============================================================================= 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 -15.857 1.137 -36.825 -99.200 -91.000 PHE 71 1.000 -11.351 4.204 -26.329 -99.200 -91.000 PHE 93 1.000 -11.910 -4.333 -48.112 -99.200 -91.000 TYR 116 0.840 -12.570 -16.155 -33.982 -99.200 -91.000 TYR 118 0.840 -17.702 -24.199 -27.640 -99.200 -91.000 TYR 123 0.840 -14.775 -14.327 -19.868 -99.200 -91.000 TYR 143 0.840 -27.480 -27.097 -35.186 -99.200 -91.000 PHE 145 1.000 -22.742 -30.915 -31.693 -99.200 -91.000 TYR 149 0.840 -12.879 -20.763 -21.656 -99.200 -91.000 PHE 168 1.000 -38.899 -26.186 -46.979 -99.200 -91.000 PHE 169 1.000 -42.197 -20.811 -43.490 -99.200 -91.000 PHE 182 1.000 -39.651 -24.374 -41.143 -99.200 -91.000 PHE 183 1.000 -41.721 -27.201 -37.444 -99.200 -91.000 PHE 185 1.000 -34.726 -28.667 -45.448 -99.200 -91.000 TYR 215 0.840 -37.433 -14.331 -19.764 -99.200 -91.000 TYR 218 0.840 -39.117 -0.595 -26.774 -99.200 -91.000 TYR 220 0.840 -31.282 -6.820 -26.761 -99.200 -91.000 HIS 226 0.900 -24.956 -13.742 -21.620 -99.200 -91.000 TYR 232 0.840 -41.073 -28.031 -27.890 -99.200 -91.000 TRP 238 1.040 -43.799 -14.512 -28.738 -99.200 -91.000 TRP6 238 1.020 -43.250 -14.167 -26.488 -99.200 -91.000 PHE 239 1.000 -43.565 -22.021 -35.771 -99.200 -91.000 PHE 242 1.000 -43.737 -13.438 -33.466 -99.200 -91.000 PHE 254 1.000 -46.311 -9.369 -30.679 -99.200 -91.000 PHE 272 1.000 -32.612 -20.629 -32.148 -99.200 -91.000 PHE 279 1.000 -28.964 -31.242 -31.065 -99.200 -91.000 TRP 289 1.040 -20.957 -10.930 -24.439 -99.200 -91.000 TRP6 289 1.020 -18.893 -10.976 -23.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4rA1 PRO 7 HA 0.01 -0.05 0.18 -0.51 4.44 4.07 2j4rA1 PRO 7 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2j4rA1 PRO 7 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 2j4rA1 PRO 7 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 2j4rA1 PRO 7 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 2j4rA1 PRO 7 HD2 0.01 -0.03 0.07 -0.04 3.68 3.69 2j4rA1 PRO 7 HD3 0.01 -0.03 0.06 -0.04 3.65 3.64 2j4rA1 ILE 8 H 0.01 0.07 0.11 -0.55 8.25 7.89 2j4rA1 ILE 8 HA 0.01 0.35 0.60 -0.75 4.18 4.39 2j4rA1 ILE 8 HB 0.01 -0.01 -0.04 -0.04 1.89 1.80 2j4rA1 ILE 8 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 2j4rA1 ILE 8 HG13 0.01 -0.02 0.16 -0.04 1.21 1.32 2j4rA1 ILE 8 HG23 0.01 -0.01 0.07 -0.04 0.93 0.96 2j4rA1 ILE 8 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.68 2j4rA1 MET 9 H 0.00 0.34 0.36 -0.55 8.47 8.62 2j4rA1 MET 9 HA 0.00 0.13 0.98 -0.75 4.52 4.87 2j4rA1 MET 9 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 2j4rA1 MET 9 HB3 -0.01 0.01 0.22 -0.04 2.03 2.21 2j4rA1 MET 9 HG2 -0.02 -0.01 -0.37 -0.04 2.63 2.19 2j4rA1 MET 9 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 2j4rA1 MET 9 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 2j4rA1 ARG 10 H 0.00 0.15 0.23 -0.55 8.46 8.30 2j4rA1 ARG 10 HA -0.03 0.19 1.29 -0.75 4.34 5.04 2j4rA1 ARG 10 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 2j4rA1 ARG 10 HB3 -0.02 0.05 0.08 -0.04 1.80 1.86 2j4rA1 ARG 10 HG2 -0.00 -0.06 -0.21 -0.04 1.67 1.35 2j4rA1 ARG 10 HG3 0.02 0.01 -0.10 -0.04 1.67 1.55 2j4rA1 ARG 10 HD2 0.08 0.27 -0.01 -0.04 3.22 3.52 2j4rA1 ARG 10 HD3 0.00 -0.07 -0.08 -0.04 3.22 3.03 2j4rA1 VAL 11 H -0.06 1.06 0.53 -0.55 8.24 9.22 2j4rA1 VAL 11 HA -0.04 0.29 0.96 -0.75 4.13 4.59 2j4rA1 VAL 11 HB -0.07 0.03 0.09 -0.04 2.12 2.13 2j4rA1 VAL 11 HG13 -0.05 0.04 -0.31 -0.04 0.97 0.62 2j4rA1 VAL 11 HG23 -0.10 0.00 -0.21 -0.04 0.95 0.60 2j4rA1 ALA 12 H -0.07 0.57 0.43 -0.55 8.40 8.78 2j4rA1 ALA 12 HA -0.12 0.39 0.99 -0.75 4.34 4.85 2j4rA1 ALA 12 HB3 -0.06 -0.03 -0.07 -0.04 1.41 1.20 2j4rA1 SER 13 H -0.14 0.31 0.34 -0.55 8.46 8.42 2j4rA1 SER 13 HA -0.11 0.41 1.04 -0.75 4.49 5.07 2j4rA1 SER 13 HB2 -0.18 -0.11 0.04 -0.04 3.95 3.66 2j4rA1 SER 13 HB3 -0.17 0.06 -0.10 -0.04 3.93 3.68 2j4rA1 ILE 14 H -0.09 0.46 0.36 -0.55 8.25 8.43 2j4rA1 ILE 14 HA -0.12 0.49 1.20 -0.75 4.18 4.99 2j4rA1 ILE 14 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 2j4rA1 ILE 14 HG12 -0.17 0.02 0.02 -0.04 1.49 1.32 2j4rA1 ILE 14 HG13 -0.08 -0.02 -0.42 -0.04 1.21 0.66 2j4rA1 ILE 14 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 2j4rA1 ILE 14 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 2j4rA1 ASP 15 H -0.07 0.45 0.27 -0.55 8.40 8.51 2j4rA1 ASP 15 HA -0.03 0.22 0.97 -0.75 4.63 5.03 2j4rA1 ASP 15 HB2 -0.07 0.02 -0.05 -0.04 2.71 2.56 2j4rA1 ASP 15 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.73 2j4rA1 ILE 16 H 0.03 0.79 0.32 -0.55 8.25 8.84 2j4rA1 ILE 16 HA 0.06 0.12 1.01 -0.75 4.18 4.61 2j4rA1 ILE 16 HB 0.09 -0.07 0.31 -0.04 1.89 2.17 2j4rA1 ILE 16 HG12 0.11 -0.02 -0.11 -0.04 1.49 1.43 2j4rA1 ILE 16 HG13 0.07 0.16 -0.04 -0.04 1.21 1.36 2j4rA1 ILE 16 HG23 0.10 0.01 -0.05 -0.04 0.93 0.96 2j4rA1 ILE 16 HD13 0.18 0.00 -0.12 -0.04 0.88 0.90 2j4rA1 GLY 17 H 0.02 0.68 0.30 -0.55 8.43 8.88 2j4rA1 GLY 17 HA2 0.01 0.04 0.59 -0.51 4.01 4.15 2j4rA1 GLY 17 HA3 0.01 -0.09 0.42 -0.51 4.01 3.84 2j4rA1 SER 18 H -0.00 0.13 0.20 -0.55 8.46 8.25 2j4rA1 SER 18 HA -0.03 0.22 0.50 -0.75 4.49 4.43 2j4rA1 SER 18 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 2j4rA1 SER 18 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 2j4rA1 ASN 19 H -0.00 -0.12 -0.09 -0.55 8.53 7.77 2j4rA1 ASN 19 HA -0.01 0.04 1.01 -0.75 4.76 5.05 2j4rA1 ASN 19 HB2 -0.01 0.05 -0.15 -0.04 2.88 2.74 2j4rA1 ASN 19 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 2j4rA1 ASN 19 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 2j4rA1 ASN 19 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 2j4rA1 SER 20 H 0.00 -0.13 0.13 -0.55 8.46 7.92 2j4rA1 SER 20 HA 0.02 0.32 1.18 -0.75 4.49 5.25 2j4rA1 SER 20 HB2 0.01 0.05 -0.13 -0.04 3.95 3.84 2j4rA1 SER 20 HB3 0.01 -0.12 0.01 -0.04 3.93 3.79 2j4rA1 VAL 21 H 0.07 0.56 0.36 -0.55 8.24 8.67 2j4rA1 VAL 21 HA 0.08 0.24 1.05 -0.75 4.13 4.76 2j4rA1 VAL 21 HB 0.16 -0.02 0.14 -0.04 2.12 2.36 2j4rA1 VAL 21 HG13 0.25 0.03 -0.11 -0.04 0.97 1.09 2j4rA1 VAL 21 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.78 2j4rA1 ARG 22 H 0.03 0.58 0.35 -0.55 8.46 8.87 2j4rA1 ARG 22 HA -0.05 0.33 1.26 -0.75 4.34 5.14 2j4rA1 ARG 22 HB2 -0.06 -0.14 0.12 -0.04 1.90 1.77 2j4rA1 ARG 22 HB3 -0.09 0.15 0.07 -0.04 1.80 1.89 2j4rA1 ARG 22 HG2 -0.02 0.09 -0.07 -0.04 1.67 1.63 2j4rA1 ARG 22 HG3 0.01 -0.16 -0.65 -0.04 1.67 0.84 2j4rA1 ARG 22 HD2 -0.01 -0.07 -0.11 -0.04 3.22 2.99 2j4rA1 ARG 22 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 2j4rA1 LEU 23 H -0.30 0.71 0.43 -0.55 8.37 8.66 2j4rA1 LEU 23 HA -0.29 0.37 1.11 -0.75 4.35 4.78 2j4rA1 LEU 23 HB2 -1.05 0.01 -0.04 -0.04 1.64 0.52 2j4rA1 LEU 23 HB3 -0.74 -0.08 0.13 -0.04 1.64 0.91 2j4rA1 LEU 23 HG -0.22 -0.03 -0.24 -0.04 1.64 1.10 2j4rA1 LEU 23 HD13 -0.16 0.01 -0.04 -0.04 0.93 0.70 2j4rA1 LEU 23 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 2j4rA1 THR 24 H -0.19 0.41 0.27 -0.55 8.28 8.23 2j4rA1 THR 24 HA -0.17 0.29 0.92 -0.75 4.39 4.68 2j4rA1 THR 24 HB -0.21 -0.01 0.18 -0.04 4.32 4.23 2j4rA1 THR 24 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.89 2j4rA1 ILE 25 H -0.17 0.23 0.24 -0.55 8.25 7.99 2j4rA1 ILE 25 HA -0.13 0.32 1.28 -0.75 4.18 4.90 2j4rA1 ILE 25 HB -0.15 0.15 0.07 -0.04 1.89 1.92 2j4rA1 ILE 25 HG12 -0.35 -0.02 -0.04 -0.04 1.49 1.04 2j4rA1 ILE 25 HG13 -0.66 0.05 -0.04 -0.04 1.21 0.52 2j4rA1 ILE 25 HG23 -0.06 -0.03 -0.07 -0.04 0.93 0.73 2j4rA1 ILE 25 HD13 -0.23 -0.01 0.12 -0.04 0.88 0.72 2j4rA1 ALA 26 H -0.11 1.11 0.55 -0.55 8.40 9.40 2j4rA1 ALA 26 HA -0.10 0.08 0.94 -0.75 4.34 4.50 2j4rA1 ALA 26 HB3 -0.10 -0.03 -0.08 -0.04 1.41 1.16 2j4rA1 GLN 27 H -0.03 0.30 0.36 -0.55 8.47 8.55 2j4rA1 GLN 27 HA -0.03 0.30 0.92 -0.75 4.36 4.79 2j4rA1 GLN 27 HB2 -0.01 0.06 -0.20 -0.04 2.15 1.97 2j4rA1 GLN 27 HB3 -0.03 -0.01 -0.20 -0.04 2.02 1.75 2j4rA1 GLN 27 HG2 -0.00 -0.03 -0.30 -0.04 2.40 2.03 2j4rA1 GLN 27 HG3 -0.01 0.00 -0.17 -0.04 2.39 2.17 2j4rA1 GLN 27 HE21 -0.02 0.34 0.16 -0.04 6.97 7.40 2j4rA1 GLN 27 HE22 0.00 -0.14 0.32 -0.04 7.69 7.83 2j4rA1 ILE 28 H -0.00 0.59 0.32 -0.55 8.25 8.61 2j4rA1 ILE 28 HA 0.03 0.36 1.15 -0.75 4.18 4.97 2j4rA1 ILE 28 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 2j4rA1 ILE 28 HG12 -0.02 0.14 -0.12 -0.04 1.49 1.44 2j4rA1 ILE 28 HG13 -0.01 -0.09 -0.28 -0.04 1.21 0.78 2j4rA1 ILE 28 HG23 0.04 -0.01 -0.49 -0.04 0.93 0.43 2j4rA1 ILE 28 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2j4rA1 LYS 29 H 0.04 0.37 0.13 -0.55 8.42 8.40 2j4rA1 LYS 29 HA 0.02 0.06 0.44 -0.75 4.32 4.08 2j4rA1 LYS 29 HB2 0.02 0.01 0.11 -0.04 1.87 1.98 2j4rA1 LYS 29 HB3 0.02 0.05 0.10 -0.04 1.79 1.93 2j4rA1 LYS 29 HG2 0.05 0.31 0.19 -0.04 1.46 1.97 2j4rA1 LYS 29 HG3 0.04 -0.51 0.27 -0.04 1.46 1.23 2j4rA1 LYS 29 HD2 0.03 -0.10 0.16 -0.04 1.69 1.74 2j4rA1 LYS 29 HD3 0.02 0.07 0.11 -0.04 1.68 1.84 2j4rA1 LYS 29 HE2 0.02 0.06 0.03 -0.04 2.99 3.06 2j4rA1 LYS 29 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 2j4rA1 ASP 30 H 0.03 -0.14 0.12 -0.55 8.40 7.86 2j4rA1 ASP 30 HA 0.02 0.26 0.77 -0.75 4.63 4.92 2j4rA1 ASP 30 HB2 0.02 -0.18 0.20 -0.04 2.71 2.71 2j4rA1 ASP 30 HB3 0.02 0.05 0.04 -0.04 2.70 2.78 2j4rA1 GLY 31 H 0.04 -0.08 0.21 -0.55 8.43 8.05 2j4rA1 GLY 31 HA2 0.07 0.31 0.88 -0.51 4.01 4.76 2j4rA1 GLY 31 HA3 0.06 0.00 0.30 -0.51 4.01 3.85 2j4rA1 LYS 32 H 0.06 -0.19 0.15 -0.55 8.42 7.89 2j4rA1 LYS 32 HA 0.19 0.26 0.80 -0.75 4.32 4.81 2j4rA1 LYS 32 HB2 0.05 -0.13 0.14 -0.04 1.87 1.88 2j4rA1 LYS 32 HB3 0.08 0.10 -0.06 -0.04 1.79 1.87 2j4rA1 LYS 32 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.36 2j4rA1 LYS 32 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 2j4rA1 LYS 32 HD2 0.03 0.05 0.05 -0.04 1.69 1.78 2j4rA1 LYS 32 HD3 0.08 0.08 0.08 -0.04 1.68 1.87 2j4rA1 LYS 32 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2j4rA1 LYS 32 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 2j4rA1 LEU 33 H 0.31 0.24 0.21 -0.55 8.37 8.59 2j4rA1 LEU 33 HA 0.08 0.37 0.85 -0.75 4.35 4.88 2j4rA1 LEU 33 HB2 -0.04 0.14 -0.11 -0.04 1.64 1.59 2j4rA1 LEU 33 HB3 0.10 -0.03 0.08 -0.04 1.64 1.75 2j4rA1 LEU 33 HG 0.26 -0.12 -0.29 -0.04 1.64 1.46 2j4rA1 LEU 33 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.67 2j4rA1 LEU 33 HD23 -0.32 0.03 -0.18 -0.04 0.89 0.37 2j4rA1 SER 34 H 0.06 0.42 0.28 -0.55 8.46 8.68 2j4rA1 SER 34 HA 0.22 0.13 0.84 -0.75 4.49 4.92 2j4rA1 SER 34 HB2 0.06 0.06 -0.03 -0.04 3.95 4.00 2j4rA1 SER 34 HB3 0.08 0.03 -0.11 -0.04 3.93 3.89 2j4rA1 ILE 35 H 0.15 0.14 0.14 -0.55 8.25 8.13 2j4rA1 ILE 35 HA -0.07 0.16 0.68 -0.75 4.18 4.20 2j4rA1 ILE 35 HB 0.06 -0.00 0.12 -0.04 1.89 2.02 2j4rA1 ILE 35 HG12 -0.22 0.05 -0.09 -0.04 1.49 1.19 2j4rA1 ILE 35 HG13 0.11 -0.02 -0.02 -0.04 1.21 1.24 2j4rA1 ILE 35 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.63 2j4rA1 ILE 35 HD13 -0.15 -0.01 -0.04 -0.04 0.88 0.64 2j4rA1 ILE 36 H -0.12 0.57 0.44 -0.55 8.25 8.59 2j4rA1 ILE 36 HA -0.07 0.18 0.92 -0.75 4.18 4.46 2j4rA1 ILE 36 HB -0.19 -0.04 0.09 -0.04 1.89 1.72 2j4rA1 ILE 36 HG12 -0.17 0.15 0.14 -0.04 1.49 1.57 2j4rA1 ILE 36 HG13 -0.33 -0.04 -0.02 -0.04 1.21 0.78 2j4rA1 ILE 36 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 2j4rA1 ILE 36 HD13 -0.30 -0.01 -0.12 -0.04 0.88 0.41 2j4rA1 LEU 37 H -0.13 0.23 0.17 -0.55 8.37 8.09 2j4rA1 LEU 37 HA -0.07 0.07 0.44 -0.75 4.35 4.04 2j4rA1 LEU 37 HB2 -0.15 0.27 -0.02 -0.04 1.64 1.69 2j4rA1 LEU 37 HB3 -0.23 -0.06 -0.08 -0.04 1.64 1.23 2j4rA1 LEU 37 HG -0.06 -0.09 -0.26 -0.04 1.64 1.19 2j4rA1 LEU 37 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 2j4rA1 LEU 37 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2j4rA1 GLU 38 H -0.05 0.25 0.08 -0.55 8.60 8.33 2j4rA1 GLU 38 HA -0.11 0.33 1.02 -0.75 4.29 4.77 2j4rA1 GLU 38 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.15 2j4rA1 GLU 38 HB3 -0.07 -0.01 0.07 -0.04 1.99 1.93 2j4rA1 GLU 38 HG2 -0.11 0.10 -0.09 -0.04 2.34 2.21 2j4rA1 GLU 38 HG3 -0.06 -0.08 -0.41 -0.04 2.34 1.75 2j4rA1 ARG 39 H -0.14 0.35 0.25 -0.55 8.46 8.37 2j4rA1 ARG 39 HA 0.01 0.22 1.03 -0.75 4.34 4.85 2j4rA1 ARG 39 HB2 0.02 0.01 -0.02 -0.04 1.90 1.86 2j4rA1 ARG 39 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.73 2j4rA1 ARG 39 HG2 0.26 -0.04 -0.02 -0.04 1.67 1.83 2j4rA1 ARG 39 HG3 0.09 0.03 0.13 -0.04 1.67 1.88 2j4rA1 ARG 39 HD2 0.22 0.02 -0.04 -0.04 3.22 3.37 2j4rA1 ARG 39 HD3 0.15 0.00 -0.03 -0.04 3.22 3.30 2j4rA1 GLY 40 H 0.09 0.28 0.21 -0.55 8.43 8.46 2j4rA1 GLY 40 HA2 0.15 0.31 0.88 -0.51 4.01 4.84 2j4rA1 GLY 40 HA3 0.04 -0.04 0.38 -0.51 4.01 3.88 2j4rA1 ARG 41 H 0.16 0.50 0.37 -0.55 