============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 5 0.840 27.187 31.067 -12.573 -99.200 -91.000 PHE 10 1.000 45.415 27.486 -13.963 -99.200 -91.000 PHE 15 1.000 46.676 30.622 -9.443 -99.200 -91.000 PHE 22 1.000 36.145 22.429 -16.964 -99.200 -91.000 PHE 33 1.000 42.681 19.282 -16.380 -99.200 -91.000 TRP 46 1.040 32.056 28.360 -10.955 -99.200 -91.000 TRP6 46 1.020 31.654 26.867 -12.741 -99.200 -91.000 PHE 49 1.000 29.496 19.121 -5.229 -99.200 -91.000 PHE 54 1.000 27.685 17.394 -10.332 -99.200 -91.000 PHE 59 1.000 36.679 21.099 -1.183 -99.200 -91.000 TYR 66 0.840 39.497 29.904 -4.653 -99.200 -91.000 TRP 69 1.040 45.905 20.570 -0.804 -99.200 -91.000 TRP6 69 1.020 44.701 20.128 1.171 -99.200 -91.000 TRP 72 1.040 40.144 23.343 -3.188 -99.200 -91.000 TRP6 72 1.020 41.746 23.158 -4.911 -99.200 -91.000 TYR 76 0.840 42.878 23.640 6.495 -99.200 -91.000 PHE 84 1.000 34.347 22.130 -12.393 -99.200 -91.000 HIS 94 0.900 20.952 35.368 1.614 -99.200 -91.000 PHE 99 1.000 13.707 23.738 12.923 -99.200 -91.000 PHE 104 1.000 12.090 19.993 9.209 -99.200 -91.000 TRP 120 1.040 29.035 27.610 20.004 -99.200 -91.000 TRP6 120 1.020 28.351 25.977 21.563 -99.200 -91.000 TYR 122 0.840 22.412 34.547 15.699 -99.200 -91.000 PHE 124 1.000 20.598 25.827 17.334 -99.200 -91.000 TRP 138 1.040 20.929 31.141 4.331 -99.200 -91.000 TRP6 138 1.020 21.340 32.628 6.110 -99.200 -91.000 TYR 141 0.840 31.807 28.205 6.126 -99.200 -91.000 TYR 143 0.840 35.650 22.293 13.309 -99.200 -91.000 TYR 146 0.840 31.702 33.074 8.379 -99.200 -91.000 TYR 149 0.840 34.313 17.500 6.870 -99.200 -91.000 TYR 151 0.840 28.537 20.412 6.032 -99.200 -91.000 PHE 158 1.000 17.655 21.551 2.325 -99.200 -91.000 HIS 160 0.900 19.883 12.514 8.933 -99.200 -91.000 TRP 161 1.040 23.486 14.313 10.209 -99.200 -91.000 TRP6 161 1.020 21.975 13.670 11.911 -99.200 -91.000 TRP 164 1.040 23.631 19.968 6.225 -99.200 -91.000 TRP6 164 1.020 21.696 19.871 7.569 -99.200 -91.000 PHE 167 1.000 30.262 9.971 8.703 -99.200 -91.000 TRP 182 1.040 22.483 39.361 -7.758 -99.200 -91.000 TRP6 182 1.020 20.702 39.248 -9.