB1 ARG 39 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 2j4rB1 GLY 40 H 0.03 0.33 0.25 -0.55 8.43 8.49 2j4rB1 GLY 40 HA2 0.13 0.30 0.89 -0.51 4.01 4.81 2j4rB1 GLY 40 HA3 0.03 -0.05 0.27 -0.51 4.01 3.75 2j4rB1 ARG 41 H 0.09 0.33 0.27 -0.55 8.46 8.59 2j4rB1 ARG 41 HA 0.03 0.17 0.82 -0.75 4.34 4.60 2j4rB1 ARG 41 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 2j4rB1 ARG 41 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.79 2j4rB1 ARG 41 HG2 0.11 -0.07 -0.47 -0.04 1.67 1.21 2j4rB1 ARG 41 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 2j4rB1 ARG 41 HD2 0.02 -0.05 0.22 -0.04 3.22 3.38 2j4rB1 ARG 41 HD3 0.05 0.06 0.06 -0.04 3.22 3.34 2j4rB1 ILE 42 H 0.01 0.23 0.13 -0.55 8.25 8.07 2j4rB1 ILE 42 HA -0.00 0.10 0.90 -0.75 4.18 4.42 2j4rB1 ILE 42 HB -0.00 0.05 0.19 -0.04 1.89 2.09 2j4rB1 ILE 42 HG12 -0.00 -0.05 -0.11 -0.04 1.49 1.29 2j4rB1 ILE 42 HG13 0.00 -0.07 -0.07 -0.04 1.21 1.03 2j4rB1 ILE 42 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.82 2j4rB1 ILE 42 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 2j4rB1 THR 43 H -0.01 0.22 0.29 -0.55 8.28 8.23 2j4rB1 THR 43 HA -0.02 0.20 0.79 -0.75 4.39 4.61 2j4rB1 THR 43 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 2j4rB1 THR 43 HG23 -0.03 0.03 -0.24 -0.04 1.22 0.94 2j4rB1 SER 44 H -0.02 0.36 0.14 -0.55 8.46 8.40 2j4rB1 SER 44 HA -0.02 0.17 0.44 -0.75 4.49 4.32 2j4rB1 SER 44 HB2 -0.02 0.10 -0.11 -0.04 3.95 3.88 2j4rB1 SER 44 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.93 2j4rB1 LEU 45 H -0.05 0.16 -0.14 -0.55 8.37 7.80 2j4rB1 LEU 45 HA -0.06 -0.01 0.68 -0.75 4.35 4.20 2j4rB1 LEU 45 HB2 -0.12 -0.00 0.08 -0.04 1.64 1.56 2j4rB1 LEU 45 HB3 -0.15 -0.11 0.01 -0.04 1.64 1.34 2j4rB1 LEU 45 HG -0.09 0.07 -0.20 -0.04 1.64 1.38 2j4rB1 LEU 45 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 2j4rB1 LEU 45 HD23 -0.31 -0.02 -0.12 -0.04 0.89 0.41 2j4rB1 GLY 46 H -0.04 0.07 0.20 -0.55 8.43 8.12 2j4rB1 GLY 46 HA2 -0.04 0.20 0.95 -0.51 4.01 4.61 2j4rB1 GLY 46 HA3 -0.03 0.07 0.21 -0.51 4.01 3.76 2j4rB1 THR 47 H -0.03 0.10 0.14 -0.55 8.28 7.94 2j4rB1 THR 47 HA -0.02 0.05 0.34 -0.75 4.39 4.01 2j4rB1 THR 47 HB -0.02 0.00 0.18 -0.04 4.32 4.44 2j4rB1 THR 47 HG23 -0.02 0.02 0.09 -0.04 1.22 1.27 2j4rB1 LYS 48 H -0.02 0.72 -0.28 -0.55 8.42 8.28 2j4rB1 LYS 48 HA -0.02 0.25 0.29 -0.75 4.32 4.08 2j4rB1 LYS 48 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.78 2j4rB1 LYS 48 HB3 -0.02 0.11 -0.17 -0.04 1.79 1.66 2j4rB1 LYS 48 HG2 -0.05 0.13 -0.13 -0.04 1.46 1.38 2j4rB1 LYS 48 HG3 -0.04 -0.08 -0.17 -0.04 1.46 1.13 2j4rB1 LYS 48 HD2 -0.04 0.04 -0.64 -0.04 1.69 1.00 2j4rB1 LYS 48 HD3 -0.04 0.06 -0.49 -0.04 1.68 1.17 2j4rB1 LYS 48 HE2 -0.08 -0.20 -0.41 -0.04 2.99 2.26 2j4rB1 LYS 48 HE3 -0.08 0.19 -0.34 -0.04 2.99 2.71 2j4rB1 VAL 49 H -0.01 0.11 0.08 -0.55 8.24 7.86 2j4rB1 VAL 49 HA -0.01 0.06 0.36 -0.75 4.13 3.78 2j4rB1 VAL 49 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 2j4rB1 VAL 49 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2j4rB1 VAL 49 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.90 2j4rB1 LYS 50 H -0.01 -0.13 -0.65 -0.55 8.42 7.07 2j4rB1 LYS 50 HA -0.01 0.04 0.21 -0.75 4.32 3.81 2j4rB1 LYS 50 HB2 -0.01 0.29 -0.02 -0.04 1.87 2.09 2j4rB1 LYS 50 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 2j4rB1 LYS 50 HG2 -0.01 -0.12 -0.07 -0.04 1.46 1.22 2j4rB1 LYS 50 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2j4rB1 LYS 50 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 2j4rB1 LYS 50 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.60 2j4rB1 LYS 50 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2j4rB1 LYS 50 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2j4rB1 GLU 51 H -0.01 0.04 0.05 -0.55 8.60 8.13 2j4rB1 GLU 51 HA -0.01 0.02 0.42 -0.75 4.29 3.97 2j4rB1 GLU 51 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 2j4rB1 GLU 51 HB3 -0.01 -0.01 0.21 -0.04 1.99 2.14 2j4rB1 GLU 51 HG2 -0.01 0.00 0.05 -0.04 2.34 2.35 2j4rB1 GLU 51 HG3 -0.01 -0.12 -0.05 -0.04 2.34 2.12 2j4rB1 THR 52 H -0.01 0.14 0.30 -0.55 8.28 8.16 2j4rB1 THR 52 HA -0.01 0.25 0.34 -0.75 4.39 4.21 2j4rB1 THR 52 HB -0.00 0.01 0.03 -0.04 4.32 4.31 2j4rB1 THR 52 HG23 -0.00 -0.00 0.13 -0.04 1.22 1.30 2j4rB1 GLY 53 H -0.01 -0.11 -0.52 -0.55 8.43 7.25 2j4rB1 GLY 53 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.73 2j4rB1 GLY 53 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 2j4rB1 ARG 54 H -0.02 0.29 0.08 -0.55 8.46 8.26 2j4rB1 ARG 54 HA -0.03 0.10 0.33 -0.75 4.34 3.99 2j4rB1 ARG 54 HB2 -0.03 -0.28 0.28 -0.04 1.90 1.82 2j4rB1 ARG 54 HB3 -0.02 0.12 0.74 -0.04 1.80 2.60 2j4rB1 ARG 54 HG2 -0.01 0.00 -0.53 -0.04 1.67 1.09 2j4rB1 ARG 54 HG3 -0.01 0.00 -0.09 -0.04 1.67 1.53 2j4rB1 ARG 54 HD2 0.00 -0.28 -0.02 -0.04 3.22 2.88 2j4rB1 ARG 54 HD3 -0.00 0.35 -0.12 -0.04 3.22 3.40 2j4rB1 LEU 55 H -0.07 0.04 0.05 -0.55 8.37 7.85 2j4rB1 LEU 55 HA -0.11 -0.02 0.31 -0.75 4.35 3.77 2j4rB1 LEU 55 HB2 -0.08 -0.00 0.00 -0.04 1.64 1.52 2j4rB1 LEU 55 HB3 -0.16 0.06 -0.09 -0.04 1.64 1.41 2j4rB1 LEU 55 HG -0.77 0.07 -0.05 -0.04 1.64 0.85 2j4rB1 LEU 55 HD13 -0.31 -0.01 -0.05 -0.04 0.93 0.53 2j4rB1 LEU 55 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.64 2j4rB1 GLN 56 H -0.06 0.00 0.21 -0.55 8.47 8.08 2j4rB1 GLN 56 HA -0.02 0.18 0.64 -0.75 4.36 4.41 2j4rB1 GLN 56 HB2 -0.03 -0.12 0.20 -0.04 2.15 2.17 2j4rB1 GLN 56 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 2j4rB1 GLN 56 HG2 -0.02 0.03 0.13 -0.04 2.40 2.50 2j4rB1 GLN 56 HG3 -0.02 0.18 0.07 -0.04 2.39 2.57 2j4rB1 GLN 56 HE21 -0.07 -0.04 0.12 -0.04 6.97 6.94 2j4rB1 GLN 56 HE22 -0.05 0.00 0.33 -0.04 7.69 7.92 2j4rB1 GLU 57 H -0.00 0.24 0.17 -0.55 8.60 8.47 2j4rB1 GLU 57 HA 0.02 0.11 0.33 -0.75 4.29 4.00 2j4rB1 GLU 57 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2j4rB1 GLU 57 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 2j4rB1 GLU 57 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2j4rB1 GLU 57 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 2j4rB1 ASP 58 H -0.00 0.10 -0.11 -0.55 8.40 7.84 2j4rB1 ASP 58 HA 0.00 0.12 0.43 -0.75 4.63 4.42 2j4rB1 ASP 58 HB2 -0.00 0.08 0.03 -0.04 2.71 2.78 2j4rB1 ASP 58 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 2j4rB1 ARG 59 H -0.01 -0.00 -0.29 -0.55 8.46 7.61 2j4rB1 ARG 59 HA -0.02 0.21 0.47 -0.75 4.34 4.25 2j4rB1 ARG 59 HB2 -0.04 -0.07 0.15 -0.04 1.90 1.89 2j4rB1 ARG 59 HB3 -0.04 0.05 -0.12 -0.04 1.80 1.65 2j4rB1 ARG 59 HG2 -0.02 -0.16 0.10 -0.04 1.67 1.55 2j4rB1 ARG 59 HG3 -0.03 -0.11 0.20 -0.04 1.67 1.69 2j4rB1 ARG 59 HD2 -0.02 -0.01 0.12 -0.04 3.22 3.27 2j4rB1 ARG 59 HD3 -0.02 0.45 0.11 -0.04 3.22 3.72 2j4rB1 ILE 60 H -0.00 0.75 -0.09 -0.55 8.25 8.36 2j4rB1 ILE 60 HA 0.06 -0.01 0.31 -0.75 4.18 3.78 2j4rB1 ILE 60 HB 0.06 0.10 0.13 -0.04 1.89 2.14 2j4rB1 ILE 60 HG12 -0.05 -0.08 -0.11 -0.04 1.49 1.22 2j4rB1 ILE 60 HG13 -0.02 0.22 -0.34 -0.04 1.21 1.02 2j4rB1 ILE 60 HG23 0.26 0.00 -0.22 -0.04 0.93 0.93 2j4rB1 ILE 60 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.69 2j4rB1 GLU 61 H 0.03 0.69 -0.05 -0.55 8.60 8.73 2j4rB1 GLU 61 HA 0.03 0.03 0.36 -0.75 4.29 3.96 2j4rB1 GLU 61 HB2 0.02 0.12 0.15 -0.04 2.09 2.33 2j4rB1 GLU 61 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 2j4rB1 GLU 61 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2j4rB1 GLU 61 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 2j4rB1 GLU 62 H 0.00 0.51 -0.14 -0.55 8.60 8.42 2j4rB1 GLU 62 HA -0.01 -0.00 0.37 -0.75 4.29 3.89 2j4rB1 GLU 62 HB2 -0.01 0.18 0.21 -0.04 2.09 2.43 2j4rB1 GLU 62 HB3 -0.01 0.07 0.08 -0.04 1.99 2.08 2j4rB1 GLU 62 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 2j4rB1 GLU 62 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 2j4rB1 THR 63 H 0.02 0.39 -0.59 -0.55 8.28 7.56 2j4rB1 THR 63 HA -0.03 -0.04 0.42 -0.75 4.39 3.99 2j4rB1 THR 63 HB 0.14 0.25 0.17 -0.04 4.32 4.85 2j4rB1 THR 63 HG23 0.13 -0.04 -0.14 -0.04 1.22 1.12 2j4rB1 ILE 64 H 0.04 0.51 0.04 -0.55 8.25 8.30 2j4rB1 ILE 64 HA -0.03 0.01 0.38 -0.75 4.18 3.78 2j4rB1 ILE 64 HB -0.05 0.06 -0.01 -0.04 1.89 1.85 2j4rB1 ILE 64 HG12 -0.01 -0.05 0.00 -0.04 1.49 1.39 2j4rB1 ILE 64 HG13 -0.01 0.10 0.13 -0.04 1.21 1.40 2j4rB1 ILE 64 HG23 0.01 0.06 -0.03 -0.04 0.93 0.93 2j4rB1 ILE 64 HD13 -0.03 -0.01 -0.38 -0.04 0.88 0.42 2j4rB1 GLN 65 H -0.03 0.52 -0.20 -0.55 8.47 8.22 2j4rB1 GLN 65 HA -0.04 0.05 0.41 -0.75 4.36 4.02 2j4rB1 GLN 65 HB2 -0.04 0.16 0.14 -0.04 2.15 2.37 2j4rB1 GLN 65 HB3 -0.04 -0.04 -0.01 -0.04 2.02 1.89 2j4rB1 GLN 65 HG2 -0.02 0.15 0.03 -0.04 2.40 2.52 2j4rB1 GLN 65 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 2j4rB1 GLN 65 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2j4rB1 GLN 65 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 2j4rB1 VAL 66 H -0.10 0.51 -0.11 -0.55 8.24 7.99 2j4rB1 VAL 66 HA -0.22 -0.01 0.37 -0.75 4.13 3.52 2j4rB1 VAL 66 HB -0.23 0.14 0.12 -0.04 2.12 2.12 2j4rB1 VAL 66 HG13 -0.62 -0.03 -0.09 -0.04 0.97 0.19 2j4rB1 VAL 66 HG23 -0.10 0.12 0.06 -0.04 0.95 0.99 2j4rB1 LEU 67 H -0.16 0.58 -0.31 -0.55 8.37 7.93 2j4rB1 LEU 67 HA -0.21 -0.07 0.31 -0.75 4.35 3.62 2j4rB1 LEU 67 HB2 -0.07 0.10 0.21 -0.04 1.64 1.84 2j4rB1 LEU 67 HB3 -0.06 0.01 -0.07 -0.04 1.64 1.48 2j4rB1 LEU 67 HG -0.01 -0.04 -0.09 -0.04 1.64 1.47 2j4rB1 LEU 67 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2j4rB1 LEU 67 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2j4rB1 LYS 68 H -0.08 0.60 -0.15 -0.55 8.42 8.23 2j4rB1 LYS 68 HA -0.02 0.02 0.41 -0.75 4.32 3.97 2j4rB1 LYS 68 HB2 -0.04 0.20 0.26 -0.04 1.87 2.25 2j4rB1 LYS 68 HB3 -0.02 -0.08 0.02 -0.04 1.79 1.67 2j4rB1 LYS 68 HG2 -0.04 0.26 0.02 -0.04 1.46 1.65 2j4rB1 LYS 68 HG3 -0.03 -0.11 0.04 -0.04 1.46 1.32 2j4rB1 LYS 68 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.63 2j4rB1 LYS 68 HD3 -0.03 -0.00 0.13 -0.04 1.68 1.74 2j4rB1 LYS 68 HE2 -0.02 0.20 0.13 -0.04 2.99 3.26 2j4rB1 LYS 68 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2j4rB1 GLU 69 H -0.07 0.54 -0.09 -0.55 8.60 8.43 2j4rB1 GLU 69 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 2j4rB1 GLU 69 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2j4rB1 GLU 69 HB3 -0.04 0.13 0.14 -0.04 1.99 2.18 2j4rB1 GLU 69 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.31 2j4rB1 GLU 69 HG3 0.12 -0.03 -0.17 -0.04 2.34 2.22 2j4rB1 TYR 70 H -0.02 0.58 -0.10 -0.55 8.29 8.19 2j4rB1 TYR 70 HA -0.04 -0.04 0.31 -0.75 4.56 4.03 2j4rB1 TYR 70 HB2 -0.03 0.14 0.06 -0.04 3.06 3.19 2j4rB1 TYR 70 HB3 -0.05 -0.05 -0.08 -0.04 2.98 2.76 2j4rB1 TYR 70 HD2 -0.03 -0.04 -0.16 -0.04 7.15 6.87 2j4rB1 TYR 70 HE2 -0.03 -0.05 -0.36 -0.04 6.85 6.36 2j4rB1 LYS 71 H 0.08 0.62 -0.28 -0.55 8.42 8.28 2j4rB1 LYS 71 HA 0.04 -0.04 0.33 -0.75 4.32 3.90 2j4rB1 LYS 71 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2j4rB1 LYS 71 HB3 0.02 0.26 0.23 -0.04 1.79 2.26 2j4rB1 LYS 71 HG2 0.00 0.10 0.04 -0.04 1.46 1.57 2j4rB1 LYS 71 HG3 0.02 -0.09 -0.17 -0.04 1.46 1.18 2j4rB1 LYS 71 HD2 0.01 -0.11 0.02 -0.04 1.69 1.57 2j4rB1 LYS 71 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 