8.46 8.93 2j4rA1 ARG 41 HA 0.04 0.21 0.99 -0.75 4.34 4.82 2j4rA1 ARG 41 HB2 0.01 0.07 -0.06 -0.04 1.90 1.88 2j4rA1 ARG 41 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 2j4rA1 ARG 41 HG2 -0.02 -0.00 -0.39 -0.04 1.67 1.22 2j4rA1 ARG 41 HG3 -0.00 -0.07 0.11 -0.04 1.67 1.67 2j4rA1 ARG 41 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.02 2j4rA1 ARG 41 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.15 2j4rA1 ILE 42 H 0.01 0.23 0.18 -0.55 8.25 8.12 2j4rA1 ILE 42 HA 0.01 0.11 0.96 -0.75 4.18 4.51 2j4rA1 ILE 42 HB -0.00 0.05 0.18 -0.04 1.89 2.08 2j4rA1 ILE 42 HG12 0.00 -0.05 -0.06 -0.04 1.49 1.34 2j4rA1 ILE 42 HG13 0.01 -0.07 -0.11 -0.04 1.21 1.00 2j4rA1 ILE 42 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 2j4rA1 ILE 42 HD13 0.00 0.02 0.00 -0.04 0.88 0.86 2j4rA1 THR 43 H -0.00 0.14 0.28 -0.55 8.28 8.15 2j4rA1 THR 43 HA -0.01 0.25 0.82 -0.75 4.39 4.69 2j4rA1 THR 43 HB -0.02 0.04 -0.07 -0.04 4.32 4.23 2j4rA1 THR 43 HG23 -0.02 0.01 -0.34 -0.04 1.22 0.83 2j4rA1 SER 44 H -0.01 0.29 0.22 -0.55 8.46 8.42 2j4rA1 SER 44 HA -0.02 -0.02 0.60 -0.75 4.49 4.30 2j4rA1 SER 44 HB2 -0.02 0.26 0.06 -0.04 3.95 4.21 2j4rA1 SER 44 HB3 -0.02 -0.08 0.25 -0.04 3.93 4.04 2j4rA1 LEU 45 H -0.04 0.04 -0.27 -0.55 8.37 7.56 2j4rA1 LEU 45 HA -0.09 0.07 0.21 -0.75 4.35 3.79 2j4rA1 LEU 45 HB2 -0.09 -0.00 -0.09 -0.04 1.64 1.42 2j4rA1 LEU 45 HB3 -0.09 0.07 -0.07 -0.04 1.64 1.52 2j4rA1 LEU 45 HG -0.25 -0.02 -0.13 -0.04 1.64 1.20 2j4rA1 LEU 45 HD13 -0.32 0.01 -0.12 -0.04 0.93 0.46 2j4rA1 LEU 45 HD23 -0.44 0.02 -0.10 -0.04 0.89 0.33 2j4rA1 GLY 46 H -0.04 0.61 -0.26 -0.55 8.43 8.20 2j4rA1 GLY 46 HA2 -0.05 0.09 0.48 -0.51 4.01 4.02 2j4rA1 GLY 46 HA3 -0.03 -0.09 0.33 -0.51 4.01 3.70 2j4rA1 THR 47 H -0.04 0.52 -0.20 -0.55 8.28 8.02 2j4rA1 THR 47 HA -0.02 -0.10 0.37 -0.75 4.39 3.89 2j4rA1 THR 47 HB -0.02 0.01 0.18 -0.04 4.32 4.44 2j4rA1 THR 47 HG23 -0.03 0.16 0.14 -0.04 1.22 1.45 2j4rA1 LYS 48 H -0.02 0.09 0.21 -0.55 8.42 8.15 2j4rA1 LYS 48 HA -0.01 -0.04 0.39 -0.75 4.32 3.90 2j4rA1 LYS 48 HB2 -0.02 0.15 -0.03 -0.04 1.87 1.93 2j4rA1 LYS 48 HB3 -0.01 -0.02 0.20 -0.04 1.79 1.91 2j4rA1 LYS 48 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 2j4rA1 LYS 48 HG3 -0.01 0.00 -0.15 -0.04 1.46 1.26 2j4rA1 LYS 48 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2j4rA1 LYS 48 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 2j4rA1 LYS 48 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2j4rA1 LYS 48 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2j4rA1 VAL 49 H -0.02 0.47 -0.31 -0.55 8.24 7.83 2j4rA1 VAL 49 HA -0.02 0.27 0.46 -0.75 4.13 4.08 2j4rA1 VAL 49 HB -0.03 0.11 0.05 -0.04 2.12 2.21 2j4rA1 VAL 49 HG13 -0.02 0.00 0.07 -0.04 0.97 0.98 2j4rA1 VAL 49 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.64 2j4rA1 LYS 50 H -0.01 0.05 -0.06 -0.55 8.42 7.85 2j4rA1 LYS 50 HA -0.01 0.12 0.38 -0.75 4.32 4.06 2j4rA1 LYS 50 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 2j4rA1 LYS 50 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.75 2j4rA1 LYS 50 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 2j4rA1 LYS 50 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.39 2j4rA1 LYS 50 HD2 -0.01 -0.06 -0.19 -0.04 1.69 1.39 2j4rA1 LYS 50 HD3 -0.00 0.09 -0.69 -0.04 1.68 1.03 2j4rA1 LYS 50 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2j4rA1 LYS 50 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2j4rA1 GLU 51 H -0.01 -0.02 -0.21 -0.55 8.60 7.82 2j4rA1 GLU 51 HA -0.01 0.14 0.51 -0.75 4.29 4.18 2j4rA1 GLU 51 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 2j4rA1 GLU 51 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.96 2j4rA1 GLU 51 HG2 -0.01 -0.18 0.09 -0.04 2.34 2.21 2j4rA1 GLU 51 HG3 -0.01 0.13 0.02 -0.04 2.34 2.44 2j4rA1 THR 52 H -0.01 0.41 -0.03 -0.55 8.28 8.10 2j4rA1 THR 52 HA -0.01 0.17 0.78 -0.75 4.39 4.58 2j4rA1 THR 52 HB -0.01 -0.05 0.00 -0.04 4.32 4.22 2j4rA1 THR 52 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.14 2j4rA1 GLY 53 H -0.01 0.67 0.09 -0.55 8.43 8.64 2j4rA1 GLY 53 HA2 -0.01 0.11 0.35 -0.51 4.01 3.96 2j4rA1 GLY 53 HA3 -0.00 0.06 0.59 -0.51 4.01 4.15 2j4rA1 ARG 54 H -0.01 0.24 0.08 -0.55 8.46 8.22 2j4rA1 ARG 54 HA -0.01 -0.08 0.72 -0.75 4.34 4.22 2j4rA1 ARG 54 HB2 -0.01 0.21 -0.37 -0.04 1.90 1.69 2j4rA1 ARG 54 HB3 -0.01 -0.02 -0.22 -0.04 1.80 1.51 2j4rA1 ARG 54 HG2 -0.01 0.03 -0.39 -0.04 1.67 1.25 2j4rA1 ARG 54 HG3 -0.01 -0.12 0.07 -0.04 1.67 1.57 2j4rA1 ARG 54 HD2 -0.00 0.08 -0.08 -0.04 3.22 3.17 2j4rA1 ARG 54 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.02 2j4rA1 LEU 55 H -0.02 0.12 0.08 -0.55 8.37 8.00 2j4rA1 LEU 55 HA -0.07 0.22 0.70 -0.75 4.35 4.45 2j4rA1 LEU 55 HB2 -0.06 -0.13 0.04 -0.04 1.64 1.45 2j4rA1 LEU 55 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.48 2j4rA1 LEU 55 HG -0.25 0.07 -0.01 -0.04 1.64 1.41 2j4rA1 LEU 55 HD13 -0.11 0.00 -0.07 -0.04 0.93 0.71 2j4rA1 LEU 55 HD23 -0.25 -0.02 -0.14 -0.04 0.89 0.44 2j4rA1 GLN 56 H -0.05 0.29 0.08 -0.55 8.47 8.24 2j4rA1 GLN 56 HA -0.02 0.07 0.41 -0.75 4.36 4.07 2j4rA1 GLN 56 HB2 -0.03 -0.10 0.11 -0.04 2.15 2.09 2j4rA1 GLN 56 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 2j4rA1 GLN 56 HG2 -0.03 0.19 0.08 -0.04 2.40 2.60 2j4rA1 GLN 56 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 2j4rA1 GLN 56 HE21 -0.02 -0.03 -0.25 -0.04 6.97 6.62 2j4rA1 GLN 56 HE22 -0.03 0.28 -0.04 -0.04 7.69 7.87 2j4rA1 GLU 57 H -0.01 0.19 0.20 -0.55 8.60 8.44 2j4rA1 GLU 57 HA 0.01 0.12 0.38 -0.75 4.29 4.04 2j4rA1 GLU 57 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2j4rA1 GLU 57 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2j4rA1 GLU 57 HG2 0.00 0.00 0.13 -0.04 2.34 2.43 2j4rA1 GLU 57 HG3 0.01 0.05 0.06 -0.04 2.34 2.41 2j4rA1 ASP 58 H -0.01 0.11 -0.10 -0.55 8.40 7.86 2j4rA1 ASP 58 HA -0.00 0.12 0.43 -0.75 4.63 4.43 2j4rA1 ASP 58 HB2 -0.01 0.07 -0.01 -0.04 2.71 2.73 2j4rA1 ASP 58 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 2j4rA1 ARG 59 H -0.02 0.09 -0.30 -0.55 8.46 7.68 2j4rA1 ARG 59 HA -0.02 0.12 0.39 -0.75 4.34 4.06 2j4rA1 ARG 59 HB2 -0.06 0.14 0.09 -0.04 1.90 2.04 2j4rA1 ARG 59 HB3 -0.06 -0.04 -0.13 -0.04 1.80 1.53 2j4rA1 ARG 59 HG2 -0.03 -0.16 0.04 -0.04 1.67 1.48 2j4rA1 ARG 59 HG3 -0.04 0.05 0.06 -0.04 1.67 1.71 2j4rA1 ARG 59 HD2 -0.02 -0.02 0.08 -0.04 3.22 3.21 2j4rA1 ARG 59 HD3 -0.03 0.32 0.03 -0.04 3.22 3.50 2j4rA1 ILE 60 H -0.03 0.56 -0.15 -0.55 8.25 8.08 2j4rA1 ILE 60 HA -0.06 -0.02 0.31 -0.75 4.18 3.66 2j4rA1 ILE 60 HB 0.04 0.15 0.10 -0.04 1.89 2.13 2j4rA1 ILE 60 HG12 -0.23 -0.06 -0.05 -0.04 1.49 1.10 2j4rA1 ILE 60 HG13 -0.08 0.23 -0.14 -0.04 1.21 1.18 2j4rA1 ILE 60 HG23 0.30 -0.01 -0.13 -0.04 0.93 1.05 2j4rA1 ILE 60 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 2j4rA1 GLU 61 H 0.02 0.52 -0.32 -0.55 8.60 8.27 2j4rA1 GLU 61 HA 0.04 0.01 0.37 -0.75 4.29 3.96 2j4rA1 GLU 61 HB2 0.01 0.14 0.16 -0.04 2.09 2.36 2j4rA1 GLU 61 HB3 0.01 0.09 0.14 -0.04 1.99 2.19 2j4rA1 GLU 61 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2j4rA1 GLU 61 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 2j4rA1 GLU 62 H 0.00 0.74 -0.01 -0.55 8.60 8.80 2j4rA1 GLU 62 HA -0.01 0.01 0.40 -0.75 4.29 3.93 2j4rA1 GLU 62 HB2 -0.01 0.06 0.15 -0.04 2.09 2.24 2j4rA1 GLU 62 HB3 -0.01 0.04 0.17 -0.04 1.99 2.15 2j4rA1 GLU 62 HG2 -0.02 -0.05 -0.11 -0.04 2.34 2.12 2j4rA1 GLU 62 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2j4rA1 THR 63 H 0.02 0.76 -0.14 -0.55 8.28 8.37 2j4rA1 THR 63 HA 0.01 -0.04 0.33 -0.75 4.39 3.93 2j4rA1 THR 63 HB 0.12 0.13 0.09 -0.04 4.32 4.62 2j4rA1 THR 63 HG23 0.15 -0.02 -0.15 -0.04 1.22 1.16 2j4rA1 ILE 64 H 0.11 0.69 -0.11 -0.55 8.25 8.39 2j4rA1 ILE 64 HA 0.05 -0.02 0.33 -0.75 4.18 3.79 2j4rA1 ILE 64 HB 0.05 0.15 0.13 -0.04 1.89 2.18 2j4rA1 ILE 64 HG12 -0.00 -0.06 -0.04 -0.04 1.49 1.34 2j4rA1 ILE 64 HG13 0.26 0.12 0.06 -0.04 1.21 1.60 2j4rA1 ILE 64 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.66 2j4rA1 ILE 64 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2j4rA1 GLN 65 H -0.00 0.48 -0.25 -0.55 8.47 8.15 2j4rA1 GLN 65 HA -0.03 0.04 0.39 -0.75 4.36 4.01 2j4rA1 GLN 65 HB2 -0.04 0.13 0.12 -0.04 2.15 2.33 2j4rA1 GLN 65 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 2j4rA1 GLN 65 HG2 -0.01 0.46 0.11 -0.04 2.40 2.91 2j4rA1 GLN 65 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.26 2j4rA1 GLN 65 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 2j4rA1 GLN 65 HE22 0.01 0.11 0.04 -0.04 7.69 7.81 2j4rA1 VAL 66 H -0.07 0.45 -0.18 -0.55 8.24 7.88 2j4rA1 VAL 66 HA -0.26 0.02 0.42 -0.75 4.13 3.55 2j4rA1 VAL 66 HB -0.14 0.14 0.12 -0.04 2.12 2.20 2j4rA1 VAL 66 HG13 -0.69 -0.03 -0.16 -0.04 0.97 0.05 2j4rA1 VAL 66 HG23 -0.12 0.05 -0.02 -0.04 0.95 0.81 2j4rA1 LEU 67 H -0.05 0.62 -0.12 -0.55 8.37 8.27 2j4rA1 LEU 67 HA 0.09 -0.05 0.30 -0.75 4.35 3.94 2j4rA1 LEU 67 HB2 0.01 0.14 0.13 -0.04 1.64 1.88 2j4rA1 LEU 67 HB3 0.02 0.04 -0.11 -0.04 1.64 1.54 2j4rA1 LEU 67 HG 0.03 -0.01 -0.09 -0.04 1.64 1.52 2j4rA1 LEU 67 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 2j4rA1 LEU 67 HD23 0.11 -0.03 -0.16 -0.04 0.89 0.76 2j4rA1 LYS 68 H -0.03 0.50 -0.28 -0.55 8.42 8.05 2j4rA1 LYS 68 HA 0.00 0.08 0.45 -0.75 4.32 4.10 2j4rA1 LYS 68 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 2j4rA1 LYS 68 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 2j4rA1 LYS 68 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 2j4rA1 LYS 68 HG3 -0.02 0.13 -0.03 -0.04 1.46 1.51 2j4rA1 LYS 68 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 2j4rA1 LYS 68 HD3 -0.02 0.10 -0.10 -0.04 1.68 1.62 2j4rA1 LYS 68 HE2 -0.02 -0.06 -0.12 -0.04 2.99 2.76 2j4rA1 LYS 68 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2j4rA1 GLU 69 H -0.08 0.62 -0.03 -0.55 8.60 8.57 2j4rA1 GLU 69 HA -0.02 -0.02 0.34 -0.75 4.29 3.84 2j4rA1 GLU 69 HB2 -0.11 0.13 0.18 -0.04 2.09 2.24 2j4rA1 GLU 69 HB3 -0.26 0.07 0.14 -0.04 1.99 1.90 2j4rA1 GLU 69 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.31 2j4rA1 GLU 69 HG3 -0.08 -0.05 -0.01 -0.04 2.34 2.17 2j4rA1 TYR 70 H -0.04 0.65 -0.43 -0.55 8.29 7.91 2j4rA1 TYR 70 HA 0.02 -0.02 0.43 -0.75 4.56 4.23 2j4rA1 TYR 70 HB2 0.00 0.17 0.13 -0.04 3.06 3.33 2j4rA1 TYR 70 HB3 0.01 -0.07 -0.09 -0.04 2.98 2.79 2j4rA1 TYR 70 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 2j4rA1 TYR 70 HE2 0.00 -0.08 -0.27 -0.04 6.85 6.47 2j4rA1 LYS 71 H 0.11 0.72 0.10 -0.55 8.42 8.79 2j4rA1 LYS 71 HA 0.06 -0.09 0.38 -0.75 4.32 3.91 2j4rA1 LYS 71 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 2j4rA1 LYS 71 HB3 0.03 0.09 0.10 -0.04 1.79 1.96 2j4rA1 LYS 71 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.34 2j4rA1 LYS 71 HG3 0.02 -0.11 0.10 -0.04 1.46 1.43 2j4rA1 LYS 71 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 2j4rA1 LYS 71 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2j4rA1 LYS 71 HE2 -0.01 0.15 0.09 -0.04 2.99 3.19 2j4rA1 LYS 71 HE3 -0.00 -0.10 0.01 -0.04 2.99 2.85 2j4rA1 LYS 72 H 0.05 0.47 -0.61 -0.55 8.42 7.77 2j4rA1 LYS 72 HA -0.00 0.02 0.38 -0.75 4.32 3.96 2j4rA1 LYS 72 HB2 0.03 0.31 0.11 -0.04 1.87 2.28 2j4rA1 LYS 72 HB3 0.00 -0.06 -0.07 -0.04 1.79 1.63 2j4rA1 LYS 72 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.41 2j4rA1 LYS 72 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.35 2j4rA1 LYS 72 HD2 -0.02 0.01 0.05 -0.04 1.69 1.70 2j4rA1 LYS 72 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2j4rA1 LYS 72 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2j4rA1 LYS 72 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2j4rA1 LEU 73 H 0.09 0.48 -0.15 -0.55 8.37 8.24 2j4rA1 LEU 73 HA -0.06 0.05 0.48 -0.75 4.35 4.06 2j4rA1 LEU 73 HB2 0.17 0.08 0.12 -0.04 1.64 1.97 2j4rA1 LEU 73 HB3 0.40 -0.06 -0.00 -0.04 1.64 1.93 2j4rA1 LEU 73 HG 0.13 -0.03 0.01 -0.04 1.64 1.70 2j4rA1 LEU 73 HD13 0.13 -0.09 0.16 -0.04 0.93 1.09 2j4rA1 LEU 73 HD23 0.17 -0.04 -0.01 -0.04 0.89 0.97 2j4rA1 ILE 74 H 0.09 0.38 -0.04 -0.55 8.25 8.13 2j4rA1 ILE 74 HA 0.14 -0.01 0.28 -0.75 4.18 3.83 2j4rA1 ILE 74 HB 0.04 0.06 0.19 -0.04 1.89 2.14 2j4rA1 ILE 74 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 2j4rA1 ILE 74 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.07 2j4rA1 ILE 74 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 2j4rA1 ILE 74 HD13 0.05 -0.06 -0.29 -0.04 0.88 0.53 2j4rA1 ASP 75 H 0.02 0.48 -0.04 -0.55 8.40 8.30 2j4rA1 ASP 75 HA 0.00 0.01 0.28 -0.75 4.63 4.16 2j4rA1 ASP 75 HB2 -0.02 0.11 0.06 -0.04 2.71 2.81 2j4rA1 ASP 75 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.58 2j4rA1 GLU 76 H -0.09 0.27 -0.61 -0.55 8.60 7.62 2j4rA1 GLU 76 HA -0.17 -0.03 