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1okiA1 PRO 54 HA 0.03 -0.03 0.25 -0.51 4.44 4.18 1okiA1 PRO 54 HB2 0.04 -0.02 -0.02 -0.04 2.28 2.24 1okiA1 PRO 54 HB3 0.03 -0.02 0.05 -0.04 2.02 2.03 1okiA1 PRO 54 HG2 0.03 -0.01 0.04 -0.04 2.03 2.04 1okiA1 PRO 54 HG3 0.02 -0.02 0.04 -0.04 2.03 2.03 1okiA1 PRO 54 HD2 0.03 0.00 0.06 -0.04 3.68 3.73 1okiA1 PRO 54 HD3 0.02 -0.02 0.03 -0.04 3.65 3.64 1okiA1 PRO 55 HA 0.10 0.13 0.51 -0.51 4.44 4.67 1okiA1 PRO 55 HB2 0.11 0.06 -0.10 -0.04 2.28 2.31 1okiA1 PRO 55 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 1okiA1 PRO 55 HG2 0.08 0.17 0.10 -0.04 2.03 2.34 1okiA1 PRO 55 HG3 -0.02 0.01 0.08 -0.04 2.03 2.05 1okiA1 PRO 55 HD2 0.05 0.06 0.20 -0.04 3.68 3.94 1okiA1 PRO 55 HD3 0.02 0.11 0.18 -0.04 3.65 3.91 1okiA1 GLY 56 H 0.09 0.07 -0.03 -0.55 8.43 8.00 1okiA1 GLY 56 HA2 0.04 -0.01 0.26 -0.51 4.01 3.79 1okiA1 GLY 56 HA3 0.03 0.16 0.82 -0.51 4.01 4.51 1okiA1 ASN 57 H -0.11 0.18 0.10 -0.55 8.53 8.15 1okiA1 ASN 57 HA 0.04 0.12 0.56 -0.75 4.76 4.72 1okiA1 ASN 57 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.80 1okiA1 ASN 57 HB3 -0.10 0.00 0.15 -0.04 2.79 2.81 1okiA1 ASN 57 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1okiA1 ASN 57 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.63 1okiA1 TYR 58 H 0.20 0.33 0.26 -0.55 8.29 8.53 1okiA1 TYR 58 HA 0.13 0.18 0.63 -0.75 4.56 4.75 1okiA1 TYR 58 HB2 -0.14 0.12 0.00 -0.04 3.06 3.00 1okiA1 TYR 58 HB3 -0.38 -0.03 -0.10 -0.04 2.98 2.43 1okiA1 TYR 58 HD2 -0.37 -0.00 -0.33 -0.04 7.15 6.40 1okiA1 TYR 58 HE2 -0.14 0.12 -0.27 -0.04 6.85 6.52 1okiA1 ARG 59 H 0.59 0.63 0.29 -0.55 8.46 9.41 1okiA1 ARG 59 HA 0.42 0.44 0.79 -0.75 4.34 5.23 1okiA1 ARG 59 HB2 0.17 0.09 -0.16 -0.04 1.90 1.96 1okiA1 ARG 59 HB3 0.15 -0.15 -0.00 -0.04 1.80 1.75 1okiA1 ARG 59 HG2 0.05 -0.08 -0.28 -0.04 1.67 1.31 1okiA1 ARG 59 HG3 0.09 0.06 -0.01 -0.04 1.67 1.77 1okiA1 ARG 59 HD2 0.06 0.03 -0.08 -0.04 3.22 3.19 1okiA1 ARG 59 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.09 1okiA1 LEU 60 H -0.07 0.59 0.34 -0.55 8.37 8.68 1okiA1 LEU 60 HA -0.37 0.17 0.98 -0.75 4.35 4.37 1okiA1 LEU 60 HB2 -2.33 0.00 -0.16 -0.04 1.64 -0.90 1okiA1 LEU 60 HB3 -1.67 0.01 0.00 -0.04 1.64 -0.06 1okiA1 LEU 60 HG -0.76 0.05 -0.12 -0.04 1.64 0.77 1okiA1 LEU 60 HD13 -1.43 -0.01 -0.21 -0.04 0.93 -0.76 1okiA1 LEU 60 HD23 -1.21 -0.01 -0.42 -0.04 0.89 -0.79 1okiA1 VAL 61 H -0.18 0.76 0.38 -0.55 