2j4rB1 LYS 71 HE2 -0.00 0.11 0.07 -0.04 2.99 3.13 2j4rB1 LYS 71 HE3 0.01 -0.09 -0.00 -0.04 2.99 2.87 2j4rB1 LYS 72 H 0.04 0.55 -0.05 -0.55 8.42 8.41 2j4rB1 LYS 72 HA 0.04 -0.02 0.39 -0.75 4.32 3.97 2j4rB1 LYS 72 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 2j4rB1 LYS 72 HB3 0.05 0.16 0.18 -0.04 1.79 2.14 2j4rB1 LYS 72 HG2 0.05 -0.04 -0.13 -0.04 1.46 1.30 2j4rB1 LYS 72 HG3 0.03 -0.03 0.02 -0.04 1.46 1.45 2j4rB1 LYS 72 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 2j4rB1 LYS 72 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2j4rB1 LYS 72 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j4rB1 LYS 72 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2j4rB1 LEU 73 H 0.07 0.60 -0.13 -0.55 8.37 8.37 2j4rB1 LEU 73 HA 0.15 -0.01 0.35 -0.75 4.35 4.08 2j4rB1 LEU 73 HB2 -0.01 0.16 0.12 -0.04 1.64 1.87 2j4rB1 LEU 73 HB3 -0.12 -0.05 -0.10 -0.04 1.64 1.33 2j4rB1 LEU 73 HG -0.02 -0.07 -0.08 -0.04 1.64 1.43 2j4rB1 LEU 73 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.94 2j4rB1 LEU 73 HD23 0.11 -0.04 -0.19 -0.04 0.89 0.74 2j4rB1 ILE 74 H 0.02 0.70 -0.13 -0.55 8.25 8.28 2j4rB1 ILE 74 HA -0.03 -0.04 0.28 -0.75 4.18 3.63 2j4rB1 ILE 74 HB 0.02 0.23 0.19 -0.04 1.89 2.28 2j4rB1 ILE 74 HG12 -0.08 -0.09 -0.06 -0.04 1.49 1.22 2j4rB1 ILE 74 HG13 -0.05 0.17 -0.03 -0.04 1.21 1.26 2j4rB1 ILE 74 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.69 2j4rB1 ILE 74 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.62 2j4rB1 ASP 75 H 0.05 0.57 -0.11 -0.55 8.40 8.37 2j4rB1 ASP 75 HA 0.05 0.01 0.52 -0.75 4.63 4.45 2j4rB1 ASP 75 HB2 0.04 0.09 0.17 -0.04 2.71 2.96 2j4rB1 ASP 75 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 2j4rB1 GLU 76 H 0.10 0.70 0.04 -0.55 8.60 8.89 2j4rB1 GLU 76 HA 0.03 -0.04 0.35 -0.75 4.29 3.86 2j4rB1 GLU 76 HB2 0.09 0.03 0.12 -0.04 2.09 2.29 2j4rB1 GLU 76 HB3 0.25 0.12 0.10 -0.04 1.99 2.42 2j4rB1 GLU 76 HG2 -0.08 0.02 -0.02 -0.04 2.34 2.22 2j4rB1 GLU 76 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 2j4rB1 PHE 77 H 0.30 0.27 -0.91 -0.55 8.34 7.45 2j4rB1 PHE 77 HA -0.01 0.07 0.66 -0.75 4.62 4.58 2j4rB1 PHE 77 HB2 -0.02 0.15 0.00 -0.04 3.15 3.24 2j4rB1 PHE 77 HB3 -0.02 -0.09 -0.09 -0.04 3.06 2.82 2j4rB1 PHE 77 HD2 -0.02 0.11 -0.09 -0.04 7.28 7.25 2j4rB1 PHE 77 HE2 -0.02 -0.04 -0.10 -0.04 7.38 7.19 2j4rB1 PHE 77 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 2j4rB1 LYS 78 H 0.10 0.54 -0.01 -0.55 8.42 8.49 2j4rB1 LYS 78 HA 0.04 -0.04 0.38 -0.75 4.32 3.94 2j4rB1 LYS 78 HB2 0.02 0.16 0.17 -0.04 1.87 2.18 2j4rB1 LYS 78 HB3 0.02 -0.10 0.14 -0.04 1.79 1.80 2j4rB1 LYS 78 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 2j4rB1 LYS 78 HG3 -0.00 0.09 -0.41 -0.04 1.46 1.10 2j4rB1 LYS 78 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 2j4rB1 LYS 78 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.56 2j4rB1 LYS 78 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2j4rB1 LYS 78 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2j4rB1 VAL 79 H 0.05 0.25 -0.02 -0.55 8.24 7.98 2j4rB1 VAL 79 HA 0.04 0.11 0.74 -0.75 4.13 4.26 2j4rB1 VAL 79 HB -0.00 0.04 -0.21 -0.04 2.12 1.90 2j4rB1 VAL 79 HG13 0.03 0.08 -0.14 -0.04 0.97 0.90 2j4rB1 VAL 79 HG23 -0.01 -0.03 -0.22 -0.04 0.95 0.64 2j4rB1 GLU 80 H 0.01 0.16 0.30 -0.55 8.60 8.52 2j4rB1 GLU 80 HA 0.01 0.03 0.42 -0.75 4.29 3.99 2j4rB1 GLU 80 HB2 0.00 -0.00 0.26 -0.04 2.09 2.31 2j4rB1 GLU 80 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 2j4rB1 GLU 80 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 2j4rB1 GLU 80 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 2j4rB1 ARG 81 H -0.01 0.26 0.14 -0.55 8.46 8.31 2j4rB1 ARG 81 HA -0.01 0.18 1.02 -0.75 4.34 4.78 2j4rB1 ARG 81 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 2j4rB1 ARG 81 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 2j4rB1 ARG 81 HG2 -0.00 0.04 -0.09 -0.04 1.67 1.57 2j4rB1 ARG 81 HG3 -0.00 -0.13 -0.28 -0.04 1.67 1.21 2j4rB1 ARG 81 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2j4rB1 ARG 81 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 2j4rB1 VAL 82 H -0.01 0.25 0.19 -0.55 8.24 8.12 2j4rB1 VAL 82 HA -0.04 0.25 1.03 -0.75 4.13 4.62 2j4rB1 VAL 82 HB -0.02 0.01 -0.11 -0.04 2.12 1.96 2j4rB1 VAL 82 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2j4rB1 VAL 82 HG23 -0.03 -0.03 -0.34 -0.04 0.95 0.51 2j4rB1 LYS 83 H -0.05 0.59 0.24 -0.55 8.42 8.65 2j4rB1 LYS 83 HA -0.02 0.14 0.97 -0.75 4.32 4.66 2j4rB1 LYS 83 HB2 -0.02 0.08 -0.07 -0.04 1.87 1.82 2j4rB1 LYS 83 HB3 -0.07 0.04 0.13 -0.04 1.79 1.84 2j4rB1 LYS 83 HG2 -0.05 0.02 -0.07 -0.04 1.46 1.32 2j4rB1 LYS 83 HG3 -0.07 -0.09 -0.30 -0.04 1.46 0.96 2j4rB1 LYS 83 HD2 0.01 -0.03 0.11 -0.04 1.69 1.73 2j4rB1 LYS 83 HD3 0.03 0.07 0.01 -0.04 1.68 1.74 2j4rB1 LYS 83 HE2 0.13 0.01 -0.05 -0.04 2.99 3.04 2j4rB1 LYS 83 HE3 0.04 -0.05 -0.08 -0.04 2.99 2.86 2j4rB1 ALA 84 H -0.02 0.26 0.22 -0.55 8.40 8.32 2j4rB1 ALA 84 HA -0.03 0.31 1.17 -0.75 4.34 5.03 2j4rB1 ALA 84 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.40 2j4rB1 VAL 85 H -0.03 0.65 0.45 -0.55 8.24 8.76 2j4rB1 VAL 85 HA 0.01 0.31 1.09 -0.75 4.13 4.79 2j4rB1 VAL 85 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 2j4rB1 VAL 85 HG13 -0.07 0.02 -0.23 -0.04 0.97 0.65 2j4rB1 VAL 85 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.69 2j4rB1 ALA 86 H 0.03 0.50 0.29 -0.55 8.40 8.67 2j4rB1 ALA 86 HA 0.03 0.21 0.88 -0.75 4.34 4.71 2j4rB1 ALA 86 HB3 0.07 0.00 -0.05 -0.04 1.41 1.39 2j4rB1 THR 87 H 0.01 0.46 0.22 -0.55 8.28 8.41 2j4rB1 THR 87 HA 0.02 0.29 1.27 -0.75 4.39 5.22 2j4rB1 THR 87 HB 0.01 0.03 -0.07 -0.04 4.32 4.26 2j4rB1 THR 87 HG23 0.02 0.02 -0.19 -0.04 1.22 1.02 2j4rB1 GLU 88 H 0.02 0.32 0.19 -0.55 8.60 8.58 2j4rB1 GLU 88 HA 0.01 -0.06 0.36 -0.75 4.29 3.85 2j4rB1 GLU 88 HB2 0.01 0.02 0.25 -0.04 2.09 2.32 2j4rB1 GLU 88 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 2j4rB1 GLU 88 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 2j4rB1 GLU 88 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2j4rB1 ALA 89 H -0.01 -0.42 0.08 -0.55 8.40 7.50 2j4rB1 ALA 89 HA -0.02 0.10 0.48 -0.75 4.34 4.15 2j4rB1 ALA 89 HB3 -0.03 0.09 0.05 -0.04 1.41 1.47 2j4rB1 ILE 90 H -0.03 0.12 0.02 -0.55 8.25 7.82 2j4rB1 ILE 90 HA -0.10 0.20 0.72 -0.75 4.18 4.24 2j4rB1 ILE 90 HB -0.02 -0.02 -0.00 -0.04 1.89 1.80 2j4rB1 ILE 90 HG12 -0.34 -0.01 0.00 -0.04 1.49 1.11 2j4rB1 ILE 90 HG13 -0.18 0.04 -0.14 -0.04 1.21 0.88 2j4rB1 ILE 90 HG23 0.06 0.02 -0.21 -0.04 0.93 0.75 2j4rB1 ILE 90 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 2j4rB1 ARG 91 H -0.00 -0.16 0.00 -0.55 8.46 7.75 2j4rB1 ARG 91 HA 0.02 0.20 0.41 -0.75 4.34 4.21 2j4rB1 ARG 91 HB2 0.02 0.14 0.05 -0.04 1.90 2.06 2j4rB1 ARG 91 HB3 0.02 0.03 0.06 -0.04 1.80 1.87 2j4rB1 ARG 91 HG2 0.01 -0.24 0.09 -0.04 1.67 1.49 2j4rB1 ARG 91 HG3 0.01 0.07 -0.17 -0.04 1.67 1.54 2j4rB1 ARG 91 HD2 0.02 -0.07 0.09 -0.04 3.22 3.21 2j4rB1 ARG 91 HD3 0.02 0.10 -0.05 -0.04 3.22 3.24 2j4rB1 ARG 92 H -0.01 -0.18 -0.68 -0.55 8.46 7.04 2j4rB1 ARG 92 HA -0.00 0.22 0.57 -0.75 4.34 4.38 2j4rB1 ARG 92 HB2 -0.01 0.00 -0.17 -0.04 1.90 1.67 2j4rB1 ARG 92 HB3 -0.01 0.10 -0.03 -0.04 1.80 1.83 2j4rB1 ARG 92 HG2 0.00 0.11 -0.11 -0.04 1.67 1.63 2j4rB1 ARG 92 HG3 0.00 -0.23 -0.25 -0.04 1.67 1.14 2j4rB1 ARG 92 HD2 0.00 -0.00 -0.15 -0.04 3.22 3.03 2j4rB1 ARG 92 HD3 -0.01 -0.02 -0.43 -0.04 3.22 2.73 2j4rB1 ALA 93 H -0.02 0.07 -0.61 -0.55 8.40 7.30 2j4rB1 ALA 93 HA -0.02 0.18 0.57 -0.75 4.34 4.31 2j4rB1 ALA 93 HB3 -0.06 0.02 0.16 -0.04 1.41 1.49 2j4rB1 LYS 94 H -0.01 0.45 0.34 -0.55 8.42 8.65 2j4rB1 LYS 94 HA 0.00 0.10 0.40 -0.75 4.32 4.07 2j4rB1 LYS 94 HB2 -0.00 0.07 0.15 -0.04 1.87 2.05 2j4rB1 LYS 94 HB3 -0.00 0.21 0.23 -0.04 1.79 2.19 2j4rB1 LYS 94 HG2 0.01 -0.07 -0.29 -0.04 1.46 1.06 2j4rB1 LYS 94 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2j4rB1 LYS 94 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2j4rB1 LYS 94 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2j4rB1 LYS 94 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2j4rB1 LYS 94 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 2j4rB1 ASN 95 H 0.00 0.04 -0.19 -0.55 8.53 7.84 2j4rB1 ASN 95 HA 0.03 0.26 0.87 -0.75 4.76 5.17 2j4rB1 ASN 95 HB2 0.04 -0.01 0.12 -0.04 2.88 2.99 2j4rB1 ASN 95 HB3 0.02 0.08 -0.03 -0.04 2.79 2.82 2j4rB1 ASN 95 HD21 0.05 0.01 -0.15 -0.04 7.03 6.89 2j4rB1 ASN 95 HD22 0.11 -0.11 -0.39 -0.04 7.74 7.31 2j4rB1 ALA 96 H 0.03 0.57 -0.45 -0.55 8.40 8.00 2j4rB1 ALA 96 HA 0.09 -0.03 0.33 -0.75 4.34 3.97 2j4rB1 ALA 96 HB3 0.05 0.08 0.08 -0.04 1.41 1.57 2j4rB1 GLU 97 H 0.05 0.20 -0.21 -0.55 8.60 8.10 2j4rB1 GLU 97 HA 0.05 0.03 0.35 -0.75 4.29 3.97 2j4rB1 GLU 97 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2j4rB1 GLU 97 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 2j4rB1 GLU 97 HG2 0.02 0.03 -0.23 -0.04 2.34 2.12 2j4rB1 GLU 97 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 2j4rB1 GLU 98 H 0.05 0.10 -0.18 -0.55 8.60 8.03 2j4rB1 GLU 98 HA 0.02 0.05 0.35 -0.75 4.29 3.96 2j4rB1 GLU 98 HB2 0.03 -0.03 0.11 -0.04 2.09 2.17 2j4rB1 GLU 98 HB3 0.07 0.06 0.10 -0.04 1.99 2.18 2j4rB1 GLU 98 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 2j4rB1 GLU 98 HG3 0.04 0.02 -0.14 -0.04 2.34 2.22 2j4rB1 PHE 99 H 0.19 0.55 -0.28 -0.55 8.34 8.25 2j4rB1 PHE 99 HA -0.01 0.01 0.37 -0.75 4.62 4.24 2j4rB1 PHE 99 HB2 -0.01 -0.11 0.01 -0.04 3.15 3.00 2j4rB1 PHE 99 HB3 -0.00 0.26 0.20 -0.04 3.06 3.48 2j4rB1 PHE 99 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 2j4rB1 PHE 99 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.24 2j4rB1 PHE 99 HZ -0.02 0.01 -0.11 -0.04 7.32 7.15 2j4rB1 LEU 100 H 0.09 0.57 0.08 -0.55 8.37 8.56 2j4rB1 LEU 100 HA -0.31 -0.01 0.48 -0.75 4.35 3.75 2j4rB1 LEU 100 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2j4rB1 LEU 100 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 2j4rB1 LEU 100 HG 0.05 0.07 0.00 -0.04 1.64 1.73 2j4rB1 LEU 100 HD13 0.21 -0.04 -0.09 -0.04 0.93 0.97 2j4rB1 LEU 100 HD23 0.12 0.18 -0.22 -0.04 0.89 0.92 2j4rB1 GLU 101 H -0.04 0.66 -0.03 -0.55 8.60 8.64 2j4rB1 GLU 101 HA -0.05 -0.04 0.41 -0.75 4.29 3.86 2j4rB1 GLU 101 HB2 -0.02 -0.09 0.07 -0.04 2.09 2.01 2j4rB1 GLU 101 HB3 -0.02 0.11 0.11 -0.04 1.99 2.15 2j4rB1 GLU 101 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.15 2j4rB1 GLU 101 HG3 -0.03 0.11 -0.38 -0.04 2.34 2.00 2j4rB1 ARG 102 H -0.13 0.20 -0.50 -0.55 8.46 7.48 2j4rB1 ARG 102 HA -0.07 0.16 0.54 -0.75 4.34 4.21 2j4rB1 ARG 102 HB2 -0.05 -0.00 0.08 -0.04 1.90 1.89 2j4rB1 ARG 102 HB3 -0.16 0.07 0.10 -0.04 1.80 1.76 2j4rB1 ARG 102 HG2 -0.09 -0.02 -0.16 -0.04 1.67 1.35 2j4rB1 ARG 102 HG3 -0.05 0.04 0.06 -0.04 1.67 1.69 2j4rB1 ARG 102 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2j4rB1 ARG 102 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.06 2j4rB1 VAL 103 H -0.31 0.22 -0.11 -0.55 8.24 7.50 2j4rB1 VAL 103 HA -0.19 -0.04 0.34 -0.75 4.13 3.49 2j4rB1 VAL 103 HB -0.26 0.06 0.20 -0.04 2.12 2.08 2j4rB1 VAL 103 HG13 -0.12 -0.03 -0.16 -0.04 0.97 0.62 2j4rB1 VAL 103 