0.40 -0.75 4.29 3.73 2j4rA1 GLU 76 HB2 -0.24 0.32 0.34 -0.04 2.09 2.47 2j4rA1 GLU 76 HB3 -0.84 0.01 0.16 -0.04 1.99 1.28 2j4rA1 GLU 76 HG2 -0.19 -0.03 0.06 -0.04 2.34 2.14 2j4rA1 GLU 76 HG3 -0.33 -0.08 0.02 -0.04 2.34 1.90 2j4rA1 PHE 77 H -0.17 0.65 0.02 -0.55 8.34 8.30 2j4rA1 PHE 77 HA -0.01 0.03 0.49 -0.75 4.62 4.38 2j4rA1 PHE 77 HB2 -0.02 0.02 0.06 -0.04 3.15 3.17 2j4rA1 PHE 77 HB3 -0.01 -0.06 0.12 -0.04 3.06 3.07 2j4rA1 PHE 77 HD2 -0.01 0.07 -0.05 -0.04 7.28 7.24 2j4rA1 PHE 77 HE2 -0.01 -0.07 -0.04 -0.04 7.38 7.23 2j4rA1 PHE 77 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.20 2j4rA1 LYS 78 H -0.00 0.35 -1.29 -0.55 8.42 6.92 2j4rA1 LYS 78 HA 0.02 0.01 0.23 -0.75 4.32 3.81 2j4rA1 LYS 78 HB2 0.01 -0.10 0.16 -0.04 1.87 1.90 2j4rA1 LYS 78 HB3 -0.00 0.07 0.07 -0.04 1.79 1.89 2j4rA1 LYS 78 HG2 0.03 0.00 -0.55 -0.04 1.46 0.90 2j4rA1 LYS 78 HG3 0.04 0.06 -0.17 -0.04 1.46 1.35 2j4rA1 LYS 78 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.58 2j4rA1 LYS 78 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 2j4rA1 LYS 78 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.86 2j4rA1 LYS 78 HE3 -0.01 0.06 0.02 -0.04 2.99 3.02 2j4rA1 VAL 79 H 0.08 0.16 -0.56 -0.55 8.24 7.38 2j4rA1 VAL 79 HA 0.03 0.02 0.42 -0.75 4.13 3.85 2j4rA1 VAL 79 HB -0.00 0.10 -0.32 -0.04 2.12 1.85 2j4rA1 VAL 79 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 2j4rA1 VAL 79 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.83 2j4rA1 GLU 80 H 0.01 0.13 0.32 -0.55 8.60 8.51 2j4rA1 GLU 80 HA 0.00 0.07 0.49 -0.75 4.29 4.10 2j4rA1 GLU 80 HB2 -0.00 -0.06 0.27 -0.04 2.09 2.26 2j4rA1 GLU 80 HB3 0.00 0.04 0.18 -0.04 1.99 2.17 2j4rA1 GLU 80 HG2 0.00 0.02 0.21 -0.04 2.34 2.53 2j4rA1 GLU 80 HG3 -0.00 0.10 0.17 -0.04 2.34 2.57 2j4rA1 ARG 81 H -0.01 0.30 -0.67 -0.55 8.46 7.54 2j4rA1 ARG 81 HA -0.01 -0.01 0.51 -0.75 4.34 4.07 2j4rA1 ARG 81 HB2 -0.02 0.04 -0.20 -0.04 1.90 1.68 2j4rA1 ARG 81 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 2j4rA1 ARG 81 HG2 -0.01 0.35 0.24 -0.04 1.67 2.20 2j4rA1 ARG 81 HG3 -0.02 -0.00 -0.01 -0.04 1.67 1.59 2j4rA1 ARG 81 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 2j4rA1 ARG 81 HD3 -0.01 -0.06 0.11 -0.04 3.22 3.22 2j4rA1 VAL 82 H -0.02 0.21 0.14 -0.55 8.24 8.02 2j4rA1 VAL 82 HA -0.04 0.31 1.09 -0.75 4.13 4.73 2j4rA1 VAL 82 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 2j4rA1 VAL 82 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 2j4rA1 VAL 82 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 2j4rA1 LYS 83 H -0.06 0.50 0.34 -0.55 8.42 8.65 2j4rA1 LYS 83 HA -0.03 0.19 0.95 -0.75 4.32 4.67 2j4rA1 LYS 83 HB2 -0.04 0.10 -0.04 -0.04 1.87 1.85 2j4rA1 LYS 83 HB3 -0.09 0.02 0.05 -0.04 1.79 1.73 2j4rA1 LYS 83 HG2 -0.09 0.00 -0.08 -0.04 1.46 1.26 2j4rA1 LYS 83 HG3 -0.09 -0.10 -0.26 -0.04 1.46 0.97 2j4rA1 LYS 83 HD2 -0.01 -0.01 0.16 -0.04 1.69 1.79 2j4rA1 LYS 83 HD3 0.01 0.07 0.03 -0.04 1.68 1.75 2j4rA1 LYS 83 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 2j4rA1 LYS 83 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2j4rA1 ALA 84 H -0.03 0.33 0.24 -0.55 8.40 8.39 2j4rA1 ALA 84 HA -0.05 0.11 1.03 -0.75 4.34 4.67 2j4rA1 ALA 84 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 2j4rA1 VAL 85 H -0.04 0.42 0.36 -0.55 8.24 8.43 2j4rA1 VAL 85 HA 0.02 0.38 1.13 -0.75 4.13 4.91 2j4rA1 VAL 85 HB 0.03 -0.06 0.12 -0.04 2.12 2.17 2j4rA1 VAL 85 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2j4rA1 VAL 85 HG23 -0.09 -0.05 -0.10 -0.04 0.95 0.67 2j4rA1 ALA 86 H 0.04 0.44 0.32 -0.55 8.40 8.66 2j4rA1 ALA 86 HA 0.04 0.15 0.79 -0.75 4.34 4.56 2j4rA1 ALA 86 HB3 0.08 0.02 -0.07 -0.04 1.41 1.40 2j4rA1 THR 87 H 0.03 0.40 0.24 -0.55 8.28 8.40 2j4rA1 THR 87 HA 0.03 0.10 0.45 -0.75 4.39 4.21 2j4rA1 THR 87 HB 0.01 -0.15 -0.07 -0.04 4.32 4.07 2j4rA1 THR 87 HG23 0.02 -0.02 0.11 -0.04 1.22 1.29 2j4rA1 GLU 88 H 0.03 0.18 0.23 -0.55 8.60 8.49 2j4rA1 GLU 88 HA 0.03 0.20 0.51 -0.75 4.29 4.27 2j4rA1 GLU 88 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 2j4rA1 GLU 88 HB3 0.03 0.19 0.07 -0.04 1.99 2.24 2j4rA1 GLU 88 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.22 2j4rA1 GLU 88 HG3 0.02 0.01 -0.31 -0.04 2.34 2.02 2j4rA1 ALA 89 H 0.01 -0.03 -0.24 -0.55 8.40 7.60 2j4rA1 ALA 89 HA 0.01 0.13 0.34 -0.75 4.34 4.06 2j4rA1 ALA 89 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2j4rA1 ILE 90 H -0.00 0.23 -0.53 -0.55 8.25 7.40 2j4rA1 ILE 90 HA -0.03 0.09 0.36 -0.75 4.18 3.84 2j4rA1 ILE 90 HB -0.06 0.01 0.03 -0.04 1.89 1.83 2j4rA1 ILE 90 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 2j4rA1 ILE 90 HG13 0.01 0.21 -0.04 -0.04 1.21 1.35 2j4rA1 ILE 90 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2j4rA1 ILE 90 HD13 0.05 0.02 -0.32 -0.04 0.88 0.58 2j4rA1 ARG 91 H 0.01 0.66 -0.58 -0.55 8.46 8.00 2j4rA1 ARG 91 HA 0.02 0.05 0.40 -0.75 4.34 4.07 2j4rA1 ARG 91 HB2 0.02 0.03 0.18 -0.04 1.90 2.09 2j4rA1 ARG 91 HB3 0.01 0.00 -0.02 -0.04 1.80 1.76 2j4rA1 ARG 91 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 2j4rA1 ARG 91 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 2j4rA1 ARG 91 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2j4rA1 ARG 91 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 2j4rA1 ARG 92 H 0.00 0.27 -0.35 -0.55 8.46 7.83 2j4rA1 ARG 92 HA 0.00 0.12 0.43 -0.75 4.34 4.14 2j4rA1 ARG 92 HB2 -0.00 0.05 -0.01 -0.04 1.90 1.89 2j4rA1 ARG 92 HB3 -0.00 0.03 0.04 -0.04 1.80 1.82 2j4rA1 ARG 92 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 2j4rA1 ARG 92 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.58 2j4rA1 ARG 92 HD2 -0.00 0.06 0.02 -0.04 3.22 3.26 2j4rA1 ARG 92 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2j4rA1 ALA 93 H -0.00 0.32 -0.67 -0.55 8.40 7.50 2j4rA1 ALA 93 HA -0.01 0.26 0.51 -0.75 4.34 4.36 2j4rA1 ALA 93 HB3 -0.02 -0.02 -0.14 -0.04 1.41 1.19 2j4rA1 LYS 94 H 0.00 0.48 0.21 -0.55 8.42 8.56 2j4rA1 LYS 94 HA 0.01 0.13 0.45 -0.75 4.32 4.16 2j4rA1 LYS 94 HB2 0.01 -0.07 0.18 -0.04 1.87 1.94 2j4rA1 LYS 94 HB3 0.01 -0.00 0.09 -0.04 1.79 1.85 2j4rA1 LYS 94 HG2 0.01 -0.00 0.11 -0.04 1.46 1.53 2j4rA1 LYS 94 HG3 0.00 0.18 0.23 -0.04 1.46 1.83 2j4rA1 LYS 94 HD2 0.01 -0.06 0.07 -0.04 1.69 1.67 2j4rA1 LYS 94 HD3 0.00 0.04 0.10 -0.04 1.68 1.78 2j4rA1 LYS 94 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 2j4rA1 LYS 94 HE3 0.00 0.38 0.18 -0.04 2.99 3.51 2j4rA1 ASN 95 H 0.01 0.10 -0.06 -0.55 8.53 8.03 2j4rA1 ASN 95 HA 0.04 0.12 0.56 -0.75 4.76 4.72 2j4rA1 ASN 95 HB2 0.05 -0.01 0.16 -0.04 2.88 3.04 2j4rA1 ASN 95 HB3 0.03 0.08 0.11 -0.04 2.79 2.96 2j4rA1 ASN 95 HD21 -0.01 -0.08 0.17 -0.04 7.03 7.07 2j4rA1 ASN 95 HD22 0.01 0.06 0.07 -0.04 7.74 7.83 2j4rA1 ALA 96 H 0.03 0.54 -0.92 -0.55 8.40 7.51 2j4rA1 ALA 96 HA 0.08 -0.01 0.36 -0.75 4.34 4.02 2j4rA1 ALA 96 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2j4rA1 GLU 97 H 0.05 0.31 -0.05 -0.55 8.60 8.37 2j4rA1 GLU 97 HA 0.06 0.10 0.48 -0.75 4.29 4.17 2j4rA1 GLU 97 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 2j4rA1 GLU 97 HB3 0.03 0.03 -0.01 -0.04 1.99 1.99 2j4rA1 GLU 97 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 2j4rA1 GLU 97 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2j4rA1 GLU 98 H 0.06 0.10 -0.27 -0.55 8.60 7.95 2j4rA1 GLU 98 HA 0.03 0.07 0.39 -0.75 4.29 4.03 2j4rA1 GLU 98 HB2 0.07 0.05 0.14 -0.04 2.09 2.31 2j4rA1 GLU 98 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 2j4rA1 GLU 98 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 2j4rA1 GLU 98 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2j4rA1 PHE 99 H 0.20 0.66 -0.20 -0.55 8.34 8.45 2j4rA1 PHE 99 HA 0.00 -0.01 0.39 -0.75 4.62 4.25 2j4rA1 PHE 99 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 2j4rA1 PHE 99 HB3 0.00 0.18 0.20 -0.04 3.06 3.40 2j4rA1 PHE 99 HD2 0.00 0.03 -0.03 -0.04 7.28 7.23 2j4rA1 PHE 99 HE2 0.00 0.02 -0.07 -0.04 7.38 7.29 2j4rA1 PHE 99 HZ 0.00 -0.01 -0.12 -0.04 7.32 7.15 2j4rA1 LEU 100 H 0.15 0.55 -0.06 -0.55 8.37 8.47 2j4rA1 LEU 100 HA -0.26 -0.04 0.33 -0.75 4.35 3.63 2j4rA1 LEU 100 HB2 0.04 0.07 0.22 -0.04 1.64 1.93 2j4rA1 LEU 100 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 2j4rA1 LEU 100 HG 0.04 0.10 0.05 -0.04 1.64 1.79 2j4rA1 LEU 100 HD13 0.21 -0.02 -0.02 -0.04 0.93 1.07 2j4rA1 LEU 100 HD23 0.08 0.03 -0.07 -0.04 0.89 0.88 2j4rA1 GLU 101 H -0.04 0.44 -0.55 -0.55 8.60 7.91 2j4rA1 GLU 101 HA -0.05 0.02 0.46 -0.75 4.29 3.96 2j4rA1 GLU 101 HB2 -0.01 0.13 0.24 -0.04 2.09 2.41 2j4rA1 GLU 101 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 2j4rA1 GLU 101 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2j4rA1 GLU 101 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2j4rA1 ARG 102 H -0.08 0.57 0.13 -0.55 8.46 8.53 2j4rA1 ARG 102 HA -0.06 -0.04 0.40 -0.75 4.34 3.89 2j4rA1 ARG 102 HB2 -0.12 0.13 0.21 -0.04 1.90 2.08 2j4rA1 ARG 102 HB3 -0.06 -0.06 -0.02 -0.04 1.80 1.62 2j4rA1 ARG 102 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 2j4rA1 ARG 102 HG3 -0.01 0.12 0.10 -0.04 1.67 1.85 2j4rA1 ARG 102 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2j4rA1 ARG 102 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 2j4rA1 VAL 103 H -0.34 0.54 -0.21 -0.55 8.24 7.68 2j4rA1 VAL 103 HA -0.17 -0.04 0.34 -0.75 4.13 3.51 2j4rA1 VAL 103 HB -0.31 0.19 0.05 -0.04 2.12 2.01 2j4rA1 VAL 103 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.67 2j4rA1 VAL 103 HG23 -0.80 0.00 -0.09 -0.04 0.95 0.03 2j4rA1 LYS 104 H -0.12 0.43 -0.31 -0.55 8.42 7.86 2j4rA1 LYS 104 HA -0.06 0.05 0.38 -0.75 4.32 3.94 2j4rA1 LYS 104 HB2 -0.06 0.06 0.21 -0.04 1.87 2.04 2j4rA1 LYS 104 HB3 -0.05 0.11 0.25 -0.04 1.79 2.05 2j4rA1 LYS 104 HG2 -0.03 -0.02 -0.20 -0.04 1.46 1.16 2j4rA1 LYS 104 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2j4rA1 LYS 104 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 2j4rA1 LYS 104 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 2j4rA1 LYS 104 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2j4rA1 LYS 104 HE3 -0.03 0.05 0.03 -0.04 2.99 3.00 2j4rA1 ARG 105 H -0.05 0.33 0.03 -0.55 8.46 8.21 2j4rA1 ARG 105 HA -0.03 0.18 0.78 -0.75 4.34 4.52 2j4rA1 ARG 105 HB2 -0.03 0.00 0.11 -0.04 1.90 1.95 2j4rA1 ARG 105 HB3 -0.02 0.01 -0.06 -0.04 1.80 1.69 2j4rA1 ARG 105 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.54 2j4rA1 ARG 105 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2j4rA1 ARG 105 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2j4rA1 ARG 105 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 2j4rA1 GLU 106 H -0.05 0.66 0.14 -0.55 8.60 8.80 2j4rA1 GLU 106 HA -0.02 0.05 0.47 -0.75 4.29 4.04 2j4rA1 GLU 106 HB2 -0.05 0.05 0.03 -0.04 2.09 2.07 2j4rA1 GLU 106 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 2j4rA1 GLU 106 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2j4rA1 GLU 106 HG3 -0.04 0.03 0.14 -0.04 2.34 2.43 2j4rA1 VAL 107 H -0.05 0.29 -0.17 -0.55 8.24 7.76 2j4rA1 VAL 107 HA -0.02 0.17 0.83 -0.75 4.13 4.36 2j4rA1 VAL 107 HB -0.04 0.14 -0.03 -0.04 2.12 2.14 2j4rA1 VAL 107 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 2j4rA1 VAL 107 HG23 -0.04 -0.04 -0.14 -0.04 0.95 0.69 2j4rA1 GLY 108 H -0.04 -0.02 -0.50 -0.55 8.43 7.33 2j4rA1 GLY 108 HA2 -0.03 0.37 0.49 -0.51 4.01 4.34 2j4rA1 GLY 108 HA3 -0.02 -0.04 0.42 -0.51 4.01 3.86 2j4rA1 LEU 109 H -0.04 0.31 0.05 -0.55 8.37 8.14 2j4rA1 LEU 109 HA -0.02 0.15 0.77 -0.75 4.35 4.49 2j4rA1 LEU 109 HB2 -0.02 0.12 -0.45 -0.04 1.64 1.25 2j4rA1 LEU 109 HB3 -0.04 -0.11 -0.19 -0.04 1.64 1.26 2j4rA1 LEU 109 HG -0.01 -0.01 -0.28 -0.04 1.64 1.30 2j4rA1 LEU 109 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.85 2j4rA1 LEU 109 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 2j4rA1 VAL 110 H -0.02 0.22 0.06 -0.55 8.24 7.95 2j4rA1 VAL 110 HA -0.03 0.13 0.79 -0.75 4.13 4.26 2j4rA1 VAL 110 HB -0.01 0.03 0.16 -0.04 2.12 2.26 2j4rA1 VAL 110 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 2j4rA1 VAL 110 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2j4rA1 VAL 111 H -0.03 0.21 0.12 -0.55 8.24 7.99 2j4rA1 VAL 111 HA 0.00 0.31 0.87 -0.75 4.13 4.56 2j4rA1 VAL 111 HB -0.00 -0.03 0.04 -0.04 2.12 2.08 2j4rA1 VAL 111 HG13 0.07 -0.03 -0.48 -0.04 0.97 0.48 2j4rA1 VAL 111 HG23 -0.02 0.02 -0.26 -0.04 0.95 0.66 2j4rA1 GLU 112 H 0.02 0.70 0.36 -0.55 8.60 9.13 2j4rA1 GLU 112 HA 0.03 0.14 0.91 -0.75 4.29 4.62 2j4rA1 GLU 112 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 2j4rA1 GLU 112 HB3 0.04 -0.02 0.16 -0.04 1.99 2.14 2j4rA1 GLU 112 HG2 0.06 0.14 -0.42 -0.04 2.34 2.07 2j4rA1 GLU 112 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2j4rA1 VAL 113 H 0.04 0.18 0.15 -0.55 