============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 19 1.040 83.617 82.523 36.857 -99.200 -91.000 TRP6 19 1.020 84.399 82.824 39.064 -99.200 -91.000 HIS 27 0.900 72.815 94.807 36.227 -99.200 -91.000 PHE 28 1.000 69.133 90.920 45.090 -99.200 -91.000 HIS 35 0.900 59.154 86.317 40.065 -99.200 -91.000 TYR 62 0.840 68.432 75.021 36.491 -99.200 -91.000 PHE 69 1.000 54.217 75.290 40.438 -99.200 -91.000 TRP 104 1.040 83.110 82.012 53.255 -99.200 -91.000 TRP6 104 1.020 84.180 82.642 51.244 -99.200 -91.000 TYR 124 0.840 60.030 75.920 50.320 -99.200 -91.000 TRP 125 1.040 66.174 73.300 58.604 -99.200 -91.000 TRP6 125 1.020 66.712 74.929 60.228 -99.200 -91.000 TYR 128 0.840 73.137 73.843 51.929 -99.200 -91.000 TRP 136 1.040 78.537 76.733 50.507 -99.200 -91.000 TRP6 136 1.020 78.488 77.609 52.697 -99.200 -91.000 HIS 137 0.900 81.041 68.958 52.704 -99.200 -91.000 HIS 151 0.900 62.184 75.016 69.773 -99.200 -91.000 TRP 161 1.040 74.534 75.954 63.527 -99.200 -91.000 TRP6 161 1.020 74.777 74.611 61.594 -99.200 -91.000 TRP 168 1.040 66.542 82.424 59.626 -99.200 -91.000 TRP6 168 1.020 66.757 80.786 61.317 -99.200 -91.000 TRP 171 1.040 56.939 82.527 61.085 -99.200 -91.000 TRP6 171 1.020 57.517 81.210 59.209 -99.200 -91.000 PHE 203 1.000 81.315 73.679 32.836 -99.200 -91.000 HIS 213 0.900 66.087 64.805 30.826 -99.200 -91.000 TYR 218 0.840 59.673 68.696 41.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1okjA1 GLY -1 HA2 0.06 -0.04 0.14 -0.51 4.01 3.66 1okjA1 GLY -1 HA3 0.06 -0.09 0.19 -0.51 4.01 3.66 1okjA1 LEU 0 H 0.14 0.07 0.13 -0.55 8.37 8.17 1okjA1 LEU 0 HA 0.09 0.24 0.95 -0.75 4.35 4.88 1okjA1 LEU 0 HB2 0.16 0.01 0.00 -0.04 1.64 1.77 1okjA1 LEU 0 HB3 0.27 -0.08 0.06 -0.04 1.64 1.86 1okjA1 LEU 0 HG 0.15 0.07 -0.03 -0.04 1.64 1.80 1okjA1 LEU 0 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.89 1okjA1 LEU 0 HD23 -0.13 -0.04 -0.22 -0.04 0.89 0.45 1okjA1 ARG 1 H 0.02 0.26 0.21 -0.55 8.46 8.40 1okjA1 ARG 1 HA 0.23 0.36 1.09 -0.75 4.34 5.27 1okjA1 ARG 1 HB2 0.03 0.00 0.21 -0.04 1.90 2.10 1okjA1 ARG 1 HB3 0.04 -0.07 0.01 -0.04 1.80 1.74 1okjA1 ARG 1 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 1okjA1 ARG 1 HG3 0.05 -0.03 -0.36 -0.04 1.67 1.30 1okjA1 ARG 1 HD2 0.02 0.10 -0.10 -0.04 3.22 3.20 1okjA1 ARG 1 HD3 0.01 -0.06 -0.08 -0.04 3.22 3.04 1okjA1 ILE 2 H 0.22 0.51 0.33 -0.55 8.25 8.76 1okjA1 ILE 2 HA -0.08 0.24 1.07 -0.75 4.18 4.66 1okjA1 ILE 2 HB -0.06 -0.08 0.03 -0.04 1.89 1.74 1okjA1 ILE 2 HG12 -0.40 0.11 -0.16 -0.04 1.49 1.00 1okjA1 ILE 2 HG13 -0.21 -0.11 -0.64 -0.04 1.21 0.21 1okjA1 ILE 2 HG23 -0.10 0.01 -0.28 -0.04 0.93 0.53 1okjA1 ILE 2 HD13 -0.35 -0.00 -0.26 -0.04 0.88 0.23 1okjA1 LEU 3 H -0.01 0.53 0.32 -0.55 8.37 8.66 1okjA1 LEU 3 HA 0.04 0.20 1.04 -0.75 4.35 4.88 1okjA1 LEU 3 HB2 0.02 0.01 0.00 -0.04 1.64 1.63 1okjA1 LEU 3 HB3 0.01 0.02 0.17 -0.04 1.64 1.80 1okjA1 LEU 3 HG 0.03 -0.01 -0.26 -0.04 1.64 1.36 1okjA1 LEU 3 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 1okjA1 LEU 3 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1okjA1 ALA 4 H 0.05 0.77 0.40 -0.55 8.40 9.07 1okjA1 ALA 4 HA 0.03 0.32 1.04 -0.75 4.34 4.97 1okjA1 ALA 4 HB3 0.03 -0.03 -0.05 -0.04 1.41 1.32 1okjA1 ILE 5 H 0.06 0.60 0.32 -0.55 8.25 8.67 1okjA1 ILE 5 HA 0.05 0.25 1.11 -0.75 4.18 4.83 1okjA1 ILE 5 HB 0.07 0.05 0.13 -0.04 1.89 2.09 1okjA1 ILE 5 HG12 0.04 0.04 -0.05 -0.04 1.49 1.47 1okjA1 ILE 5 HG13 0.04 0.03 -0.39 -0.04 1.21 0.85 1okjA1 ILE 5 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.82 1okjA1 ILE 5 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1okjA1 ASP 6 H 0.04 0.62 0.35 -0.55 8.40 8.86 1okjA1 ASP 6 HA 0.06 0.03 0.94 -0.75 4.63 4.90 1okjA1 ASP 6 HB2 0.05 0.07 -0.23 -0.04 2.71 2.55 1okjA1 ASP 6 HB3 0.06 -0.02 -0.00 -0.04 2.70 2.69 1okjA1 THR 7 H 0.06 0.13 0.20 -0.55 8.28 8.13 1okjA1 THR 7 HA 0.06 0.32 0.83 -0.75 4.39 4.86 1okjA1 THR 7 HB 0.32 0.03 0.10 -0.04 4.32 4.74 1okjA1 THR 7 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1okjA1 ALA 8 H 0.06 -0.01 0.11 -0.55 8.40 8.01 1okjA1 ALA 8 HA 0.03 0.04 0.33 -0.75 4.34 3.99 1okjA1 ALA 8 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 1okjA1 THR 9 H 0.09 0.16 -0.16 -0.55 8.28 7.82 1okjA1 THR 9 HA 0.09 0.15 1.03 -0.75 4.39 4.91 1okjA1 THR 9 HB 0.08 -0.04 0.27 -0.04 4.32 4.59 1okjA1 THR 9 HG23 0.08 0.00 -0.03 -0.04 1.22 1.23 1okjA1 GLU 10 H 0.07 0.13 0.18 -0.55 8.60 8.44 1okjA1 GLU 10 HA 0.11 0.14 0.46 -0.75 4.29 4.24 1okjA1 GLU 10 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1okjA1 GLU 10 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1okjA1 GLU 10 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 1okjA1 GLU 10 HG3 0.06 0.03 0.07 -0.04 2.34 2.46 1okjA1 ALA 11 H 0.03 -0.11 -0.44 -0.55 8.40 7.34 1okjA1 ALA 11 HA -0.24 0.23 1.10 -0.75 4.34 4.67 1okjA1 ALA 11 HB3 -0.16 -0.01 -0.01 -0.04 1.41 1.19 1okjA1 CYS 12 H -0.34 0.61 0.29 -0.55 8.50 8.51 1okjA1 CYS 12 HA -0.09 0.41 1.00 -0.75 4.58 5.14 1okjA1 CYS 12 HB2 -0.15 -0.07 -0.03 -0.04 2.97 2.68 1okjA1 CYS 12 HB3 -0.22 0.01 0.08 -0.04 2.97 2.80 1okjA1 SER 13 H -0.01 0.51 0.39 -0.55 8.46 8.80 1okjA1 SER 13 HA 0.01 0.16 0.71 -0.75 4.49 4.63 1okjA1 SER 13 HB2 0.20 0.21 0.28 -0.04 3.95 4.60 1okjA1 SER 13 HB3 0.13 0.06 0.01 -0.04 3.93 4.09 1okjA1 VAL 14 H 0.11 0.41 0.33 -0.55 8.24 8.54 1okjA1 VAL 14 HA 0.06 0.35 1.04 -0.75 4.13 4.83 1okjA1 VAL 14 HB 0.10 -0.02 -0.02 -0.04 2.12 2.14 1okjA1 VAL 14 HG13 0.05 0.04 -0.04 -0.04 0.97 0.97 1okjA1 VAL 14 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 1okjA1 ALA 15 H 0.05 0.55 0.30 -0.55 8.40 8.76 1okjA1 ALA 15 HA 0.03 0.28 0.82 -0.75 4.34 4.72 1okjA1 ALA 15 HB3 0.07 -0.01 -0.28 -0.04 1.41 1.15 1okjA1 LEU 16 H 0.02 0.71 0.31 -0.55 8.37 8.87 1okjA1 LEU 16 HA 0.08 0.24 1.16 -0.75 4.35 5.07 1okjA1 LEU 16 HB2 0.02 -0.06 -0.03 -0.04 1.64 1.54 1okjA1 LEU 16 HB3 -0.00 0.02 0.17 -0.04 1.64 1.79 1okjA1 LEU 16 HG 0.01 0.02 -0.45 -0.04 1.64 1.17 1okjA1 LEU 16 HD13 0.04 0.03 -0.16 -0.04 0.93 0.80 1okjA1 LEU 16 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 1okjA1 TRP 17 H 0.23 0.78 0.37 -0.55 7.97 8.80 1okjA1 TRP 17 HA -0.01 0.15 0.76 -0.75 4.62 4.77 1okjA1 TRP 17 HB2 -0.01 -0.04 -0.02 -0.04 3.23 3.12 1okjA1 TRP 17 HB3 -0.03 -0.02 0.22 -0.04 3.23 3.36 1okjA1 TRP 17 HD1 -0.03 -0.03 -0.30 -0.04 7.22 6.82 1okjA1 TRP 17 HE1 -0.00 0.04 -0.15 -0.04 10.20 10.05 1okjA1 TRP 17 HE3 0.01 -0.04 -0.17 -0.04 7.59 7.34 1okjA1 TRP 17 HZ2 0.01 0.10 -0.14 -0.04 7.44 7.37 1okjA1 TRP 17 HZ3 0.03 0.01 -0.12 -0.04 7.13 7.01 1okjA1 TRP 17 HH2 0.02 0.03 -0.08 -0.04 7.19 7.12 1okjA1 ASN 18 H -0.49 0.55 0.09 -0.55 8.53 8.14 1okjA1 ASN 18 HA -0.04 0.24 0.97 -0.75 4.76 5.18 1okjA1 ASN 18 HB2 -0.08 -0.02 -0.12 -0.04 2.88 2.62 1okjA1 ASN 18 HB3 -0.16 -0.03 0.26 -0.04 2.79 2.83 1okjA1 ASN 18 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.95 1okjA1 ASN 18 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.58 1okjA1 ASP 19 H -0.03 0.61 0.11 -0.55 8.40 8.54 1okjA1 ASP 19 HA 0.10 0.01 0.45 -0.75 4.63 4.43 1okjA1 ASP 19 HB2 -0.13 0.18 0.19 -0.04 2.71 2.91 1okjA1 ASP 19 HB3 -0.04 -0.01 0.07 -0.04 2.70 2.67 1okjA1 GLY 20 H -0.57 0.22 -0.39 -0.55 8.43 7.15 1okjA1 GLY 20 HA2 -0.93 0.04 0.30 -0.51 4.01 2.91 1okjA1 GLY 20 HA3 -0.32 0.07 0.32 -0.51 4.01 3.58 1okjA1 THR 21 H -0.40 0.33 0.21 -0.55 8.28 7.88 1okjA1 THR 21 HA -0.21 0.11 0.69 -0.75 4.39 4.22 1okjA1 THR 21 HB -0.18 0.04 0.26 -0.04 4.32 4.40 1okjA1 THR 21 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 1okjA1 VAL 22 H -0.16 0.22 0.22 -0.55 8.24 7.96 1okjA1 VAL 22 HA -0.10 0.32 1.00 -0.75 4.13 4.59 1okjA1 VAL 22 HB 0.02 -0.07 -0.05 -0.04 2.12 1.98 1okjA1 VAL 22 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 1okjA1 VAL 22 HG23 -0.04 0.01 0.13 -0.04 0.95 1.01 1okjA1 ASN 23 H -0.04 0.58 0.27 -0.55 8.53 8.80 1okjA1 ASN 23 HA -0.08 0.17 0.93 -0.75 4.76 5.02 1okjA1 ASN 23 HB2 -0.05 -0.01 0.18 -0.04 2.88 2.95 1okjA1 ASN 23 HB3 -0.09 -0.00 0.03 -0.04 2.79 2.68 1okjA1 ASN 23 HD21 -0.05 0.05 -0.09 -0.04 7.03 6.90 1okjA1 ASN 23 HD22 -0.05 0.02 -0.06 -0.04 7.74 7.61 1okjA1 ALA 24 H -0.10 0.27 0.14 -0.55 8.40 8.16 1okjA1 ALA 24 HA -0.06 0.22 1.08 -0.75 4.34 4.83 1okjA1 ALA 24 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 1okjA1 HIS 25 H 0.09 0.58 0.44 -0.55 8.41 8.97 1okjA1 HIS 25 HA 0.07 0.20 0.83 -0.75 4.63 4.97 1okjA1 HIS 25 HB2 0.03 -0.08 0.11 -0.04 3.26 