============================================================================= 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 0.347 -12.223 -35.894 -99.200 -91.000 TRP6 2 1.020 -0.239 -14.028 -37.308 -99.200 -91.000 PHE 7 1.000 8.462 -15.376 -40.300 -99.200 -91.000 TYR 20 0.840 18.355 -47.486 -13.401 -99.200 -91.000 TRP 24 1.040 14.988 -33.634 -9.804 -99.200 -91.000 TRP6 24 1.020 13.422 -32.237 -8.688 -99.200 -91.000 TRP 26 1.040 14.756 -30.468 -15.533 -99.200 -91.000 TRP6 26 1.020 14.553 -28.831 -13.838 -99.200 -91.000 PHE 35 1.000 7.397 -33.823 -29.176 -99.200 -91.000 PHE 68 1.000 -2.805 -6.977 -50.632 -99.200 -91.000 HIS 81 0.900 6.461 -16.875 -55.120 -99.200 -91.000 PHE 84 1.000 7.074 -24.950 -45.742 -99.200 -91.000 TYR 87 0.840 20.801 -31.104 -40.405 -99.200 -91.000 TYR 103 0.840 4.271 -37.230 -46.975 -99.200 -91.000 PHE 104 1.000 7.092 -30.687 -42.132 -99.200 -91.000 TYR 125 0.840 -2.797 -28.420 -47.330 -99.200 -91.000 PHE 145 1.000 -6.013 -24.697 -56.899 -99.200 -91.000 PHE 153 1.000 -1.635 -17.549 -48.250 -99.200 -91.000 TYR 154 0.840 4.354 -22.495 -56.523 -99.200 -91.000 PHE 176 1.000 -3.440 -26.194 -36.764 -99.200 -91.000 TYR 205 0.840 -13.030 -21.661 -56.050 -99.200 -91.000 TYR 211 0.840 -9.971 -10.139 -57.562 -99.200 -91.000 TYR 221 0.840 0.176 -21.630 -45.227 -99.200 -91.000 PHE 235 1.000 16.564 -41.910 -34.195 -99.200 -91.000 TRP 245 1.040 14.413 -37.186 -31.583 -99.200 -91.000 TRP6 245 1.020 12.707 -36.231 -32.905 -99.200 -91.000 TYR 255 0.840 5.783 -11.044 -49.461 -99.200 -91.000 TYR 256 0.840 4.847 -13.358 -60.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6rA1 SER 0 HA 0.02 -0.05 0.12 -0.75 4.49 3.82 2j6rA1 SER 0 HB2 -0.17 0.00 0.15 -0.04 3.95 3.89 2j6rA1 SER 0 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 2j6rA1 TRP 1 H 0.31 0.25 0.12 -0.55 7.97 8.11 2j6rA1 TRP 1 HA -0.04 0.18 0.95 -0.75 4.62 4.96 2j6rA1 TRP 1 HB2 0.00 -0.03 0.03 -0.04 3.23 3.19 2j6rA1 TRP 1 HB3 -0.03 0.00 -0.05 -0.04 3.23 3.12 2j6rA1 TRP 1 HD1 0.01 0.05 -0.12 -0.04 7.22 7.11 2j6rA1 TRP 1 HE1 0.01 0.00 -0.07 -0.04 10.20 10.10 2j6rA1 TRP 1 HE3 -0.06 0.00 -0.05 -0.04 7.59 7.45 2j6rA1 TRP 1 HZ2 0.02 0.25 0.01 -0.04 7.44 7.68 2j6rA1 TRP 1 HZ3 -0.00 -0.09 -0.51 -0.04 7.13 6.48 2j6rA1 TRP 1 HH2 0.03 -0.04 -0.17 -0.04 7.19 6.96 2j6rA1 MET 2 H 0.07 0.21 0.16 -0.55 8.47 8.36 2j6rA1 MET 2 HA 0.15 0.14 0.92 -0.75 4.52 4.97 2j6rA1 MET 2 HB2 0.29 0.00 0.10 -0.04 2.15 2.50 2j6rA1 MET 2 HB3 0.27 0.00 -0.03 -0.04 2.03 2.24 2j6rA1 MET 2 HG2 0.14 0.00 -0.07 -0.04 2.63 2.67 2j6rA1 MET 2 HG3 0.14 -0.02 -0.24 -0.04 2.56 2.40 2j6rA1 MET 2 HE3 0.15 -0.01 0.02 -0.04 2.10 2.22 2j6rA1 THR 3 H 0.12 0.09 0.14 -0.55 8.28 8.08 2j6rA1 THR 3 HA 0.13 0.21 0.58 -0.75 4.39 4.56 2j6rA1 THR 3 HB 0.06 0.04 0.02 -0.04 4.32 4.40 2j6rA1 THR 3 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 2j6rA1 GLY 4 H 0.07 0.08 0.15 -0.55 8.43 8.19 2j6rA1 GLY 4 HA2 0.07 0.00 0.32 -0.51 4.01 3.89 2j6rA1 GLY 4 HA3 0.10 0.04 0.40 -0.51 4.01 4.04 2j6rA1 ASP 5 H 0.15 0.09 0.11 -0.55 8.40 8.20 2j6rA1 ASP 5 HA 0.17 0.19 0.49 -0.75 4.63 4.73 2j6rA1 ASP 5 HB2 0.07 -0.08 0.23 -0.04 2.71 2.90 2j6rA1 ASP 5 HB3 0.04 0.08 0.22 -0.04 2.70 3.01 2j6rA1 PHE 6 H 0.29 0.44 0.02 -0.55 8.34 8.53 2j6rA1 PHE 6 HA 0.04 -0.00 0.33 -0.75 4.62 4.23 2j6rA1 PHE 6 HB2 0.08 0.14 -0.05 -0.04 3.15 3.29 2j6rA1 PHE 6 HB3 0.04 -0.07 0.10 -0.04 3.06 3.09 2j6rA1 PHE 6 HD2 0.02 -0.06 -0.13 -0.04 7.28 7.06 2j6rA1 PHE 6 HE2 -0.00 -0.03 -0.09 -0.04 7.38 7.22 2j6rA1 PHE 6 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.17 2j6rA1 ASN 7 H -0.52 0.19 0.26 -0.55 8.53 7.91 2j6rA1 ASN 7 HA -0.42 0.34 0.95 -0.75 4.76 4.88 2j6rA1 ASN 7 HB2 -0.22 -0.07 0.13 -0.04 2.88 2.67 2j6rA1 ASN 7 HB3 -0.20 0.01 0.11 -0.04 2.79 2.67 2j6rA1 ASN 7 HD21 -0.07 -0.03 -0.04 -0.04 7.03 6.84 2j6rA1 ASN 7 HD22 -0.13 0.06 0.22 -0.04 7.74 7.85 2j6rA1 GLY 8 H -0.34 0.65 0.41 -0.55 8.43 8.61 2j6rA1 GLY 8 HA2 -0.23 0.09 0.75 -0.51 4.01 4.11 2j6rA1 GLY 8 HA3 -0.23 0.05 0.26 -0.51 4.01 3.58 2j6rA1 SER 9 H -0.00 0.31 0.27 -0.55 8.46 8.49 2j6rA1 SER 9 HA 0.02 0.25 0.89 -0.75 4.49 4.91 2j6rA1 SER 9 HB2 0.02 0.01 -0.03 -0.04 3.95 3.90 2j6rA1 SER 9 HB3 -0.01 0.02 -0.11 -0.04 3.93 3.79 2j6rA1 VAL 10 H 0.05 0.75 0.31 -0.55 8.24 8.80 2j6rA1 VAL 10 HA 0.04 0.13 0.91 -0.75 4.13 4.45 2j6rA1 VAL 10 HB 0.08 -0.03 0.16 -0.04 2.12 2.30 2j6rA1 VAL 10 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2j6rA1 VAL 10 HG23 0.08 0.01 -0.09 -0.04 0.95 0.91 2j6rA1 ASP 11 H 0.01 0.16 0.10 -0.55 8.40 8.13 2j6rA1 ASP 11 HA 0.02 0.05 0.63 -0.75 4.63 4.58 2j6rA1 ASP 11 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.71 2j6rA1 ASP 11 HB3 -0.06 0.03 -0.13 -0.04 2.70 2.51 2j6rA1 ILE 12 H 0.03 0.20 -0.05 -0.55 8.25 7.88 2j6rA1 ILE 12 HA 0.05 0.29 0.78 -0.75 4.18 4.55 2j6rA1 ILE 12 HB 0.17 0.15 0.13 -0.04 1.89 2.31 2j6rA1 ILE 12 HG12 0.17 0.01 -0.14 -0.04 1.49 1.48 2j6rA1 ILE 12 HG13 0.13 -0.03 -0.49 -0.04 1.21 0.78 2j6rA1 ILE 12 HG23 0.27 -0.01 -0.07 -0.04 0.93 1.08 2j6rA1 ILE 12 HD13 0.28 0.01 -0.07 -0.04 0.88 1.05 2j6rA1 GLY 13 H -0.15 0.73 0.42 -0.55 8.43 8.88 2j6rA1 GLY 13 HA2 -2.67 -0.04 0.20 -0.51 4.01 1.00 2j6rA1 GLY 13 HA3 -0.85 0.19 0.72 -0.51 4.01 3.56 2j6rA1 GLY 14 H -1.50 0.56 0.33 -0.55 8.43 7.28 2j6rA1 GLY 14 HA2 -0.22 0.11 0.31 -0.51 4.01 3.71 2j6rA1 GLY 14 HA3 -0.08 0.06 0.37 -0.51 4.01 3.86 2j6rA1 SER 15 H 0.12 0.61 0.34 -0.55 8.46 8.98 2j6rA1 SER 15 HA 0.16 0.17 1.15 -0.75 4.49 5.22 2j6rA1 SER 15 HB2 0.08 0.02 0.03 -0.04 3.95 4.03 2j6rA1 SER 15 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 2j6rA1 ILE 16 H 0.17 0.93 0.41 -0.55 8.25 9.21 2j6rA1 ILE 16 HA 0.13 0.22 0.72 -0.75 4.18 4.49 2j6rA1 ILE 16 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 2j6rA1 ILE 16 HG12 0.14 0.00 -0.25 -0.04 1.49 1.33 2j6rA1 ILE 16 HG13 0.38 -0.06 -0.54 -0.04 1.21 0.94 2j6rA1 ILE 16 HG23 -0.02 -0.01 -0.40 -0.04 0.93 0.45 2j6rA1 ILE 16 HD13 -0.13 0.00 -0.22 -0.04 0.88 0.49 2j6rA1 THR 17 H 0.06 0.47 0.33 -0.55 8.28 8.59 2j6rA1 THR 17 HA 0.03 0.11 1.12 -0.75 4.39 4.90 2j6rA1 THR 17 HB 0.03 0.08 0.02 -0.04 4.32 4.40 2j6rA1 THR 17 HG23 0.06 0.01 -0.17 -0.04 1.22 1.08 2j6rA1 ALA 18 H 0.02 0.11 0.08 -0.55 8.40 8.06 2j6rA1 ALA 18 HA 0.02 0.12 0.51 -0.75 4.34 4.24 2j6rA1 ALA 18 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2j6rA1 TYR 21 HA 0.00 0.03 0.25 -0.75 4.56 4.08 2j6rA1 TYR 21 HB2 0.00 0.02 0.05 -0.04 3.06 3.08 2j6rA1 TYR 21 HB3 0.00 -0.02 0.08 -0.04 2.98 3.00 2j6rA1 TYR 21 HD2 0.01 0.00 -0.21 -0.04 7.15 6.91 2j6rA1 TYR 21 HE2 0.01 0.00 -0.08 -0.04 6.85 6.75 2j6rA1 ARG 22 H -0.71 0.16 0.14 -0.55 8.46 7.49 2j6rA1 ARG 22 HA -0.10 0.20 0.86 -0.75 4.34 4.55 2j6rA1 GLN 23 H -0.08 0.18 -0.10 -0.55 8.47 7.92 2j6rA1 GLN 23 HA 0.06 0.05 0.69 -0.75 4.36 4.40 2j6rA1 GLN 23 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 2j6rA1 GLN 23 HB3 0.08 0.05 0.01 -0.04 2.02 2.12 2j6rA1 GLN 23 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.33 2j6rA1 GLN 23 HG3 0.03 0.01 -0.02 -0.04 2.39 2.37 2j6rA1 GLN 23 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2j6rA1 GLN 23 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 2j6rA1 LYS 24 H 0.14 0.08 0.18 -0.55 8.42 8.26 2j6rA1 LYS 24 HA -0.13 0.27 0.92 -0.75 4.32 4.63 2j6rA1 LYS 24 HB2 -0.16 -0.03 0.03 -0.04 1.87 1.67 2j6rA1 LYS 24 HB3 -0.40 -0.01 0.08 -0.04 1.79 1.42 2j6rA1 LYS 24 HG2 -0.01 0.06 -0.37 -0.04 1.46 1.10 2j6rA1 LYS 24 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.30 2j6rA1 LYS 24 HD2 -0.11 -0.05 -0.03 -0.04 1.69 1.45 2j6rA1 LYS 24 HD3 -0.09 0.10 -0.11 -0.04 1.68 1.53 2j6rA1 LYS 24 HE2 0.00 0.10 -0.17 -0.04 2.99 2.88 2j6rA1 LYS 24 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2j6rA1 TRP 25 H 0.25 0.08 0.09 -0.55 7.97 7.84 2j6rA1 TRP 25 HA -0.15 0.19 0.85 -0.75 4.62 4.75 2j6rA1 TRP 25 HB2 0.30 -0.05 0.04 -0.04 3.23 3.48 2j6rA1 TRP 25 HB3 -0.12 0.07 -0.02 -0.04 3.23 3.12 2j6rA1 TRP 25 HD1 0.11 -0.06 -0.02 -0.04 7.22 7.20 2j6rA1 TRP 25 HE1 0.06 0.00 -0.04 -0.04 10.20 10.19 2j6rA1 TRP 25 HE3 -0.40 0.03 0.05 -0.04 7.59 7.24 2j6rA1 TRP 25 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 2j6rA1 TRP 25 HZ3 -0.13 0.00 0.02 -0.04 7.13 6.98 2j6rA1 TRP 25 HH2 -0.00 -0.01 0.00 -0.04 7.19 7.13 2j6rA1 GLU 26 H -0.23 0.24 0.18 -0.55 8.60 8.25 2j6rA1 GLU 26 HA 0.09 0.15 0.61 -0.75 4.29 4.39 2j6rA1 GLU 26 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 2j6rA1 GLU 26 HB3 0.02 0.07 -0.07 -0.04 1.99 1.97 2j6rA1 GLU 26 HG2 -0.11 -0.06 -0.04 -0.04 2.34 2.09 2j6rA1 GLU 26 HG3 -0.10 0.02 -0.09 -0.04 2.34 2.13 2j6rA1 TRP 27 H 0.18 0.28 0.19 -0.55 7.97 8.07 2j6rA1 TRP 27 HA 0.04 0.18 0.92 -0.75 4.62 5.01 2j6rA1 TRP 27 HB2 0.01 -0.00 -0.08 -0.04 3.23 3.11 2j6rA1 TRP 27 HB3 0.00 0.02 -0.02 -0.04 3.23 3.19 2j6rA1 TRP 27 HD1 0.06 0.03 -0.21 -0.04 7.22 7.06 2j6rA1 TRP 27 HE1 0.10 -0.02 -0.21 -0.04 10.20 10.03 2j6rA1 TRP 27 HE3 -0.01 0.01 0.02 -0.04 7.59 7.57 2j6rA1 TRP 27 HZ2 -0.51 -0.03 -0.05 -0.04 7.44 6.81 2j6rA1 TRP 27 HZ3 -0.07 -0.00 0.00 -0.04 7.13 7.02 2j6rA1 TRP 27 HH2 -0.33 -0.01 -0.02 -0.04 7.19 6.79 2j6rA1 LYS 28 H 0.22 0.29 0.20 -0.55 8.42 8.58 2j6rA1 LYS 28 HA 0.09 0.06 0.29 -0.75 4.32 4.01 2j6rA1 LYS 28 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2j6rA1 