8.24 8.07 2j4rA1 VAL 113 HA 0.05 0.06 0.59 -0.75 4.13 4.07 2j4rA1 VAL 113 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 2j4rA1 VAL 113 HG13 0.04 0.03 -0.22 -0.04 0.97 0.78 2j4rA1 VAL 113 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 2j4rA1 ILE 114 H 0.05 0.52 0.28 -0.55 8.25 8.56 2j4rA1 ILE 114 HA 0.06 0.22 0.91 -0.75 4.18 4.61 2j4rA1 ILE 114 HB 0.11 -0.08 0.05 -0.04 1.89 1.92 2j4rA1 ILE 114 HG12 0.08 0.04 0.01 -0.04 1.49 1.58 2j4rA1 ILE 114 HG13 0.09 0.02 -0.29 -0.04 1.21 0.99 2j4rA1 ILE 114 HG23 0.14 0.08 -0.29 -0.04 0.93 0.82 2j4rA1 ILE 114 HD13 0.22 -0.01 -0.17 -0.04 0.88 0.87 2j4rA1 THR 115 H 0.04 0.16 0.15 -0.55 8.28 8.08 2j4rA1 THR 115 HA 0.03 0.17 0.56 -0.75 4.39 4.40 2j4rA1 THR 115 HB 0.02 0.02 0.19 -0.04 4.32 4.51 2j4rA1 THR 115 HG23 0.02 0.06 0.04 -0.04 1.22 1.30 2j4rA1 PRO 116 HA 0.04 0.06 0.46 -0.51 4.44 4.49 2j4rA1 PRO 116 HB2 0.04 0.10 -0.08 -0.04 2.28 2.30 2j4rA1 PRO 116 HB3 0.04 -0.00 0.04 -0.04 2.02 2.06 2j4rA1 PRO 116 HG2 0.03 0.07 0.05 -0.04 2.03 2.15 2j4rA1 PRO 116 HG3 0.03 0.12 0.03 -0.04 2.03 2.17 2j4rA1 PRO 116 HD2 0.03 0.16 0.25 -0.04 3.68 4.08 2j4rA1 PRO 116 HD3 0.03 0.11 0.15 -0.04 3.65 3.90 2j4rA1 GLU 117 H 0.03 0.11 -0.23 -0.55 8.60 7.96 2j4rA1 GLU 117 HA 0.03 0.16 0.40 -0.75 4.29 4.13 2j4rA1 GLU 117 HB2 0.01 -0.04 0.01 -0.04 2.09 2.04 2j4rA1 GLU 117 HB3 0.01 0.11 -0.06 -0.04 1.99 2.02 2j4rA1 GLU 117 HG2 0.02 0.14 -0.02 -0.04 2.34 2.45 2j4rA1 GLU 117 HG3 0.04 0.02 -0.13 -0.04 2.34 2.23 2j4rA1 GLN 118 H 0.01 -0.01 -0.25 -0.55 8.47 7.68 2j4rA1 GLN 118 HA -0.09 0.16 0.32 -0.75 4.36 3.99 2j4rA1 GLN 118 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 2j4rA1 GLN 118 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 2j4rA1 GLN 118 HG2 0.02 0.06 -0.02 -0.04 2.40 2.42 2j4rA1 GLN 118 HG3 0.04 -0.00 -0.23 -0.04 2.39 2.15 2j4rA1 GLN 118 HE21 -0.73 0.10 -0.07 -0.04 6.97 6.23 2j4rA1 GLN 118 HE22 -1.99 -0.01 -0.11 -0.04 7.69 5.54 2j4rA1 GLU 119 H 0.07 0.45 -0.28 -0.55 8.60 8.29 2j4rA1 GLU 119 HA 0.27 0.04 0.28 -0.75 4.29 4.13 2j4rA1 GLU 119 HB2 0.07 0.11 -0.01 -0.04 2.09 2.23 2j4rA1 GLU 119 HB3 0.09 -0.10 -0.05 -0.04 1.99 1.90 2j4rA1 GLU 119 HG2 0.12 -0.02 -0.08 -0.04 2.34 2.31 2j4rA1 GLU 119 HG3 0.09 0.27 -0.07 -0.04 2.34 2.60 2j4rA1 GLY 120 H 0.05 0.27 -0.61 -0.55 8.43 7.60 2j4rA1 GLY 120 HA2 0.07 -0.05 0.32 -0.51 4.01 3.83 2j4rA1 GLY 120 HA3 0.04 0.11 0.20 -0.51 4.01 3.86 2j4rA1 ARG 121 H -0.01 0.46 -0.19 -0.55 8.46 8.16 2j4rA1 ARG 121 HA -0.01 0.03 0.30 -0.75 4.34 3.91 2j4rA1 ARG 121 HB2 -0.19 0.09 0.16 -0.04 1.90 1.92 2j4rA1 ARG 121 HB3 -0.15 0.03 -0.05 -0.04 1.80 1.58 2j4rA1 ARG 121 HG2 -0.09 0.00 -0.07 -0.04 1.67 1.46 2j4rA1 ARG 121 HG3 -0.06 0.05 -0.06 -0.04 1.67 1.56 2j4rA1 ARG 121 HD2 -0.10 0.05 -0.05 -0.04 3.22 3.07 2j4rA1 ARG 121 HD3 -0.07 0.03 -0.08 -0.04 3.22 3.05 2j4rA1 TYR 122 H -0.01 0.50 -0.19 -0.55 8.29 8.05 2j4rA1 TYR 122 HA 0.07 0.15 0.27 -0.75 4.56 4.30 2j4rA1 TYR 122 HB2 0.03 -0.03 0.09 -0.04 3.06 3.11 2j4rA1 TYR 122 HB3 0.02 -0.03 -0.13 -0.04 2.98 2.79 2j4rA1 TYR 122 HD2 0.02 -0.00 -0.25 -0.04 7.15 6.87 2j4rA1 TYR 122 HE2 0.00 0.04 -0.10 -0.04 6.85 6.75 2j4rA1 ALA 123 H 0.19 0.71 -0.13 -0.55 8.40 8.62 2j4rA1 ALA 123 HA 0.13 -0.10 -0.18 -0.75 4.34 3.44 2j4rA1 ALA 123 HB3 0.10 -0.00 0.00 -0.04 1.41 1.48 2j4rA1 TYR 124 H 0.24 0.70 -0.26 -0.55 8.29 8.42 2j4rA1 TYR 124 HA 0.06 -0.05 0.28 -0.75 4.56 4.10 2j4rA1 TYR 124 HB2 0.03 -0.04 -0.00 -0.04 3.06 3.01 2j4rA1 TYR 124 HB3 0.06 0.23 0.05 -0.04 2.98 3.27 2j4rA1 TYR 124 HD2 0.05 0.01 -0.31 -0.04 7.15 6.85 2j4rA1 TYR 124 HE2 0.05 0.06 -0.31 -0.04 6.85 6.60 2j4rA1 LEU 125 H 0.29 0.46 -0.34 -0.55 8.37 8.24 2j4rA1 LEU 125 HA 0.34 0.04 0.36 -0.75 4.35 4.33 2j4rA1 LEU 125 HB2 0.25 0.12 0.17 -0.04 1.64 2.14 2j4rA1 LEU 125 HB3 0.23 0.03 -0.06 -0.04 1.64 1.79 2j4rA1 LEU 125 HG 0.17 -0.01 -0.04 -0.04 1.64 1.72 2j4rA1 LEU 125 HD13 0.27 -0.00 -0.04 -0.04 0.93 1.11 2j4rA1 LEU 125 HD23 0.34 0.03 -0.09 -0.04 0.89 1.13 2j4rA1 ALA 126 H 0.20 0.44 -0.23 -0.55 8.40 8.27 2j4rA1 ALA 126 HA 0.36 0.09 0.31 -0.75 4.34 4.34 2j4rA1 ALA 126 HB3 0.25 0.01 -0.14 -0.04 1.41 1.50 2j4rA1 VAL 127 H 0.11 0.41 -0.40 -0.55 8.24 7.81 2j4rA1 VAL 127 HA 0.10 -0.03 0.43 -0.75 4.13 3.89 2j4rA1 VAL 127 HB -0.19 0.23 0.03 -0.04 2.12 2.14 2j4rA1 VAL 127 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 2j4rA1 VAL 127 HG23 0.05 0.07 -0.09 -0.04 0.95 0.94 2j4rA1 ALA 128 H -0.02 0.42 -0.20 -0.55 8.40 8.06 2j4rA1 ALA 128 HA -0.23 0.05 0.42 -0.75 4.34 3.83 2j4rA1 ALA 128 HB3 -0.29 0.04 -0.05 -0.04 1.41 1.07 2j4rA1 TYR 129 H 0.30 0.22 -0.49 -0.55 8.29 7.77 2j4rA1 TYR 129 HA 0.17 0.19 0.79 -0.75 4.56 4.96 2j4rA1 TYR 129 HB2 0.39 0.04 0.01 -0.04 3.06 3.46 2j4rA1 TYR 129 HB3 0.31 0.02 0.05 -0.04 2.98 3.32 2j4rA1 TYR 129 HD2 0.25 -0.02 -0.13 -0.04 7.15 7.21 2j4rA1 TYR 129 HE2 0.12 0.03 0.03 -0.04 6.85 6.98 2j4rA1 SER 130 H 0.17 0.34 -0.00 -0.55 8.46 8.41 2j4rA1 SER 130 HA -0.28 0.17 0.69 -0.75 4.49 4.31 2j4rA1 SER 130 HB2 -0.60 -0.08 0.10 -0.04 3.95 3.33 2j4rA1 SER 130 HB3 -0.46 -0.00 0.10 -0.04 3.93 3.52 2j4rA1 LEU 131 H -0.05 0.25 -0.13 -0.55 8.37 7.89 2j4rA1 LEU 131 HA -0.12 0.20 0.88 -0.75 4.35 4.55 2j4rA1 LEU 131 HB2 -0.09 0.17 0.04 -0.04 1.64 1.71 2j4rA1 LEU 131 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.44 2j4rA1 LEU 131 HG -0.06 -0.13 -0.26 -0.04 1.64 1.16 2j4rA1 LEU 131 HD13 -0.15 -0.02 -0.15 -0.04 0.93 0.56 2j4rA1 LEU 131 HD23 -0.54 0.03 0.01 -0.04 0.89 0.35 2j4rA1 LYS 132 H -0.12 -0.02 -0.33 -0.55 8.42 7.39 2j4rA1 LYS 132 HA -0.18 0.22 0.34 -0.75 4.32 3.95 2j4rA1 LYS 132 HB2 -0.13 -0.04 -0.46 -0.04 1.87 1.20 2j4rA1 LYS 132 HB3 -0.10 -0.05 0.17 -0.04 1.79 1.76 2j4rA1 LYS 132 HG2 -0.11 -0.07 0.06 -0.04 1.46 1.30 2j4rA1 LYS 132 HG3 -0.15 0.19 0.08 -0.04 1.46 1.54 2j4rA1 LYS 132 HD2 -0.10 -0.05 -0.05 -0.04 1.69 1.45 2j4rA1 LYS 132 HD3 -0.08 -0.06 0.00 -0.04 1.68 1.50 2j4rA1 LYS 132 HE2 -0.22 0.04 -0.16 -0.04 2.99 2.61 2j4rA1 LYS 132 HE3 -0.18 -0.08 -0.04 -0.04 2.99 2.65 2j4rA1 PRO 133 HA -0.08 0.02 0.33 -0.51 4.44 4.20 2j4rA1 PRO 133 HB2 -0.07 0.07 -0.14 -0.04 2.28 2.10 2j4rA1 PRO 133 HB3 -0.09 -0.04 -0.04 -0.04 2.02 1.81 2j4rA1 PRO 133 HG2 -0.16 0.01 -0.09 -0.04 2.03 1.75 2j4rA1 PRO 133 HG3 -0.19 -0.03 -0.17 -0.04 2.03 1.59 2j4rA1 PRO 133 HD2 -0.17 0.05 0.10 -0.04 3.68 3.62 2j4rA1 PRO 133 HD3 -0.13 0.07 -0.23 -0.04 3.65 3.33 2j4rA1 GLU 134 H -0.04 0.10 0.16 -0.55 8.60 8.27 2j4rA1 GLU 134 HA -0.03 0.17 0.96 -0.75 4.29 4.64 2j4rA1 GLU 134 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 2j4rA1 GLU 134 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.95 2j4rA1 GLU 134 HG2 -0.03 0.06 -0.03 -0.04 2.34 2.30 2j4rA1 GLU 134 HG3 -0.04 0.07 -0.04 -0.04 2.34 2.28 2j4rA1 GLY 135 H 0.00 0.08 0.16 -0.55 8.43 8.13 2j4rA1 GLY 135 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 2j4rA1 GLY 135 HA3 0.02 0.07 0.50 -0.51 4.01 4.09 2j4rA1 GLU 136 H 0.05 0.08 0.21 -0.55 8.60 8.40 2j4rA1 GLU 136 HA 0.10 0.19 0.71 -0.75 4.29 4.54 2j4rA1 GLU 136 HB2 0.09 -0.09 0.22 -0.04 2.09 2.27 2j4rA1 GLU 136 HB3 0.15 0.10 0.11 -0.04 1.99 2.30 2j4rA1 GLU 136 HG2 0.06 -0.08 0.06 -0.04 2.34 2.34 2j4rA1 GLU 136 HG3 0.07 0.09 0.05 -0.04 2.34 2.51 2j4rA1 VAL 137 H 0.15 0.60 0.45 -0.55 8.24 8.89 2j4rA1 VAL 137 HA 0.06 0.23 1.12 -0.75 4.13 4.79 2j4rA1 VAL 137 HB 0.07 -0.01 0.01 -0.04 2.12 2.15 2j4rA1 VAL 137 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 2j4rA1 VAL 137 HG23 -0.01 0.06 -0.29 -0.04 0.95 0.67 2j4rA1 CYS 138 H -0.00 0.47 0.28 -0.55 8.50 8.69 2j4rA1 CYS 138 HA -0.16 0.37 1.02 -0.75 4.58 5.06 2j4rA1 CYS 138 HB2 -0.07 0.04 -0.12 -0.04 2.97 2.78 2j4rA1 CYS 138 HB3 -0.14 -0.05 0.07 -0.04 2.97 2.81 2j4rA1 VAL 139 H -0.01 0.66 0.26 -0.55 8.24 8.60 2j4rA1 VAL 139 HA -0.08 0.18 0.75 -0.75 4.13 4.23 2j4rA1 VAL 139 HB 0.10 -0.06 0.15 -0.04 2.12 2.27 2j4rA1 VAL 139 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 2j4rA1 VAL 139 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.81 2j4rA1 VAL 140 H -0.12 0.66 0.33 -0.55 8.24 8.55 2j4rA1 VAL 140 HA -0.57 0.25 1.00 -0.75 4.13 4.06 2j4rA1 VAL 140 HB -0.14 -0.04 0.21 -0.04 2.12 2.11 2j4rA1 VAL 140 HG13 -0.82 -0.03 -0.16 -0.04 0.97 -0.08 2j4rA1 VAL 140 HG23 -0.38 0.06 -0.14 -0.04 0.95 0.45 2j4rA1 ASP 141 H -0.23 0.76 0.20 -0.55 8.40 8.57 2j4rA1 ASP 141 HA -0.00 0.18 0.99 -0.75 4.63 5.04 2j4rA1 ASP 141 HB2 -0.00 0.05 -0.05 -0.04 2.71 2.67 2j4rA1 ASP 141 HB3 -0.03 -0.04 0.19 -0.04 2.70 2.79 2j4rA1 GLN 142 H 0.00 0.41 0.10 -0.55 8.47 8.43 2j4rA1 GLN 142 HA -0.10 0.04 0.68 -0.75 4.36 4.22 2j4rA1 GLN 142 HB2 -0.56 0.05 0.04 -0.04 2.15 1.64 2j4rA1 GLN 142 HB3 0.03 -0.00 0.20 -0.04 2.02 2.22 2j4rA1 GLN 142 HG2 -0.06 0.04 0.00 -0.04 2.40 2.34 2j4rA1 GLN 142 HG3 -0.17 0.07 0.03 -0.04 2.39 2.27 2j4rA1 GLN 142 HE21 0.08 -0.22 -0.34 -0.04 6.97 6.44 2j4rA1 GLN 142 HE22 0.04 0.33 -0.08 -0.04 7.69 7.94 2j4rA1 GLY 143 H 0.01 0.49 0.23 -0.55 8.43 8.61 2j4rA1 GLY 143 HA2 0.04 0.10 0.89 -0.51 4.01 4.54 2j4rA1 GLY 143 HA3 0.03 -0.02 0.39 -0.51 4.01 3.89 2j4rA1 GLY 144 H 0.03 0.10 0.19 -0.55 8.43 8.20 2j4rA1 GLY 144 HA2 0.04 0.11 0.52 -0.51 4.01 4.16 2j4rA1 GLY 144 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2j4rA1 GLY 145 H 0.03 0.02 0.07 -0.55 8.43 8.00 2j4rA1 GLY 145 HA2 0.03 0.12 0.63 -0.51 4.01 4.28 2j4rA1 GLY 145 HA3 0.03 0.00 0.31 -0.51 4.01 3.84 2j4rA1 SER 146 H 0.03 0.05 -0.17 -0.55 8.46 7.83 2j4rA1 SER 146 HA 0.05 0.18 -0.03 -0.75 4.49 3.94 2j4rA1 SER 146 HB2 0.06 0.37 -0.01 -0.04 3.95 4.32 2j4rA1 SER 146 HB3 0.05 0.16 -0.32 -0.04 3.93 3.77 2j4rA1 THR 147 H 0.07 0.48 0.19 -0.55 8.28 8.47 2j4rA1 THR 147 HA -0.03 0.31 1.16 -0.75 4.39 5.08 2j4rA1 THR 147 HB 0.11 0.02 0.04 -0.04 4.32 4.45 2j4rA1 THR 147 HG23 -0.30 0.01 -0.43 -0.04 1.22 0.46 2j4rA1 GLU 148 H -0.09 0.49 0.24 -0.55 8.60 8.69 2j4rA1 GLU 148 HA 0.11 0.28 1.19 -0.75 4.29 5.12 2j4rA1 GLU 148 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.09 2j4rA1 GLU 148 HB3 0.03 0.07 -0.09 -0.04 1.99 1.96 2j4rA1 GLU 148 HG2 0.04 0.14 -0.09 -0.04 2.34 2.39 2j4rA1 GLU 148 HG3 0.06 0.00 -0.15 -0.04 2.34 2.21 2j4rA1 TYR 149 H 0.29 0.71 0.35 -0.55 8.29 9.09 2j4rA1 TYR 149 HA -0.14 0.25 0.99 -0.75 4.56 4.90 2j4rA1 TYR 149 HB2 0.15 -0.03 0.17 -0.04 3.06 3.31 2j4rA1 TYR 149 HB3 -0.16 0.09 -0.02 -0.04 2.98 2.85 2j4rA1 TYR 149 HD2 -0.06 0.03 -0.16 -0.04 7.15 6.93 2j4rA1 TYR 149 HE2 -0.12 -0.02 -0.15 -0.04 6.85 6.52 2j4rA1 VAL 150 H -0.18 0.77 0.28 -0.55 8.24 8.56 2j4rA1 VAL 150 HA 0.05 0.26 1.20 -0.75 4.13 4.90 2j4rA1 VAL 150 HB 0.19 -0.08 0.13 -0.04 2.12 2.32 2j4rA1 VAL 150 HG13 -0.11 0.02 -0.20 -0.04 0.97 0.63 2j4rA1 VAL 150 HG23 0.03 0.03 -0.24 -0.04 0.95 0.74 2j4rA1 PHE 151 H 0.32 0.75 0.39 -0.55 8.34 9.25 2j4rA1 PHE 151 HA 0.15 0.40 1.15 -0.75 4.62 5.57 2j4rA1 PHE 151 HB2 0.05 -0.14 0.16 -0.04 3.15 3.18 2j4rA1 PHE 151 HB3 0.09 0.06 0.10 -0.04 3.06 3.27 2j4rA1 PHE 151 HD2 0.13 0.09 -0.09 -0.04 7.28 7.37 2j4rA1 PHE 151 HE2 0.31 -0.01 -0.13 -0.04 7.38 7.51 2j4rA1 PHE 151 HZ 0.35 0.14 -0.07 -0.04 7.32 7.70 2j4rA1 GLY 152 H 0.28 0.58 0.45 -0.55 8.43 9.19 2j4rA1 GLY 152 HA2 0.09 -0.09 0.53 -0.51 4.01 4.03 2j4rA1 GLY 152 HA3 0.03 0.24 0.57 -0.51 4.01 4.35 2j4rA1 LYS 153 H 0.14 0.58 0.28 -0.55 8.42 8.87 2j4rA1 LYS 153 HA 0.10 0.23 0.85 -0.75 4.32 4.75 2j4rA1 LYS 153 HB2 0.08 -0.04 -0.10 -0.04 1.87 1.77 2j4rA1 LYS 153 HB3 0.07 -0.04 0.04 -0.04 1.79 1.82 2j4rA1 LYS 153 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 2j4rA1 LYS 153 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.36 2j4rA1 LYS 153 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2j4rA1 LYS 153 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 2j4rA1 LYS 153 HE2 0.03 0.02 -0.09 -0.04 2.99 2.91 2j4rA1 LYS 153 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.93 2j4rA1 GLY 154 H 0.02 0.24 0.09 -0.55 8.43 8.23 2j4rA1 GLY 154 HA2 -0.12 0.16 0.33 -0.51 4.01 3.87 2j4rA1 GLY 154 HA3 0.00 -0.02 0.40 -0.51 4.01 3.88 2j4rA1 TYR 155 H 0.14 0.11 0.16 -0.55 8.29 8.15 2j4rA1 TYR 155 HA 0.22 0.13 0.51 -0.75 4.56 4.66 2j4rA1 TYR 155 HB2 0.09 -0.02 0.10 -0.04 3.06 3.20 2j4rA1 TYR 155 HB3 0.12 -0.00 0.18 -0.04 2.98 3.23 2j4rA1 TYR 155 HD2 0.12 -0.03 0.00 -0.04 7.15 7.20 2j4rA1 TYR 155 HE2 0.16 0.02 -0.10 -0.04 6.85 6.88 2j4rA1 LYS 156 H 0.20 0.70 -0.57 -0.55 8.42 8.19 2j4rA1 LYS 156 HA 0.09 0.12 0.88 -0.75 4.32 4.66 2j4rA1 LYS 156 HB2 0.09 -0.03 -0.03 -0.04 1.87 1.85 2j4rA1 LYS 156 HB3 0.10 0.23 0.17 -0.04 1.79 2.25 2j4rA1 LYS 156 HG2 0.03 -0.07 -0.45 -0.04 1.46 0.94 2j4rA1 LYS 156 HG3 0.04 0.03 -0.09 -0.04 1.46 1.39 2j4rA1 LYS 156 HD2 0.05 -0.00 -0.05 -0.04 1.69 1.65 2j4rA1 LYS 156 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 