3.28 1okjA1 HIS 25 HB3 0.02 0.01 0.04 -0.04 3.20 3.23 1okjA1 HIS 25 HD2 0.01 0.07 -0.01 -0.04 6.97 7.00 1okjA1 HIS 25 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1okjA1 PHE 26 H 0.24 0.34 0.21 -0.55 8.34 8.58 1okjA1 PHE 26 HA 0.04 0.10 0.85 -0.75 4.62 4.86 1okjA1 PHE 26 HB2 0.04 -0.03 -0.15 -0.04 3.15 2.97 1okjA1 PHE 26 HB3 0.04 0.03 0.02 -0.04 3.06 3.10 1okjA1 PHE 26 HD2 0.02 -0.07 -0.12 -0.04 7.28 7.07 1okjA1 PHE 26 HE2 0.01 0.15 -0.14 -0.04 7.38 7.36 1okjA1 PHE 26 HZ 0.02 -0.10 -0.15 -0.04 7.32 7.05 1okjA1 GLU 27 H -0.76 0.46 0.33 -0.55 8.60 8.09 1okjA1 GLU 27 HA -0.16 0.11 0.63 -0.75 4.29 4.11 1okjA1 GLU 27 HB2 -0.17 -0.01 -0.10 -0.04 2.09 1.76 1okjA1 GLU 27 HB3 -0.14 0.11 0.06 -0.04 1.99 1.98 1okjA1 GLU 27 HG2 -0.05 0.01 0.12 -0.04 2.34 2.39 1okjA1 GLU 27 HG3 -0.04 0.08 -0.35 -0.04 2.34 1.99 1okjA1 LEU 28 H -0.13 0.18 0.18 -0.55 8.37 8.05 1okjA1 LEU 28 HA -0.19 0.13 0.85 -0.75 4.35 4.38 1okjA1 LEU 28 HB2 -0.06 -0.03 0.14 -0.04 1.64 1.65 1okjA1 LEU 28 HB3 -0.05 0.12 0.04 -0.04 1.64 1.71 1okjA1 LEU 28 HG -0.02 -0.07 -0.05 -0.04 1.64 1.47 1okjA1 LEU 28 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1okjA1 LEU 28 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1okjA1 CYS 29 H -0.17 0.54 0.31 -0.55 8.50 8.64 1okjA1 CYS 29 HA -0.19 0.02 0.49 -0.75 4.58 4.15 1okjA1 CYS 29 HB2 -0.34 -0.06 0.06 -0.04 2.97 2.59 1okjA1 CYS 29 HB3 -0.55 0.45 0.21 -0.04 2.97 3.04 1okjA1 PRO 30 HA -0.03 0.10 0.40 -0.51 4.44 4.40 1okjA1 PRO 30 HB2 -0.02 -0.13 0.09 -0.04 2.28 2.17 1okjA1 PRO 30 HB3 -0.04 0.08 0.09 -0.04 2.02 2.11 1okjA1 PRO 30 HG2 -0.04 0.16 -0.21 -0.04 2.03 1.90 1okjA1 PRO 30 HG3 -0.05 0.00 -0.01 -0.04 2.03 1.93 1okjA1 PRO 30 HD2 -0.13 0.19 0.18 -0.04 3.68 3.88 1okjA1 PRO 30 HD3 -0.09 0.18 0.19 -0.04 3.65 3.89 1okjA1 ARG 31 H -0.00 0.13 0.09 -0.55 8.46 8.12 1okjA1 ARG 31 HA 0.03 0.09 0.36 -0.75 4.34 4.07 1okjA1 ARG 31 HB2 0.01 -0.04 0.13 -0.04 1.90 1.95 1okjA1 ARG 31 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1okjA1 ARG 31 HG2 0.01 0.03 0.06 -0.04 1.67 1.74 1okjA1 ARG 31 HG3 0.01 -0.01 0.09 -0.04 1.67 1.71 1okjA1 ARG 31 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1okjA1 ARG 31 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1okjA1 GLU 32 H 0.00 0.08 -0.26 -0.55 8.60 7.88 1okjA1 GLU 32 HA 0.03 0.11 0.58 -0.75 4.29 4.25 1okjA1 GLU 32 HB2 0.01 0.04 0.07 -0.04 2.09 2.16 1okjA1 GLU 32 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.07 1okjA1 GLU 32 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1okjA1 GLU 32 HG3 0.01 -0.15 -0.05 -0.04 2.34 2.11 1okjA1 HIS 33 H 0.13 0.36 0.04 -0.55 8.41 8.40 1okjA1 HIS 33 HA -0.02 0.24 0.18 -0.75 4.63 4.28 1okjA1 HIS 33 HB2 -0.01 0.07 0.13 -0.04 3.26 3.42 1okjA1 HIS 33 HB3 -0.01 -0.12 0.09 -0.04 3.20 3.11 1okjA1 HIS 33 HD2 -0.02 -0.07 -0.08 -0.04 6.97 6.76 1okjA1 HIS 33 HE1 -0.01 0.30 -0.03 -0.04 7.75 7.96 1okjA1 THR 34 H 0.08 0.10 -0.12 -0.55 8.28 7.80 1okjA1 THR 34 HA -0.10 0.24 0.88 -0.75 4.39 4.66 1okjA1 THR 34 HB 0.01 -0.05 0.14 -0.04 4.32 4.37 1okjA1 THR 34 HG23 0.15 0.00 -0.08 -0.04 1.22 1.25 1okjA1 GLN 35 H -0.02 0.54 -0.28 -0.55 8.47 8.16 1okjA1 GLN 35 HA -0.02 0.03 0.32 -0.75 4.36 3.94 1okjA1 GLN 35 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 1okjA1 GLN 35 HB3 -0.03 0.24 0.09 -0.04 2.02 2.28 1okjA1 GLN 35 HG2 -0.03 0.02 -0.19 -0.04 2.40 2.16 1okjA1 GLN 35 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.41 1okjA1 GLN 35 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.88 1okjA1 GLN 35 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.62 1okjA1 ARG 36 H -0.07 0.09 -0.62 -0.55 8.46 7.31 1okjA1 ARG 36 HA -0.05 0.22 0.88 -0.75 4.34 4.64 1okjA1 ARG 36 HB2 -0.09 0.04 -0.04 -0.04 1.90 1.77 1okjA1 ARG 36 HB3 -0.08 -0.02 -0.00 -0.04 1.80 1.65 1okjA1 ARG 36 HG2 -0.06 -0.04 -0.17 -0.04 1.67 1.36 1okjA1 ARG 36 HG3 -0.08 0.04 -0.04 -0.04 1.67 1.55 1okjA1 ARG 36 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 1okjA1 ARG 36 HD3 -0.06 0.00 0.06 -0.04 3.22 3.18 1okjA1 ILE 37 H -0.04 0.49 -0.01 -0.55 8.25 8.14 1okjA1 ILE 37 HA -0.02 0.02 0.32 -0.75 4.18 3.75 1okjA1 ILE 37 HB -0.01 0.09 0.15 -0.04 1.89 2.08 1okjA1 ILE 37 HG12 -0.05 -0.02 0.12 -0.04 1.49 1.49 1okjA1 ILE 37 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.15 1okjA1 ILE 37 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1okjA1 ILE 37 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 1okjA1 LEU 38 H -0.01 0.20 -0.11 -0.55 8.37 7.90 1okjA1 LEU 38 HA 0.00 0.04 0.36 -0.75 4.35 3.99 1okjA1 LEU 38 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1okjA1 LEU 38 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.54 1okjA1 LEU 38 HG -0.00 0.04 -0.02 -0.04 1.64 1.61 1okjA1 LEU 38 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1okjA1 LEU 38 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1okjA1 PRO 39 HA -0.01 0.04 0.41 -0.51 4.44 4.36 1okjA1 PRO 39 HB2 -0.05 0.09 0.07 -0.04 2.28 2.34 1okjA1 PRO 39 HB3 -0.04 0.02 0.07 -0.04 2.02 2.02 1okjA1 PRO 39 HG2 -0.03 0.13 0.12 -0.04 2.03 2.21 1okjA1 PRO 39 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1okjA1 PRO 39 HD2 -0.03 -0.07 -0.52 -0.04 3.68 3.01 1okjA1 PRO 39 HD3 -0.02 0.05 -0.04 -0.04 3.65 3.61 1okjA1 MET 40 H -0.03 0.63 -0.23 -0.55 8.47 8.29 1okjA1 MET 40 HA -0.03 -0.00 0.34 -0.75 4.52 4.07 1okjA1 MET 40 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 1okjA1 MET 40 HB3 0.12 -0.11 -0.02 -0.04 2.03 1.98 1okjA1 MET 40 HG2 -0.14 -0.05 -0.03 -0.04 2.63 2.36 1okjA1 MET 40 HG3 -0.06 0.46 0.00 -0.04 2.56 2.92 1okjA1 MET 40 HE3 -0.05 -0.02 -0.23 -0.04 2.10 1.76 1okjA1 VAL 41 H 0.02 0.61 -0.09 -0.55 8.24 8.23 1okjA1 VAL 41 HA 0.05 -0.01 0.39 -0.75 4.13 3.81 1okjA1 VAL 41 HB 0.02 0.08 0.13 -0.04 2.12 2.31 1okjA1 VAL 41 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1okjA1 VAL 41 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1okjA1 GLN 42 H 0.02 0.65 -0.11 -0.55 8.47 8.48 1okjA1 GLN 42 HA 0.02 0.01 0.41 -0.75 4.36 4.05 1okjA1 GLN 42 HB2 0.01 0.08 0.12 -0.04 2.15 2.31 1okjA1 GLN 42 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 1okjA1 GLN 42 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.30 1okjA1 GLN 42 HG3 0.00 0.53 0.06 -0.04 2.39 2.95 1okjA1 GLN 42 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 1okjA1 GLN 42 HE22 -0.01 -0.06 -0.52 -0.04 7.69 7.06 1okjA1 ASP 43 H 0.04 0.63 -0.10 -0.55 8.40 8.43 1okjA1 ASP 43 HA 0.05 0.01 0.40 -0.75 4.63 4.33 1okjA1 ASP 43 HB2 0.02 0.00 0.08 -0.04 2.71 2.78 1okjA1 ASP 43 HB3 0.14 0.07 0.12 -0.04 2.70 3.00 1okjA1 ILE 44 H 0.11 0.55 -0.17 -0.55 8.25 8.19 1okjA1 ILE 44 HA 0.01 0.03 0.38 -0.75 4.18 3.84 1okjA1 ILE 44 HB 0.05 0.06 0.10 -0.04 1.89 2.06 1okjA1 ILE 44 HG12 -0.16 -0.03 -0.19 -0.04 1.49 1.07 1okjA1 ILE 44 HG13 0.21 0.12 -0.00 -0.04 1.21 1.50 1okjA1 ILE 44 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.68 1okjA1 ILE 44 HD13 0.04 -0.04 -0.19 -0.04 0.88 0.65 1okjA1 LEU 45 H 0.03 0.58 -0.11 -0.55 8.37 8.32 1okjA1 LEU 45 HA 0.01 -0.02 0.33 -0.75 4.35 3.92 1okjA1 LEU 45 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1okjA1 LEU 45 HB3 0.01 0.11 -0.03 -0.04 1.64 1.69 1okjA1 LEU 45 HG 0.02 0.18 0.06 -0.04 1.64 1.86 1okjA1 LEU 45 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.77 1okjA1 LEU 45 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 1okjA1 THR 46 H 0.02 0.52 -0.14 -0.55 8.28 8.13 1okjA1 THR 46 HA 0.01 0.06 0.45 -0.75 4.39 4.15 1okjA1 THR 46 HB 0.02 0.05 0.15 -0.04 4.32 4.50 1okjA1 THR 46 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1okjA1 THR 47 H 0.02 0.58 -0.04 -0.55 8.28 8.29 1okjA1 THR 47 HA 0.00 0.01 0.40 -0.75 4.39 4.05 1okjA1 THR 47 HB 0.00 0.07 0.10 -0.04 4.32 4.46 1okjA1 THR 47 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1okjA1 SER 48 H -0.01 0.37 -0.40 -0.55 8.46 7.88 1okjA1 SER 48 HA -0.03 0.10 0.66 -0.75 4.49 4.47 1okjA1 SER 48 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.90 1okjA1 SER 48 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.92 1okjA1 GLY 49 H -0.00 0.34 -0.44 -0.55 8.43 7.78 1okjA1 GLY 49 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1okjA1 GLY 49 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 1okjA1 THR 50 H -0.00 0.21 -0.27 -0.55 8.28 7.66 1okjA1 THR 50 HA -0.00 0.14 0.64 -0.75 4.39 4.42 1okjA1 THR 50 HB -0.00 -0.06 -0.06 -0.04 4.32 4.16 1okjA1 THR 50 