LYS 28 HB3 0.04 0.18 0.00 -0.04 1.79 1.97 2j6rA1 LYS 28 HG2 0.03 -0.08 -0.10 -0.04 1.46 1.26 2j6rA1 LYS 28 HG3 0.02 0.06 -0.23 -0.04 1.46 1.27 2j6rA1 LYS 28 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 2j6rA1 LYS 28 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.54 2j6rA1 VAL 29 H 0.01 0.19 0.11 -0.55 8.24 8.01 2j6rA1 VAL 29 HA 0.03 0.19 1.01 -0.75 4.13 4.60 2j6rA1 VAL 29 HB -0.00 0.00 0.01 -0.04 2.12 2.09 2j6rA1 VAL 29 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2j6rA1 VAL 29 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.83 2j6rA1 GLY 30 H 0.01 0.09 0.12 -0.55 8.43 8.10 2j6rA1 GLY 30 HA2 -0.00 0.04 0.32 -0.51 4.01 3.85 2j6rA1 GLY 30 HA3 -0.02 0.04 0.29 -0.51 4.01 3.82 2j6rA1 THR 31 H -0.02 0.29 0.15 -0.55 8.28 8.15 2j6rA1 THR 31 HA -0.03 0.14 0.73 -0.75 4.39 4.48 2j6rA1 THR 31 HB -0.00 0.05 0.06 -0.04 4.32 4.39 2j6rA1 THR 31 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 2j6rA1 GLY 32 H -0.08 0.27 0.14 -0.55 8.43 8.22 2j6rA1 GLY 32 HA2 -0.01 0.20 0.44 -0.51 4.01 4.12 2j6rA1 GLY 32 HA3 -0.05 -0.01 0.47 -0.51 4.01 3.92 2j6rA1 LEU 33 H -0.04 0.27 0.21 -0.55 8.37 8.26 2j6rA1 LEU 33 HA -0.17 0.18 0.85 -0.75 4.35 4.46 2j6rA1 LEU 33 HB2 0.08 0.19 0.15 -0.04 1.64 2.01 2j6rA1 LEU 33 HB3 0.23 -0.07 0.24 -0.04 1.64 2.00 2j6rA1 LEU 33 HG 0.08 -0.03 -0.19 -0.04 1.64 1.46 2j6rA1 LEU 33 HD13 0.14 0.01 -0.08 -0.04 0.93 0.96 2j6rA1 LEU 33 HD23 0.23 0.02 -0.04 -0.04 0.89 1.06 2j6rA1 ASN 34 H -0.20 0.08 -0.14 -0.55 8.53 7.72 2j6rA1 ASN 34 HA -0.20 0.09 0.58 -0.75 4.76 4.47 2j6rA1 ASN 34 HB2 -0.13 0.00 -0.01 -0.04 2.88 2.70 2j6rA1 ASN 34 HB3 -0.09 0.00 -0.17 -0.04 2.79 2.48 2j6rA1 ASN 34 HD21 -0.06 0.04 -0.11 -0.04 7.03 6.85 2j6rA1 ASN 34 HD22 -0.07 -0.01 -0.08 -0.04 7.74 7.54 2j6rA1 GLY 35 H -0.51 0.09 -0.13 -0.55 8.43 7.33 2j6rA1 GLY 35 HA2 -0.13 0.22 0.86 -0.51 4.01 4.45 2j6rA1 GLY 35 HA3 -0.19 -0.01 0.29 -0.51 4.01 3.59 2j6rA1 PHE 36 H -0.25 0.33 0.03 -0.55 8.34 7.90 2j6rA1 PHE 36 HA 0.06 0.04 0.38 -0.75 4.62 4.35 2j6rA1 PHE 36 HB2 0.12 0.03 -0.03 -0.04 3.15 3.23 2j6rA1 PHE 36 HB3 0.19 -0.00 -0.07 -0.04 3.06 3.14 2j6rA1 PHE 36 HD2 0.05 0.09 0.00 -0.04 7.28 7.39 2j6rA1 PHE 36 HE2 0.08 0.04 0.04 -0.04 7.38 7.50 2j6rA1 PHE 36 HZ 0.07 0.02 0.01 -0.04 7.32 7.39 2j6rA1 GLY 37 H 0.25 0.21 0.22 -0.55 8.43 8.56 2j6rA1 GLY 37 HA2 0.16 0.16 1.04 -0.51 4.01 4.87 2j6rA1 GLY 37 HA3 0.13 0.02 0.37 -0.51 4.01 4.01 2j6rA1 ASN 38 H 0.17 0.62 0.36 -0.55 8.53 9.13 2j6rA1 ASN 38 HA 0.10 0.17 0.87 -0.75 4.76 5.15 2j6rA1 ASN 38 HB2 0.17 0.04 -0.04 -0.04 2.88 3.01 2j6rA1 ASN 38 HB3 0.08 -0.04 0.11 -0.04 2.79 2.90 2j6rA1 ASN 38 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 2j6rA1 ASN 38 HD22 0.06 -0.05 0.10 -0.04 7.74 7.80 2j6rA1 VAL 39 H 0.05 0.19 0.22 -0.55 8.24 8.16 2j6rA1 VAL 39 HA 0.04 0.17 1.04 -0.75 4.13 4.63 2j6rA1 VAL 39 HB 0.04 0.01 0.19 -0.04 2.12 2.32 2j6rA1 VAL 39 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 2j6rA1 VAL 39 HG23 0.03 -0.04 -0.02 -0.04 0.95 0.87 2j6rA1 LEU 40 H 0.01 0.40 0.17 -0.55 8.37 8.41 2j6rA1 LEU 40 HA -0.03 0.09 0.29 -0.75 4.35 3.94 2j6rA1 LEU 40 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 2j6rA1 LEU 40 HB3 -0.02 0.09 -0.00 -0.04 1.64 1.67 2j6rA1 LEU 40 HG -0.00 0.01 -0.26 -0.04 1.64 1.34 2j6rA1 LEU 40 HD13 -0.01 0.00 -0.18 -0.04 0.93 0.70 2j6rA1 LEU 40 HD23 -0.06 0.08 -0.35 -0.04 0.89 0.52 2j6rA1 ASN 41 H 0.01 0.06 -0.22 -0.55 8.53 7.83 2j6rA1 ASN 41 HA -0.01 0.12 0.37 -0.75 4.76 4.49 2j6rA1 ASN 41 HB2 0.01 -0.03 0.04 -0.04 2.88 2.85 2j6rA1 ASN 41 HB3 0.00 0.05 0.08 -0.04 2.79 2.88 2j6rA1 ASN 41 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2j6rA1 ASN 41 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 2j6rA1 ASP 42 H 0.00 0.37 -0.38 -0.55 8.40 7.85 2j6rA1 ASP 42 HA -0.00 0.08 0.62 -0.75 4.63 4.58 2j6rA1 ASP 42 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 2j6rA1 ASP 42 HB3 0.01 -0.00 0.08 -0.04 2.70 2.74 2j6rA1 LEU 43 H -0.02 0.34 -0.19 -0.55 8.37 7.95 2j6rA1 LEU 43 HA -0.03 0.20 0.49 -0.75 4.35 4.26 2j6rA1 LEU 43 HB2 -0.04 0.17 0.14 -0.04 1.64 1.86 2j6rA1 LEU 43 HB3 -0.04 -0.16 -0.12 -0.04 1.64 1.29 2j6rA1 LEU 43 HG -0.05 -0.07 -0.10 -0.04 1.64 1.38 2j6rA1 LEU 43 HD13 -0.14 0.02 -0.01 -0.04 0.93 0.77 2j6rA1 LEU 43 HD23 -0.07 -0.00 -0.45 -0.04 0.89 0.33 2j6rA1 THR 44 H -0.02 0.73 0.40 -0.55 8.28 8.85 2j6rA1 THR 44 HA -0.02 0.19 0.90 -0.75 4.39 4.71 2j6rA1 THR 44 HB -0.02 -0.15 0.19 -0.04 4.32 4.30 2j6rA1 THR 44 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.17 2j6rA1 ASN 45 H -0.02 0.18 0.16 -0.55 8.53 8.31 2j6rA1 ASN 45 HA -0.01 0.06 0.35 -0.75 4.76 4.41 2j6rA1 ASN 45 HB2 -0.01 0.08 -0.08 -0.04 2.88 2.83 2j6rA1 ASN 45 HB3 -0.01 0.07 0.15 -0.04 2.79 2.96 2j6rA1 ASN 45 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 2j6rA1 ASN 45 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 2j6rA1 GLY 46 H -0.01 0.08 -0.05 -0.55 8.43 7.90 2j6rA1 GLY 46 HA2 -0.01 0.03 0.27 -0.51 4.01 3.78 2j6rA1 GLY 46 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 2j6rA1 GLY 47 H -0.02 0.04 -0.40 -0.55 8.43 7.51 2j6rA1 GLY 47 HA2 -0.04 0.06 0.18 -0.51 4.01 3.70 2j6rA1 GLY 47 HA3 -0.04 0.08 0.41 -0.51 4.01 3.95 2j6rA1 THR 48 H -0.00 0.33 -0.24 -0.55 8.28 7.82 2j6rA1 THR 48 HA 0.07 0.21 0.90 -0.75 4.39 4.82 2j6rA1 THR 48 HB 0.06 0.11 0.03 -0.04 4.32 4.48 2j6rA1 THR 48 HG23 0.02 0.01 -0.35 -0.04 1.22 0.86 2j6rA1 LYS 49 H 0.01 0.40 0.17 -0.55 8.42 8.44 2j6rA1 LYS 49 HA 0.01 0.45 1.24 -0.75 4.32 5.26 2j6rA1 LYS 49 HB2 -0.03 0.01 -0.13 -0.04 1.87 1.67 2j6rA1 LYS 49 HB3 -0.03 -0.14 -0.03 -0.04 1.79 1.55 2j6rA1 LYS 49 HG2 -0.07 -0.02 -0.35 -0.04 1.46 0.97 2j6rA1 LYS 49 HG3 -0.09 0.09 -0.12 -0.04 1.46 1.30 2j6rA1 LYS 49 HD2 -0.05 0.00 -0.11 -0.04 1.69 1.49 2j6rA1 LYS 49 HD3 -0.05 -0.07 -0.12 -0.04 1.68 1.40 2j6rA1 LYS 49 HE2 -0.07 -0.00 -0.14 -0.04 2.99 2.73 2j6rA1 LYS 49 HE3 -0.08 0.02 -0.12 -0.04 2.99 2.76 2j6rA1 LEU 50 H -0.09 0.74 0.29 -0.55 8.37 8.77 2j6rA1 LEU 50 HA -0.05 0.17 0.83 -0.75 4.35 4.54 2j6rA1 LEU 50 HB2 -0.03 0.00 -0.15 -0.04 1.64 1.43 2j6rA1 LEU 50 HB3 -0.23 -0.04 0.07 -0.04 1.64 1.39 2j6rA1 LEU 50 HG -0.12 0.00 -0.42 -0.04 1.64 1.06 2j6rA1 LEU 50 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 2j6rA1 LEU 50 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.54 2j6rA1 THR 51 H -0.07 0.28 0.12 -0.55 8.28 8.06 2j6rA1 THR 51 HA -0.12 0.30 1.08 -0.75 4.39 4.91 2j6rA1 THR 51 HB -0.06 0.00 0.11 -0.04 4.32 4.33 2j6rA1 THR 51 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.96 2j6rA1 ILE 52 H -0.13 0.76 0.32 -0.55 8.25 8.65 2j6rA1 ILE 52 HA -0.11 0.14 0.89 -0.75 4.18 4.35 2j6rA1 ILE 52 HB -0.29 -0.01 0.11 -0.04 1.89 1.66 2j6rA1 ILE 52 HG12 -0.16 0.03 -0.09 -0.04 1.49 1.23 2j6rA1 ILE 52 HG13 -0.10 -0.05 -0.39 -0.04 1.21 0.63 2j6rA1 ILE 52 HG23 -0.83 -0.00 -0.22 -0.04 0.93 -0.16 2j6rA1 ILE 52 HD13 0.00 -0.00 -0.18 -0.04 0.88 0.66 2j6rA1 THR 53 H -0.05 0.19 0.10 -0.55 8.28 7.97 2j6rA1 THR 53 HA -0.03 0.20 0.79 -0.75 4.39 4.59 2j6rA1 THR 53 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 2j6rA1 THR 53 HG23 0.01 0.06 -0.11 -0.04 1.22 1.14 2j6rA1 VAL 54 H 0.01 0.65 0.19 -0.55 8.24 8.55 2j6rA1 VAL 54 HA 0.13 -0.01 0.48 -0.75 4.13 3.98 2j6rA1 VAL 54 HB 0.08 0.14 0.09 -0.04 2.12 2.39 2j6rA1 VAL 54 HG13 0.15 0.01 -0.20 -0.04 0.97 0.89 2j6rA1 VAL 54 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.97 2j6rA1 THR 55 H 0.14 0.16 0.20 -0.55 8.28 8.23 2j6rA1 THR 55 HA 0.06 0.03 0.86 -0.75 4.39 4.58 2j6rA1 THR 55 HB 0.09 0.00 0.17 -0.04 4.32 4.54 2j6rA1 THR 55 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 2j6rA1 GLY 56 H 0.04 0.04 0.14 -0.55 8.43 8.10 2j6rA1 GLY 56 HA2 0.01 -0.02 0.37 -0.51 4.01 3.87 2j6rA1 GLY 56 HA3 0.03 0.17 0.56 -0.51 4.01 4.26 2j6rA1 ASN 57 H -0.01 0.17 0.10 -0.55 8.53 8.25 2j6rA1 ASN 57 HA 0.11 0.27 0.78 -0.75 4.76 5.17 2j6rA1 ASN 57 HB2 -0.25 0.09 0.15 -0.04 2.88 2.83 2j6rA1 ASN 57 HB3 -0.73 0.04 -0.12 -0.04 2.79 1.94 2j6rA1 ASN 57 HD21 -0.12 -0.03 0.00 -0.04 7.03 6.84 2j6rA1 ASN 57 HD22 -0.18 0.11 0.03 -0.04 7.74 7.66 2j6rA1 LYS 58 H 0.28 0.65 0.21 -0.55 8.42 9.01 2j6rA1 LYS 58 HA 0.15 0.18 0.48 -0.75 4.32 4.38 2j6rA1 LYS 58 HB2 0.16 -0.12 0.13 -0.04 1.87 2.00 2j6rA1 LYS 58 HB3 0.12 0.04 -0.06 -0.04 1.79 1.85 2j6rA1 LYS 58 HG2 0.13 0.06 -0.35 -0.04 1.46 1.27 2j6rA1 LYS 58 HG3 0.15 -0.06 -0.09 -0.04 1.46 1.42 2j6rA1 PRO 59 HA 0.05 -0.01 0.57 -0.51 4.44 4.55 2j6rA1 PRO 59 HB2 0.05 -0.03 -0.12 -0.04 2.28 2.13 2j6rA1 PRO 59 HB3 0.20 0.23 0.11 -0.04 2.02 2.52 2j6rA1 PRO 59 HG2 0.04 -0.03 0.10 -0.04 2.03 2.11 2j6rA1 PRO 59 HG3 0.07 0.12 0.12 -0.04 2.03 2.30 2j6rA1 PRO 59 HD2 0.10 -0.00 0.25 -0.04 3.68 3.98 2j6rA1 PRO 59 HD3 0.16 0.29 0.31 -0.04 3.65 4.38 2j6rA1 ILE 60 H -0.06 0.66 0.54 -0.55 8.25 8.84 2j6rA1 ILE 60 HA 0.07 0.14 0.89 -0.75 4.18 4.53 2j6rA1 ILE 60 HB 0.03 0.00 -0.05 -0.04 1.89 1.83 2j6rA1 ILE 60 HG12 0.13 0.00 -0.08 -0.04 1.49 1.50 2j6rA1 ILE 60 HG13 0.07 0.00 -0.22 -0.04 1.21 1.03 2j6rA1 ILE 60 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.74 2j6rA1 ILE 60 HD13 0.22 -0.01 -0.20 -0.04 0.88 0.84 2j6rA1 LEU 61 H 0.05 0.40 0.29 -0.55 8.37 8.57 2j6rA1 LEU 61 HA 0.08 0.20 0.79 -0.75 4.35 4.66 2j6rA1 LEU 61 HB2 0.21 0.05 -0.18 -0.04 