8.24 8.65 1okiA1 VAL 61 HA -0.15 0.31 1.13 -0.75 4.13 4.67 1okiA1 VAL 61 HB -0.00 -0.10 0.13 -0.04 2.12 2.11 1okiA1 VAL 61 HG13 -0.53 0.02 -0.20 -0.04 0.97 0.21 1okiA1 VAL 61 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1okiA1 VAL 62 H -0.21 0.56 0.33 -0.55 8.24 8.38 1okiA1 VAL 62 HA -0.09 0.19 1.05 -0.75 4.13 4.52 1okiA1 VAL 62 HB -0.27 0.03 0.05 -0.04 2.12 1.89 1okiA1 VAL 62 HG13 -0.30 -0.00 -0.16 -0.04 0.97 0.47 1okiA1 VAL 62 HG23 -0.69 0.02 -0.07 -0.04 0.95 0.16 1okiA1 PHE 63 H 0.26 0.55 0.35 -0.55 8.34 8.95 1okiA1 PHE 63 HA 0.15 0.33 0.97 -0.75 4.62 5.31 1okiA1 PHE 63 HB2 0.15 -0.07 0.02 -0.04 3.15 3.21 1okiA1 PHE 63 HB3 0.14 0.21 -0.00 -0.04 3.06 3.37 1okiA1 PHE 63 HD2 0.18 0.12 -0.46 -0.04 7.28 7.07 1okiA1 PHE 63 HE2 0.12 -0.00 -0.21 -0.04 7.38 7.24 1okiA1 PHE 63 HZ 0.05 -0.02 -0.14 -0.04 7.32 7.17 1okiA1 GLU 64 H 0.37 0.67 0.23 -0.55 8.60 9.32 1okiA1 GLU 64 HA 0.32 0.13 0.49 -0.75 4.29 4.47 1okiA1 GLU 64 HB2 0.25 0.06 0.19 -0.04 2.09 2.55 1okiA1 GLU 64 HB3 0.21 -0.10 0.28 -0.04 1.99 2.34 1okiA1 GLU 64 HG2 0.12 0.00 -0.21 -0.04 2.34 2.22 1okiA1 GLU 64 HG3 0.11 0.02 0.08 -0.04 2.34 2.51 1okiA1 LEU 65 H 0.23 0.49 0.01 -0.55 8.37 8.55 1okiA1 LEU 65 HA 0.10 0.14 0.81 -0.75 4.35 4.65 1okiA1 LEU 65 HB2 0.07 0.02 -0.29 -0.04 1.64 1.41 1okiA1 LEU 65 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 1okiA1 LEU 65 HG 0.11 -0.11 -0.17 -0.04 1.64 1.43 1okiA1 LEU 65 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.83 1okiA1 LEU 65 HD23 0.07 0.05 -0.15 -0.04 0.89 0.81 1okiA1 GLU 66 H 0.02 0.07 0.10 -0.55 8.60 8.24 1okiA1 GLU 66 HA -0.09 0.26 0.39 -0.75 4.29 4.10 1okiA1 GLU 66 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.04 1okiA1 GLU 66 HB3 -0.12 0.09 0.22 -0.04 1.99 2.14 1okiA1 GLU 66 HG2 0.01 0.20 0.21 -0.04 2.34 2.72 1okiA1 GLU 66 HG3 0.03 -0.07 0.14 -0.04 2.34 2.40 1okiA1 ASN 67 H -0.46 0.59 0.35 -0.55 8.53 8.46 1okiA1 ASN 67 HA -0.93 -0.02 0.35 -0.75 4.76 3.40 1okiA1 ASN 67 HB2 -0.16 0.14 -0.14 -0.04 2.88 2.68 1okiA1 ASN 67 HB3 -0.17 -0.00 0.13 -0.04 2.79 2.71 1okiA1 ASN 67 HD21 -0.09 -0.01 -0.07 -0.04 7.03 6.81 1okiA1 ASN 67 HD22 -0.08 0.03 -0.15 -0.04 7.74 7.50 1okiA1 PHE 68 H -0.73 0.12 -0.28 -0.55 8.34 6.90 1okiA1 PHE 68 HA -1.72 0.02 0.14 -0.75 4.62 2.30 