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.95 1okjA1 SER 51 H 0.00 0.22 0.10 -0.55 8.46 8.24 1okjA1 SER 51 HA 0.00 0.20 0.90 -0.75 4.49 4.84 1okjA1 SER 51 HB2 0.00 0.13 -0.07 -0.04 3.95 3.97 1okjA1 SER 51 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1okjA1 LEU 52 H 0.01 0.21 0.09 -0.55 8.37 8.13 1okjA1 LEU 52 HA 0.01 0.06 0.31 -0.75 4.35 3.97 1okjA1 LEU 52 HB2 0.01 -0.03 0.08 -0.04 1.64 1.65 1okjA1 LEU 52 HB3 0.01 0.11 -0.07 -0.04 1.64 1.64 1okjA1 LEU 52 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 1okjA1 LEU 52 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1okjA1 LEU 52 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 1okjA1 THR 53 H 0.01 -0.01 -0.35 -0.55 8.28 7.37 1okjA1 THR 53 HA 0.01 0.15 0.37 -0.75 4.39 4.17 1okjA1 THR 53 HB 0.01 -0.04 0.06 -0.04 4.32 4.30 1okjA1 THR 53 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 1okjA1 ASP 54 H 0.01 0.52 -0.48 -0.55 8.40 7.89 1okjA1 ASP 54 HA 0.01 0.26 0.88 -0.75 4.63 5.03 1okjA1 ASP 54 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1okjA1 ASP 54 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1okjA1 ILE 55 H 0.01 0.38 -0.18 -0.55 8.25 7.91 1okjA1 ILE 55 HA 0.00 0.03 0.63 -0.75 4.18 4.09 1okjA1 ILE 55 HB -0.00 0.14 0.06 -0.04 1.89 2.04 1okjA1 ILE 55 HG12 0.01 -0.01 -0.17 -0.04 1.49 1.28 1okjA1 ILE 55 HG13 0.01 0.06 -0.19 -0.04 1.21 1.05 1okjA1 ILE 55 HG23 -0.02 -0.05 -0.15 -0.04 0.93 0.67 1okjA1 ILE 55 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 1okjA1 ASN 56 H -0.06 0.53 0.35 -0.55 8.53 8.80 1okjA1 ASN 56 HA -0.02 0.24 0.84 -0.75 4.76 5.08 1okjA1 ASN 56 HB2 -0.25 0.06 0.22 -0.04 2.88 2.86 1okjA1 ASN 56 HB3 -0.16 -0.03 0.12 -0.04 2.79 2.68 1okjA1 ASN 56 HD21 0.05 0.07 0.02 -0.04 7.03 7.14 1okjA1 ASN 56 HD22 0.07 0.01 0.05 -0.04 7.74 7.83 1okjA1 ALA 57 H -0.13 0.13 0.16 -0.55 8.40 8.01 1okjA1 ALA 57 HA -0.04 0.17 0.45 -0.75 4.34 4.17 1okjA1 ALA 57 HB3 -0.29 0.04 -0.13 -0.04 1.41 0.99 1okjA1 LEU 58 H 0.02 0.59 0.22 -0.55 8.37 8.64 1okjA1 LEU 58 HA 0.01 0.22 1.11 -0.75 4.35 4.93 1okjA1 LEU 58 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 1okjA1 LEU 58 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 1okjA1 LEU 58 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 1okjA1 LEU 58 HD13 0.01 0.07 -0.08 -0.04 0.93 0.89 1okjA1 LEU 58 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1okjA1 ALA 59 H 0.01 0.71 0.36 -0.55 8.40 8.93 1okjA1 ALA 59 HA -0.03 0.20 0.97 -0.75 4.34 4.71 1okjA1 ALA 59 HB3 -0.05 -0.03 -0.04 -0.04 1.41 1.25 1okjA1 TYR 60 H -0.34 0.69 0.36 -0.55 8.29 8.45 1okjA1 TYR 60 HA -0.01 0.25 1.03 -0.75 4.56 5.09 1okjA1 TYR 60 HB2 -0.02 -0.01 -0.07 -0.04 3.06 2.92 1okjA1 TYR 60 HB3 -0.01 0.04 -0.22 -0.04 2.98 2.75 1okjA1 TYR 60 HD2 -0.02 0.08 -0.49 -0.04 7.15 6.68 1okjA1 TYR 60 HE2 -0.02 0.08 -0.26 -0.04 6.85 6.61 1okjA1 GLY 61 H 0.11 0.41 0.35 -0.55 8.43 8.76 1okjA1 GLY 61 HA2 -0.04 0.23 0.68 -0.51 4.01 4.37 1okjA1 GLY 61 HA3 0.04 -0.17 0.44 -0.51 4.01 3.81 1okjA1 ARG 62 H -0.07 0.51 0.24 -0.55 8.46 8.59 1okjA1 ARG 62 HA 0.16 0.19 0.56 -0.75 4.34 4.50 1okjA1 ARG 62 HB2 0.04 0.12 0.06 -0.04 1.90 2.07 1okjA1 ARG 62 HB3 -0.09 -0.02 -0.04 -0.04 1.80 1.61 1okjA1 ARG 62 HG2 -0.09 0.05 -0.46 -0.04 1.67 1.13 1okjA1 ARG 62 HG3 -0.06 0.00 -0.34 -0.04 1.67 1.23 1okjA1 ARG 62 HD2 -0.05 0.10 -0.16 -0.04 3.22 3.07 1okjA1 ARG 62 HD3 -0.12 0.01 -0.52 -0.04 3.22 2.54 1okjA1 GLY 63 H -0.02 -0.02 -0.15 -0.55 8.43 7.69 1okjA1 GLY 63 HA2 -0.05 0.06 0.07 -0.51 4.01 3.58 1okjA1 GLY 63 HA3 -0.09 0.21 0.68 -0.51 4.01 4.29 1okjA1 PRO 64 HA -0.25 0.16 0.36 -0.51 4.44 4.20 1okjA1 PRO 64 HB2 -1.90 0.06 0.00 -0.04 2.28 0.40 1okjA1 PRO 64 HB3 -0.62 0.10 0.06 -0.04 2.02 1.52 1okjA1 PRO 64 HG2 -0.26 -0.03 -0.04 -0.04 2.03 1.67 1okjA1 PRO 64 HG3 -0.30 0.10 0.01 -0.04 2.03 1.79 1okjA1 PRO 64 HD2 -0.08 -0.12 0.27 -0.04 3.68 3.70 1okjA1 PRO 64 HD3 -0.14 0.19 0.20 -0.04 3.65 3.86 1okjA1 GLY 65 H -0.11 0.31 0.08 -0.55 8.43 8.16 1okjA1 GLY 65 HA2 0.18 0.03 0.31 -0.51 4.01 4.02 1okjA1 GLY 65 HA3 0.05 0.12 0.45 -0.51 4.01 4.12 1okjA1 SER 66 H 0.06 0.81 0.43 -0.55 8.46 9.21 1okjA1 SER 66 HA 0.11 0.11 0.67 -0.75 4.49 4.63 1okjA1 SER 66 HB2 0.03 0.08 0.14 -0.04 3.95 4.16 1okjA1 SER 66 HB3 -0.04 0.13 0.19 -0.04 3.93 4.18 1okjA1 PHE 67 H 0.22 0.18 0.22 -0.55 8.34 8.41 1okjA1 PHE 67 HA 0.01 0.13 0.42 -0.75 4.62 4.43 1okjA1 PHE 67 HB2 0.05 0.05 0.15 -0.04 3.15 3.36 1okjA1 PHE 67 HB3 0.02 -0.06 0.16 -0.04 3.06 3.14 1okjA1 PHE 67 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.21 1okjA1 PHE 67 HE2 0.06 0.03 -0.02 -0.04 7.38 7.41 1okjA1 PHE 67 HZ 0.04 0.04 -0.01 -0.04 7.32 7.35 1okjA1 THR 68 H 0.09 0.05 -0.03 -0.55 8.28 7.84 1okjA1 THR 68 HA -0.16 0.15 0.47 -0.75 4.39 4.10 1okjA1 THR 68 HB -0.08 -0.05 0.10 -0.04 4.32 4.25 1okjA1 THR 68 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.08 1okjA1 GLY 69 H -0.21 0.01 -0.14 -0.55 8.43 7.54 1okjA1 GLY 69 HA2 -0.57 -0.02 0.33 -0.51 4.01 3.24 1okjA1 GLY 69 HA3 -0.42 0.21 0.31 -0.51 4.01 3.60 1okjA1 VAL 70 H -0.09 0.43 -0.18 -0.55 8.24 7.86 1okjA1 VAL 70 HA -0.01 -0.15 0.08 -0.75 4.13 3.30 1okjA1 VAL 70 HB -0.04 -0.02 0.04 -0.04 2.12 2.05 1okjA1 VAL 70 HG13 -0.15 0.05 -0.02 -0.04 0.97 0.81 1okjA1 VAL 70 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 1okjA1 ARG 71 H -0.20 0.34 -0.26 -0.55 8.46 7.78 1okjA1 ARG 71 HA -0.14 0.04 0.35 -0.75 4.34 3.85 1okjA1 ARG 71 HB2 -0.24 0.09 0.12 -0.04 1.90 1.84 1okjA1 ARG 71 HB3 -0.16 -0.02 0.02 -0.04 1.80 1.60 1okjA1 ARG 71 HG2 -0.22 -0.01 0.05 -0.04 1.67 1.44 1okjA1 ARG 71 HG3 -0.44 0.13 0.12 -0.04 1.67 1.44 1okjA1 ARG 71 HD2 -0.96 0.01 0.03 -0.04 3.22 2.26 1okjA1 ARG 71 HD3 -0.27 -0.03 0.02 -0.04 3.22 2.89 1okjA1 ILE 72 H -0.09 0.47 -0.16 -0.55 8.25 7.92 1okjA1 ILE 72 HA -0.04 0.05 0.42 -0.75 4.18 3.85 1okjA1 ILE 72 HB 0.04 0.09 0.13 -0.04 1.89 2.11 1okjA1 ILE 72 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 1okjA1 ILE 72 HG13 -0.07 0.17 0.09 -0.04 1.21 1.36 1okjA1 ILE 72 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.80 1okjA1 ILE 72 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 1okjA1 GLY 73 H 0.01 0.43 -0.12 -0.55 8.43 8.20 1okjA1 GLY 73 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1okjA1 GLY 73 HA3 0.03 -0.05 0.22 -0.51 4.01 3.70 1okjA1 ILE 74 H -0.06 0.49 -0.25 -0.55 8.25 7.89 1okjA1 ILE 74 HA -0.18 -0.01 0.37 -0.75 4.18 3.60 1okjA1 ILE 74 HB -0.16 0.10 0.08 -0.04 1.89 1.87 1okjA1 ILE 74 HG12 -0.27 -0.09 -0.18 -0.04 1.49 0.91 1okjA1 ILE 74 HG13 -0.04 0.17 -0.04 -0.04 1.21 1.26 1okjA1 ILE 74 HG23 -0.40 0.00 -0.29 -0.04 0.93 0.19 1okjA1 ILE 74 HD13 -0.10 -0.01 -0.32 -0.04 0.88 0.41 1okjA1 GLY 75 H -0.08 0.65 -0.09 -0.55 8.43 8.36 1okjA1 GLY 75 HA2 -0.08 0.03 0.37 -0.51 4.01 3.83 1okjA1 GLY 75 HA3 -0.06 0.05 0.32 -0.51 4.01 3.81 1okjA1 ILE 76 H -0.03 0.53 -0.21 -0.55 8.25 7.99 1okjA1 ILE 76 HA -0.02 0.01 0.40 -0.75 4.18 3.82 1okjA1 ILE 76 HB -0.00 0.12 0.14 -0.04 1.89 2.11 1okjA1 ILE 76 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 1okjA1 ILE 76 HG13 -0.01 0.15 0.03 -0.04 1.21 1.34 1okjA1 ILE 76 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 1okjA1 ILE 76 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.71 1okjA1 ALA 77 H -0.03 0.56 -0.12 -0.55 8.40 8.27 1okjA1 ALA 77 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1okjA1 ALA 77 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1okjA1 GLN 78 H -0.08 0.69 -0.17 -0.55 8.47 8.36 1okjA1 GLN 78 HA -0.05 0.00 0.45 -0.75 4.36 4.01 1okjA1 GLN 78 HB2 -0.07 0.09 0.14 -0.04 2.15 2.27 1okjA1 GLN 78 HB3 -0.06 -0.06 -0.04 -0.04 2.02 1.82 1okjA1 GLN 78 HG2 -0.11 0.01 0.07 -0.04 2.40 2.33 1okjA1 GLN 78 HG3 -0.18 0.07 -0.02 -0.04 2.39 2.23 1okjA1 GLN 78 HE21 -0.07 -0.04 -0.01 -0.04 6.97 6.80 1okjA1 GLN 78 HE22 -0.09 0.44 0.11 -0.04 7.69 8.11 1okjA1 GLY 79 H -0.03 0.61 -0.11 -0.55 8.43 8.35 1okjA1 GLY 79 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.88 1okjA1 GLY 79 HA3 -0.02 0.04 0.32 -0.51 4.01 3.85 1okjA1 LEU 80 H -0.01 0.51 -0.18 -0.55 8.37 8.14 1okjA1 LEU 80 HA -0.00 0.02 0.43 -0.75 4.35 4.04 1okjA1 LEU 80 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1okjA1 LEU 80 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 1okjA1 LEU 80 HG 0.00 0.16 0.01 -0.04 1.64 1.77 1okjA1 LEU 80 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1okjA1 LEU 80 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 1okjA1 