2j4rA1 LYS 156 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2j4rA1 LYS 156 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.84 2j4rA1 VAL 157 H -0.04 0.18 0.10 -0.55 8.24 7.92 2j4rA1 VAL 157 HA -0.36 0.17 0.87 -0.75 4.13 4.05 2j4rA1 VAL 157 HB -0.13 -0.02 0.07 -0.04 2.12 1.99 2j4rA1 VAL 157 HG13 -0.23 -0.01 -0.27 -0.04 0.97 0.41 2j4rA1 VAL 157 HG23 -0.48 0.01 -0.16 -0.04 0.95 0.27 2j4rA1 ARG 158 H -0.03 0.54 0.54 -0.55 8.46 8.96 2j4rA1 ARG 158 HA 0.00 0.06 0.54 -0.75 4.34 4.19 2j4rA1 ARG 158 HB2 0.11 -0.02 -0.14 -0.04 1.90 1.82 2j4rA1 ARG 158 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.71 2j4rA1 ARG 158 HG2 0.05 -0.05 -0.06 -0.04 1.67 1.58 2j4rA1 ARG 158 HG3 0.08 0.00 -0.11 -0.04 1.67 1.61 2j4rA1 ARG 158 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2j4rA1 ARG 158 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2j4rA1 GLU 159 H 0.11 0.39 0.25 -0.55 8.60 8.81 2j4rA1 GLU 159 HA 0.03 0.12 0.63 -0.75 4.29 4.32 2j4rA1 GLU 159 HB2 -0.00 0.12 -0.08 -0.04 2.09 2.08 2j4rA1 GLU 159 HB3 0.02 -0.04 -0.07 -0.04 1.99 1.86 2j4rA1 GLU 159 HG2 0.13 -0.04 -0.36 -0.04 2.34 2.03 2j4rA1 GLU 159 HG3 0.07 -0.05 -0.07 -0.04 2.34 2.24 2j4rA1 VAL 160 H 0.06 0.24 0.15 -0.55 8.24 8.15 2j4rA1 VAL 160 HA 0.15 0.36 1.17 -0.75 4.13 5.05 2j4rA1 VAL 160 HB 0.03 -0.06 0.08 -0.04 2.12 2.13 2j4rA1 VAL 160 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2j4rA1 VAL 160 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.69 2j4rA1 ILE 161 H 0.21 0.72 0.33 -0.55 8.25 8.97 2j4rA1 ILE 161 HA 0.09 0.16 0.95 -0.75 4.18 4.63 2j4rA1 ILE 161 HB 0.23 -0.03 0.10 -0.04 1.89 2.16 2j4rA1 ILE 161 HG12 0.07 0.09 -0.07 -0.04 1.49 1.54 2j4rA1 ILE 161 HG13 0.09 0.05 -0.21 -0.04 1.21 1.09 2j4rA1 ILE 161 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2j4rA1 ILE 161 HD13 0.32 0.00 -0.18 -0.04 0.88 0.98 2j4rA1 SER 162 H 0.07 0.24 0.11 -0.55 8.46 8.34 2j4rA1 SER 162 HA 0.11 0.22 1.02 -0.75 4.49 5.09 2j4rA1 SER 162 HB2 0.06 -0.06 -0.16 -0.04 3.95 3.75 2j4rA1 SER 162 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 2j4rA1 LEU 163 H 0.13 0.64 0.28 -0.55 8.37 8.88 2j4rA1 LEU 163 HA 0.06 0.26 0.88 -0.75 4.35 4.79 2j4rA1 LEU 163 HB2 0.14 0.01 0.16 -0.04 1.64 1.90 2j4rA1 LEU 163 HB3 0.06 -0.11 0.02 -0.04 1.64 1.57 2j4rA1 LEU 163 HG -0.02 0.09 -0.03 -0.04 1.64 1.63 2j4rA1 LEU 163 HD13 0.06 0.05 -0.36 -0.04 0.93 0.63 2j4rA1 LEU 163 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 2j4rA1 PRO 164 HA 0.06 0.07 0.38 -0.51 4.44 4.44 2j4rA1 PRO 164 HB2 0.07 0.01 0.09 -0.04 2.28 2.41 2j4rA1 PRO 164 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 2j4rA1 PRO 164 HG2 0.12 0.02 -0.01 -0.04 2.03 2.11 2j4rA1 PRO 164 HG3 0.07 0.08 0.07 -0.04 2.03 2.22 2j4rA1 PRO 164 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 2j4rA1 PRO 164 HD3 0.05 0.22 0.25 -0.04 3.65 4.13 2j4rA1 ILE 165 H 0.10 0.04 -0.78 -0.55 8.25 7.06 2j4rA1 ILE 165 HA 0.16 0.05 0.30 -0.75 4.18 3.94 2j4rA1 ILE 165 HB 0.13 -0.01 0.05 -0.04 1.89 2.01 2j4rA1 ILE 165 HG12 0.06 0.08 -0.03 -0.04 1.49 1.56 2j4rA1 ILE 165 HG13 0.09 -0.10 -0.10 -0.04 1.21 1.06 2j4rA1 ILE 165 HG23 0.26 0.02 -0.06 -0.04 0.93 1.10 2j4rA1 ILE 165 HD13 0.09 -0.00 0.03 -0.04 0.88 0.96 2j4rA1 GLY 166 H 0.07 0.50 0.44 -0.55 8.43 8.89 2j4rA1 GLY 166 HA2 0.06 -0.02 0.08 -0.51 4.01 3.62 2j4rA1 GLY 166 HA3 0.05 0.09 0.29 -0.51 4.01 3.93 2j4rA1 ILE 167 H 0.07 0.32 0.14 -0.55 8.25 8.22 2j4rA1 ILE 167 HA 0.11 0.05 0.22 -0.75 4.18 3.82 2j4rA1 ILE 167 HB 0.06 -0.06 0.11 -0.04 1.89 1.96 2j4rA1 ILE 167 HG12 0.07 0.20 0.07 -0.04 1.49 1.79 2j4rA1 ILE 167 HG13 0.09 -0.08 -0.08 -0.04 1.21 1.11 2j4rA1 ILE 167 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 2j4rA1 ILE 167 HD13 0.14 -0.01 -0.24 -0.04 0.88 0.73 2j4rA1 VAL 168 H 0.04 0.25 -0.28 -0.55 8.24 7.70 2j4rA1 VAL 168 HA 0.04 0.08 0.49 -0.75 4.13 3.98 2j4rA1 VAL 168 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 2j4rA1 VAL 168 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 2j4rA1 VAL 168 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2j4rA1 ASN 169 H 0.02 0.16 0.09 -0.55 8.53 8.25 2j4rA1 ASN 169 HA -0.02 0.07 0.50 -0.75 4.76 4.56 2j4rA1 ASN 169 HB2 -0.02 0.05 0.00 -0.04 2.88 2.86 2j4rA1 ASN 169 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 2j4rA1 ASN 169 HD21 0.03 0.09 0.20 -0.04 7.03 7.30 2j4rA1 ASN 169 HD22 0.01 0.02 0.10 -0.04 7.74 7.83 2j4rA1 LEU 170 H 0.05 0.81 -0.16 -0.55 8.37 8.52 2j4rA1 LEU 170 HA 0.08 0.03 0.35 -0.75 4.35 4.06 2j4rA1 LEU 170 HB2 0.13 -0.02 -0.25 -0.04 1.64 1.45 2j4rA1 LEU 170 HB3 0.13 0.03 -0.18 -0.04 1.64 1.58 2j4rA1 LEU 170 HG 0.30 -0.01 -0.10 -0.04 1.64 1.78 2j4rA1 LEU 170 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.05 2j4rA1 LEU 170 HD23 0.18 -0.00 -0.15 -0.04 0.89 0.88 2j4rA1 THR 171 H 0.03 0.35 -0.46 -0.55 8.28 7.66 2j4rA1 THR 171 HA -0.23 -0.02 0.52 -0.75 4.39 3.91 2j4rA1 THR 171 HB 0.06 0.13 0.27 -0.04 4.32 4.75 2j4rA1 THR 171 HG23 0.21 -0.03 -0.12 -0.04 1.22 1.25 2j4rA1 GLU 172 H -0.02 0.30 -0.10 -0.55 8.60 8.23 2j4rA1 GLU 172 HA -0.00 0.09 0.49 -0.75 4.29 4.12 2j4rA1 GLU 172 HB2 -0.02 -0.00 0.21 -0.04 2.09 2.23 2j4rA1 GLU 172 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 2j4rA1 GLU 172 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2j4rA1 GLU 172 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 2j4rA1 THR 173 H -0.14 0.51 -0.13 -0.55 8.28 7.97 2j4rA1 THR 173 HA -0.25 0.03 0.36 -0.75 4.39 3.78 2j4rA1 THR 173 HB -0.58 -0.02 0.17 -0.04 4.32 3.84 2j4rA1 THR 173 HG23 -0.97 -0.02 -0.13 -0.04 1.22 0.06 2j4rA1 PHE 174 H -0.22 0.33 0.00 -0.55 8.34 7.90 2j4rA1 PHE 174 HA -0.05 0.08 0.52 -0.75 4.62 4.42 2j4rA1 PHE 174 HB2 -0.50 0.06 0.07 -0.04 3.15 2.74 2j4rA1 PHE 174 HB3 -0.02 0.02 0.04 -0.04 3.06 3.06 2j4rA1 PHE 174 HD2 -0.09 0.15 0.01 -0.04 7.28 7.31 2j4rA1 PHE 174 HE2 -0.38 -0.03 -0.04 -0.04 7.38 6.89 2j4rA1 PHE 174 HZ -1.05 -0.02 -0.02 -0.04 7.32 6.18 2j4rA1 PHE 175 H -0.12 0.32 -0.22 -0.55 8.34 7.78 2j4rA1 PHE 175 HA 0.04 -0.03 0.91 -0.75 4.62 4.79 2j4rA1 PHE 175 HB2 -0.00 0.24 0.21 -0.04 3.15 3.57 2j4rA1 PHE 175 HB3 -0.02 0.03 0.06 -0.04 3.06 3.09 2j4rA1 PHE 175 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.10 2j4rA1 PHE 175 HE2 -0.27 -0.11 -0.09 -0.04 7.38 6.87 2j4rA1 PHE 175 HZ -1.43 -0.01 -0.09 -0.04 7.32 5.75 2j4rA1 LYS 176 H 0.15 0.03 0.19 -0.55 8.42 8.24 2j4rA1 LYS 176 HA 0.05 0.28 0.86 -0.75 4.32 4.76 2j4rA1 LYS 176 HB2 0.05 -0.09 0.07 -0.04 1.87 1.86 2j4rA1 LYS 176 HB3 0.03 -0.02 0.12 -0.04 1.79 1.87 2j4rA1 LYS 176 HG2 0.04 0.06 -0.27 -0.04 1.46 1.23 2j4rA1 LYS 176 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 2j4rA1 LYS 176 HD2 0.00 -0.11 0.04 -0.04 1.69 1.58 2j4rA1 LYS 176 HD3 0.00 0.23 -0.10 -0.04 1.68 1.77 2j4rA1 LYS 176 HE2 -0.07 0.35 0.05 -0.04 2.99 3.28 2j4rA1 LYS 176 HE3 -0.04 -0.13 0.01 -0.04 2.99 2.79 2j4rA1 GLN 177 H 0.08 0.03 0.07 -0.55 8.47 8.10 2j4rA1 GLN 177 HA 0.02 0.17 0.81 -0.75 4.36 4.61 2j4rA1 GLN 177 HB2 0.02 -0.18 0.08 -0.04 2.15 2.02 2j4rA1 GLN 177 HB3 0.00 0.18 -0.04 -0.04 2.02 2.12 2j4rA1 GLN 177 HG2 0.02 0.09 -0.04 -0.04 2.40 2.43 2j4rA1 GLN 177 HG3 0.03 -0.11 -0.34 -0.04 2.39 1.93 2j4rA1 GLN 177 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2j4rA1 GLN 177 HE22 0.01 0.09 -0.04 -0.04 7.69 7.71 2j4rA1 ASP 178 H -0.00 0.19 0.02 -0.55 8.40 8.05 2j4rA1 ASP 178 HA -0.06 0.13 0.86 -0.75 4.63 4.80 2j4rA1 ASP 178 HB2 -0.01 0.04 -0.10 -0.04 2.71 2.60 2j4rA1 ASP 178 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 2j4rA1 PRO 179 HA -0.12 0.01 0.37 -0.51 4.44 4.20 2j4rA1 PRO 179 HB2 -0.11 0.33 0.02 -0.04 2.28 2.48 2j4rA1 PRO 179 HB3 -0.08 0.28 -0.29 -0.04 2.02 1.89 2j4rA1 PRO 179 HG2 -0.04 -0.01 -0.13 -0.04 2.03 1.81 2j4rA1 PRO 179 HG3 -0.03 0.11 -0.32 -0.04 2.03 1.74 2j4rA1 PRO 179 HD2 -0.02 0.08 0.29 -0.04 3.68 3.99 2j4rA1 PRO 179 HD3 -0.02 -0.03 -0.02 -0.04 3.65 3.54 2j4rA1 PRO 180 HA -0.03 -0.06 0.58 -0.51 4.44 4.42 2j4rA1 PRO 180 HB2 -0.08 -0.02 0.10 -0.04 2.28 2.24 2j4rA1 PRO 180 HB3 -0.22 -0.02 0.20 -0.04 2.02 1.93 2j4rA1 PRO 180 HG2 -0.33 0.06 0.00 -0.04 2.03 1.73 2j4rA1 PRO 180 HG3 -1.08 -0.03 0.06 -0.04 2.03 0.94 2j4rA1 PRO 180 HD2 -0.28 0.23 0.23 -0.04 3.68 3.82 2j4rA1 PRO 180 HD3 -0.37 0.06 0.24 -0.04 3.65 3.54 2j4rA1 THR 181 H 0.05 -0.00 0.23 -0.55 8.28 8.01 2j4rA1 THR 181 HA 0.02 0.27 0.63 -0.75 4.39 4.57 2j4rA1 THR 181 HB 0.05 -0.01 0.17 -0.04 4.32 4.49 2j4rA1 THR 181 HG23 0.04 0.04 0.06 -0.04 1.22 1.32 2j4rA1 GLU 182 H 0.05 0.21 0.16 -0.55 8.60 8.48 2j4rA1 GLU 182 HA 0.10 0.15 0.37 -0.75 4.29 4.15 2j4rA1 GLU 182 HB2 0.06 -0.04 0.13 -0.04 2.09 2.21 2j4rA1 GLU 182 HB3 0.08 0.04 0.00 -0.04 1.99 2.07 2j4rA1 GLU 182 HG2 0.07 0.06 0.02 -0.04 2.34 2.45 2j4rA1 GLU 182 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 2j4rA1 GLU 183 H 0.09 0.09 -0.10 -0.55 8.60 8.13 2j4rA1 GLU 183 HA 0.11 0.12 0.43 -0.75 4.29 4.20 2j4rA1 GLU 183 HB2 0.09 -0.06 0.11 -0.04 2.09 2.19 2j4rA1 GLU 183 HB3 0.10 0.06 0.00 -0.04 1.99 2.11 2j4rA1 GLU 183 HG2 0.07 0.04 0.04 -0.04 2.34 2.45 2j4rA1 GLU 183 HG3 0.06 -0.03 0.07 -0.04 2.34 2.40 2j4rA1 GLU 184 H 0.14 0.04 -0.16 -0.55 8.60 8.07 2j4rA1 GLU 184 HA 0.23 0.07 0.42 -0.75 4.29 4.26 2j4rA1 GLU 184 HB2 0.21 0.09 0.19 -0.04 2.09 2.54 2j4rA1 GLU 184 HB3 0.36 0.37 0.18 -0.04 1.99 2.87 2j4rA1 GLU 184 HG2 0.14 0.11 0.17 -0.04 2.34 2.71 2j4rA1 GLU 184 HG3 0.12 -0.14 0.16 -0.04 2.34 2.44 2j4rA1 VAL 185 H 0.21 0.49 -0.23 -0.55 8.24 8.15 2j4rA1 VAL 185 HA 0.40 -0.00 0.33 -0.75 4.13 4.11 2j4rA1 VAL 185 HB 0.25 0.12 0.04 -0.04 2.12 2.49 2j4rA1 VAL 185 HG13 0.51 -0.02 -0.07 -0.04 0.97 1.36 2j4rA1 VAL 185 HG23 0.05 0.09 -0.08 -0.04 0.95 0.97 2j4rA1 LYS 186 H 0.23 0.40 -0.39 -0.55 8.42 8.11 2j4rA1 LYS 186 HA 0.30 0.02 0.49 -0.75 4.32 4.38 2j4rA1 LYS 186 HB2 0.17 0.16 0.24 -0.04 1.87 2.39 2j4rA1 LYS 186 HB3 0.15 0.01 0.16 -0.04 1.79 2.07 2j4rA1 LYS 186 HG2 0.14 -0.05 0.03 -0.04 1.46 1.54 2j4rA1 LYS 186 HG3 0.13 0.01 0.02 -0.04 1.46 1.58 2j4rA1 LYS 186 HD2 0.08 0.00 -0.02 -0.04 1.69 1.71 2j4rA1 LYS 186 HD3 0.09 -0.03 -0.00 -0.04 1.68 1.70 2j4rA1 LYS 186 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 2j4rA1 LYS 186 HE3 0.11 0.02 -0.07 -0.04 2.99 3.01 2j4rA1 ARG 187 H 0.21 0.62 0.10 -0.55 8.46 8.84 2j4rA1 ARG 187 HA 0.15 0.01 0.44 -0.75 4.34 4.19 2j4rA1 ARG 187 HB2 0.32 0.13 0.13 -0.04 1.90 2.43 2j4rA1 ARG 187 HB3 0.33 -0.04 0.04 -0.04 1.80 2.09 2j4rA1 ARG 187 HG2 0.15 -0.02 0.04 -0.04 1.67 1.79 2j4rA1 ARG 187 HG3 0.16 0.05 0.01 -0.04 1.67 1.85 2j4rA1 ARG 187 HD2 0.14 -0.01 0.00 -0.04 3.22 3.32 2j4rA1 ARG 187 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.25 2j4rA1 PHE 188 H 0.24 0.51 -0.38 -0.55 8.34 8.16 2j4rA1 PHE 188 HA -1.21 -0.02 0.40 -0.75 4.62 3.04 2j4rA1 PHE 188 HB2 -0.12 0.03 0.06 -0.04 3.15 3.08 2j4rA1 PHE 188 HB3 -0.06 0.30 0.17 -0.04 3.06 3.43 2j4rA1 PHE 188 HD2 -0.91 0.08 -0.05 -0.04 7.28 6.36 2j4rA1 PHE 188 HE2 -0.48 -0.04 -0.07 -0.04 7.38 6.75 2j4rA1 PHE 188 HZ -0.04 0.10 0.06 -0.04 7.32 7.40 2j4rA1 PHE 189 H 0.21 0.49 -0.15 -0.55 8.34 8.33 2j4rA1 PHE 189 HA -0.28 -0.00 0.52 -0.75 4.62 4.10 2j4rA1 PHE 189 HB2 0.09 0.13 0.17 -0.04 3.15 3.50 2j4rA1 PHE 189 HB3 -0.00 -0.02 -0.01 -0.04 3.06 2.98 2j4rA1 PHE 189 HD2 0.06 0.03 -0.00 -0.04 7.28 7.33 2j4rA1 PHE 189 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.29 2j4rA1 PHE 189 HZ -0.57 -0.02 -0.02 -0.04 7.32 6.67 2j4rA1 GLU 190 H 0.09 0.50 -0.16 -0.55 8.60 8.48 2j4rA1 GLU 190 HA 0.04 0.05 0.44 -0.75 4.29 4.06 2j4rA1 GLU 190 HB2 0.09 0.08 0.21 -0.04 2.09 2.42 2j4rA1 GLU 190 HB3 0.07 -0.04 0.00 -0.04 1.99 1.98 2j4rA1 GLU 190 HG2 0.07 -0.02 0.03 -0.04 2.34 2.38 2j4rA1 GLU 190 HG3 0.11 0.14 -0.01 -0.04 2.34 2.54 2j4rA1 PHE 191 H 0.01 0.61 -0.11 -0.55 8.34 8.30 2j4rA1 PHE 191 HA -0.06 -0.01 0.37 -0.75 4.62 4.16 2j4rA1 PHE 191 HB2 -0.11 0.03 0.12 -0.04 3.15 3.15 2j4rA1 PHE 191 HB3 -0.71 0.17 0.21 -0.04 3.06 2.69 2j4rA1 PHE 191 HD2 -0.22 0.04 -0.02 -0.04 7.28 7.04 2j4rA1 PHE 191 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2j4rA1 PHE 191 HZ 0.04 -0.04 -0.08 -0.04 7.32 7.19 2j4rA1 LEU 192 H -0.36 0.69 -0.01 -0.55 8.37 8.14 2j4rA1 LEU 192 HA -0.47 -0.08 0.30 -0.75 4.35 3.35 2j4rA1 LEU 192 HB2 -0.52 0.17 0.18 -0.04 1.64 1.43 2j4rA1 LEU 192 HB3 -0.13 0.04 -0.08 -0.04 1.64 1.43 2j4rA1 LEU 192 HG -0.21 -0.04 -0.02 -0.04 1.64 1.32 2j4rA1 LEU 192 HD13 -0.74 -0.00 -0.02 -0.04 0.93 0.12 2j4rA1 LEU 192 HD23 -0.37 -0.02 -0.24 -0.04 0.89 0.22 2j4rA1 GLU 193 H -0.12 0.53 -0.58 -0.55 8.60 7.89 2j4rA1 GLU 193 HA -0.07 -0.04 0.38 -0.75 4.29 3.80 2j4rA1 GLU 193 HB2 -0.04 0.28 0.30 -0.04 2.09 2.59 2j4rA1 GLU 193 HB3 -0.05 -0.07 0.00 -0.04 