============================================================================= 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. TRP 2 1.040 6.123 42.528 -11.956 -99.200 -91.000 TRP6 2 1.020 3.915 42.694 -12.782 -99.200 -91.000 PHE 7 1.000 2.543 33.326 -12.262 -99.200 -91.000 TYR 22 0.840 -14.968 35.558 29.433 -99.200 -91.000 TRP 26 1.040 -3.082 38.391 23.387 -99.200 -91.000 TRP6 26 1.020 -1.474 40.114 23.210 -99.200 -91.000 TRP 28 1.040 -2.101 36.482 17.134 -99.200 -91.000 TRP6 28 1.020 0.044 37.225 17.802 -99.200 -91.000 PHE 37 1.000 -10.679 38.240 4.085 -99.200 -91.000 PHE 70 1.000 5.300 40.834 -28.081 -99.200 -91.000 HIS 83 0.900 -4.496 30.848 -25.291 -99.200 -91.000 PHE 86 1.000 -8.500 33.292 -13.808 -99.200 -91.000 TYR 89 0.840 -10.938 21.888 -2.909 -99.200 -91.000 TYR 107 0.840 -20.904 35.606 -10.704 -99.200 -91.000 PHE 108 1.000 -12.682 34.491 -8.586 -99.200 -91.000 TYR 129 0.840 -13.285 42.006 -16.618 -99.200 -91.000 PHE 149 1.000 -13.779 41.858 -27.705 -99.200 -91.000 PHE 157 1.000 -3.632 40.557 -21.565 -99.200 -91.000 TYR 158 0.840 -10.106 31.934 -24.983 -99.200 -91.000 PHE 180 1.000 -7.359 45.671 -8.743 -99.200 -91.000 TYR 209 0.840 -11.676 48.871 -30.150 -99.200 -91.000 TYR 215 0.840 -0.681 45.578 -34.840 -99.200 -91.000 TYR 225 0.840 -6.123 39.795 -16.847 -99.200 -91.000 PHE 239 1.000 -18.836 28.096 5.665 -99.200 -91.000 TRP 249 1.040 -13.804 30.673 5.576 -99.200 -91.000 TRP6 249 1.020 -13.699 31.944 3.585 -99.200 -91.000 TYR 259 0.840 3.296 33.272 -22.392 -99.200 -91.000 TYR 260 0.840 -3.262 29.562 -30.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6gA1 SER 0 HA 0.02 -0.05 0.12 -0.75 4.49 3.84 2j6gA1 SER 0 HB2 -0.13 -0.00 0.11 -0.04 3.95 3.89 2j6gA1 SER 0 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2j6gA1 TRP 1 H 0.36 0.24 0.12 -0.55 7.97 8.14 2j6gA1 TRP 1 HA 0.01 0.18 0.94 -0.75 4.62 5.00 2j6gA1 TRP 1 HB2 0.02 -0.04 0.01 -0.04 3.23 3.18 2j6gA1 TRP 1 HB3 -0.00 0.01 -0.04 -0.04 3.23 3.15 2j6gA1 TRP 1 HD1 0.02 0.05 -0.08 -0.04 7.22 7.17 2j6gA1 TRP 1 HE1 0.02 0.01 -0.07 -0.04 10.20 10.12 2j6gA1 TRP 1 HE3 -0.03 0.01 -0.04 -0.04 7.59 7.49 2j6gA1 TRP 1 HZ2 0.03 0.28 -0.01 -0.04 7.44 7.70 2j6gA1 TRP 1 HZ3 0.00 -0.10 -0.48 -0.04 7.13 6.51 2j6gA1 TRP 1 HH2 0.03 -0.07 -0.19 -0.04 7.19 6.92 2j6gA1 MET 2 H 0.16 0.22 0.16 -0.55 8.47 8.46 2j6gA1 MET 2 HA 0.17 0.13 0.93 -0.75 4.52 5.00 2j6gA1 MET 2 HB2 0.39 -0.01 0.07 -0.04 2.15 2.57 2j6gA1 MET 2 HB3 0.29 0.08 -0.02 -0.04 2.03 2.33 2j6gA1 MET 2 HG2 0.14 0.01 -0.06 -0.04 2.63 2.68 2j6gA1 MET 2 HG3 0.16 -0.01 -0.33 -0.04 2.56 2.34 2j6gA1 MET 2 HE3 0.16 0.00 -0.00 -0.04 2.10 2.22 2j6gA1 THR 3 H 0.13 0.10 0.14 -0.55 8.28 8.11 2j6gA1 THR 3 HA 0.13 0.21 0.79 -0.75 4.39 4.77 2j6gA1 THR 3 HB 0.06 0.00 0.02 -0.04 4.32 4.35 2j6gA1 THR 3 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 2j6gA1 GLY 4 H 0.06 0.08 0.13 -0.55 8.43 8.16 2j6gA1 GLY 4 HA2 0.05 -0.00 0.30 -0.51 4.01 3.85 2j6gA1 GLY 4 HA3 0.10 0.08 0.43 -0.51 4.01 4.11 2j6gA1 ASP 5 H 0.16 0.08 0.13 -0.55 8.40 8.22 2j6gA1 ASP 5 HA 0.21 0.16 0.50 -0.75 4.63 4.74 2j6gA1 ASP 5 HB2 0.08 -0.06 0.24 -0.04 2.71 2.94 2j6gA1 ASP 5 HB3 0.06 0.08 0.11 -0.04 2.70 2.91 2j6gA1 PHE 6 H 0.26 0.19 0.29 -0.55 8.34 8.52 2j6gA1 PHE 6 HA 0.04 0.06 0.31 -0.75 4.62 4.27 2j6gA1 PHE 6 HB2 0.09 0.13 -0.06 -0.04 3.15 3.27 2j6gA1 PHE 6 HB3 0.03 -0.09 0.13 -0.04 3.06 3.09 2j6gA1 PHE 6 HD2 0.02 -0.05 -0.18 -0.04 7.28 7.03 2j6gA1 PHE 6 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 2j6gA1 PHE 6 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.21 2j6gA1 ASN 7 H -0.56 0.23 0.25 -0.55 8.53 7.90 2j6gA1 ASN 7 HA -0.27 0.36 0.90 -0.75 4.76 4.99 2j6gA1 ASN 7 HB2 -0.20 -0.06 0.15 -0.04 2.88 2.74 2j6gA1 ASN 7 HB3 -0.16 0.00 0.09 -0.04 2.79 2.68 2j6gA1 ASN 7 HD21 -0.05 -0.06 -0.00 -0.04 7.03 6.88 2j6gA1 ASN 7 HD22 -0.08 0.04 0.05 -0.04 7.74 7.72 2j6gA1 GLY 8 H -0.21 0.61 0.36 -0.55 8.43 8.64 2j6gA1 GLY 8 HA2 -0.22 0.10 0.61 -0.51 4.01 3.99 2j6gA1 GLY 8 HA3 -0.15 0.05 0.39 -0.51 4.01 3.79 2j6gA1 SER 9 H 0.00 0.28 0.25 -0.55 8.46 8.44 2j6gA1 SER 9 HA 0.04 0.32 0.94 -0.75 4.49 5.03 2j6gA1 SER 9 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 2j6gA1 SER 9 HB3 -0.00 0.02 -0.15 -0.04 3.93 3.76 2j6gA1 VAL 10 H 0.05 0.69 0.30 -0.55 8.24 8.74 2j6gA1 VAL 10 HA 0.03 0.12 0.85 -0.75 4.13 4.38 2j6gA1 VAL 10 HB 0.07 -0.03 0.17 -0.04 2.12 2.29 2j6gA1 VAL 10 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 2j6gA1 VAL 10 HG23 0.06 0.01 -0.06 -0.04 0.95 0.91 2j6gA1 ASP 11 H 0.00 0.16 0.08 -0.55 8.40 8.09 2j6gA1 ASP 11 HA 0.02 0.07 0.72 -0.75 4.63 4.69 2j6gA1 ASP 11 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.65 2j6gA1 ASP 11 HB3 -0.06 0.04 -0.11 -0.04 2.70 2.52 2j6gA1 ILE 12 H 0.03 0.30 -0.03 -0.55 8.25 8.00 2j6gA1 ILE 12 HA 0.04 0.29 0.75 -0.75 4.18 4.51 2j6gA1 ILE 12 HB 0.16 0.11 0.15 -0.04 1.89 2.28 2j6gA1 ILE 12 HG12 0.15 0.01 -0.09 -0.04 1.49 1.52 2j6gA1 ILE 12 HG13 0.12 -0.05 -0.43 -0.04 1.21 0.81 2j6gA1 ILE 12 HG23 0.26 -0.01 -0.08 -0.04 0.93 1.06 2j6gA1 ILE 12 HD13 0.23 0.01 -0.08 -0.04 0.88 1.00 2j6gA1 GLY 13 H -0.18 0.75 0.45 -0.55 8.43 8.90 2j6gA1 GLY 13 HA2 -2.54 -0.02 0.26 -0.51 4.01 1.19 2j6gA1 GLY 13 HA3 -0.80 0.18 0.60 -0.51 4.01 3.47 2j6gA1 GLY 14 H -1.34 0.55 0.34 -0.55 8.43 7.43 2j6gA1 GLY 14 HA2 -0.24 0.06 0.25 -0.51 4.01 3.57 2j6gA1 GLY 14 HA3 -0.12 0.19 0.51 -0.51 4.01 4.08 2j6gA1 SER 15 H 0.13 0.75 0.37 -0.55 8.46 9.17 2j6gA1 SER 15 HA 0.20 0.20 1.12 -0.75 4.49 5.26 2j6gA1 SER 15 HB2 0.08 0.01 -0.00 -0.04 3.95 4.00 2j6gA1 SER 15 HB3 0.04 -0.02 -0.11 -0.04 3.93 3.79 2j6gA1 ILE 16 H 0.20 0.74 0.36 -0.55 8.25 9.00 2j6gA1 ILE 16 HA 0.13 0.27 0.83 -0.75 4.18 4.65 2j6gA1 ILE 16 HB 0.02 -0.02 0.04 -0.04 1.89 1.88 2j6gA1 ILE 16 HG12 0.13 0.00 -0.24 -0.04 1.49 1.34 2j6gA1 ILE 16 HG13 0.38 -0.07 -0.44 -0.04 1.21 1.04 2j6gA1 ILE 16 HG23 -0.02 -0.01 -0.42 -0.04 0.93 0.43 2j6gA1 ILE 16 HD13 -0.18 0.01 -0.19 -0.04 0.88 0.47 2j6gA1 THR 17 H 0.06 0.57 0.32 -0.55 8.28 8.68 2j6gA1 THR 17 HA 0.03 0.08 0.93 -0.75 4.39 4.68 2j6gA1 THR 17 HB 0.04 0.05 0.11 -0.04 4.32 4.47 2j6gA1 THR 17 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.05 2j6gA1 ALA 18 H 0.02 0.12 0.15 -0.55 8.40 8.14 2j6gA1 ALA 18 HA 0.01 -0.03 0.75 -0.75 4.34 4.32 2j6gA1 ALA 18 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2j6gA1 ASP 19 H 0.02 0.04 0.19 -0.55 8.40 8.10 2j6gA1 ASP 19 HA 0.03 0.09 0.47 -0.75 4.63 4.46 2j6gA1 ASP 20 H 0.03 0.26 0.10 -0.55 8.40 8.24 2j6gA1 ASP 20 HA 0.02 0.09 0.76 -0.75 4.63 4.75 2j6gA1 ASP 20 HB2 -0.01 0.14 -0.21 -0.04 2.71 2.60 2j6gA1 ASP 20 HB3 -0.01 0.03 0.14 -0.04 2.70 2.81 2j6gA1 TYR 21 H 0.17 0.19 0.10 -0.55 8.29 8.20 2j6gA1 TYR 21 HA 0.01 0.13 0.31 -0.75 4.56 4.25 2j6gA1 TYR 21 HB2 -0.00 0.06 0.09 -0.04 3.06 3.16 2j6gA1 TYR 21 HB3 0.00 -0.01 0.10 -0.04 2.98 3.03 2j6gA1 TYR 21 HD2 0.01 0.01 -0.09 -0.04 7.15 7.03 2j6gA1 TYR 21 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2j6gA1 ARG 22 H -0.54 -0.02 -0.46 -0.55 8.46 6.88 2j6gA1 ARG 22 HA -0.23 0.12 0.42 -0.75 4.34 3.89 2j6gA1 ARG 22 HB2 -0.25 -0.01 -0.03 -0.04 1.90 1.57 2j6gA1 ARG 22 HB3 -0.17 0.02 0.05 -0.04 1.80 1.67 2j6gA1 ARG 22 HG2 -0.52 0.04 -0.01 -0.04 1.67 1.15 2j6gA1 ARG 22 HG3 -1.48 -0.11 -0.01 -0.04 1.67 0.03 2j6gA1 ARG 22 HD2 -0.15 0.02 -0.00 -0.04 3.22 3.06 2j6gA1 ARG 22 HD3 -0.20 0.01 -0.00 -0.04 3.22 2.98 2j6gA1 GLN 23 H -0.06 0.40 -0.25 -0.55 8.47 8.01 2j6gA1 GLN 23 HA 0.09 0.03 0.71 -0.75 4.36 4.44 2j6gA1 GLN 23 HB2 0.04 0.10 0.21 -0.04 2.15 2.46 2j6gA1 GLN 23 HB3 0.10 0.02 0.06 -0.04 2.02 2.16 2j6gA1 GLN 23 HG2 0.05 0.01 -0.00 -0.04 2.40 2.41 2j6gA1 GLN 23 HG3 -0.01 -0.11 -0.00 -0.04 2.39 2.23 2j6gA1 LYS 24 H 0.19 0.11 0.19 -0.55 8.42 8.36 2j6gA1 LYS 24 HA -0.09 0.23 0.65 -0.75 4.32 4.35 2j6gA1 LYS 24 HB2 -0.27 -0.03 0.04 -0.04 1.87 1.57 2j6gA1 LYS 24 HB3 -0.37 -0.02 0.12 -0.04 1.79 1.48 2j6gA1 LYS 24 HG2 0.03 0.17 -0.14 -0.04 1.46 1.47 2j6gA1 LYS 24 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 2j6gA1 LYS 24 HD2 -0.08 -0.06 -0.03 -0.04 1.69 1.48 2j6gA1 LYS 24 HD3 -0.02 0.13 -0.35 -0.04 1.68 1.40 2j6gA1 LYS 24 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 2j6gA1 LYS 24 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 2j6gA1 TRP 25 H 0.27 0.10 -0.01 -0.55 7.97 7.79 2j6gA1 TRP 25 HA -0.11 0.21 0.90 -0.75 4.62 4.86 2j6gA1 TRP 25 HB2 0.28 -0.05 0.01 -0.04 3.23 3.44 2j6gA1 TRP 25 HB3 -0.05 0.07 -0.02 -0.04 3.23 3.18 2j6gA1 TRP 25 HD1 0.10 -0.09 -0.00 -0.04 7.22 7.18 2j6gA1 TRP 25 HE1 0.06 0.01 -0.02 -0.04 10.20 10.20 2j6gA1 TRP 25 HE3 -0.37 0.04 0.04 -0.04 7.59 7.26 2j6gA1 TRP 25 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 2j6gA1 TRP 25 HZ3 -0.13 0.00 0.02 -0.04 7.13 6.98 2j6gA1 TRP 25 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 2j6gA1 GLU 26 H -0.18 0.25 0.20 -0.55 8.60 8.33 2j6gA1 GLU 26 HA 0.16 0.14 0.63 -0.75 4.29 4.47 2j6gA1 GLU 26 HB2 0.04 0.03 0.10 -0.04 2.09 2.21 2j6gA1 GLU 26 HB3 0.04 0.06 -0.05 -0.04 1.99 2.01 2j6gA1 GLU 26 HG2 -0.09 -0.06 -0.01 -0.04 2.34 2.13 2j6gA1 GLU 26 HG3 -0.08 0.02 -0.10 -0.04 2.34 2.13 2j6gA1 TRP 27 H 0.21 0.28 0.20 -0.55 7.97 8.12 2j6gA1 TRP 27 HA 0.05 0.17 0.89 -0.75 4.62 4.97 2j6gA1 TRP 27 HB2 0.01 -0.01 -0.08 -0.04 3.23 3.11 2j6gA1 TRP 27 HB3 0.00 0.04 -0.01 -0.04 3.23 3.22 2j6gA1 TRP 27 HD1 0.07 0.02 -0.22 -0.04 7.22 