ALA 81 H -0.00 0.66 -0.06 -0.55 8.40 8.45 1okjA1 ALA 81 HA 0.01 0.03 0.36 -0.75 4.34 3.98 1okjA1 ALA 81 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1okjA1 LEU 82 H -0.01 0.70 -0.10 -0.55 8.37 8.41 1okjA1 LEU 82 HA -0.00 0.00 0.55 -0.75 4.35 4.14 1okjA1 LEU 82 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 1okjA1 LEU 82 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 1okjA1 LEU 82 HG -0.01 -0.04 0.06 -0.04 1.64 1.62 1okjA1 LEU 82 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1okjA1 LEU 82 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.57 1okjA1 GLY 83 H -0.00 0.37 -0.29 -0.55 8.43 7.96 1okjA1 GLY 83 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.87 1okjA1 GLY 83 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1okjA1 ALA 84 H 0.01 0.37 -0.23 -0.55 8.40 7.99 1okjA1 ALA 84 HA 0.01 0.13 0.76 -0.75 4.34 4.48 1okjA1 ALA 84 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1okjA1 GLU 85 H 0.01 0.21 -0.49 -0.55 8.60 7.78 1okjA1 GLU 85 HA 0.01 -0.06 0.37 -0.75 4.29 3.85 1okjA1 GLU 85 HB2 0.02 0.21 0.02 -0.04 2.09 2.30 1okjA1 GLU 85 HB3 0.02 -0.10 0.20 -0.04 1.99 2.07 1okjA1 GLU 85 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1okjA1 GLU 85 HG3 0.01 0.07 -0.19 -0.04 2.34 2.19 1okjA1 LEU 86 H 0.02 0.58 0.12 -0.55 8.37 8.55 1okjA1 LEU 86 HA 0.05 0.30 1.02 -0.75 4.35 4.97 1okjA1 LEU 86 HB2 0.02 -0.13 -0.06 -0.04 1.64 1.43 1okjA1 LEU 86 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 1okjA1 LEU 86 HG 0.01 0.10 -0.43 -0.04 1.64 1.27 1okjA1 LEU 86 HD13 0.02 0.12 -0.26 -0.04 0.93 0.77 1okjA1 LEU 86 HD23 -0.00 -0.01 -0.29 -0.04 0.89 0.55 1okjA1 PRO 87 HA 0.08 0.04 0.60 -0.51 4.44 4.64 1okjA1 PRO 87 HB2 0.16 0.00 -0.02 -0.04 2.28 2.38 1okjA1 PRO 87 HB3 0.11 -0.01 0.04 -0.04 2.02 2.12 1okjA1 PRO 87 HG2 0.24 -0.01 0.15 -0.04 2.03 2.38 1okjA1 PRO 87 HG3 0.30 0.05 0.10 -0.04 2.03 2.44 1okjA1 PRO 87 HD2 0.10 0.32 0.32 -0.04 3.68 4.38 1okjA1 PRO 87 HD3 0.10 0.13 0.16 -0.04 3.65 3.99 1okjA1 MET 88 H 0.10 0.59 0.33 -0.55 8.47 8.95 1okjA1 MET 88 HA 0.11 0.34 1.09 -0.75 4.52 5.31 1okjA1 MET 88 HB2 0.18 0.01 -0.03 -0.04 2.15 2.27 1okjA1 MET 88 HB3 0.32 -0.05 -0.01 -0.04 2.03 2.25 1okjA1 MET 88 HG2 0.07 0.04 -0.17 -0.04 2.63 2.53 1okjA1 MET 88 HG3 0.06 0.02 -0.17 -0.04 2.56 2.42 1okjA1 MET 88 HE3 -0.05 0.00 -0.26 -0.04 2.10 1.75 1okjA1 ILE 89 H 0.09 0.60 0.33 -0.55 8.25 8.72 1okjA1 ILE 89 HA -0.01 0.21 0.97 -0.75 4.18 4.60 1okjA1 ILE 89 HB -0.06 -0.13 0.04 -0.04 1.89 1.70 1okjA1 ILE 89 HG12 0.09 0.15 -0.28 -0.04 1.49 1.41 1okjA1 ILE 89 HG13 0.06 -0.03 -0.53 -0.04 1.21 0.67 1okjA1 ILE 89 HG23 -0.08 0.02 -0.21 -0.04 0.93 0.62 1okjA1 ILE 89 HD13 0.07 0.00 -0.22 -0.04 0.88 0.69 1okjA1 GLY 90 H -0.19 0.24 0.09 -0.55 8.43 8.02 1okjA1 GLY 90 HA2 -1.59 0.15 0.69 -0.51 4.01 2.75 1okjA1 GLY 90 HA3 -0.51 0.05 0.30 -0.51 4.01 3.33 1okjA1 VAL 91 H -0.40 0.65 0.38 -0.55 8.24 8.32 1okjA1 VAL 91 HA -0.15 0.20 0.99 -0.75 4.13 4.42 1okjA1 VAL 91 HB -0.13 -0.08 -0.02 -0.04 2.12 1.86 1okjA1 VAL 91 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 1okjA1 VAL 91 HG23 -0.15 0.06 -0.24 -0.04 0.95 0.58 1okjA1 SER 92 H -0.10 0.20 0.11 -0.55 8.46 8.12 1okjA1 SER 92 HA -0.06 0.27 0.48 -0.75 4.49 4.42 1okjA1 SER 92 HB2 -0.01 0.19 0.12 -0.04 3.95 4.21 1okjA1 SER 92 HB3 -0.08 -0.03 0.14 -0.04 3.93 3.92 1okjA1 THR 93 H -0.05 0.64 0.15 -0.55 8.28 8.47 1okjA1 THR 93 HA -0.04 0.09 0.41 -0.75 4.39 4.10 1okjA1 THR 93 HB 0.01 -0.04 -0.00 -0.04 4.32 4.25 1okjA1 THR 93 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 1okjA1 LEU 94 H -0.01 0.15 -0.20 -0.55 8.37 7.76 1okjA1 LEU 94 HA 0.02 0.11 0.33 -0.75 4.35 4.05 1okjA1 LEU 94 HB2 0.18 -0.02 -0.03 -0.04 1.64 1.73 1okjA1 LEU 94 HB3 0.13 0.06 -0.17 -0.04 1.64 1.62 1okjA1 LEU 94 HG 0.03 -0.05 -0.07 -0.04 1.64 1.50 1okjA1 LEU 94 HD13 0.04 0.03 -0.19 -0.04 0.93 0.77 1okjA1 LEU 94 HD23 0.08 0.01 -0.28 -0.04 0.89 0.66 1okjA1 MET 95 H -0.13 0.10 -0.24 -0.55 8.47 7.65 1okjA1 MET 95 HA -1.14 0.08 0.23 -0.75 4.52 2.93 1okjA1 MET 95 HB2 -0.67 0.01 0.01 -0.04 2.15 1.45 1okjA1 MET 95 HB3 -0.36 0.07 -0.02 -0.04 2.03 1.68 1okjA1 MET 95 HG2 -0.74 0.01 -0.16 -0.04 2.63 1.70 1okjA1 MET 95 HG3 -1.12 -0.00 -0.08 -0.04 2.56 1.32 1okjA1 MET 95 HE3 -0.05 0.01 -0.05 -0.04 2.10 1.97 1okjA1 THR 96 H -0.20 0.39 -0.51 -0.55 8.28 7.42 1okjA1 THR 96 HA -0.17 0.14 0.17 -0.75 4.39 3.77 1okjA1 THR 96 HB -0.06 0.06 -0.04 -0.04 4.32 4.24 1okjA1 THR 96 HG23 -0.02 -0.05 -0.31 -0.04 1.22 0.79 1okjA1 MET 97 H -0.12 0.41 -0.43 -0.55 8.47 7.78 1okjA1 MET 97 HA -0.05 0.03 0.36 -0.75 4.52 4.11 1okjA1 MET 97 HB2 -0.03 0.12 0.01 -0.04 2.15 2.22 1okjA1 MET 97 HB3 0.00 -0.04 -0.18 -0.04 2.03 1.76 1okjA1 MET 97 HG2 0.02 0.03 -0.51 -0.04 2.63 2.13 1okjA1 MET 97 HG3 0.01 0.08 -0.14 -0.04 2.56 2.47 1okjA1 MET 97 HE3 0.07 0.00 -0.17 -0.04 2.10 1.96 1okjA1 ALA 98 H -0.34 0.44 -0.34 -0.55 8.40 7.61 1okjA1 ALA 98 HA -0.25 -0.03 0.28 -0.75 4.34 3.60 1okjA1 ALA 98 HB3 -1.07 0.04 -0.02 -0.04 1.41 0.32 1okjA1 GLN 99 H -0.63 0.75 -0.10 -0.55 8.47 7.94 1okjA1 GLN 99 HA 0.51 0.03 0.26 -0.75 4.36 4.40 1okjA1 GLN 99 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1okjA1 GLN 99 HB3 -0.09 0.09 0.06 -0.04 2.02 2.04 1okjA1 GLN 99 HG2 0.11 0.18 0.04 -0.04 2.40 2.69 1okjA1 GLN 99 HG3 0.18 -0.05 -0.19 -0.04 2.39 2.29 1okjA1 GLN 99 HE21 0.35 0.05 -0.05 -0.04 6.97 7.28 1okjA1 GLN 99 HE22 0.34 -0.02 -0.05 -0.04 7.69 7.92 1okjA1 GLY 100 H -0.06 0.17 -0.92 -0.55 8.43 7.08 1okjA1 GLY 100 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 1okjA1 GLY 100 HA3 0.00 -0.00 0.24 -0.51 4.01 3.74 1okjA1 ALA 101 H 0.04 0.47 -0.06 -0.55 8.40 8.30 1okjA1 ALA 101 HA 0.04 0.16 0.42 -0.75 4.34 4.21 1okjA1 ALA 101 HB3 0.09 -0.01 0.06 -0.04 1.41 1.50 1okjA1 TRP 102 H 0.45 0.44 -0.24 -0.55 7.97 8.08 1okjA1 TRP 102 HA 0.12 -0.19 0.25 -0.75 4.62 4.05 1okjA1 TRP 102 HB2 0.44 0.08 -0.01 -0.04 3.23 3.70 1okjA1 TRP 102 HB3 0.34 0.05 -0.05 -0.04 3.23 3.52 1okjA1 TRP 102 HD1 0.02 0.35 -0.23 -0.04 7.22 7.32 1okjA1 TRP 102 HE1 -0.05 -0.02 -0.03 -0.04 10.20 10.06 1okjA1 TRP 102 HE3 0.12 0.06 -0.29 -0.04 7.59 7.43 1okjA1 TRP 102 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.32 1okjA1 TRP 102 HZ3 0.05 -0.03 -0.08 -0.04 7.13 7.03 1okjA1 TRP 102 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 1okjA1 ARG 103 H 0.21 0.25 -0.68 -0.55 8.46 7.69 1okjA1 ARG 103 HA -0.20 0.10 0.47 -0.75 4.34 3.95 1okjA1 ARG 103 HB2 0.23 0.11 0.07 -0.04 1.90 2.27 1okjA1 ARG 103 HB3 0.06 0.05 0.07 -0.04 1.80 1.93 1okjA1 ARG 103 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.57 1okjA1 ARG 103 HG3 0.12 -0.01 -0.01 -0.04 1.67 1.73 1okjA1 ARG 103 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.12 1okjA1 ARG 103 HD3 0.10 -0.04 -0.11 -0.04 3.22 3.13 1okjA1 LYS 104 H -0.02 0.35 -0.04 -0.55 8.42 8.15 1okjA1 LYS 104 HA -0.07 0.06 0.59 -0.75 4.32 4.14 1okjA1 LYS 104 HB2 -0.03 0.06 0.17 -0.04 1.87 2.03 1okjA1 LYS 104 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.66 1okjA1 LYS 104 HG2 -0.05 -0.05 0.02 -0.04 1.46 1.34 1okjA1 LYS 104 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 1okjA1 LYS 104 HD2 -0.03 0.07 -0.02 -0.04 1.69 1.67 1okjA1 LYS 104 HD3 -0.04 -0.05 0.06 -0.04 1.68 1.61 1okjA1 LYS 104 HE2 -0.07 0.03 0.09 -0.04 2.99 3.00 1okjA1 LYS 104 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.85 1okjA1 ASN 105 H -0.08 0.43 0.00 -0.55 8.53 8.33 1okjA1 ASN 105 HA -0.11 0.22 0.94 -0.75 4.76 5.06 1okjA1 ASN 105 HB2 -0.05 -0.03 0.01 -0.04 2.88 2.77 1okjA1 ASN 105 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.71 1okjA1 ASN 105 HD21 0.00 0.00 0.10 -0.04 7.03 7.09 1okjA1 ASN 105 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.64 1okjA1 GLY 106 H -0.06 -0.35 0.18 -0.55 8.43 7.65 1okjA1 GLY 106 HA2 -0.60 0.28 0.35 -0.51 4.01 3.52 1okjA1 GLY 106 HA3 -0.17 0.05 0.41 -0.51 4.01 3.79 1okjA1 ALA 107 H 0.07 -0.16 0.01 -0.55 8.40 7.77 1okjA1 ALA 107 HA 0.13 0.01 0.33 -0.75 4.34 4.05 1okjA1 ALA 107 HB3 0.19 -0.01 -0.11 -0.04 1.41 1.44 1okjA1 THR 108 H 0.14 -0.09 0.24 -0.55 8.28 8.02 1okjA1 THR 108 HA 0.15 0.19 0.87 -0.75 4.39 4.85 1okjA1 THR 108 HB -0.06 0.06 0.14 -0.04 4.32 4.42 1okjA1 THR 108 HG23 0.13 0.08 -0.10 -0.04 1.22 1.29 1okjA1 ARG 109 H 0.10 -0.10 0.17 -0.55 8.46 8.07 1okjA1 ARG 109 HA 0.08 0.29 1.08 -0.75 4.34 5.03 1okjA1 ARG 109 HB2 -0.43 0.03 0.36 -0.04 1.90 1.82 1okjA1 ARG 109 HB3 -1.41 0.06 0.08 -0.04 1.80 0.49 1okjA1 ARG 109 HG2 -0.32 0.06 -0.14 -0.04 1.67 1.24 1okjA1 ARG 109 HG3 -0.21 -0.13 -0.05 -0.04 1.67 1.23 1okjA1 ARG 109 HD2 -0.33 -0.05 -0.00 -0.04 3.22 2.79 1okjA1 ARG 109 HD3 -0.62 0.26 0.08 -0.04 3.22 2.91 1okjA1 VAL 110 H 0.47 0.89 0.28 -0.55 8.24 9.32 1okjA1 VAL 110 HA 0.27 0.19 1.06 -0.75 4.13 4.90 1okjA1 VAL 110 HB 0.06 -0.02 0.02 -0.04 2.12 2.14 1okjA1 VAL 110 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.66 1okjA1 VAL 110 HG23 0.17 0.00 -0.20 -0.04 0.95 0.88 1okjA1 LEU 111 H 0.10 0.59 0.32 -0.55 8.37 8.84 1okjA1 LEU 111 HA -0.34 0.24 0.96 -0.75 4.35 4.46 1okjA1 LEU 111 HB2 -0.00 0.05 0.04 -0.04 1.64 1.69 1okjA1 LEU 111 HB3 0.35 -0.07 0.10 -0.04 1.64 1.98 1okjA1 LEU 111 HG -0.46 0.01 -0.05 -0.04 1.64 1.10 1okjA1 LEU 111 HD13 -0.99 0.02 -0.05 -0.04 0.93 -0.14 1okjA1 LEU 111 HD23 -0.10 0.00 -0.11 -0.04 0.89 0.64 1okjA1 ALA 112 H -0.23 0.50 0.15 -0.55 8.40 8.27 1okjA1 ALA 112 HA 0.20 0.13 0.73 -0.75 4.34 4.64 1okjA1 ALA 112 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.31 1okjA1 ALA 113 H 0.29 0.67 0.37 -0.55 8.40 9.19 1okjA1 ALA 113 HA 0.07 0.42 0.96 -0.75 4.34 5.04 1okjA1 ALA 113 HB3 -0.75 -0.00 -0.06 -0.04 1.41 0.56 1okjA1 ILE 114 H 0.13 0.77 0.28 -0.55 8.25 8.89 1okjA1 ILE 114 HA 0.05 -0.10 1.14 -0.75 4.18 4.51 1okjA1 ILE 114 HB 0.31 -0.02 0.07 -0.04 1.89 2.21 1okjA1 ILE 114 HG12 0.11 -0.03 -0.05 -0.04 1.49 1.48 1okjA1 ILE 114 HG13 0.13 0.01 -0.24 -0.04 1.21 1.07 1okjA1 ILE 114 HG23 0.14 0.04 -0.10 -0.04 0.93 0.97 1okjA1 ILE 114 HD13 0.11 0.00 -0.14 -0.04 0.88 0.81 1okjA1 ASP 115 H -0.06 0.00 0.10 -0.55 8.40 7.89 1okjA1 ASP 115 HA -0.05 0.13 0.45 -0.75 4.63 4.40 1okjA1 ASP 115 HB2 -0.39 -0.01 -0.09 -0.04 2.71 2.18 1okjA1 ASP 115 HB3 -0.13 -0.09 0.17 -0.04 2.70 2.61 1okjA1 ALA 116 H 0.03 0.28 0.22 -0.55 8.40 8.39 1okjA1 ALA 116 HA -0.13 0.11 0.65 -0.75 4.34 4.21 1okjA1 ALA 116 HB3 -0.69 -0.05 -0.14 -0.04 1.41 0.48 1okjA1 ARG 117 H -0.15 -0.01 -0.01 -0.55 8.46 7.74 1okjA1 ARG 117 HA 0.01 0.09 0.38 -0.75 4.34 4.07 1okjA1 ARG 117 HB2 -0.01 0.01 0.19 -0.04 1.90 2.05 1okjA1 ARG 117 HB3 0.01 0.04 0.14 -0.04 1.80 1.94 1okjA1 ARG 117 HG2 -0.09 -0.01 0.05 -0.04 1.67 1.58 1okjA1 ARG 117 HG3 -0.04 -0.16 0.08 -0.04 1.67 1.51 1okjA1 ARG 117 HD2 0.02 0.07 0.05 -0.04 3.22 3.31 1okjA1 ARG 117 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1okjA1 MET 118 H -0.02 0.02 0.09 -0.55 8.47 8.01 1okjA1 MET 118 HA 0.01 0.14 0.38 -0.75 4.52 4.29 1okjA1 MET 118 HB2 -0.04 -0.08 0.21 -0.04 2.15 2.20 1okjA1 MET 118 HB3 -0.04 -0.09 0.25 -0.04 2.03 2.11 1okjA1 MET 118 HG2 -0.01 -0.02 0.10 -0.04 2.63 2.66 1okjA1 MET 118 HG3 -0.03 0.03 0.09 -0.04 2.56 2.61 1okjA1 MET 118 HE3 -0.03 0.00 0.03 -0.04 2.10 2.07 1okjA1 GLY 119 H -0.07 0.09 0.13 -0.55 8.43 8.04 1okjA1 GLY 119 HA2 -0.07 0.26 0.69 -0.51 4.01 4.38 1okjA1 GLY 119 HA3 -0.20 -0.03 0.34 -0.51 4.01 3.61 1okjA1 GLU 120 H -0.07 -0.19 -0.36 -0.55 8.60 7.43 1okjA1 GLU 120 HA -0.15 0.09 0.13 -0.75 4.29 3.60 1okjA1 GLU 120 HB2 -0.09 -0.14 -0.14 -0.04 2.09 1.68 1okjA1 GLU 120 HB3 -0.12 0.04 -0.08 -0.04 1.99 1.79 1okjA1 GLU 120 HG2 -0.07 -0.11 -0.00 -0.04 2.34 2.12 1okjA1 GLU 120 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.26 1okjA1 VAL 121 H -0.11 0.33 0.26 -0.55 8.24 8.18 1okjA1 VAL 121 HA -0.06 -0.03 0.73 -0.75 4.13 4.01 1okjA1 VAL 121 HB 0.26 0.13 -0.15 -0.04 2.12 2.32 1okjA1 VAL 121 HG13 -0.10 0.02 -0.09 -0.04 0.97 0.76 1okjA1 VAL 121 HG23 0.14 0.04 -0.25 -0.04 0.95 0.84 1okjA1 TYR 122 H -0.05 0.52 0.28 -0.55 8.29 8.49 1okjA1 TYR 122 HA 0.10 0.18 0.82 -0.75 4.56 4.91 1okjA1 TYR 122 HB2 0.07 -0.11 0.17 -0.04 3.06 3.15 1okjA1 TYR 122 HB3 0.07 0.03 0.00 -0.04 2.98 3.04 1okjA1 TYR 122 HD2 0.07 0.06 -0.12 -0.04 7.15 7.11 1okjA1 TYR 122 HE2 0.06 0.10 -0.01 -0.04 6.85 6.96 1okjA1 TRP 123 H 0.34 0.78 0.48 -0.55 7.97 9.03 1okjA1 TRP 123 HA 0.02 0.38 1.05 -0.75 4.62 5.32 1okjA1 TRP 123 HB2 -0.06 -0.05 -0.14 -0.04 3.23 2.94 1okjA1 TRP 123 HB3 -0.02 0.06 0.05 -0.04 3.23 3.28 1okjA1 TRP 123 HD1 -0.04 0.11 -0.26 -0.04 7.22 6.98 1okjA1 TRP 123 HE1 -0.09 0.01 -0.16 -0.04 10.20 9.92 1okjA1 TRP 123 HE3 -0.19 -0.05 -0.10 -0.04 7.59 7.22 1okjA1 TRP 123 HZ2 -0.18 0.03 -0.15 -0.04 7.44 7.10 1okjA1 TRP 123 HZ3 0.01 -0.03 -0.16 -0.04 7.13 6.91 1okjA1 TRP 123 HH2 0.03 0.04 -0.10 -0.04 7.19 7.12 1okjA1 ALA 124 H -1.00 0.46 0.24 -0.55 8.40 7.56 1okjA1 ALA 124 HA -0.39 0.19 0.32 -0.75 4.34 3.71 1okjA1 ALA 124 HB3 -0.29 -0.00 -0.17 -0.04 1.41 0.90 1okjA1 GLU 125 H -0.41 0.23 0.05 -0.55 8.60 7.93 1okjA1 GLU 125 HA -0.38 0.23 0.95 -0.75 4.29 4.34 1okjA1 GLU 125 HB2 -0.07 -0.04 0.20 -0.04 2.09 2.13 1okjA1 GLU 125 HB3 -0.06 0.05 0.03 -0.04 1.99 1.97 1okjA1 GLU 125 HG2 -0.36 0.07 -0.07 -0.04 2.34 1.95 1okjA1 GLU 125 HG3 -0.43 -0.10 -0.28 -0.04 2.34 1.49 1okjA1 TYR 126 H 0.20 0.66 0.23 -0.55 8.29 8.83 1okjA1 TYR 126 HA 0.24 0.42 1.17 -0.75 4.56 5.64 1okjA1 TYR 126 HB2 -0.10 -0.05 -0.04 -0.04 3.06 2.82 1okjA1 TYR 126 HB3 0.04 -0.02 -0.15 -0.04 2.98 2.81 1okjA1 TYR 126 HD2 0.01 0.12 -0.38 -0.04 7.15 6.85 1okjA1 TYR 126 HE2 -0.04 -0.12 -0.34 -0.04 6.85 6.31 1okjA1 GLN 127 H 0.52 0.55 0.30 -0.55 8.47 9.31 1okjA1 GLN 127 HA 0.34 0.44 1.17 -0.75 4.36 5.56 1okjA1 GLN 127 HB2 0.16 -0.09 0.12 -0.04 2.15 2.30 1okjA1 GLN 127 HB3 0.01 0.08 0.03 -0.04 2.02 2.11 1okjA1 GLN 127 HG2 -0.11 0.03 -0.10 -0.04 2.40 2.17 1okjA1 GLN 127 HG3 0.38 -0.05 -0.29 -0.04 2.39 2.38 1okjA1 GLN 127 HE21 0.18 0.01 -0.05 -0.04 6.97 7.07 1okjA1 GLN 127 HE22 0.36 -0.01 -0.10 -0.04 7.69 7.90 1okjA1 ARG 128 H -0.21 0.48 0.26 -0.55 8.46 8.44 1okjA1 ARG 128 HA -0.27 0.22 0.91 -0.75 4.34 4.45 1okjA1 ARG 128 HB2 -1.03 -0.05 -0.27 -0.04 1.90 0.50 1okjA1 ARG 128 HB3 -2.64 -0.11 -0.26 -0.04 1.80 -1.25 1okjA1 ARG 128 HG2 -0.97 -0.02 0.17 -0.04 1.67 0.81 1okjA1 ARG 128 HG3 -0.60 0.06 0.05 -0.04 1.67 1.14 1okjA1 ARG 128 HD2 -1.98 -0.07 -0.13 -0.04 3.22 1.00 1okjA1 ARG 128 HD3 -0.94 0.14 0.00 -0.04 3.22 2.39 1okjA1 ASP 129 H -0.05 0.46 0.27 -0.55 8.40 8.53 1okjA1 ASP 129 HA -0.12 0.17 0.50 -0.75 4.63 4.43 1okjA1 ASP 129 HB2 -0.06 -0.15 0.25 -0.04 2.71 2.71 1okjA1 ASP 129 HB3 -0.06 0.10 0.15 -0.04 2.70 2.85 1okjA1 GLU 130 H -0.09 0.14 0.17 -0.55 8.60 8.28 1okjA1 GLU 130 HA -0.11 0.20 0.47 -0.75 4.29 4.10 1okjA1 GLU 130 HB2 -0.06 -0.02 0.15 -0.04 2.09 2.12 1okjA1 GLU 130 HB3 -0.06 0.01 0.02 -0.04 1.99 1.92 1okjA1 GLU 130 HG2 -0.04 -0.00 0.03 -0.04 2.34 2.28 1okjA1 GLU 130 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 1okjA1 ASN 131 H -0.10 -0.01 -0.11 -0.55 8.53 7.77 1okjA1 ASN 131 HA -0.10 0.18 0.48 -0.75 4.76 4.57 1okjA1 ASN 131 HB2 -0.09 -0.08 -0.01 -0.04 2.88 2.65 1okjA1 ASN 131 HB3 -0.09 0.08 0.07 -0.04 2.79 2.81 1okjA1 ASN 131 HD21 -0.03 0.04 0.02 -0.04 7.03 7.01 1okjA1 ASN 131 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.67 1okjA1 GLY 132 H -0.27 0.17 -0.74 -0.55 8.43 7.03 1okjA1 GLY 132 HA2 -0.65 0.12 0.12 -0.51 4.01 3.09 1okjA1 GLY 132 HA3 -0.47 0.17 0.50 -0.51 4.01 3.71 1okjA1 ILE 133 H -0.28 -0.07 -0.12 -0.55 8.25 7.23 1okjA1 ILE 133 HA -0.31 0.21 0.78 -0.75 4.18 4.11 1okjA1 ILE 133 HB -0.15 -0.12 0.03 -0.04 1.89 1.61 1okjA1 ILE 133 HG12 -0.15 0.09 -0.12 -0.04 1.49 1.26 1okjA1 ILE 133 HG13 -0.17 -0.00 -0.38 -0.04 1.21 0.62 1okjA1 ILE 133 HG23 -0.28 0.02 -0.18 -0.04 0.93 0.45 1okjA1 ILE 133 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 1okjA1 TRP 134 H -0.08 0.17 0.08 -0.55 7.97 7.59 1okjA1 TRP 134 HA -0.03 0.12 0.43 -0.75 4.62 4.39 1okjA1 TRP 134 HB2 -0.24 -0.03 0.06 -0.04 3.23 2.98 1okjA1 TRP 134 HB3 -0.19 -0.01 -0.15 -0.04 3.23 2.84 1okjA1 TRP 134 HD1 -0.21 -0.00 -0.03 -0.04 7.22 6.93 1okjA1 TRP 134 HE1 -0.17 0.05 -0.08 -0.04 10.20 9.96 1okjA1 TRP 134 HE3 0.09 -0.05 -0.44 -0.04 7.59 7.15 1okjA1 TRP 134 HZ2 0.03 0.06 -0.24 -0.04 7.44 7.24 1okjA1 TRP 134 HZ3 0.09 0.14 -0.36 -0.04 7.13 6.96 1okjA1 TRP 134 HH2 0.11 0.08 -0.32 -0.04 7.19 7.02 1okjA1 HIS 135 H 0.43 0.61 0.27 -0.55 8.41 9.18 1okjA1 HIS 135 HA 0.18 0.09 0.93 -0.75 4.63 5.08 1okjA1 HIS 135 HB2 0.12 0.17 0.21 -0.04 3.26 3.73 1okjA1 HIS 135 HB3 0.10 -0.06 0.12 -0.04 3.20 3.32 1okjA1 HIS 135 HD2 -0.06 0.12 0.19 -0.04 6.97 7.17 1okjA1 HIS 135 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1okjA1 GLY 136 H 0.20 0.07 0.25 -0.55 8.43 8.41 1okjA1 GLY 136 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 1okjA1 GLY 136 HA3 0.01 0.55 1.08 -0.51 4.01 5.14 1okjA1 GLU 137 H 0.19 0.10 0.11 -0.55 