1.99 1.84 2j4rA1 GLU 193 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 2j4rA1 GLU 193 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 2j4rA1 LYS 194 H -0.15 0.59 0.11 -0.55 8.42 8.42 2j4rA1 LYS 194 HA -0.10 -0.00 0.41 -0.75 4.32 3.88 2j4rA1 LYS 194 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 2j4rA1 LYS 194 HB3 -0.21 0.07 0.24 -0.04 1.79 1.86 2j4rA1 LYS 194 HG2 -0.11 0.00 -0.28 -0.04 1.46 1.04 2j4rA1 LYS 194 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.35 2j4rA1 LYS 194 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2j4rA1 LYS 194 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2j4rA1 LYS 194 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.97 2j4rA1 LYS 194 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 2j4rA1 GLU 195 H -0.51 0.52 -0.08 -0.55 8.60 7.98 2j4rA1 GLU 195 HA -0.20 0.03 0.40 -0.75 4.29 3.77 2j4rA1 GLU 195 HB2 -0.79 0.09 0.01 -0.04 2.09 1.36 2j4rA1 GLU 195 HB3 -0.29 -0.07 -0.07 -0.04 1.99 1.52 2j4rA1 GLU 195 HG2 -0.56 0.01 -0.02 -0.04 2.34 1.74 2j4rA1 GLU 195 HG3 -0.24 -0.09 -0.03 -0.04 2.34 1.94 2j4rA1 LEU 196 H -0.22 0.68 -0.16 -0.55 8.37 8.12 2j4rA1 LEU 196 HA -0.17 -0.00 0.57 -0.75 4.35 3.98 2j4rA1 LEU 196 HB2 -0.11 0.47 0.15 -0.04 1.64 2.11 2j4rA1 LEU 196 HB3 -0.04 -0.00 -0.08 -0.04 1.64 1.48 2j4rA1 LEU 196 HG -0.00 -0.04 -0.01 -0.04 1.64 1.55 2j4rA1 LEU 196 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 2j4rA1 LEU 196 HD23 0.05 0.01 -0.18 -0.04 0.89 0.72 2j4rA1 SER 197 H -0.12 0.66 -0.05 -0.55 8.46 8.40 2j4rA1 SER 197 HA -0.12 0.01 0.41 -0.75 4.49 4.04 2j4rA1 SER 197 HB2 -0.09 0.10 0.09 -0.04 3.95 4.01 2j4rA1 SER 197 HB3 -0.09 -0.05 0.09 -0.04 3.93 3.84 2j4rA1 LYS 198 H -0.12 0.22 -0.68 -0.55 8.42 7.28 2j4rA1 LYS 198 HA -0.09 0.08 0.42 -0.75 4.32 3.97 2j4rA1 LYS 198 HB2 -0.10 0.11 0.05 -0.04 1.87 1.89 2j4rA1 LYS 198 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.66 2j4rA1 LYS 198 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.30 2j4rA1 LYS 198 HG3 -0.10 0.18 0.05 -0.04 1.46 1.54 2j4rA1 LYS 198 HD2 -0.08 0.01 0.06 -0.04 1.69 1.65 2j4rA1 LYS 198 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 2j4rA1 LYS 198 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 2j4rA1 LYS 198 HE3 -0.08 0.10 -0.11 -0.04 2.99 2.86 2j4rA1 VAL 199 H -0.14 0.44 -0.23 -0.55 8.24 7.76 2j4rA1 VAL 199 HA -0.05 0.17 0.74 -0.75 4.13 4.23 2j4rA1 VAL 199 HB 0.20 -0.06 0.03 -0.04 2.12 2.25 2j4rA1 VAL 199 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.63 2j4rA1 VAL 199 HG23 -0.31 0.05 -0.06 -0.04 0.95 0.58 2j4rA1 LYS 200 H -0.22 0.19 -0.32 -0.55 8.42 7.52 2j4rA1 LYS 200 HA -0.94 -0.06 0.29 -0.75 4.32 2.86 2j4rA1 LYS 200 HB2 -0.28 -0.04 0.09 -0.04 1.87 1.60 2j4rA1 LYS 200 HB3 -0.21 0.06 0.09 -0.04 1.79 1.69 2j4rA1 LYS 200 HG2 -0.24 -0.03 -0.24 -0.04 1.46 0.91 2j4rA1 LYS 200 HG3 -0.37 0.07 -0.14 -0.04 1.46 0.97 2j4rA1 LYS 200 HD2 -0.14 -0.06 0.02 -0.04 1.69 1.46 2j4rA1 LYS 200 HD3 -0.13 -0.04 -0.01 -0.04 1.68 1.45 2j4rA1 LYS 200 HE2 -0.10 0.33 0.06 -0.04 2.99 3.24 2j4rA1 LYS 200 HE3 -0.08 -0.10 0.01 -0.04 2.99 2.79 2j4rA1 LYS 201 H -0.49 0.20 0.20 -0.55 8.42 7.77 2j4rA1 LYS 201 HA -0.16 0.14 0.66 -0.75 4.32 4.21 2j4rA1 LYS 201 HB2 -0.04 -0.06 -0.07 -0.04 1.87 1.65 2j4rA1 LYS 201 HB3 -0.14 0.03 -0.04 -0.04 1.79 1.59 2j4rA1 LYS 201 HG2 -0.29 -0.01 -0.02 -0.04 1.46 1.10 2j4rA1 LYS 201 HG3 -0.40 0.19 -0.42 -0.04 1.46 0.80 2j4rA1 LYS 201 HD2 -2.31 -0.05 -0.10 -0.04 1.69 -0.81 2j4rA1 LYS 201 HD3 -0.58 -0.03 -0.06 -0.04 1.68 0.96 2j4rA1 LYS 201 HE2 -0.61 -0.10 -0.08 -0.04 2.99 2.15 2j4rA1 LYS 201 HE3 -0.35 -0.00 -0.06 -0.04 2.99 2.53 2j4rA1 PRO 202 HA 0.04 0.13 0.58 -0.51 4.44 4.68 2j4rA1 PRO 202 HB2 0.02 -0.04 0.12 -0.04 2.28 2.35 2j4rA1 PRO 202 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 2j4rA1 PRO 202 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 2j4rA1 PRO 202 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 2j4rA1 PRO 202 HD2 -0.04 0.07 0.19 -0.04 3.68 3.85 2j4rA1 PRO 202 HD3 -0.08 0.16 0.16 -0.04 3.65 3.85 2j4rA1 VAL 203 H 0.15 0.31 0.26 -0.55 8.24 8.41 2j4rA1 VAL 203 HA 0.16 0.13 0.83 -0.75 4.13 4.49 2j4rA1 VAL 203 HB 0.17 -0.08 -0.15 -0.04 2.12 2.02 2j4rA1 VAL 203 HG13 0.39 -0.01 -0.39 -0.04 0.97 0.92 2j4rA1 VAL 203 HG23 0.35 0.05 -0.10 -0.04 0.95 1.21 2j4rA1 ASP 204 H 0.09 0.49 0.27 -0.55 8.40 8.70 2j4rA1 ASP 204 HA 0.06 0.18 0.95 -0.75 4.63 5.07 2j4rA1 ASP 204 HB2 0.04 0.19 0.26 -0.04 2.71 3.15 2j4rA1 ASP 204 HB3 0.03 -0.02 0.07 -0.04 2.70 2.75 2j4rA1 THR 205 H 0.06 0.42 0.30 -0.55 8.28 8.51 2j4rA1 THR 205 HA 0.02 0.16 1.01 -0.75 4.39 4.83 2j4rA1 THR 205 HB -0.02 -0.04 -0.04 -0.04 4.32 4.18 2j4rA1 THR 205 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 2j4rA1 ILE 206 H 0.01 0.25 0.16 -0.55 8.25 8.12 2j4rA1 ILE 206 HA -0.05 0.18 0.95 -0.75 4.18 4.50 2j4rA1 ILE 206 HB -0.01 0.04 0.22 -0.04 1.89 2.10 2j4rA1 ILE 206 HG12 -0.15 0.03 -0.06 -0.04 1.49 1.26 2j4rA1 ILE 206 HG13 0.03 -0.08 -0.19 -0.04 1.21 0.93 2j4rA1 ILE 206 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.59 2j4rA1 ILE 206 HD13 0.01 0.02 -0.11 -0.04 0.88 0.77 2j4rA1 VAL 207 H -0.06 0.35 0.19 -0.55 8.24 8.16 2j4rA1 VAL 207 HA -0.04 0.13 0.96 -0.75 4.13 4.43 2j4rA1 VAL 207 HB -0.07 -0.08 0.06 -0.04 2.12 1.99 2j4rA1 VAL 207 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.68 2j4rA1 VAL 207 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.70 2j4rA1 GLY 208 H -0.02 1.04 0.39 -0.55 8.43 9.30 2j4rA1 GLY 208 HA2 0.14 0.12 0.82 -0.51 4.01 4.58 2j4rA1 GLY 208 HA3 0.01 -0.01 0.29 -0.51 4.01 3.78 2j4rA1 LEU 209 H 0.19 0.48 0.40 -0.55 8.37 8.90 2j4rA1 LEU 209 HA 0.07 0.27 1.00 -0.75 4.35 4.95 2j4rA1 LEU 209 HB2 0.05 0.07 -0.16 -0.04 1.64 1.56 2j4rA1 LEU 209 HB3 0.07 -0.15 -0.06 -0.04 1.64 1.45 2j4rA1 LEU 209 HG 0.09 -0.12 -0.03 -0.04 1.64 1.53 2j4rA1 LEU 209 HD13 0.09 0.13 -0.11 -0.04 0.93 1.00 2j4rA1 LEU 209 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2j4rA1 GLY 210 H 0.08 0.20 0.09 -0.55 8.43 8.24 2j4rA1 GLY 210 HA2 0.06 -0.05 0.38 -0.51 4.01 3.89 2j4rA1 GLY 210 HA3 0.11 0.33 0.81 -0.51 4.01 4.74 2j4rA1 GLY 211 H 0.03 0.12 0.15 -0.55 8.43 8.18 2j4rA1 GLY 211 HA2 -0.03 0.12 0.32 -0.51 4.01 3.91 2j4rA1 GLY 211 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2j4rA1 THR 212 H 0.07 0.10 -0.19 -0.55 8.28 7.71 2j4rA1 THR 212 HA 0.00 0.09 0.39 -0.75 4.39 4.12 2j4rA1 THR 212 HB 0.24 0.02 0.03 -0.04 4.32 4.57 2j4rA1 THR 212 HG23 0.13 0.01 -0.28 -0.04 1.22 1.04 2j4rA1 ILE 213 H -0.04 0.18 -0.19 -0.55 8.25 7.66 2j4rA1 ILE 213 HA -0.31 0.08 0.30 -0.75 4.18 3.49 2j4rA1 ILE 213 HB -1.13 0.01 -0.01 -0.04 1.89 0.72 2j4rA1 ILE 213 HG12 -0.46 -0.01 -0.14 -0.04 1.49 0.85 2j4rA1 ILE 213 HG13 -0.27 0.00 -0.13 -0.04 1.21 0.77 2j4rA1 ILE 213 HG23 -0.07 0.03 -0.47 -0.04 0.93 0.38 2j4rA1 ILE 213 HD13 -0.73 0.01 -0.06 -0.04 0.88 0.06 2j4rA1 THR 214 H -0.03 0.39 -0.36 -0.55 8.28 7.73 2j4rA1 THR 214 HA 0.03 0.13 0.51 -0.75 4.39 4.31 2j4rA1 THR 214 HB 0.19 -0.01 -0.07 -0.04 4.32 4.39 2j4rA1 THR 214 HG23 0.10 -0.00 -0.18 -0.04 1.22 1.10 2j4rA1 THR 215 H -0.05 0.36 -0.24 -0.55 8.28 7.80 2j4rA1 THR 215 HA -0.01 0.08 0.46 -0.75 4.39 4.17 2j4rA1 THR 215 HB -0.07 0.22 0.22 -0.04 4.32 4.65 2j4rA1 THR 215 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.89 2j4rA1 LEU 216 H -0.13 0.37 -0.21 -0.55 8.37 7.86 2j4rA1 LEU 216 HA -0.41 0.03 0.35 -0.75 4.35 3.57 2j4rA1 LEU 216 HB2 -0.17 0.04 0.07 -0.04 1.64 1.54 2j4rA1 LEU 216 HB3 -0.18 0.11 -0.08 -0.04 1.64 1.44 2j4rA1 LEU 216 HG -0.13 0.01 -0.02 -0.04 1.64 1.46 2j4rA1 LEU 216 HD13 -0.14 -0.00 -0.05 -0.04 0.93 0.69 2j4rA1 LEU 216 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2j4rA1 ALA 217 H -0.08 0.23 -0.48 -0.55 8.40 7.52 2j4rA1 ALA 217 HA -0.05 0.08 0.42 -0.75 4.34 4.03 2j4rA1 ALA 217 HB3 0.08 0.04 0.05 -0.04 1.41 1.55 2j4rA1 ALA 218 H 0.03 0.44 -0.16 -0.55 8.40 8.17 2j4rA1 ALA 218 HA 0.06 0.01 0.32 -0.75 4.34 3.98 2j4rA1 ALA 218 HB3 0.13 0.09 0.12 -0.04 1.41 1.71 2j4rA1 LEU 219 H -0.24 0.47 -0.39 -0.55 8.37 7.66 2j4rA1 LEU 219 HA -0.17 -0.03 0.35 -0.75 4.35 3.75 2j4rA1 LEU 219 HB2 -0.87 0.07 0.17 -0.04 1.64 0.96 2j4rA1 LEU 219 HB3 -2.67 0.01 0.00 -0.04 1.64 -1.06 2j4rA1 LEU 219 HG -0.67 -0.02 -0.03 -0.04 1.64 0.88 2j4rA1 LEU 219 HD13 -0.10 0.05 -0.09 -0.04 0.93 0.75 2j4rA1 LEU 219 HD23 -0.91 -0.03 -0.11 -0.04 0.89 -0.19 2j4rA1 GLU 220 H -0.58 0.58 -0.05 -0.55 8.60 8.01 2j4rA1 GLU 220 HA 0.56 -0.03 0.33 -0.75 4.29 4.40 2j4rA1 GLU 220 HB2 -0.24 0.19 0.21 -0.04 2.09 2.21 2j4rA1 GLU 220 HB3 -0.72 0.03 0.00 -0.04 1.99 1.26 2j4rA1 GLU 220 HG2 0.66 -0.00 0.05 -0.04 2.34 3.01 2j4rA1 GLU 220 HG3 -0.02 -0.10 0.04 -0.04 2.34 2.22 2j4rA1 TYR 221 H -0.02 0.40 -0.48 -0.55 8.29 7.64 2j4rA1 TYR 221 HA 0.08 0.16 0.98 -0.75 4.56 5.03 2j4rA1 TYR 221 HB2 -0.00 0.05 0.03 -0.04 3.06 3.10 2j4rA1 TYR 221 HB3 0.01 -0.05 0.17 -0.04 2.98 3.08 2j4rA1 TYR 221 HD2 0.01 0.01 0.02 -0.04 7.15 7.15 2j4rA1 TYR 221 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 2j4rA1 ASN 222 H 0.13 0.47 -0.11 -0.55 8.53 8.48 2j4rA1 ASN 222 HA 0.15 0.03 0.32 -0.75 4.76 4.50 2j4rA1 ASN 222 HB2 0.11 0.09 0.01 -0.04 2.88 3.06 2j4rA1 ASN 222 HB3 0.11 -0.09 0.17 -0.04 2.79 2.94 2j4rA1 ASN 222 HD21 0.19 -0.04 -0.01 -0.04 7.03 7.13 2j4rA1 ASN 222 HD22 0.20 0.09 0.10 -0.04 7.74 8.09 2j4rA1 VAL 223 H 0.11 0.47 -0.14 -0.55 8.24 8.13 2j4rA1 VAL 223 HA 0.06 0.12 0.69 -0.75 4.13 4.24 2j4rA1 VAL 223 HB 0.03 -0.11 0.13 -0.04 2.12 2.13 2j4rA1 VAL 223 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.65 2j4rA1 VAL 223 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 2j4rA1 TYR 224 H 0.16 0.21 -0.01 -0.55 8.29 8.10 2j4rA1 TYR 224 HA 0.07 0.13 0.61 -0.75 4.56 4.62 2j4rA1 TYR 224 HB2 0.05 -0.02 -0.03 -0.04 3.06 3.02 2j4rA1 TYR 224 HB3 0.04 0.04 0.14 -0.04 2.98 3.15 2j4rA1 TYR 224 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 2j4rA1 TYR 224 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 2j4rA1 PRO 225 HA -0.57 0.00 0.46 -0.51 4.44 3.82 2j4rA1 PRO 225 HB2 -0.10 0.06 0.02 -0.04 2.28 2.22 2j4rA1 PRO 225 HB3 -0.15 0.00 0.11 -0.04 2.02 1.94 2j4rA1 PRO 225 HG2 -0.04 0.03 0.06 -0.04 2.03 2.04 2j4rA1 PRO 225 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2j4rA1 PRO 225 HD2 0.09 0.00 0.15 -0.04 3.68 3.88 2j4rA1 PRO 225 HD3 0.23 0.11 0.15 -0.04 3.65 4.10 2j4rA1 TYR 226 H -0.09 0.04 0.24 -0.55 8.29 7.93 2j4rA1 TYR 226 HA -0.06 0.06 0.21 -0.75 4.56 4.01 2j4rA1 TYR 226 HB2 -0.08 0.06 0.14 -0.04 3.06 3.13 2j4rA1 TYR 226 HB3 -0.06 -0.07 0.08 -0.04 2.98 2.89 2j4rA1 TYR 226 HD2 -0.02 0.06 -0.13 -0.04 7.15 7.02 2j4rA1 TYR 226 HE2 0.01 0.04 -0.11 -0.04 6.85 6.75 2j4rA1 ASP 227 H -0.54 0.22 0.11 -0.55 8.40 7.64 2j4rA1 ASP 227 HA -0.14 0.23 0.82 -0.75 4.63 4.78 2j4rA1 ASP 227 HB2 -0.10 0.16 -0.05 -0.04 2.71 2.67 2j4rA1 ASP 227 HB3 -0.16 -0.03 0.14 -0.04 2.70 2.61 2j4rA1 PRO 228 HA -0.16 0.03 0.60 -0.51 4.44 4.40 2j4rA1 PRO 228 HB2 0.10 0.02 0.20 -0.04 2.28 2.56 2j4rA1 PRO 228 HB3 0.24 0.02 0.05 -0.04 2.02 2.29 2j4rA1 PRO 228 HG2 0.03 0.07 0.03 -0.04 2.03 2.13 2j4rA1 PRO 228 HG3 0.11 0.06 0.04 -0.04 2.03 2.19 2j4rA1 PRO 228 HD2 -0.03 0.16 0.14 -0.04 3.68 3.91 2j4rA1 PRO 228 HD3 0.04 0.20 -0.02 -0.04 3.65 3.82 2j4rA1 GLN 229 H -0.13 -0.06 -0.19 -0.55 8.47 7.54 2j4rA1 GLN 229 HA -0.04 0.19 0.65 -0.75 4.36 4.41 2j4rA1 GLN 229 HB2 -0.07 -0.03 -0.09 -0.04 2.15 1.92 2j4rA1 GLN 229 HB3 -0.06 0.07 0.01 -0.04 2.02 2.00 2j4rA1 GLN 229 HG2 -0.05 0.09 0.06 -0.04 2.40 2.46 2j4rA1 GLN 229 HG3 -0.04 -0.07 -0.48 -0.04 2.39 1.76 2j4rA1 GLN 229 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2j4rA1 GLN 229 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.54 2j4rA1 LYS 230 H -0.13 -0.02 0.08 -0.55 8.42 7.80 2j4rA1 LYS 230 HA -0.11 0.20 0.59 -0.75 4.32 4.25 2j4rA1 LYS 230 HB2 -0.12 0.04 0.11 -0.04 1.87 1.85 2j4rA1 LYS 230 HB3 -0.07 0.09 0.14 -0.04 1.79 1.91 2j4rA1 LYS 230 HG2 -0.06 0.06 -0.00 -0.04 1.46 1.41 2j4rA1 LYS 230 HG3 -0.08 -0.12 -0.03 -0.04 1.46 1.19 2j4rA1 LYS 230 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.60 2j4rA1 LYS 230 HD3 -0.03 0.07 0.02 -0.04 1.68 1.71 2j4rA1 LYS 230 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2j4rA1 LYS 230 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2j4rA1 VAL 231 H -0.09 -0.26 -0.31 -0.55 8.24 7.02 2j4rA1 VAL 231 HA -0.02 0.27 0.86 -0.75 4.13 4.49 2j4rA1 VAL 231 HB -0.07 -0.14 0.06 -0.04 2.12 1.93 2j4rA1 VAL 231 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.85 2j4rA1 VAL 231 HG23 -0.18 0.03 -0.16 -0.04 0.95 0.60 2j4rA1 HIS 232 H 0.05 -0.09 -0.19 -0.55 8.41 7.64 2j4rA1 HIS 232 HA -0.04 -0.03 0.30 -0.75 4.63 4.10 2j4rA1 HIS 