1okiA1 PHE 68 HB2 -0.36 0.13 -0.06 -0.04 3.15 2.81 1okiA1 PHE 68 HB3 -1.07 -0.01 -0.03 -0.04 3.06 1.91 1okiA1 PHE 68 HD2 -0.34 0.08 -0.27 -0.04 7.28 6.71 1okiA1 PHE 68 HE2 -0.00 0.08 -0.19 -0.04 7.38 7.23 1okiA1 PHE 68 HZ -0.03 -0.03 -0.30 -0.04 7.32 6.92 1okiA1 GLN 69 H -0.09 0.24 -0.29 -0.55 8.47 7.78 1okiA1 GLN 69 HA 0.13 0.20 0.80 -0.75 4.36 4.74 1okiA1 GLN 69 HB2 0.02 -0.00 -0.15 -0.04 2.15 1.99 1okiA1 GLN 69 HB3 0.06 -0.14 0.06 -0.04 2.02 1.96 1okiA1 GLN 69 HG2 0.02 0.05 -0.15 -0.04 2.40 2.28 1okiA1 GLN 69 HG3 -0.05 0.20 -0.38 -0.04 2.39 2.12 1okiA1 GLN 69 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.83 1okiA1 GLN 69 HE22 -0.00 0.06 -0.05 -0.04 7.69 7.66 1okiA1 GLY 70 H 0.13 0.11 0.11 -0.55 8.43 8.23 1okiA1 GLY 70 HA2 0.11 0.02 0.34 -0.51 4.01 3.97 1okiA1 GLY 70 HA3 0.15 0.02 0.56 -0.51 4.01 4.23 1okiA1 ARG 71 H 0.12 0.07 0.20 -0.55 8.46 8.30 1okiA1 ARG 71 HA 0.11 0.06 0.47 -0.75 4.34 4.23 1okiA1 ARG 71 HB2 0.01 -0.02 0.18 -0.04 1.90 2.03 1okiA1 ARG 71 HB3 0.07 -0.04 0.15 -0.04 1.80 1.94 1okiA1 ARG 71 HG2 0.10 0.06 -0.19 -0.04 1.67 1.59 1okiA1 ARG 71 HG3 0.03 -0.01 0.11 -0.04 1.67 1.75 1okiA1 ARG 71 HD2 -0.14 -0.06 0.06 -0.04 3.22 3.04 1okiA1 ARG 71 HD3 -0.45 0.05 0.04 -0.04 3.22 2.82 1okiA1 ARG 72 H 0.13 0.21 0.27 -0.55 8.46 8.52 1okiA1 ARG 72 HA -0.02 0.30 0.95 -0.75 4.34 4.81 1okiA1 ARG 72 HB2 -0.74 0.02 0.04 -0.04 1.90 1.18 1okiA1 ARG 72 HB3 -0.17 0.06 -0.27 -0.04 1.80 1.38 1okiA1 ARG 72 HG2 0.02 -0.08 0.06 -0.04 1.67 1.62 1okiA1 ARG 72 HG3 -0.11 -0.04 -0.17 -0.04 1.67 1.30 1okiA1 ARG 72 HD2 0.08 -0.05 -0.06 -0.04 3.22 3.14 1okiA1 ARG 72 HD3 0.12 -0.01 -0.12 -0.04 3.22 3.17 1okiA1 ALA 73 H -0.29 0.55 0.34 -0.55 8.40 8.46 1okiA1 ALA 73 HA -0.12 0.08 0.71 -0.75 4.34 4.26 1okiA1 ALA 73 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 1okiA1 GLU 74 H -0.30 0.18 0.21 -0.55 8.60 8.15 1okiA1 GLU 74 HA -0.14 0.30 1.13 -0.75 4.29 4.82 1okiA1 GLU 74 HB2 -0.07 0.01 0.01 -0.04 2.09 2.01 1okiA1 GLU 74 HB3 -0.11 -0.02 -0.04 -0.04 1.99 1.77 1okiA1 GLU 74 HG2 -0.14 -0.04 0.11 -0.04 2.34 2.22 1okiA1 GLU 74 HG3 -0.11 0.01 -0.13 -0.04 2.34 2.07 1okiA1 PHE 75 H 0.06 0.47 0.37 -0.55 8.34 8.69 1okiA1 PHE 75 HA 0.12 0.11 0.96 -0.75 4.62 5.06 1okiA1 PHE 75 HB2 -0.14 -0.03 0.08 -0.04 