8.60 8.45 1okjA1 GLU 137 HA 0.13 0.04 0.33 -0.75 4.29 4.04 1okjA1 GLU 137 HB2 0.20 0.03 0.11 -0.04 2.09 2.39 1okjA1 GLU 137 HB3 0.09 0.05 0.05 -0.04 1.99 2.14 1okjA1 GLU 137 HG2 0.08 0.06 0.02 -0.04 2.34 2.46 1okjA1 GLU 137 HG3 0.20 -0.09 0.06 -0.04 2.34 2.47 1okjA1 GLU 138 H 0.04 -0.03 -0.29 -0.55 8.60 7.77 1okjA1 GLU 138 HA 0.03 0.15 0.46 -0.75 4.29 4.18 1okjA1 GLU 138 HB2 0.04 0.08 0.08 -0.04 2.09 2.24 1okjA1 GLU 138 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 1okjA1 GLU 138 HG2 0.04 0.10 -0.19 -0.04 2.34 2.25 1okjA1 GLU 138 HG3 0.05 0.05 -0.02 -0.04 2.34 2.37 1okjA1 THR 139 H -0.06 0.35 -0.27 -0.55 8.28 7.76 1okjA1 THR 139 HA 0.04 0.11 0.41 -0.75 4.39 4.19 1okjA1 THR 139 HB 0.05 -0.00 0.13 -0.04 4.32 4.46 1okjA1 THR 139 HG23 0.00 -0.01 0.12 -0.04 1.22 1.29 1okjA1 GLU 140 H -0.05 0.22 -0.47 -0.55 8.60 7.75 1okjA1 GLU 140 HA 0.00 0.19 0.61 -0.75 4.29 4.34 1okjA1 GLU 140 HB2 0.01 0.21 0.17 -0.04 2.09 2.44 1okjA1 GLU 140 HB3 0.03 -0.07 -0.02 -0.04 1.99 1.89 1okjA1 GLU 140 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1okjA1 GLU 140 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.27 1okjA1 ALA 141 H 0.16 0.47 0.45 -0.55 8.40 8.93 1okjA1 ALA 141 HA 0.11 0.08 0.50 -0.75 4.34 4.27 1okjA1 ALA 141 HB3 0.11 0.06 -0.05 -0.04 1.41 1.48 1okjA1 VAL 142 H 0.13 0.32 0.21 -0.55 8.24 8.35 1okjA1 VAL 142 HA 0.21 0.25 1.06 -0.75 4.13 4.89 1okjA1 VAL 142 HB 0.46 -0.06 0.03 -0.04 2.12 2.51 1okjA1 VAL 142 HG13 0.13 0.03 0.14 -0.04 0.97 1.24 1okjA1 VAL 142 HG23 0.01 -0.04 -0.14 -0.04 0.95 0.73 1okjA1 LEU 143 H -0.00 0.63 0.36 -0.55 8.37 8.81 1okjA1 LEU 143 HA -0.06 0.10 0.62 -0.75 4.35 4.26 1okjA1 LEU 143 HB2 -0.14 -0.08 0.07 -0.04 1.64 1.45 1okjA1 LEU 143 HB3 -0.06 0.15 -0.01 -0.04 1.64 1.68 1okjA1 LEU 143 HG -0.00 -0.04 -0.46 -0.04 1.64 1.10 1okjA1 LEU 143 HD13 -0.29 -0.01 -0.24 -0.04 0.93 0.35 1okjA1 LEU 143 HD23 -0.14 0.02 -0.18 -0.04 0.89 0.54 1okjA1 LYS 144 H -0.13 0.13 0.17 -0.55 8.42 8.03 1okjA1 LYS 144 HA -0.23 0.29 0.58 -0.75 4.32 4.20 1okjA1 LYS 144 HB2 -0.15 -0.06 0.14 -0.04 1.87 1.76 1okjA1 LYS 144 HB3 -0.21 0.05 0.06 -0.04 1.79 1.66 1okjA1 LYS 144 HG2 -0.15 -0.02 -0.13 -0.04 1.46 1.12 1okjA1 LYS 144 HG3 -0.11 -0.00 0.02 -0.04 1.46 1.32 1okjA1 LYS 144 HD2 -0.10 0.03 0.02 -0.04 1.69 1.60 1okjA1 LYS 144 HD3 -0.13 0.03 0.00 -0.04 1.68 1.54 1okjA1 LYS 144 HE2 -0.09 -0.09 -0.00 -0.04 2.99 2.76 1okjA1 LYS 144 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 1okjA1 PRO 145 HA -0.33 0.07 0.33 -0.51 4.44 4.00 1okjA1 PRO 145 HB2 -0.39 0.07 -0.01 -0.04 2.28 1.91 1okjA1 PRO 145 HB3 -0.65 0.08 0.09 -0.04 2.02 1.49 1okjA1 PRO 145 HG2 -0.40 -0.03 0.02 -0.04 2.03 1.57 1okjA1 PRO 145 HG3 -0.82 0.10 0.07 -0.04 2.03 1.34 1okjA1 PRO 145 HD2 -0.37 -0.06 0.16 -0.04 3.68 3.37 1okjA1 PRO 145 HD3 -0.63 0.56 0.24 -0.04 3.65 3.78 1okjA1 GLU 146 H -0.22 0.01 -0.58 -0.55 8.60 7.26 1okjA1 GLU 146 HA -0.12 0.19 0.48 -0.75 4.29 4.08 1okjA1 GLU 146 HB2 -0.12 -0.08 0.06 -0.04 2.09 1.91 1okjA1 GLU 146 HB3 -0.09 0.07 -0.00 -0.04 1.99 1.93 1okjA1 GLU 146 HG2 -0.11 0.05 -0.01 -0.04 2.34 2.24 1okjA1 GLU 146 HG3 -0.15 0.06 -0.04 -0.04 2.34 2.17 1okjA1 ILE 147 H -0.17 0.15 -0.00 -0.55 8.25 7.68 1okjA1 ILE 147 HA -0.14 0.08 0.40 -0.75 4.18 3.76 1okjA1 ILE 147 HB -0.20 0.06 0.04 -0.04 1.89 1.75 1okjA1 ILE 147 HG12 -0.10 0.06 0.04 -0.04 1.49 1.44 1okjA1 ILE 147 HG13 -0.12 -0.12 0.10 -0.04 1.21 1.03 1okjA1 ILE 147 HG23 -0.16 0.02 -0.03 -0.04 0.93 0.71 1okjA1 ILE 147 HD13 -0.09 -0.02 0.07 -0.04 0.88 0.80 1okjA1 VAL 148 H -0.31 0.25 -0.45 -0.55 8.24 7.18 1okjA1 VAL 148 HA -0.95 0.03 0.29 -0.75 4.13 2.75 1okjA1 VAL 148 HB -0.34 0.18 0.01 -0.04 2.12 1.93 1okjA1 VAL 148 HG13 -0.85 0.00 -0.18 -0.04 0.97 -0.10 1okjA1 VAL 148 HG23 -0.43 0.03 -0.26 -0.04 0.95 0.25 1okjA1 HIS 149 H -0.12 0.31 -0.38 -0.55 8.41 7.68 1okjA1 HIS 149 HA -0.12 0.09 0.35 -0.75 4.63 4.19 1okjA1 HIS 149 HB2 -0.12 0.05 0.16 -0.04 3.26 3.31 1okjA1 HIS 149 HB3 -0.12 0.13 0.17 -0.04 3.20 3.33 1okjA1 HIS 149 HD2 -0.06 -0.09 -0.08 -0.04 6.97 6.70 1okjA1 HIS 149 HE1 0.01 -0.03 -0.25 -0.04 7.75 7.43 1okjA1 GLU 150 H -0.13 0.22 -0.28 -0.55 8.60 7.87 1okjA1 GLU 150 HA -0.17 0.08 0.42 -0.75 4.29 3.86 1okjA1 GLU 150 HB2 -0.13 -0.02 0.19 -0.04 2.09 2.09 1okjA1 GLU 150 HB3 -0.10 -0.01 -0.05 -0.04 1.99 1.80 1okjA1 GLU 150 HG2 -0.07 0.02 -0.02 -0.04 2.34 2.23 1okjA1 GLU 150 HG3 -0.06 0.08 -0.04 -0.04 2.34 2.29 1okjA1 ARG 151 H -0.23 0.67 0.03 -0.55 8.46 8.37 1okjA1 ARG 151 HA -0.08 -0.02 0.28 -0.75 4.34 3.76 1okjA1 ARG 151 HB2 -0.48 0.06 0.10 -0.04 1.90 1.54 1okjA1 ARG 151 HB3 -0.06 -0.04 -0.09 -0.04 1.80 1.57 1okjA1 ARG 151 HG2 -0.19 0.01 0.04 -0.04 1.67 1.49 1okjA1 ARG 151 HG3 -0.32 -0.06 -0.07 -0.04 1.67 1.18 1okjA1 ARG 151 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 1okjA1 ARG 151 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1okjA1 MET 152 H -0.23 0.51 -0.33 -0.55 8.47 7.88 1okjA1 MET 152 HA 0.02 -0.09 0.30 -0.75 4.52 4.00 1okjA1 MET 152 HB2 -0.07 0.17 0.07 -0.04 2.15 2.27 1okjA1 MET 152 HB3 0.05 -0.02 -0.03 -0.04 2.03 1.99 1okjA1 MET 152 HG2 0.35 -0.14 -0.04 -0.04 2.63 2.75 1okjA1 MET 152 HG3 -0.31 0.37 0.04 -0.04 2.56 2.62 1okjA1 MET 152 HE3 0.08 0.04 -0.25 -0.04 2.10 1.92 1okjA1 GLN 153 H -0.13 0.42 -0.30 -0.55 8.47 7.91 1okjA1 GLN 153 HA -0.03 0.21 0.59 -0.75 4.36 4.38 1okjA1 GLN 153 HB2 -0.15 0.04 0.16 -0.04 2.15 2.17 1okjA1 GLN 153 HB3 -0.08 -0.15 0.22 -0.04 2.02 1.97 1okjA1 GLN 153 HG2 -0.12 0.09 -0.17 -0.04 2.40 2.16 1okjA1 GLN 153 HG3 -0.32 0.17 0.09 -0.04 2.39 2.30 1okjA1 GLN 153 HE21 -0.10 -0.13 0.01 -0.04 6.97 6.71 1okjA1 GLN 153 HE22 -0.08 -0.04 0.03 -0.04 7.69 7.56 1okjA1 GLN 154 H 0.00 0.31 -0.82 -0.55 8.47 7.42 1okjA1 GLN 154 HA 0.02 0.10 0.84 -0.75 4.36 4.57 1okjA1 GLN 154 HB2 0.02 0.06 0.07 -0.04 2.15 2.26 1okjA1 GLN 154 HB3 0.02 -0.14 0.15 -0.04 2.02 2.02 1okjA1 GLN 154 HG2 -0.02 0.04 -0.33 -0.04 2.40 2.05 1okjA1 GLN 154 HG3 -0.04 0.29 -0.16 -0.04 2.39 2.44 1okjA1 GLN 154 HE21 -0.02 -0.09 -0.07 -0.04 6.97 6.75 1okjA1 GLN 154 HE22 -0.03 0.04 -0.09 -0.04 7.69 7.57 1okjA1 LEU 155 H 0.07 0.40 0.01 -0.55 8.37 8.31 1okjA1 LEU 155 HA 0.21 0.09 0.81 -0.75 4.35 4.71 1okjA1 LEU 155 HB2 0.14 0.20 0.13 -0.04 1.64 2.06 1okjA1 LEU 155 HB3 0.50 -0.17 0.19 -0.04 1.64 2.11 1okjA1 LEU 155 HG 0.04 0.11 -0.12 -0.04 1.64 1.63 1okjA1 LEU 155 HD13 -0.48 -0.02 -0.06 -0.04 0.93 0.34 1okjA1 LEU 155 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 1okjA1 SER 156 H 0.56 0.20 0.16 -0.55 8.46 8.84 1okjA1 SER 156 HA 0.18 0.19 0.61 -0.75 4.49 4.71 1okjA1 SER 156 HB2 0.11 -0.05 -0.08 -0.04 3.95 3.89 1okjA1 SER 156 HB3 0.09 -0.13 0.15 -0.04 3.93 3.99 1okjA1 GLY 157 H 0.08 0.08 0.14 -0.55 8.43 8.18 1okjA1 GLY 157 HA2 0.03 -0.01 0.36 -0.51 4.01 3.87 1okjA1 GLY 157 HA3 -0.04 0.03 0.36 -0.51 4.01 3.84 1okjA1 GLU 158 H -0.07 0.08 0.20 -0.55 8.60 8.26 1okjA1 GLU 158 HA 0.16 0.35 1.12 -0.75 4.29 5.18 1okjA1 GLU 158 HB2 0.04 0.05 -0.08 -0.04 2.09 2.06 1okjA1 GLU 158 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.90 1okjA1 GLU 158 HG2 -0.05 -0.06 0.13 -0.04 2.34 2.32 1okjA1 GLU 158 HG3 -0.04 0.00 -0.06 -0.04 2.34 2.20 1okjA1 TRP 159 H 0.34 0.63 0.34 -0.55 7.97 8.73 1okjA1 TRP 159 HA 0.03 0.22 0.97 -0.75 4.62 5.08 1okjA1 TRP 159 HB2 0.01 -0.02 -0.02 -0.04 3.23 3.16 1okjA1 TRP 159 HB3 0.01 -0.00 -0.05 -0.04 3.23 3.15 1okjA1 TRP 159 HD1 0.06 0.09 -0.15 -0.04 7.22 7.18 1okjA1 TRP 159 HE1 0.08 0.01 0.04 -0.04 10.20 10.29 1okjA1 TRP 159 HE3 0.05 -0.05 -0.67 -0.04 7.59 6.87 1okjA1 TRP 159 HZ2 0.08 -0.04 -0.03 -0.04 7.44 7.42 1okjA1 TRP 159 HZ3 0.07 0.00 -0.19 -0.04 7.13 6.97 1okjA1 TRP 159 HH2 0.07 -0.03 -0.12 -0.04 7.19 7.07 1okjA1 VAL 160 H 0.23 0.61 0.41 -0.55 8.24 8.93 1okjA1 VAL 160 HA -0.02 0.02 0.77 -0.75 4.13 4.15 1okjA1 VAL 160 HB -0.00 -0.02 -0.14 -0.04 2.12 1.92 1okjA1 VAL 160 HG13 0.06 0.02 -0.11 -0.04 0.97 0.90 1okjA1 VAL 160 HG23 0.09 0.02 -0.15 -0.04 0.95 0.87 1okjA1 THR 161 H -0.25 0.26 0.10 -0.55 8.28 7.85 1okjA1 THR 161 HA -0.35 0.31 1.18 -0.75 4.39 4.78 1okjA1 THR 161 HB -3.15 0.03 0.08 -0.04 4.32 1.24 1okjA1 THR 161 HG23 -1.30 0.01 -0.08 -0.04 1.22 -0.19 1okjA1 VAL 162 H 0.21 0.64 0.38 -0.55 8.24 8.91 1okjA1 VAL 162 HA 0.08 0.10 0.91 -0.75 4.13 4.46 1okjA1 VAL 162 HB 0.07 0.08 0.01 -0.04 2.12 2.24 1okjA1 VAL 162 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.62 1okjA1 VAL 162 HG23 0.08 -0.03 -0.28 -0.04 0.95 0.69 