7.04 2j6gA1 TRP 27 HE1 0.07 -0.02 -0.20 -0.04 10.20 10.01 2j6gA1 TRP 27 HE3 -0.01 0.03 0.02 -0.04 7.59 7.59 2j6gA1 TRP 27 HZ2 -0.49 -0.03 -0.05 -0.04 7.44 6.83 2j6gA1 TRP 27 HZ3 -0.05 -0.00 0.00 -0.04 7.13 7.04 2j6gA1 TRP 27 HH2 -0.27 -0.01 -0.01 -0.04 7.19 6.86 2j6gA1 LYS 28 H 0.21 0.29 0.22 -0.55 8.42 8.59 2j6gA1 LYS 28 HA 0.08 0.07 0.28 -0.75 4.32 4.00 2j6gA1 LYS 28 HB2 -0.01 0.03 0.15 -0.04 1.87 1.99 2j6gA1 LYS 28 HB3 0.03 0.13 0.11 -0.04 1.79 2.02 2j6gA1 LYS 28 HG2 0.03 -0.09 -0.05 -0.04 1.46 1.31 2j6gA1 LYS 28 HG3 0.02 0.07 -0.18 -0.04 1.46 1.32 2j6gA1 LYS 28 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 2j6gA1 LYS 28 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2j6gA1 LYS 28 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2j6gA1 LYS 28 HE3 0.00 0.05 -0.02 -0.04 2.99 2.97 2j6gA1 VAL 29 H 0.00 0.19 0.12 -0.55 8.24 8.01 2j6gA1 VAL 29 HA 0.03 0.19 0.95 -0.75 4.13 4.55 2j6gA1 VAL 29 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 2j6gA1 VAL 29 HG13 0.01 0.00 -0.09 -0.04 0.97 0.84 2j6gA1 VAL 29 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.82 2j6gA1 GLY 30 H 0.01 0.10 0.11 -0.55 8.43 8.10 2j6gA1 GLY 30 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2j6gA1 GLY 30 HA3 -0.02 0.00 0.34 -0.51 4.01 3.82 2j6gA1 THR 31 H -0.02 0.17 0.01 -0.55 8.28 7.90 2j6gA1 THR 31 HA -0.02 0.18 0.82 -0.75 4.39 4.61 2j6gA1 THR 31 HB 0.00 0.07 0.13 -0.04 4.32 4.47 2j6gA1 THR 31 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.02 2j6gA1 GLY 32 H -0.08 0.20 0.05 -0.55 8.43 8.05 2j6gA1 GLY 32 HA2 -0.02 0.32 0.95 -0.51 4.01 4.75 2j6gA1 GLY 32 HA3 -0.06 -0.06 0.36 -0.51 4.01 3.74 2j6gA1 LEU 33 H -0.05 0.25 0.20 -0.55 8.37 8.23 2j6gA1 LEU 33 HA -0.15 0.20 0.87 -0.75 4.35 4.51 2j6gA1 LEU 33 HB2 0.07 0.16 0.12 -0.04 1.64 1.95 2j6gA1 LEU 33 HB3 0.24 -0.07 0.23 -0.04 1.64 2.01 2j6gA1 LEU 33 HG 0.07 -0.01 -0.18 -0.04 1.64 1.48 2j6gA1 LEU 33 HD13 0.12 0.01 -0.08 -0.04 0.93 0.94 2j6gA1 LEU 33 HD23 0.22 0.02 -0.04 -0.04 0.89 1.05 2j6gA1 ASN 34 H -0.19 0.05 -0.13 -0.55 8.53 7.71 2j6gA1 ASN 34 HA -0.23 0.09 0.75 -0.75 4.76 4.62 2j6gA1 ASN 34 HB2 -0.15 -0.00 -0.01 -0.04 2.88 2.68 2j6gA1 ASN 34 HB3 -0.11 0.11 -0.21 -0.04 2.79 2.55 2j6gA1 ASN 34 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 2j6gA1 ASN 34 HD22 -0.08 -0.01 -0.04 -0.04 7.74 7.57 2j6gA1 GLY 35 H -0.55 0.12 -0.23 -0.55 8.43 7.23 2j6gA1 GLY 35 HA2 -0.15 0.20 0.87 -0.51 4.01 4.41 2j6gA1 GLY 35 HA3 -0.20 -0.02 0.29 -0.51 4.01 3.58 2j6gA1 PHE 36 H -0.20 0.49 0.14 -0.55 8.34 8.21 2j6gA1 PHE 36 HA 0.06 0.08 0.62 -0.75 4.62 4.62 2j6gA1 PHE 36 HB2 0.17 0.02 -0.01 -0.04 3.15 3.28 2j6gA1 PHE 36 HB3 0.20 0.01 -0.07 -0.04 3.06 3.16 2j6gA1 PHE 36 HD2 0.04 0.09 0.03 -0.04 7.28 7.40 2j6gA1 PHE 36 HE2 0.06 0.04 0.05 -0.04 7.38 7.48 2j6gA1 PHE 36 HZ 0.06 0.03 0.00 -0.04 7.32 7.37 2j6gA1 GLY 37 H 0.23 0.19 0.24 -0.55 8.43 8.54 2j6gA1 GLY 37 HA2 0.17 0.23 1.05 -0.51 4.01 4.95 2j6gA1 GLY 37 HA3 0.13 0.00 0.38 -0.51 4.01 4.01 2j6gA1 ASN 38 H 0.18 0.70 0.39 -0.55 8.53 9.25 2j6gA1 ASN 38 HA 0.10 0.17 0.86 -0.75 4.76 5.13 2j6gA1 ASN 38 HB2 0.17 0.01 -0.06 -0.04 2.88 2.95 2j6gA1 ASN 38 HB3 0.07 0.02 0.08 -0.04 2.79 2.91 2j6gA1 ASN 38 HD21 0.06 0.03 -0.03 -0.04 7.03 7.05 2j6gA1 ASN 38 HD22 0.06 -0.06 0.09 -0.04 7.74 7.79 2j6gA1 VAL 39 H 0.05 0.16 0.19 -0.55 8.24 8.09 2j6gA1 VAL 39 HA 0.04 0.34 1.05 -0.75 4.13 4.81 2j6gA1 VAL 39 HB 0.02 -0.12 0.18 -0.04 2.12 2.16 2j6gA1 VAL 39 HG13 0.04 0.03 -0.15 -0.04 0.97 0.85 2j6gA1 VAL 39 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91 2j6gA1 LEU 40 H 0.00 0.41 0.19 -0.55 8.37 8.43 2j6gA1 LEU 40 HA -0.04 0.11 0.28 -0.75 4.35 3.94 2j6gA1 LEU 40 HB2 -0.01 -0.10 0.10 -0.04 1.64 1.58 2j6gA1 LEU 40 HB3 -0.03 0.11 -0.03 -0.04 1.64 1.65 2j6gA1 LEU 40 HG -0.02 -0.03 -0.39 -0.04 1.64 1.16 2j6gA1 LEU 40 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.70 2j6gA1 LEU 40 HD23 -0.07 0.06 -0.38 -0.04 0.89 0.46 2j6gA1 ASN 41 H -0.00 0.00 -0.24 -0.55 8.53 7.75 2j6gA1 ASN 41 HA -0.01 0.15 0.42 -0.75 4.76 4.57 2j6gA1 ASN 41 HB2 0.00 -0.07 0.06 -0.04 2.88 2.83 2j6gA1 ASN 41 HB3 -0.00 0.06 0.05 -0.04 2.79 2.86 2j6gA1 ASN 41 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2j6gA1 ASN 41 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2j6gA1 ASP 42 H -0.00 0.42 -0.39 -0.55 8.40 7.88 2j6gA1 ASP 42 HA -0.00 0.06 0.52 -0.75 4.63 4.46 2j6gA1 ASP 42 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 2j6gA1 ASP 42 HB3 0.00 0.00 0.10 -0.04 2.70 2.76 2j6gA1 LEU 43 H -0.03 0.34 -0.30 -0.55 8.37 7.84 2j6gA1 LEU 43 HA -0.03 0.20 0.36 -0.75 4.35 4.12 2j6gA1 LEU 43 HB2 -0.05 0.09 0.07 -0.04 1.64 1.70 2j6gA1 LEU 43 HB3 -0.05 -0.13 -0.23 -0.04 1.64 1.18 2j6gA1 LEU 43 HG -0.07 -0.07 -0.12 -0.04 1.64 1.34 2j6gA1 LEU 43 HD13 -0.15 0.05 0.00 -0.04 0.93 0.79 2j6gA1 LEU 43 HD23 -0.12 0.01 -0.44 -0.04 0.89 0.30 2j6gA1 THR 44 H -0.03 0.66 0.37 -0.55 8.28 8.73 2j6gA1 THR 44 HA -0.02 0.19 0.90 -0.75 4.39 4.70 2j6gA1 THR 44 HB -0.02 -0.14 0.19 -0.04 4.32 4.31 2j6gA1 THR 44 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 2j6gA1 ASN 45 H -0.02 0.18 0.16 -0.55 8.53 8.30 2j6gA1 ASN 45 HA -0.02 0.06 0.36 -0.75 4.76 4.41 2j6gA1 ASN 45 HB2 -0.02 0.00 -0.08 -0.04 2.88 2.74 2j6gA1 ASN 45 HB3 -0.02 0.00 0.12 -0.04 2.79 2.86 2j6gA1 ASN 45 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.97 2j6gA1 ASN 45 HD22 -0.02 0.03 0.00 -0.04 7.74 7.71 2j6gA1 GLY 46 H -0.01 0.08 -0.03 -0.55 8.43 7.92 2j6gA1 GLY 46 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 2j6gA1 GLY 46 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 2j6gA1 GLY 47 H -0.02 0.03 -0.48 -0.55 8.43 7.40 2j6gA1 GLY 47 HA2 -0.05 0.06 0.13 -0.51 4.01 3.64 2j6gA1 GLY 47 HA3 -0.04 0.06 0.32 -0.51 4.01 3.84 2j6gA1 THR 48 H -0.01 0.38 -0.25 -0.55 8.28 7.86 2j6gA1 THR 48 HA 0.05 0.18 0.91 -0.75 4.39 4.78 2j6gA1 THR 48 HB 0.05 0.12 0.02 -0.04 4.32 4.48 2j6gA1 THR 48 HG23 0.02 0.01 -0.36 -0.04 1.22 0.84 2j6gA1 LYS 49 H -0.00 0.43 0.15 -0.55 8.42 8.44 2j6gA1 LYS 49 HA -0.01 0.40 1.11 -0.75 4.32 5.07 2j6gA1 LYS 49 HB2 -0.03 0.02 -0.12 -0.04 1.87 1.70 2j6gA1 LYS 49 HB3 -0.03 -0.15 -0.02 -0.04 1.79 1.55 2j6gA1 LYS 49 HG2 -0.06 -0.02 -0.37 -0.04 1.46 0.96 2j6gA1 LYS 49 HG3 -0.08 0.08 -0.16 -0.04 1.46 1.26 2j6gA1 LYS 49 HD2 -0.05 0.01 -0.11 -0.04 1.69 1.50 2j6gA1 LYS 49 HD3 -0.05 -0.07 -0.12 -0.04 1.68 1.41 2j6gA1 LYS 49 HE2 -0.07 -0.00 -0.15 -0.04 2.99 2.72 2j6gA1 LYS 49 HE3 -0.08 0.02 -0.13 -0.04 2.99 2.76 2j6gA1 LEU 50 H -0.08 0.78 0.31 -0.55 8.37 8.83 2j6gA1 LEU 50 HA -0.05 0.17 0.86 -0.75 4.35 4.58 2j6gA1 LEU 50 HB2 -0.04 0.00 -0.12 -0.04 1.64 1.44 2j6gA1 LEU 50 HB3 -0.20 -0.04 0.10 -0.04 1.64 1.46 2j6gA1 LEU 50 HG -0.07 0.01 -0.35 -0.04 1.64 1.19 2j6gA1 LEU 50 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 2j6gA1 LEU 50 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 2j6gA1 THR 51 H -0.06 0.26 0.11 -0.55 8.28 8.04 2j6gA1 THR 51 HA -0.10 0.27 1.09 -0.75 4.39 4.90 2j6gA1 THR 51 HB -0.05 -0.00 0.11 -0.04 4.32 4.34 2j6gA1 THR 51 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.94 2j6gA1 ILE 52 H -0.12 0.83 0.36 -0.55 8.25 8.77 2j6gA1 ILE 52 HA -0.10 0.14 0.90 -0.75 4.18 4.37 2j6gA1 ILE 52 HB -0.26 -0.00 0.13 -0.04 1.89 1.71 2j6gA1 ILE 52 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.29 2j6gA1 ILE 52 HG13 -0.07 -0.07 -0.46 -0.04 1.21 0.58 2j6gA1 ILE 52 HG23 -0.86 -0.00 -0.21 -0.04 0.93 -0.18 2j6gA1 ILE 52 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.77 2j6gA1 THR 53 H -0.06 0.19 0.14 -0.55 8.28 8.00 2j6gA1 THR 53 HA -0.04 0.25 0.83 -0.75 4.39 4.68 2j6gA1 THR 53 HB -0.01 -0.05 0.09 -0.04 4.32 4.31 2j6gA1 THR 53 HG23 0.00 0.07 -0.12 -0.04 1.22 1.13 2j6gA1 VAL 54 H 0.01 0.63 0.17 -0.55 8.24 8.50 2j6gA1 VAL 54 HA 0.13 0.07 0.52 -0.75 4.13 4.09 2j6gA1 VAL 54 HB 0.17 0.05 -0.03 -0.04 2.12 2.28 2j6gA1 VAL 54 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 2j6gA1 VAL 54 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 2j6gA1 THR 55 H 0.14 0.21 0.18 -0.55 8.28 8.25 2j6gA1 THR 55 HA 0.05 0.04 0.84 -0.75 4.39 4.57 2j6gA1 THR 55 HB 0.08 0.02 0.20 -0.04 4.32 4.57 2j6gA1 THR 55 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 2j6gA1 GLY 56 H 0.04 0.03 0.11 -0.55 8.43 8.07 2j6gA1 GLY 56 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 2j6gA1 GLY 56 HA3 0.04 0.22 0.65 -0.51 4.01 4.42 2j6gA1 ASN 57 H 0.01 0.12 0.14 -0.55 8.53 8.26 2j6gA1 ASN 57 HA 0.13 0.10 0.69 -0.75 4.76 4.92 2j6gA1 ASN 57 HB2 -0.08 0.11 0.09 -0.04 2.88 2.96 2j6gA1 ASN 57 HB3 -0.28 0.03 -0.07 -0.04 2.79 2.43 2j6gA1 ASN 57 HD21 -0.11 -0.02 0.03 -0.04 7.03 6.89 2j6gA1 ASN 57 HD22 -0.12 0.12 0.05 -0.04 7.74 7.76 2j6gA1 LYS 58 H 0.34 0.62 0.15 -0.55 8.42 8.97 2j6gA1 LYS 58 HA 0.14 0.25 0.83 -0.75 4.32 4.78 2j6gA1 LYS 58 HB2 0.14 -0.16 0.20 -0.04 1.87 2.01 2j6gA1 LYS 58 HB3 0.11 0.03 -0.03 -0.04 1.79 1.86 2j6gA1 LYS 58 HG2 0.14 0.18 -0.24 -0.04 1.46 1.50 2j6gA1 LYS 58 HG3 0.16 -0.09 -0.10 -0.04 1.46 1.39 2j6gA1 LYS 58 HD2 0.09 -0.01 -0.16 -0.04 1.69 1.56 2j6gA1 LYS 58 HD3 0.10 0.11 -0.47 -0.04 1.68 1.37 2j6gA1 LYS 58 HE2 0.11 0.13 -0.32 -0.04 2.99 2.87 2j6gA1 LYS 58 HE3 0.15 -0.13 -0.07 -0.04 2.99 2.90 2j6gA1 PRO 59 HA -0.16 -0.03 0.54 -0.51 4.44 4.28 2j6gA1 PRO 59 HB2 0.01 0.00 -0.05 -0.04 2.28 2.19 2j6gA1 PRO 59 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 