1.64 1.68 2j6rA1 LEU 61 HB3 0.31 -0.07 -0.01 -0.04 1.64 1.82 2j6rA1 LEU 61 HG 0.22 -0.02 -0.52 -0.04 1.64 1.28 2j6rA1 LEU 61 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.90 2j6rA1 LEU 61 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2j6rA1 LEU 62 H 0.00 0.27 0.12 -0.55 8.37 8.22 2j6rA1 LEU 62 HA 0.18 0.26 0.93 -0.75 4.35 4.96 2j6rA1 LEU 62 HB2 -0.10 -0.00 -0.01 -0.04 1.64 1.48 2j6rA1 LEU 62 HB3 0.38 0.02 0.01 -0.04 1.64 2.00 2j6rA1 LEU 62 HG -0.01 -0.10 -0.31 -0.04 1.64 1.18 2j6rA1 LEU 62 HD13 -0.03 0.06 -0.18 -0.04 0.93 0.75 2j6rA1 LEU 62 HD23 0.13 0.02 -0.13 -0.04 0.89 0.87 2j6rA1 GLY 63 H 0.27 0.57 0.35 -0.55 8.43 9.07 2j6rA1 GLY 63 HA2 0.35 0.20 0.67 -0.51 4.01 4.72 2j6rA1 GLY 63 HA3 0.24 -0.01 0.32 -0.51 4.01 4.05 2j6rA1 ARG 64 H 0.14 0.35 0.18 -0.55 8.46 8.57 2j6rA1 ARG 64 HA 0.11 0.15 0.65 -0.75 4.34 4.50 2j6rA1 ARG 64 HB2 -0.16 0.06 0.16 -0.04 1.90 1.92 2j6rA1 ARG 64 HB3 -0.20 -0.03 0.01 -0.04 1.80 1.54 2j6rA1 ARG 64 HG2 -0.74 -0.08 -0.10 -0.04 1.67 0.71 2j6rA1 ARG 64 HG3 -0.41 0.11 -0.31 -0.04 1.67 1.02 2j6rA1 ARG 64 HD2 -0.58 -0.04 -0.07 -0.04 3.22 2.50 2j6rA1 ARG 64 HD3 -1.66 0.01 -0.11 -0.04 3.22 1.42 2j6rA1 THR 65 H 0.10 0.46 0.29 -0.55 8.28 8.58 2j6rA1 THR 65 HA 0.12 0.07 0.73 -0.75 4.39 4.57 2j6rA1 THR 65 HB 0.18 0.30 0.11 -0.04 4.32 4.87 2j6rA1 THR 65 HG23 0.24 0.03 0.10 -0.04 1.22 1.55 2j6rA1 LYS 66 H -0.00 0.12 0.19 -0.55 8.42 8.18 2j6rA1 LYS 66 HA -0.10 0.13 0.60 -0.75 4.32 4.20 2j6rA1 LYS 66 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.85 2j6rA1 LYS 66 HB3 -0.05 0.01 0.03 -0.04 1.79 1.73 2j6rA1 LYS 66 HG2 -0.07 0.06 -0.01 -0.04 1.46 1.39 2j6rA1 LYS 66 HG3 -0.03 0.01 0.07 -0.04 1.46 1.46 2j6rA1 LYS 66 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 2j6rA1 LYS 66 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2j6rA1 LYS 66 HE2 -0.07 -0.01 0.04 -0.04 2.99 2.91 2j6rA1 LYS 66 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2j6rA1 GLU 67 H 0.03 0.20 0.07 -0.55 8.60 8.35 2j6rA1 GLU 67 HA 0.01 0.13 0.46 -0.75 4.29 4.14 2j6rA1 ALA 68 H 0.04 0.20 0.05 -0.55 8.40 8.14 2j6rA1 ALA 68 HA 0.08 0.25 0.60 -0.75 4.34 4.51 2j6rA1 ALA 68 HB3 0.00 -0.03 -0.25 -0.04 1.41 1.09 2j6rA1 PHE 69 H -0.09 0.54 0.42 -0.55 8.34 8.66 2j6rA1 PHE 69 HA -0.01 0.10 0.52 -0.75 4.62 4.47 2j6rA1 PHE 69 HB2 -0.01 0.01 0.14 -0.04 3.15 3.25 2j6rA1 PHE 69 HB3 -0.02 0.08 -0.29 -0.04 3.06 2.79 2j6rA1 PHE 69 HD2 -0.01 0.14 -0.16 -0.04 7.28 7.21 2j6rA1 PHE 69 HE2 -0.02 -0.06 -0.07 -0.04 7.38 7.20 2j6rA1 PHE 69 HZ -0.03 0.21 0.06 -0.04 7.32 7.51 2j6rA1 ALA 70 H 0.14 0.28 0.27 -0.55 8.40 8.54 2j6rA1 ALA 70 HA -0.23 0.22 0.65 -0.75 4.34 4.23 2j6rA1 ALA 70 HB3 0.06 -0.03 0.16 -0.04 1.41 1.55 2j6rA1 THR 71 H -0.00 0.64 0.20 -0.55 8.28 8.57 2j6rA1 THR 71 HA 0.09 0.10 0.57 -0.75 4.39 4.39 2j6rA1 THR 71 HB 0.36 0.02 -0.34 -0.04 4.32 4.31 2j6rA1 THR 71 HG23 0.19 0.04 -0.25 -0.04 1.22 1.16 2j6rA1 PRO 72 HA -0.01 -0.06 0.47 -0.51 4.44 4.33 2j6rA1 PRO 72 HB2 0.02 0.26 0.01 -0.04 2.28 2.53 2j6rA1 PRO 72 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 2j6rA1 PRO 72 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2j6rA1 PRO 72 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2j6rA1 PRO 72 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 2j6rA1 PRO 72 HD3 0.04 0.15 0.17 -0.04 3.65 3.96 2j6rA1 VAL 73 H -0.02 0.03 0.15 -0.55 8.24 7.86 2j6rA1 VAL 73 HA 0.01 0.17 0.35 -0.75 4.13 3.90 2j6rA1 VAL 73 HB -0.01 -0.07 0.13 -0.04 2.12 2.13 2j6rA1 VAL 73 HG13 -0.07 0.00 -0.04 -0.04 0.97 0.82 2j6rA1 VAL 73 HG23 -0.11 0.02 0.09 -0.04 0.95 0.90 2j6rA1 THR 74 H 0.04 0.00 -0.12 -0.55 8.28 7.65 2j6rA1 THR 74 HA 0.08 0.16 0.77 -0.75 4.39 4.66 2j6rA1 THR 74 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 2j6rA1 THR 74 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2j6rA1 GLY 75 H 0.02 0.41 0.22 -0.55 8.43 8.54 2j6rA1 GLY 75 HA2 0.01 0.01 0.32 -0.51 4.01 3.83 2j6rA1 GLY 75 HA3 0.02 0.08 0.41 -0.51 4.01 4.01 2j6rA1 GLY 76 H -0.01 0.12 0.13 -0.55 8.43 8.13 2j6rA1 GLY 76 HA2 -0.02 0.22 0.70 -0.51 4.01 4.41 2j6rA1 GLY 76 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 2j6rA1 VAL 77 H -0.02 0.02 -0.17 -0.55 8.24 7.53 2j6rA1 VAL 77 HA -0.11 0.08 0.51 -0.75 4.13 3.85 2j6rA1 VAL 77 HB -0.00 0.04 -0.06 -0.04 2.12 2.06 2j6rA1 VAL 77 HG13 -0.15 0.01 -0.27 -0.04 0.97 0.52 2j6rA1 VAL 77 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 2j6rA1 ASP 78 H -0.26 0.13 0.05 -0.55 8.40 7.77 2j6rA1 ASP 78 HA -0.36 0.10 0.51 -0.75 4.63 4.12 2j6rA1 ASP 78 HB2 -0.58 -0.02 0.17 -0.04 2.71 2.24 2j6rA1 ASP 78 HB3 -1.96 0.03 -0.01 -0.04 2.70 0.72 2j6rA1 GLY 79 H 0.03 0.40 -0.12 -0.55 8.43 8.19 2j6rA1 GLY 79 HA2 0.27 0.07 0.26 -0.51 4.01 4.10 2j6rA1 GLY 79 HA3 0.14 0.10 0.10 -0.51 4.01 3.84 2j6rA1 ILE 80 H 0.14 0.11 -0.02 -0.55 8.25 7.93 2j6rA1 ILE 80 HA -0.01 0.18 0.61 -0.75 4.18 4.20 2j6rA1 ILE 80 HB 0.02 -0.12 0.16 -0.04 1.89 1.91 2j6rA1 ILE 80 HG12 -0.09 0.03 -0.20 -0.04 1.49 1.19 2j6rA1 ILE 80 HG13 0.00 -0.07 -0.20 -0.04 1.21 0.91 2j6rA1 ILE 80 HG23 -0.06 -0.01 -0.40 -0.04 0.93 0.41 2j6rA1 ILE 80 HD13 -0.23 0.01 0.06 -0.04 0.88 0.68 2j6rA1 PRO 81 HA -0.30 0.25 0.57 -0.51 4.44 4.46 2j6rA1 PRO 81 HB2 0.04 -0.15 0.01 -0.04 2.28 2.14 2j6rA1 PRO 81 HB3 -0.02 0.12 0.00 -0.04 2.02 2.09 2j6rA1 PRO 81 HG2 -0.02 0.00 -0.04 -0.04 2.03 1.93 2j6rA1 PRO 81 HG3 0.29 0.11 -0.09 -0.04 2.03 2.30 2j6rA1 PRO 81 HD2 -0.30 -0.11 0.23 -0.04 3.68 3.46 2j6rA1 PRO 81 HD3 0.01 0.44 0.19 -0.04 3.65 4.25 2j6rA1 HIS 82 H -0.22 0.81 0.38 -0.55 8.41 8.84 2j6rA1 HIS 82 HA 0.01 0.19 0.79 -0.75 4.63 4.86 2j6rA1 HIS 82 HB2 -0.07 -0.10 -0.05 -0.04 3.26 3.01 2j6rA1 HIS 82 HB3 -0.01 0.03 -0.10 -0.04 3.20 3.08 2j6rA1 HIS 82 HD2 0.12 0.17 -0.14 -0.04 6.97 7.07 2j6rA1 HIS 82 HE1 0.23 -0.10 -0.05 -0.04 7.75 7.79 2j6rA1 ILE 83 H -0.08 0.81 0.11 -0.55 8.25 8.55 2j6rA1 ILE 83 HA -0.25 0.19 0.87 -0.75 4.18 4.23 2j6rA1 ILE 83 HB -0.31 -0.03 -0.16 -0.04 1.89 1.35 2j6rA1 ILE 83 HG12 -0.28 0.04 -0.20 -0.04 1.49 1.01 2j6rA1 ILE 83 HG13 -0.13 -0.11 -0.45 -0.04 1.21 0.48 2j6rA1 ILE 83 HG23 -0.88 -0.00 -0.31 -0.04 0.93 -0.31 2j6rA1 ILE 83 HD13 -0.65 0.02 -0.17 -0.04 0.88 0.03 2j6rA1 ALA 84 H -0.28 0.65 0.26 -0.55 8.40 8.48 2j6rA1 ALA 84 HA -0.23 0.12 0.93 -0.75 4.34 4.41 2j6rA1 ALA 84 HB3 -0.11 -0.00 0.04 -0.04 1.41 1.30 2j6rA1 PHE 85 H -0.03 0.23 0.23 -0.55 8.34 8.21 2j6rA1 PHE 85 HA -0.09 0.39 1.11 -0.75 4.62 5.27 2j6rA1 PHE 85 HB2 -0.14 0.22 0.18 -0.04 3.15 3.37 2j6rA1 PHE 85 HB3 -0.18 -0.02 -0.02 -0.04 3.06 2.81 2j6rA1 PHE 85 HD2 -0.16 0.07 -0.05 -0.04 7.28 7.09 2j6rA1 PHE 85 HE2 -0.11 0.10 -0.13 -0.04 7.38 7.19 2j6rA1 PHE 85 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.07 2j6rA1 THR 86 H 0.07 0.68 0.32 -0.55 8.28 8.79 2j6rA1 THR 86 HA 0.03 0.21 0.90 -0.75 4.39 4.77 2j6rA1 THR 86 HB -0.00 -0.09 -0.13 -0.04 4.32 4.06 2j6rA1 THR 86 HG23 -0.01 -0.02 -0.40 -0.04 1.22 0.75 2j6rA1 ASP 87 H -0.01 0.48 0.18 -0.55 8.40 8.52 2j6rA1 ASP 87 HA 0.07 0.38 0.82 -0.75 4.63 5.14 2j6rA1 ASP 87 HB2 -0.01 -0.01 0.29 -0.04 2.71 2.94 2j6rA1 ASP 87 HB3 0.02 0.09 0.14 -0.04 2.70 2.91 2j6rA1 TYR 88 H 0.13 0.26 0.20 -0.55 8.29 8.32 2j6rA1 TYR 88 HA 0.02 0.13 0.37 -0.75 4.56 4.32 2j6rA1 TYR 88 HB2 0.02 0.01 0.13 -0.04 3.06 3.17 2j6rA1 TYR 88 HB3 0.03 0.06 0.15 -0.04 2.98 3.19 2j6rA1 TYR 88 HD2 0.04 0.08 -0.05 -0.04 7.15 7.18 2j6rA1 TYR 88 HE2 0.04 0.00 -0.24 -0.04 6.85 6.60 2j6rA1 GLU 89 H -0.31 -0.02 -0.39 -0.55 8.60 7.33 2j6rA1 GLU 89 HA -0.08 0.24 0.75 -0.75 4.29 4.44 2j6rA1 GLU 89 HB2 -0.25 -0.08 0.03 -0.04 2.09 1.75 2j6rA1 GLU 89 HB3 -0.14 0.04 0.14 -0.04 1.99 1.98 2j6rA1 GLU 89 HG2 -0.31 0.09 -0.05 -0.04 2.34 2.03 2j6rA1 GLU 89 HG3 -1.24 -0.07 -0.08 -0.04 2.34 0.91 2j6rA1 GLY 90 H -0.04 0.47 -0.29 -0.55 8.43 8.01 2j6rA1 GLY 90 HA2 -0.02 0.08 0.22 -0.51 4.01 3.78 2j6rA1 GLY 90 HA3 -0.02 0.11 0.46 -0.51 4.01 4.05 2j6rA1 ALA 91 H -0.07 -0.07 -0.28 -0.55 8.40 7.43 2j6rA1 ALA 91 HA -0.03 0.14 0.69 -0.75 4.34 4.39 2j6rA1 ALA 91 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37 2j6rA1 SER 92 H -0.02 0.08 0.18 -0.55 8.46 8.16 2j6rA1 SER 92 HA 0.00 0.22 0.55 -0.75 4.49 4.51 2j6rA1 SER 92 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 2j6rA1 SER 92 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 2j6rA1 VAL 93 H 0.04 0.78 0.32 -0.55 8.24 8.84 2j6rA1 VAL 93 HA 0.01 0.15 0.87 -0.75 4.13 4.41 2j6rA1 VAL 93 HB 0.01 -0.05 -0.20 -0.04 2.12 1.84 2j6rA1 VAL 93 HG13 -0.08 0.03 -0.18 -0.04 0.97 0.69 2j6rA1 VAL 93 HG23 0.03 0.03 -0.18 -0.04 0.95 0.78 2j6rA1 VAL 94 H -0.02 0.20 0.17 -0.55 8.24 8.04 2j6rA1 VAL 94 HA -0.03 0.21 1.03 -0.75 4.13 4.58 2j6rA1 VAL 94 HB -0.06 -0.04 0.07 -0.04 2.12 2.06 2j6rA1 VAL 94 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.68 2j6rA1 VAL 94 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.70 2j6rA1 LEU 95 H -0.10 0.24 0.17 -0.55 8.37 8.13 2j6rA1 LEU 95 HA -0.16 0.18 0.75 -0.75 4.35 4.37 2j6rA1 LEU 95 HB2 -0.27 0.04 0.09 -0.04 1.64 1.45 2j6rA1 LEU 95 HB3 -0.13 -0.01 0.10 -0.04 1.64 1.56 2j6rA1 LEU 95 HG -0.21 -0.02 -0.21 -0.04 1.64 1.16 2j6rA1 LEU 95 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.64 2j6rA1 LEU 95 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 2j6rA1 ARG 96 H -0.35 0.74 0.38 -0.55 8.46 8.68 2j6rA1 ARG 96 HA -0.17 0.11 0.96 -0.75 4.34 4.48 2j6rA1 ARG 96 HB2 -1.25 -0.01 0.06 -0.04 1.90 0.66 2j6rA1 ARG 96 HB3 -0.30 0.12 0.02 -0.04 1.80 1.60 2j6rA1 ARG 96 HG2 -0.17 -0.00 -0.19 -0.04 1.67 1.26 2j6rA1 ARG 96 HG3 -0.32 0.11 -0.25 -0.04 1.67 1.18 2j6rA1 ARG 96 HD2 -0.25 -0.03 -0.04 -0.04 3.22 2.86 2j6rA1 ARG 96 HD3 -0.06 -0.00 -0.03 -0.04 3.22 3.09 2j6rA1 ASN 97 H -0.04 0.09 0.13 -0.55 8.53 8.16 2j6rA1 ASN 97 HA 0.11 0.23 0.68 -0.75 4.76 5.04 2j6rA1 ASN 97 HB2 0.04 -0.02 0.07 -0.04 2.88 2.93 2j6rA1 ASN 97 HB3 0.08 0.10 -0.04 -0.04 2.79 2.89 2j6rA1 ASN 97 HD21 0.35 -0.11 -0.18 -0.04 7.03 7.06 2j6rA1 ASN 97 HD22 0.22 0.41 0.13 -0.04 7.74 8.46 2j6rA1 ASN 98 H 0.14 0.12 -0.02 -0.55 8.53 8.23 2j6rA1 ASN 98 HA 0.36 0.23 0.42 -0.75 4.76 5.01 2j6rA1 ASN 98 HB2 0.05 0.01 0.02 -0.04 2.88 2.92 2j6rA1 ASN 98 HB3 0.16 0.04 -0.09 -0.04 2.79 2.87 2j6rA1 ASN 98 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.04 2j6rA1 ASN 98 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2j6rA1 LYS 104 HA 0.00 0.03 0.05 -0.75 4.32 3.65 2j6rA1 LYS 104 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 2j6rA1 LYS 104 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2j6rA1 LYS 104 HG2 0.00 0.06 0.00 -0.04 1.46 1.49 2j6rA1 LYS 104 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 2j6rA1 LYS 105 H -0.00 0.14 0.20 -0.55 8.42 8.20 2j6rA1 LYS 105 HA -0.02 0.16 0.85 -0.75 4.32 4.55 2j6rA1 LYS 105 HB2 0.00 -0.04 0.12 -0.04 1.87 1.90 2j6rA1 LYS 105 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.88 2j6rA1 LYS 105 HG2 -0.00 0.02 -0.11 -0.04 1.46 1.33 2j6rA1 LYS 105 HG3 0.00 0.08 -0.05 -0.04 1.46 1.45 2j6rA1 GLY 106 H -0.08 0.66 0.09 -0.55 8.43 8.55 2j6rA1 GLY 106 HA2 -0.50 -0.00 0.28 -0.51 4.01 3.27 2j6rA1 GLY 106 HA3 -0.47 0.10 0.56 -0.51 4.01 3.69 2j6rA1 LEU 107 H 0.01 -0.02 -0.15 -0.55 8.37 7.66 2j6rA1 LEU 107 HA 0.08 0.28 1.01 -0.75 4.35 4.97 2j6rA1 LEU 107 HB2 0.07 -0.11 0.11 -0.04 1.64 1.67 2j6rA1 LEU 107 HB3 0.08 0.07 0.13 -0.04 1.64 1.87 2j6rA1 LEU 107 HG 0.02 -0.08 -0.07 -0.04 1.64 1.46 2j6rA1 LEU 107 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2j6rA1 LEU 107 HD23 0.04 0.03 -0.00 -0.04 0.89 0.91 2j6rA1 ALA 108 H 0.16 0.75 0.35 -0.55 8.40 9.12 2j6rA1 ALA 108 HA 0.15 0.20 0.70 -0.75 4.34 4.64 2j6rA1 ALA 108 HB3 0.11 -0.02 -0.20 -0.04 1.41 1.26 2j6rA1 TYR 109 H -0.12 0.59 0.36 -0.55 8.29 8.56 2j6rA1 TYR 109 HA -0.07 0.31 0.64 -0.75 4.56 4.68 2j6rA1 TYR 109 HB2 -0.11 0.04 0.05 -0.04 3.06 3.00 2j6rA1 TYR 109 HB3 -0.04 -0.03 -0.01 -0.04 2.98 2.85 2j6rA1 TYR 109 HD2 -0.03 -0.02 -0.30 -0.04 7.15 6.76 2j6rA1 TYR 109 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.70 2j6rA1 PHE 110 H -0.31 0.50 0.34 -0.55 8.34 8.32 2j6rA1 PHE 110 HA -0.19 0.22 0.63 -0.75 4.62 4.53 2j6rA1 PHE 110 HB2 -0.17 0.00 -0.01 -0.04 3.15 2.94 2j6rA1 PHE 110 HB3 -0.26 0.02 -0.05 -0.04 3.06 2.74 2j6rA1 PHE 110 HD2 -0.12 0.00 -0.29 -0.04 7.28 6.82 2j6rA1 PHE 110 HE2 -0.05 0.02 -0.17 -0.04 7.38 7.14 2j6rA1 PHE 110 HZ -0.02 0.01 -0.12 -0.04 7.32 7.15 2j6rA1 VAL 111 H 0.12 0.24 0.23 -0.55 8.24 8.28 2j6rA1 VAL 111 HA 0.04 0.38 1.14 -0.75 4.13 4.94 2j6rA1 VAL 111 HB 0.09 -0.03 0.13 -0.04 2.12 2.27 2j6rA1 VAL 111 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 2j6rA1 VAL 111 HG23 0.18 -0.01 -0.10 -0.04 0.95 0.98 2j6rA1 LEU 112 H 0.07 0.61 0.39 -0.55 8.37 8.89 2j6rA1 LEU 112 HA 0.07 0.13 0.69 -0.75 4.35 4.49 2j6rA1 LEU 112 HB2 0.12 -0.02 0.15 -0.04 1.64 1.85 2j6rA1 LEU 112 HB3 0.19 0.02 -0.20 -0.04 1.64 1.60 2j6rA1 LEU 112 HG 0.19 0.07 -0.15 -0.04 1.64 1.70 2j6rA1 LEU 112 HD13 0.24 0.06 -0.19 -0.04 0.93 1.00 2j6rA1 LEU 112 HD23 0.22 -0.00 -0.07 -0.04 0.89 0.99 2j6rA1 PRO 113 HA 0.07 0.14 0.85 -0.51 4.44 4.99 2j6rA1 PRO 113 HB2 0.17 0.05 0.04 -0.04 2.28 2.49 2j6rA1 PRO 113 HB3 0.02 0.02 0.18 -0.04 2.02 2.21 2j6rA1 PRO 113 HG2 -0.06 -0.05 0.16 -0.04 2.03 2.04 2j6rA1 PRO 113 HG3 -0.19 0.00 0.12 -0.04 2.03 1.92 2j6rA1 PRO 113 HD2 0.03 0.09 0.31 -0.04 3.68 4.07 2j6rA1 PRO 113 HD3 -0.00 0.15 0.19 -0.04 3.65 3.96 2j6rA1 MET 114 H 0.10 0.50 0.30 -0.55 8.47 8.83 2j6rA1 MET 114 HA 0.21 0.42 1.07 -0.75 4.52 5.47 2j6rA1 MET 114 HB2 0.25 -0.08 -0.12 -0.04 2.15 2.16 2j6rA1 MET 114 HB3 0.22 0.03 -0.26 -0.04 2.03 1.98 2j6rA1 MET 114 HG2 -0.09 -0.01 -0.49 -0.04 2.63 2.00 2j6rA1 MET 114 HG3 -0.03 -0.17 -0.23 -0.04 2.56 2.09 2j6rA1 MET 114 HE3 -1.24 0.03 -0.40 -0.04 2.10 0.46 2j6rA1 LYS 115 H -0.00 0.68 0.40 -0.55 8.42 8.95 2j6rA1 LYS 115 HA 0.06 0.19 1.00 -0.75 4.32 4.81 2j6rA1 LYS 115 HB2 -0.15 -0.08 -0.20 -0.04 1.87 1.40 2j6rA1 LYS 115 HB3 -0.33 -0.01 -0.27 -0.04 1.79 1.13 2j6rA1 LYS 115 HG2 -0.61 0.09 0.11 -0.04 1.46 1.01 2j6rA1 LYS 115 HG3 -0.24 -0.01 -0.07 -0.04 1.46 1.10 2j6rA1 LYS 115 HD2 -0.33 0.00 -0.06 -0.04 1.69 1.27 2j6rA1 LYS 115 HD3 -1.20 0.02 -0.07 -0.04 1.68 0.39 2j6rA1 LYS 115 HE2 -0.68 -0.03 -0.01 -0.04 2.99 2.23 2j6rA1 LYS 115 HE3 -0.32 -0.03 -0.04 -0.04 2.99 2.56 2j6rA1 ASN 116 H 0.05 0.44 0.23 -0.55 8.53 8.71 2j6rA1 ASN 116 HA 0.12 0.43 0.77 -0.75 4.76 5.32 2j6rA1 ASN 116 HB2 0.08 -0.11 0.30 -0.04 2.88 3.12 2j6rA1 ASN 116 HB3 0.14 0.11 0.15 -0.04 2.79 3.14 2j6rA1 ASN 116 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 2j6rA1 ASN 116 HD22 0.07 0.08 0.05 -0.04 7.74 7.90 2j6rA1 ALA 117 H 0.04 0.15 0.20 -0.55 8.40 8.24 2j6rA1 ALA 117 HA -0.02 0.16 0.27 -0.75 4.34 3.99 2j6rA1 ALA 117 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 2j6rA1 GLU 118 H 0.02 -0.02 -0.28 -0.55 8.60 7.77 2j6rA1 GLU 118 HA 0.00 0.19 0.57 -0.75 4.29 4.30 2j6rA1 GLU 118 HB2 0.02 -0.08 0.03 -0.04 2.09 2.02 2j6rA1 GLU 118 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 2j6rA1 GLU 118 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 2j6rA1 GLU 118 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 2j6rA1 GLY 119 H -0.01 0.33 -0.39 -0.55 8.43 7.82 2j6rA1 GLY 119 HA2 -0.08 0.09 0.19 -0.51 4.01 3.69 2j6rA1 GLY 119 HA3 -0.01 0.13 0.37 -0.51 4.01 3.99 2j6rA1 THR 120 H 0.03 -0.08 -0.21 -0.55 8.28 7.46 2j6rA1 THR 120 HA 0.07 0.13 0.56 -0.75 4.39 4.40 2j6rA1 THR 120 HB 0.06 -0.12 0.03 -0.04 4.32 4.24 2j6rA1 THR 120 HG23 0.06 0.08 -0.07 -0.04 1.22 1.25 2j6rA1 LYS 121 H 0.11 0.14 0.20 -0.55 8.42 8.33 2j6rA1 LYS 121 HA 0.17 0.19 0.66 -0.75 4.32 4.59 2j6rA1 LYS 121 HB2 0.18 0.01 0.15 -0.04 1.87 2.18 2j6rA1 LYS 121 HB3 0.09 -0.03 0.17 -0.04 1.79 1.99 2j6rA1 LYS 121 HG2 0.08 -0.07 0.00 -0.04 1.46 1.44 2j6rA1 LYS 121 HG3 0.17 0.10 0.17 -0.04 1.46 1.85 2j6rA1 LYS 121 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 2j6rA1 LYS 121 HD3 0.04 0.01 0.06 -0.04 1.68 1.75 2j6rA1 LYS 121 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2j6rA1 LYS 121 HE3 0.06 0.01 0.04 -0.04 2.99 3.06 2j6rA1 VAL 122 H 0.11 0.67 0.48 -0.55 8.24 8.95 2j6rA1 VAL 122 HA 0.11 0.20 1.02 -0.75 4.13 4.71 2j6rA1 VAL 122 HB 0.31 -0.03 0.12 -0.04 2.12 2.48 2j6rA1 VAL 122 HG13 0.14 0.04 -0.15 -0.04 0.97 0.96 2j6rA1 VAL 122 HG23 0.20 0.01 -0.23 -0.04 0.95 0.89 2j6rA1 GLY 123 H 0.04 0.30 0.32 -0.55 8.43 8.54 2j6rA1 GLY 123 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 2j6rA1 GLY 123 HA3 -0.13 0.32 0.92 -0.51 4.01 4.60 2j6rA1 SER 124 H -0.15 0.63 0.36 -0.55 8.46 8.75 2j6rA1 SER 124 HA -0.02 0.11 1.04 -0.75 4.49 4.87 2j6rA1 SER 124 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 2j6rA1 SER 124 HB3 -0.02 -0.02 -0.14 -0.04 3.93 3.71 2j6rA1 VAL 125 H -0.00 0.75 0.38 -0.55 8.24 8.82 2j6rA1 VAL 125 HA -0.16 0.28 1.15 -0.75 4.13 4.65 2j6rA1 VAL 125 HB 0.08 0.05 0.05 -0.04 2.12 2.26 2j6rA1 VAL 125 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.61 2j6rA1 VAL 125 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.66 2j6rA1 LYS 126 H -0.12 0.77 0.36 -0.55 8.42 8.87 2j6rA1 LYS 126 HA -0.09 0.31 1.14 -0.75 4.32 4.92 2j6rA1 LYS 126 HB2 -0.08 -0.03 0.03 -0.04 1.87 1.76 2j6rA1 LYS 126 HB3 -0.12 -0.03 0.17 -0.04 1.79 1.77 2j6rA1 LYS 126 HG2 -0.11 -0.02 -0.33 -0.04 1.46 0.95 2j6rA1 LYS 126 HG3 0.05 0.05 -0.08 -0.04 1.46 1.45 2j6rA1 LYS 126 HD2 -0.67 -0.01 -0.11 -0.04 1.69 0.86 2j6rA1 LYS 126 HD3 -0.26 -0.01 -0.07 -0.04 1.68 1.30 2j6rA1 LYS 126 HE2 -0.18 -0.01 -0.06 -0.04 2.99 2.70 2j6rA1 LYS 126 HE3 -0.18 -0.01 -0.10 -0.04 2.99 2.66 2j6rA1 VAL 127 H -0.42 0.73 0.34 -0.55 8.24 8.34 2j6rA1 VAL 127 HA -0.20 0.14 1.11 -0.75 4.13 4.43 2j6rA1 VAL 127 HB -1.74 -0.06 0.11 -0.04 2.12 0.38 2j6rA1 VAL 127 HG13 -0.14 0.01 -0.23 -0.04 0.97 0.57 2j6rA1 VAL 127 HG23 -0.22 0.00 -0.12 -0.04 0.95 0.58 2j6rA1 ASN 128 H -0.09 0.64 0.37 -0.55 8.53 8.90 2j6rA1 ASN 128 HA 0.02 0.16 1.03 -0.75 4.76 5.21 2j6rA1 ASN 128 HB2 -0.02 0.02 0.33 -0.04 2.88 3.17 2j6rA1 ASN 128 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 2j6rA1 ASN 128 HD21 -0.09 -0.04 -0.05 -0.04 7.03 6.81 2j6rA1 ASN 128 HD22 -0.06 0.05 0.06 -0.04 7.74 7.75 2j6rA1 ALA 129 H 0.08 0.81 0.44 -0.55 8.40 9.19 2j6rA1 ALA 129 HA 0.06 0.13 0.95 -0.75 4.34 4.73 2j6rA1 ALA 129 HB3 0.10 -0.00 -0.18 -0.04 1.41 1.29 2j6rA1 SER 130 H -0.02 0.74 0.44 -0.55 8.46 9.07 2j6rA1 SER 130 HA 0.06 0.28 1.04 -0.75 4.49 5.11 2j6rA1 SER 130 HB2 0.11 -0.05 0.05 -0.04 3.95 4.01 2j6rA1 SER 130 HB3 0.09 0.07 0.03 -0.04 3.93 4.07 2j6rA1 TYR 131 H -0.19 0.74 0.39 -0.55 8.29 8.68 2j6rA1 TYR 131 HA -0.22 0.31 1.13 -0.75 4.56 5.02 