3.15 3.02 1okiA1 PHE 75 HB3 0.35 0.17 0.07 -0.04 3.06 3.61 1okiA1 PHE 75 HD2 -0.01 0.09 -0.09 -0.04 7.28 7.23 1okiA1 PHE 75 HE2 -0.06 -0.01 -0.13 -0.04 7.38 7.14 1okiA1 PHE 75 HZ 0.04 0.01 -0.12 -0.04 7.32 7.20 1okiA1 SER 76 H 0.30 0.14 0.21 -0.55 8.46 8.56 1okiA1 SER 76 HA 0.45 0.42 0.97 -0.75 4.49 5.57 1okiA1 SER 76 HB2 0.19 0.03 0.23 -0.04 3.95 4.35 1okiA1 SER 76 HB3 0.17 -0.03 0.09 -0.04 3.93 4.11 1okiA1 GLY 77 H 0.52 0.13 0.10 -0.55 8.43 8.63 1okiA1 GLY 77 HA2 0.08 0.16 0.59 -0.51 4.01 4.33 1okiA1 GLY 77 HA3 0.18 0.02 0.33 -0.51 4.01 4.03 1okiA1 GLU 78 H 0.13 0.10 0.11 -0.55 8.60 8.39 1okiA1 GLU 78 HA 0.44 0.21 0.25 -0.75 4.29 4.45 1okiA1 GLU 78 HB2 0.23 0.15 0.23 -0.04 2.09 2.66 1okiA1 GLU 78 HB3 0.05 -0.05 0.21 -0.04 1.99 2.17 1okiA1 GLU 78 HG2 0.08 -0.07 0.09 -0.04 2.34 2.40 1okiA1 GLU 78 HG3 0.16 0.04 -0.05 -0.04 2.34 2.44 1okiA1 SER 80 HA -0.84 -0.10 0.36 -0.75 4.49 3.16 1okiA1 SER 80 HB2 -0.38 -0.08 0.14 -0.04 3.95 3.59 1okiA1 SER 80 HB3 -0.12 0.05 0.07 -0.04 3.93 3.88 1okiA1 ASN 81 H -0.20 0.29 0.09 -0.55 8.53 8.17 1okiA1 ASN 81 HA -0.16 0.17 0.79 -0.75 4.76 4.81 1okiA1 ASN 81 HB2 -0.12 0.09 -0.20 -0.04 2.88 2.61 1okiA1 ASN 81 HB3 -0.07 -0.01 0.17 -0.04 2.79 2.84 1okiA1 ASN 81 HD21 -0.05 0.00 0.04 -0.04 7.03 6.99 1okiA1 ASN 81 HD22 -0.08 0.06 0.03 -0.04 7.74 7.72 1okiA1 LEU 82 H -0.10 0.60 0.23 -0.55 8.37 8.55 1okiA1 LEU 82 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1okiA1 LEU 82 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 1okiA1 LEU 82 HB3 0.12 0.10 -0.01 -0.04 1.64 1.81 1okiA1 LEU 82 HG -0.28 -0.04 -0.23 -0.04 1.64 1.05 1okiA1 LEU 82 HD13 0.05 -0.02 -0.29 -0.04 0.93 0.63 1okiA1 LEU 82 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.63 1okiA1 ALA 83 H 0.01 0.09 -0.13 -0.55 8.40 7.83 1okiA1 ALA 83 HA 0.06 0.04 0.17 -0.75 4.34 3.85 1okiA1 ALA 83 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1okiA1 ASP 84 H 0.01 0.12 -0.26 -0.55 8.40 7.71 1okiA1 ASP 84 HA 0.01 0.05 0.43 -0.75 4.63 4.38 1okiA1 ASP 84 HB2 0.00 0.20 0.11 -0.04 2.71 2.99 1okiA1 ASP 84 HB3 0.01 0.01 0.04 -0.04 2.70 2.73 1okiA1 ARG 85 H 0.10 0.19 -0.43 -0.55 8.46 7.76 1okiA1 ARG 85 HA 0.11 0.14 0.73 -0.75 4.34 4.57 1okiA1 ARG 85 HB2 0.25 0.01 0.08 -0.04 1.90 2.19 1okiA1 ARG 85 