2j6gA1 PRO 59 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 2j6gA1 PRO 59 HG3 0.24 0.15 0.10 -0.04 2.03 2.49 2j6gA1 PRO 59 HD2 0.08 0.07 0.21 -0.04 3.68 4.01 2j6gA1 PRO 59 HD3 0.17 0.29 0.10 -0.04 3.65 4.17 2j6gA1 ILE 60 H -0.17 0.56 0.53 -0.55 8.25 8.63 2j6gA1 ILE 60 HA 0.02 0.16 0.90 -0.75 4.18 4.51 2j6gA1 ILE 60 HB -0.03 0.01 -0.06 -0.04 1.89 1.76 2j6gA1 ILE 60 HG12 0.08 0.00 -0.07 -0.04 1.49 1.46 2j6gA1 ILE 60 HG13 0.02 0.03 -0.18 -0.04 1.21 1.03 2j6gA1 ILE 60 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.66 2j6gA1 ILE 60 HD13 0.18 -0.01 -0.19 -0.04 0.88 0.81 2j6gA1 LEU 61 H -0.01 0.44 0.31 -0.55 8.37 8.56 2j6gA1 LEU 61 HA 0.03 0.19 0.79 -0.75 4.35 4.60 2j6gA1 LEU 61 HB2 0.19 0.06 -0.19 -0.04 1.64 1.66 2j6gA1 LEU 61 HB3 0.29 -0.07 0.00 -0.04 1.64 1.82 2j6gA1 LEU 61 HG 0.15 -0.01 -0.47 -0.04 1.64 1.27 2j6gA1 LEU 61 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2j6gA1 LEU 61 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.63 2j6gA1 LEU 62 H -0.05 0.28 0.12 -0.55 8.37 8.17 2j6gA1 LEU 62 HA 0.14 0.27 1.01 -0.75 4.35 5.03 2j6gA1 LEU 62 HB2 -0.22 0.00 -0.02 -0.04 1.64 1.36 2j6gA1 LEU 62 HB3 0.32 0.01 -0.04 -0.04 1.64 1.89 2j6gA1 LEU 62 HG -0.06 -0.10 -0.31 -0.04 1.64 1.14 2j6gA1 LEU 62 HD13 -0.07 0.06 -0.18 -0.04 0.93 0.70 2j6gA1 LEU 62 HD23 0.10 0.02 -0.13 -0.04 0.89 0.84 2j6gA1 GLY 63 H 0.25 0.61 0.38 -0.55 8.43 9.12 2j6gA1 GLY 63 HA2 0.34 0.20 0.77 -0.51 4.01 4.81 2j6gA1 GLY 63 HA3 0.21 -0.01 0.31 -0.51 4.01 4.01 2j6gA1 ARG 64 H 0.16 0.35 0.19 -0.55 8.46 8.61 2j6gA1 ARG 64 HA 0.12 0.17 0.73 -0.75 4.34 4.61 2j6gA1 ARG 64 HB2 -0.14 0.04 0.15 -0.04 1.90 1.91 2j6gA1 ARG 64 HB3 -0.16 -0.04 -0.02 -0.04 1.80 1.54 2j6gA1 ARG 64 HG2 -0.63 -0.06 -0.07 -0.04 1.67 0.86 2j6gA1 ARG 64 HG3 -0.37 0.11 -0.31 -0.04 1.67 1.06 2j6gA1 ARG 64 HD2 -0.56 -0.03 -0.08 -0.04 3.22 2.51 2j6gA1 ARG 64 HD3 -1.60 0.01 -0.11 -0.04 3.22 1.48 2j6gA1 THR 65 H 0.11 0.43 0.30 -0.55 8.28 8.57 2j6gA1 THR 65 HA 0.11 0.08 0.78 -0.75 4.39 4.61 2j6gA1 THR 65 HB 0.15 0.24 0.12 -0.04 4.32 4.79 2j6gA1 THR 65 HG23 0.24 0.04 0.12 -0.04 1.22 1.58 2j6gA1 LYS 66 H -0.01 0.13 0.19 -0.55 8.42 8.18 2j6gA1 LYS 66 HA -0.09 0.15 0.64 -0.75 4.32 4.26 2j6gA1 LYS 66 HB2 -0.07 -0.02 0.07 -0.04 1.87 1.81 2j6gA1 LYS 66 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 2j6gA1 LYS 66 HG2 -0.07 0.05 -0.02 -0.04 1.46 1.37 2j6gA1 LYS 66 HG3 -0.04 0.01 0.05 -0.04 1.46 1.43 2j6gA1 LYS 66 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 2j6gA1 LYS 66 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 2j6gA1 LYS 66 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2j6gA1 LYS 66 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2j6gA1 GLU 67 H 0.03 0.22 0.03 -0.55 8.60 8.33 2j6gA1 GLU 67 HA 0.01 0.11 0.47 -0.75 4.29 4.12 2j6gA1 GLU 67 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 2j6gA1 GLU 67 HB3 -0.02 0.09 -0.12 -0.04 1.99 1.89 2j6gA1 GLU 67 HG2 -0.07 -0.13 -0.13 -0.04 2.34 1.97 2j6gA1 GLU 67 HG3 0.03 0.02 -0.34 -0.04 2.34 2.01 2j6gA1 ALA 68 H 0.04 0.20 0.05 -0.55 8.40 8.15 2j6gA1 ALA 68 HA 0.09 0.28 0.66 -0.75 4.34 4.62 2j6gA1 ALA 68 HB3 0.01 -0.02 -0.26 -0.04 1.41 1.09 2j6gA1 PHE 69 H -0.02 0.51 0.42 -0.55 8.34 8.69 2j6gA1 PHE 69 HA -0.01 0.14 0.67 -0.75 4.62 4.66 2j6gA1 PHE 69 HB2 -0.01 0.00 0.14 -0.04 3.15 3.24 2j6gA1 PHE 69 HB3 -0.02 0.06 -0.40 -0.04 3.06 2.66 2j6gA1 PHE 69 HD2 -0.01 0.14 -0.08 -0.04 7.28 7.28 2j6gA1 PHE 69 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.24 2j6gA1 PHE 69 HZ -0.01 0.18 0.04 -0.04 7.32 7.48 2j6gA1 ALA 70 H 0.16 0.32 0.29 -0.55 8.40 8.62 2j6gA1 ALA 70 HA -0.26 0.19 0.68 -0.75 4.34 4.20 2j6gA1 ALA 70 HB3 0.07 -0.03 0.14 -0.04 1.41 1.55 2j6gA1 THR 71 H -0.02 0.62 0.18 -0.55 8.28 8.51 2j6gA1 THR 71 HA 0.07 0.08 0.55 -0.75 4.39 4.34 2j6gA1 THR 71 HB 0.31 0.02 -0.23 -0.04 4.32 4.38 2j6gA1 THR 71 HG23 0.15 0.06 -0.16 -0.04 1.22 1.23 2j6gA1 PRO 72 HA -0.03 -0.07 0.45 -0.51 4.44 4.28 2j6gA1 PRO 72 HB2 -0.02 0.16 -0.21 -0.04 2.28 2.17 2j6gA1 PRO 72 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 2j6gA1 PRO 72 HG2 -0.00 0.06 -0.41 -0.04 2.03 1.63 2j6gA1 PRO 72 HG3 -0.00 0.02 -0.00 -0.04 2.03 2.00 2j6gA1 PRO 72 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 2j6gA1 PRO 72 HD3 0.02 0.12 0.10 -0.04 3.65 3.85 2j6gA1 VAL 73 H -0.04 0.00 0.13 -0.55 8.24 7.78 2j6gA1 VAL 73 HA -0.02 0.17 0.50 -0.75 4.13 4.04 2j6gA1 VAL 73 HB -0.02 -0.11 0.17 -0.04 2.12 2.12 2j6gA1 VAL 73 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.88 2j6gA1 VAL 73 HG23 -0.02 0.02 0.12 -0.04 0.95 1.02 2j6gA1 THR 74 H -0.03 0.01 -0.07 -0.55 8.28 7.64 2j6gA1 THR 74 HA -0.07 0.12 0.66 -0.75 4.39 4.34 2j6gA1 THR 74 HB -0.03 -0.03 0.12 -0.04 4.32 4.34 2j6gA1 THR 74 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 2j6gA1 GLY 75 H -0.06 0.14 0.10 -0.55 8.43 8.05 2j6gA1 GLY 75 HA2 -0.04 0.01 0.26 -0.51 4.01 3.74 2j6gA1 GLY 75 HA3 -0.03 0.04 0.72 -0.51 4.01 4.23 2j6gA1 GLY 76 H -0.02 0.02 0.12 -0.55 8.43 8.01 2j6gA1 GLY 76 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 2j6gA1 GLY 76 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 2j6gA1 VAL 77 H 0.02 0.07 0.17 -0.55 8.24 7.96 2j6gA1 VAL 77 HA -0.04 0.15 0.79 -0.75 4.13 4.28 2j6gA1 VAL 77 HB -0.09 -0.01 0.02 -0.04 2.12 2.00 2j6gA1 VAL 77 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 2j6gA1 VAL 77 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.68 2j6gA1 ASP 78 H -0.05 0.10 0.02 -0.55 8.40 7.92 2j6gA1 ASP 78 HA -0.02 0.20 0.69 -0.75 4.63 4.75 2j6gA1 ASP 78 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.74 2j6gA1 ASP 78 HB3 0.06 -0.07 -0.26 -0.04 2.70 2.39 2j6gA1 GLY 79 H 0.07 0.41 0.06 -0.55 8.43 8.43 2j6gA1 GLY 79 HA2 0.18 0.06 0.34 -0.51 4.01 4.08 2j6gA1 GLY 79 HA3 0.28 0.02 0.17 -0.51 4.01 3.97 2j6gA1 ILE 80 H 0.13 0.37 -0.20 -0.55 8.25 8.00 2j6gA1 ILE 80 HA 0.05 0.14 0.59 -0.75 4.18 4.22 2j6gA1 ILE 80 HB 0.15 -0.06 0.11 -0.04 1.89 2.05 2j6gA1 ILE 80 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.28 2j6gA1 ILE 80 HG13 0.07 -0.10 -0.18 -0.04 1.21 0.96 2j6gA1 ILE 80 HG23 0.10 -0.02 -0.42 -0.04 0.93 0.55 2j6gA1 ILE 80 HD13 0.12 -0.01 0.08 -0.04 0.88 1.03 2j6gA1 PRO 81 HA -0.17 0.29 0.77 -0.51 4.44 4.82 2j6gA1 PRO 81 HB2 0.11 -0.11 -0.04 -0.04 2.28 2.20 2j6gA1 PRO 81 HB3 -0.00 0.10 0.03 -0.04 2.02 2.11 2j6gA1 PRO 81 HG2 0.09 -0.02 -0.00 -0.04 2.03 2.06 2j6gA1 PRO 81 HG3 0.31 0.10 -0.03 -0.04 2.03 2.37 2j6gA1 PRO 81 HD2 -0.21 -0.14 0.26 -0.04 3.68 3.55 2j6gA1 PRO 81 HD3 0.05 0.42 0.32 -0.04 3.65 4.40 2j6gA1 HIS 82 H -0.14 0.79 0.38 -0.55 8.41 8.89 2j6gA1 HIS 82 HA -0.04 0.21 0.84 -0.75 4.63 4.89 2j6gA1 HIS 82 HB2 -0.07 -0.08 -0.02 -0.04 3.26 3.05 2j6gA1 HIS 82 HB3 -0.06 0.04 -0.10 -0.04 3.20 3.03 2j6gA1 HIS 82 HD2 0.03 0.17 -0.38 -0.04 6.97 6.74 2j6gA1 HIS 82 HE1 -0.65 -0.11 -0.04 -0.04 7.75 6.91 2j6gA1 ILE 83 H -0.16 0.75 0.14 -0.55 8.25 8.43 2j6gA1 ILE 83 HA -0.27 0.20 0.87 -0.75 4.18 4.22 2j6gA1 ILE 83 HB -0.38 -0.05 -0.20 -0.04 1.89 1.21 2j6gA1 ILE 83 HG12 -0.31 0.04 -0.22 -0.04 1.49 0.96 2j6gA1 ILE 83 HG13 -0.17 -0.11 -0.51 -0.04 1.21 0.38 2j6gA1 ILE 83 HG23 -0.87 -0.00 -0.30 -0.04 0.93 -0.29 2j6gA1 ILE 83 HD13 -0.71 0.01 -0.18 -0.04 0.88 -0.04 2j6gA1 ALA 84 H -0.30 0.60 0.26 -0.55 8.40 8.42 2j6gA1 ALA 84 HA -0.29 0.16 1.02 -0.75 4.34 4.48 2j6gA1 ALA 84 HB3 -0.12 -0.00 0.02 -0.04 1.41 1.26 2j6gA1 PHE 85 H -0.14 0.23 0.20 -0.55 8.34 8.08 2j6gA1 PHE 85 HA -0.10 0.37 1.05 -0.75 4.62 5.20 2j6gA1 PHE 85 HB2 -0.16 0.21 0.20 -0.04 3.15 3.36 2j6gA1 PHE 85 HB3 -0.19 -0.00 0.03 -0.04 3.06 2.85 2j6gA1 PHE 85 HD2 -0.17 0.11 -0.02 -0.04 7.28 7.15 2j6gA1 PHE 85 HE2 -0.12 0.03 -0.10 -0.04 7.38 7.15 2j6gA1 PHE 85 HZ -0.05 -0.03 -0.13 -0.04 7.32 7.08 2j6gA1 THR 86 H 0.07 0.65 0.35 -0.55 8.28 8.80 2j6gA1 THR 86 HA 0.02 0.20 0.72 -0.75 4.39 4.58 2j6gA1 THR 86 HB -0.00 -0.11 -0.17 -0.04 4.32 4.00 2j6gA1 THR 86 HG23 -0.01 -0.02 -0.41 -0.04 1.22 0.73 2j6gA1 ASP 87 H -0.01 0.46 0.18 -0.55 8.40 8.49 2j6gA1 ASP 87 HA 0.06 0.38 0.89 -0.75 4.63 5.22 2j6gA1 ASP 87 HB2 0.00 -0.02 0.32 -0.04 2.71 2.97 2j6gA1 ASP 87 HB3 0.02 0.11 0.15 -0.04 2.70 2.94 2j6gA1 TYR 88 H 0.12 0.26 0.21 -0.55 8.29 8.32 2j6gA1 TYR 88 HA 0.02 0.13 0.33 -0.75 4.56 4.29 2j6gA1 TYR 88 HB2 0.02 0.01 0.11 -0.04 3.06 3.17 2j6gA1 TYR 88 HB3 0.03 0.05 0.15 -0.04 2.98 3.17 2j6gA1 TYR 88 HD2 0.03 0.08 -0.06 -0.04 7.15 7.16 2j6gA1 TYR 88 HE2 0.03 -0.00 -0.24 -0.04 6.85 6.59 2j6gA1 GLU 89 H -0.34 -0.01 -0.30 -0.55 8.60 7.41 2j6gA1 GLU 89 HA -0.08 0.22 0.71 -0.75 4.29 4.39 2j6gA1 GLU 89 HB2 -0.26 -0.07 0.04 -0.04 2.09 1.76 2j6gA1 GLU 89 HB3 -0.14 0.04 0.12 -0.04 1.99 1.96 2j6gA1 GLU 89 HG2 -0.26 0.08 -0.02 -0.04 2.34 2.10 2j6gA1 GLU 89 HG3 -1.20 -0.06 -0.06 -0.04 2.34 0.98 2j6gA1 GLY 90 H -0.04 0.43 -0.35 -0.55 8.43 7.92 2j6gA1 GLY 90 HA2 -0.01 0.09 0.22 -0.51 4.01 3.79 2j6gA1 GLY 90 HA3 -0.02 0.12 0.47 -0.51 4.01 4.07 2j6gA1 ALA 91 H -0.07 -0.08 -0.27 -0.55 8.40 7.44 2j6gA1 ALA 91 HA -0.03 0.14 0.66 -0.75 4.34 4.36 2j6gA1 ALA 91 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2j6gA1 SER 92 H -0.02 0.08 0.18 -0.55 8.46 8.15 2j6gA1 SER 92 HA -0.01 0.24 0.54 -0.75 4.49 4.51 2j6gA1 SER 92 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.04 2j6gA1 SER 92 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.94 2j6gA1 VAL 93 H 0.03 0.71 0.25 -0.55 8.24 8.68 2j6gA1 VAL 93 HA 0.01 0.14 0.91 -0.75 4.13 4.43 2j6gA1 VAL 93 HB 0.01 -0.05 -0.14 -0.04 2.12 1.89 2j6gA1 VAL 93 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 2j6gA1 VAL 93 HG23 0.03 0.03 -0.19 -0.04 0.95 0.77 2j6gA1 VAL 94 H -0.01 0.18 0.16 -0.55 8.24 8.03 2j6gA1 VAL 94 HA -0.02 0.18 0.88 -0.75 4.13 4.42 2j6gA1 VAL 94 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 2j6gA1 VAL 94 HG13 -0.06 0.05 -0.08 -0.04 0.97 0.84 2j6gA1 VAL 94 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 2j6gA1 LEU 95 H -0.07 0.19 0.15 -0.55 8.37 8.09 2j6gA1 LEU 95 HA -0.10 0.18 0.77 -0.75 4.35 4.45 2j6gA1 LEU 95 HB2 -0.13 -0.04 0.11 -0.04 1.64 1.53 2j6gA1 LEU 95 HB3 -0.18 0.02 -0.08 -0.04 1.64 1.36 2j6gA1 LEU 95 HG -0.25 0.00 -0.01 -0.04 1.64 1.34 2j6gA1 LEU 95 HD13 -0.18 -0.02 -0.07 -0.04 0.93 0.61 2j6gA1 LEU 95 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.65 2j6gA1 ARG 96 H -0.35 0.76 0.43 -0.55 8.46 8.75 2j6gA1 ARG 96 HA -0.20 0.14 0.77 -0.75 4.34 4.29 2j6gA1 ARG 96 HB2 -1.76 -0.02 -0.01 -0.04 1.90 0.07 2j6gA1 ARG 96 HB3 -0.47 0.00 0.07 -0.04 1.80 1.36 2j6gA1 ARG 96 HG2 -0.27 0.14 -0.21 -0.04 1.67 1.29 2j6gA1 ARG 96 HG3 -0.36 -0.06 -0.03 -0.04 1.67 1.18 2j6gA1 ARG 96 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 2j6gA1 ARG 96 HD3 -0.12 0.02 -0.08 -0.04 3.22 3.00 2j6gA1 LYS 97 H -0.08 0.13 0.16 -0.55 8.42 8.08 2j6gA1 PRO 98 HA 0.22 0.09 0.16 -0.51 4.44 4.39 2j6gA1 PRO 98 HB2 0.07 0.02 0.07 -0.04 2.28 2.40 2j6gA1 PRO 98 HB3 0.07 0.02 0.02 -0.04 2.02 2.09 2j6gA1 PRO 98 HG2 0.09 0.03 -0.02 -0.04 2.03 2.09 2j6gA1 PRO 98 HG3 0.16 0.03 -0.12 -0.04 2.03 2.06 2j6gA1 PRO 98 HD2 0.10 0.08 0.16 -0.04 3.68 3.97 2j6gA1 PRO 98 HD3 0.13 0.27 0.28 -0.04 3.65 4.29 2j6gA1 ASN 103 H 0.02 0.21 0.03 -0.55 8.53 8.24 2j6gA1 ASN 103 HA 0.01 0.12 0.83 -0.75 4.76 4.97 2j6gA1 ASN 103 HB2 0.01 0.08 -0.12 -0.04 2.88 2.81 2j6gA1 ASN 103 HB3 0.02 -0.03 0.14 -0.04 2.79 2.87 2j6gA1 ASN 103 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 2j6gA1 ASN 103 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2j6gA1 LYS 104 H 0.00 0.16 0.05 -0.55 8.42 8.08 2j6gA1 LYS 104 HA 0.00 0.21 0.32 -0.75 4.32 4.10 2j6gA1 LYS 104 HB2 -0.00 -0.09 0.19 -0.04 1.87 1.92 2j6gA1 LYS 104 HB3 -0.00 0.15 0.13 -0.04 1.79 2.02 2j6gA1 LYS 104 HG2 -0.00 0.16 -0.06 -0.04 1.46 1.51 2j6gA1 LYS 104 HG3 -0.00 -0.05 -0.06 -0.04 1.46 1.31 2j6gA1 LYS 104 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 2j6gA1 LYS 104 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2j6gA1 LYS 104 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.96 2j6gA1 LYS 104 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2j6gA1 ASN 105 H -0.01 0.54 0.02 -0.55 8.53 8.54 2j6gA1 ASN 105 HA -0.03 0.14 0.85 -0.75 4.76 4.97 2j6gA1 ASN 105 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 2j6gA1 ASN 105 HB3 -0.01 -0.03 -0.09 -0.04 2.79 2.62 2j6gA1 ASN 105 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 2j6gA1 ASN 105 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2j6gA1 GLY 106 H -0.09 0.75 0.16 -0.55 8.43 8.70 2j6gA1 GLY 106 HA2 -0.59 -0.00 0.26 -0.51 4.01 3.16 2j6gA1 GLY 106 HA3 -0.47 0.09 0.55 -0.51 4.01 3.67 2j6gA1 LEU 107 H -0.00 0.04 -0.12 -0.55 8.37 7.74 2j6gA1 LEU 107 HA 0.09 0.28 1.12 -0.75 4.35 5.09 2j6gA1 LEU 107 HB2 0.06 -0.08 0.10 -0.04 1.64 1.68 2j6gA1 LEU 107 HB3 0.07 0.06 0.12 -0.04 1.64 1.85 2j6gA1 LEU 107 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 2j6gA1 LEU 107 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2j6gA1 LEU 107 HD23 0.03 0.03 -0.05 -0.04 0.89 0.86 2j6gA1 ALA 108 H 0.17 0.64 0.38 -0.55 8.40 9.05 2j6gA1 ALA 108 HA 0.13 0.22 0.87 -0.75 4.34 4.80 2j6gA1 ALA 108 HB3 0.12 -0.02 -0.11 -0.04 1.41 1.36 2j6gA1 TYR 109 H -0.15 0.48 0.31 -0.55 8.29 8.37 2j6gA1 TYR 109 HA -0.08 0.29 0.73 -0.75 4.56 4.75 2j6gA1 TYR 109 HB2 -0.12 0.05 0.03 -0.04 3.06 2.98 2j6gA1 TYR 109 HB3 -0.04 -0.03 -0.07 -0.04 2.98 2.80 2j6gA1 TYR 109 HD2 -0.03 0.00 -0.37 -0.04 7.15 6.72 2j6gA1 TYR 109 HE2 -0.01 0.13 -0.25 -0.04 6.85 6.69 2j6gA1 PHE 110 H -0.33 0.52 0.35 -0.55 8.34 8.33 2j6gA1 PHE 110 HA -0.11 0.21 0.58 -0.75 4.62 4.54 2j6gA1 PHE 110 HB2 -0.11 -0.00 0.02 -0.04 3.15 3.02 2j6gA1 PHE 110 HB3 -0.19 0.05 -0.05 -0.04 3.06 2.83 2j6gA1 PHE 110 HD2 -0.11 0.00 -0.31 -0.04 7.28 6.82 2j6gA1 PHE 110 HE2 -0.07 0.01 -0.17 -0.04 7.38 7.11 2j6gA1 PHE 110 HZ -0.06 0.01 -0.13 -0.04 7.32 7.10 2j6gA1 VAL 111 H 0.18 0.23 0.21 -0.55 8.24 8.31 2j6gA1 VAL 111 HA 0.06 0.40 1.13 -0.75 4.13 4.97 2j6gA1 VAL 111 HB 0.10 -0.02 0.11 -0.04 2.12 2.26 2j6gA1 VAL 111 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.81 2j6gA1 VAL 111 HG23 0.19 -0.01 -0.16 -0.04 0.95 0.93 2j6gA1 LEU 112 H 0.08 0.59 0.39 -0.55 8.37 8.88 2j6gA1 LEU 112 HA 0.11 0.17 0.94 -0.75 4.35 4.81 2j6gA1 LEU 112 HB2 0.16 -0.08 0.04 -0.04 1.64 1.71 2j6gA1 LEU 112 HB3 0.17 0.13 0.02 -0.04 1.64 1.92 2j6gA1 LEU 112 HG 0.39 -0.08 -0.29 -0.04 1.64 1.62 2j6gA1 LEU 112 HD13 0.29 0.01 -0.20 -0.04 0.93 0.98 2j6gA1 LEU 112 HD23 0.14 0.04 -0.09 -0.04 0.89 0.94 2j6gA1 PRO 113 HA 0.07 0.19 0.93 -0.51 4.44 5.12 2j6gA1 PRO 113 HB2 0.15 0.04 0.06 -0.04 2.28 2.49 2j6gA1 PRO 113 HB3 0.01 0.04 0.19 -0.04 2.02 2.21 2j6gA1 PRO 113 HG2 -0.07 -0.07 0.18 -0.04 2.03 2.03 2j6gA1 PRO 113 HG3 -0.18 -0.00 0.13 -0.04 2.03 1.94 2j6gA1 PRO 113 HD2 0.04 0.09 0.33 -0.04 3.68 4.11 2j6gA1 PRO 113 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 2j6gA1 MET 114 H 0.10 0.50 0.28 -0.55 8.47 8.81 2j6gA1 MET 114 HA 0.19 0.38 1.02 -0.75 4.52 5.34 2j6gA1 MET 114 HB2 0.24 -0.07 -0.15 -0.04 2.15 2.13 2j6gA1 MET 114 HB3 0.19 0.03 -0.28 -0.04 2.03 1.93 2j6gA1 MET 114 HG2 -0.11 -0.01 -0.53 -0.04 2.63 1.94 2j6gA1 MET 114 HG3 -0.07 -0.15 -0.26 -0.04 2.56 2.05 2j6gA1 MET 114 HE3 -1.29 0.03 -0.41 -0.04 2.10 0.39 2j6gA1 LYS 115 H -0.00 0.68 0.40 -0.55 8.42 8.94 2j6gA1 LYS 115 HA 0.05 0.20 1.05 -0.75 4.32 4.86 2j6gA1 LYS 115 HB2 -0.13 -0.06 -0.18 -0.04 1.87 1.46 2j6gA1 LYS 115 HB3 -0.31 -0.02 -0.23 -0.04 1.79 1.18 2j6gA1 LYS 115 HG2 -0.55 0.09 0.09 -0.04 1.46 1.05 2j6gA1 LYS 115 HG3 -0.22 0.00 -0.11 -0.04 1.46 1.09 2j6gA1 LYS 115 HD2 -0.32 -0.00 -0.06 -0.04 1.69 1.27 2j6gA1 LYS 115 HD3 -1.29 -0.01 -0.07 -0.04 1.68 0.27 2j6gA1 LYS 115 HE2 -0.56 -0.02 -0.03 -0.04 2.99 2.34 2j6gA1 LYS 115 HE3 -0.25 -0.02 -0.06 -0.04 2.99 2.61 2j6gA1 ASN 116 H 0.05 0.44 0.23 -0.55 8.53 8.71 2j6gA1 ASN 116 HA 0.12 0.42 0.84 -0.75 4.76 5.38 2j6gA1 ASN 116 HB2 0.09 -0.10 0.31 -0.04 2.88 3.13 2j6gA1 ASN 116 HB3 0.14 0.10 0.16 -0.04 2.79 3.15 2j6gA1 ASN 116 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 2j6gA1 ASN 116 HD22 0.08 0.09 0.05 -0.04 7.74 7.92 2j6gA1 ALA 117 H 0.05 0.15 0.21 -0.55 8.40 8.26 2j6gA1 ALA 117 HA -0.01 0.14 0.31 -0.75 4.34 4.02 2j6gA1 ALA 117 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2j6gA1 GLY 118 H 0.02 -0.01 -0.31 -0.55 8.43 7.58 2j6gA1 GLY 118 HA2 0.00 0.18 0.56 -0.51 4.01 4.25 2j6gA1 GLY 118 HA3 0.01 -0.01 0.28 -0.51 4.01 3.79 2j6gA1 GLY 119 H -0.01 0.52 -0.37 -0.55 8.43 8.02 2j6gA1 GLY 119 HA2 -0.07 0.07 0.22 -0.51 4.01 3.72 2j6gA1 GLY 119 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 2j6gA1 THR 120 H 0.03 -0.06 -0.26 -0.55 8.28 7.44 2j6gA1 THR 120 HA 0.06 0.12 0.58 -0.75 4.39 4.40 2j6gA1 THR 120 HB 0.06 -0.12 0.05 -0.04 4.32 4.27 2j6gA1 THR 120 HG23 0.06 0.06 -0.09 -0.04 1.22 1.20 2j6gA1 LYS 121 H 0.10 0.15 0.21 -0.55 8.42 8.33 2j6gA1 LYS 121 HA 0.15 0.18 0.76 -0.75 4.32 4.66 2j6gA1 LYS 121 HB2 0.20 0.02 0.16 -0.04 1.87 2.20 2j6gA1 LYS 121 HB3 0.09 -0.03 0.21 -0.04 1.79 2.03 2j6gA1 LYS 121 HG2 0.08 -0.05 -0.07 -0.04 1.46 1.38 2j6gA1 LYS 121 HG3 0.18 0.07 0.14 -0.04 1.46 1.81 2j6gA1 LYS 121 HD2 0.05 -0.02 0.04 -0.04 1.69 1.71 2j6gA1 LYS 121 HD3 0.04 0.01 0.05 -0.04 1.68 1.74 2j6gA1 LYS 121 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.95 2j6gA1 LYS 121 HE3 0.07 0.01 0.04 -0.04 2.99 3.08 2j6gA1 VAL 122 H 0.09 0.63 0.45 -0.55 8.24 8.86 2j6gA1 VAL 122 HA 0.09 0.20 0.88 -0.75 4.13 4.55 2j6gA1 VAL 122 HB 0.29 -0.03 0.11 -0.04 2.12 2.45 2j6gA1 VAL 122 HG13 0.13 0.05 -0.14 -0.04 0.97 0.97 2j6gA1 VAL 122 HG23 0.15 0.01 -0.23 -0.04 0.95 0.85 2j6gA1 GLY 123 H 0.02 0.29 0.26 -0.55 8.43 8.45 2j6gA1 GLY 123 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 2j6gA1 GLY 123 HA3 -0.18 0.27 0.74 -0.51 4.01 4.33 2j6gA1 SER 124 H -0.16 0.64 0.36 -0.55 8.46 8.76 2j6gA1 SER 124 HA -0.02 0.14 1.00 -0.75 4.49 4.86 2j6gA1 SER 124 HB2 -0.01 0.02 0.01 -0.04 3.95 3.92 2j6gA1 SER 124 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.76 2j6gA1 VAL 125 H 0.00 0.70 0.38 -0.55 8.24 8.78 2j6gA1 VAL 125 HA -0.14 0.25 1.13 -0.75 4.13 4.62 2j6gA1 VAL 125 HB 0.08 0.01 0.05 -0.04 2.12 2.22 2j6gA1 VAL 125 HG13 0.05 -0.01 -0.32 -0.04 0.97 0.65 2j6gA1 VAL 125 HG23 0.03 -0.03 -0.31 -0.04 0.95 0.61 2j6gA1 LYS 126 H -0.12 0.74 0.35 -0.55 8.42 8.85 2j6gA1 LYS 126 HA -0.08 0.27 1.03 -0.75 4.32 4.79 2j6gA1 LYS 126 HB2 -0.12 -0.02 0.04 -0.04 1.87 1.73 2j6gA1 LYS 126 HB3 -0.14 -0.02 0.21 -0.04 1.79 1.79 2j6gA1 LYS 126 HG2 -0.16 0.01 -0.35 -0.04 1.46 0.92 2j6gA1 LYS 126 HG3 -0.19 0.02 -0.08 -0.04 1.46 1.16 2j6gA1 LYS 126 HD2 -0.30 -0.00 -0.06 -0.04 1.69 1.28 2j6gA1 LYS 126 HD3 -0.21 -0.03 -0.06 -0.04 1.68 1.34 2j6gA1 LYS 126 HE2 -0.31 0.01 -0.12 -0.04 2.99 2.53 2j6gA1 LYS 126 HE3 -1.06 0.01 -0.11 -0.04 2.99 1.79 