1okjA1 GLY 163 H 0.16 0.72 0.38 -0.55 8.43 9.14 1okjA1 GLY 163 HA2 0.13 0.14 0.47 -0.51 4.01 4.23 1okjA1 GLY 163 HA3 0.19 0.21 0.90 -0.51 4.01 4.80 1okjA1 THR 164 H 0.06 0.11 0.37 -0.55 8.28 8.27 1okjA1 THR 164 HA 0.02 0.08 0.53 -0.75 4.39 4.27 1okjA1 THR 164 HB -0.09 0.08 0.15 -0.04 4.32 4.41 1okjA1 THR 164 HG23 0.02 0.04 0.12 -0.04 1.22 1.36 1okjA1 GLY 165 H -0.06 0.48 -0.07 -0.55 8.43 8.23 1okjA1 GLY 165 HA2 -0.42 0.04 0.20 -0.51 4.01 3.32 1okjA1 GLY 165 HA3 -0.23 0.05 -0.08 -0.51 4.01 3.25 1okjA1 TRP 166 H -0.15 0.27 -0.28 -0.55 7.97 7.27 1okjA1 TRP 166 HA 0.14 0.14 0.29 -0.75 4.62 4.43 1okjA1 TRP 166 HB2 0.04 0.02 -0.07 -0.04 3.23 3.18 1okjA1 TRP 166 HB3 0.08 0.01 -0.05 -0.04 3.23 3.23 1okjA1 TRP 166 HD1 0.05 0.14 -0.32 -0.04 7.22 7.05 1okjA1 TRP 166 HE1 0.04 0.25 0.31 -0.04 10.20 10.77 1okjA1 TRP 166 HE3 0.15 -0.04 -0.07 -0.04 7.59 7.59 1okjA1 TRP 166 HZ2 0.00 0.03 -0.19 -0.04 7.44 7.24 1okjA1 TRP 166 HZ3 0.19 0.05 -0.23 -0.04 7.13 7.10 1okjA1 TRP 166 HH2 0.41 0.06 -0.14 -0.04 7.19 7.47 1okjA1 GLN 167 H 0.12 0.18 -0.25 -0.55 8.47 7.97 1okjA1 GLN 167 HA 0.06 0.06 0.39 -0.75 4.36 4.12 1okjA1 GLN 167 HB2 -0.03 0.06 0.08 -0.04 2.15 2.21 1okjA1 GLN 167 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 1okjA1 GLN 167 HG2 0.11 0.06 0.04 -0.04 2.40 2.57 1okjA1 GLN 167 HG3 0.05 -0.05 -0.00 -0.04 2.39 2.35 1okjA1 GLN 167 HE21 0.08 0.01 -0.09 -0.04 6.97 6.92 1okjA1 GLN 167 HE22 0.16 0.01 -0.10 -0.04 7.69 7.72 1okjA1 ALA 168 H -0.32 0.41 -0.24 -0.55 8.40 7.71 1okjA1 ALA 168 HA -0.39 0.02 0.47 -0.75 4.34 3.68 1okjA1 ALA 168 HB3 -1.23 0.00 0.08 -0.04 1.41 0.22 1okjA1 TRP 169 H -0.23 0.45 -0.26 -0.55 7.97 7.38 1okjA1 TRP 169 HA 0.01 0.18 0.85 -0.75 4.62 4.91 1okjA1 TRP 169 HB2 -0.05 0.01 0.17 -0.04 3.23 3.32 1okjA1 TRP 169 HB3 -0.03 -0.08 0.07 -0.04 3.23 3.15 1okjA1 TRP 169 HD1 -0.02 0.04 0.01 -0.04 7.22 7.20 1okjA1 TRP 169 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.09 1okjA1 TRP 169 HE3 -0.16 -0.03 -0.05 -0.04 7.59 7.30 1okjA1 TRP 169 HZ2 -0.06 0.08 0.01 -0.04 7.44 7.43 1okjA1 TRP 169 HZ3 -0.15 -0.12 -0.09 -0.04 7.13 6.73 1okjA1 TRP 169 HH2 -0.11 0.13 -0.03 -0.04 7.19 7.14 1okjA1 PRO 170 HA 0.22 0.13 0.52 -0.51 4.44 4.80 1okjA1 PRO 170 HB2 0.10 -0.03 0.09 -0.04 2.28 2.39 1okjA1 PRO 170 HB3 0.10 0.07 0.11 -0.04 2.02 2.25 1okjA1 PRO 170 HG2 0.10 -0.02 -0.07 -0.04 2.03 2.00 1okjA1 PRO 170 HG3 0.07 0.04 0.03 -0.04 2.03 2.13 1okjA1 PRO 170 HD2 0.14 0.09 0.11 -0.04 3.68 3.97 1okjA1 PRO 170 HD3 0.05 0.36 -0.19 -0.04 3.65 3.82 1okjA1 ASP 171 H 0.21 0.04 -0.77 -0.55 8.40 7.33 1okjA1 ASP 171 HA 0.10 0.10 0.60 -0.75 4.63 4.67 1okjA1 ASP 171 HB2 0.09 0.00 0.00 -0.04 2.71 2.77 1okjA1 ASP 171 HB3 0.10 0.03 -0.04 -0.04 2.70 2.75 1okjA1 LEU 172 H 0.25 0.57 -0.28 -0.55 8.37 8.36 1okjA1 LEU 172 HA 0.06 0.08 0.36 -0.75 4.35 4.09 1okjA1 LEU 172 HB2 0.23 0.08 0.12 -0.04 1.64 2.03 1okjA1 LEU 172 HB3 0.32 -0.03 0.02 -0.04 1.64 1.91 1okjA1 LEU 172 HG 0.00 0.04 -0.17 -0.04 1.64 1.47 1okjA1 LEU 172 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.75 1okjA1 LEU 172 HD23 -0.60 -0.02 -0.18 -0.04 0.89 0.06 1okjA1 GLY 173 H 0.32 0.11 -0.26 -0.55 8.43 8.06 1okjA1 GLY 173 HA2 0.35 0.12 0.40 -0.51 4.01 4.37 1okjA1 GLY 173 HA3 0.26 -0.01 0.20 -0.51 4.01 3.95 1okjA1 LYS 174 H 0.13 0.06 -0.34 -0.55 8.42 7.72 1okjA1 LYS 174 HA 0.09 -0.08 0.35 -0.75 4.32 3.92 1okjA1 LYS 174 HB2 0.03 0.30 0.09 -0.04 1.87 2.24 1okjA1 LYS 174 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 1okjA1 LYS 174 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 1okjA1 LYS 174 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1okjA1 LYS 174 HD2 0.10 -0.08 0.07 -0.04 1.69 1.74 1okjA1 LYS 174 HD3 0.10 -0.15 0.21 -0.04 1.68 1.80 1okjA1 LYS 174 HE2 0.09 0.34 -0.02 -0.04 2.99 3.36 1okjA1 LYS 174 HE3 0.07 -0.09 -0.06 -0.04 2.99 2.86 1okjA1 GLU 175 H 0.09 0.05 0.20 -0.55 8.60 8.40 1okjA1 GLU 175 HA 0.10 -0.06 0.38 -0.75 4.29 3.95 1okjA1 GLU 175 HB2 0.28 0.28 0.02 -0.04 2.09 2.63 1okjA1 GLU 175 HB3 0.18 -0.02 0.16 -0.04 1.99 2.27 1okjA1 GLU 175 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1okjA1 GLU 175 HG3 0.06 -0.15 -0.26 -0.04 2.34 1.94 1okjA1 SER 176 H 0.16 0.63 -0.26 -0.55 8.46 8.45 1okjA1 SER 176 HA 0.08 0.11 0.27 -0.75 4.49 4.19 1okjA1 SER 176 HB2 0.14 -0.06 -0.02 -0.04 3.95 3.97 1okjA1 SER 176 HB3 0.20 0.13 0.12 -0.04 3.93 4.34 1okjA1 GLY 177 H 0.08 -0.13 -0.68 -0.55 8.43 7.16 1okjA1 GLY 177 HA2 0.05 -0.10 0.20 -0.51 4.01 3.65 1okjA1 GLY 177 HA3 0.02 0.13 0.37 -0.51 4.01 4.02 1okjA1 LEU 178 H 0.09 0.12 -0.15 -0.55 8.37 7.88 1okjA1 LEU 178 HA 0.13 0.09 0.43 -0.75 4.35 4.25 1okjA1 LEU 178 HB2 0.14 -0.12 -0.31 -0.04 1.64 1.31 1okjA1 LEU 178 HB3 0.25 0.09 -0.07 -0.04 1.64 1.87 1okjA1 LEU 178 HG 0.08 0.27 -0.69 -0.04 1.64 1.26 1okjA1 LEU 178 HD13 0.01 0.02 -0.06 -0.04 0.93 0.87 1okjA1 LEU 178 HD23 0.21 0.01 -0.14 -0.04 0.89 0.93 1okjA1 VAL 179 H 0.15 0.36 0.07 -0.55 8.24 8.27 1okjA1 VAL 179 HA 0.08 0.05 0.58 -0.75 4.13 4.08 1okjA1 VAL 179 HB 0.09 -0.05 0.05 -0.04 2.12 2.17 1okjA1 VAL 179 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 1okjA1 VAL 179 HG23 0.06 0.01 -0.07 -0.04 0.95 0.90 1okjA1 LEU 180 H 0.06 0.19 0.21 -0.55 8.37 8.28 1okjA1 LEU 180 HA 0.06 0.33 1.03 -0.75 4.35 5.02 1okjA1 LEU 180 HB2 0.01 -0.05 0.04 -0.04 1.64 1.59 1okjA1 LEU 180 HB3 -0.12 0.01 0.00 -0.04 1.64 1.49 1okjA1 LEU 180 HG 0.10 0.09 -0.51 -0.04 1.64 1.28 1okjA1 LEU 180 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.94 1okjA1 LEU 180 HD23 0.08 0.04 -0.19 -0.04 0.89 0.78 1okjA1 ARG 181 H -0.04 0.36 0.33 -0.55 8.46 8.56 1okjA1 ARG 181 HA -0.03 0.22 0.90 -0.75 4.34 4.67 1okjA1 ARG 181 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 1okjA1 ARG 181 HB3 -0.02 -0.10 0.16 -0.04 1.80 1.80 1okjA1 ARG 181 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.63 1okjA1 ARG 181 HG3 0.01 -0.01 -0.37 -0.04 1.67 1.25 1okjA1 ARG 181 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 1okjA1 ARG 181 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 1okjA1 ASP 182 H -0.04 0.26 0.16 -0.55 8.40 8.23 1okjA1 ASP 182 HA -0.14 0.19 1.04 -0.75 4.63 4.96 1okjA1 ASP 182 HB2 -0.04 0.06 0.03 -0.04 2.71 2.72 1okjA1 ASP 182 HB3 -0.03 0.04 0.20 -0.04 2.70 2.87 1okjA1 GLY 183 H -0.11 0.76 0.33 -0.55 8.43 8.85 1okjA1 GLY 183 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 1okjA1 GLY 183 HA3 -0.02 0.03 0.19 -0.51 4.01 3.70 1okjA1 GLU 184 H -0.03 0.03 -0.41 -0.55 8.60 7.65 1okjA1 GLU 184 HA -0.01 -0.02 0.22 -0.75 4.29 3.73 1okjA1 GLU 184 HB2 -0.02 0.22 0.15 -0.04 2.09 2.40 1okjA1 GLU 184 HB3 -0.02 -0.03 0.17 -0.04 1.99 2.07 1okjA1 GLU 184 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.16 1okjA1 GLU 184 HG3 -0.02 0.10 -0.34 -0.04 2.34 2.04 1okjA1 VAL 185 H 0.01 0.10 -0.25 -0.55 8.24 7.55 1okjA1 VAL 185 HA -0.01 0.19 0.81 -0.75 4.13 4.37 1okjA1 VAL 185 HB 0.02 -0.09 -0.02 -0.04 2.12 1.99 1okjA1 VAL 185 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 1okjA1 VAL 185 HG23 -0.01 0.07 -0.37 -0.04 0.95 0.60 1okjA1 LEU 186 H 0.03 0.21 0.04 -0.55 8.37 8.10 1okjA1 LEU 186 HA 0.09 0.09 0.55 -0.75 4.35 4.31 1okjA1 LEU 186 HB2 0.05 0.05 0.01 -0.04 1.64 1.70 1okjA1 LEU 186 HB3 0.07 0.00 0.08 -0.04 1.64 1.75 1okjA1 LEU 186 HG 0.06 -0.07 -0.16 -0.04 1.64 1.43 1okjA1 LEU 186 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 1okjA1 LEU 186 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1okjA1 LEU 187 H 0.08 0.16 0.07 -0.55 8.37 8.13 1okjA1 LEU 187 HA 0.10 0.15 0.85 -0.75 4.35 4.70 1okjA1 LEU 187 HB2 0.33 0.05 -0.05 -0.04 1.64 1.93 1okjA1 LEU 187 HB3 0.18 0.01 0.06 -0.04 1.64 1.85 1okjA1 LEU 187 HG 0.11 -0.10 -0.32 -0.04 1.64 1.30 1okjA1 LEU 187 HD13 0.14 0.01 -0.12 -0.04 0.93 0.92 1okjA1 LEU 187 HD23 0.08 -0.00 0.02 -0.04 0.89 0.95 1okjA1 PRO 188 HA 0.04 0.14 0.41 -0.51 4.44 4.52 1okjA1 PRO 188 HB2 0.04 0.02 -0.14 -0.04 2.28 2.16 1okjA1 PRO 188 HB3 0.02 0.18 0.01 -0.04 2.02 2.20 1okjA1 PRO 188 HG2 0.10 -0.00 -0.05 -0.04 2.03 2.04 1okjA1 PRO 188 HG3 0.06 0.00 0.01 -0.04 2.03 2.05 1okjA1 PRO 188 HD2 0.11 -0.00 0.19 -0.04 3.68 3.95 1okjA1 PRO 188 HD3 0.08 0.16 0.12 -0.04 3.65 3.97 1okjA1 ALA 189 H 0.04 0.26 -0.00 -0.55 8.40 8.15 1okjA1 ALA 189 HA 0.31 0.19 0.76 -0.75 4.34 4.84 1okjA1 ALA 189 HB3 -0.07 0.04 -0.08 -0.04 1.41 1.26 1okjA1 ALA 190 H 0.16 0.23 -0.04 -0.55 8.40 8.21 1okjA1 ALA 190 HA 0.06 0.05 0.14 -0.75 4.34 3.83 1okjA1 ALA 