HG23 -0.71 0.04 -0.03 -0.04 0.95 0.21 2j4rB1 LYS 104 H -0.13 0.64 0.06 -0.55 8.42 8.44 2j4rB1 LYS 104 HA -0.05 -0.20 0.33 -0.75 4.32 3.65 2j4rB1 LYS 104 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 2j4rB1 LYS 104 HB3 -0.06 0.12 0.12 -0.04 1.79 1.93 2j4rB1 LYS 104 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2j4rB1 LYS 104 HG3 -0.03 0.01 -0.14 -0.04 1.46 1.26 2j4rB1 LYS 104 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.50 2j4rB1 LYS 104 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2j4rB1 LYS 104 HE2 -0.03 -0.16 -0.05 -0.04 2.99 2.71 2j4rB1 LYS 104 HE3 -0.03 0.07 -0.44 -0.04 2.99 2.55 2j4rB1 ARG 105 H -0.03 -0.04 0.16 -0.55 8.46 8.00 2j4rB1 ARG 105 HA -0.03 -0.09 0.41 -0.75 4.34 3.88 2j4rB1 ARG 105 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 2j4rB1 ARG 105 HB3 -0.02 -0.08 -0.02 -0.04 1.80 1.64 2j4rB1 ARG 105 HG2 -0.04 0.21 -0.59 -0.04 1.67 1.21 2j4rB1 ARG 105 HG3 -0.03 0.05 0.23 -0.04 1.67 1.86 2j4rB1 ARG 105 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2j4rB1 ARG 105 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2j4rB1 GLU 106 H -0.03 -0.12 0.09 -0.55 8.60 7.99 2j4rB1 GLU 106 HA -0.03 -0.05 0.30 -0.75 4.29 3.76 2j4rB1 GLU 106 HB2 -0.04 0.23 0.62 -0.04 2.09 2.87 2j4rB1 GLU 106 HB3 -0.06 0.50 -0.08 -0.04 1.99 2.31 2j4rB1 GLU 106 HG2 -0.04 -0.07 -0.00 -0.04 2.34 2.19 2j4rB1 GLU 106 HG3 -0.03 -0.10 0.14 -0.04 2.34 2.31 2j4rB1 VAL 107 H -0.04 -0.26 0.15 -0.55 8.24 7.54 2j4rB1 VAL 107 HA -0.03 0.14 0.66 -0.75 4.13 4.15 2j4rB1 VAL 107 HB -0.06 0.18 0.03 -0.04 2.12 2.23 2j4rB1 VAL 107 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 2j4rB1 VAL 107 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.65 2j4rB1 GLY 108 H -0.04 0.16 0.25 -0.55 8.43 8.25 2j4rB1 GLY 108 HA2 -0.02 -0.15 0.39 -0.51 4.01 3.71 2j4rB1 GLY 108 HA3 -0.02 0.19 0.61 -0.51 4.01 4.29 2j4rB1 LEU 109 H -0.04 0.21 -0.12 -0.55 8.37 7.88 2j4rB1 LEU 109 HA -0.02 0.23 0.84 -0.75 4.35 4.65 2j4rB1 LEU 109 HB2 -0.02 0.04 -0.37 -0.04 1.64 1.25 2j4rB1 LEU 109 HB3 -0.04 -0.06 -0.20 -0.04 1.64 1.30 2j4rB1 LEU 109 HG -0.01 0.06 -0.20 -0.04 1.64 1.45 2j4rB1 LEU 109 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 2j4rB1 LEU 109 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 2j4rB1 VAL 110 H -0.01 0.24 0.08 -0.55 8.24 8.00 2j4rB1 VAL 110 HA -0.03 0.11 0.75 -0.75 4.13 4.22 2j4rB1 VAL 110 HB -0.01 0.02 -0.04 -0.04 2.12 2.05 2j4rB1 VAL 110 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.87 2j4rB1 VAL 110 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 2j4rB1 VAL 111 H -0.02 0.19 0.09 -0.55 8.24 7.96 2j4rB1 VAL 111 HA 0.01 0.28 0.80 -0.75 4.13 4.47 2j4rB1 VAL 111 HB 0.03 -0.05 -0.00 -0.04 2.12 2.05 2j4rB1 VAL 111 HG13 0.07 -0.02 -0.46 -0.04 0.97 0.52 2j4rB1 VAL 111 HG23 -0.02 0.03 -0.28 -0.04 0.95 0.65 2j4rB1 GLU 112 H 0.02 0.68 0.27 -0.55 8.60 9.02 2j4rB1 GLU 112 HA 0.03 0.11 0.80 -0.75 4.29 4.48 2j4rB1 GLU 112 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2j4rB1 GLU 112 HB3 0.04 0.01 0.17 -0.04 1.99 2.18 2j4rB1 GLU 112 HG2 0.05 0.20 -0.36 -0.04 2.34 2.19 2j4rB1 GLU 112 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 2j4rB1 VAL 113 H 0.04 0.17 0.16 -0.55 8.24 8.06 2j4rB1 VAL 113 HA 0.04 0.07 0.68 -0.75 4.13 4.16 2j4rB1 VAL 113 HB 0.04 0.03 0.09 -0.04 2.12 2.23 2j4rB1 VAL 113 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2j4rB1 VAL 113 HG23 0.05 0.01 -0.04 -0.04 0.95 0.94 2j4rB1 ILE 114 H 0.04 0.43 0.38 -0.55 8.25 8.55 2j4rB1 ILE 114 HA 0.05 0.26 1.06 -0.75 4.18 4.80 2j4rB1 ILE 114 HB 0.11 -0.05 0.05 -0.04 1.89 1.96 2j4rB1 ILE 114 HG12 0.05 0.05 0.04 -0.04 1.49 1.59 2j4rB1 ILE 114 HG13 0.06 -0.09 -0.13 -0.04 1.21 1.01 2j4rB1 ILE 114 HG23 0.13 0.06 -0.18 -0.04 0.93 0.90 2j4rB1 ILE 114 HD13 0.12 -0.01 -0.16 -0.04 0.88 0.79 2j4rB1 THR 115 H 0.04 0.16 0.17 -0.55 8.28 8.11 2j4rB1 THR 115 HA 0.03 0.18 0.63 -0.75 4.39 4.48 2j4rB1 THR 115 HB 0.02 0.07 0.16 -0.04 4.32 4.54 2j4rB1 THR 115 HG23 0.02 0.05 0.05 -0.04 1.22 1.31 2j4rB1 PRO 116 HA 0.04 0.06 0.46 -0.51 4.44 4.48 2j4rB1 PRO 116 HB2 0.03 0.08 -0.06 -0.04 2.28 2.29 2j4rB1 PRO 116 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 2j4rB1 PRO 116 HG2 0.03 0.04 0.07 -0.04 2.03 2.14 2j4rB1 PRO 116 HG3 0.03 0.11 0.05 -0.04 2.03 2.17 2j4rB1 PRO 116 HD2 0.03 0.14 0.26 -0.04 3.68 4.07 2j4rB1 PRO 116 HD3 0.03 0.12 0.20 -0.04 3.65 3.96 2j4rB1 GLU 117 H 0.03 0.14 -0.24 -0.55 8.60 7.98 2j4rB1 GLU 117 HA 0.02 0.11 0.25 -0.75 4.29 3.91 2j4rB1 GLU 117 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 2j4rB1 GLU 117 HB3 0.01 0.11 -0.10 -0.04 1.99 1.97 2j4rB1 GLU 117 HG2 0.02 0.11 0.00 -0.04 2.34 2.43 2j4rB1 GLU 117 HG3 0.03 0.04 -0.07 -0.04 2.34 2.30 2j4rB1 GLN 118 H 0.03 0.06 -0.31 -0.55 8.47 7.69 2j4rB1 GLN 118 HA -0.05 0.11 0.39 -0.75 4.36 4.05 2j4rB1 GLN 118 HB2 0.07 0.09 0.10 -0.04 2.15 2.37 2j4rB1 GLN 118 HB3 0.03 0.07 0.01 -0.04 2.02 2.10 2j4rB1 GLN 118 HG2 -0.03 0.12 0.02 -0.04 2.40 2.47 2j4rB1 GLN 118 HG3 0.00 -0.10 0.03 -0.04 2.39 2.28 2j4rB1 GLN 118 HE21 0.02 0.08 0.07 -0.04 6.97 7.10 2j4rB1 GLN 118 HE22 0.01 0.07 0.03 -0.04 7.69 7.76 2j4rB1 GLU 119 H 0.07 0.31 -0.30 -0.55 8.60 8.14 2j4rB1 GLU 119 HA 0.20 -0.00 0.31 -0.75 4.29 4.04 2j4rB1 GLU 119 HB2 0.05 0.23 0.11 -0.04 2.09 2.44 2j4rB1 GLU 119 HB3 0.06 -0.08 -0.02 -0.04 1.99 1.91 2j4rB1 GLU 119 HG2 0.07 -0.04 -0.06 -0.04 2.34 2.28 2j4rB1 GLU 119 HG3 0.07 0.14 -0.08 -0.04 2.34 2.43 2j4rB1 GLY 120 H 0.05 0.44 -0.38 -0.55 8.43 7.99 2j4rB1 GLY 120 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 2j4rB1 GLY 120 HA3 0.02 0.10 0.20 -0.51 4.01 3.83 2j4rB1 ARG 121 H -0.00 0.37 -0.11 -0.55 8.46 8.17 2j4rB1 ARG 121 HA -0.02 0.07 0.30 -0.75 4.34 3.95 2j4rB1 ARG 121 HB2 -0.19 0.05 0.07 -0.04 1.90 1.79 2j4rB1 ARG 121 HB3 -0.12 0.04 -0.01 -0.04 1.80 1.67 2j4rB1 ARG 121 HG2 -0.07 0.01 -0.05 -0.04 1.67 1.51 2j4rB1 ARG 121 HG3 -0.05 0.12 -0.02 -0.04 1.67 1.68 2j4rB1 ARG 121 HD2 -0.12 -0.03 -0.04 -0.04 3.22 2.99 2j4rB1 ARG 121 HD3 -0.09 0.06 -0.05 -0.04 3.22 3.10 2j4rB1 TYR 122 H 0.08 0.48 -0.26 -0.55 8.29 8.04 2j4rB1 TYR 122 HA 0.08 0.15 0.36 -0.75 4.56 4.40 2j4rB1 TYR 122 HB2 0.03 0.04 0.10 -0.04 3.06 3.19 2j4rB1 TYR 122 HB3 0.03 -0.06 -0.09 -0.04 2.98 2.82 2j4rB1 TYR 122 HD2 0.02 0.01 -0.28 -0.04 7.15 6.87 2j4rB1 TYR 122 HE2 0.01 0.05 -0.07 -0.04 6.85 6.80 2j4rB1 ALA 123 H 0.19 0.64 -0.10 -0.55 8.40 8.59 2j4rB1 ALA 123 HA 0.14 -0.10 -0.05 -0.75 4.34 3.58 2j4rB1 ALA 123 HB3 0.10 0.01 -0.01 -0.04 1.41 1.47 2j4rB1 TYR 124 H 0.24 0.55 -0.55 -0.55 8.29 7.98 2j4rB1 TYR 124 HA 0.05 -0.02 0.31 -0.75 4.56 4.15 2j4rB1 TYR 124 HB2 0.02 -0.02 -0.02 -0.04 3.06 3.00 2j4rB1 TYR 124 HB3 0.05 0.17 0.04 -0.04 2.98 3.20 2j4rB1 TYR 124 HD2 0.04 0.02 -0.29 -0.04 7.15 6.87 2j4rB1 TYR 124 HE2 0.04 0.04 -0.44 -0.04 6.85 6.45 2j4rB1 LEU 125 H 0.29 0.48 -0.19 -0.55 8.37 8.40 2j4rB1 LEU 125 HA 0.30 0.07 0.41 -0.75 4.35 4.38 2j4rB1 LEU 125 HB2 0.26 0.17 0.30 -0.04 1.64 2.33 2j4rB1 LEU 125 HB3 0.25 -0.05 -0.00 -0.04 1.64 1.79 2j4rB1 LEU 125 HG 0.24 0.00 -0.04 -0.04 1.64 1.80 2j4rB1 LEU 125 HD13 0.31 0.02 0.02 -0.04 0.93 1.24 2j4rB1 LEU 125 HD23 0.14 0.01 -0.03 -0.04 0.89 0.97 2j4rB1 ALA 126 H 0.22 0.43 -0.24 -0.55 8.40 8.27 2j4rB1 ALA 126 HA 0.49 0.02 0.22 -0.75 4.34 4.33 2j4rB1 ALA 126 HB3 0.31 -0.00 -0.05 -0.04 1.41 1.63 2j4rB1 VAL 127 H 0.08 0.37 -0.47 -0.55 8.24 7.67 2j4rB1 VAL 127 HA 0.04 0.01 0.48 -0.75 4.13 3.91 2j4rB1 VAL 127 HB -0.16 0.14 0.01 -0.04 2.12 2.07 2j4rB1 VAL 127 HG13 -0.12 -0.01 -0.21 -0.04 0.97 0.59 2j4rB1 VAL 127 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 2j4rB1 ALA 128 H -0.15 0.56 -0.12 -0.55 8.40 8.15 2j4rB1 ALA 128 HA -0.36 0.01 0.30 -0.75 4.34 3.53 2j4rB1 ALA 128 HB3 -0.47 0.03 -0.01 -0.04 1.41 0.92 2j4rB1 TYR 129 H 0.22 0.50 -0.24 -0.55 8.29 8.22 2j4rB1 TYR 129 HA 0.10 0.10 0.47 -0.75 4.56 4.48 2j4rB1 TYR 129 HB2 0.34 0.03 0.04 -0.04 3.06 3.43 2j4rB1 TYR 129 HB3 0.26 -0.03 0.06 -0.04 2.98 3.23 2j4rB1 TYR 129 HD2 0.08 -0.02 -0.09 -0.04 7.15 7.08 2j4rB1 TYR 129 HE2 0.08 0.04 -0.01 -0.04 6.85 6.92 2j4rB1 SER 130 H -0.01 0.41 -0.09 -0.55 8.46 8.23 2j4rB1 SER 130 HA -0.46 0.23 0.72 -0.75 4.49 4.23 2j4rB1 SER 130 HB2 -0.79 -0.04 0.18 -0.04 3.95 3.26 2j4rB1 SER 130 HB3 -1.41 -0.05 0.06 -0.04 3.93 2.49 2j4rB1 LEU 131 H -0.19 0.15 -0.35 -0.55 8.37 7.44 2j4rB1 LEU 131 HA -0.19 0.12 0.66 -0.75 4.35 4.19 2j4rB1 LEU 131 HB2 -0.14 0.11 -0.05 -0.04 1.64 1.52 2j4rB1 LEU 131 HB3 -0.16 -0.06 -0.01 -0.04 1.64 1.37 2j4rB1 LEU 131 HG -0.12 -0.07 -0.66 -0.04 1.64 0.75 2j4rB1 LEU 131 HD13 -0.13 -0.06 -0.11 -0.04 0.93 0.60 2j4rB1 LEU 131 HD23 -0.50 0.01 0.10 -0.04 0.89 0.47 2j4rB1 LYS 132 H -0.20 0.15 -0.03 -0.55 8.42 7.79 2j4rB1 LYS 132 HA -0.21 0.09 0.39 -0.75 4.32 3.83 2j4rB1 LYS 132 HB2 -0.15 -0.02 -0.26 -0.04 1.87 1.40 2j4rB1 LYS 132 HB3 -0.12 -0.08 0.20 -0.04 1.79 1.75 2j4rB1 LYS 132 HG2 -0.19 -0.05 0.10 -0.04 1.46 1.28 2j4rB1 LYS 132 HG3 -0.20 0.21 0.12 -0.04 1.46 1.55 2j4rB1 LYS 132 HD2 -0.08 -0.08 0.02 -0.04 1.69 1.51 2j4rB1 LYS 132 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 2j4rB1 LYS 132 HE2 -0.13 -0.03 -0.07 -0.04 2.99 2.71 2j4rB1 LYS 132 HE3 -0.10 -0.07 -0.00 -0.04 2.99 2.77 2j4rB1 PRO 133 HA -0.08 0.05 0.42 -0.51 4.44 4.32 2j4rB1 PRO 133 HB2 -0.06 0.04 -0.14 -0.04 2.28 2.08 2j4rB1 PRO 133 HB3 -0.08 0.00 -0.07 -0.04 2.02 1.82 2j4rB1 PRO 133 HG2 -0.14 0.02 -0.12 -0.04 2.03 1.74 2j4rB1 PRO 133 HG3 -0.14 -0.03 -0.19 -0.04 2.03 1.63 2j4rB1 PRO 133 HD2 -0.20 0.09 -0.09 -0.04 3.68 3.44 2j4rB1 PRO 133 HD3 -0.15 0.06 -0.41 -0.04 3.65 3.11 2j4rB1 GLU 134 H -0.04 0.07 0.11 -0.55 8.60 8.20 2j4rB1 GLU 134 HA -0.02 0.16 0.75 -0.75 4.29 4.42 2j4rB1 GLU 134 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 2j4rB1 GLU 134 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.92 2j4rB1 GLU 134 HG2 -0.04 0.05 0.04 -0.04 2.34 2.36 2j4rB1 GLU 134 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.28 2j4rB1 GLY 135 H 0.01 0.08 0.16 -0.55 8.43 8.13 2j4rB1 GLY 135 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 2j4rB1 GLY 135 HA3 0.03 0.01 0.40 -0.51 4.01 3.94 2j4rB1 GLU 136 H 0.05 0.07 0.20 -0.55 8.60 8.38 2j4rB1 GLU 136 HA 0.11 0.19 0.61 -0.75 4.29 4.45 2j4rB1 GLU 136 HB2 0.07 -0.03 0.18 -0.04 2.09 2.27 2j4rB1 GLU 136 HB3 0.10 -0.19 0.29 -0.04 1.99 2.15 2j4rB1 GLU 136 HG2 0.08 0.18 0.09 -0.04 2.34 2.64 2j4rB1 GLU 136 HG3 0.20 0.02 -0.07 -0.04 2.34 2.45 2j4rB1 VAL 137 H 0.16 0.77 0.53 -0.55 8.24 9.15 2j4rB1 VAL 137 HA 0.08 0.20 0.96 -0.75 4.13 4.61 2j4rB1 VAL 137 HB 0.14 -0.03 -0.02 -0.04 2.12 2.17 2j4rB1 VAL 137 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 2j4rB1 VAL 137 HG23 -0.00 0.11 -0.26 -0.04 0.95 0.76 2j4rB1 CYS 138 H 0.04 0.77 0.38 -0.55 8.50 9.14 2j4rB1 CYS 138 HA -0.05 0.35 1.08 -0.75 4.58 5.21 2j4rB1 CYS 138 HB2 0.21 0.05 -0.15 -0.04 2.97 3.04 2j4rB1 CYS 138 HB3 -0.09 -0.04 0.08 -0.04 2.97 2.88 2j4rB1 VAL 139 H -0.02 0.68 0.26 -0.55 8.24 8.61 2j4rB1 VAL 139 HA -0.05 0.20 0.83 -0.75 4.13 4.36 2j4rB1 VAL 139 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 2j4rB1 VAL 139 