2j6gA1 VAL 127 H -0.36 0.73 0.35 -0.55 8.24 8.41 2j6gA1 VAL 127 HA -0.21 0.15 1.08 -0.75 4.13 4.39 2j6gA1 VAL 127 HB -1.75 -0.06 0.13 -0.04 2.12 0.39 2j6gA1 VAL 127 HG13 -0.22 0.02 -0.20 -0.04 0.97 0.53 2j6gA1 VAL 127 HG23 -0.19 0.00 -0.17 -0.04 0.95 0.55 2j6gA1 ASN 128 H -0.11 0.59 0.34 -0.55 8.53 8.81 2j6gA1 ASN 128 HA 0.01 0.17 1.00 -0.75 4.76 5.17 2j6gA1 ASN 128 HB2 -0.03 0.01 0.31 -0.04 2.88 3.12 2j6gA1 ASN 128 HB3 0.01 0.00 0.14 -0.04 2.79 2.91 2j6gA1 ASN 128 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 2j6gA1 ASN 128 HD22 -0.07 0.12 0.09 -0.04 7.74 7.84 2j6gA1 ALA 129 H 0.07 0.69 0.46 -0.55 8.40 9.07 2j6gA1 ALA 129 HA 0.07 0.13 1.04 -0.75 4.34 4.83 2j6gA1 ALA 129 HB3 0.12 -0.00 -0.16 -0.04 1.41 1.33 2j6gA1 SER 130 H 0.06 0.78 0.47 -0.55 8.46 9.23 2j6gA1 SER 130 HA 0.10 0.31 1.06 -0.75 4.49 5.21 2j6gA1 SER 130 HB2 0.32 -0.08 0.06 -0.04 3.95 4.21 2j6gA1 SER 130 HB3 0.14 0.08 0.08 -0.04 3.93 4.18 2j6gA1 TYR 131 H -0.16 0.71 0.44 -0.55 8.29 8.73 2j6gA1 TYR 131 HA -0.16 0.28 1.03 -0.75 4.56 4.96 2j6gA1 TYR 131 HB2 -0.18 0.08 0.22 -0.04 3.06 3.14 2j6gA1 TYR 131 HB3 -0.05 -0.07 -0.07 -0.04 2.98 2.74 2j6gA1 TYR 131 HD2 0.02 -0.03 -0.20 -0.04 7.15 6.90 2j6gA1 TYR 131 HE2 0.07 0.02 -0.28 -0.04 6.85 6.61 2j6gA1 ALA 132 H -0.17 0.67 0.41 -0.55 8.40 8.76 2j6gA1 ALA 132 HA -0.05 0.02 0.48 -0.75 4.34 4.03 2j6gA1 ALA 132 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 2j6gA1 GLY 133 H 0.13 0.22 0.28 -0.55 8.43 8.52 2j6gA1 GLY 133 HA2 0.01 0.31 0.92 -0.51 4.01 4.74 2j6gA1 GLY 133 HA3 0.26 0.04 0.41 -0.51 4.01 4.21 2j6gA1 VAL 134 H 0.19 0.73 0.35 -0.55 8.24 8.96 2j6gA1 VAL 134 HA 0.13 0.29 1.03 -0.75 4.13 4.82 2j6gA1 VAL 134 HB 0.07 -0.06 -0.38 -0.04 2.12 1.71 2j6gA1 VAL 134 HG13 0.08 0.00 -0.18 -0.04 0.97 0.82 2j6gA1 VAL 134 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.90 2j6gA1 LEU 135 H 0.10 0.58 0.36 -0.55 8.37 8.87 2j6gA1 LEU 135 HA 0.09 0.23 0.79 -0.75 4.35 4.70 2j6gA1 LEU 135 HB2 0.03 0.13 0.11 -0.04 1.64 1.87 2j6gA1 LEU 135 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.62 2j6gA1 LEU 135 HG 0.06 -0.03 -0.05 -0.04 1.64 1.57 2j6gA1 LEU 135 HD13 -0.02 0.00 -0.46 -0.04 0.93 0.41 2j6gA1 LEU 135 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.71 2j6gA1 GLY 136 H 0.02 0.71 0.41 -0.55 8.43 9.02 2j6gA1 GLY 136 HA2 -0.01 0.35 0.98 -0.51 4.01 4.82 2j6gA1 GLY 136 HA3 -0.01 -0.04 0.38 -0.51 4.01 3.83 2j6gA1 ARG 137 H -0.06 0.52 0.38 -0.55 8.46 8.75 2j6gA1 ARG 137 HA -0.12 0.38 0.90 -0.75 4.34 4.74 2j6gA1 ARG 137 HB2 -0.29 0.01 0.05 -0.04 1.90 1.63 2j6gA1 ARG 137 HB3 -0.15 0.01 -0.03 -0.04 1.80 1.59 2j6gA1 ARG 137 HG2 -0.08 0.02 -0.02 -0.04 1.67 1.54 2j6gA1 ARG 137 HG3 -0.12 -0.08 -0.02 -0.04 1.67 1.42 2j6gA1 ARG 137 HD2 -0.25 -0.01 -0.11 -0.04 3.22 2.81 2j6gA1 ARG 137 HD3 -0.05 0.00 -0.11 -0.04 3.22 3.02 2j6gA1 GLY 138 H -0.15 0.55 0.33 -0.55 8.43 8.62 2j6gA1 GLY 138 HA2 -0.08 0.03 0.66 -0.51 4.01 4.11 2j6gA1 GLY 138 HA3 -0.07 0.12 0.35 -0.51 4.01 3.90 2j6gA1 GLY 139 H -0.07 0.14 0.08 -0.55 8.43 8.03 2j6gA1 GLY 139 HA2 -0.08 0.23 0.51 -0.51 4.01 4.16 2j6gA1 GLY 139 HA3 -0.06 -0.09 0.28 -0.51 4.01 3.62 2j6gA1 VAL 140 H -0.03 0.12 0.09 -0.55 8.24 7.87 2j6gA1 VAL 140 HA -0.02 0.21 0.36 -0.75 4.13 3.93 2j6gA1 VAL 140 HB -0.01 0.03 0.11 -0.04 2.12 2.21 2j6gA1 VAL 140 HG13 -0.02 0.01 0.00 -0.04 0.97 0.92 2j6gA1 VAL 140 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 2j6gA1 THR 141 H -0.02 -0.13 -0.17 -0.55 8.28 7.41 2j6gA1 THR 141 HA -0.01 0.29 0.98 -0.75 4.39 4.90 2j6gA1 THR 141 HB -0.01 -0.10 0.09 -0.04 4.32 4.25 2j6gA1 THR 141 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 2j6gA1 SER 142 H -0.02 -0.06 0.03 -0.55 8.46 7.86 2j6gA1 SER 142 HA -0.01 0.02 0.35 -0.75 4.49 4.09 2j6gA1 SER 142 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 2j6gA1 SER 142 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 2j6gA1 ALA 143 H -0.01 0.08 0.20 -0.55 8.40 8.13 2j6gA1 ALA 143 HA -0.01 0.46 0.56 -0.75 4.34 4.60 2j6gA1 ALA 143 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.49 2j6gA1 ASP 144 H -0.02 -0.01 -0.22 -0.55 8.40 7.60 2j6gA1 ASP 144 HA -0.02 0.22 0.87 -0.75 4.63 4.95 2j6gA1 ASP 144 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.67 2j6gA1 ASP 144 HB3 -0.02 0.10 -0.01 -0.04 2.70 2.74 2j6gA1 GLY 145 H -0.02 0.67 0.37 -0.55 8.43 8.90 2j6gA1 GLY 145 HA2 -0.05 0.08 0.92 -0.51 4.01 4.45 2j6gA1 GLY 145 HA3 -0.04 0.11 0.53 -0.51 4.01 4.09 2j6gA1 GLU 146 H -0.05 0.58 0.41 -0.55 8.60 9.00 2j6gA1 GLU 146 HA -0.03 0.15 1.04 -0.75 4.29 4.70 2j6gA1 GLU 146 HB2 -0.07 -0.03 0.05 -0.04 2.09 2.00 2j6gA1 GLU 146 HB3 -0.06 0.03 -0.06 -0.04 1.99 1.86 2j6gA1 GLU 146 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.23 2j6gA1 GLU 146 HG3 -0.05 -0.03 -0.47 -0.04 2.34 1.75 2j6gA1 LEU 147 H -0.01 0.75 0.31 -0.55 8.37 8.88 2j6gA1 LEU 147 HA 0.01 0.33 1.07 -0.75 4.35 5.00 2j6gA1 LEU 147 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 2j6gA1 LEU 147 HB3 0.02 -0.10 0.12 -0.04 1.64 1.63 2j6gA1 LEU 147 HG 0.04 -0.01 -0.23 -0.04 1.64 1.39 2j6gA1 LEU 147 HD13 0.02 0.06 -0.11 -0.04 0.93 0.86 2j6gA1 LEU 147 HD23 0.02 -0.03 -0.25 -0.04 0.89 0.58 2j6gA1 LEU 148 H 0.04 0.79 0.36 -0.55 8.37 9.01 2j6gA1 LEU 148 HA 0.11 0.13 0.96 -0.75 4.35 4.80 2j6gA1 LEU 148 HB2 0.08 -0.04 -0.07 -0.04 1.64 1.57 2j6gA1 LEU 148 HB3 0.18 0.11 -0.10 -0.04 1.64 1.78 2j6gA1 LEU 148 HG -0.04 0.01 -0.26 -0.04 1.64 1.30 2j6gA1 LEU 148 HD13 -0.16 0.00 -0.17 -0.04 0.93 0.56 2j6gA1 LEU 148 HD23 -0.20 0.01 -0.28 -0.04 0.89 0.38 2j6gA1 SER 149 H 0.18 0.20 0.06 -0.55 8.46 8.36 2j6gA1 SER 149 HA 0.12 0.21 0.98 -0.75 4.49 5.05 2j6gA1 SER 149 HB2 0.08 -0.09 -0.20 -0.04 3.95 3.70 2j6gA1 SER 149 HB3 0.11 0.18 0.05 -0.04 3.93 4.23 2j6gA1 LEU 150 H 0.16 0.50 0.32 -0.55 8.37 8.81 2j6gA1 LEU 150 HA 0.10 0.21 1.01 -0.75 4.35 4.91 2j6gA1 LEU 150 HB2 0.26 -0.11 -0.07 -0.04 1.64 1.69 2j6gA1 LEU 150 HB3 0.13 0.15 0.00 -0.04 1.64 1.88 2j6gA1 LEU 150 HG 0.17 -0.01 -0.43 -0.04 1.64 1.33 2j6gA1 LEU 150 HD13 0.27 -0.01 -0.28 -0.04 0.93 0.86 2j6gA1 LEU 150 HD23 0.08 -0.01 -0.33 -0.04 0.89 0.59 2j6gA1 PHE 151 H -0.25 0.48 0.19 -0.55 8.34 8.21 2j6gA1 PHE 151 HA 0.18 0.19 0.41 -0.75 4.62 4.65 2j6gA1 PHE 151 HB2 0.10 0.03 -0.04 -0.04 3.15 3.20 2j6gA1 PHE 151 HB3 0.09 -0.01 -0.06 -0.04 3.06 3.04 2j6gA1 PHE 151 HD2 0.04 -0.02 -0.35 -0.04 7.28 6.90 2j6gA1 PHE 151 HE2 -0.02 0.09 -0.19 -0.04 7.38 7.22 2j6gA1 PHE 151 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 2j6gA1 ALA 152 H 0.35 0.65 0.04 -0.55 8.40 8.90 2j6gA1 ALA 152 HA 0.07 0.01 0.78 -0.75 4.34 4.45 2j6gA1 ALA 152 HB3 0.19 0.08 -0.24 -0.04 1.41 1.40 2j6gA1 ASP 153 H 0.24 0.11 0.08 -0.55 8.40 8.28 2j6gA1 ASP 153 HA 0.26 0.24 0.88 -0.75 4.63 5.25 2j6gA1 ASP 153 HB2 0.12 0.05 0.15 -0.04 2.71 2.99 2j6gA1 ASP 153 HB3 0.24 -0.02 0.00 -0.04 2.70 2.88 2j6gA1 GLY 154 H -0.02 0.16 0.01 -0.55 8.43 8.03 2j6gA1 GLY 154 HA2 -0.57 0.23 0.70 -0.51 4.01 3.86 2j6gA1 GLY 154 HA3 -0.23 0.01 0.24 -0.51 4.01 3.52 2j6gA1 LEU 155 H -0.56 0.19 0.12 -0.55 8.37 7.57 2j6gA1 LEU 155 HA -0.79 0.13 0.30 -0.75 4.35 3.24 2j6gA1 LEU 155 HB2 -0.34 -0.04 0.05 -0.04 1.64 1.26 2j6gA1 LEU 155 HB3 -0.96 0.06 -0.00 -0.04 1.64 0.70 2j6gA1 LEU 155 HG -0.38 -0.05 0.09 -0.04 1.64 1.26 2j6gA1 LEU 155 HD13 -0.14 0.01 0.00 -0.04 0.93 0.77 2j6gA1 LEU 155 HD23 -0.31 0.02 -0.01 -0.04 0.89 0.54 2j6gA1 SER 156 H -0.15 -0.01 -0.34 -0.55 8.46 7.41 2j6gA1 SER 156 HA 0.13 0.23 0.58 -0.75 4.49 4.67 2j6gA1 SER 156 HB2 0.05 0.02 0.15 -0.04 3.95 4.14 2j6gA1 SER 156 HB3 0.08 -0.02 0.02 -0.04 3.93 3.97 2j6gA1 SER 157 H -0.08 0.49 -0.39 -0.55 8.46 7.94 2j6gA1 SER 157 HA -0.04 0.20 0.71 -0.75 4.49 4.60 2j6gA1 SER 157 HB2 0.02 0.03 0.14 -0.04 3.95 4.11 2j6gA1 SER 157 HB3 -0.02 0.14 0.13 -0.04 3.93 4.13 2j6gA1 ILE 158 H -0.09 0.57 0.33 -0.55 8.25 8.51 2j6gA1 ILE 158 HA -0.13 0.10 0.48 -0.75 4.18 3.87 2j6gA1 ILE 158 HB -0.85 0.01 0.04 -0.04 1.89 1.05 2j6gA1 ILE 158 HG12 -0.17 -0.01 0.13 -0.04 1.49 1.40 2j6gA1 ILE 158 HG13 -0.38 -0.01 -0.09 -0.04 1.21 0.70 2j6gA1 ILE 158 HG23 -0.15 0.04 0.00 -0.04 0.93 0.78 2j6gA1 ILE 158 HD13 -0.27 -0.01 -0.11 -0.04 0.88 0.44 2j6gA1 PHE 159 H -0.09 0.46 0.24 -0.55 8.34 8.40 2j6gA1 PHE 159 HA -0.09 0.04 0.13 -0.75 4.62 3.94 2j6gA1 PHE 159 HB2 0.10 0.12 0.02 -0.04 3.15 3.35 2j6gA1 PHE 159 HB3 -0.16 -0.05 0.00 -0.04 3.06 2.81 2j6gA1 PHE 159 HD2 0.05 0.04 -0.17 -0.04 7.28 7.15 2j6gA1 PHE 159 HE2 0.13 0.01 -0.17 -0.04 7.38 7.30 2j6gA1 PHE 159 HZ 0.15 -0.06 -0.40 -0.04 7.32 6.96 2j6gA1 TYR 160 H 0.18 0.47 -0.07 -0.55 8.29 8.32 2j6gA1 TYR 160 HA -0.02 -0.04 0.33 -0.75 4.56 4.07 2j6gA1 TYR 160 HB2 -0.11 0.19 0.04 -0.04 3.06 3.14 2j6gA1 TYR 160 HB3 -0.35 0.02 0.08 -0.04 2.98 2.70 2j6gA1 TYR 160 HD2 -0.44 0.02 -0.28 -0.04 7.15 6.41 2j6gA1 TYR 160 HE2 -0.16 0.05 -0.21 -0.04 6.85 6.49 2j6gA1 GLY 161 H -0.46 0.12 0.16 -0.55 8.43 7.70 2j6gA1 GLY 161 HA2 -0.50 -0.03 0.41 -0.51 4.01 3.37 2j6gA1 GLY 161 HA3 -0.42 0.46 0.89 -0.51 4.01 4.44 2j6gA1 GLY 162 H -0.10 0.61 0.04 -0.55 8.43 8.43 2j6gA1 GLY 162 HA2 0.16 0.17 0.81 -0.51 4.01 4.64 2j6gA1 GLY 162 HA3 -0.08 0.00 0.20 -0.51 4.01 3.63 2j6gA1 LEU 163 H 0.03 0.02 -0.08 -0.55 8.37 7.79 2j6gA1 LEU 163 HA -0.03 0.25 0.78 -0.75 4.35 4.60 2j6gA1 LEU 163 HB2 0.24 -0.04 -0.03 -0.04 1.64 1.77 2j6gA1 LEU 163 HB3 0.31 -0.05 0.00 -0.04 1.64 1.86 2j6gA1 LEU 163 HG 0.43 