2j6rA1 TYR 131 HB2 -0.13 0.10 0.16 -0.04 3.06 3.14 2j6rA1 TYR 131 HB3 -0.05 -0.08 -0.13 -0.04 2.98 2.68 2j6rA1 TYR 131 HD2 0.03 -0.03 -0.27 -0.04 7.15 6.85 2j6rA1 TYR 131 HE2 0.07 0.09 -0.27 -0.04 6.85 6.70 2j6rA1 ALA 132 H -0.22 0.67 0.41 -0.55 8.40 8.72 2j6rA1 ALA 132 HA -0.08 0.05 0.64 -0.75 4.34 4.19 2j6rA1 ALA 132 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 2j6rA1 GLY 133 H 0.10 0.23 0.29 -0.55 8.43 8.51 2j6rA1 GLY 133 HA2 -0.02 0.33 0.94 -0.51 4.01 4.75 2j6rA1 GLY 133 HA3 0.22 0.04 0.38 -0.51 4.01 4.14 2j6rA1 VAL 134 H 0.15 0.65 0.35 -0.55 8.24 8.84 2j6rA1 VAL 134 HA 0.12 0.32 1.02 -0.75 4.13 4.84 2j6rA1 VAL 134 HB 0.06 -0.05 -0.37 -0.04 2.12 1.72 2j6rA1 VAL 134 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 2j6rA1 VAL 134 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 2j6rA1 LEU 135 H 0.09 0.54 0.36 -0.55 8.37 8.80 2j6rA1 LEU 135 HA 0.08 0.19 0.68 -0.75 4.35 4.54 2j6rA1 LEU 135 HB2 0.02 0.19 0.15 -0.04 1.64 1.96 2j6rA1 LEU 135 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.64 2j6rA1 LEU 135 HG 0.05 -0.05 -0.08 -0.04 1.64 1.53 2j6rA1 LEU 135 HD13 -0.03 0.00 -0.49 -0.04 0.93 0.38 2j6rA1 LEU 135 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 2j6rA1 GLY 136 H 0.01 0.64 0.38 -0.55 8.43 8.92 2j6rA1 GLY 136 HA2 -0.02 0.38 1.01 -0.51 4.01 4.87 2j6rA1 GLY 136 HA3 -0.02 -0.03 0.36 -0.51 4.01 3.82 2j6rA1 ARG 137 H -0.06 0.40 0.38 -0.55 8.46 8.63 2j6rA1 ARG 137 HA -0.13 0.39 0.99 -0.75 4.34 4.84 2j6rA1 ARG 137 HB2 -0.13 0.02 -0.19 -0.04 1.90 1.56 2j6rA1 ARG 137 HB3 -0.14 -0.09 0.05 -0.04 1.80 1.58 2j6rA1 ARG 137 HG2 -0.30 -0.07 -0.18 -0.04 1.67 1.08 2j6rA1 ARG 137 HG3 -0.41 0.15 -0.04 -0.04 1.67 1.33 2j6rA1 ARG 137 HD2 -0.79 -0.03 -0.12 -0.04 3.22 2.24 2j6rA1 ARG 137 HD3 -0.19 0.01 -0.12 -0.04 3.22 2.88 2j6rA1 GLY 138 H -0.16 0.54 0.32 -0.55 8.43 8.59 2j6rA1 GLY 138 HA2 -0.09 0.03 0.81 -0.51 4.01 4.26 2j6rA1 GLY 138 HA3 -0.07 0.11 0.25 -0.51 4.01 3.78 2j6rA1 GLY 139 H -0.08 0.14 0.10 -0.55 8.43 8.04 2j6rA1 GLY 139 HA2 -0.09 0.19 0.57 -0.51 4.01 4.17 2j6rA1 GLY 139 HA3 -0.07 -0.07 0.32 -0.51 4.01 3.67 2j6rA1 VAL 140 H -0.04 0.12 0.10 -0.55 8.24 7.88 2j6rA1 VAL 140 HA -0.03 0.25 0.71 -0.75 4.13 4.31 2j6rA1 VAL 140 HB -0.01 0.03 0.13 -0.04 2.12 2.23 2j6rA1 VAL 140 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 2j6rA1 VAL 140 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 2j6rA1 THR 141 H -0.03 -0.11 -0.05 -0.55 8.28 7.54 2j6rA1 THR 141 HA -0.02 0.33 1.05 -0.75 4.39 5.00 2j6rA1 THR 141 HB -0.01 0.03 0.04 -0.04 4.32 4.34 2j6rA1 THR 141 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 2j6rA1 SER 142 H -0.03 -0.07 0.02 -0.55 8.46 7.83 2j6rA1 SER 142 HA -0.02 0.19 0.67 -0.75 4.49 4.58 2j6rA1 SER 142 HB2 -0.02 0.02 0.06 -0.04 3.95 3.96 2j6rA1 SER 142 HB3 -0.03 0.04 0.12 -0.04 3.93 4.01 2j6rA1 ALA 143 H -0.02 0.11 0.16 -0.55 8.40 8.11 2j6rA1 ALA 143 HA -0.02 0.54 0.69 -0.75 4.34 4.79 2j6rA1 ALA 143 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 2j6rA1 ASP 144 H -0.02 0.01 -0.18 -0.55 8.40 7.66 2j6rA1 ASP 144 HA -0.02 0.20 0.90 -0.75 4.63 4.96 2j6rA1 ASP 144 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.67 2j6rA1 ASP 144 HB3 -0.02 0.10 -0.02 -0.04 2.70 2.72 2j6rA1 GLY 145 H -0.03 0.64 0.39 -0.55 8.43 8.88 2j6rA1 GLY 145 HA2 -0.06 0.08 0.92 -0.51 4.01 4.44 2j6rA1 GLY 145 HA3 -0.05 0.12 0.56 -0.51 4.01 4.13 2j6rA1 GLU 146 H -0.07 0.50 0.44 -0.55 8.60 8.92 2j6rA1 GLU 146 HA -0.04 0.19 1.01 -0.75 4.29 4.69 2j6rA1 GLU 146 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.95 2j6rA1 GLU 146 HB3 -0.09 0.03 -0.07 -0.04 1.99 1.83 2j6rA1 GLU 146 HG2 -0.11 0.01 -0.08 -0.04 2.34 2.12 2j6rA1 GLU 146 HG3 -0.07 0.06 -0.12 -0.04 2.34 2.18 2j6rA1 LEU 147 H -0.02 0.72 0.31 -0.55 8.37 8.84 2j6rA1 LEU 147 HA -0.00 0.35 1.06 -0.75 4.35 5.00 2j6rA1 LEU 147 HB2 -0.00 -0.01 -0.14 -0.04 1.64 1.45 2j6rA1 LEU 147 HB3 0.01 -0.13 0.04 -0.04 1.64 1.53 2j6rA1 LEU 147 HG 0.03 -0.01 -0.22 -0.04 1.64 1.41 2j6rA1 LEU 147 HD13 0.02 0.05 -0.12 -0.04 0.93 0.84 2j6rA1 LEU 147 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.58 2j6rA1 LEU 148 H 0.03 0.81 0.34 -0.55 8.37 9.01 2j6rA1 LEU 148 HA 0.09 0.13 0.88 -0.75 4.35 4.70 2j6rA1 LEU 148 HB2 0.06 -0.05 -0.04 -0.04 1.64 1.57 2j6rA1 LEU 148 HB3 0.16 0.12 -0.15 -0.04 1.64 1.73 2j6rA1 LEU 148 HG -0.07 -0.00 -0.26 -0.04 1.64 1.27 2j6rA1 LEU 148 HD13 -0.14 0.00 -0.17 -0.04 0.93 0.58 2j6rA1 LEU 148 HD23 -0.27 0.01 -0.26 -0.04 0.89 0.33 2j6rA1 SER 149 H 0.18 0.20 0.06 -0.55 8.46 8.35 2j6rA1 SER 149 HA 0.11 0.24 0.99 -0.75 4.49 5.09 2j6rA1 SER 149 HB2 0.08 -0.10 -0.24 -0.04 3.95 3.65 2j6rA1 SER 149 HB3 0.12 0.19 0.04 -0.04 3.93 4.23 2j6rA1 LEU 150 H 0.15 0.49 0.30 -0.55 8.37 8.76 2j6rA1 LEU 150 HA 0.08 0.16 1.00 -0.75 4.35 4.84 2j6rA1 LEU 150 HB2 0.25 -0.10 -0.08 -0.04 1.64 1.67 2j6rA1 LEU 150 HB3 0.13 0.20 -0.00 -0.04 1.64 1.92 2j6rA1 LEU 150 HG 0.16 -0.02 -0.47 -0.04 1.64 1.27 2j6rA1 LEU 150 HD13 0.28 -0.01 -0.30 -0.04 0.93 0.86 2j6rA1 LEU 150 HD23 0.08 -0.01 -0.37 -0.04 0.89 0.54 2j6rA1 PHE 151 H -0.26 0.47 0.24 -0.55 8.34 8.23 2j6rA1 PHE 151 HA 0.20 0.24 0.51 -0.75 4.62 4.81 2j6rA1 PHE 151 HB2 0.11 0.02 -0.01 -0.04 3.15 3.23 2j6rA1 PHE 151 HB3 0.10 -0.01 -0.04 -0.04 3.06 3.07 2j6rA1 PHE 151 HD2 0.03 -0.03 -0.32 -0.04 7.28 6.93 2j6rA1 PHE 151 HE2 -0.04 0.08 -0.23 -0.04 7.38 7.15 2j6rA1 PHE 151 HZ 0.00 0.01 -0.09 -0.04 7.32 7.19 2j6rA1 ALA 152 H 0.38 0.61 0.06 -0.55 8.40 8.91 2j6rA1 ALA 152 HA 0.10 -0.02 0.60 -0.75 4.34 4.27 2j6rA1 ALA 152 HB3 0.24 0.08 -0.24 -0.04 1.41 1.45 2j6rA1 ASP 153 H 0.21 0.10 0.08 -0.55 8.40 8.24 2j6rA1 ASP 153 HA 0.35 0.25 0.91 -0.75 4.63 5.39 2j6rA1 ASP 153 HB2 0.14 0.05 0.16 -0.04 2.71 3.01 2j6rA1 ASP 153 HB3 0.24 -0.01 -0.09 -0.04 2.70 2.80 2j6rA1 GLY 154 H -0.14 0.16 0.07 -0.55 8.43 7.97 2j6rA1 GLY 154 HA2 -0.46 0.22 0.56 -0.51 4.01 3.81 2j6rA1 GLY 154 HA3 -0.23 0.02 0.33 -0.51 4.01 3.62 2j6rA1 LEU 155 H -0.36 0.19 0.12 -0.55 8.37 7.78 2j6rA1 LEU 155 HA -0.45 0.13 0.34 -0.75 4.35 3.62 2j6rA1 LEU 155 HB2 0.05 -0.03 0.10 -0.04 1.64 1.72 2j6rA1 LEU 155 HB3 0.33 0.05 0.04 -0.04 1.64 2.02 2j6rA1 LEU 155 HG -0.14 -0.05 0.08 -0.04 1.64 1.50 2j6rA1 LEU 155 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 2j6rA1 LEU 155 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2j6rA1 SER 156 H -0.25 0.01 -0.32 -0.55 8.46 7.36 2j6rA1 SER 156 HA -0.56 0.23 0.64 -0.75 4.49 4.05 2j6rA1 SER 156 HB2 -0.39 0.01 0.17 -0.04 3.95 3.70 2j6rA1 SER 156 HB3 -0.65 0.01 0.02 -0.04 3.93 3.27 2j6rA1 SER 157 H -0.15 0.47 -0.48 -0.55 8.46 7.75 2j6rA1 SER 157 HA -0.11 0.15 0.82 -0.75 4.49 4.60 2j6rA1 SER 157 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 2j6rA1 SER 157 HB3 0.01 0.15 0.09 -0.04 3.93 4.13 2j6rA1 ILE 158 H -0.13 0.54 0.30 -0.55 8.25 8.41 2j6rA1 ILE 158 HA -0.17 0.08 0.42 -0.75 4.18 3.75 2j6rA1 ILE 158 HB -0.90 0.01 0.02 -0.04 1.89 0.98 2j6rA1 ILE 158 HG12 -0.16 -0.01 0.14 -0.04 1.49 1.41 2j6rA1 ILE 158 HG13 -0.26 0.00 -0.08 -0.04 1.21 0.84 2j6rA1 ILE 158 HG23 -0.19 0.03 -0.01 -0.04 0.93 0.72 2j6rA1 ILE 158 HD13 -0.20 -0.01 -0.13 -0.04 0.88 0.50 2j6rA1 PHE 159 H -0.13 0.36 0.22 -0.55 8.34 8.24 2j6rA1 PHE 159 HA -0.07 0.02 0.14 -0.75 4.62 3.96 2j6rA1 PHE 159 HB2 0.13 0.16 -0.01 -0.04 3.15 3.39 2j6rA1 PHE 159 HB3 -0.10 -0.05 -0.01 -0.04 3.06 2.86 2j6rA1 PHE 159 HD2 0.05 0.04 -0.19 -0.04 7.28 7.14 2j6rA1 PHE 159 HE2 0.12 0.00 -0.18 -0.04 7.38 7.28 2j6rA1 PHE 159 HZ 0.14 -0.06 -0.41 -0.04 7.32 6.95 2j6rA1 TYR 160 H 0.25 0.50 -0.17 -0.55 8.29 8.32 2j6rA1 TYR 160 HA 0.05 -0.03 0.39 -0.75 4.56 4.21 2j6rA1 TYR 160 HB2 0.04 0.25 0.11 -0.04 3.06 3.41 2j6rA1 TYR 160 HB3 -0.04 -0.02 0.10 -0.04 2.98 2.98 2j6rA1 TYR 160 HD2 -0.20 0.02 -0.25 -0.04 7.15 6.68 2j6rA1 TYR 160 HE2 -0.05 0.01 -0.21 -0.04 6.85 6.56 2j6rA1 GLY 161 H -0.39 0.12 0.13 -0.55 8.43 7.74 2j6rA1 GLY 161 HA2 -0.32 -0.04 0.44 -0.51 4.01 3.58 2j6rA1 GLY 161 HA3 -0.25 0.44 0.93 -0.51 4.01 4.62 2j6rA1 GLY 162 H -0.00 0.64 -0.09 -0.55 8.43 8.43 2j6rA1 GLY 162 HA2 0.23 0.16 0.74 -0.51 4.01 4.62 2j6rA1 GLY 162 HA3 -0.03 0.01 0.18 -0.51 4.01 3.66 2j6rA1 LEU 163 H 0.07 0.02 -0.11 -0.55 8.37 7.81 2j6rA1 LEU 163 HA -0.07 0.25 0.81 -0.75 4.35 4.58 2j6rA1 LEU 163 HB2 0.27 -0.06 -0.07 -0.04 1.64 1.75 2j6rA1 LEU 163 HB3 0.33 -0.01 -0.03 -0.04 1.64 1.89 2j6rA1 LEU 163 HG 0.44 0.02 -0.39 -0.04 1.64 1.67 2j6rA1 LEU 163 HD13 0.43 0.03 -0.34 -0.04 0.93 1.01 2j6rA1 LEU 163 HD23 0.41 0.08 -0.23 -0.04 0.89 1.11 2j6rA1 PRO 164 HA 0.01 0.02 0.41 -0.51 4.44 4.37 2j6rA1 PRO 164 HB2 -0.03 -0.06 -0.11 -0.04 2.28 2.05 2j6rA1 PRO 164 HB3 -0.08 0.12 0.08 -0.04 2.02 2.10 2j6rA1 PRO 164 HG2 -0.47 0.01 -0.19 -0.04 2.03 1.34 2j6rA1 PRO 164 HG3 -0.26 0.17 -0.31 -0.04 2.03 1.59 2j6rA1 PRO 164 HD2 -1.00 0.19 -0.11 -0.04 3.68 2.72 2j6rA1 PRO 164 HD3 -0.26 0.14 -0.32 -0.04 3.65 3.17 2j6rA1 ARG 165 H 0.07 0.14 0.20 -0.55 8.46 8.32 2j6rA1 ARG 165 HA 0.07 0.06 0.72 -0.75 4.34 4.44 2j6rA1 ARG 165 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.84 2j6rA1 ARG 165 HB3 -0.07 0.02 0.12 -0.04 1.80 1.82 2j6rA1 ARG 165 HG2 -0.30 0.06 -0.21 -0.04 1.67 1.19 2j6rA1 ARG 165 HG3 -0.81 -0.02 -0.03 -0.04 1.67 0.77 2j6rA1 ARG 165 HD2 -0.78 -0.06 -0.07 -0.04 3.22 2.26 2j6rA1 ARG 165 HD3 -0.31 