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.65 2j4rB1 VAL 139 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.83 2j4rB1 VAL 140 H -0.06 0.80 0.41 -0.55 8.24 8.84 2j4rB1 VAL 140 HA -0.46 0.32 1.12 -0.75 4.13 4.35 2j4rB1 VAL 140 HB 0.02 -0.07 0.22 -0.04 2.12 2.24 2j4rB1 VAL 140 HG13 -0.66 -0.03 -0.17 -0.04 0.97 0.07 2j4rB1 VAL 140 HG23 -0.23 0.04 -0.17 -0.04 0.95 0.55 2j4rB1 ASP 141 H -0.20 0.70 0.19 -0.55 8.40 8.54 2j4rB1 ASP 141 HA 0.01 0.17 0.83 -0.75 4.63 4.88 2j4rB1 ASP 141 HB2 -0.00 0.06 -0.04 -0.04 2.71 2.69 2j4rB1 ASP 141 HB3 -0.04 -0.05 0.20 -0.04 2.70 2.77 2j4rB1 GLN 142 H 0.06 0.48 0.20 -0.55 8.47 8.67 2j4rB1 GLN 142 HA -0.06 0.12 0.91 -0.75 4.36 4.58 2j4rB1 GLN 142 HB2 -0.26 0.06 0.01 -0.04 2.15 1.91 2j4rB1 GLN 142 HB3 0.09 0.02 0.21 -0.04 2.02 2.30 2j4rB1 GLN 142 HG2 -0.03 0.03 -0.06 -0.04 2.40 2.30 2j4rB1 GLN 142 HG3 -0.16 0.06 -0.02 -0.04 2.39 2.24 2j4rB1 GLN 142 HE21 0.08 -0.14 -0.07 -0.04 6.97 6.80 2j4rB1 GLN 142 HE22 0.04 0.04 -0.40 -0.04 7.69 7.33 2j4rB1 GLY 143 H 0.00 0.64 0.27 -0.55 8.43 8.80 2j4rB1 GLY 143 HA2 0.03 -0.07 0.59 -0.51 4.01 4.05 2j4rB1 GLY 143 HA3 0.02 0.00 0.36 -0.51 4.01 3.88 2j4rB1 GLY 144 H 0.03 0.13 0.17 -0.55 8.43 8.21 2j4rB1 GLY 144 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 2j4rB1 GLY 144 HA3 0.02 0.18 0.92 -0.51 4.01 4.61 2j4rB1 GLY 145 H 0.02 0.25 0.20 -0.55 8.43 8.36 2j4rB1 GLY 145 HA2 0.03 -0.01 0.85 -0.51 4.01 4.36 2j4rB1 GLY 145 HA3 0.02 0.08 0.35 -0.51 4.01 3.96 2j4rB1 SER 146 H 0.02 0.15 -0.23 -0.55 8.46 7.85 2j4rB1 SER 146 HA 0.04 0.31 0.60 -0.75 4.49 4.68 2j4rB1 SER 146 HB2 0.03 0.07 -0.15 -0.04 3.95 3.86 2j4rB1 SER 146 HB3 0.03 0.01 -0.32 -0.04 3.93 3.61 2j4rB1 THR 147 H 0.04 0.62 0.24 -0.55 8.28 8.63 2j4rB1 THR 147 HA -0.06 0.18 0.95 -0.75 4.39 4.71 2j4rB1 THR 147 HB 0.04 0.02 0.13 -0.04 4.32 4.46 2j4rB1 THR 147 HG23 -0.29 -0.00 -0.26 -0.04 1.22 0.63 2j4rB1 GLU 148 H -0.11 0.50 0.20 -0.55 8.60 8.64 2j4rB1 GLU 148 HA 0.04 0.28 1.36 -0.75 4.29 5.23 2j4rB1 GLU 148 HB2 -0.02 0.03 -0.08 -0.04 2.09 1.98 2j4rB1 GLU 148 HB3 0.02 -0.04 -0.05 -0.04 1.99 1.87 2j4rB1 GLU 148 HG2 -0.03 0.08 0.13 -0.04 2.34 2.48 2j4rB1 GLU 148 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2j4rB1 TYR 149 H 0.16 0.71 0.40 -0.55 8.29 9.02 2j4rB1 TYR 149 HA -0.21 0.26 0.96 -0.75 4.56 4.83 2j4rB1 TYR 149 HB2 -0.02 -0.02 0.13 -0.04 3.06 3.11 2j4rB1 TYR 149 HB3 -0.47 0.09 -0.06 -0.04 2.98 2.50 2j4rB1 TYR 149 HD2 -0.12 0.04 -0.14 -0.04 7.15 6.89 2j4rB1 TYR 149 HE2 -0.07 -0.02 -0.16 -0.04 6.85 6.57 2j4rB1 VAL 150 H -0.27 0.55 0.26 -0.55 8.24 8.23 2j4rB1 VAL 150 HA -0.10 0.26 1.17 -0.75 4.13 4.69 2j4rB1 VAL 150 HB 0.09 -0.05 0.10 -0.04 2.12 2.23 2j4rB1 VAL 150 HG13 -0.14 0.02 -0.15 -0.04 0.97 0.66 2j4rB1 VAL 150 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.62 2j4rB1 PHE 151 H 0.14 0.58 0.35 -0.55 8.34 8.86 2j4rB1 PHE 151 HA 0.13 0.55 1.19 -0.75 4.62 5.74 2j4rB1 PHE 151 HB2 0.04 -0.14 0.07 -0.04 3.15 3.08 2j4rB1 PHE 151 HB3 0.09 0.03 0.13 -0.04 3.06 3.26 2j4rB1 PHE 151 HD2 0.11 0.00 -0.14 -0.04 7.28 7.21 2j4rB1 PHE 151 HE2 0.30 -0.00 -0.16 -0.04 7.38 7.48 2j4rB1 PHE 151 HZ 0.30 0.18 -0.07 -0.04 7.32 7.68 2j4rB1 GLY 152 H 0.28 0.42 0.41 -0.55 8.43 9.00 2j4rB1 GLY 152 HA2 0.09 -0.08 0.44 -0.51 4.01 3.96 2j4rB1 GLY 152 HA3 0.05 0.31 0.71 -0.51 4.01 4.57 2j4rB1 LYS 153 H 0.15 0.53 0.20 -0.55 8.42 8.75 2j4rB1 LYS 153 HA 0.10 0.28 0.82 -0.75 4.32 4.78 2j4rB1 LYS 153 HB2 0.08 -0.05 -0.16 -0.04 1.87 1.70 2j4rB1 LYS 153 HB3 0.07 -0.03 0.07 -0.04 1.79 1.86 2j4rB1 LYS 153 HG2 0.05 0.13 -0.00 -0.04 1.46 1.60 2j4rB1 LYS 153 HG3 0.05 -0.06 -0.08 -0.04 1.46 1.33 2j4rB1 LYS 153 HD2 0.05 0.03 -0.21 -0.04 1.69 1.52 2j4rB1 LYS 153 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2j4rB1 LYS 153 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.95 2j4rB1 LYS 153 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2j4rB1 GLY 154 H 0.03 0.26 0.10 -0.55 8.43 8.27 2j4rB1 GLY 154 HA2 -0.09 0.13 0.32 -0.51 4.01 3.86 2j4rB1 GLY 154 HA3 0.04 -0.03 0.45 -0.51 4.01 3.96 2j4rB1 TYR 155 H 0.21 0.11 0.18 -0.55 8.29 8.24 2j4rB1 TYR 155 HA 0.20 0.13 0.51 -0.75 4.56 4.65 2j4rB1 TYR 155 HB2 0.09 -0.02 0.09 -0.04 3.06 3.18 2j4rB1 TYR 155 HB3 0.12 0.02 0.08 -0.04 2.98 3.15 2j4rB1 TYR 155 HD2 0.10 -0.03 0.03 -0.04 7.15 7.20 2j4rB1 TYR 155 HE2 0.13 -0.00 -0.06 -0.04 6.85 6.88 2j4rB1 LYS 156 H 0.21 0.31 -0.21 -0.55 8.42 8.18 2j4rB1 LYS 156 HA 0.11 0.12 0.81 -0.75 4.32 4.61 2j4rB1 LYS 156 HB2 0.08 -0.00 0.02 -0.04 1.87 1.92 2j4rB1 LYS 156 HB3 0.11 0.04 0.13 -0.04 1.79 2.03 2j4rB1 LYS 156 HG2 0.03 0.12 -0.49 -0.04 1.46 1.07 2j4rB1 LYS 156 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.36 2j4rB1 LYS 156 HD2 0.07 0.08 0.06 -0.04 1.69 1.86 2j4rB1 LYS 156 HD3 0.07 -0.27 0.06 -0.04 1.68 1.50 2j4rB1 LYS 156 HE2 0.04 0.02 -0.06 -0.04 2.99 2.94 2j4rB1 LYS 156 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.90 2j4rB1 VAL 157 H -0.06 0.15 0.13 -0.55 8.24 7.91 2j4rB1 VAL 157 HA -0.43 0.21 0.72 -0.75 4.13 3.87 2j4rB1 VAL 157 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 2j4rB1 VAL 157 HG13 -0.14 0.02 -0.35 -0.04 0.97 0.46 2j4rB1 VAL 157 HG23 -0.69 0.01 -0.11 -0.04 0.95 0.12 2j4rB1 ARG 158 H -0.03 0.46 0.37 -0.55 8.46 8.71 2j4rB1 ARG 158 HA 0.00 0.10 0.64 -0.75 4.34 4.33 2j4rB1 ARG 158 HB2 0.04 -0.03 0.02 -0.04 1.90 1.89 2j4rB1 ARG 158 HB3 0.08 -0.03 -0.06 -0.04 1.80 1.75 2j4rB1 ARG 158 HG2 0.01 0.01 -0.29 -0.04 1.67 1.37 2j4rB1 ARG 158 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2j4rB1 ARG 158 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 2j4rB1 ARG 158 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2j4rB1 GLU 159 H 0.10 0.32 0.17 -0.55 8.60 8.64 2j4rB1 GLU 159 HA 0.05 0.15 0.73 -0.75 4.29 4.47 2j4rB1 GLU 159 HB2 0.05 0.09 -0.22 -0.04 2.09 1.97 2j4rB1 GLU 159 HB3 0.21 -0.04 -0.04 -0.04 1.99 2.08 2j4rB1 GLU 159 HG2 0.21 -0.02 -0.25 -0.04 2.34 2.24 2j4rB1 GLU 159 HG3 0.08 -0.00 0.05 -0.04 2.34 2.42 2j4rB1 VAL 160 H 0.07 0.27 0.18 -0.55 8.24 8.22 2j4rB1 VAL 160 HA 0.06 0.33 1.06 -0.75 4.13 4.82 2j4rB1 VAL 160 HB -0.02 0.04 -0.07 -0.04 2.12 2.04 2j4rB1 VAL 160 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 2j4rB1 VAL 160 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 2j4rB1 ILE 161 H 0.10 0.74 0.35 -0.55 8.25 8.89 2j4rB1 ILE 161 HA 0.08 0.11 0.91 -0.75 4.18 4.53 2j4rB1 ILE 161 HB 0.20 -0.01 0.07 -0.04 1.89 2.11 2j4rB1 ILE 161 HG12 0.10 0.06 -0.07 -0.04 1.49 1.53 2j4rB1 ILE 161 HG13 0.19 -0.15 -0.61 -0.04 1.21 0.60 2j4rB1 ILE 161 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 2j4rB1 ILE 161 HD13 0.14 0.03 -0.04 -0.04 0.88 0.97 2j4rB1 SER 162 H 0.06 0.22 0.13 -0.55 8.46 8.32 2j4rB1 SER 162 HA 0.07 0.13 0.84 -0.75 4.49 4.78 2j4rB1 SER 162 HB2 0.04 -0.08 -0.09 -0.04 3.95 3.78 2j4rB1 SER 162 HB3 0.04 0.03 0.10 -0.04 3.93 4.07 2j4rB1 LEU 163 H 0.11 0.84 0.33 -0.55 8.37 9.10 2j4rB1 LEU 163 HA 0.06 0.24 0.84 -0.75 4.35 4.74 2j4rB1 LEU 163 HB2 0.20 0.15 0.18 -0.04 1.64 2.13 2j4rB1 LEU 163 HB3 0.10 -0.16 0.06 -0.04 1.64 1.59 2j4rB1 LEU 163 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2j4rB1 LEU 163 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 2j4rB1 LEU 163 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 2j4rB1 PRO 164 HA 0.06 0.07 0.39 -0.51 4.44 4.45 2j4rB1 PRO 164 HB2 0.07 0.01 0.21 -0.04 2.28 2.52 2j4rB1 PRO 164 HB3 0.05 0.01 0.13 -0.04 2.02 2.18 2j4rB1 PRO 164 HG2 0.09 0.03 -0.04 -0.04 2.03 2.07 2j4rB1 PRO 164 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 2j4rB1 PRO 164 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 2j4rB1 PRO 164 HD3 0.05 0.23 0.24 -0.04 3.65 4.12 2j4rB1 ILE 165 H 0.08 0.35 -0.90 -0.55 8.25 7.23 2j4rB1 ILE 165 HA 0.14 0.12 0.75 -0.75 4.18 4.44 2j4rB1 ILE 165 HB 0.13 -0.02 -0.10 -0.04 1.89 1.85 2j4rB1 ILE 165 HG12 0.09 -0.01 -0.06 -0.04 1.49 1.47 2j4rB1 ILE 165 HG13 0.07 -0.08 0.08 -0.04 1.21 1.24 2j4rB1 ILE 165 HG23 0.22 0.01 -0.15 -0.04 0.93 0.96 2j4rB1 ILE 165 HD13 0.07 0.02 -0.08 -0.04 0.88 0.85 2j4rB1 GLY 166 H 0.07 0.21 0.11 -0.55 8.43 8.27 2j4rB1 GLY 166 HA2 0.05 0.16 0.47 -0.51 4.01 4.18 2j4rB1 GLY 166 HA3 0.04 -0.03 0.30 -0.51 4.01 3.81 2j4rB1 ILE 167 H 0.05 0.25 0.08 -0.55 8.25 8.08 2j4rB1 ILE 167 HA 0.10 0.11 0.23 -0.75 4.18 3.86 2j4rB1 ILE 167 HB 0.09 0.11 0.15 -0.04 1.89 2.20 2j4rB1 ILE 167 HG12 0.05 0.05 0.12 -0.04 1.49 1.66 2j4rB1 ILE 167 HG13 0.05 0.03 -0.21 -0.04 1.21 1.03 2j4rB1 ILE 167 HG23 0.08 0.01 -0.03 -0.04 0.93 0.96 2j4rB1 ILE 167 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.85 2j4rB1 VAL 168 H 0.04 0.03 -0.56 -0.55 8.24 7.20 2j4rB1 VAL 168 HA 0.03 0.24 0.88 -0.75 4.13 4.53 2j4rB1 VAL 168 HB 0.02 0.08 -0.00 -0.04 2.12 2.17 2j4rB1 VAL 168 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 2j4rB1 VAL 168 HG23 0.02 0.03 0.05 -0.04 0.95 1.00 2j4rB1 ASN 169 H 0.02 0.09 0.10 -0.55 8.53 8.20 2j4rB1 ASN 169 HA -0.02 0.11 0.47 -0.75 4.76 4.57 2j4rB1 ASN 169 HB2 -0.01 0.11 0.05 -0.04 2.88 2.99 2j4rB1 ASN 169 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 2j4rB1 ASN 169 HD21 0.06 -0.42 0.26 -0.04 7.03 6.88 2j4rB1 ASN 169 HD22 0.04 0.14 0.10 -0.04 7.74 7.98 2j4rB1 LEU 170 H 0.04 0.42 -0.18 -0.55 8.37 8.10 2j4rB1 LEU 170 HA 0.07 0.09 0.34 -0.75 4.35 4.10 2j4rB1 LEU 170 HB2 0.10 0.22 -0.02 -0.04 1.64 1.90 2j4rB1 LEU 170 HB3 0.10 -0.06 -0.13 -0.04 1.64 1.51 2j4rB1 LEU 170 HG 0.38 0.00 -0.14 -0.04 1.64 1.84 2j4rB1 LEU 170 HD13 0.14 0.01 -0.04 -0.04 0.93 1.00 2j4rB1 LEU 170 HD23 0.16 -0.02 -0.25 -0.04 0.89 0.74 2j4rB1 THR 171 H -0.01 0.06 -0.60 -0.55 8.28 7.18 2j4rB1 THR 171 HA -0.37 0.02 0.38 -0.75 4.39 3.67 2j4rB1 THR 171 HB 0.03 0.08 0.22 -0.04 4.32 4.61 2j4rB1 THR 171 HG23 0.19 0.00 -0.12 -0.04 1.22 1.26 2j4rB1 GLU 172 H -0.02 0.72 0.02 -0.55 8.60 8.78 2j4rB1 GLU 172 HA -0.01 0.06 0.29 -0.75 4.29 3.87 2j4rB1 GLU 172 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.15 2j4rB1 GLU 172 HB3 -0.03 -0.00 -0.00 -0.04 1.99 1.91 2j4rB1 GLU 172 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 2j4rB1 GLU 172 HG3 -0.00 0.27 0.05 -0.04 2.34 2.62 2j4rB1 THR 173 H -0.10 0.60 -0.25 -0.55 8.28 7.99 2j4rB1 THR 173 HA -0.21 0.00 0.34 -0.75 4.39 3.77 2j4rB1 THR 173 HB -0.19 0.02 0.15 -0.04 4.32 4.25 2j4rB1 THR 173 HG23 -0.80 -0.02 -0.12 -0.04 1.22 0.24 2j4rB1 PHE 174 H -0.09 0.50 -0.07 -0.55 8.34 8.13 2j4rB1 PHE 174 HA -0.09 0.14 0.78 -0.75 4.62 4.70 2j4rB1 PHE 174 HB2 -0.57 0.11 0.09 -0.04 3.15 2.74 2j4rB1 PHE 174 HB3 -0.16 -0.04 0.01 -0.04 3.06 2.83 2j4rB1 PHE 174 HD2 -0.09 0.07 0.01 -0.04 7.28 7.23 2j4rB1 PHE 174 HE2 -0.47 -0.03 -0.12 -0.04 7.38 6.73 2j4rB1 PHE 174 HZ -0.31 -0.02 -0.02 -0.04 7.32 6.93 2j4rB1 PHE 175 H -0.11 0.79 -0.03 -0.55 8.34 8.43 2j4rB1 PHE 175 HA 0.02 0.04 1.11 -0.75 4.62 5.03 2j4rB1 PHE 175 HB2 -0.03 0.02 0.18 -0.04 3.15 3.28 2j4rB1 PHE 175 HB3 -0.04 0.11 0.08 -0.04 3.06 3.17 2j4rB1 PHE 175 HD2 -0.06 0.06 -0.18 -0.04 7.28 7.06 2j4rB1 PHE 175 HE2 -0.33 -0.08 -0.16 -0.04 7.38 6.77 2j4rB1 PHE 175 HZ -1.55 -0.01 -0.12 -0.04 7.32 5.60 2j4rB1 LYS 176 H 0.13 0.14 0.01 -0.55 8.42 8.14 2j4rB1 LYS 176 HA 