232 HB2 -0.07 -0.06 0.04 -0.04 3.26 3.13 2j4rA1 HIS 232 HB3 -0.13 0.12 0.01 -0.04 3.20 3.16 2j4rA1 HIS 232 HD2 -0.24 0.08 -0.06 -0.04 6.97 6.70 2j4rA1 HIS 232 HE1 -0.12 -0.03 0.02 -0.04 7.75 7.57 2j4rA1 GLY 233 H -0.53 0.51 0.35 -0.55 8.43 8.21 2j4rA1 GLY 233 HA2 -0.34 -0.01 0.37 -0.51 4.01 3.52 2j4rA1 GLY 233 HA3 -0.30 0.08 0.47 -0.51 4.01 3.75 2j4rA1 LYS 234 H -0.12 0.30 -0.21 -0.55 8.42 7.84 2j4rA1 LYS 234 HA -0.14 0.09 0.56 -0.75 4.32 4.08 2j4rA1 LYS 234 HB2 0.02 -0.00 0.07 -0.04 1.87 1.92 2j4rA1 LYS 234 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 2j4rA1 LYS 234 HG2 -0.17 0.03 -0.48 -0.04 1.46 0.80 2j4rA1 LYS 234 HG3 -0.17 0.05 -0.05 -0.04 1.46 1.25 2j4rA1 LYS 234 HD2 -1.21 -0.05 0.02 -0.04 1.69 0.41 2j4rA1 LYS 234 HD3 -0.36 -0.03 -0.05 -0.04 1.68 1.19 2j4rA1 LYS 234 HE2 -0.43 0.27 0.02 -0.04 2.99 2.81 2j4rA1 LYS 234 HE3 -0.45 -0.08 -0.00 -0.04 2.99 2.41 2j4rA1 VAL 235 H 0.03 0.12 0.20 -0.55 8.24 8.05 2j4rA1 VAL 235 HA 0.01 0.27 0.87 -0.75 4.13 4.53 2j4rA1 VAL 235 HB 0.08 -0.06 -0.00 -0.04 2.12 2.10 2j4rA1 VAL 235 HG13 0.03 -0.04 -0.01 -0.04 0.97 0.91 2j4rA1 VAL 235 HG23 -0.01 0.02 0.03 -0.04 0.95 0.96 2j4rA1 LEU 236 H 0.04 0.33 0.14 -0.55 8.37 8.33 2j4rA1 LEU 236 HA 0.05 0.09 0.69 -0.75 4.35 4.43 2j4rA1 LEU 236 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 2j4rA1 LEU 236 HB3 -0.01 0.00 0.01 -0.04 1.64 1.61 2j4rA1 LEU 236 HG 0.06 0.15 -0.47 -0.04 1.64 1.34 2j4rA1 LEU 236 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.60 2j4rA1 LEU 236 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 2j4rA1 THR 237 H 0.06 0.11 0.10 -0.55 8.28 8.00 2j4rA1 THR 237 HA 0.08 0.19 0.63 -0.75 4.39 4.54 2j4rA1 THR 237 HB 0.07 0.11 0.21 -0.04 4.32 4.68 2j4rA1 THR 237 HG23 0.06 0.03 0.08 -0.04 1.22 1.35 2j4rA1 TYR 238 H 0.19 0.85 0.47 -0.55 8.29 9.26 2j4rA1 TYR 238 HA 0.05 0.09 0.41 -0.75 4.56 4.35 2j4rA1 TYR 238 HB2 0.03 0.18 0.19 -0.04 3.06 3.42 2j4rA1 TYR 238 HB3 0.02 -0.09 0.17 -0.04 2.98 3.05 2j4rA1 TYR 238 HD2 0.03 0.01 -0.13 -0.04 7.15 7.02 2j4rA1 TYR 238 HE2 -0.01 0.06 -0.05 -0.04 6.85 6.82 2j4rA1 GLY 239 H 0.15 0.09 -0.14 -0.55 8.43 7.99 2j4rA1 GLY 239 HA2 0.09 0.10 0.36 -0.51 4.01 4.05 2j4rA1 GLY 239 HA3 0.07 0.07 0.27 -0.51 4.01 3.90 2j4rA1 GLN 240 H 0.03 0.08 -0.11 -0.55 8.47 7.92 2j4rA1 GLN 240 HA -0.01 0.07 0.36 -0.75 4.36 4.03 2j4rA1 GLN 240 HB2 0.04 0.06 0.01 -0.04 2.15 2.22 2j4rA1 GLN 240 HB3 0.06 0.08 0.06 -0.04 2.02 2.18 2j4rA1 GLN 240 HG2 0.01 0.07 0.07 -0.04 2.40 2.51 2j4rA1 GLN 240 HG3 0.03 -0.14 0.11 -0.04 2.39 2.35 2j4rA1 GLN 240 HE21 0.05 0.12 0.03 -0.04 6.97 7.13 2j4rA1 GLN 240 HE22 -0.04 0.05 0.05 -0.04 7.69 7.70 2j4rA1 ILE 241 H -0.00 0.41 -0.48 -0.55 8.25 7.63 2j4rA1 ILE 241 HA 0.10 0.04 0.42 -0.75 4.18 3.98 2j4rA1 ILE 241 HB -0.13 0.17 0.08 -0.04 1.89 1.96 2j4rA1 ILE 241 HG12 -0.01 -0.08 -0.08 -0.04 1.49 1.28 2j4rA1 ILE 241 HG13 0.00 0.10 -0.11 -0.04 1.21 1.16 2j4rA1 ILE 241 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.70 2j4rA1 ILE 241 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 2j4rA1 LYS 242 H -0.15 0.61 -0.01 -0.55 8.42 8.32 2j4rA1 LYS 242 HA -0.00 -0.03 0.40 -0.75 4.32 3.94 2j4rA1 LYS 242 HB2 -0.39 0.08 0.12 -0.04 1.87 1.64 2j4rA1 LYS 242 HB3 -0.05 0.07 0.09 -0.04 1.79 1.86 2j4rA1 LYS 242 HG2 0.05 -0.06 0.03 -0.04 1.46 1.44 2j4rA1 LYS 242 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.39 2j4rA1 LYS 242 HD2 0.18 0.01 -0.04 -0.04 1.69 1.80 2j4rA1 LYS 242 HD3 0.06 0.01 -0.06 -0.04 1.68 1.65 2j4rA1 LYS 242 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 2j4rA1 LYS 242 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.98 2j4rA1 LYS 243 H -0.03 0.45 -0.45 -0.55 8.42 7.84 2j4rA1 LYS 243 HA -0.12 0.02 0.38 -0.75 4.32 3.84 2j4rA1 LYS 243 HB2 -0.14 -0.02 0.06 -0.04 1.87 1.73 2j4rA1 LYS 243 HB3 -0.18 0.26 0.16 -0.04 1.79 1.99 2j4rA1 LYS 243 HG2 -0.69 -0.02 -0.30 -0.04 1.46 0.41 2j4rA1 LYS 243 HG3 -0.32 -0.04 0.00 -0.04 1.46 1.06 2j4rA1 LYS 243 HD2 -0.47 -0.01 -0.03 -0.04 1.69 1.14 2j4rA1 LYS 243 HD3 -0.26 -0.04 -0.01 -0.04 1.68 1.33 2j4rA1 LYS 243 HE2 -0.33 0.07 0.07 -0.04 2.99 2.76 2j4rA1 LYS 243 HE3 -1.55 -0.02 -0.05 -0.04 2.99 1.33 2j4rA1 TRP 244 H 0.12 0.40 -0.14 -0.55 7.97 7.80 2j4rA1 TRP 244 HA -0.38 0.05 0.57 -0.75 4.62 4.11 2j4rA1 TRP 244 HB2 -0.14 0.14 0.15 -0.04 3.23 3.34 2j4rA1 TRP 244 HB3 -0.19 -0.04 -0.05 -0.04 3.23 2.91 2j4rA1 TRP 244 HD1 -1.68 -0.09 0.05 -0.04 7.22 5.46 2j4rA1 TRP 244 HE1 -0.78 0.02 -0.05 -0.04 10.20 9.35 2j4rA1 TRP 244 HE3 -0.14 0.12 0.03 -0.04 7.59 7.56 2j4rA1 TRP 244 HZ2 0.00 0.03 -0.10 -0.04 7.44 7.33 2j4rA1 TRP 244 HZ3 -0.17 0.00 0.03 -0.04 7.13 6.95 2j4rA1 TRP 244 HH2 -0.07 0.20 -0.39 -0.04 7.19 6.89 2j4rA1 PHE 245 H 0.24 0.45 -0.15 -0.55 8.34 8.32 2j4rA1 PHE 245 HA 0.15 0.00 0.41 -0.75 4.62 4.42 2j4rA1 PHE 245 HB2 0.11 0.03 0.02 -0.04 3.15 3.27 2j4rA1 PHE 245 HB3 0.06 0.09 0.07 -0.04 3.06 3.23 2j4rA1 PHE 245 HD2 0.14 0.01 -0.14 -0.04 7.28 7.26 2j4rA1 PHE 245 HE2 0.13 0.02 -0.09 -0.04 7.38 7.40 2j4rA1 PHE 245 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 2j4rA1 ASP 246 H 0.09 0.48 -0.31 -0.55 8.40 8.12 2j4rA1 ASP 246 HA -0.00 -0.02 0.30 -0.75 4.63 4.15 2j4rA1 ASP 246 HB2 -0.07 0.22 0.16 -0.04 2.71 2.99 2j4rA1 ASP 246 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.52 2j4rA1 THR 247 H -0.24 0.39 -0.15 -0.55 8.28 7.73 2j4rA1 THR 247 HA -0.17 0.01 0.34 -0.75 4.39 3.81 2j4rA1 THR 247 HB -0.65 0.01 0.18 -0.04 4.32 3.83 2j4rA1 THR 247 HG23 -0.28 -0.01 -0.14 -0.04 1.22 0.75 2j4rA1 PHE 248 H -0.43 0.43 -0.07 -0.55 8.34 7.72 2j4rA1 PHE 248 HA -0.08 0.00 0.29 -0.75 4.62 4.08 2j4rA1 PHE 248 HB2 -0.18 0.06 0.10 -0.04 3.15 3.09 2j4rA1 PHE 248 HB3 -0.14 -0.03 -0.04 -0.04 3.06 2.80 2j4rA1 PHE 248 HD2 -0.06 -0.01 -0.08 -0.04 7.28 7.09 2j4rA1 PHE 248 HE2 -0.48 -0.01 -0.08 -0.04 7.38 6.77 2j4rA1 PHE 248 HZ -0.47 -0.02 -0.08 -0.04 7.32 6.71 2j4rA1 LYS 249 H -0.26 0.60 -0.12 -0.55 8.42 8.09 2j4rA1 LYS 249 HA -0.29 -0.08 0.35 -0.75 4.32 3.55 2j4rA1 LYS 249 HB2 -0.27 -0.11 0.03 -0.04 1.87 1.48 2j4rA1 LYS 249 HB3 -0.74 0.04 0.09 -0.04 1.79 1.14 2j4rA1 LYS 249 HG2 -0.16 0.40 0.14 -0.04 1.46 1.80 2j4rA1 LYS 249 HG3 -0.09 -0.01 -0.24 -0.04 1.46 1.08 2j4rA1 LYS 249 HD2 0.04 -0.10 -0.09 -0.04 1.69 1.50 2j4rA1 LYS 249 HD3 0.02 -0.05 -0.17 -0.04 1.68 1.43 2j4rA1 LYS 249 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 2j4rA1 LYS 249 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2j4rA1 GLU 250 H -0.08 0.46 -0.56 -0.55 8.60 7.88 2j4rA1 GLU 250 HA -0.04 0.00 0.53 -0.75 4.29 4.03 2j4rA1 GLU 250 HB2 -0.03 0.27 0.13 -0.04 2.09 2.42 2j4rA1 GLU 250 HB3 -0.02 -0.13 0.13 -0.04 1.99 1.93 2j4rA1 GLU 250 HG2 -0.05 0.28 0.05 -0.04 2.34 2.58 2j4rA1 GLU 250 HG3 -0.03 -0.10 0.01 -0.04 2.34 2.18 2j4rA1 ILE 251 H -0.01 0.97 -0.14 -0.55 8.25 8.52 2j4rA1 ILE 251 HA 0.01 0.14 0.91 -0.75 4.18 4.49 2j4rA1 ILE 251 HB 0.07 -0.10 0.05 -0.04 1.89 1.86 2j4rA1 ILE 251 HG12 0.14 0.15 0.04 -0.04 1.49 1.78 2j4rA1 ILE 251 HG13 0.12 -0.03 -0.25 -0.04 1.21 1.01 2j4rA1 ILE 251 HG23 0.06 -0.00 -0.25 -0.04 0.93 0.69 2j4rA1 ILE 251 HD13 0.31 -0.05 -0.26 -0.04 0.88 0.83 2j4rA1 PRO 252 HA -0.04 0.05 0.36 -0.51 4.44 4.30 2j4rA1 PRO 252 HB2 -0.01 -0.16 -0.00 -0.04 2.28 2.07 2j4rA1 PRO 252 HB3 -0.01 0.39 -0.05 -0.04 2.02 2.31 2j4rA1 PRO 252 HG2 0.01 -0.24 0.12 -0.04 2.03 1.89 2j4rA1 PRO 252 HG3 0.00 0.10 0.11 -0.04 2.03 2.21 2j4rA1 PRO 252 HD2 0.02 0.11 0.28 -0.04 3.68 4.04 2j4rA1 PRO 252 HD3 -0.00 0.24 0.19 -0.04 3.65 4.04 2j4rA1 SER 253 H -0.04 0.15 0.09 -0.55 8.46 8.11 2j4rA1 SER 253 HA -0.08 0.27 0.23 -0.75 4.49 4.15 2j4rA1 SER 253 HB2 -0.05 -0.09 -0.38 -0.04 3.95 3.38 2j4rA1 SER 253 HB3 -0.05 0.04 0.05 -0.04 3.93 3.93 2j4rA1 GLU 254 H -0.01 0.08 -0.35 -0.55 8.60 7.78 2j4rA1 GLU 254 HA -0.00 0.05 0.41 -0.75 4.29 3.99 2j4rA1 GLU 254 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 2j4rA1 GLU 254 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 2j4rA1 GLU 254 HG2 -0.00 0.06 0.00 -0.04 2.34 2.36 2j4rA1 GLU 254 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.29 2j4rA1 GLU 255 H 0.03 0.24 -0.10 -0.55 8.60 8.22 2j4rA1 GLU 255 HA 0.05 0.01 0.35 -0.75 4.29 3.94 2j4rA1 GLU 255 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 2j4rA1 GLU 255 HB3 0.08 0.13 -0.00 -0.04 1.99 2.17 2j4rA1 GLU 255 HG2 0.11 0.02 -0.04 -0.04 2.34 2.38 2j4rA1 GLU 255 HG3 0.04 -0.05 0.07 -0.04 2.34 2.37 2j4rA1 ARG 256 H 0.06 0.31 -0.58 -0.55 8.46 7.71 2j4rA1 ARG 256 HA 0.48 0.05 0.37 -0.75 4.34 4.48 2j4rA1 ARG 256 HB2 -0.12 0.15 0.06 -0.04 1.90 1.95 2j4rA1 ARG 256 HB3 -0.32 -0.07 -0.05 -0.04 1.80 1.33 2j4rA1 ARG 256 HG2 0.14 -0.06 -0.07 -0.04 1.67 1.63 2j4rA1 ARG 256 HG3 0.07 0.05 -0.21 -0.04 1.67 1.55 2j4rA1 ARG 256 HD2 -0.16 -0.08 -0.01 -0.04 3.22 2.93 2j4rA1 ARG 256 HD3 -0.53 -0.04 0.00 -0.04 3.22 2.62 2j4rA1 SER 257 H 0.03 0.34 -0.09 -0.55 8.46 8.20 2j4rA1 SER 257 HA 0.05 0.11 0.35 -0.75 4.49 4.25 2j4rA1 SER 257 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 2j4rA1 SER 257 HB3 0.02 0.03 0.13 -0.04 3.93 4.06 2j4rA1 LYS 258 H 0.04 0.56 -0.05 -0.55 8.42 8.42 2j4rA1 LYS 258 HA 0.01 0.01 0.32 -0.75 4.32 3.90 2j4rA1 LYS 258 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 2j4rA1 LYS 258 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 2j4rA1 LYS 258 HG2 -0.03 0.05 -0.24 -0.04 1.46 1.21 2j4rA1 LYS 258 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2j4rA1 LYS 258 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2j4rA1 LYS 258 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 2j4rA1 LYS 258 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2j4rA1 LYS 258 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2j4rA1 ARG 259 H 0.04 0.52 -0.15 -0.55 8.46 8.31 2j4rA1 ARG 259 HA -0.20 0.04 0.48 -0.75 4.34 3.91 2j4rA1 ARG 259 HB2 -0.24 0.08 0.06 -0.04 1.90 1.75 2j4rA1 ARG 259 HB3 -0.60 -0.07 0.06 -0.04 1.80 1.15 2j4rA1 ARG 259 HG2 0.02 0.20 0.13 -0.04 1.67 1.98 2j4rA1 ARG 259 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.55 2j4rA1 ARG 259 HD2 -0.07 -0.07 -0.26 -0.04 3.22 2.78 2j4rA1 ARG 259 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2j4rA1 PHE 260 H 0.20 0.57 -0.32 -0.55 8.34 8.24 2j4rA1 PHE 260 HA 0.09 0.12 1.05 -0.75 4.62 5.12 2j4rA1 PHE 260 HB2 0.16 0.11 0.16 -0.04 3.15 3.54 2j4rA1 PHE 260 HB3 0.16 -0.12 0.03 -0.04 3.06 3.08 2j4rA1 PHE 260 HD2 0.26 0.08 0.03 -0.04 7.28 7.60 2j4rA1 PHE 260 HE2 0.22 0.00 -0.08 -0.04 7.38 7.48 2j4rA1 PHE 260 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.27 2j4rA1 ARG 261 H 0.04 0.21 0.04 -0.55 8.46 8.19 2j4rA1 ARG 261 HA 0.07 0.15 0.33 -0.75 4.34 4.14 2j4rA1 ARG 261 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2j4rA1 ARG 261 HB3 0.21 -0.01 -0.08 -0.04 1.80 1.87 2j4rA1 ARG 261 HG2 -0.16 -0.02 0.03 -0.04 1.67 1.48 2j4rA1 ARG 261 HG3 -0.15 0.08 0.02 -0.04 1.67 1.58 2j4rA1 ARG 261 HD2 -0.49 0.02 0.01 -0.04 3.22 2.72 2j4rA1 ARG 261 HD3 -1.89 -0.03 -0.03 -0.04 3.22 1.22 2j4rA1 GLN 262 H 0.20 0.07 -0.36 -0.55 8.47 7.83 2j4rA1 GLN 262 HA 0.15 0.11 0.49 -0.75 4.36 4.36 2j4rA1 GLN 262 HB2 0.08 -0.00 -0.04 -0.04 2.15 2.15 2j4rA1 GLN 262 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 2j4rA1 GLN 262 HG2 0.14 0.08 -0.05 -0.04 2.40 2.53 2j4rA1 GLN 262 HG3 0.25 0.03 -0.04 -0.04 2.39 2.58 2j4rA1 GLN 262 HE21 0.18 -0.03 -0.20 -0.04 6.97 6.88 2j4rA1 GLN 262 HE22 0.15 0.19 -0.39 -0.04 7.69 7.59 2j4rA1 VAL 263 H 0.12 0.59 -0.36 -0.55 8.24 8.04 2j4rA1 VAL 263 HA -0.03 -0.02 0.55 -0.75 4.13 3.88 2j4rA1 VAL 263 HB 0.04 0.19 0.02 -0.04 2.12 2.32 2j4rA1 VAL 263 HG13 -0.16 -0.04 -0.27 -0.04 0.97 0.46 2j4rA1 VAL 263 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 2j4rA1 GLU 264 H -0.03 0.11 0.15 -0.55 8.60 8.28 2j4rA1 GLU 264 HA 0.00 0.21 0.52 -0.75 4.29 4.27 2j4rA1 GLU 264 HB2 -0.03 -0.20 0.11 -0.04 2.09 1.92 2j4rA1 GLU 264 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.96 2j4rA1 GLU 264 HG2 -0.02 0.16 -0.00 -0.04 2.34 2.44 2j4rA1 GLU 264 HG3 -0.04 0.08 0.10 -0.04 2.34 2.43 2j4rA1 ASP 265 H -0.00 0.27 0.18 -0.55 8.40 8.30 2j4rA1 ASP 265 HA -0.02 0.11 0.29 -0.75 4.63 4.26 2j4rA1 ASP 265 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.68 2j4rA1 ASP 265 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2j4rA1 ARG 266 H -0.01 0.08 -0.30 -0.55 8.46 7.67 2j4rA1 ARG 266 HA -0.01 0.10 0.37 -0.75 4.34 4.04 2j4rA1 ARG 266 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.83 2j4rA1 ARG 266 HB3 -0.01 0.03 0.06 -0.04 1.80 1.84 2j4rA1 ARG 266 HG2 -0.02 -0.11 -0.06 -0.04 1.67 1.45 2j4rA1 ARG 266 HG3 -0.02 0.01 -0.11 -0.04 1.67 1.51 2j4rA1 ARG 266 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2j4rA1 