0.02 -0.06 -0.04 3.22 2.84 2j6rA1 GLY 166 H -0.01 0.09 0.03 -0.55 8.43 8.00 2j6rA1 GLY 166 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 2j6rA1 GLY 166 HA3 0.01 0.19 0.69 -0.51 4.01 4.38 2j6rA1 SER 167 H 0.10 0.20 -0.08 -0.55 8.46 8.14 2j6rA1 SER 167 HA 0.03 0.31 0.91 -0.75 4.49 4.99 2j6rA1 SER 167 HB2 0.08 0.01 -0.20 -0.04 3.95 3.80 2j6rA1 SER 167 HB3 0.05 -0.14 -0.35 -0.04 3.93 3.44 2j6rA1 GLU 168 H 0.10 -0.05 -0.08 -0.55 8.60 8.02 2j6rA1 GLU 168 HA -0.09 0.03 0.49 -0.75 4.29 3.97 2j6rA1 GLU 168 HB2 0.12 0.07 0.10 -0.04 2.09 2.33 2j6rA1 GLU 168 HB3 0.28 0.09 0.10 -0.04 1.99 2.42 2j6rA1 GLU 168 HG2 0.09 0.14 -0.36 -0.04 2.34 2.17 2j6rA1 GLU 168 HG3 0.22 0.05 -0.27 -0.04 2.34 2.30 2j6rA1 LEU 169 H -0.13 0.14 0.11 -0.55 8.37 7.94 2j6rA1 LEU 169 HA -0.02 0.26 0.45 -0.75 4.35 4.28 2j6rA1 LEU 169 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 2j6rA1 LEU 169 HB3 -0.01 -0.15 0.03 -0.04 1.64 1.47 2j6rA1 LEU 169 HG -0.13 0.03 -0.08 -0.04 1.64 1.42 2j6rA1 LEU 169 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.67 2j6rA1 LEU 169 HD23 -0.03 0.08 -0.03 -0.04 0.89 0.87 2j6rA1 SER 170 H 0.01 0.13 0.16 -0.55 8.46 8.21 2j6rA1 SER 170 HA 0.04 0.39 0.74 -0.75 4.49 4.91 2j6rA1 SER 170 HB2 0.02 -0.13 0.22 -0.04 3.95 4.01 2j6rA1 SER 170 HB3 0.01 0.15 -0.06 -0.04 3.93 4.00 2j6rA1 ALA 171 H 0.04 0.19 -0.00 -0.55 8.40 8.08 2j6rA1 ALA 171 HA 0.07 0.36 0.59 -0.75 4.34 4.61 2j6rA1 ALA 171 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2j6rA1 GLY 172 H 0.07 0.62 0.22 -0.55 8.43 8.80 2j6rA1 GLY 172 HA2 0.07 0.08 0.12 -0.51 4.01 3.77 2j6rA1 GLY 172 HA3 0.05 0.20 -0.02 -0.51 4.01 3.72 2j6rA1 SER 173 H 0.03 0.12 -0.19 -0.55 8.46 7.87 2j6rA1 SER 173 HA 0.02 0.06 0.34 -0.75 4.49 4.16 2j6rA1 SER 173 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 2j6rA1 SER 173 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 2j6rA1 ALA 174 H 0.02 0.09 -0.25 -0.55 8.40 7.72 2j6rA1 ALA 174 HA 0.01 0.08 0.40 -0.75 4.34 4.08 2j6rA1 ALA 174 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2j6rA1 ALA 175 H 0.03 0.42 -0.18 -0.55 8.40 8.12 2j6rA1 ALA 175 HA 0.01 0.07 0.38 -0.75 4.34 4.05 2j6rA1 ALA 175 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2j6rA1 ALA 176 H 0.03 0.58 -0.15 -0.55 8.40 8.31 2j6rA1 ALA 176 HA 0.03 0.09 0.33 -0.75 4.34 4.04 2j6rA1 ALA 176 HB3 0.03 -0.04 -0.02 -0.04 1.41 1.34 2j6rA1 GLU 177 H 0.02 0.50 -0.23 -0.55 8.60 8.34 2j6rA1 GLU 177 HA 0.01 -0.03 0.48 -0.75 4.29 4.00 2j6rA1 GLU 177 HB2 0.01 0.14 0.16 -0.04 2.09 2.35 2j6rA1 GLU 177 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.95 2j6rA1 GLU 177 HG2 0.01 0.14 0.06 -0.04 2.34 2.51 2j6rA1 GLU 177 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 2j6rA1 ARG 178 H 0.03 0.41 -0.30 -0.55 8.46 8.05 2j6rA1 ARG 178 HA 0.05 0.04 0.43 -0.75 4.34 4.11 2j6rA1 ARG 178 HB2 0.04 0.01 0.02 -0.04 1.90 1.93 2j6rA1 ARG 178 HB3 0.03 0.09 0.06 -0.04 1.80 1.95 2j6rA1 ARG 178 HG2 0.16 -0.00 -0.43 -0.04 1.67 1.36 2j6rA1 ARG 178 HG3 0.35 -0.06 -0.12 -0.04 1.67 1.80 2j6rA1 ARG 178 HD2 -0.04 0.10 -0.34 -0.04 3.22 2.90 2j6rA1 ARG 178 HD3 0.05 -0.03 -0.40 -0.04 3.22 2.80 2j6rA1 THR 179 H 0.05 0.53 -0.06 -0.55 8.28 8.25 2j6rA1 THR 179 HA 0.10 0.03 0.39 -0.75 4.39 4.16 2j6rA1 THR 179 HB 0.06 -0.10 -0.17 -0.04 4.32 4.07 2j6rA1 THR 179 HG23 -0.02 0.02 -0.27 -0.04 1.22 0.90 2j6rA1 LYS 180 H 0.05 0.48 -0.33 -0.55 8.42 8.07 2j6rA1 LYS 180 HA 0.06 0.24 0.15 -0.75 4.32 4.02 2j6rA1 LYS 180 HB2 0.03 -0.16 0.07 -0.04 1.87 1.76 2j6rA1 LYS 180 HB3 0.02 0.09 0.14 -0.04 1.79 2.00 2j6rA1 LYS 180 HG2 0.01 0.07 -0.27 -0.04 1.46 1.22 2j6rA1 LYS 180 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 2j6rA1 LYS 180 HD2 0.01 -0.20 0.02 -0.04 1.69 1.48 2j6rA1 LYS 180 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2j6rA1 LYS 180 HE2 0.00 0.07 -0.05 -0.04 2.99 2.97 2j6rA1 LYS 180 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2j6rA1 LEU 181 H -0.00 0.49 -0.18 -0.55 8.37 8.13 2j6rA1 LEU 181 HA -0.09 -0.02 0.28 -0.75 4.35 3.76 2j6rA1 LEU 181 HB2 -0.11 0.01 0.11 -0.04 1.64 1.61 2j6rA1 LEU 181 HB3 -0.20 0.07 0.13 -0.04 1.64 1.60 2j6rA1 LEU 181 HG -0.57 0.04 -0.26 -0.04 1.64 0.81 2j6rA1 LEU 181 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 2j6rA1 LEU 181 HD23 -0.30 -0.03 -0.06 -0.04 0.89 0.46 2j6rA1 PHE 182 H 0.11 0.43 -0.23 -0.55 8.34 8.09 2j6rA1 PHE 182 HA 0.03 0.14 0.59 -0.75 4.62 4.62 2j6rA1 PHE 182 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 2j6rA1 PHE 182 HB3 0.02 -0.05 -0.04 -0.04 3.06 2.95 2j6rA1 PHE 182 HD2 0.01 0.15 -0.30 -0.04 7.28 7.09 2j6rA1 PHE 182 HE2 0.02 0.03 -0.38 -0.04 7.38 7.01 2j6rA1 PHE 182 HZ 0.02 -0.08 -0.47 -0.04 7.32 6.75 2j6rA1 GLY 183 H 0.13 0.32 -0.37 -0.55 8.43 7.97 2j6rA1 GLY 183 HA2 0.12 0.02 0.21 -0.51 4.01 3.86 2j6rA1 GLY 183 HA3 0.14 0.12 0.74 -0.51 4.01 4.50 2j6rA1 SER 184 H 0.19 0.54 0.06 -0.55 8.46 8.70 2j6rA1 SER 184 HA 0.37 0.17 0.75 -0.75 4.49 5.03 2j6rA1 SER 184 HB2 0.29 0.03 0.06 -0.04 3.95 4.30 2j6rA1 SER 184 HB3 0.13 -0.05 0.00 -0.04 3.93 3.98 2j6rA1 LEU 185 H 0.03 0.10 0.04 -0.55 8.37 7.99 2j6rA1 LEU 185 HA 0.00 0.04 0.20 -0.75 4.35 3.84 2j6rA1 LEU 185 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.49 2j6rA1 LEU 185 HB3 -0.00 -0.02 -0.12 -0.04 1.64 1.46 2j6rA1 LEU 185 HG -0.08 0.02 0.06 -0.04 1.64 1.60 2j6rA1 LEU 185 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 2j6rA1 LEU 185 HD23 -0.12 0.02 -0.09 -0.04 0.89 0.66 2j6rA1 SER 186 H 0.01 0.06 0.12 -0.55 8.46 8.11 2j6rA1 SER 186 HA 0.02 0.32 0.74 -0.75 4.49 4.81 2j6rA1 SER 186 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 2j6rA1 SER 186 HB3 0.02 0.21 0.09 -0.04 3.93 4.21 2j6rA1 ARG 187 H 0.01 0.23 0.06 -0.55 8.46 8.21 2j6rA1 ARG 187 HA 0.01 0.10 0.37 -0.75 4.34 4.07 2j6rA1 ARG 187 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 2j6rA1 ARG 187 HB3 0.01 -0.00 0.10 -0.04 1.80 1.86 2j6rA1 ARG 187 HG2 0.00 0.02 -0.22 -0.04 1.67 1.44 2j6rA1 ARG 187 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 2j6rA1 ARG 187 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2j6rA1 ARG 187 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 2j6rA1 ASN 188 H 0.01 0.13 -0.11 -0.55 8.53 8.01 2j6rA1 ASN 188 HA -0.00 0.10 0.42 -0.75 4.76 4.53 2j6rA1 ASN 188 HB2 0.00 -0.03 0.03 -0.04 2.88 2.85 2j6rA1 ASN 188 HB3 0.00 0.09 -0.07 -0.04 2.79 2.78 2j6rA1 ASN 188 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 2j6rA1 ASN 188 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 2j6rA1 ASP 189 H 0.00 0.03 -0.32 -0.55 8.40 7.56 2j6rA1 ASP 189 HA -0.01 0.11 0.38 -0.75 4.63 4.36 2j6rA1 ASP 189 HB2 -0.01 0.07 0.05 -0.04 2.71 2.79 2j6rA1 ASP 189 HB3 -0.03 0.09 -0.07 -0.04 2.70 2.66 2j6rA1 ILE 190 H 0.00 0.48 -0.30 -0.55 8.25 7.88 2j6rA1 ILE 190 HA -0.00 0.03 0.36 -0.75 4.18 3.81 2j6rA1 ILE 190 HB 0.01 0.11 0.08 -0.04 1.89 2.04 2j6rA1 ILE 190 HG12 0.02 -0.04 -0.25 -0.04 1.49 1.18 2j6rA1 ILE 190 HG13 0.01 0.06 -0.19 -0.04 1.21 1.04 2j6rA1 ILE 190 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2j6rA1 ILE 190 HD13 0.03 -0.02 -0.35 -0.04 0.88 0.49 2j6rA1 LEU 191 H -0.00 0.62 -0.09 -0.55 8.37 8.35 2j6rA1 LEU 191 HA -0.01 -0.02 0.32 -0.75 4.35 3.88 2j6rA1 LEU 191 HB2 -0.01 -0.08 -0.01 -0.04 1.64 1.50 2j6rA1 LEU 191 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 2j6rA1 LEU 191 HG -0.01 0.07 -0.34 -0.04 1.64 1.32 2j6rA1 LEU 191 HD13 -0.02 -0.02 -0.32 -0.04 0.93 0.53 2j6rA1 LEU 191 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2j6rA1 GLY 192 H -0.01 0.51 -0.30 -0.55 8.43 8.09 2j6rA1 GLY 192 HA2 -0.01 0.03 0.28 -0.51 4.01 3.79 2j6rA1 GLY 192 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 2j6rA1 GLN 193 H -0.01 0.52 -0.19 -0.55 8.47 8.25 2j6rA1 GLN 193 HA -0.01 0.05 0.47 -0.75 4.36 4.12 2j6rA1 GLN 193 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 2j6rA1 GLN 193 HB3 0.00 -0.15 -0.09 -0.04 2.02 1.75 2j6rA1 GLN 193 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.34 2j6rA1 GLN 193 HG3 -0.02 0.14 -0.01 -0.04 2.39 2.45 2j6rA1 GLN 193 HE21 -0.07 0.50 -0.15 -0.04 6.97 7.21 2j6rA1 GLN 193 HE22 -0.07 -0.03 -0.11 -0.04 7.69 7.44 2j6rA1 ILE 194 H -0.01 0.56 -0.17 -0.55 8.25 8.07 2j6rA1 ILE 194 HA -0.02 -0.04 0.37 -0.75 4.18 3.73 2j6rA1 ILE 194 HB -0.02 0.16 0.06 -0.04 1.89 2.04 2j6rA1 ILE 194 HG12 -0.02 0.20 -0.06 -0.04 1.49 1.56 2j6rA1 ILE 194 HG13 -0.04 -0.12 -0.25 -0.04 1.21 0.75 2j6rA1 ILE 194 HG23 -0.04 0.01 -0.23 -0.04 0.93 0.63 2j6rA1 ILE 194 HD13 -0.05 -0.02 -0.24 -0.04 0.88 0.53 2j6rA1 GLN 195 H -0.01 0.63 -0.13 -0.55 8.47 8.41 2j6rA1 GLN 195 HA -0.02 0.27 0.23 -0.75 4.36 4.08 2j6rA1 GLN 195 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 2j6rA1 GLN 195 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.87 2j6rA1 GLN 195 HG2 -0.01 0.30 0.03 -0.04 2.40 2.67 2j6rA1 GLN 195 HG3 -0.01 0.14 -0.06 -0.04 2.39 2.42 2j6rA1 GLN 195 HE21 -0.01 -0.12 0.00 -0.04 6.97 6.80 2j6rA1 GLN 195 HE22 -0.01 0.55 0.19 -0.04 7.69 8.38 2j6rA1 ARG 196 H -0.01 0.47 -0.27 -0.55 8.46 8.10 2j6rA1 ARG 196 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2j6rA1 ARG 196 HB2 -0.00 0.10 0.10 -0.04 1.90 2.05 2j6rA1 ARG 196 HB3 -0.00 -0.07 0.07 -0.04 1.80 1.76 2j6rA1 ARG 196 HG2 -0.01 -0.07 0.02 -0.04 1.67 1.57 2j6rA1 ARG 196 HG3 -0.01 0.29 0.08 -0.04 1.67 2.00 2j6rA1 ARG 196 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2j6rA1 ARG 196 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 2j6rA1 VAL 197 H -0.01 0.29 -0.56 -0.55 8.24 7.42 2j6rA1 VAL 197 HA -0.00 0.12 0.87 -0.75 4.13 4.37 2j6rA1 VAL 197 HB -0.01 0.06 0.11 -0.04 2.12 2.23 2j6rA1 VAL 197 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 2j6rA1 VAL 197 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 2j6rA1 ASN 198 H -0.02 0.70 0.12 -0.55 8.53 8.79 2j6rA1 ASN 198 HA -0.01 0.09 0.90 -0.75 4.76 4.98 2j6rA1 ASN 198 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 2j6rA1 ASN 198 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 2j6rA1 ASN 198 HD21 -0.04 0.27 -0.02 -0.04 7.03 7.20 2j6rA1 ASN 198 HD22 -0.05 0.09 -0.21 -0.04 7.74 7.52 2j6rA1 ALA 199 H -0.01 0.17 0.04 -0.55 8.40 8.06 2j6rA1 ALA 199 HA -0.01 0.21 0.34 -0.75 4.34 4.13 2j6rA1 ALA 199 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 2j6rA1 ASN 200 H -0.01 0.02 -0.31 -0.55 8.53 7.68 2j6rA1 ASN 200 HA -0.01 0.03 0.40 -0.75 4.76 4.43 2j6rA1 ASN 200 HB2 -0.02 -0.00 -0.25 -0.04 2.88 2.58 2j6rA1 ASN 200 HB3 -0.01 -0.03 -0.04 -0.04 2.79 2.67 2j6rA1 ASN 200 HD21 -0.03 0.25 -0.18 -0.04 7.03 7.03 2j6rA1 ASN 200 HD22 -0.02 0.41 -0.47 -0.04 7.74 7.62 2j6rA1 ILE 201 H -0.02 0.39 -0.38 -0.55 8.25 7.69 2j6rA1 ILE 201 HA -0.02 0.03 0.39 -0.75 4.18 3.83 2j6rA1 ILE 201 HB -0.03 0.11 -0.03 -0.04 1.89 1.90 2j6rA1 ILE 201 HG12 -0.03 0.08 -0.10 -0.04 1.49 1.40 2j6rA1 ILE 201 HG13 -0.04 -0.10 -0.11 -0.04 1.21 0.91 2j6rA1 ILE 201 HG23 -0.03 -0.06 -0.23 -0.04 0.93 0.57 2j6rA1 ILE 201 HD13 -0.04 -0.03 -0.30 -0.04 0.88 0.47 2j6rA1 THR 202 H -0.02 0.67 0.43 -0.55 8.28 8.81 2j6rA1 THR 202 HA -0.01 0.23 0.92 -0.75 4.39 4.78 2j6rA1 THR 202 HB -0.01 -0.08 0.11 -0.04 4.32 4.30 2j6rA1 THR 202 HG23 -0.01 0.06 -0.09 -0.04 1.22 1.14 2j6rA1 SER 203 H -0.02 0.33 0.27 -0.55 8.46 8.50 2j6rA1 SER 203 HA -0.01 0.11 0.47 -0.75 4.49 4.30 2j6rA1 SER 203 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.96 2j6rA1 SER 203 HB3 -0.01 0.12 -0.22 -0.04 3.93 3.78 2j6rA1 LEU 204 H -0.01 0.21 0.07 -0.55 8.37 8.09 2j6rA1 LEU 204 HA -0.02 0.11 0.61 -0.75 4.35 4.29 2j6rA1 LEU 204 HB2 -0.01 -0.04 -0.09 -0.04 1.64 1.46 2j6rA1 LEU 204 HB3 -0.02 0.01 -0.43 -0.04 1.64 1.16 2j6rA1 LEU 204 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 2j6rA1 LEU 204 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 2j6rA1 LEU 204 HD23 -0.03 0.05 -0.16 -0.04 0.89 0.71 2j6rA1 VAL 205 H -0.02 0.73 0.14 -0.55 8.24 8.54 2j6rA1 VAL 205 HA -0.01 0.07 0.67 -0.75 4.13 4.11 2j6rA1 VAL 205 HB -0.02 0.03 0.17 -0.04 2.12 2.26 2j6rA1 VAL 205 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 2j6rA1 VAL 205 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2j6rA1 ASP 206 H 0.00 0.17 0.17 -0.55 8.40 8.20 2j6rA1 ASP 206 HA 0.01 0.02 0.59 -0.75 4.63 4.50 2j6rA1 ASP 206 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 2j6rA1 ASP 206 HB3 0.01 0.05 0.21 -0.04 2.70 2.93 2j6rA1 VAL 207 H 0.02 0.59 0.47 -0.55 8.24 8.78 2j6rA1 VAL 207 HA 0.03 0.14 0.85 -0.75 4.13 4.39 2j6rA1 VAL 207 HB 0.01 0.02 0.14 -0.04 2.12 2.25 2j6rA1 VAL 207 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.81 2j6rA1 VAL 207 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2j6rA1 ALA 208 H 0.08 0.14 0.22 -0.55 8.40 8.29 2j6rA1 ALA 208 HA 0.09 0.15 0.85 -0.75 4.34 4.67 2j6rA1 ALA 208 HB3 0.06 0.00 0.15 -0.04 1.41 1.58 2j6rA1 GLY 209 H 0.07 0.65 0.31 -0.55 8.43 8.91 2j6rA1 GLY 209 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 2j6rA1 GLY 209 HA3 -0.02 0.14 0.84 -0.51 4.01 4.46 2j6rA1 SER 210 H -0.44 0.30 0.21 -0.55 8.46 7.98 2j6rA1 SER 210 HA 0.02 0.31 0.55 -0.75 4.49 4.62 2j6rA1 SER 210 HB2 0.22 -0.05 -0.20 -0.04 3.95 3.88 2j6rA1 SER 210 HB3 0.07 0.22 -0.24 -0.04 3.93 3.94 2j6rA1 TYR 211 H 0.03 0.40 0.37 -0.55 8.29 8.54 2j6rA1 TYR 211 HA 0.01 0.10 0.76 -0.75 4.56 4.67 2j6rA1 TYR 211 HB2 -0.02 0.01 -0.15 -0.04 3.06 2.85 2j6rA1 TYR 211 HB3 -0.04 0.07 -0.01 -0.04 2.98 2.96 2j6rA1 TYR 211 HD2 0.05 0.04 -0.11 -0.04 7.15 7.09 2j6rA1 TYR 211 HE2 0.05 0.01 -0.29 -0.04 6.85 6.58 2j6rA1 ARG 212 H -0.17 0.16 0.19 -0.55 8.46 8.07 2j6rA1 ARG 212 HA -0.35 0.40 0.93 -0.75 4.34 4.56 2j6rA1 ARG 212 HB2 -0.21 -0.03 0.12 -0.04 1.90 1.73 2j6rA1 ARG 212 HB3 -0.77 0.01 -0.02 -0.04 1.80 0.98 2j6rA1 ARG 212 HG2 -0.14 -0.02 0.04 -0.04 1.67 1.51 2j6rA1 ARG 212 HG3 -0.09 0.01 -0.09 -0.04 1.67 1.46 2j6rA1 ARG 212 HD2 0.12 -0.07 -0.07 -0.04 3.22 3.16 2j6rA1 ARG 212 HD3 0.09 0.04 -0.06 -0.04 3.22 3.24 2j6rA1 GLU 213 H -0.12 0.28 0.23 -0.55 8.60 8.44 2j6rA1 GLU 213 HA -0.07 0.11 0.83 -0.75 4.29 4.40 2j6rA1 GLU 213 HB2 -0.01 0.07 -0.27 -0.04 2.09 1.84 2j6rA1 GLU 213 HB3 -0.06 0.05 -0.00 -0.04 1.99 1.93 2j6rA1 GLU 213 HG2 -0.01 0.09 -0.10 -0.04 2.34 2.27 2j6rA1 GLU 213 HG3 -0.07 -0.07 -0.18 -0.04 2.34 1.98 2j6rA1 ASN 214 H -0.15 0.10 0.18 -0.55 8.53 8.11 2j6rA1 ASN 214 HA -0.15 0.30 0.96 -0.75 4.76 5.12 2j6rA1 ASN 214 HB2 -0.19 0.01 0.22 -0.04 2.88 2.88 2j6rA1 ASN 214 HB3 -0.17 0.13 0.09 -0.04 2.79 2.80 2j6rA1 ASN 214 HD21 -0.16 0.01 0.03 -0.04 7.03 6.87 2j6rA1 ASN 214 HD22 -0.15 0.02 0.03 -0.04 7.74 7.59 2j6rA1 MET 215 H -0.13 -0.01 0.00 -0.55 8.47 7.78 2j6rA1 MET 215 HA -0.09 0.01 0.25 -0.75 4.52 3.94 2j6rA1 MET 215 HB2 -0.10 0.25 0.05 -0.04 2.15 2.32 2j6rA1 MET 215 HB3 -0.36 -0.04 0.12 -0.04 2.03 1.71 2j6rA1 MET 215 HG2 -0.14 -0.11 -0.54 -0.04 2.63 1.80 2j6rA1 MET 215 HG3 -0.11 0.31 -0.12 -0.04 2.56 2.60 2j6rA1 MET 215 HE3 -0.64 0.03 0.00 -0.04 2.10 1.45 2j6rA1 GLU 216 H -0.28 -0.04 -0.36 -0.55 8.60 7.37 2j6rA1 GLU 216 HA -0.10 0.19 0.66 -0.75 4.29 4.28 2j6rA1 GLU 216 HB2 -0.11 0.14 0.02 -0.04 2.09 2.10 2j6rA1 GLU 216 HB3 -0.21 -0.08 0.09 -0.04 1.99 1.75 2j6rA1 GLU 216 HG2 -0.13 -0.03 -0.32 -0.04 2.34 1.82 2j6rA1 GLU 216 HG3 -0.07 0.04 -0.11 -0.04 2.34 2.16 2j6rA1 TYR 217 H 0.01 0.38 0.15 -0.55 8.29 8.28 2j6rA1 TYR 217 HA -0.04 0.10 0.67 -0.75 4.56 4.53 2j6rA1 TYR 217 HB2 -0.06 0.26 -0.04 -0.04 3.06 3.18 2j6rA1 TYR 217 HB3 -0.04 -0.23 0.01 -0.04 2.98 2.68 2j6rA1 TYR 217 HD2 -0.08 0.02 -0.22 -0.04 7.15 6.83 2j6rA1 TYR 217 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.59 2j6rA1 THR 218 H 0.09 0.13 0.13 -0.55 8.28 8.08 2j6rA1 THR 218 HA 0.03 0.27 0.85 -0.75 4.39 4.79 2j6rA1 THR 218 HB 0.01 0.05 0.13 -0.04 4.32 4.48 2j6rA1 THR 218 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2j6rA1 ASP 219 H 0.08 0.00 0.01 -0.55 8.40 7.94 2j6rA1 ASP 219 HA 0.02 0.31 0.85 -0.75 4.63 5.06 2j6rA1 ASP 219 HB2 0.01 0.06 0.18 -0.04 2.71 2.91 2j6rA1 ASP 219 HB3 0.03 0.02 0.00 -0.04 2.70 2.71 2j6rA1 GLY 220 H 0.03 0.16 -0.27 -0.55 8.43 7.80 2j6rA1 GLY 220 HA2 0.01 0.10 0.21 -0.51 4.01 3.82 2j6rA1 GLY 220 HA3 -0.01 0.14 0.57 -0.51 4.01 4.20 2j6rA1 THR 221 H -0.02 -0.15 -0.32 -0.55 8.28 7.23 2j6rA1 THR 221 HA -0.13 0.27 0.50 -0.75 4.39 4.27 2j6rA1 THR 221 HB -0.27 -0.12 -0.02 -0.04 4.32 3.86 2j6rA1 THR 221 HG23 -0.65 0.01 -0.22 -0.04 1.22 0.31 2j6rA1 VAL 222 H -0.14 0.51 0.32 -0.55 8.24 8.38 2j6rA1 VAL 222 HA -0.09 0.20 0.50 -0.75 4.13 3.98 2j6rA1 VAL 222 HB -0.03 -0.08 -0.21 -0.04 2.12 1.75 2j6rA1 VAL 222 HG13 0.00 0.04 -0.28 -0.04 0.97 0.69 2j6rA1 VAL 222 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 2j6rA1 VAL 223 H -0.18 0.54 0.28 -0.55 8.24 8.33 2j6rA1 VAL 223 HA -0.11 0.29 1.15 -0.75 4.13 4.70 2j6rA1 VAL 223 HB -0.26 0.11 0.18 -0.04 2.12 2.12 2j6rA1 VAL 223 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.67 2j6rA1 VAL 223 HG23 -0.05 -0.05 -0.18 -0.04 0.95 0.63 2j6rA1 SER 224 H -0.04 0.51 0.32 -0.55 8.46 8.71 2j6rA1 SER 224 HA 0.03 0.17 0.77 -0.75 4.49 4.71 2j6rA1 SER 224 HB2 0.00 0.01 -0.01 -0.04 3.95 3.90 2j6rA1 SER 224 HB3 -0.00 -0.07 0.15 -0.04 3.93 3.96 2j6rA1 ALA 225 H 0.09 0.22 0.22 -0.55 8.40 8.38 2j6rA1 ALA 225 HA 0.13 0.22 1.10 -0.75 4.34 5.04 2j6rA1 ALA 225 HB3 0.21 0.01 -0.09 -0.04 1.41 1.51 2j6rA1 ALA 226 H 0.22 0.67 0.39 -0.55 8.40 9.13 2j6rA1 ALA 226 HA 0.15 0.23 0.87 -0.75 4.34 4.84 2j6rA1 ALA 226 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 2j6rA1 TYR 227 H 0.05 0.69 0.39 -0.55 8.29 8.87 2j6rA1 TYR 227 HA -0.37 0.28 1.06 -0.75 4.56 4.77 2j6rA1 TYR 227 HB2 -1.92 -0.03 -0.12 -0.04 3.06 0.95 2j6rA1 TYR 227 HB3 -0.36 -0.10 0.04 -0.04 2.98 2.51 2j6rA1 TYR 227 HD2 -0.33 -0.07 -0.27 -0.04 7.15 6.43 2j6rA1 TYR 227 HE2 0.04 0.04 -0.24 -0.04 6.85 6.65 2j6rA1 ALA 228 H -0.72 0.66 0.37 -0.55 8.40 8.16 2j6rA1 ALA 228 HA -0.18 0.27 0.71 -0.75 4.34 4.38 2j6rA1 ALA 228 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.30 2j6rA1 LEU 229 H -0.16 0.71 0.35 -0.55 8.37 8.73 2j6rA1 LEU 229 HA -0.21 0.30 0.84 -0.75 4.35 4.53 2j6rA1 LEU 229 HB2 0.13 0.06 0.06 -0.04 1.64 1.85 2j6rA1 LEU 229 HB3 0.15 -0.10 0.19 -0.04 1.64 1.84 2j6rA1 LEU 229 HG 0.01 -0.03 -0.20 -0.04 1.64 1.37 2j6rA1 LEU 229 HD13 0.06 0.04 -0.09 -0.04 0.93 0.90 2j6rA1 LEU 229 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.65 2j6rA1 GLY 230 H -0.47 0.67 0.35 -0.55 8.43 8.43 2j6rA1 GLY 230 HA2 -0.18 0.02 0.55 -0.51 4.01 3.89 2j6rA1 GLY 230 HA3 -0.92 0.09 0.34 -0.51 4.01 3.00 2j6rA1 ILE 231 H 0.11 0.65 0.24 -0.55 8.25 8.70 2j6rA1 ILE 231 HA 0.09 0.12 1.00 -0.75 4.18 4.64 2j6rA1 ILE 231 HB 0.15 -0.05 0.14 -0.04 1.89 2.09 2j6rA1 ILE 231 HG12 0.07 0.20 -0.03 -0.04 1.49 1.69 2j6rA1 ILE 231 HG13 0.10 -0.09 -0.10 -0.04 1.21 1.08 2j6rA1 ILE 231 HG23 0.09 0.08 -0.08 -0.04 0.93 0.98 2j6rA1 ILE 231 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.89 2j6rA1 ALA 232 H 0.19 0.13 0.06 -0.55 8.40 8.23 2j6rA1 ALA 232 HA 0.25 0.02 0.39 -0.75 4.34 4.25 2j6rA1 ALA 232 HB3 0.17 0.01 -0.00 -0.04 1.41 1.54 2j6rA1 ASN 233 H 0.03 0.02 -0.04 -0.55 8.53 7.99 2j6rA1 ASN 233 HA 0.06 0.21 0.35 -0.75 4.76 4.63 2j6rA1 ASN 233 HB2 0.01 -0.10 0.00 -0.04 2.88 2.75 2j6rA1 ASN 233 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 2j6rA1 ASN 233 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 2j6rA1 ASN 233 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 2j6rA1 GLY 234 H 0.05 0.70 0.32 -0.55 8.43 8.94 2j6rA1 GLY 234 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 2j6rA1 GLY 234 HA3 0.02 0.05 0.49 -0.51 4.01 4.06 2j6rA1 GLN 235 H 0.05 0.59 -0.22 -0.55 8.47 8.34 2j6rA1 GLN 235 HA 0.02 0.03 0.59 -0.75 4.36 4.24 2j6rA1 GLN 235 HB2 0.06 0.07 0.06 -0.04 2.15 2.30 2j6rA1 GLN 235 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2j6rA1 GLN 235 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.33 2j6rA1 GLN 235 HG3 0.07 0.05 -0.11 -0.04 2.39 2.36 2j6rA1 GLN 235 HE21 0.07 0.29 -0.08 -0.04 6.97 7.20 2j6rA1 GLN 235 HE22 0.04 -0.05 -0.03 -0.04 7.69 7.62 2j6rA1 THR 236 H -0.02 0.08 0.24 -0.55 8.28 8.04 2j6rA1 THR 236 HA -0.04 0.29 1.17 -0.75 4.39 5.07 2j6rA1 THR 236 HB -0.07 0.06 0.00 -0.04 4.32 4.27 2j6rA1 THR 236 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 2j6rA1 ILE 237 H -0.09 0.63 0.43 -0.55 8.25 8.67 2j6rA1 ILE 237 HA -0.08 0.22 1.00 -0.75 4.18 4.56 2j6rA1 ILE 237 HB -0.09 -0.06 0.17 -0.04 1.89 1.87 2j6rA1 ILE 237 HG12 0.01 0.02 0.04 -0.04 1.49 1.52 2j6rA1 ILE 237 HG13 -0.00 -0.01 -0.20 -0.04 1.21 0.96 2j6rA1 ILE 237 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 2j6rA1 ILE 237 HD13 0.14 -0.00 -0.02 -0.04 0.88 0.95 2j6rA1 GLU 238 H -0.13 0.81 0.32 -0.55 8.60 9.06 2j6rA1 GLU 238 HA -0.17 0.32 1.15 -0.75 4.29 4.84 2j6rA1 GLU 238 HB2 -0.13 -0.05 0.17 -0.04 2.09 2.04 2j6rA1 GLU 238 HB3 -0.13 0.02 -0.04 -0.04 1.99 1.80 2j6rA1 GLU 238 HG2 -0.10 0.02 -0.09 -0.04 2.34 2.13 2j6rA1 GLU 238 HG3 -0.10 -0.05 -0.34 -0.04 2.34 1.81 2j6rA1 ALA 239 H -0.33 0.64 0.30 -0.55 8.40 8.46 2j6rA1 ALA 239 HA -0.41 0.21 0.97 -0.75 4.34 4.35 2j6rA1 ALA 239 HB3 -1.02 -0.02 -0.03 -0.04 1.41 0.30 2j6rA1 THR 240 H -0.33 0.78 0.32 -0.55 8.28 8.50 2j6rA1 THR 240 HA -0.11 0.27 0.99 -0.75 4.39 4.79 2j6rA1 THR 240 HB -0.12 -0.06 0.19 -0.04 4.32 4.28 2j6rA1 THR 240 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 2j6rA1 PHE 241 H 0.15 0.86 0.30 -0.55 8.34 9.10 2j6rA1 PHE 241 HA -0.04 0.10 0.70 -0.75 4.62 4.62 2j6rA1 PHE 241 HB2 -0.05 0.04 0.17 -0.04 3.15 3.26 2j6rA1 PHE 241 HB3 -0.03 0.05 0.12 -0.04 3.06 3.16 2j6rA1 PHE 241 HD2 -0.07 0.11 -0.13 -0.04 7.28 7.15 2j6rA1 PHE 241 HE2 -0.16 -0.03 -0.20 -0.04 7.38 6.95 2j6rA1 PHE 241 HZ -0.39 -0.04 -0.24 -0.04 7.32 6.62 2j6rA1 ASN 242 H 0.10 0.75 0.43 -0.55 8.53 9.26 2j6rA1 ASN 242 HA 0.03 0.01 0.44 -0.75 4.76 4.49 2j6rA1 ASN 242 HB2 0.07 0.01 0.10 -0.04 2.88 3.03 2j6rA1 ASN 242 HB3 0.04 -0.04 -0.00 -0.04 2.79 2.75 2j6rA1 ASN 242 HD21 0.04 -0.06 -0.17 -0.04 7.03 6.80 2j6rA1 ASN 242 HD22 0.05 0.07 -0.09 -0.04 7.74 7.73 2j6rA1 GLN 243 H 0.11 0.17 -0.11 -0.55 8.47 8.10 2j6rA1 GLN 243 HA 0.03 0.14 0.78 -0.75 4.36 4.56 2j6rA1 GLN 243 HB2 0.03 0.04 -0.06 -0.04 2.15 2.11 2j6rA1 GLN 243 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2j6rA1 GLN 243 HG2 0.05 -0.08 -0.18 -0.04 2.40 2.15 2j6rA1 GLN 243 HG3 0.03 -0.02 -0.05 -0.04 2.39 2.31 2j6rA1 GLN 243 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.90 2j6rA1 GLN 243 HE22 0.03 -0.05 -0.12 -0.04 7.69 7.51 2j6rA1 ALA 244 H 0.01 0.06 0.07 -0.55 8.40 7.99 2j6rA1 ALA 244 HA -0.02 0.18 0.25 -0.75 4.34 3.99 2j6rA1 ALA 244 HB3 -0.02 0.00 0.04 -0.04 1.41 1.40 2j6rA1 VAL 245 H -0.13 0.76 0.36 -0.55 8.24 8.68 2j6rA1 VAL 245 HA -0.14 0.05 0.86 -0.75 4.13 4.14 2j6rA1 VAL 245 HB -0.29 -0.01 0.15 -0.04 2.12 1.93 2j6rA1 VAL 245 HG13 -0.22 -0.04 -0.09 -0.04 0.97 0.57 2j6rA1 VAL 245 HG23 -0.90 0.03 0.02 -0.04 0.95 0.06 2j6rA1 THR 246 H -0.06 0.08 0.13 -0.55 8.28 7.88 2j6rA1 THR 246 HA -0.04 0.18 0.80 -0.75 4.39 4.58 2j6rA1 THR 246 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 2j6rA1 THR 246 HG23 -0.02 0.02 -0.30 -0.04 1.22 0.87 2j6rA1 THR 247 H -0.05 0.08 0.13 -0.55 8.28 7.89 2j6rA1 THR 247 HA -0.01 0.17 0.75 -0.75 4.39 4.54 2j6rA1 THR 247 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 2j6rA1 THR 247 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2j6rA1 SER 248 H 0.00 0.09 0.17 -0.55 8.46 8.18 2j6rA1 SER 248 HA 0.01 0.17 0.47 -0.75 4.49 4.39 2j6rA1 SER 248 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 2j6rA1 SER 248 HB3 0.03 0.11 0.12 -0.04 3.93 4.14 2j6rA1 THR 249 H 0.04 0.66 0.44 -0.55 8.28 8.87 2j6rA1 THR 249 HA 0.05 0.06 0.79 -0.75 4.39 4.54 2j6rA1 THR 249 HB -0.01 0.06 -0.19 -0.04 4.32 4.15 2j6rA1 THR 249 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 2j6rA1 GLN 250 H 0.09 0.04 0.27 -0.55 8.47 8.32 2j6rA1 GLN 250 HA 0.13 0.26 1.11 -0.75 4.36 5.10 2j6rA1 GLN 250 HB2 0.04 -0.14 0.08 -0.04 2.15 2.08 2j6rA1 GLN 250 HB3 -0.02 0.16 0.12 -0.04 2.02 2.25 2j6rA1 GLN 250 HG2 0.04 0.02 -0.12 -0.04 2.40 2.30 2j6rA1 GLN 250 HG3 0.03 -0.09 0.05 -0.04 2.39 2.33 2j6rA1 GLN 250 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 2j6rA1 GLN 250 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.61 2j6rA1 TRP 251 H -0.07 0.78 0.35 -0.55 7.97 8.48 2j6rA1 TRP 251 HA 0.10 0.27 0.72 -0.75 4.62 4.96 2j6rA1 TRP 251 HB2 0.08 -0.02 -0.08 -0.04 3.23 3.16 2j6rA1 TRP 251 HB3 0.37 0.02 -0.22 -0.04 3.23 3.35 2j6rA1 TRP 251 HD1 0.20 -0.00 -0.39 -0.04 7.22 6.98 2j6rA1 TRP 251 HE1 0.15 0.03 -0.39 -0.04 10.20 9.96 2j6rA1 TRP 251 HE3 0.01 0.03 -0.33 -0.04 7.59 7.25 2j6rA1 TRP 251 HZ2 0.06 0.02 -0.27 -0.04 7.44 7.21 2j6rA1 TRP 251 HZ3 0.02 0.05 -0.29 -0.04 7.13 6.88 2j6rA1 TRP 251 HH2 0.03 0.03 -0.20 -0.04 7.19 7.01 2j6rA1 SER 252 H 0.18 0.36 0.26 -0.55 8.46 8.71 2j6rA1 SER 252 HA -0.18 0.21 0.93 -0.75 4.49 4.70 2j6rA1 SER 252 HB2 -0.12 0.03 -0.18 -0.04 3.95 3.63 2j6rA1 SER 252 HB3 -0.08 0.03 0.03 -0.04 3.93 3.86 2j6rA1 ALA 253 H 0.05 0.91 0.26 -0.55 8.40 9.07 2j6rA1 ALA 253 HA 0.20 0.26 1.01 -0.75 4.34 5.05 2j6rA1 ALA 253 HB3 0.25 -0.03 -0.02 -0.04 1.41 1.57 2j6rA1 PRO 254 HA 0.08 0.06 0.61 -0.51 4.44 4.68 2j6rA1 PRO 254 HB2 0.12 0.00 -0.07 -0.04 2.28 2.29 2j6rA1 PRO 254 HB3 0.05 0.03 -0.03 -0.04 2.02 2.03 2j6rA1 PRO 254 HG2 0.04 0.05 0.02 -0.04 2.03 2.11 2j6rA1 PRO 254 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 2j6rA1 PRO 254 HD2 0.20 0.05 0.16 -0.04 3.68 4.06 2j6rA1 PRO 254 HD3 0.00 0.10 -0.31 -0.04 3.65 3.40 2j6rA1 LEU 255 H 0.09 0.64 0.36 -0.55 8.37 8.91 2j6rA1 LEU 255 HA 0.08 0.22 0.95 -0.75 4.35 4.84 2j6rA1 LEU 255 HB2 0.11 0.02 0.03 -0.04 1.64 1.75 2j6rA1 LEU 255 HB3 0.07 -0.02 0.21 -0.04 1.64 1.86 2j6rA1 LEU 255 HG 0.06 0.05 -0.32 -0.04 1.64 1.39 2j6rA1 LEU 255 HD13 -0.30 0.01 -0.08 -0.04 0.93 0.52 2j6rA1 LEU 255 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.43 2j6rA1 ASN 256 H 0.06 0.81 0.30 -0.55 8.53 9.14 2j6rA1 ASN 256 HA 0.02 0.17 1.13 -0.75 4.76 5.33 2j6rA1 ASN 256 HB2 0.02 -0.04 0.03 -0.04 2.88 2.84 2j6rA1 ASN 256 HB3 -0.02 0.05 0.00 -0.04 2.79 2.78 2j6rA1 ASN 256 HD21 0.07 -0.07 -0.31 -0.04 7.03 6.67 2j6rA1 ASN 256 HD22 0.04 0.15 -0.37 -0.04 7.74 7.52 2j6rA1 VAL 257 H -0.03 0.72 0.38 -0.55 8.24 8.76 2j6rA1 VAL 257 HA -0.09 0.31 0.97 -0.75 4.13 4.56 2j6rA1 VAL 257 HB 0.07 -0.06 0.02 -0.04 2.12 2.11 2j6rA1 VAL 257 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2j6rA1 VAL 257 HG23 0.17 0.00 -0.28 -0.04 0.95 0.80 2j6rA1 ALA 258 H -0.18 0.61 0.30 -0.55 8.40 8.59 2j6rA1 ALA 258 HA -0.11 0.28 0.93 -0.75 4.34 4.69 2j6rA1 ALA 258 HB3 -0.08 -0.02 -0.02 -0.04 1.41 1.25 2j6rA1 ILE 259 H -0.01 0.88 0.22 -0.55 8.25 8.79 2j6rA1 ILE 259 HA -0.14 0.31 1.02 -0.75 4.18 4.61 2j6rA1 ILE 259 HB 0.09 -0.08 0.23 -0.04 1.89 2.09 2j6rA1 ILE 259 HG12 0.28 0.03 -0.09 -0.04 1.49 1.67 2j6rA1 ILE 259 HG13 0.15 -0.01 -0.01 -0.04 1.21 1.30 2j6rA1 ILE 259 HG23 -0.35 -0.02 -0.04 -0.04 0.93 0.48 2j6rA1 ILE 259 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 2j6rA1 THR 260 H -0.21 0.47 0.33 -0.55 8.28 8.32 2j6rA1 THR 260 HA -0.14 0.13 0.53 -0.75 4.39 4.17 2j6rA1 THR 260 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 2j6rA1 THR 260 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2j6rA1 TYR 261 H 0.03 0.27 0.17 -0.55 8.29 8.21 2j6rA1 TYR 261 HA -0.20 0.32 0.94 -0.75 4.56 4.87 2j6rA1 TYR 261 HB2 -0.04 0.04 -0.05 -0.04 3.06 2.96 2j6rA1 TYR 261 HB3 -0.05 -0.12 -0.13 -0.04 2.98 2.64 2j6rA1 TYR 261 HD2 -0.01 -0.03 -0.46 -0.04 7.15 6.60 2j6rA1 TYR 261 HE2 0.04 -0.01 -0.39 -0.04 6.85 6.44 2j6rA1 TYR 262 H -0.11 0.47 0.17 -0.55 8.29 8.27 2j6rA1 TYR 262 HA -0.16 0.05 0.09 -0.75 4.56 3.78 2j6rA1 TYR 262 HB2 -0.20 0.17 0.11 -0.04 3.06 3.10 2j6rA1 TYR 262 HB3 -0.08 -0.05 0.15 -0.04 2.98 2.96 2j6rA1 TYR 262 HD2 0.09 0.12 0.01 -0.04 7.15 7.33 2j6rA1 TYR 262 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68