0.04 0.15 0.48 -0.75 4.32 4.24 2j4rB1 LYS 176 HB2 0.04 -0.09 0.08 -0.04 1.87 1.86 2j4rB1 LYS 176 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 2j4rB1 LYS 176 HG2 0.02 0.04 -0.05 -0.04 1.46 1.44 2j4rB1 LYS 176 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 2j4rB1 LYS 176 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 2j4rB1 LYS 176 HD3 -0.00 0.11 -0.15 -0.04 1.68 1.59 2j4rB1 LYS 176 HE2 -0.09 0.40 0.03 -0.04 2.99 3.29 2j4rB1 LYS 176 HE3 -0.06 -0.13 0.03 -0.04 2.99 2.78 2j4rB1 GLN 177 H 0.07 -0.03 -0.03 -0.55 8.47 7.93 2j4rB1 GLN 177 HA 0.01 0.15 0.79 -0.75 4.36 4.56 2j4rB1 GLN 177 HB2 0.02 -0.21 0.11 -0.04 2.15 2.03 2j4rB1 GLN 177 HB3 -0.01 0.48 -0.05 -0.04 2.02 2.41 2j4rB1 GLN 177 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.33 2j4rB1 GLN 177 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 2j4rB1 GLN 177 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 2j4rB1 GLN 177 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2j4rB1 ASP 178 H -0.01 0.16 0.05 -0.55 8.40 8.04 2j4rB1 ASP 178 HA -0.06 0.14 0.84 -0.75 4.63 4.79 2j4rB1 ASP 178 HB2 -0.01 0.06 -0.06 -0.04 2.71 2.66 2j4rB1 ASP 178 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.81 2j4rB1 PRO 179 HA -0.15 0.03 0.34 -0.51 4.44 4.16 2j4rB1 PRO 179 HB2 -0.17 0.18 0.07 -0.04 2.28 2.32 2j4rB1 PRO 179 HB3 -0.14 0.18 -0.02 -0.04 2.02 2.00 2j4rB1 PRO 179 HG2 -0.07 -0.05 -0.14 -0.04 2.03 1.73 2j4rB1 PRO 179 HG3 -0.08 0.18 -0.37 -0.04 2.03 1.72 2j4rB1 PRO 179 HD2 -0.05 0.05 0.32 -0.04 3.68 3.96 2j4rB1 PRO 179 HD3 -0.07 -0.05 -0.29 -0.04 3.65 3.20 2j4rB1 PRO 180 HA -0.02 -0.06 0.60 -0.51 4.44 4.45 2j4rB1 PRO 180 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 2j4rB1 PRO 180 HB3 -0.15 0.01 0.14 -0.04 2.02 1.98 2j4rB1 PRO 180 HG2 -0.41 0.04 0.03 -0.04 2.03 1.65 2j4rB1 PRO 180 HG3 -1.56 -0.02 0.03 -0.04 2.03 0.44 2j4rB1 PRO 180 HD2 -0.38 0.20 0.23 -0.04 3.68 3.68 2j4rB1 PRO 180 HD3 -0.52 0.11 0.19 -0.04 3.65 3.38 2j4rB1 THR 181 H 0.05 0.02 0.21 -0.55 8.28 8.00 2j4rB1 THR 181 HA 0.01 0.25 0.47 -0.75 4.39 4.36 2j4rB1 THR 181 HB 0.04 0.01 0.19 -0.04 4.32 4.52 2j4rB1 THR 181 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 2j4rB1 GLU 182 H 0.05 0.20 0.17 -0.55 8.60 8.48 2j4rB1 GLU 182 HA 0.11 0.16 0.41 -0.75 4.29 4.21 2j4rB1 GLU 182 HB2 0.07 -0.04 0.12 -0.04 2.09 2.20 2j4rB1 GLU 182 HB3 0.09 0.04 0.04 -0.04 1.99 2.12 2j4rB1 GLU 182 HG2 0.06 0.09 0.04 -0.04 2.34 2.49 2j4rB1 GLU 182 HG3 0.04 -0.01 0.12 -0.04 2.34 2.45 2j4rB1 GLU 183 H 0.08 0.09 -0.10 -0.55 8.60 8.12 2j4rB1 GLU 183 HA 0.11 0.10 0.36 -0.75 4.29 4.11 2j4rB1 GLU 183 HB2 0.07 0.03 0.10 -0.04 2.09 2.26 2j4rB1 GLU 183 HB3 0.09 -0.06 0.08 -0.04 1.99 2.06 2j4rB1 GLU 183 HG2 0.11 0.00 -0.15 -0.04 2.34 2.26 2j4rB1 GLU 183 HG3 0.08 0.03 0.01 -0.04 2.34 2.41 2j4rB1 GLU 184 H 0.13 0.00 -0.26 -0.55 8.60 7.92 2j4rB1 GLU 184 HA 0.25 0.07 0.43 -0.75 4.29 4.28 2j4rB1 GLU 184 HB2 0.18 0.10 0.17 -0.04 2.09 2.50 2j4rB1 GLU 184 HB3 0.35 0.39 0.20 -0.04 1.99 2.88 2j4rB1 GLU 184 HG2 0.14 0.09 0.14 -0.04 2.34 2.67 2j4rB1 GLU 184 HG3 0.11 -0.14 0.15 -0.04 2.34 2.42 2j4rB1 VAL 185 H 0.19 0.59 -0.17 -0.55 8.24 8.30 2j4rB1 VAL 185 HA 0.33 -0.01 0.35 -0.75 4.13 4.04 2j4rB1 VAL 185 HB 0.23 0.08 0.14 -0.04 2.12 2.52 2j4rB1 VAL 185 HG13 0.52 -0.02 -0.14 -0.04 0.97 1.30 2j4rB1 VAL 185 HG23 0.01 0.06 -0.08 -0.04 0.95 0.89 2j4rB1 LYS 186 H 0.23 0.72 -0.11 -0.55 8.42 8.69 2j4rB1 LYS 186 HA 0.30 -0.01 0.40 -0.75 4.32 4.26 2j4rB1 LYS 186 HB2 0.16 0.00 0.09 -0.04 1.87 2.08 2j4rB1 LYS 186 HB3 0.16 0.14 0.20 -0.04 1.79 2.25 2j4rB1 LYS 186 HG2 0.13 -0.03 -0.22 -0.04 1.46 1.31 2j4rB1 LYS 186 HG3 0.12 -0.02 -0.00 -0.04 1.46 1.51 2j4rB1 LYS 186 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 2j4rB1 LYS 186 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 2j4rB1 LYS 186 HE2 0.13 0.12 0.09 -0.04 2.99 3.29 2j4rB1 LYS 186 HE3 0.12 -0.01 -0.10 -0.04 2.99 2.96 2j4rB1 ARG 187 H 0.22 0.59 -0.13 -0.55 8.46 8.58 2j4rB1 ARG 187 HA 0.17 0.00 0.50 -0.75 4.34 4.25 2j4rB1 ARG 187 HB2 0.37 0.17 0.17 -0.04 1.90 2.56 2j4rB1 ARG 187 HB3 0.43 -0.05 0.03 -0.04 1.80 2.17 2j4rB1 ARG 187 HG2 0.17 -0.05 0.02 -0.04 1.67 1.78 2j4rB1 ARG 187 HG3 0.17 -0.00 0.05 -0.04 1.67 1.85 2j4rB1 ARG 187 HD2 0.12 -0.06 -0.05 -0.04 3.22 3.19 2j4rB1 ARG 187 HD3 0.17 0.02 -0.26 -0.04 3.22 3.11 2j4rB1 PHE 188 H 0.16 0.55 -0.14 -0.55 8.34 8.35 2j4rB1 PHE 188 HA -1.83 -0.00 0.43 -0.75 4.62 2.46 2j4rB1 PHE 188 HB2 -0.36 0.01 0.05 -0.04 3.15 2.82 2j4rB1 PHE 188 HB3 -0.15 0.21 0.25 -0.04 3.06 3.32 2j4rB1 PHE 188 HD2 -0.92 0.06 -0.03 -0.04 7.28 6.34 2j4rB1 PHE 188 HE2 -0.49 -0.06 -0.11 -0.04 7.38 6.69 2j4rB1 PHE 188 HZ -0.03 0.09 -0.01 -0.04 7.32 7.33 2j4rB1 PHE 189 H 0.10 0.65 -0.03 -0.55 8.34 8.51 2j4rB1 PHE 189 HA -0.41 -0.02 0.35 -0.75 4.62 3.79 2j4rB1 PHE 189 HB2 0.05 0.14 0.12 -0.04 3.15 3.42 2j4rB1 PHE 189 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 2j4rB1 PHE 189 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 2j4rB1 PHE 189 HE2 0.02 0.05 -0.01 -0.04 7.38 7.39 2j4rB1 PHE 189 HZ -1.35 -0.01 -0.04 -0.04 7.32 5.89 2j4rB1 GLU 190 H 0.09 0.43 -0.34 -0.55 8.60 8.24 2j4rB1 GLU 190 HA 0.04 0.01 0.42 -0.75 4.29 4.02 2j4rB1 GLU 190 HB2 0.11 0.10 0.22 -0.04 2.09 2.48 2j4rB1 GLU 190 HB3 0.09 -0.05 -0.01 -0.04 1.99 1.98 2j4rB1 GLU 190 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 2j4rB1 GLU 190 HG3 0.10 0.09 0.07 -0.04 2.34 2.56 2j4rB1 PHE 191 H 0.03 0.62 -0.12 -0.55 8.34 8.32 2j4rB1 PHE 191 HA -0.01 -0.01 0.43 -0.75 4.62 4.28 2j4rB1 PHE 191 HB2 0.15 0.03 0.14 -0.04 3.15 3.42 2j4rB1 PHE 191 HB3 -0.45 0.21 0.19 -0.04 3.06 2.97 2j4rB1 PHE 191 HD2 -0.02 0.03 -0.09 -0.04 7.28 7.15 2j4rB1 PHE 191 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 2j4rB1 PHE 191 HZ 0.06 -0.00 -0.07 -0.04 7.32 7.26 2j4rB1 LEU 192 H -0.19 0.46 -0.27 -0.55 8.37 7.82 2j4rB1 LEU 192 HA -0.24 -0.03 0.39 -0.75 4.35 3.71 2j4rB1 LEU 192 HB2 -0.26 0.12 0.14 -0.04 1.64 1.60 2j4rB1 LEU 192 HB3 -0.11 -0.03 -0.08 -0.04 1.64 1.38 2j4rB1 LEU 192 HG -0.17 -0.06 -0.05 -0.04 1.64 1.33 2j4rB1 LEU 192 HD13 -0.36 0.04 -0.11 -0.04 0.93 0.45 2j4rB1 LEU 192 HD23 -0.61 -0.00 -0.20 -0.04 0.89 0.03 2j4rB1 GLU 193 H -0.08 0.54 -0.20 -0.55 8.60 8.31 2j4rB1 GLU 193 HA -0.07 0.01 0.44 -0.75 4.29 3.91 2j4rB1 GLU 193 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.06 2j4rB1 GLU 193 HB3 -0.03 0.16 0.19 -0.04 1.99 2.26 2j4rB1 GLU 193 HG2 -0.04 0.01 -0.12 -0.04 2.34 2.15 2j4rB1 GLU 193 HG3 -0.06 -0.04 -0.12 -0.04 2.34 2.07 2j4rB1 LYS 194 H -0.16 0.39 -0.27 -0.55 8.42 7.83 2j4rB1 LYS 194 HA -0.10 0.05 0.47 -0.75 4.32 3.98 2j4rB1 LYS 194 HB2 -0.07 -0.01 0.09 -0.04 1.87 1.84 2j4rB1 LYS 194 HB3 -0.23 0.14 0.21 -0.04 1.79 1.87 2j4rB1 LYS 194 HG2 -0.18 0.00 -0.26 -0.04 1.46 0.98 2j4rB1 LYS 194 HG3 -0.08 -0.03 -0.02 -0.04 1.46 1.30 2j4rB1 LYS 194 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2j4rB1 LYS 194 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 2j4rB1 LYS 194 HE2 0.09 -0.02 -0.02 -0.04 2.99 2.99 2j4rB1 LYS 194 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2j4rB1 GLU 195 H -0.40 0.52 -0.04 -0.55 8.60 8.14 2j4rB1 GLU 195 HA -0.20 0.06 0.42 -0.75 4.29 3.82 2j4rB1 GLU 195 HB2 -0.70 0.05 0.09 -0.04 2.09 1.49 2j4rB1 GLU 195 HB3 -0.31 0.05 0.04 -0.04 1.99 1.72 2j4rB1 GLU 195 HG2 -0.12 -0.08 -0.07 -0.04 2.34 2.03 2j4rB1 GLU 195 HG3 -0.11 -0.01 -0.04 -0.04 2.34 2.14 2j4rB1 LEU 196 H -0.16 0.47 -0.32 -0.55 8.37 7.81 2j4rB1 LEU 196 HA -0.15 0.02 0.44 -0.75 4.35 3.90 2j4rB1 LEU 196 HB2 -0.10 0.23 0.15 -0.04 1.64 1.88 2j4rB1 LEU 196 HB3 -0.09 -0.00 -0.13 -0.04 1.64 1.37 2j4rB1 LEU 196 HG -0.02 -0.03 -0.11 -0.04 1.64 1.44 2j4rB1 LEU 196 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.74 2j4rB1 LEU 196 HD23 0.01 0.01 -0.27 -0.04 0.89 0.60 2j4rB1 SER 197 H -0.12 0.45 -0.20 -0.55 8.46 8.04 2j4rB1 SER 197 HA -0.15 0.02 0.39 -0.75 4.49 4.00 2j4rB1 SER 197 HB2 -0.09 -0.03 0.07 -0.04 3.95 3.85 2j4rB1 SER 197 HB3 -0.10 0.03 0.14 -0.04 3.93 3.96 2j4rB1 LYS 198 H -0.11 0.21 -0.87 -0.55 8.42 7.10 2j4rB1 LYS 198 HA -0.07 0.03 0.40 -0.75 4.32 3.94 2j4rB1 LYS 198 HB2 -0.07 0.30 0.10 -0.04 1.87 2.15 2j4rB1 LYS 198 HB3 -0.04 -0.09 0.04 -0.04 1.79 1.66 2j4rB1 LYS 198 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.34 2j4rB1 LYS 198 HG3 -0.08 0.07 0.04 -0.04 1.46 1.45 2j4rB1 LYS 198 HD2 -0.07 0.02 0.09 -0.04 1.69 1.69 2j4rB1 LYS 198 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 2j4rB1 LYS 198 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2j4rB1 LYS 198 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2j4rB1 VAL 199 H -0.13 0.78 -0.18 -0.55 8.24 8.17 2j4rB1 VAL 199 HA 0.03 0.17 0.89 -0.75 4.13 4.48 2j4rB1 VAL 199 HB 0.19 -0.07 0.02 -0.04 2.12 2.22 2j4rB1 VAL 199 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.67 2j4rB1 VAL 199 HG23 -0.47 0.00 -0.12 -0.04 0.95 0.32 2j4rB1 LYS 200 H -0.19 0.14 -0.04 -0.55 8.42 7.77 2j4rB1 LYS 200 HA -0.88 -0.01 0.31 -0.75 4.32 2.98 2j4rB1 LYS 200 HB2 -0.28 -0.08 0.00 -0.04 1.87 1.48 2j4rB1 LYS 200 HB3 -0.21 0.08 0.10 -0.04 1.79 1.72 2j4rB1 LYS 200 HG2 -0.24 -0.04 -0.17 -0.04 1.46 0.96 2j4rB1 LYS 200 HG3 -0.42 0.11 0.05 -0.04 1.46 1.16 2j4rB1 LYS 200 HD2 -0.15 -0.02 0.00 -0.04 1.69 1.48 2j4rB1 LYS 200 HD3 -0.18 -0.01 0.02 -0.04 1.68 1.46 2j4rB1 LYS 200 HE2 -0.14 -0.05 0.08 -0.04 2.99 2.83 2j4rB1 LYS 200 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.81 2j4rB1 LYS 201 H -0.69 0.24 0.17 -0.55 8.42 7.59 2j4rB1 LYS 201 HA -0.18 -0.01 0.28 -0.75 4.32 3.66 2j4rB1 LYS 201 HB2 -0.19 -0.05 0.11 -0.04 1.87 1.70 2j4rB1 LYS 201 HB3 -0.26 0.31 0.19 -0.04 1.79 1.99 2j4rB1 LYS 201 HG2 -0.21 0.19 -0.30 -0.04 1.46 1.10 2j4rB1 LYS 201 HG3 0.05 -0.03 -0.39 -0.04 1.46 1.05 2j4rB1 LYS 201 HD2 -0.80 -0.01 -0.10 -0.04 1.69 0.73 2j4rB1 LYS 201 HD3 -2.25 -0.10 -0.14 -0.04 1.68 -0.85 2j4rB1 LYS 201 HE2 -0.10 0.21 -0.11 -0.04 2.99 2.95 2j4rB1 LYS 201 HE3 -0.21 -0.00 -0.03 -0.04 2.99 2.71 2j4rB1 PRO 202 HA 0.06 0.16 0.66 -0.51 4.44 4.80 2j4rB1 PRO 202 HB2 0.02 -0.00 0.01 -0.04 2.28 2.26 2j4rB1 PRO 202 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2j4rB1 PRO 202 HG2 -0.03 -0.00 0.13 -0.04 2.03 2.09 2j4rB1 PRO 202 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 2j4rB1 PRO 202 HD2 -0.09 0.10 0.21 -0.04 3.68 3.86 2j4rB1 PRO 202 HD3 -0.07 0.11 0.08 -0.04 3.65 3.73 2j4rB1 VAL 203 H 0.16 0.35 0.26 -0.55 8.24 8.46 2j4rB1 VAL 203 HA 0.14 0.07 0.73 -0.75 4.13 4.31 2j4rB1 VAL 203 HB 0.20 0.04 -0.08 -0.04 2.12 2.24 2j4rB1 VAL 203 HG13 0.47 0.03 -0.43 -0.04 0.97 1.00 2j4rB1 VAL 203 HG23 0.24 0.00 -0.22 -0.04 0.95 0.93 2j4rB1 ASP 204 H 0.09 0.59 0.32 -0.55 8.40 8.85 2j4rB1 ASP 204 HA 0.05 0.12 0.83 -0.75 4.63 4.88 2j4rB1 ASP 204 HB2 0.04 0.30 0.15 -0.04 2.71 3.16 2j4rB1 ASP 204 HB3 0.03 -0.06 -0.00 -0.04 2.70 2.63 2j4rB1 THR 205 H 0.06 0.43 0.22 -0.55 8.28 8.44 2j4rB1 THR 205 HA 0.02 0.15 0.99 -0.75 4.39 4.79 2j4rB1 THR 205 HB -0.00 -0.00 -0.00 -0.04 4.32 4.27 2j4rB1 THR 205 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 2j4rB1 ILE 206 H 0.00 0.24 0.22 -0.55 8.25 