0.01 -0.45 -0.04 1.64 1.60 2j6gA1 LEU 163 HD13 0.42 0.02 -0.31 -0.04 0.93 1.02 2j6gA1 LEU 163 HD23 0.41 0.07 -0.14 -0.04 0.89 1.19 2j6gA1 PRO 164 HA 0.03 0.03 0.36 -0.51 4.44 4.34 2j6gA1 PRO 164 HB2 -0.02 0.03 -0.08 -0.04 2.28 2.17 2j6gA1 PRO 164 HB3 -0.06 0.11 0.06 -0.04 2.02 2.09 2j6gA1 PRO 164 HG2 -0.14 -0.04 -0.08 -0.04 2.03 1.73 2j6gA1 PRO 164 HG3 -0.19 0.13 -0.14 -0.04 2.03 1.79 2j6gA1 PRO 164 HD2 -0.57 0.17 -0.07 -0.04 3.68 3.17 2j6gA1 PRO 164 HD3 -0.18 0.12 -0.26 -0.04 3.65 3.29 2j6gA1 ARG 165 H 0.07 0.11 0.16 -0.55 8.46 8.25 2j6gA1 ARG 165 HA 0.06 0.01 0.46 -0.75 4.34 4.11 2j6gA1 ARG 165 HB2 -0.04 -0.05 0.03 -0.04 1.90 1.80 2j6gA1 ARG 165 HB3 -0.10 0.03 0.08 -0.04 1.80 1.76 2j6gA1 ARG 165 HG2 -0.32 0.07 -0.21 -0.04 1.67 1.18 2j6gA1 ARG 165 HG3 -0.84 -0.03 -0.05 -0.04 1.67 0.70 2j6gA1 ARG 165 HD2 -0.76 -0.06 -0.06 -0.04 3.22 2.30 2j6gA1 ARG 165 HD3 -0.34 0.03 -0.07 -0.04 3.22 2.80 2j6gA1 GLY 166 H -0.00 0.08 -0.00 -0.55 8.43 7.96 2j6gA1 GLY 166 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 2j6gA1 GLY 166 HA3 -0.00 0.20 0.72 -0.51 4.01 4.42 2j6gA1 SER 167 H 0.10 0.27 -0.02 -0.55 8.46 8.27 2j6gA1 SER 167 HA 0.04 0.18 0.37 -0.75 4.49 4.32 2j6gA1 SER 167 HB2 0.16 0.09 0.06 -0.04 3.95 4.21 2j6gA1 SER 167 HB3 0.07 0.03 0.29 -0.04 3.93 4.27 2j6gA1 GLU 168 H 0.11 -0.04 -0.21 -0.55 8.60 7.91 2j6gA1 GLU 168 HA -0.11 0.03 0.37 -0.75 4.29 3.84 2j6gA1 GLU 168 HB2 0.14 0.06 0.10 -0.04 2.09 2.35 2j6gA1 GLU 168 HB3 0.29 0.00 0.05 -0.04 1.99 2.29 2j6gA1 GLU 168 HG2 0.10 0.11 -0.32 -0.04 2.34 2.18 2j6gA1 GLU 168 HG3 0.23 0.04 -0.32 -0.04 2.34 2.25 2j6gA1 LEU 169 H -0.12 0.12 0.13 -0.55 8.37 7.96 2j6gA1 LEU 169 HA -0.02 0.32 0.46 -0.75 4.35 4.35 2j6gA1 LEU 169 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.65 2j6gA1 LEU 169 HB3 -0.01 -0.15 0.05 -0.04 1.64 1.49 2j6gA1 LEU 169 HG -0.13 0.05 -0.09 -0.04 1.64 1.42 2j6gA1 LEU 169 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2j6gA1 LEU 169 HD23 -0.04 0.07 0.02 -0.04 0.89 0.90 2j6gA1 SER 170 H 0.01 0.14 0.16 -0.55 8.46 8.23 2j6gA1 SER 170 HA 0.04 0.38 0.72 -0.75 4.49 4.87 2j6gA1 SER 170 HB2 0.01 0.14 -0.03 -0.04 3.95 4.02 2j6gA1 SER 170 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 2j6gA1 ALA 171 H 0.04 0.18 -0.01 -0.55 8.40 8.07 2j6gA1 ALA 171 HA 0.07 0.37 0.66 -0.75 4.34 4.68 2j6gA1 ALA 171 HB3 0.03 -0.02 0.07 -0.04 1.41 1.46 2j6gA1 GLY 172 H 0.07 0.61 0.24 -0.55 8.43 8.81 2j6gA1 GLY 172 HA2 0.07 0.06 0.17 -0.51 4.01 3.80 2j6gA1 GLY 172 HA3 0.06 0.26 0.08 -0.51 4.01 3.89 2j6gA1 SER 173 H 0.03 0.13 -0.16 -0.55 8.46 7.91 2j6gA1 SER 173 HA 0.02 0.07 0.34 -0.75 4.49 4.17 2j6gA1 SER 173 HB2 0.01 0.06 0.00 -0.04 3.95 3.99 2j6gA1 SER 173 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 2j6gA1 ALA 174 H 0.02 0.10 -0.29 -0.55 8.40 7.69 2j6gA1 ALA 174 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2j6gA1 ALA 174 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 2j6gA1 ALA 175 H 0.03 0.38 -0.16 -0.55 8.40 8.10 2j6gA1 ALA 175 HA 0.01 0.08 0.41 -0.75 4.34 4.09 2j6gA1 ALA 175 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 2j6gA1 ALA 176 H 0.03 0.58 -0.16 -0.55 8.40 8.31 2j6gA1 ALA 176 HA 0.04 0.09 0.38 -0.75 4.34 4.10 2j6gA1 ALA 176 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.35 2j6gA1 ALA 177 H 0.01 0.51 -0.22 -0.55 8.40 8.16 2j6gA1 ALA 177 HA 0.00 -0.02 0.51 -0.75 4.34 4.08 2j6gA1 ALA 177 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2j6gA1 ARG 178 H 0.01 0.43 -0.30 -0.55 8.46 8.05 2j6gA1 ARG 178 HA -0.02 0.04 0.44 -0.75 4.34 4.04 2j6gA1 ARG 178 HB2 0.01 0.02 0.04 -0.04 1.90 1.93 2j6gA1 ARG 178 HB3 0.02 0.08 0.06 -0.04 1.80 1.93 2j6gA1 ARG 178 HG2 0.18 -0.01 -0.37 -0.04 1.67 1.43 2j6gA1 ARG 178 HG3 0.16 -0.07 -0.06 -0.04 1.67 1.66 2j6gA1 ARG 178 HD2 -0.02 0.19 -0.25 -0.04 3.22 3.09 2j6gA1 ARG 178 HD3 0.17 -0.07 -0.30 -0.04 3.22 2.98 2j6gA1 THR 179 H 0.04 0.49 -0.10 -0.55 8.28 8.15 2j6gA1 THR 179 HA 0.11 0.03 0.33 -0.75 4.39 4.11 2j6gA1 THR 179 HB 0.07 -0.10 -0.17 -0.04 4.32 4.08 2j6gA1 THR 179 HG23 0.00 0.03 -0.24 -0.04 1.22 0.97 2j6gA1 LYS 180 H 0.04 0.51 -0.29 -0.55 8.42 8.12 2j6gA1 LYS 180 HA 0.06 0.25 0.15 -0.75 4.32 4.03 2j6gA1 LYS 180 HB2 0.03 -0.08 0.07 -0.04 1.87 1.84 2j6gA1 LYS 180 HB3 0.01 0.08 0.09 -0.04 1.79 1.92 2j6gA1 LYS 180 HG2 0.02 0.07 -0.20 -0.04 1.46 1.30 2j6gA1 LYS 180 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 2j6gA1 LYS 180 HD2 0.01 -0.19 0.02 -0.04 1.69 1.48 2j6gA1 LYS 180 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2j6gA1 LYS 180 HE2 0.01 0.07 -0.05 -0.04 2.99 2.97 2j6gA1 LYS 180 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2j6gA1 LEU 181 H -0.03 0.44 -0.31 -0.55 8.37 7.92 2j6gA1 LEU 181 HA -0.10 -0.03 0.28 -0.75 4.35 3.74 2j6gA1 LEU 181 HB2 -0.16 0.07 0.13 -0.04 1.64 1.64 2j6gA1 LEU 181 HB3 -0.35 0.13 0.11 -0.04 1.64 1.49 2j6gA1 LEU 181 HG -0.47 0.01 -0.15 -0.04 1.64 0.99 2j6gA1 LEU 181 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 2j6gA1 LEU 181 HD23 -0.61 -0.02 -0.07 -0.04 0.89 0.14 2j6gA1 PHE 182 H 0.09 0.35 -0.37 -0.55 8.34 7.85 2j6gA1 PHE 182 HA 0.02 0.09 0.39 -0.75 4.62 4.37 2j6gA1 PHE 182 HB2 0.01 0.05 -0.02 -0.04 3.15 3.16 2j6gA1 PHE 182 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.98 2j6gA1 PHE 182 HD2 0.00 0.11 -0.25 -0.04 7.28 7.11 2j6gA1 PHE 182 HE2 0.01 -0.02 -0.33 -0.04 7.38 7.00 2j6gA1 PHE 182 HZ 0.02 -0.07 -0.39 -0.04 7.32 6.84 2j6gA1 GLY 183 H 0.14 0.33 -0.36 -0.55 8.43 7.99 2j6gA1 GLY 183 HA2 0.14 0.02 0.23 -0.51 4.01 3.88 2j6gA1 GLY 183 HA3 0.16 0.12 0.73 -0.51 4.01 4.50 2j6gA1 SER 184 H 0.21 0.37 -0.01 -0.55 8.46 8.49 2j6gA1 SER 184 HA 0.39 0.18 0.74 -0.75 4.49 5.04 2j6gA1 SER 184 HB2 0.31 0.02 0.06 -0.04 3.95 4.30 2j6gA1 SER 184 HB3 0.15 -0.04 -0.00 -0.04 3.93 3.99 2j6gA1 LEU 185 H 0.06 0.10 0.02 -0.55 8.37 8.00 2j6gA1 LEU 185 HA 0.01 0.06 0.12 -0.75 4.35 3.79 2j6gA1 LEU 185 HB2 0.03 -0.05 -0.09 -0.04 1.64 1.49 2j6gA1 LEU 185 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.48 2j6gA1 LEU 185 HG -0.05 0.01 0.06 -0.04 1.64 1.62 2j6gA1 LEU 185 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 2j6gA1 LEU 185 HD23 -0.11 0.03 -0.10 -0.04 0.89 0.67 2j6gA1 SER 186 H 0.02 0.08 0.12 -0.55 8.46 8.13 2j6gA1 SER 186 HA 0.03 0.32 0.79 -0.75 4.49 4.87 2j6gA1 SER 186 HB2 0.01 -0.03 0.12 -0.04 3.95 4.02 2j6gA1 SER 186 HB3 0.02 0.21 0.09 -0.04 3.93 4.22 2j6gA1 ARG 187 H 0.02 0.24 0.04 -0.55 8.46 8.20 2j6gA1 ARG 187 HA 0.02 0.09 0.39 -0.75 4.34 4.08 2j6gA1 ARG 187 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 2j6gA1 ARG 187 HB3 0.01 0.01 0.07 -0.04 1.80 1.84 2j6gA1 ARG 187 HG2 0.01 0.02 -0.24 -0.04 1.67 1.41 2j6gA1 ARG 187 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.58 2j6gA1 ARG 187 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2j6gA1 ARG 187 HD3 0.01 0.04 -0.05 -0.04 3.22 3.17 2j6gA1 ASP 188 H 0.01 0.11 -0.19 -0.55 8.40 7.79 2j6gA1 ASP 188 HA 0.00 0.11 0.38 -0.75 4.63 4.37 2j6gA1 ASP 188 HB2 0.00 -0.03 0.03 -0.04 2.71 2.68 2j6gA1 ASP 188 HB3 0.00 0.09 -0.05 -0.04 2.70 2.70 2j6gA1 ASP 189 H 0.00 0.02 -0.29 -0.55 8.40 7.59 2j6gA1 ASP 189 HA -0.01 0.11 0.37 -0.75 4.63 4.35 2j6gA1 ASP 189 HB2 -0.00 0.07 0.07 -0.04 2.71 2.80 2j6gA1 ASP 189 HB3 -0.02 0.09 -0.05 -0.04 2.70 2.68 2j6gA1 ILE 190 H 0.01 0.47 -0.33 -0.55 8.25 7.85 2j6gA1 ILE 190 HA 0.00 0.02 0.32 -0.75 4.18 3.77 2j6gA1 ILE 190 HB 0.01 0.08 0.05 -0.04 1.89 1.99 2j6gA1 ILE 190 HG12 0.03 -0.04 -0.27 -0.04 1.49 1.17 2j6gA1 ILE 190 HG13 0.02 0.06 -0.20 -0.04 1.21 1.04 2j6gA1 ILE 190 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2j6gA1 ILE 190 HD13 0.04 -0.02 -0.35 -0.04 0.88 0.50 2j6gA1 LEU 191 H -0.00 0.56 -0.13 -0.55 8.37 8.26 2j6gA1 LEU 191 HA -0.01 -0.01 0.30 -0.75 4.35 3.88 2j6gA1 LEU 191 HB2 -0.00 -0.08 -0.02 -0.04 1.64 1.49 2j6gA1 LEU 191 HB3 -0.00 0.09 0.09 -0.04 1.64 1.77 2j6gA1 LEU 191 HG -0.01 0.07 -0.33 -0.04 1.64 1.33 2j6gA1 LEU 191 HD13 -0.01 -0.02 -0.32 -0.04 0.93 0.54 2j6gA1 LEU 191 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.71 2j6gA1 GLY 192 H -0.01 0.51 -0.31 -0.55 8.43 8.08 2j6gA1 GLY 192 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2j6gA1 GLY 192 HA3 -0.01 0.05 0.25 -0.51 4.01 3.80 2j6gA1 GLN 193 H -0.01 0.44 -0.22 -0.55 8.47 8.13 2j6gA1 GLN 193 HA -0.01 0.06 0.33 -0.75 4.36 3.99 2j6gA1 GLN 193 HB2 0.00 0.05 0.07 -0.04 2.15 2.23 2j6gA1 GLN 193 HB3 0.01 -0.18 -0.06 -0.04 2.02 1.74 2j6gA1 GLN 193 HG2 -0.02 0.02 -0.06 -0.04 2.40 2.30 2j6gA1 GLN 193 HG3 -0.02 0.18 -0.03 -0.04 2.39 2.49 2j6gA1 GLN 193 HE21 -0.06 0.48 -0.22 -0.04 6.97 7.14 2j6gA1 GLN 193 HE22 -0.06 -0.01 -0.15 -0.04 7.69 7.43 2j6gA1 ILE 194 H -0.01 0.50 -0.18 -0.55 8.25 8.01 2j6gA1 ILE 194 HA -0.02 -0.03 0.40 -0.75 4.18 3.78 2j6gA1 ILE 194 HB -0.02 0.13 0.05 -0.04 1.89 2.01 2j6gA1 ILE 194 HG12 -0.05 -0.01 -0.16 -0.04 1.49 1.23 2j6gA1 ILE 194 HG13 -0.02 0.02 -0.05 -0.04 1.21 1.12 2j6gA1 ILE 194 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.69 2j6gA1 ILE 194 HD13 -0.03 -0.04 -0.36 -0.04 0.88 0.41 2j6gA1 GLN 195 H -0.01 0.64 -0.16 -0.55 8.47 8.39 2j6gA1 GLN 195 HA -0.02 0.22 0.13 -0.75 4.36 3.94 2j6gA1 GLN 195 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 2j6gA1 GLN 195 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.85 2j6gA1 GLN 195 HG2 -0.01 0.43 0.09 -0.04 2.40 2.87 2j6gA1 GLN 195 HG3 -0.01 0.09 -0.02 -0.04 2.39 2.41 2j6gA1 GLN 195 HE21 -0.01 -0.12 0.00 -0.04 6.97 6.81 2j6gA1 GLN 195 HE22 -0.01 0.40 0.23 -0.04 7.69 8.27 2j6gA1 ARG 196 H -0.01 0.38 -0.41 -0.55 8.46 7.87 2j6gA1 ARG 196 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2j6gA1 ARG 196 HB2 -0.01 0.13 0.12 -0.04 1.90 2.10 2j6gA1 ARG 196 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 2j6gA1 VAL 197 H -0.01 0.36 -0.41 -0.55 8.24 7.64 2j6gA1 VAL 197 HA -0.00 0.11 0.83 -0.75 4.13 4.31 2j6gA1 VAL 197 HB -0.01 0.06 0.12 -0.04 2.12 2.24 2j6gA1 VAL 197 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 2j6gA1 VAL 197 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 2j6gA1 ASN 198 H -0.02 0.68 0.08 -0.55 8.53 8.73 2j6gA1 ASN 198 HA -0.02 0.09 0.86 -0.75 4.76 4.94 2j6gA1 ASN 198 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 2j6gA1 ASN 198 HB3 -0.03 0.06 -0.03 -0.04 2.79 2.75 2j6gA1 ASN 198 HD21 -0.05 0.31 0.01 -0.04 7.03 7.26 2j6gA1 ASN 198 HD22 -0.06 0.10 -0.17 -0.04 7.74 7.57 2j6gA1 ALA 199 H -0.01 0.19 -0.00 -0.55 8.40 8.02 2j6gA1 ALA 199 HA -0.01 0.23 0.30 -0.75 4.34 4.11 2j6gA1 ALA 199 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 2j6gA1 ASN 200 H -0.01 0.03 -0.41 -0.55 8.53 7.60 2j6gA1 ASN 200 HA -0.01 0.03 0.40 -0.75 4.76 4.42 2j6gA1 ASN 200 HB2 -0.01 0.02 -0.18 -0.04 2.88 2.67 2j6gA1 ASN 200 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 2j6gA1 ASN 200 HD21 -0.03 0.23 -0.42 -0.04 7.03 6.77 2j6gA1 ASN 200 HD22 -0.02 0.18 -0.85 -0.04 7.74 7.01 2j6gA1 VAL 201 H -0.02 0.46 -0.40 -0.55 8.24 7.73 2j6gA1 VAL 201 HA -0.02 0.09 0.40 -0.75 4.13 3.84 2j6gA1 VAL 201 HB -0.02 0.09 0.01 -0.04 2.12 2.15 2j6gA1 VAL 201 HG13 -0.03 -0.06 -0.21 -0.04 0.97 0.63 2j6gA1 VAL 201 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.72 2j6gA1 THR 202 H -0.01 0.58 0.41 -0.55 8.28 8.71 2j6gA1 THR 202 HA -0.01 0.23 0.93 -0.75 4.39 4.78 2j6gA1 THR 202 HB -0.01 -0.09 0.10 -0.04 4.32 4.29 2j6gA1 THR 202 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.09 2j6gA1 SER 203 H -0.01 0.37 0.29 -0.55 8.46 8.56 2j6gA1 SER 203 HA -0.01 0.10 0.34 -0.75 4.49 4.17 2j6gA1 SER 203 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 2j6gA1 SER 203 HB3 -0.01 0.13 -0.12 -0.04 3.93 3.89 2j6gA1 LEU 204 H -0.01 0.21 0.09 -0.55 8.37 8.12 2j6gA1 LEU 204 HA -0.01 0.17 0.72 -0.75 4.35 4.47 2j6gA1 LEU 204 HB2 -0.00 -0.04 -0.09 -0.04 1.64 1.47 2j6gA1 LEU 204 HB3 -0.01 -0.01 -0.32 -0.04 1.64 1.26 2j6gA1 LEU 204 HG -0.01 -0.03 -0.27 -0.04 1.64 1.30 2j6gA1 LEU 204 HD13 -0.00 0.00 -0.16 -0.04 0.93 0.73 2j6gA1 LEU 204 HD23 -0.02 0.05 -0.23 -0.04 0.89 0.64 2j6gA1 VAL 205 H -0.01 0.76 0.23 -0.55 8.24 8.67 2j6gA1 VAL 205 HA 0.00 0.08 0.68 -0.75 4.13 4.14 2j6gA1 VAL 205 HB -0.01 -0.01 0.16 -0.04 2.12 2.21 2j6gA1 VAL 205 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2j6gA1 VAL 205 HG23 -0.01 0.03 0.02 -0.04 0.95 0.94 2j6gA1 ASP 206 H 0.01 0.19 0.18 -0.55 8.40 8.23 2j6gA1 ASP 206 HA 0.02 0.03 0.66 -0.75 4.63 4.59 2j6gA1 ASP 206 HB2 0.02 0.05 0.15 -0.04 2.71 2.88 2j6gA1 ASP 206 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 2j6gA1 VAL 207 H 0.04 0.53 0.42 -0.55 8.24 8.68 2j6gA1 VAL 207 HA 0.05 0.12 0.84 -0.75 4.13 4.39 2j6gA1 VAL 207 HB 0.05 0.01 0.10 -0.04 2.12 2.24 2j6gA1 VAL 207 HG13 0.05 0.05 -0.10 -0.04 0.97 0.93 2j6gA1 VAL 207 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 2j6gA1 ALA 208 H 0.08 0.14 0.24 -0.55 8.40 8.31 2j6gA1 ALA 208 HA 0.08 0.18 0.87 -0.75 4.34 4.72 2j6gA1 ALA 208 HB3 0.06 -0.00 0.17 -0.04 1.41 1.59 2j6gA1 GLY 209 H 0.06 0.60 0.32 -0.55 8.43 8.87 2j6gA1 GLY 209 HA2 -0.03 0.01 0.36 -0.51 4.01 3.83 2j6gA1 GLY 209 HA3 -0.03 0.16 0.84 -0.51 4.01 4.47 2j6gA1 SER 210 H -0.38 0.24 0.19 -0.55 8.46 7.96 2j6gA1 SER 210 HA 0.01 0.31 0.50 -0.75 4.49 4.56 2j6gA1 SER 210 HB2 0.25 -0.06 -0.19 -0.04 3.95 3.91 2j6gA1 SER 210 HB3 0.08 0.22 -0.14 -0.04 3.93 4.05 2j6gA1 TYR 211 H 0.11 0.50 0.34 -0.55 8.29 8.69 2j6gA1 TYR 211 HA 0.07 0.11 0.82 -0.75 4.56 4.80 2j6gA1 TYR 211 HB2 -0.01 0.00 -0.14 -0.04 3.06 2.87 2j6gA1 TYR 211 HB3 -0.02 0.06 -0.02 -0.04 2.98 2.96 2j6gA1 TYR 211 HD2 0.06 0.04 -0.13 -0.04 7.15 7.09 2j6gA1 TYR 211 HE2 0.06 0.03 -0.26 -0.04 6.85 6.64 2j6gA1 ARG 212 H -0.25 0.14 0.17 -0.55 8.46 7.98 2j6gA1 ARG 212 HA -0.39 0.38 0.95 -0.75 4.34 4.53 2j6gA1 ARG 212 HB2 -0.21 -0.02 0.10 -0.04 1.90 1.73 2j6gA1 ARG 212 HB3 -0.83 -0.02 0.02 -0.04 1.80 0.94 2j6gA1 ARG 212 HG2 -0.08 -0.02 0.09 -0.04 1.67 1.62 2j6gA1 ARG 212 HG3 -0.06 0.01 -0.17 -0.04 1.67 1.40 2j6gA1 ARG 212 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.12 2j6gA1 ARG 212 HD3 0.25 -0.02 -0.04 -0.04 3.22 3.37 2j6gA1 GLU 213 H -0.10 0.28 0.20 -0.55 8.60 8.44 2j6gA1 GLU 213 HA -0.04 0.15 0.92 -0.75 4.29 4.56 2j6gA1 GLU 213 HB2 -0.00 0.06 -0.19 -0.04 2.09 1.91 2j6gA1 GLU 213 HB3 -0.05 0.05 0.03 -0.04 1.99 1.98 2j6gA1 GLU 213 HG2 -0.01 0.08 -0.10 -0.04 2.34 2.26 2j6gA1 GLU 213 HG3 -0.05 -0.06 -0.28 -0.04 2.34 1.90 2j6gA1 ASN 214 H -0.09 0.12 0.17 -0.55 8.53 8.18 2j6gA1 ASN 214 HA -0.05 0.40 1.11 -0.75 4.76 5.47 2j6gA1 ASN 214 HB2 -0.03 0.04 0.25 -0.04 2.88 3.11 2j6gA1 ASN 214 HB3 -0.04 0.00 0.02 -0.04 2.79 2.73 2j6gA1 ASN 214 HD21 -0.10 0.01 0.03 -0.04 7.03 6.93 2j6gA1 ASN 214 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 2j6gA1 MET 215 H -0.08 0.00 -0.04 -0.55 8.47 7.81 2j6gA1 MET 215 HA -0.06 0.00 0.26 -0.75 4.52 3.98 2j6gA1 MET 215 HB2 -0.07 0.28 0.10 -0.04 2.15 2.43 2j6gA1 MET 215 HB3 -0.28 -0.08 0.14 -0.04 2.03 1.76 2j6gA1 MET 215 HG2 -0.09 -0.06 -0.46 -0.04 2.63 1.98 2j6gA1 MET 215 HG3 -0.09 0.22 -0.15 -0.04 2.56 2.50 2j6gA1 MET 215 HE3 -0.72 0.03 0.01 -0.04 2.10 1.37 2j6gA1 GLU 216 H -0.21 -0.02 -0.39 -0.55 8.60 7.44 2j6gA1 GLU 216 HA -0.08 0.18 0.38 -0.75 4.29 4.01 2j6gA1 GLU 216 HB2 -0.09 0.02 0.08 -0.04 2.09 2.06 2j6gA1 GLU 216 HB3 -0.19 -0.06 0.10 -0.04 1.99 1.81 2j6gA1 GLU 216 HG2 -0.13 -0.04 -0.33 -0.04 2.34 1.80 2j6gA1 GLU 216 HG3 -0.07 0.05 -0.16 -0.04 2.34 2.13 2j6gA1 TYR 217 H 0.04 0.34 0.14 -0.55 8.29 8.26 2j6gA1 TYR 217 HA -0.03 0.07 0.61 -0.75 4.56 4.46 2j6gA1 TYR 217 HB2 -0.05 0.24 0.02 -0.04 3.06 3.22 2j6gA1 TYR 217 HB3 -0.04 -0.26 0.01 -0.04 2.98 2.66 2j6gA1 TYR 217 HD2 -0.07 0.02 -0.21 -0.04 7.15 6.85 2j6gA1 TYR 217 HE2 -0.08 -0.03 -0.14 -0.04 6.85 6.56 2j6gA1 THR 218 H 0.06 0.15 0.12 -0.55 8.28 8.07 2j6gA1 THR 218 HA 0.04 0.28 0.91 -0.75 4.39 4.87 2j6gA1 THR 218 HB 0.01 0.05 0.14 -0.04 4.32 4.49 2j6gA1 THR 218 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2j6gA1 ASP 219 H 0.10 0.01 -0.02 -0.55 8.40 7.94 2j6gA1 ASP 219 HA 0.02 0.29 0.72 -0.75 4.63 4.91 2j6gA1 ASP 219 HB2 0.02 0.05 0.17 -0.04 2.71 2.91 2j6gA1 ASP 219 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 2j6gA1 GLY 220 H 0.03 0.17 -0.28 -0.55 8.43 7.80 2j6gA1 GLY 220 HA2 -0.00 0.11 0.23 -0.51 4.01 3.83 2j6gA1 GLY 220 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 2j6gA1 ASN 221 H -0.05 -0.11 -0.31 -0.55 8.53 7.52 2j6gA1 ASN 221 HA -0.18 0.25 0.47 -0.75 4.76 4.55 2j6gA1 ASN 221 HB2 -0.43 -0.15 -0.01 -0.04 2.88 2.25 2j6gA1 ASN 221 HB3 -0.89 0.08 -0.17 -0.04 2.79 1.77 2j6gA1 ASN 221 HD21 -0.06 0.02 -0.06 -0.04 7.03 6.88 2j6gA1 ASN 221 HD22 -0.03 -0.09 -0.05 -0.04 7.74 7.53 2j6gA1 VAL 222 H -0.18 0.49 0.33 -0.55 8.24 8.33 2j6gA1 VAL 222 HA -0.14 0.19 0.45 -0.75 4.13 3.88 2j6gA1 VAL 222 HB -0.04 -0.08 -0.26 -0.04 2.12 1.71 2j6gA1 VAL 222 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.69 2j6gA1 VAL 222 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.82 2j6gA1 VAL 223 H -0.17 0.56 0.29 -0.55 8.24 8.36 2j6gA1 VAL 223 HA -0.11 0.29 1.10 -0.75 4.13 4.65 2j6gA1 VAL 223 HB -0.23 0.13 0.20 -0.04 2.12 2.17 2j6gA1 VAL 223 HG13 -0.06 -0.02 -0.20 -0.04 0.97 0.64 2j6gA1 VAL 223 HG23 -0.08 -0.04 -0.17 -0.04 0.95 0.62 2j6gA1 SER 224 H -0.03 0.62 0.39 -0.55 8.46 8.89 2j6gA1 SER 224 HA 0.05 0.16 0.80 -0.75 4.49 4.74 2j6gA1 SER 224 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 2j6gA1 SER 224 HB3 0.00 -0.02 0.16 -0.04 3.93 4.04 2j6gA1 ALA 225 H 0.10 0.19 0.22 -0.55 8.40 8.37 2j6gA1 ALA 225 HA 0.13 0.21 1.11 -0.75 4.34 5.04 2j6gA1 ALA 225 HB3 0.19 0.01 -0.07 -0.04 1.41 1.50 2j6gA1 ALA 226 H 0.26 0.71 0.40 -0.55 8.40 9.22 2j6gA1 ALA 226 HA 0.18 0.22 0.88 -0.75 4.34 4.87 2j6gA1 ALA 226 HB3 0.08 -0.01 0.01 -0.04 1.41 1.45 2j6gA1 TYR 227 H 0.06 0.64 0.37 -0.55 8.29 8.81 2j6gA1 TYR 227 HA -0.33 0.26 1.04 -0.75 4.56 4.78 2j6gA1 TYR 227 HB2 -1.92 -0.03 -0.09 -0.04 3.06 0.97 2j6gA1 TYR 227 HB3 -0.40 -0.09 0.06 -0.04 2.98 2.51 2j6gA1 TYR 227 HD2 -0.34 -0.07 -0.25 -0.04 7.15 6.46 2j6gA1 TYR 227 HE2 0.02 0.04 -0.22 -0.04 6.85 6.65 2j6gA1 ALA 228 H -0.64 0.67 0.38 -0.55 8.40 8.27 2j6gA1 ALA 228 HA -0.17 0.30 0.77 -0.75 4.34 4.48 2j6gA1 ALA 228 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.36 2j6gA1 LEU 229 H -0.18 0.71 0.37 -0.55 8.37 8.73 2j6gA1 LEU 229 HA -0.19 0.28 0.89 -0.75 4.35 4.58 2j6gA1 LEU 229 HB2 0.10 0.05 0.07 -0.04 1.64 1.82 2j6gA1 LEU 229 HB3 0.10 -0.10 0.18 -0.04 1.64 1.78 2j6gA1 LEU 229 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 2j6gA1 LEU 229 HD13 0.05 0.04 -0.07 -0.04 0.93 0.90 2j6gA1 LEU 229 HD23 -0.18 -0.00 -0.11 -0.04 0.89 0.56 2j6gA1 GLY 230 H -0.39 0.71 0.38 -0.55 8.43 8.59 2j6gA1 GLY 230 HA2 -0.28 0.06 0.60 -0.51 4.01 3.88 2j6gA1 GLY 230 HA3 -1.26 0.04 0.30 -0.51 4.01 2.58 2j6gA1 ILE 231 H 0.04 