190 HB3 0.08 0.08 -0.37 -0.04 1.41 1.16 1okjA1 GLU 191 H 0.09 0.11 -0.37 -0.55 8.60 7.89 1okjA1 GLU 191 HA 0.09 0.07 0.20 -0.75 4.29 3.89 1okjA1 GLU 191 HB2 0.05 -0.00 -0.03 -0.04 2.09 2.07 1okjA1 GLU 191 HB3 0.04 -0.00 -0.12 -0.04 1.99 1.86 1okjA1 GLU 191 HG2 0.09 0.05 -0.20 -0.04 2.34 2.23 1okjA1 GLU 191 HG3 0.07 -0.01 -0.07 -0.04 2.34 2.29 1okjA1 ASP 192 H 0.05 0.32 -0.53 -0.55 8.40 7.69 1okjA1 ASP 192 HA 0.09 0.19 0.51 -0.75 4.63 4.66 1okjA1 ASP 192 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.64 1okjA1 ASP 192 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 1okjA1 MET 193 H 0.03 0.58 -0.34 -0.55 8.47 8.20 1okjA1 MET 193 HA -0.04 0.03 0.46 -0.75 4.52 4.21 1okjA1 MET 193 HB2 0.01 0.22 0.04 -0.04 2.15 2.37 1okjA1 MET 193 HB3 -0.04 -0.04 -0.12 -0.04 2.03 1.79 1okjA1 MET 193 HG2 -0.05 -0.01 -0.17 -0.04 2.63 2.36 1okjA1 MET 193 HG3 -0.01 0.00 -0.20 -0.04 2.56 2.31 1okjA1 MET 193 HE3 -0.03 0.06 -0.37 -0.04 2.10 1.72 1okjA1 LEU 194 H 0.05 0.30 -0.29 -0.55 8.37 7.88 1okjA1 LEU 194 HA -0.06 -0.02 0.20 -0.75 4.35 3.71 1okjA1 LEU 194 HB2 0.20 0.23 0.03 -0.04 1.64 2.06 1okjA1 LEU 194 HB3 0.25 -0.03 -0.11 -0.04 1.64 1.72 1okjA1 LEU 194 HG 0.11 0.04 -0.08 -0.04 1.64 1.67 1okjA1 LEU 194 HD13 0.25 -0.01 -0.26 -0.04 0.93 0.87 1okjA1 LEU 194 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 1okjA1 PRO 195 HA -0.30 0.07 0.37 -0.51 4.44 4.07 1okjA1 PRO 195 HB2 0.03 0.02 -0.03 -0.04 2.28 2.26 1okjA1 PRO 195 HB3 -0.02 0.08 0.02 -0.04 2.02 2.05 1okjA1 PRO 195 HG2 0.16 0.08 -0.01 -0.04 2.03 2.22 1okjA1 PRO 195 HG3 0.17 0.04 -0.02 -0.04 2.03 2.18 1okjA1 PRO 195 HD2 0.05 0.20 -0.33 -0.04 3.68 3.56 1okjA1 PRO 195 HD3 0.12 0.22 0.03 -0.04 3.65 3.98 1okjA1 ILE 196 H -0.04 0.25 -0.37 -0.55 8.25 7.54 1okjA1 ILE 196 HA -0.05 0.05 0.38 -0.75 4.18 3.80 1okjA1 ILE 196 HB -0.07 0.10 0.08 -0.04 1.89 1.95 1okjA1 ILE 196 HG12 0.07 -0.04 -0.03 -0.04 1.49 1.44 1okjA1 ILE 196 HG13 0.02 0.06 -0.00 -0.04 1.21 1.25 1okjA1 ILE 196 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.68 1okjA1 ILE 196 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 1okjA1 ALA 197 H -0.11 0.82 -0.06 -0.55 8.40 8.51 1okjA1 ALA 197 HA -0.08 -0.00 0.26 -0.75 4.34 3.77 1okjA1 ALA 197 HB3 -0.12 -0.00 -0.09 -0.04 1.41 1.16 1okjA1 CYS 198 H -0.29 0.77 -0.16 -0.55 8.50 8.27 1okjA1 CYS 198 HA -0.23 -0.01 0.27 -0.75 4.58 3.86 1okjA1 CYS 198 HB2 -0.49 0.16 0.12 -0.04 2.97 2.72 1okjA1 CYS 198 HB3 -0.39 -0.01 -0.08 -0.04 2.97 2.45 1okjA1 GLN 199 H -0.15 0.49 -0.28 -0.55 8.47 7.98 1okjA1 GLN 199 HA -0.08 0.02 0.36 -0.75 4.36 3.91 1okjA1 GLN 199 HB2 -0.11 0.05 0.09 -0.04 2.15 2.14 1okjA1 GLN 199 HB3 -0.08 0.13 0.16 -0.04 2.02 2.18 1okjA1 GLN 199 HG2 -0.09 -0.06 -0.04 -0.04 2.40 2.16 1okjA1 GLN 199 HG3 -0.07 -0.03 -0.22 -0.04 2.39 2.03 1okjA1 GLN 199 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.84 1okjA1 GLN 199 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.51 1okjA1 MET 200 H -0.05 0.58 -0.10 -0.55 8.47 8.35 1okjA1 MET 200 HA -0.03 -0.01 0.49 -0.75 4.52 4.22 1okjA1 MET 200 HB2 -0.02 0.07 0.08 -0.04 2.15 2.24 1okjA1 MET 200 HB3 -0.01 0.09 0.06 -0.04 2.03 2.13 1okjA1 MET 200 HG2 -0.04 -0.07 0.03 -0.04 2.63 2.51 1okjA1 MET 200 HG3 -0.05 0.17 0.01 -0.04 2.56 2.65 1okjA1 MET 200 HE3 -0.04 0.06 0.07 -0.04 2.10 2.15 1okjA1 PHE 201 H 0.10 0.70 -0.21 -0.55 8.34 8.37 1okjA1 PHE 201 HA -0.04 0.00 0.31 -0.75 4.62 4.13 1okjA1 PHE 201 HB2 -0.08 -0.01 -0.06 -0.04 3.15 2.96 1okjA1 PHE 201 HB3 -0.09 0.14 0.03 -0.04 3.06 3.10 1okjA1 PHE 201 HD2 -0.03 -0.02 -0.15 -0.04 7.28 7.04 1okjA1 PHE 201 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1okjA1 PHE 201 HZ 0.00 0.06 0.01 -0.04 7.32 7.36 1okjA1 ALA 202 H 0.01 0.39 -0.25 -0.55 8.40 8.00 1okjA1 ALA 202 HA -0.12 0.05 0.44 -0.75 4.34 3.96 1okjA1 ALA 202 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1okjA1 GLU 203 H -0.06 0.26 -0.33 -0.55 8.60 7.93 1okjA1 GLU 203 HA -0.06 0.12 0.65 -0.75 4.29 4.25 1okjA1 GLU 203 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.10 1okjA1 GLU 203 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.96 1okjA1 GLU 203 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 1okjA1 GLU 203 HG3 -0.05 0.24 0.05 -0.04 2.34 2.54 1okjA1 GLY 204 H -0.13 0.30 -0.41 -0.55 8.43 7.64 1okjA1 GLY 204 HA2 -0.13 0.04 0.27 -0.51 4.01 3.67 1okjA1 GLY 204 HA3 -0.08 0.08 0.56 -0.51 4.01 4.07 1okjA1 LYS 205 H -0.04 0.45 -0.10 -0.55 8.42 8.18 1okjA1 LYS 205 HA -0.01 0.11 0.58 -0.75 4.32 4.25 1okjA1 LYS 205 HB2 -0.02 -0.05 0.22 -0.04 1.87 1.97 1okjA1 LYS 205 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1okjA1 LYS 205 HG2 -0.02 0.04 -0.05 -0.04 1.46 1.38 1okjA1 LYS 205 HG3 -0.03 0.03 -0.07 -0.04 1.46 1.35 1okjA1 LYS 205 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1okjA1 LYS 205 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1okjA1 LYS 205 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 1okjA1 LYS 205 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 1okjA1 THR 206 H 0.01 0.51 -0.14 -0.55 8.28 8.11 1okjA1 THR 206 HA 0.06 0.20 0.94 -0.75 4.39 4.83 1okjA1 THR 206 HB 0.11 -0.02 -0.01 -0.04 4.32 4.37 1okjA1 THR 206 HG23 0.13 -0.01 -0.35 -0.04 1.22 0.95 1okjA1 VAL 207 H 0.10 0.74 0.35 -0.55 8.24 8.88 1okjA1 VAL 207 HA 0.09 0.18 0.91 -0.75 4.13 4.56 1okjA1 VAL 207 HB 0.14 0.02 -0.10 -0.04 2.12 2.14 1okjA1 VAL 207 HG13 0.09 0.01 -0.20 -0.04 0.97 0.82 1okjA1 VAL 207 HG23 0.18 0.00 -0.18 -0.04 0.95 0.91 1okjA1 ALA 208 H 0.12 0.15 0.12 -0.55 8.40 8.24 1okjA1 ALA 208 HA 0.05 0.14 0.48 -0.75 4.34 4.25 1okjA1 ALA 208 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1okjA1 VAL 209 H 0.01 0.24 0.17 -0.55 8.24 8.11 1okjA1 VAL 209 HA -0.01 0.08 0.31 -0.75 4.13 3.76 1okjA1 VAL 209 HB -0.04 0.01 0.04 -0.04 2.12 2.09 1okjA1 VAL 209 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1okjA1 VAL 209 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 1okjA1 GLU 210 H -0.10 0.03 -0.32 -0.55 8.60 7.66 1okjA1 GLU 210 HA -0.12 0.10 0.37 -0.75 4.29 3.88 1okjA1 GLU 210 HB2 -0.23 0.03 0.07 -0.04 2.09 1.92 1okjA1 GLU 210 HB3 -0.16 -0.02 0.05 -0.04 1.99 1.82 1okjA1 GLU 210 HG2 -0.40 -0.11 -0.09 -0.04 2.34 1.70 1okjA1 GLU 210 HG3 -1.38 0.07 -0.34 -0.04 2.34 0.64 1okjA1 HIS 211 H -0.06 0.48 -0.39 -0.55 8.41 7.90 1okjA1 HIS 211 HA 0.02 0.24 0.91 -0.75 4.63 5.05 1okjA1 HIS 211 HB2 0.03 -0.03 0.03 -0.04 3.26 3.25 1okjA1 HIS 211 HB3 0.04 -0.00 0.13 -0.04 3.20 3.32 1okjA1 HIS 211 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.89 1okjA1 HIS 211 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 1okjA1 ALA 212 H -0.02 0.37 -0.25 -0.55 8.40 7.95 1okjA1 ALA 212 HA 0.09 0.00 0.44 -0.75 4.34 4.12 1okjA1 ALA 212 HB3 -0.29 -0.00 -0.02 -0.04 1.41 1.06 1okjA1 GLU 213 H 0.10 0.19 0.14 -0.55 8.60 8.49 1okjA1 GLU 213 HA -0.10 0.05 0.44 -0.75 4.29 3.93 1okjA1 GLU 213 HB2 0.05 -0.02 0.08 -0.04 2.09 2.15 1okjA1 GLU 213 HB3 0.05 0.10 -0.37 -0.04 1.99 1.73 1okjA1 GLU 213 HG2 0.09 0.03 -0.11 -0.04 2.34 2.31 1okjA1 GLU 213 HG3 0.05 0.19 -0.19 -0.04 2.34 2.35 1okjA1 PRO 214 HA -0.09 0.09 0.51 -0.51 4.44 4.44 1okjA1 PRO 214 HB2 -0.38 0.08 -0.04 -0.04 2.28 1.90 1okjA1 PRO 214 HB3 -0.17 -0.04 0.09 -0.04 2.02 1.87 1okjA1 PRO 214 HG2 -0.14 0.02 0.04 -0.04 2.03 1.91 1okjA1 PRO 214 HG3 -0.14 -0.03 -0.04 -0.04 2.03 1.78 1okjA1 PRO 214 HD2 -0.05 0.12 0.13 -0.04 3.68 3.84 1okjA1 PRO 214 HD3 -0.08 0.13 0.17 -0.04 3.65 3.83 1okjA1 VAL 215 H -0.19 0.40 0.24 -0.55 8.24 8.14 1okjA1 VAL 215 HA -0.21 0.15 0.57 -0.75 4.13 3.89 1okjA1 VAL 215 HB -0.08 -0.01 -0.05 -0.04 2.12 1.93 1okjA1 VAL 215 HG13 -0.13 0.01 -0.27 -0.04 0.97 0.55 1okjA1 VAL 215 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.75 1okjA1 TYR 216 H 0.01 0.21 0.02 -0.55 8.29 7.99 1okjA1 TYR 216 HA 0.04 0.12 0.94 -0.75 4.56 4.90 1okjA1 TYR 216 HB2 0.03 0.01 0.16 -0.04 3.06 3.22 1okjA1 TYR 216 HB3 0.04 0.03 0.02 -0.04 2.98 3.03 1okjA1 TYR 216 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.10 1okjA1 TYR 216 HE2 0.08 -0.03 -0.07 -0.04 6.85 6.79 1okjA1 LEU 217 H 0.07 0.05 -0.09 -0.55 8.37 7.85 1okjA1 LEU 217 HA 0.08 0.08 0.39 -0.75 4.35 4.15 1okjA1 LEU 217 HB2 0.05 -0.08 0.03 -0.04 1.64 1.60 1okjA1 LEU 217 HB3 0.13 -0.07 0.04 -0.04 1.64 1.70 1okjA1 LEU 217 HG 0.07 0.06 -0.19 -0.04 1.64 1.54 1okjA1 LEU 217 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 1okjA1 LEU 217 HD23 -0.06 -0.04 -0.11 -0.04 0.89 0.64