HB3 0.39 -0.02 0.09 -0.04 1.80 2.22 1okiA1 ARG 85 HG2 0.14 -0.02 -0.08 -0.04 1.67 1.67 1okiA1 ARG 85 HG3 0.35 -0.01 -0.04 -0.04 1.67 1.93 1okiA1 ARG 85 HD2 0.13 0.04 0.07 -0.04 3.22 3.41 1okiA1 ARG 85 HD3 0.13 -0.02 -0.01 -0.04 3.22 3.28 1okiA1 GLY 86 H 0.06 0.35 -0.43 -0.55 8.43 7.86 1okiA1 GLY 86 HA2 -0.07 -0.00 0.25 -0.51 4.01 3.68 1okiA1 GLY 86 HA3 -0.17 0.11 0.58 -0.51 4.01 4.02 1okiA1 PHE 87 H 0.19 0.55 -0.06 -0.55 8.34 8.47 1okiA1 PHE 87 HA 0.05 0.13 0.89 -0.75 4.62 4.94 1okiA1 PHE 87 HB2 0.07 -0.03 -0.04 -0.04 3.15 3.10 1okiA1 PHE 87 HB3 0.07 0.11 -0.13 -0.04 3.06 3.07 1okiA1 PHE 87 HD2 0.10 0.06 -0.25 -0.04 7.28 7.16 1okiA1 PHE 87 HE2 0.07 0.05 -0.26 -0.04 7.38 7.20 1okiA1 PHE 87 HZ 0.01 -0.04 -0.47 -0.04 7.32 6.79 1okiA1 ASP 88 H 0.04 0.20 -0.03 -0.55 8.40 8.07 1okiA1 ASP 88 HA 0.06 0.01 0.52 -0.75 4.63 4.47 1okiA1 ASP 88 HB2 0.03 0.01 0.06 -0.04 2.71 2.77 1okiA1 ASP 88 HB3 0.03 0.00 0.03 -0.04 2.70 2.72 1okiA1 ARG 89 H 0.14 0.14 -0.11 -0.55 8.46 8.08 1okiA1 ARG 89 HA 0.12 0.15 0.62 -0.75 4.34 4.47 1okiA1 ARG 89 HB2 0.11 -0.03 0.03 -0.04 1.90 1.96 1okiA1 ARG 89 HB3 0.11 0.07 -0.01 -0.04 1.80 1.93 1okiA1 ARG 89 HG2 0.05 -0.09 -0.39 -0.04 1.67 1.20 1okiA1 ARG 89 HG3 0.05 -0.03 -0.05 -0.04 1.67 1.60 1okiA1 ARG 89 HD2 0.05 0.17 0.17 -0.04 3.22 3.57 1okiA1 ARG 89 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 1okiA1 VAL 90 H 0.19 0.25 0.13 -0.55 8.24 8.26 1okiA1 VAL 90 HA 0.22 0.23 0.67 -0.75 4.13 4.50 1okiA1 VAL 90 HB 0.09 -0.00 0.07 -0.04 2.12 2.24 1okiA1 VAL 90 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1okiA1 VAL 90 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.72 1okiA1 ARG 91 H 0.28 0.62 0.13 -0.55 8.46 8.94 1okiA1 ARG 91 HA 0.34 0.12 0.87 -0.75 4.34 4.92 1okiA1 ARG 91 HB2 0.16 0.08 -0.46 -0.04 1.90 1.64 1okiA1 ARG 91 HB3 0.13 -0.16 -0.03 -0.04 1.80 1.70 1okiA1 ARG 91 HG2 0.15 -0.01 -0.12 -0.04 1.67 1.65 1okiA1 ARG 91 HG3 0.17 0.06 -0.28 -0.04 1.67 1.57 1okiA1 ARG 91 HD2 0.10 0.10 0.15 -0.04 3.22 3.52 1okiA1 ARG 91 HD3 0.09 -0.12 0.05 -0.04 3.22 3.20 1okiA1 SER 92 H 0.35 0.36 0.13 -0.55 8.46 8.75 1okiA1 SER 92 HA 0.48 0.13 0.15 -0.75 4.49 4.48 1okiA1 SER 92 HB2 -0.21 0.06 0.17 -0.04 3.95 3.92 1okiA1 SER 92 HB3 -0.16 0.15 0.12 -0.04 3.93 4.00 1okiA1 