0.68 0.23 -0.55 8.25 8.65 2j6gA1 ILE 231 HA 0.09 0.14 1.01 -0.75 4.18 4.66 2j6gA1 ILE 231 HB 0.12 -0.03 0.16 -0.04 1.89 2.10 2j6gA1 ILE 231 HG12 0.05 0.16 -0.04 -0.04 1.49 1.62 2j6gA1 ILE 231 HG13 0.08 -0.06 -0.07 -0.04 1.21 1.12 2j6gA1 ILE 231 HG23 0.07 0.09 -0.08 -0.04 0.93 0.96 2j6gA1 ILE 231 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 2j6gA1 ALA 232 H 0.21 0.13 0.02 -0.55 8.40 8.22 2j6gA1 ALA 232 HA 0.22 -0.00 0.48 -0.75 4.34 4.28 2j6gA1 ALA 232 HB3 0.12 0.01 0.00 -0.04 1.41 1.50 2j6gA1 ASN 233 H 0.03 0.01 -0.06 -0.55 8.53 7.97 2j6gA1 ASN 233 HA 0.05 0.21 0.24 -0.75 4.76 4.51 2j6gA1 ASN 233 HB2 0.01 -0.10 -0.05 -0.04 2.88 2.70 2j6gA1 ASN 233 HB3 0.00 -0.00 0.05 -0.04 2.79 2.79 2j6gA1 ASN 233 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 2j6gA1 ASN 233 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 2j6gA1 GLY 234 H 0.04 0.66 0.27 -0.55 8.43 8.86 2j6gA1 GLY 234 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 2j6gA1 GLY 234 HA3 0.02 0.04 0.50 -0.51 4.01 4.05 2j6gA1 GLN 235 H 0.04 0.61 -0.33 -0.55 8.47 8.25 2j6gA1 GLN 235 HA 0.01 0.04 0.66 -0.75 4.36 4.32 2j6gA1 GLN 235 HB2 0.06 0.08 0.04 -0.04 2.15 2.29 2j6gA1 GLN 235 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2j6gA1 GLN 235 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2j6gA1 GLN 235 HG3 0.06 0.05 -0.11 -0.04 2.39 2.35 2j6gA1 GLN 235 HE21 0.07 0.26 -0.15 -0.04 6.97 7.11 2j6gA1 GLN 235 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 2j6gA1 THR 236 H -0.02 0.08 0.22 -0.55 8.28 8.01 2j6gA1 THR 236 HA -0.05 0.34 1.16 -0.75 4.39 5.08 2j6gA1 THR 236 HB -0.07 0.04 -0.01 -0.04 4.32 4.23 2j6gA1 THR 236 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 2j6gA1 ILE 237 H -0.10 0.68 0.41 -0.55 8.25 8.68 2j6gA1 ILE 237 HA -0.09 0.23 0.99 -0.75 4.18 4.56 2j6gA1 ILE 237 HB -0.11 -0.07 0.16 -0.04 1.89 1.83 2j6gA1 ILE 237 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 2j6gA1 ILE 237 HG13 -0.04 -0.01 -0.23 -0.04 1.21 0.89 2j6gA1 ILE 237 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 2j6gA1 ILE 237 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.85 2j6gA1 GLU 238 H -0.12 0.77 0.29 -0.55 8.60 9.00 2j6gA1 GLU 238 HA -0.14 0.32 1.14 -0.75 4.29 4.86 2j6gA1 GLU 238 HB2 -0.13 -0.04 0.20 -0.04 2.09 2.08 2j6gA1 GLU 238 HB3 -0.12 0.01 -0.02 -0.04 1.99 1.82 2j6gA1 GLU 238 HG2 -0.10 0.02 -0.08 -0.04 2.34 2.13 2j6gA1 GLU 238 HG3 -0.10 -0.03 -0.28 -0.04 2.34 1.88 2j6gA1 ALA 239 H -0.28 0.60 0.25 -0.55 8.40 8.43 2j6gA1 ALA 239 HA -0.36 0.17 0.95 -0.75 4.34 4.35 2j6gA1 ALA 239 HB3 -0.95 -0.02 -0.02 -0.04 1.41 0.38 2j6gA1 THR 240 H -0.28 0.71 0.34 -0.55 8.28 8.51 2j6gA1 THR 240 HA -0.09 0.29 1.07 -0.75 4.39 4.90 2j6gA1 THR 240 HB -0.11 -0.07 0.15 -0.04 4.32 4.25 2j6gA1 THR 240 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.00 2j6gA1 PHE 241 H 0.17 0.78 0.29 -0.55 8.34 9.03 2j6gA1 PHE 241 HA -0.05 0.11 0.75 -0.75 4.62 4.67 2j6gA1 PHE 241 HB2 -0.07 0.04 0.19 -0.04 3.15 3.26 2j6gA1 PHE 241 HB3 -0.04 0.07 0.14 -0.04 3.06 3.19 2j6gA1 PHE 241 HD2 -0.10 0.14 -0.05 -0.04 7.28 7.23 2j6gA1 PHE 241 HE2 -0.22 -0.03 -0.17 -0.04 7.38 6.91 2j6gA1 PHE 241 HZ -0.57 -0.04 -0.22 -0.04 7.32 6.45 2j6gA1 ASN 242 H 0.09 0.66 0.41 -0.55 8.53 9.14 2j6gA1 ASN 242 HA 0.02 0.05 0.43 -0.75 4.76 4.51 2j6gA1 ASN 242 HB2 0.05 0.02 0.08 -0.04 2.88 3.00 2j6gA1 ASN 242 HB3 0.03 -0.04 0.01 -0.04 2.79 2.75 2j6gA1 ASN 242 HD21 0.02 -0.05 -0.13 -0.04 7.03 6.83 2j6gA1 ASN 242 HD22 0.04 0.06 -0.15 -0.04 7.74 7.65 2j6gA1 GLN 243 H 0.10 0.16 -0.04 -0.55 8.47 8.15 2j6gA1 GLN 243 HA 0.03 0.16 0.56 -0.75 4.36 4.35 2j6gA1 GLN 243 HB2 0.02 -0.04 0.11 -0.04 2.15 2.19 2j6gA1 GLN 243 HB3 0.03 0.00 -0.08 -0.04 2.02 1.93 2j6gA1 GLN 243 HG2 0.05 -0.08 -0.04 -0.04 2.40 2.30 2j6gA1 GLN 243 HG3 0.02 0.21 -0.28 -0.04 2.39 2.29 2j6gA1 GLN 243 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2j6gA1 GLN 243 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2j6gA1 ALA 244 H 0.00 0.06 0.07 -0.55 8.40 7.99 2j6gA1 ALA 244 HA -0.03 0.22 0.18 -0.75 4.34 3.95 2j6gA1 ALA 244 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2j6gA1 VAL 245 H -0.16 0.58 0.32 -0.55 8.24 8.43 2j6gA1 VAL 245 HA -0.16 0.01 0.67 -0.75 4.13 3.90 2j6gA1 VAL 245 HB -0.31 0.00 0.14 -0.04 2.12 1.91 2j6gA1 VAL 245 HG13 -0.25 -0.04 -0.12 -0.04 0.97 0.52 2j6gA1 VAL 245 HG23 -0.99 0.02 0.04 -0.04 0.95 -0.02 2j6gA1 THR 246 H -0.07 0.06 0.20 -0.55 8.28 7.92 2j6gA1 THR 246 HA -0.04 0.23 0.92 -0.75 4.39 4.74 2j6gA1 THR 246 HB -0.02 -0.04 0.03 -0.04 4.32 4.26 2j6gA1 THR 246 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.99 2j6gA1 THR 247 H -0.04 0.12 0.15 -0.55 8.28 7.95 2j6gA1 THR 247 HA -0.01 0.14 0.74 -0.75 4.39 4.50 2j6gA1 THR 247 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 2j6gA1 THR 247 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 2j6gA1 SER 248 H 0.00 0.05 0.15 -0.55 8.46 8.12 2j6gA1 SER 248 HA 0.01 0.23 0.50 -0.75 4.49 4.48 2j6gA1 SER 248 HB2 0.03 0.10 0.14 -0.04 3.95 4.18 2j6gA1 SER 248 HB3 0.02 -0.15 0.26 -0.04 3.93 4.02 2j6gA1 THR 249 H 0.05 0.54 0.44 -0.55 8.28 8.76 2j6gA1 THR 249 HA 0.06 0.05 0.71 -0.75 4.39 4.45 2j6gA1 THR 249 HB 0.02 0.09 -0.07 -0.04 4.32 4.32 2j6gA1 THR 249 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2j6gA1 GLN 250 H 0.09 0.03 0.27 -0.55 8.47 8.31 2j6gA1 GLN 250 HA 0.12 0.28 1.09 -0.75 4.36 5.10 2j6gA1 GLN 250 HB2 0.04 -0.20 0.17 -0.04 2.15 2.12 2j6gA1 GLN 250 HB3 -0.01 0.15 0.11 -0.04 2.02 2.22 2j6gA1 GLN 250 HG2 0.01 0.08 0.01 -0.04 2.40 2.46 2j6gA1 GLN 250 HG3 0.03 -0.10 -0.01 -0.04 2.39 2.28 2j6gA1 GLN 250 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2j6gA1 GLN 250 HE22 -0.05 0.08 -0.02 -0.04 7.69 7.66 2j6gA1 TRP 251 H -0.09 0.68 0.35 -0.55 7.97 8.36 2j6gA1 TRP 251 HA 0.08 0.29 0.63 -0.75 4.62 4.87 2j6gA1 TRP 251 HB2 0.05 -0.02 -0.08 -0.04 3.23 3.14 2j6gA1 TRP 251 HB3 0.33 0.03 -0.16 -0.04 3.23 3.39 2j6gA1 TRP 251 HD1 0.20 0.01 -0.34 -0.04 7.22 7.05 2j6gA1 TRP 251 HE1 0.16 0.03 -0.40 -0.04 10.20 9.96 2j6gA1 TRP 251 HE3 -0.00 0.03 -0.34 -0.04 7.59 7.23 2j6gA1 TRP 251 HZ2 0.11 0.02 -0.27 -0.04 7.44 7.26 2j6gA1 TRP 251 HZ3 0.02 0.04 -0.29 -0.04 7.13 6.86 2j6gA1 TRP 251 HH2 0.03 0.03 -0.20 -0.04 7.19 7.02 2j6gA1 SER 252 H 0.18 0.38 0.26 -0.55 8.46 8.73 2j6gA1 SER 252 HA -0.17 0.22 0.93 -0.75 4.49 4.72 2j6gA1 SER 252 HB2 -0.11 0.02 -0.19 -0.04 3.95 3.63 2j6gA1 SER 252 HB3 -0.08 0.03 0.01 -0.04 3.93 3.85 2j6gA1 ALA 253 H 0.04 0.82 0.26 -0.55 8.40 8.97 2j6gA1 ALA 253 HA 0.17 0.25 0.98 -0.75 4.34 4.99 2j6gA1 ALA 253 HB3 0.23 -0.02 -0.01 -0.04 1.41 1.57 2j6gA1 PRO 254 HA 0.07 0.08 0.63 -0.51 4.44 4.71 2j6gA1 PRO 254 HB2 0.12 -0.01 -0.07 -0.04 2.28 2.28 2j6gA1 PRO 254 HB3 0.05 0.03 -0.05 -0.04 2.02 2.02 2j6gA1 PRO 254 HG2 0.03 0.05 0.01 -0.04 2.03 2.09 2j6gA1 PRO 254 HG3 -0.00 0.01 -0.02 -0.04 2.03 1.97 2j6gA1 PRO 254 HD2 0.19 0.07 0.17 -0.04 3.68 4.07 2j6gA1 PRO 254 HD3 -0.01 0.11 -0.34 -0.04 3.65 3.37 2j6gA1 LEU 255 H 0.08 0.65 0.35 -0.55 8.37 8.90 2j6gA1 LEU 255 HA 0.06 0.22 0.95 -0.75 4.35 4.83 2j6gA1 LEU 255 HB2 0.08 0.01 0.03 -0.04 1.64 1.72 2j6gA1 LEU 255 HB3 0.05 -0.01 0.22 -0.04 1.64 1.86 2j6gA1 LEU 255 HG 0.03 0.04 -0.31 -0.04 1.64 1.36 2j6gA1 LEU 255 HD13 -0.32 0.01 -0.04 -0.04 0.93 0.54 2j6gA1 LEU 255 HD23 -0.36 -0.02 -0.12 -0.04 0.89 0.35 2j6gA1 ASN 256 H 0.06 0.79 0.29 -0.55 8.53 9.12 2j6gA1 ASN 256 HA 0.04 0.19 1.05 -0.75 4.76 5.28 2j6gA1 ASN 256 HB2 0.03 -0.03 0.03 -0.04 2.88 2.86 2j6gA1 ASN 256 HB3 0.00 0.03 -0.00 -0.04 2.79 2.78 2j6gA1 ASN 256 HD21 0.07 -0.07 -0.26 -0.04 7.03 6.72 2j6gA1 ASN 256 HD22 0.04 0.17 -0.31 -0.04 7.74 7.61 2j6gA1 VAL 257 H 0.02 0.72 0.38 -0.55 8.24 8.81 2j6gA1 VAL 257 HA -0.04 0.27 0.97 -0.75 4.13 4.57 2j6gA1 VAL 257 HB 0.17 -0.07 0.03 -0.04 2.12 2.21 2j6gA1 VAL 257 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.69 2j6gA1 VAL 257 HG23 0.23 0.01 -0.29 -0.04 0.95 0.86 2j6gA1 ALA 258 H -0.14 0.56 0.29 -0.55 8.40 8.56 2j6gA1 ALA 258 HA -0.04 0.29 1.03 -0.75 4.34 4.87 2j6gA1 ALA 258 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 2j6gA1 ILE 259 H 0.06 0.82 0.29 -0.55 8.25 8.88 2j6gA1 ILE 259 HA -0.12 0.34 1.13 -0.75 4.18 4.78 2j6gA1 ILE 259 HB 0.10 -0.18 0.25 -0.04 1.89 2.01 2j6gA1 ILE 259 HG12 0.23 -0.01 -0.12 -0.04 1.49 1.55 2j6gA1 ILE 259 HG13 0.03 0.01 -0.02 -0.04 1.21 1.19 2j6gA1 ILE 259 HG23 -0.33 0.00 -0.06 -0.04 0.93 0.50 2j6gA1 ILE 259 HD13 -0.11 -0.00 -0.12 -0.04 0.88 0.60 2j6gA1 THR 260 H -0.20 0.51 0.31 -0.55 8.28 8.36 2j6gA1 THR 260 HA -0.15 0.12 0.69 -0.75 4.39 4.30 2j6gA1 THR 260 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2j6gA1 THR 260 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 2j6gA1 TYR 261 H 0.06 0.20 0.18 -0.55 8.29 8.18 2j6gA1 TYR 261 HA -0.07 0.36 0.97 -0.75 4.56 5.06 2j6gA1 TYR 261 HB2 -0.02 -0.08 -0.03 -0.04 3.06 2.90 2j6gA1 TYR 261 HB3 -0.01 0.11 -0.19 -0.04 2.98 2.85 2j6gA1 TYR 261 HD2 0.02 -0.03 -0.29 -0.04 7.15 6.81 2j6gA1 TYR 261 HE2 0.06 -0.02 -0.40 -0.04 6.85 6.46 2j6gA1 TYR 262 H 0.09 0.40 0.05 -0.55 8.29 8.28 2j6gA1 TYR 262 HA -0.10 0.19 0.66 -0.75 4.56 4.56 2j6gA1 TYR 262 HB2 -0.83 0.01 -0.24 -0.04 3.06 1.95 2j6gA1 TYR 262 HB3 -0.26 0.08 0.04 -0.04 2.98 2.80 2j6gA1 TYR 262 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 2j6gA1 TYR 262 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.71