8.16 2j4rB1 ILE 206 HA -0.04 0.28 1.04 -0.75 4.18 4.70 2j4rB1 ILE 206 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 2j4rB1 ILE 206 HG12 -0.17 0.05 -0.12 -0.04 1.49 1.21 2j4rB1 ILE 206 HG13 0.00 -0.04 -0.19 -0.04 1.21 0.94 2j4rB1 ILE 206 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.70 2j4rB1 ILE 206 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 2j4rB1 VAL 207 H -0.04 0.71 0.35 -0.55 8.24 8.71 2j4rB1 VAL 207 HA -0.04 0.09 1.02 -0.75 4.13 4.45 2j4rB1 VAL 207 HB -0.04 -0.07 0.02 -0.04 2.12 1.99 2j4rB1 VAL 207 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 2j4rB1 VAL 207 HG23 -0.07 0.01 -0.34 -0.04 0.95 0.52 2j4rB1 GLY 208 H -0.04 0.66 0.33 -0.55 8.43 8.83 2j4rB1 GLY 208 HA2 0.12 0.18 1.13 -0.51 4.01 4.93 2j4rB1 GLY 208 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.83 2j4rB1 LEU 209 H 0.13 0.56 0.42 -0.55 8.37 8.93 2j4rB1 LEU 209 HA 0.02 0.19 0.76 -0.75 4.35 4.57 2j4rB1 LEU 209 HB2 0.08 0.01 0.04 -0.04 1.64 1.73 2j4rB1 LEU 209 HB3 0.07 0.07 -0.20 -0.04 1.64 1.54 2j4rB1 LEU 209 HG 0.05 0.05 -0.20 -0.04 1.64 1.50 2j4rB1 LEU 209 HD13 0.05 -0.06 -0.26 -0.04 0.93 0.62 2j4rB1 LEU 209 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 2j4rB1 GLY 210 H 0.05 0.26 0.13 -0.55 8.43 8.32 2j4rB1 GLY 210 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2j4rB1 GLY 210 HA3 0.08 0.38 0.99 -0.51 4.01 4.95 2j4rB1 GLY 211 H 0.02 0.14 0.18 -0.55 8.43 8.22 2j4rB1 GLY 211 HA2 -0.06 0.12 0.34 -0.51 4.01 3.90 2j4rB1 GLY 211 HA3 -0.01 0.02 0.35 -0.51 4.01 3.85 2j4rB1 THR 212 H 0.06 0.11 -0.08 -0.55 8.28 7.82 2j4rB1 THR 212 HA 0.01 0.08 0.34 -0.75 4.39 4.07 2j4rB1 THR 212 HB 0.23 -0.01 0.04 -0.04 4.32 4.54 2j4rB1 THR 212 HG23 0.15 0.03 -0.40 -0.04 1.22 0.95 2j4rB1 ILE 213 H 0.01 0.12 -0.29 -0.55 8.25 7.54 2j4rB1 ILE 213 HA -0.33 0.06 0.24 -0.75 4.18 3.39 2j4rB1 ILE 213 HB -0.66 -0.03 -0.08 -0.04 1.89 1.08 2j4rB1 ILE 213 HG12 -0.59 0.00 -0.16 -0.04 1.49 0.69 2j4rB1 ILE 213 HG13 -0.32 0.04 -0.14 -0.04 1.21 0.75 2j4rB1 ILE 213 HG23 -0.09 0.07 -0.39 -0.04 0.93 0.49 2j4rB1 ILE 213 HD13 -1.01 -0.00 -0.07 -0.04 0.88 -0.25 2j4rB1 THR 214 H -0.05 0.45 -0.27 -0.55 8.28 7.87 2j4rB1 THR 214 HA 0.03 0.12 0.44 -0.75 4.39 4.22 2j4rB1 THR 214 HB 0.09 -0.01 -0.06 -0.04 4.32 4.30 2j4rB1 THR 214 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.24 2j4rB1 THR 215 H -0.08 0.46 -0.16 -0.55 8.28 7.95 2j4rB1 THR 215 HA -0.05 0.10 0.57 -0.75 4.39 4.26 2j4rB1 THR 215 HB -0.08 0.07 0.17 -0.04 4.32 4.44 2j4rB1 THR 215 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.01 2j4rB1 LEU 216 H -0.17 0.60 -0.05 -0.55 8.37 8.21 2j4rB1 LEU 216 HA -0.53 0.01 0.36 -0.75 4.35 3.44 2j4rB1 LEU 216 HB2 -0.21 0.07 0.05 -0.04 1.64 1.51 2j4rB1 LEU 216 HB3 -0.24 0.13 0.00 -0.04 1.64 1.49 2j4rB1 LEU 216 HG -0.29 -0.00 -0.09 -0.04 1.64 1.22 2j4rB1 LEU 216 HD13 -0.43 -0.01 -0.02 -0.04 0.93 0.42 2j4rB1 LEU 216 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 2j4rB1 ALA 217 H -0.12 0.36 -0.35 -0.55 8.40 7.75 2j4rB1 ALA 217 HA -0.10 0.04 0.40 -0.75 4.34 3.92 2j4rB1 ALA 217 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 2j4rB1 ALA 218 H -0.05 0.25 -0.49 -0.55 8.40 7.56 2j4rB1 ALA 218 HA 0.07 0.08 0.47 -0.75 4.34 4.21 2j4rB1 ALA 218 HB3 0.11 0.10 0.15 -0.04 1.41 1.73 2j4rB1 LEU 219 H -0.32 0.57 -0.03 -0.55 8.37 8.04 2j4rB1 LEU 219 HA -0.25 -0.03 0.35 -0.75 4.35 3.67 2j4rB1 LEU 219 HB2 -1.00 0.10 0.18 -0.04 1.64 0.87 2j4rB1 LEU 219 HB3 -2.56 0.02 -0.04 -0.04 1.64 -0.98 2j4rB1 LEU 219 HG -0.93 -0.01 -0.03 -0.04 1.64 0.63 2j4rB1 LEU 219 HD13 -0.20 0.00 -0.13 -0.04 0.93 0.56 2j4rB1 LEU 219 HD23 -1.18 -0.01 -0.08 -0.04 0.89 -0.43 2j4rB1 GLU 220 H -0.60 0.52 -0.14 -0.55 8.60 7.83 2j4rB1 GLU 220 HA 0.28 -0.01 0.37 -0.75 4.29 4.17 2j4rB1 GLU 220 HB2 -0.27 -0.02 0.10 -0.04 2.09 1.85 2j4rB1 GLU 220 HB3 -0.64 0.09 0.09 -0.04 1.99 1.49 2j4rB1 GLU 220 HG2 -0.48 -0.06 -0.00 -0.04 2.34 1.76 2j4rB1 GLU 220 HG3 -1.05 0.06 -0.20 -0.04 2.34 1.11 2j4rB1 TYR 221 H -0.14 0.39 -0.34 -0.55 8.29 7.65 2j4rB1 TYR 221 HA 0.06 0.15 0.89 -0.75 4.56 4.91 2j4rB1 TYR 221 HB2 -0.01 0.13 0.13 -0.04 3.06 3.28 2j4rB1 TYR 221 HB3 0.01 -0.05 0.18 -0.04 2.98 3.09 2j4rB1 TYR 221 HD2 0.00 0.12 0.07 -0.04 7.15 7.29 2j4rB1 TYR 221 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.80 2j4rB1 ASN 222 H 0.08 0.34 -0.43 -0.55 8.53 7.98 2j4rB1 ASN 222 HA 0.13 0.00 0.29 -0.75 4.76 4.42 2j4rB1 ASN 222 HB2 0.12 0.06 -0.02 -0.04 2.88 3.00 2j4rB1 ASN 222 HB3 0.12 -0.11 0.13 -0.04 2.79 2.90 2j4rB1 ASN 222 HD21 0.23 -0.03 0.03 -0.04 7.03 7.22 2j4rB1 ASN 222 HD22 0.18 -0.08 0.04 -0.04 7.74 7.84 2j4rB1 VAL 223 H 0.10 0.40 -0.12 -0.55 8.24 8.07 2j4rB1 VAL 223 HA 0.06 0.14 0.71 -0.75 4.13 4.28 2j4rB1 VAL 223 HB 0.04 -0.10 0.12 -0.04 2.12 2.14 2j4rB1 VAL 223 HG13 -0.09 0.00 -0.13 -0.04 0.97 0.71 2j4rB1 VAL 223 HG23 0.06 0.05 -0.15 -0.04 0.95 0.86 2j4rB1 TYR 224 H 0.16 0.20 -0.09 -0.55 8.29 8.01 2j4rB1 TYR 224 HA 0.08 0.11 0.65 -0.75 4.56 4.65 2j4rB1 TYR 224 HB2 0.06 -0.03 -0.02 -0.04 3.06 3.03 2j4rB1 TYR 224 HB3 0.05 0.05 0.11 -0.04 2.98 3.15 2j4rB1 TYR 224 HD2 0.06 -0.01 -0.10 -0.04 7.15 7.05 2j4rB1 TYR 224 HE2 0.04 0.05 -0.18 -0.04 6.85 6.72 2j4rB1 PRO 225 HA -0.60 0.01 0.47 -0.51 4.44 3.81 2j4rB1 PRO 225 HB2 -0.12 0.05 0.02 -0.04 2.28 2.19 2j4rB1 PRO 225 HB3 -0.17 0.01 0.09 -0.04 2.02 1.90 2j4rB1 PRO 225 HG2 -0.05 0.04 0.07 -0.04 2.03 2.04 2j4rB1 PRO 225 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2j4rB1 PRO 225 HD2 0.06 -0.02 0.14 -0.04 3.68 3.82 2j4rB1 PRO 225 HD3 0.14 0.11 0.13 -0.04 3.65 3.99 2j4rB1 TYR 226 H -0.10 0.07 0.22 -0.55 8.29 7.92 2j4rB1 TYR 226 HA -0.07 0.07 0.16 -0.75 4.56 3.97 2j4rB1 TYR 226 HB2 -0.07 0.07 0.11 -0.04 3.06 3.13 2j4rB1 TYR 226 HB3 -0.07 -0.09 0.08 -0.04 2.98 2.86 2j4rB1 TYR 226 HD2 -0.02 0.04 -0.15 -0.04 7.15 6.98 2j4rB1 TYR 226 HE2 -0.00 0.06 -0.11 -0.04 6.85 6.76 2j4rB1 ASP 227 H -0.49 0.25 0.07 -0.55 8.40 7.69 2j4rB1 ASP 227 HA -0.17 0.20 0.86 -0.75 4.63 4.78 2j4rB1 ASP 227 HB2 -0.11 0.16 -0.08 -0.04 2.71 2.64 2j4rB1 ASP 227 HB3 -0.16 -0.01 0.10 -0.04 2.70 2.58 2j4rB1 PRO 228 HA -0.17 0.06 0.42 -0.51 4.44 4.25 2j4rB1 PRO 228 HB2 0.02 0.06 0.04 -0.04 2.28 2.37 2j4rB1 PRO 228 HB3 0.09 -0.00 0.06 -0.04 2.02 2.12 2j4rB1 PRO 228 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 2j4rB1 PRO 228 HG3 0.16 0.03 0.00 -0.04 2.03 2.18 2j4rB1 PRO 228 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 2j4rB1 PRO 228 HD3 -0.05 0.29 0.14 -0.04 3.65 3.98 2j4rB1 GLN 229 H -0.07 0.15 -0.16 -0.55 8.47 7.85 2j4rB1 GLN 229 HA -0.00 0.14 0.48 -0.75 4.36 4.22 2j4rB1 GLN 229 HB2 -0.04 0.01 -0.01 -0.04 2.15 2.07 2j4rB1 GLN 229 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 2j4rB1 GLN 229 HG2 0.00 0.00 0.00 -0.04 2.40 2.37 2j4rB1 GLN 229 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.32 2j4rB1 GLN 229 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 2j4rB1 GLN 229 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 2j4rB1 LYS 230 H -0.14 0.28 -0.46 -0.55 8.42 7.54 2j4rB1 LYS 230 HA -0.08 0.21 0.75 -0.75 4.32 4.44 2j4rB1 LYS 230 HB2 -0.12 0.03 0.03 -0.04 1.87 1.77 2j4rB1 LYS 230 HB3 -0.06 0.06 0.14 -0.04 1.79 1.89 2j4rB1 LYS 230 HG2 -0.06 0.03 -0.12 -0.04 1.46 1.28 2j4rB1 LYS 230 HG3 -0.08 -0.11 -0.06 -0.04 1.46 1.16 2j4rB1 LYS 230 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2j4rB1 LYS 230 HD3 -0.03 0.05 0.02 -0.04 1.68 1.67 2j4rB1 LYS 230 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2j4rB1 LYS 230 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2j4rB1 VAL 231 H -0.08 0.14 -0.38 -0.55 8.24 7.37 2j4rB1 VAL 231 HA -0.03 0.20 0.84 -0.75 4.13 4.39 2j4rB1 VAL 231 HB -0.14 -0.02 0.06 -0.04 2.12 1.97 2j4rB1 VAL 231 HG13 0.15 -0.04 -0.21 -0.04 0.97 0.83 2j4rB1 VAL 231 HG23 -0.09 -0.00 -0.27 -0.04 0.95 0.56 2j4rB1 HIS 232 H 0.07 0.65 0.28 -0.55 8.41 8.87 2j4rB1 HIS 232 HA -0.02 0.02 0.44 -0.75 4.63 4.31 2j4rB1 HIS 232 HB2 0.02 -0.12 0.16 -0.04 3.26 3.28 2j4rB1 HIS 232 HB3 -0.06 0.07 0.14 -0.04 3.20 3.31 2j4rB1 HIS 232 HD2 -0.20 0.05 -0.05 -0.04 6.97 6.73 2j4rB1 HIS 232 HE1 -0.20 -0.01 0.03 -0.04 7.75 7.53 2j4rB1 GLY 233 H -0.42 0.54 0.40 -0.55 8.43 8.40 2j4rB1 GLY 233 HA2 -0.33 -0.01 0.38 -0.51 4.01 3.54 2j4rB1 GLY 233 HA3 -0.27 0.12 0.63 -0.51 4.01 3.98 2j4rB1 LYS 234 H -0.12 0.29 0.01 -0.55 8.42 8.04 2j4rB1 LYS 234 HA -0.15 0.13 0.74 -0.75 4.32 4.29 2j4rB1 LYS 234 HB2 -0.05 0.15 0.13 -0.04 1.87 2.07 2j4rB1 LYS 234 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 2j4rB1 LYS 234 HG2 -0.21 0.01 -0.31 -0.04 1.46 0.91 2j4rB1 LYS 234 HG3 -0.28 0.10 -0.01 -0.04 1.46 1.23 2j4rB1 LYS 234 HD2 -1.43 -0.02 0.06 -0.04 1.69 0.25 2j4rB1 LYS 234 HD3 -0.39 -0.07 0.09 -0.04 1.68 1.27 2j4rB1 LYS 234 HE2 -0.49 -0.07 0.01 -0.04 2.99 2.40 2j4rB1 LYS 234 HE3 -0.29 0.00 -0.07 -0.04 2.99 2.60 2j4rB1 VAL 235 H -0.03 0.13 0.21 -0.55 8.24 8.00 2j4rB1 VAL 235 HA -0.01 0.28 1.02 -0.75 4.13 4.66 2j4rB1 VAL 235 HB 0.03 -0.04 0.05 -0.04 2.12 2.11 2j4rB1 VAL 235 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 2j4rB1 VAL 235 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.85 2j4rB1 LEU 236 H 0.02 0.40 0.22 -0.55 8.37 8.47 2j4rB1 LEU 236 HA 0.06 0.06 0.72 -0.75 4.35 4.44 2j4rB1 LEU 236 HB2 -0.02 0.03 -0.31 -0.04 1.64 1.29 2j4rB1 LEU 236 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 2j4rB1 LEU 236 HG -0.04 -0.05 -0.09 -0.04 1.64 1.42 2j4rB1 LEU 236 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2j4rB1 LEU 236 HD23 -0.13 -0.02 -0.18 -0.04 0.89 0.52 2j4rB1 THR 237 H 0.06 0.11 0.14 -0.55 8.28 8.04 2j4rB1 THR 237 HA 0.07 0.33 0.89 -0.75 4.39 4.93 2j4rB1 THR 237 HB 0.09 0.03 0.24 -0.04 4.32 4.65 2j4rB1 THR 237 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 2j4rB1 TYR 238 H 0.19 0.58 0.33 -0.55 8.29 8.84 2j4rB1 TYR 238 HA 0.04 0.10 0.41 -0.75 4.56 4.36 2j4rB1 TYR 238 HB2 0.03 0.17 0.19 -0.04 3.06 3.40 2j4rB1 TYR 238 HB3 0.02 -0.08 0.20 -0.04 2.98 3.08 2j4rB1 TYR 238 HD2 0.01 0.02 -0.14 -0.04 7.15 7.00 2j4rB1 TYR 238 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.79 2j4rB1 GLY 239 H 0.19 0.14 -0.04 -0.55 8.43 8.17 2j4rB1 GLY 239 HA2 0.13 0.08 0.36 -0.51 4.01 4.07 2j4rB1 GLY 239 HA3 0.10 0.09 0.28 -0.51 4.01 3.96 2j4rB1 GLN 240 H 0.05 0.05 -0.26 -0.55 8.47 7.76 2j4rB1 GLN 240 HA 0.04 0.08 0.38 -0.75 4.36 4.11 2j4rB1 GLN 240 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 2j4rB1 GLN 240 HB3 0.08 0.08 0.02 -0.04 2.02 2.16 2j4rB1 GLN 240 HG2 0.04 0.07 0.04 -0.04 2.40 2.52 2j4rB1 GLN 240 HG3 0.05 -0.12 0.08 -0.04 2.39 2.37 2j4rB1 GLN 240 HE21 0.13 0.10 0.02 -0.04 6.97 7.18 2j4rB1 GLN 240 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 2j4rB1 ILE 241 H -0.00 0.53 -0.23 -0.55 8.25 8.01 2j4rB1 ILE 241 HA 0.10 0.02 0.41 -0.75 4.18 3.95 2j4rB1 ILE 241 HB -0.11 0.13 0.07 -0.04 1.89 1.93 2j4rB1 ILE 241 HG12 -0.03 -0.06 -0.10 -0.04 1.49 1.26 2j4rB1 ILE 241 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 2j4rB1 ILE 241 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 2j4rB1 ILE 241 HD13 -0.01 0.00 -0.22 -0.04 0.88 0.61 2j4rB1 LYS 242 H -0.16 0.82 -0.00 -0.55 8.42 8.52 2j4rB1 LYS 242 HA -0.05 -0.01 0.36 -0.75 4.32 3.87 2j4rB1 LYS 242 HB2 -0.34 0.04 0.06 -0.04 1.87 1.59 2j4rB1 LYS 242 HB3 -0.02 0.05 0.14 -0.04 1.79 1.92 2j4rB1 LYS 242 HG2 0.06 -0.00 -0.16 -0.04 1.46 1.32 2j4rB1 LYS 242 HG3 0.04 -0.05 0.02 -0.04 1.46 1.42 2j4rB1 LYS 242 HD2 0.22 0.01 -0.03 -0.04 1.69 1.84 2j4rB1 LYS 242 HD3 0.25 -0.02 -0.05 -0.04 1.68 1.83 2j4rB1 LYS 242 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.97 2j4rB1 LYS 242 HE3 0.11 0.00 -0.04 -0.04 2.99 3.03 2j4rB1 LYS 243 H -0.01 0.67 -0.20 -0.55 8.42 8.33 2j4rB1 LYS 243 HA -0.07 -0.02 0.36 -0.75 4.32 3.84 2j4rB1 LYS 243 HB2 -0.10 -0.00 0.11 -0.04 1.87 1.83 2j4rB1 LYS 243 HB3 -0.13 0.26 0.22 -0.04 1.79 2.10 2j4rB1 LYS 243 HG2 -0.65 -0.02 -0.34 -0.04 1.46 0.41 2j4rB1 LYS 243 HG3 -0.29 -0.04 -0.03 -0.04 1.46 1.06 2j4rB1 LYS 243 HD2 -0.23 -0.04 -0.00 -0.04 1.69 1.38 2j4rB1 LYS 243 HD3 -0.39 0.06 0.05 -0.04 1.68 1.36 2j4rB1 LYS 243 HE2 -1.50 -0.02 -0.08 -0.04 2.99 1.35 2j4rB1 LYS 243 HE3 -0.48 -0.02 -0.04 -0.04 2.99 2.41 2j4rB1 TRP 244 H 0.07 0.48 -0.05 -0.55 7.97 7.93 2j4rB1 TRP 244 HA -0.18 0.01 0.40 -0.75 4.62 4.09 2j4rB1 TRP 244 HB2 -0.22 0.09 0.08 -0.04 3.23 3.14 2j4rB1 TRP 244 HB3 -0.57 -0.06 0.02 -0.04 3.23 2.58 2j4rB1 TRP 244 HD1 -0.16 0.26 0.05 -0.04 7.22 7.33 2j4rB1 TRP 244 HE1 -0.17 0.00 -0.00 -0.04 10.20 9.99 2j4rB1 TRP 244 HE3 -0.74 -0.04 -0.01 -0.04 7.59 6.75 2j4rB1 TRP 244 HZ2 -0.07 0.16 -0.27 -0.04 7.44 7.22 2j4rB1 TRP 244 HZ3 -0.83 0.01 -0.06 -0.04 7.13 6.21 2j4rB1 TRP 244 HH2 0.11 0.06 -0.07 -0.04 7.19 7.25 2j4rB1 PHE 245 H 0.23 0.45 -0.49 -0.55 8.34 7.98 2j4rB1 PHE 245 HA 0.06 -0.02 0.43 -0.75 4.62 4.34 2j4rB1 PHE 245 HB2 0.08 0.05 0.02 -0.04 3.15 3.26 2j4rB1 PHE 245 HB3 0.06 0.16 0.17 -0.04 3.06 3.41 2j4rB1 PHE 245 HD2 0.15 -0.00 -0.17 -0.04 7.28 7.22 2j4rB1 PHE 245 HE2 0.21 -0.00 -0.08 -0.04 7.38 7.47 2j4rB1 PHE 245 HZ 0.05 -0.03 -0.07 -0.04 7.32 7.23 2j4rB1 ASP 246 H 0.18 0.70 0.06 -0.55 8.40 8.80 2j4rB1 ASP 246 HA 0.08 -0.02 0.34 -0.75 4.63 4.27 2j4rB1 ASP 246 HB2 0.02 0.13 0.15 -0.04 2.71 2.96 2j4rB1 ASP 246 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.65 2j4rB1 THR 247 H -0.01 0.56 -0.20 -0.55 8.28 8.08 2j4rB1 THR 247 HA 0.03 0.00 0.36 -0.75 4.39 4.03 2j4rB1 THR 247 HB 0.09 0.06 0.15 -0.04 4.32 4.58 2j4rB1 THR 247 HG23 0.22 -0.01 -0.13 -0.04 1.22 1.25 2j4rB1 PHE 248 H 0.25 0.64 -0.06 -0.55 8.34 8.62 2j4rB1 PHE 248 HA -0.03 0.01 0.42 -0.75 4.62 4.26 2j4rB1 PHE 248 HB2 -0.08 0.16 0.15 -0.04 3.15 3.34 2j4rB1 PHE 248 HB3 -0.11 -0.08 0.01 -0.04 3.06 2.84 2j4rB1 PHE 248 HD2 0.00 -0.09 -0.13 -0.04 7.28 7.02 2j4rB1 PHE 248 HE2 -0.29 -0.03 -0.09 -0.04 7.38 6.93 2j4rB1 PHE 248 HZ -0.58 -0.01 -0.08 -0.04 7.32 6.61 2j4rB1 LYS 249 H -0.14 0.49 -0.34 -0.55 8.42 7.88 2j4rB1 LYS 249 HA -0.27 0.04 0.58 -0.75 4.32 3.92 2j4rB1 LYS 249 HB2 -0.28 -0.08 0.06 -0.04 1.87 1.53 2j4rB1 LYS 249 HB3 -0.68 0.00 0.04 -0.04 1.79 1.11 2j4rB1 LYS 249 HG2 -0.11 0.25 0.16 -0.04 1.46 1.72 2j4rB1 LYS 249 HG3 -0.07 -0.01 -0.27 -0.04 1.46 1.07 2j4rB1 LYS 249 HD2 0.06 -0.07 -0.08 -0.04 1.69 1.56 2j4rB1 LYS 249 HD3 0.06 -0.04 -0.15 -0.04 1.68 1.51 2j4rB1 LYS 249 HE2 0.09 -0.01 0.02 -0.04 2.99 3.05 2j4rB1 LYS 249 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 2j4rB1 GLU 250 H -0.04 0.39 -0.24 -0.55 8.60 8.16 2j4rB1 GLU 250 HA -0.04 0.01 0.54 -0.75 4.29 4.04 2j4rB1 GLU 250 HB2 -0.00 0.13 0.14 -0.04 2.09 2.32 2j4rB1 GLU 250 HB3 -0.01 -0.12 0.05 -0.04 1.99 1.87 2j4rB1 GLU 250 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.19 2j4rB1 GLU 250 HG3 -0.01 0.62 0.19 -0.04 2.34 3.10 2j4rB1 ILE 251 H -0.05 0.22 -0.13 -0.55 8.25 7.74 2j4rB1 ILE 251 HA -0.05 0.19 0.95 -0.75 4.18 4.52 2j4rB1 ILE 251 HB -0.06 -0.08 0.08 -0.04 1.89 1.79 2j4rB1 ILE 251 HG12 -0.03 0.15 0.05 -0.04 1.49 1.61 2j4rB1 ILE 251 HG13 -0.16 0.08 -0.11 -0.04 1.21 0.98 2j4rB1 ILE 251 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2j4rB1 ILE 251 HD13 -0.06 -0.05 -0.18 -0.04 0.88 0.55 2j4rB1 PRO 252 HA -0.08 0.15 0.31 -0.51 4.44 4.32 2j4rB1 PRO 252 HB2 -0.05 -0.24 0.02 -0.04 2.28 1.97 2j4rB1 PRO 252 HB3 -0.04 0.15 0.09 -0.04 2.02 2.17 2j4rB1 PRO 252 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 2j4rB1 PRO 252 HG3 -0.04 0.20 0.11 -0.04 2.03 2.26 2j4rB1 PRO 252 HD2 -0.05 -0.03 0.19 -0.04 3.68 3.75 2j4rB1 PRO 252 HD3 -0.04 0.23 0.27 -0.04 3.65 4.06 2j4rB1 SER 253 H -0.06 0.17 0.12 -0.55 8.46 8.14 2j4rB1 SER 253 HA -0.10 0.23 0.37 -0.75 4.49 4.24 2j4rB1 SER 253 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 2j4rB1 SER 253 HB3 -0.03 -0.06 -0.23 -0.04 3.93 3.57 2j4rB1 GLU 254 H -0.04 0.08 -0.15 -0.55 8.60 7.94 2j4rB1 GLU 254 HA -0.03 0.06 0.31 -0.75 4.29 3.87 2j4rB1 GLU 254 HB2 -0.04 0.03 -0.01 -0.04 2.09 2.03 2j4rB1 GLU 254 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 2j4rB1 GLU 254 HG2 -0.03 -0.08 0.07 -0.04 2.34 2.26 2j4rB1 GLU 254 HG3 -0.02 0.08 0.04 -0.04 2.34 2.39 2j4rB1 GLU 255 H -0.06 0.15 -0.34 -0.55 8.60 7.80 2j4rB1 GLU 255 HA -0.05 0.06 0.49 -0.75 4.29 4.04 2j4rB1 GLU 255 HB2 -0.06 0.12 0.06 -0.04 2.09 2.17 2j4rB1 GLU 255 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 2j4rB1 GLU 255 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 2j4rB1 GLU 255 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 2j4rB1 ARG 256 H -0.12 0.38 -0.24 -0.55 8.46 7.92 2j4rB1 ARG 256 HA -0.17 0.00 0.31 -0.75 4.34 3.73 2j4rB1 ARG 256 HB2 -0.18 0.09 0.26 -0.04 1.90 2.02 2j4rB1 ARG 256 HB3 -0.47 -0.07 -0.00 -0.04 1.80 1.22 2j4rB1 ARG 256 HG2 -0.96 -0.07 0.00 -0.04 1.67 0.60 2j4rB1 ARG 256 HG3 -0.29 0.26 -0.04 -0.04 1.67 1.56 2j4rB1 ARG 256 HD2 -0.16 -0.06 0.05 -0.04 3.22 3.01 2j4rB1 ARG 256 HD3 -0.27 -0.11 0.03 -0.04 3.22 2.83 2j4rB1 SER 257 H -0.04 0.43 0.02 -0.55 8.46 8.32 2j4rB1 SER 257 HA 0.06 0.16 0.52 -0.75 4.49 4.48 2j4rB1 SER 257 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 2j4rB1 SER 257 HB3 0.01 -0.05 0.18 -0.04 3.93 4.03 2j4rB1 LYS 258 H -0.02 0.22 -0.37 -0.55 8.42 7.69 2j4rB1 LYS 258 HA -0.03 -0.02 0.36 -0.75 4.32 3.88 2j4rB1 LYS 258 HB2 -0.03 0.23 0.22 -0.04 1.87 2.24 2j4rB1 LYS 258 HB3 -0.05 -0.05 0.23 -0.04 1.79 1.88 2j4rB1 LYS 258 HG2 -0.05 -0.00 -0.14 -0.04 1.46 1.22 2j4rB1 LYS 258 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.34 2j4rB1 LYS 258 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 2j4rB1 LYS 258 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2j4rB1 LYS 258 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 2j4rB1 LYS 258 HE3 -0.03 0.27 -0.03 -0.04 2.99 3.16 2j4rB1 ARG 259 H -0.06 0.94 0.11 -0.55 8.46 8.89 2j4rB1 ARG 259 HA -0.21 -0.04 0.40 -0.75 4.34 3.73 2j4rB1 ARG 259 HB2 -0.17 -0.11 0.10 -0.04 1.90 1.68 2j4rB1 ARG 259 HB3 -0.16 0.13 0.08 -0.04 1.80 1.81 2j4rB1 ARG 259 HG2 -0.37 -0.05 -0.05 -0.04 1.67 1.16 2j4rB1 ARG 259 HG3 -1.71 -0.00 -0.25 -0.04 1.67 -0.33 2j4rB1 ARG 259 HD2 -0.32 0.04 0.17 -0.04 3.22 3.07 2j4rB1 ARG 259 HD3 -0.22 -0.04 0.03 -0.04 3.22 2.95 2j4rB1 PHE 260 H 0.10 0.50 -0.37 -0.55 8.34 8.02 2j4rB1 PHE 260 HA 0.04 0.11 1.07 -0.75 4.62 5.09 2j4rB1 PHE 260 HB2 0.10 0.11 0.05 -0.04 3.15 3.38 2j4rB1 PHE 260 HB3 0.11 -0.18 -0.03 -0.04 3.06 2.92 2j4rB1 PHE 260 HD2 0.11 0.13 0.02 -0.04 7.28 7.50 2j4rB1 PHE 260 HE2 0.29 -0.01 -0.08 -0.04 7.38 7.55 2j4rB1 PHE 260 HZ 0.27 -0.02 -0.08 -0.04 7.32 7.45 2j4rB1 ARG 261 H 0.04 0.12 0.13 -0.55 8.46 8.20 2j4rB1 ARG 261 HA -0.12 0.19 0.43 -0.75 4.34 4.08 2j4rB1 ARG 261 HB2 -0.66 -0.02 -0.04 -0.04 1.90 1.13 2j4rB1 ARG 261 HB3 -0.77 0.01 0.05 -0.04 1.80 1.05 2j4rB1 ARG 261 HG2 -0.21 0.07 0.05 -0.04 1.67 1.55 2j4rB1 ARG 261 HG3 -0.04 -0.05 0.20 -0.04 1.67 1.73 2j4rB1 ARG 261 HD2 -0.00 0.05 0.02 -0.04 3.22 3.25 2j4rB1 ARG 261 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 2j4rB1 GLN 262 H 0.19 0.08 -0.06 -0.55 8.47 8.13 2j4rB1 GLN 262 HA 0.31 0.11 0.42 -0.75 4.36 4.44 2j4rB1 GLN 262 HB2 0.11 -0.05 0.14 -0.04 2.15 2.31 2j4rB1 GLN 262 HB3 0.27 0.14 0.09 -0.04 2.02 2.48 2j4rB1 GLN 262 HG2 0.12 -0.02 -0.12 -0.04 2.40 2.35 2j4rB1 GLN 262 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.22 2j4rB1 GLN 262 HE21 0.17 -0.04 -0.30 -0.04 6.97 6.76 2j4rB1 GLN 262 HE22 0.11 0.07 -0.42 -0.04 7.69 7.40 2j4rB1 VAL 263 H 0.15 0.36 -0.91 -0.55 8.24 7.29 2j4rB1 VAL 263 HA 0.08 0.00 0.85 -0.75 4.13 4.31 2j4rB1 VAL 263 HB 0.16 0.30 0.08 -0.04 2.12 2.61 2j4rB1 VAL 263 HG13 0.06 0.02 -0.23 -0.04 0.97 0.78 2j4rB1 VAL 263 HG23 0.19 -0.04 -0.20 -0.04 0.95 0.86 2j4rB1 GLU 264 H 0.05 0.07 0.01 -0.55 8.60 8.18 2j4rB1 GLU 264 HA 0.05 0.20 0.34 -0.75 4.29 4.12 2j4rB1 GLU 264 HB2 0.03 0.16 0.12 -0.04 2.09 2.36 2j4rB1 GLU 264 HB3 0.02 -0.09 0.12 -0.04 1.99 1.99 2j4rB1 GLU 264 HG2 0.01 0.10 0.11 -0.04 2.34 2.53 2j4rB1 GLU 264 HG3 0.02 -0.70 0.26 -0.04 2.34 1.88 2j4rB1 ASP 265 H 0.02 0.03 0.19 -0.55 8.40 8.09 2j4rB1 ASP 265 HA 0.01 0.33 0.99 -0.75 4.63 5.21 2j4rB1 ASP 265 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 2j4rB1 ASP 265 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 2j4rB1 ARG 266 H 0.01 0.00 0.13 -0.55 8.46 8.06 2j4rB1 ARG 266 HA 0.01 0.22 0.60 -0.75 4.34 4.41 2j4rB1 ARG 266 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 2j4rB1 ARG 266 HB3 0.01 -0.05 0.10 -0.04 1.80 1.81 2j4rB1 ARG 266 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.50 2j4rB1 ARG 266 HG3 0.01 0.06 0.05 -0.04 1.67 1.75 2j4rB1 ARG 266 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2j4rB1 ARG 266 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2j4rB1 ARG 267 H 0.02 0.06 -0.08 -0.55 8.46 7.91 2j4rB1 ARG 267 HA 0.03 0.08 0.39 -0.75 4.34 4.08 2j4rB1 ARG 267 HB2 0.03 0.04 -0.05 -0.04 1.90 1.88 2j4rB1 ARG 267 HB3 0.04 0.05 -0.06 -0.04 1.80 1.79 2j4rB1 ARG 267 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.58 2j4rB1 ARG 267 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 2j4rB1 ARG 267 HD2 -0.01 0.10 -0.04 -0.04 3.22 3.23 2j4rB1 ARG 267 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.07 2j4rB1 ALA 268 H 0.02 -0.05 -0.90 -0.55 8.40 6.93 2j4rB1 ALA 268 HA 0.03 0.11 0.14 -0.75 4.34 3.86 2j4rB1 ALA 268 HB3 -0.00 0.13 -0.00 -0.04 1.41 1.50 2j4rB1 LYS 269 H 0.02 0.17 -0.36 -0.55 8.42 7.69 2j4rB1 LYS 269 HA -0.00 0.18 0.71 -0.75 4.32 4.45 2j4rB1 LYS 269 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 2j4rB1 LYS 269 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 2j4rB1 LYS 269 HG2 0.06 -0.00 -0.18 -0.04 1.46 1.29 2j4rB1 LYS 269 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 2j4rB1 LYS 269 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2j4rB1 LYS 269 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.61 2j4rB1 LYS 269 HE2 0.08 0.00 -0.09 -0.04 2.99 2.94 2j4rB1 LYS 269 HE3 0.04 0.03 -0.09 -0.04 2.99 2.92 2j4rB1 VAL 270 H 0.05 0.13 -0.01 -0.55 8.24 7.86 2j4rB1 VAL 270 HA 0.10 0.12 0.50 -0.75 4.13 4.09 2j4rB1 VAL 270 HB 0.07 -0.01 0.05 -0.04 2.12 2.19 2j4rB1 VAL 270 HG13 0.05 0.00 0.05 -0.04 0.97 1.03 2j4rB1 VAL 270 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 2j4rB1 ILE 271 H 0.08 0.54 -0.57 -0.55 8.25 7.75 2j4rB1 ILE 271 HA 0.09 -0.13 0.27 -0.75 