ARG 266 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 2j4rA1 ARG 267 H -0.03 0.43 -0.30 -0.55 8.46 8.01 2j4rA1 ARG 267 HA -0.02 0.03 0.59 -0.75 4.34 4.18 2j4rA1 ARG 267 HB2 -0.06 0.13 0.06 -0.04 1.90 2.00 2j4rA1 ARG 267 HB3 -0.05 -0.03 -0.06 -0.04 1.80 1.61 2j4rA1 ARG 267 HG2 -0.02 -0.06 -0.09 -0.04 1.67 1.46 2j4rA1 ARG 267 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.50 2j4rA1 ARG 267 HD2 -0.05 0.06 0.02 -0.04 3.22 3.21 2j4rA1 ARG 267 HD3 -0.03 0.00 -0.13 -0.04 3.22 3.01 2j4rA1 ALA 268 H -0.06 0.53 -0.13 -0.55 8.40 8.20 2j4rA1 ALA 268 HA -0.17 0.03 0.19 -0.75 4.34 3.64 2j4rA1 ALA 268 HB3 -0.06 0.10 -0.02 -0.04 1.41 1.39 2j4rA1 LYS 269 H -0.05 0.13 -0.43 -0.55 8.42 7.52 2j4rA1 LYS 269 HA -0.07 0.13 0.70 -0.75 4.32 4.32 2j4rA1 LYS 269 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 2j4rA1 LYS 269 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.81 2j4rA1 LYS 269 HG2 0.03 0.02 -0.21 -0.04 1.46 1.26 2j4rA1 LYS 269 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 2j4rA1 LYS 269 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2j4rA1 LYS 269 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2j4rA1 LYS 269 HE2 0.06 0.06 -0.10 -0.04 2.99 2.97 2j4rA1 LYS 269 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 2j4rA1 VAL 270 H 0.00 0.14 0.07 -0.55 8.24 7.90 2j4rA1 VAL 270 HA 0.08 0.08 0.37 -0.75 4.13 3.91 2j4rA1 VAL 270 HB 0.06 -0.09 -0.04 -0.04 2.12 2.01 2j4rA1 VAL 270 HG13 0.04 0.02 0.04 -0.04 0.97 1.02 2j4rA1 VAL 270 HG23 0.01 0.01 0.01 -0.04 0.95 0.95 2j4rA1 ILE 271 H -0.05 0.60 -0.59 -0.55 8.25 7.66 2j4rA1 ILE 271 HA 0.04 -0.11 0.22 -0.75 4.18 3.57 2j4rA1 ILE 271 HB -0.10 -0.00 -0.16 -0.04 1.89 1.58 2j4rA1 ILE 271 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.36 2j4rA1 ILE 271 HG13 0.00 -0.15 0.01 -0.04 1.21 1.04 2j4rA1 ILE 271 HG23 -0.33 0.06 -0.27 -0.04 0.93 0.34 2j4rA1 ILE 271 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.58 2j4rA1 LEU 272 H -0.02 0.47 -0.41 -0.55 8.37 7.87 2j4rA1 LEU 272 HA 0.04 0.10 0.44 -0.75 4.35 4.17 2j4rA1 LEU 272 HB2 -0.18 0.16 0.12 -0.04 1.64 1.70 2j4rA1 LEU 272 HB3 -0.11 -0.09 0.13 -0.04 1.64 1.53 2j4rA1 LEU 272 HG -0.35 -0.06 -0.10 -0.04 1.64 1.09 2j4rA1 LEU 272 HD13 -0.53 0.00 0.01 -0.04 0.93 0.37 2j4rA1 LEU 272 HD23 -0.64 0.03 0.03 -0.04 0.89 0.27 2j4rA1 ALA 273 H 0.24 0.25 0.02 -0.55 8.40 8.35 2j4rA1 ALA 273 HA 0.08 0.05 0.36 -0.75 4.34 4.08 2j4rA1 ALA 273 HB3 0.24 0.04 0.04 -0.04 1.41 1.68 2j4rA1 GLY 274 H 0.18 0.34 -0.42 -0.55 8.43 7.98 2j4rA1 GLY 274 HA2 0.18 0.01 0.36 -0.51 4.01 4.05 2j4rA1 GLY 274 HA3 0.19 -0.01 0.18 -0.51 4.01 3.87 2j4rA1 ILE 275 H 0.27 0.58 -0.18 -0.55 8.25 8.37 2j4rA1 ILE 275 HA 0.34 -0.02 0.40 -0.75 4.18 4.14 2j4rA1 ILE 275 HB 0.52 0.17 0.18 -0.04 1.89 2.72 2j4rA1 ILE 275 HG12 0.18 -0.09 -0.04 -0.04 1.49 1.50 2j4rA1 ILE 275 HG13 0.20 0.22 0.09 -0.04 1.21 1.69 2j4rA1 ILE 275 HG23 0.39 -0.03 -0.12 -0.04 0.93 1.13 2j4rA1 ILE 275 HD13 0.37 -0.02 -0.13 -0.04 0.88 1.06 2j4rA1 GLY 276 H 0.40 0.53 -0.19 -0.55 8.43 8.62 2j4rA1 GLY 276 HA2 0.07 0.01 0.32 -0.51 4.01 3.89 2j4rA1 GLY 276 HA3 0.35 0.06 0.26 -0.51 4.01 4.17 2j4rA1 ILE 277 H 0.24 0.56 -0.14 -0.55 8.25 8.36 2j4rA1 ILE 277 HA 0.05 0.00 0.31 -0.75 4.18 3.79 2j4rA1 ILE 277 HB -0.09 0.08 0.11 -0.04 1.89 1.96 2j4rA1 ILE 277 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 2j4rA1 ILE 277 HG13 0.17 0.28 0.08 -0.04 1.21 1.70 2j4rA1 ILE 277 HG23 -0.12 -0.02 -0.17 -0.04 0.93 0.59 2j4rA1 ILE 277 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 2j4rA1 PHE 278 H 0.20 0.38 -0.21 -0.55 8.34 8.14 2j4rA1 PHE 278 HA 0.05 -0.01 0.36 -0.75 4.62 4.27 2j4rA1 PHE 278 HB2 0.07 0.15 0.10 -0.04 3.15 3.43 2j4rA1 PHE 278 HB3 0.03 -0.00 -0.05 -0.04 3.06 3.01 2j4rA1 PHE 278 HD2 0.02 0.17 0.01 -0.04 7.28 7.43 2j4rA1 PHE 278 HE2 -0.02 -0.07 0.07 -0.04 7.38 7.32 2j4rA1 PHE 278 HZ -0.02 0.23 0.21 -0.04 7.32 7.69 2j4rA1 LEU 279 H 0.22 0.48 -0.31 -0.55 8.37 8.21 2j4rA1 LEU 279 HA 0.02 0.01 0.40 -0.75 4.35 4.02 2j4rA1 LEU 279 HB2 0.06 0.17 0.10 -0.04 1.64 1.93 2j4rA1 LEU 279 HB3 0.12 -0.00 0.14 -0.04 1.64 1.87 2j4rA1 LEU 279 HG -0.20 -0.02 -0.07 -0.04 1.64 1.31 2j4rA1 LEU 279 HD13 -0.42 -0.01 -0.07 -0.04 0.93 0.38 2j4rA1 LEU 279 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 2j4rA1 LYS 280 H 0.26 0.64 0.07 -0.55 8.42 8.84 2j4rA1 LYS 280 HA 0.12 0.01 0.37 -0.75 4.32 4.06 2j4rA1 LYS 280 HB2 0.40 -0.02 0.06 -0.04 1.87 2.27 2j4rA1 LYS 280 HB3 0.16 0.06 0.01 -0.04 1.79 1.98 2j4rA1 LYS 280 HG2 0.07 -0.04 -0.22 -0.04 1.46 1.23 2j4rA1 LYS 280 HG3 0.07 -0.00 -0.23 -0.04 1.46 1.26 2j4rA1 LYS 280 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2j4rA1 LYS 280 HD3 0.04 -0.04 0.09 -0.04 1.68 1.73 2j4rA1 LYS 280 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 2j4rA1 LYS 280 HE3 0.19 0.10 0.02 -0.04 2.99 3.27 2j4rA1 THR 281 H 0.14 0.52 -0.44 -0.55 8.28 7.95 2j4rA1 THR 281 HA 0.23 -0.00 0.37 -0.75 4.39 4.23 2j4rA1 THR 281 HB 0.09 0.10 0.08 -0.04 4.32 4.55 2j4rA1 THR 281 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.93 2j4rA1 LEU 282 H 0.18 0.49 -0.10 -0.55 8.37 8.39 2j4rA1 LEU 282 HA 0.16 -0.00 0.27 -0.75 4.35 4.02 2j4rA1 LEU 282 HB2 0.28 0.19 0.17 -0.04 1.64 2.24 2j4rA1 LEU 282 HB3 0.33 0.05 -0.06 -0.04 1.64 1.92 2j4rA1 LEU 282 HG 0.16 -0.02 -0.24 -0.04 1.64 1.51 2j4rA1 LEU 282 HD13 0.12 0.01 -0.15 -0.04 0.93 0.87 2j4rA1 LEU 282 HD23 0.24 -0.02 -0.14 -0.04 0.89 0.93 2j4rA1 GLU 283 H 0.20 0.26 -0.51 -0.55 8.60 8.00 2j4rA1 GLU 283 HA -0.00 0.00 0.40 -0.75 4.29 3.94 2j4rA1 GLU 283 HB2 0.10 -0.02 0.08 -0.04 2.09 2.21 2j4rA1 GLU 283 HB3 0.07 0.20 0.20 -0.04 1.99 2.41 2j4rA1 GLU 283 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.16 2j4rA1 GLU 283 HG3 -0.05 -0.03 0.01 -0.04 2.34 2.23 2j4rA1 ILE 284 H 0.13 0.54 0.05 -0.55 8.25 8.42 2j4rA1 ILE 284 HA 0.00 -0.00 0.38 -0.75 4.18 3.81 2j4rA1 ILE 284 HB 0.20 0.05 0.14 -0.04 1.89 2.24 2j4rA1 ILE 284 HG12 -0.01 -0.07 -0.15 -0.04 1.49 1.22 2j4rA1 ILE 284 HG13 -0.03 -0.02 0.01 -0.04 1.21 1.12 2j4rA1 ILE 284 HG23 -0.21 0.02 -0.23 -0.04 0.93 0.46 2j4rA1 ILE 284 HD13 0.03 0.04 0.03 -0.04 0.88 0.93 2j4rA1 PHE 285 H 0.51 0.67 -0.09 -0.55 8.34 8.88 2j4rA1 PHE 285 HA 0.05 0.04 0.44 -0.75 4.62 4.40 2j4rA1 PHE 285 HB2 0.09 0.03 -0.07 -0.04 3.15 3.16 2j4rA1 PHE 285 HB3 0.08 -0.03 0.05 -0.04 3.06 3.12 2j4rA1 PHE 285 HD2 0.12 0.12 0.01 -0.04 7.28 7.48 2j4rA1 PHE 285 HE2 0.23 -0.02 -0.11 -0.04 7.38 7.44 2j4rA1 PHE 285 HZ 0.23 -0.01 -0.20 -0.04 7.32 7.30 2j4rA1 GLU 286 H 0.11 0.29 -1.15 -0.55 8.60 7.30 2j4rA1 GLU 286 HA 0.03 0.03 0.41 -0.75 4.29 4.01 2j4rA1 GLU 286 HB2 0.03 0.04 -0.09 -0.04 2.09 2.03 2j4rA1 GLU 286 HB3 0.01 -0.14 0.14 -0.04 1.99 1.96 2j4rA1 GLU 286 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.35 2j4rA1 GLU 286 HG3 -0.00 0.23 -0.00 -0.04 2.34 2.53 2j4rA1 LYS 287 H 0.09 0.58 0.12 -0.55 8.42 8.65 2j4rA1 LYS 287 HA 0.06 0.13 0.85 -0.75 4.32 4.60 2j4rA1 LYS 287 HB2 0.12 -0.04 -0.07 -0.04 1.87 1.84 2j4rA1 LYS 287 HB3 0.08 -0.08 0.08 -0.04 1.79 1.83 2j4rA1 LYS 287 HG2 0.14 0.39 -0.34 -0.04 1.46 1.60 2j4rA1 LYS 287 HG3 0.10 -0.12 -0.07 -0.04 1.46 1.33 2j4rA1 LYS 287 HD2 0.06 -0.26 0.22 -0.04 1.69 1.66 2j4rA1 LYS 287 HD3 0.07 0.21 0.25 -0.04 1.68 2.17 2j4rA1 LYS 287 HE2 0.06 -0.04 0.06 -0.04 2.99 3.03 2j4rA1 LYS 287 HE3 0.05 -0.07 0.15 -0.04 2.99 3.08 2j4rA1 ASP 288 H 0.05 0.18 0.20 -0.55 8.40 8.29 2j4rA1 ASP 288 HA 0.07 0.11 0.67 -0.75 4.63 4.72 2j4rA1 ASP 288 HB2 0.04 0.05 0.12 -0.04 2.71 2.88 2j4rA1 ASP 288 HB3 0.05 -0.10 0.12 -0.04 2.70 2.74 2j4rA1 CYS 289 H 0.07 0.25 0.08 -0.55 8.50 8.35 2j4rA1 CYS 289 HA 0.09 0.23 0.57 -0.75 4.58 4.72 2j4rA1 CYS 289 HB2 0.04 -0.06 -0.11 -0.04 2.97 2.80 2j4rA1 CYS 289 HB3 0.06 -0.08 -0.19 -0.04 2.97 2.73 2j4rA1 LEU 290 H 0.03 0.29 0.23 -0.55 8.37 8.38 2j4rA1 LEU 290 HA 0.01 0.19 0.78 -0.75 4.35 4.58 2j4rA1 LEU 290 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 2j4rA1 LEU 290 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 2j4rA1 LEU 290 HG 0.03 0.05 -0.05 -0.04 1.64 1.63 2j4rA1 LEU 290 HD13 -0.04 -0.04 -0.33 -0.04 0.93 0.48 2j4rA1 LEU 290 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.82 2j4rA1 ILE 291 H -0.03 0.47 0.36 -0.55 8.25 8.50 2j4rA1 ILE 291 HA -0.04 0.28 0.96 -0.75 4.18 4.63 2j4rA1 ILE 291 HB -0.08 -0.08 0.03 -0.04 1.89 1.72 2j4rA1 ILE 291 HG12 -0.06 0.06 -0.07 -0.04 1.49 1.37 2j4rA1 ILE 291 HG13 -0.04 0.02 -0.19 -0.04 1.21 0.96 2j4rA1 ILE 291 HG23 -0.13 0.06 -0.11 -0.04 0.93 0.71 2j4rA1 ILE 291 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.66 2j4rA1 VAL 292 H -0.06 0.75 0.22 -0.55 8.24 8.59 2j4rA1 VAL 292 HA -0.04 0.12 0.82 -0.75 4.13 4.27 2j4rA1 VAL 292 HB -0.03 0.08 0.06 -0.04 2.12 2.20 2j4rA1 VAL 292 HG13 0.00 -0.04 -0.31 -0.04 0.97 0.58 2j4rA1 VAL 292 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.69 2j4rA1 SER 293 H 0.02 0.76 0.32 -0.55 8.46 9.02 2j4rA1 SER 293 HA 0.07 0.09 1.11 -0.75 4.49 5.01 2j4rA1 SER 293 HB2 0.03 0.06 -0.12 -0.04 3.95 3.88 2j4rA1 SER 293 HB3 0.09 0.04 0.03 -0.04 3.93 4.05 2j4rA1 ASP 294 H 0.75 0.19 0.13 -0.55 8.40 8.93 2j4rA1 ASP 294 HA 0.22 0.08 0.52 -0.75 4.63 4.70 2j4rA1 ASP 294 HB2 0.21 -0.06 0.03 -0.04 2.71 2.85 2j4rA1 ASP 294 HB3 0.06 0.09 0.06 -0.04 2.70 2.87 2j4rA1 TRP 295 H 0.36 0.08 -0.13 -0.55 7.97 7.73 2j4rA1 TRP 295 HA -0.00 0.07 0.72 -0.75 4.62 4.65 2j4rA1 TRP 295 HB2 0.03 0.04 -0.00 -0.04 3.23 3.25 2j4rA1 TRP 295 HB3 0.03 0.03 -0.13 -0.04 3.23 3.12 2j4rA1 TRP 295 HD1 -0.09 -0.09 -0.47 -0.04 7.22 6.53 2j4rA1 TRP 295 HE1 -0.09 0.03 -0.04 -0.04 10.20 10.05 2j4rA1 TRP 295 HE3 0.09 0.06 -0.03 -0.04 7.59 7.67 2j4rA1 TRP 295 HZ2 -0.03 -0.05 -0.01 -0.04 7.44 7.30 2j4rA1 TRP 295 HZ3 0.12 0.08 -0.09 -0.04 7.13 7.19 2j4rA1 TRP 295 HH2 0.05 0.11 -0.12 -0.04 7.19 7.19 2j4rA1 GLY 296 H 0.02 0.01 0.01 -0.55 8.43 7.92 2j4rA1 GLY 296 HA2 0.12 0.36 0.77 -0.51 4.01 4.75 2j4rA1 GLY 296 HA3 0.07 -0.08 0.30 -0.51 4.01 3.79 2j4rA1 LEU 297 H 0.04 0.14 0.08 -0.55 8.37 8.09 2j4rA1 LEU 297 HA 0.09 0.15 0.24 -0.75 4.35 4.07 2j4rA1 LEU 297 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 2j4rA1 LEU 297 HB3 0.01 -0.09 0.14 -0.04 1.64 1.66 2j4rA1 LEU 297 HG -0.07 0.04 -0.29 -0.04 1.64 1.27 2j4rA1 LEU 297 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2j4rA1 LEU 297 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2j4rA1 ARG 298 H -0.07 0.07 -0.06 -0.55 8.46 7.84 2j4rA1 ARG 298 HA -0.17 0.08 0.25 -0.75 4.34 3.76 2j4rA1 ARG 298 HB2 -0.11 -0.02 0.01 -0.04 1.90 1.74 2j4rA1 ARG 298 HB3 -0.12 -0.10 0.02 -0.04 1.80 1.56 2j4rA1 ARG 298 HG2 -0.23 0.05 -0.30 -0.04 1.67 1.14 2j4rA1 ARG 298 HG3 -0.19 0.08 -0.18 -0.04 1.67 1.33 2j4rA1 ARG 298 HD2 -0.14 0.14 -0.13 -0.04 3.22 3.04 2j4rA1 ARG 298 HD3 -0.12 -0.06 -0.12 -0.04 3.22 2.88 2j4rA1 GLU 299 H -0.21 -0.08 -0.53 -0.55 8.60 7.23 2j4rA1 GLU 299 HA -0.49 0.19 0.54 -0.75 4.29 3.78 2j4rA1 GLU 299 HB2 -0.41 -0.06 -0.01 -0.04 2.09 1.57 2j4rA1 GLU 299 HB3 -1.42 0.13 -0.02 -0.04 1.99 0.64 2j4rA1 GLU 299 HG2 -1.86 0.11 -0.05 -0.04 2.34 0.50 2j4rA1 GLU 299 HG3 -0.70 0.06 -0.14 -0.04 2.34 1.51 2j4rA1 GLY 300 H -0.07 0.39 -0.13 -0.55 8.43 8.07 2j4rA1 GLY 300 HA2 0.09 0.01 0.30 -0.51 4.01 3.90 2j4rA1 GLY 300 HA3 0.12 0.16 0.13 -0.51 4.01 3.92 2j4rA1 VAL 301 H -0.20 0.42 -0.27 -0.55 8.24 7.64 2j4rA1 VAL 301 HA -0.41 0.02 0.31 -0.75 4.13 3.29 2j4rA1 VAL 301 HB -0.28 0.07 -0.05 -0.04 2.12 1.83 2j4rA1 VAL 301 HG13 -0.33 0.01 -0.17 -0.04 0.97 0.44 2j4rA1 VAL 301 HG23 -0.67 0.04 -0.15 -0.04 0.95 0.13 2j4rA1 LEU 302 H -0.21 0.09 -0.37 -0.55 8.37 7.34 2j4rA1 LEU 302 HA -0.13 0.07 0.16 -0.75 4.35 3.69 2j4rA1 LEU 302 HB2 -0.28 -0.02 0.06 -0.04 1.64 1.36 2j4rA1 LEU 302 HB3 -0.21 0.05 -0.21 -0.04 1.64 1.23 2j4rA1 LEU 302 HG -0.17 -0.01 -0.19 -0.04 1.64 1.23 2j4rA1 LEU 302 HD13 -0.15 -0.06 -0.29 -0.04 0.93 0.39 2j4rA1 LEU 302 HD23 -0.26 0.10 -0.02 -0.04 0.89 0.67 2j4rA1 VAL 303 H -0.11 0.30 -0.37 -0.55 8.24 7.50 2j4rA1 VAL 303 HA -0.17 0.00 0.15 -0.75 4.13 3.37 2j4rA1 VAL 303 HB 0.07 0.14 -0.01 -0.04 2.12 2.28 2j4rA1 VAL 303 HG13 0.05 0.00 -0.24 -0.04 0.97 0.73 2j4rA1 VAL 303 HG23 0.06 0.04 -0.12 -0.04 0.95 0.89 2j4rA1 SER 304 H 0.03 0.29 -0.39 -0.55 8.46 7.85 2j4rA1 SER 304 HA -0.00 -0.11 0.33 -0.75 4.49 3.96 2j4rA1 SER 304 HB2 0.07 -0.09 0.06 -0.04 3.95 3.95 2j4rA1 SER 304 HB3 0.14 -0.12 0.07 -0.04 3.93 3.98 2j4rA1 GLU 305 H -0.07 0.19 0.43 -0.55 8.60 8.60 2j4rA1 GLU 305 HA -0.05 -0.21 0.19 -0.75 4.29 3.46 2j4rA1 GLU 305 HB2 -0.03 0.35 0.48 -0.04 2.09 2.85 2j4rA1 GLU 305 HB3 -0.03 -0.11 0.08 -0.04 1.99 1.89 2j4rA1 GLU 305 HG2 -0.01 -0.05 -0.37 -0.04 2.34 1.86 2j4rA1 GLU 305 HG3 -0.01 -0.09 -0.04 -0.04 2.34 2.15