4.18 3.66 2j4rB1 ILE 271 HB 0.10 0.04 -0.17 -0.04 1.89 1.82 2j4rB1 ILE 271 HG12 0.19 0.07 -0.14 -0.04 1.49 1.57 2j4rB1 ILE 271 HG13 0.10 0.00 -0.19 -0.04 1.21 1.08 2j4rB1 ILE 271 HG23 0.21 0.08 -0.16 -0.04 0.93 1.02 2j4rB1 ILE 271 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2j4rB1 LEU 272 H 0.09 0.35 -0.37 -0.55 8.37 7.89 2j4rB1 LEU 272 HA 0.11 0.09 0.38 -0.75 4.35 4.18 2j4rB1 LEU 272 HB2 -0.06 0.13 0.04 -0.04 1.64 1.72 2j4rB1 LEU 272 HB3 -0.05 -0.00 0.07 -0.04 1.64 1.62 2j4rB1 LEU 272 HG -0.19 -0.10 -0.19 -0.04 1.64 1.12 2j4rB1 LEU 272 HD13 -0.58 0.01 -0.10 -0.04 0.93 0.22 2j4rB1 LEU 272 HD23 -0.68 0.03 -0.02 -0.04 0.89 0.17 2j4rB1 ALA 273 H 0.19 0.24 -0.08 -0.55 8.40 8.21 2j4rB1 ALA 273 HA 0.13 0.08 0.33 -0.75 4.34 4.14 2j4rB1 ALA 273 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 2j4rB1 GLY 274 H 0.16 0.38 -0.18 -0.55 8.43 8.25 2j4rB1 GLY 274 HA2 0.12 -0.00 0.30 -0.51 4.01 3.92 2j4rB1 GLY 274 HA3 0.17 0.00 0.24 -0.51 4.01 3.91 2j4rB1 ILE 275 H 0.23 0.43 -0.30 -0.55 8.25 8.06 2j4rB1 ILE 275 HA 0.31 -0.02 0.34 -0.75 4.18 4.05 2j4rB1 ILE 275 HB 0.33 0.15 0.10 -0.04 1.89 2.43 2j4rB1 ILE 275 HG12 0.03 -0.09 -0.06 -0.04 1.49 1.34 2j4rB1 ILE 275 HG13 0.10 0.21 0.07 -0.04 1.21 1.56 2j4rB1 ILE 275 HG23 0.27 -0.02 -0.18 -0.04 0.93 0.96 2j4rB1 ILE 275 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.56 2j4rB1 GLY 276 H 0.41 0.63 -0.16 -0.55 8.43 8.77 2j4rB1 GLY 276 HA2 0.20 0.00 0.32 -0.51 4.01 4.02 2j4rB1 GLY 276 HA3 0.50 0.05 0.26 -0.51 4.01 4.31 2j4rB1 ILE 277 H 0.23 0.55 -0.27 -0.55 8.25 8.21 2j4rB1 ILE 277 HA 0.02 -0.00 0.35 -0.75 4.18 3.79 2j4rB1 ILE 277 HB -0.15 0.21 0.15 -0.04 1.89 2.06 2j4rB1 ILE 277 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 2j4rB1 ILE 277 HG13 0.17 0.36 -0.06 -0.04 1.21 1.64 2j4rB1 ILE 277 HG23 -0.24 -0.02 -0.16 -0.04 0.93 0.48 2j4rB1 ILE 277 HD13 0.03 -0.05 -0.19 -0.04 0.88 0.63 2j4rB1 PHE 278 H 0.10 0.43 -0.12 -0.55 8.34 8.20 2j4rB1 PHE 278 HA 0.07 -0.02 0.26 -0.75 4.62 4.18 2j4rB1 PHE 278 HB2 0.04 0.13 0.06 -0.04 3.15 3.34 2j4rB1 PHE 278 HB3 0.02 -0.01 -0.03 -0.04 3.06 3.00 2j4rB1 PHE 278 HD2 0.02 0.09 -0.04 -0.04 7.28 7.31 2j4rB1 PHE 278 HE2 -0.02 -0.07 0.01 -0.04 7.38 7.26 2j4rB1 PHE 278 HZ -0.03 0.06 0.08 -0.04 7.32 7.38 2j4rB1 LEU 279 H 0.16 0.37 -0.61 -0.55 8.37 7.74 2j4rB1 LEU 279 HA -0.04 0.01 0.42 -0.75 4.35 3.98 2j4rB1 LEU 279 HB2 0.00 0.12 0.05 -0.04 1.64 1.77 2j4rB1 LEU 279 HB3 0.02 0.06 0.07 -0.04 1.64 1.74 2j4rB1 LEU 279 HG -0.31 -0.02 -0.07 -0.04 1.64 1.20 2j4rB1 LEU 279 HD13 -0.76 -0.02 -0.01 -0.04 0.93 0.10 2j4rB1 LEU 279 HD23 -0.31 -0.01 -0.12 -0.04 0.89 0.41 2j4rB1 LYS 280 H 0.14 0.57 0.05 -0.55 8.42 8.63 2j4rB1 LYS 280 HA 0.06 0.00 0.39 -0.75 4.32 4.02 2j4rB1 LYS 280 HB2 0.10 0.11 0.15 -0.04 1.87 2.18 2j4rB1 LYS 280 HB3 0.05 0.01 -0.13 -0.04 1.79 1.68 2j4rB1 LYS 280 HG2 0.27 -0.02 0.01 -0.04 1.46 1.68 2j4rB1 LYS 280 HG3 0.04 -0.03 -0.08 -0.04 1.46 1.35 2j4rB1 LYS 280 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2j4rB1 LYS 280 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2j4rB1 LYS 280 HE2 0.01 0.06 -0.02 -0.04 2.99 2.99 2j4rB1 LYS 280 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 2j4rB1 THR 281 H 0.11 0.62 -0.15 -0.55 8.28 8.32 2j4rB1 THR 281 HA 0.27 0.01 0.23 -0.75 4.39 4.14 2j4rB1 THR 281 HB 0.14 0.06 -0.00 -0.04 4.32 4.48 2j4rB1 THR 281 HG23 0.10 -0.00 -0.24 -0.04 1.22 1.04 2j4rB1 LEU 282 H 0.18 0.43 -0.32 -0.55 8.37 8.11 2j4rB1 LEU 282 HA 0.19 0.00 0.32 -0.75 4.35 4.10 2j4rB1 LEU 282 HB2 0.19 0.18 0.16 -0.04 1.64 2.12 2j4rB1 LEU 282 HB3 0.32 -0.00 -0.02 -0.04 1.64 1.89 2j4rB1 LEU 282 HG 0.16 0.18 -0.21 -0.04 1.64 1.73 2j4rB1 LEU 282 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.78 2j4rB1 LEU 282 HD23 0.15 -0.03 -0.18 -0.04 0.89 0.78 2j4rB1 GLU 283 H 0.20 0.50 -0.13 -0.55 8.60 8.62 2j4rB1 GLU 283 HA 0.05 -0.01 0.43 -0.75 4.29 4.01 2j4rB1 GLU 283 HB2 0.18 -0.00 0.12 -0.04 2.09 2.35 2j4rB1 GLU 283 HB3 0.08 0.10 0.22 -0.04 1.99 2.35 2j4rB1 GLU 283 HG2 -0.01 0.02 -0.25 -0.04 2.34 2.07 2j4rB1 GLU 283 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 2j4rB1 ILE 284 H 0.10 0.65 -0.02 -0.55 8.25 8.42 2j4rB1 ILE 284 HA -0.02 0.13 0.65 -0.75 4.18 4.18 2j4rB1 ILE 284 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 2j4rB1 ILE 284 HG12 -0.02 -0.10 -0.12 -0.04 1.49 1.21 2j4rB1 ILE 284 HG13 0.09 0.33 -0.03 -0.04 1.21 1.56 2j4rB1 ILE 284 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2j4rB1 ILE 284 HD13 -0.07 0.00 -0.35 -0.04 0.88 0.43 2j4rB1 PHE 285 H 0.25 0.37 -0.38 -0.55 8.34 8.02 2j4rB1 PHE 285 HA 0.03 0.08 0.71 -0.75 4.62 4.69 2j4rB1 PHE 285 HB2 0.08 0.30 0.07 -0.04 3.15 3.57 2j4rB1 PHE 285 HB3 0.08 -0.06 -0.03 -0.04 3.06 3.00 2j4rB1 PHE 285 HD2 0.09 0.06 -0.02 -0.04 7.28 7.36 2j4rB1 PHE 285 HE2 0.11 -0.04 -0.17 -0.04 7.38 7.24 2j4rB1 PHE 285 HZ 0.36 0.10 -0.20 -0.04 7.32 7.54 2j4rB1 GLU 286 H 0.10 0.14 -0.51 -0.55 8.60 7.77 2j4rB1 GLU 286 HA 0.04 0.04 0.36 -0.75 4.29 3.97 2j4rB1 GLU 286 HB2 0.03 0.15 -0.18 -0.04 2.09 2.04 2j4rB1 GLU 286 HB3 0.02 -0.10 0.17 -0.04 1.99 2.03 2j4rB1 GLU 286 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 2j4rB1 GLU 286 HG3 -0.02 0.05 -0.23 -0.04 2.34 2.11 2j4rB1 LYS 287 H 0.12 0.64 0.11 -0.55 8.42 8.74 2j4rB1 LYS 287 HA 0.07 0.13 0.84 -0.75 4.32 4.60 2j4rB1 LYS 287 HB2 0.13 -0.05 -0.01 -0.04 1.87 1.89 2j4rB1 LYS 287 HB3 0.08 -0.03 0.07 -0.04 1.79 1.86 2j4rB1 LYS 287 HG2 0.16 0.31 -0.64 -0.04 1.46 1.25 2j4rB1 LYS 287 HG3 0.16 -0.08 -0.18 -0.04 1.46 1.32 2j4rB1 LYS 287 HD2 0.11 0.19 -0.06 -0.04 1.69 1.88 2j4rB1 LYS 287 HD3 0.07 -0.08 -0.07 -0.04 1.68 1.56 2j4rB1 LYS 287 HE2 0.06 -0.22 0.26 -0.04 2.99 3.05 2j4rB1 LYS 287 HE3 0.06 0.15 0.20 -0.04 2.99 3.36 2j4rB1 ASP 288 H 0.05 0.19 0.17 -0.55 8.40 8.27 2j4rB1 ASP 288 HA 0.09 0.12 0.67 -0.75 4.63 4.76 2j4rB1 ASP 288 HB2 0.04 0.04 0.06 -0.04 2.71 2.81 2j4rB1 ASP 288 HB3 0.05 -0.08 0.17 -0.04 2.70 2.79 2j4rB1 CYS 289 H 0.07 0.27 -0.00 -0.55 8.50 8.29 2j4rB1 CYS 289 HA 0.07 0.16 0.62 -0.75 4.58 4.67 2j4rB1 CYS 289 HB2 0.04 -0.03 -0.08 -0.04 2.97 2.85 2j4rB1 CYS 289 HB3 0.05 -0.03 -0.29 -0.04 2.97 2.67 2j4rB1 LEU 290 H 0.02 0.44 0.31 -0.55 8.37 8.60 2j4rB1 LEU 290 HA 0.00 0.26 0.85 -0.75 4.35 4.70 2j4rB1 LEU 290 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.50 2j4rB1 LEU 290 HB3 0.03 0.02 -0.18 -0.04 1.64 1.47 2j4rB1 LEU 290 HG -0.01 0.09 -0.00 -0.04 1.64 1.68 2j4rB1 LEU 290 HD13 -0.10 -0.02 -0.47 -0.04 0.93 0.30 2j4rB1 LEU 290 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 2j4rB1 ILE 291 H -0.04 0.39 0.38 -0.55 8.25 8.44 2j4rB1 ILE 291 HA -0.06 0.29 1.05 -0.75 4.18 4.71 2j4rB1 ILE 291 HB -0.08 -0.07 0.07 -0.04 1.89 1.77 2j4rB1 ILE 291 HG12 -0.06 0.02 -0.12 -0.04 1.49 1.29 2j4rB1 ILE 291 HG13 -0.05 -0.00 -0.03 -0.04 1.21 1.08 2j4rB1 ILE 291 HG23 -0.14 0.05 -0.07 -0.04 0.93 0.73 2j4rB1 ILE 291 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.71 2j4rB1 VAL 292 H -0.08 0.69 0.28 -0.55 8.24 8.59 2j4rB1 VAL 292 HA -0.06 0.25 0.93 -0.75 4.13 4.49 2j4rB1 VAL 292 HB -0.03 0.08 0.16 -0.04 2.12 2.28 2j4rB1 VAL 292 HG13 0.01 -0.04 -0.28 -0.04 0.97 0.62 2j4rB1 VAL 292 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.68 2j4rB1 SER 293 H 0.02 0.53 0.32 -0.55 8.46 8.79 2j4rB1 SER 293 HA 0.15 0.11 0.92 -0.75 4.49 4.92 2j4rB1 SER 293 HB2 0.05 0.06 -0.10 -0.04 3.95 3.91 2j4rB1 SER 293 HB3 0.11 0.02 -0.01 -0.04 3.93 4.00 2j4rB1 ASP 294 H 0.70 0.15 0.19 -0.55 8.40 8.89 2j4rB1 ASP 294 HA 0.20 0.12 0.70 -0.75 4.63 4.90 2j4rB1 ASP 294 HB2 0.23 0.07 0.05 -0.04 2.71 3.01 2j4rB1 ASP 294 HB3 0.17 0.03 0.04 -0.04 2.70 2.90 2j4rB1 TRP 295 H 0.41 -0.01 0.03 -0.55 7.97 7.85 2j4rB1 TRP 295 HA -0.03 0.02 0.48 -0.75 4.62 4.33 2j4rB1 TRP 295 HB2 0.04 0.05 -0.01 -0.04 3.23 3.27 2j4rB1 TRP 295 HB3 0.02 0.01 -0.11 -0.04 3.23 3.10 2j4rB1 TRP 295 HD1 -0.25 -0.16 -0.20 -0.04 7.22 6.58 2j4rB1 TRP 295 HE1 -0.16 0.03 -0.05 -0.04 10.20 9.98 2j4rB1 TRP 295 HE3 0.08 0.03 0.03 -0.04 7.59 7.69 2j4rB1 TRP 295 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2j4rB1 TRP 295 HZ3 0.08 0.06 -0.07 -0.04 7.13 7.15 2j4rB1 TRP 295 HH2 0.05 0.08 -0.07 -0.04 7.19 7.21 2j4rB1 GLY 296 H -0.06 -0.01 0.03 -0.55 8.43 7.84 2j4rB1 GLY 296 HA2 0.10 0.29 0.54 -0.51 4.01 4.44 2j4rB1 GLY 296 HA3 0.04 -0.03 0.28 -0.51 4.01 3.79 2j4rB1 LEU 297 H 0.01 0.18 0.07 -0.55 8.37 8.08 2j4rB1 LEU 297 HA 0.03 0.12 0.30 -0.75 4.35 4.04 2j4rB1 LEU 297 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 2j4rB1 LEU 297 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.57 2j4rB1 LEU 297 HG -0.13 0.04 -0.31 -0.04 1.64 1.20 2j4rB1 LEU 297 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.68 2j4rB1 LEU 297 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2j4rB1 ARG 298 H -0.12 0.06 -0.17 -0.55 8.46 7.68 2j4rB1 ARG 298 HA -0.19 0.10 0.20 -0.75 4.34 3.69 2j4rB1 ARG 298 HB2 -0.19 -0.09 -0.01 -0.04 1.90 1.57 2j4rB1 ARG 298 HB3 -0.26 0.13 -0.19 -0.04 1.80 1.44 2j4rB1 ARG 298 HG2 -0.15 0.06 -0.12 -0.04 1.67 1.43 2j4rB1 ARG 298 HG3 -0.11 -0.08 -0.05 -0.04 1.67 1.39 2j4rB1 ARG 298 HD2 -0.17 0.10 -0.19 -0.04 3.22 2.92 2j4rB1 ARG 298 HD3 -0.11 -0.05 -0.10 -0.04 3.22 2.92 2j4rB1 GLU 299 H -0.31 -0.01 -0.31 -0.55 8.60 7.42 2j4rB1 GLU 299 HA -0.46 0.18 0.58 -0.75 4.29 3.84 2j4rB1 GLU 299 HB2 -0.55 -0.01 0.03 -0.04 2.09 1.52 2j4rB1 GLU 299 HB3 -1.36 0.12 -0.03 -0.04 1.99 0.67 2j4rB1 GLU 299 HG2 -3.48 0.08 -0.03 -0.04 2.34 -1.13 2j4rB1 GLU 299 HG3 -1.23 0.08 -0.08 -0.04 2.34 1.07 2j4rB1 GLY 300 H -0.06 0.48 -0.09 -0.55 8.43 8.22 2j4rB1 GLY 300 HA2 0.16 0.02 0.25 -0.51 4.01 3.94 2j4rB1 GLY 300 HA3 0.16 0.10 0.11 -0.51 4.01 3.87 2j4rB1 VAL 301 H -0.18 0.42 -0.49 -0.55 8.24 7.44 2j4rB1 VAL 301 HA -0.18 0.04 0.36 -0.75 4.13 3.59 2j4rB1 VAL 301 HB -0.28 0.10 -0.03 -0.04 2.12 1.86 2j4rB1 VAL 301 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.55 2j4rB1 VAL 301 HG23 -0.98 -0.01 -0.10 -0.04 0.95 -0.19 2j4rB1 LEU 302 H -0.16 0.13 -0.27 -0.55 8.37 7.53 2j4rB1 LEU 302 HA -0.09 0.06 0.26 -0.75 4.35 3.82 2j4rB1 LEU 302 HB2 -0.20 0.04 0.08 -0.04 1.64 1.52 2j4rB1 LEU 302 HB3 -0.13 -0.01 -0.16 -0.04 1.64 1.30 2j4rB1 LEU 302 HG -0.17 -0.08 -0.12 -0.04 1.64 1.22 2j4rB1 LEU 302 HD13 -0.14 0.03 -0.21 -0.04 0.93 0.57 2j4rB1 LEU 302 HD23 -0.29 0.04 0.04 -0.04 0.89 0.64 2j4rB1 VAL 303 H -0.04 0.65 -0.21 -0.55 8.24 8.09 2j4rB1 VAL 303 HA -0.06 0.00 0.27 -0.75 4.13 3.59 2j4rB1 VAL 303 HB 0.15 0.08 0.04 -0.04 2.12 2.35 2j4rB1 VAL 303 HG13 0.20 0.01 -0.16 -0.04 0.97 0.99 2j4rB1 VAL 303 HG23 0.13 0.07 -0.25 -0.04 0.95 0.86 2j4rB1 SER 304 H 0.13 0.69 -0.15 -0.55 8.46 8.59 2j4rB1 SER 304 HA 0.11 -0.10 0.24 -0.75 4.49 3.98 2j4rB1 SER 304 HB2 0.33 0.00 0.19 -0.04 3.95 4.43 2j4rB1 SER 304 HB3 0.20 -0.00 0.18 -0.04 3.93 4.26 2j4rB1 GLU 305 H 0.02 0.16 0.21 -0.55 8.60 8.44 2j4rB1 GLU 305 HA 0.00 -0.22 0.14 -0.75 4.29 3.46 2j4rB1 GLU 305 HB2 0.01 0.14 0.48 -0.04 2.09 2.68 2j4rB1 GLU 305 HB3 -0.00 0.09 -0.15 -0.04 1.99 1.88 2j4rB1 GLU 305 HG2 -0.00 -0.14 0.03 -0.04 2.34 2.19 2j4rB1 GLU 305 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36