ILE 93 H 0.55 0.60 0.25 -0.55 8.25 9.11 1okiA1 ILE 93 HA 0.30 0.31 0.95 -0.75 4.18 4.99 1okiA1 ILE 93 HB 0.09 -0.05 -0.05 -0.04 1.89 1.84 1okiA1 ILE 93 HG12 -0.26 0.06 -0.05 -0.04 1.49 1.20 1okiA1 ILE 93 HG13 -0.14 -0.09 -0.65 -0.04 1.21 0.29 1okiA1 ILE 93 HG23 -0.21 -0.00 -0.29 -0.04 0.93 0.39 1okiA1 ILE 93 HD13 -1.01 -0.00 -0.21 -0.04 0.88 -0.38 1okiA1 ILE 94 H 0.22 0.57 0.30 -0.55 8.25 8.79 1okiA1 ILE 94 HA 0.14 0.27 0.90 -0.75 4.18 4.73 1okiA1 ILE 94 HB 0.15 -0.05 0.09 -0.04 1.89 2.04 1okiA1 ILE 94 HG12 -0.46 0.01 0.01 -0.04 1.49 1.01 1okiA1 ILE 94 HG13 -0.03 -0.08 -0.36 -0.04 1.21 0.70 1okiA1 ILE 94 HG23 -0.03 -0.00 -0.28 -0.04 0.93 0.57 1okiA1 ILE 94 HD13 -0.33 0.01 -0.11 -0.04 0.88 0.41 1okiA1 VAL 95 H 0.15 0.64 0.21 -0.55 8.24 8.68 1okiA1 VAL 95 HA -0.05 0.17 1.04 -0.75 4.13 4.54 1okiA1 VAL 95 HB 0.21 0.08 -0.04 -0.04 2.12 2.33 1okiA1 VAL 95 HG13 0.29 0.01 -0.40 -0.04 0.97 0.82 1okiA1 VAL 95 HG23 -0.08 -0.00 -0.23 -0.04 0.95 0.59 1okiA1 SER 96 H 0.06 0.44 0.13 -0.55 8.46 8.54 1okiA1 SER 96 HA 0.04 0.17 0.94 -0.75 4.49 4.88 1okiA1 SER 96 HB2 0.03 -0.00 0.06 -0.04 3.95 3.99 1okiA1 SER 96 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.83 1okiA1 ALA 97 H 0.21 0.44 0.13 -0.55 8.40 8.63 1okiA1 ALA 97 HA 0.06 0.07 0.47 -0.75 4.34 4.19 1okiA1 ALA 97 HB3 0.03 0.05 -0.06 -0.04 1.41 1.39 1okiA1 GLY 98 H 0.07 0.16 0.10 -0.55 8.43 8.22 1okiA1 GLY 98 HA2 0.39 0.21 0.75 -0.51 4.01 4.85 1okiA1 GLY 98 HA3 0.33 -0.04 0.22 -0.51 4.01 4.02 1okiA1 PRO 99 HA 0.31 0.13 0.46 -0.51 4.44 4.82 1okiA1 PRO 99 HB2 0.14 0.08 -0.14 -0.04 2.28 2.32 1okiA1 PRO 99 HB3 0.14 -0.06 -0.02 -0.04 2.02 2.04 1okiA1 PRO 99 HG2 0.11 0.05 -0.06 -0.04 2.03 2.09 1okiA1 PRO 99 HG3 0.10 -0.00 -0.06 -0.04 2.03 2.02 1okiA1 PRO 99 HD2 0.19 0.24 0.27 -0.04 3.68 4.35 1okiA1 PRO 99 HD3 0.12 0.03 0.21 -0.04 3.65 3.97 1okiA1 TRP 100 H 0.39 0.61 0.28 -0.55 7.97 8.71 1okiA1 TRP 100 HA 0.03 0.15 0.91 -0.75 4.62 4.96 1okiA1 TRP 100 HB2 -0.06 -0.03 -0.06 -0.04 3.23 3.04 1okiA1 TRP 100 HB3 -0.01 0.05 -0.16 -0.04 3.23 3.07 1okiA1 TRP 100 HD1 0.09 -0.08 -0.18 -0.04 7.22 7.01 1okiA1 TRP 100 HE1 0.16 0.26 -0.06 -0.04 10.20 10.53 1okiA1 TRP 100 HE3 0.16 -0.02 -0.51 -0.04 7.59 7.17 1okiA1 TRP 100 HZ2 0.16 0.01 -0.49 -0.04 7.44 7.09 1okiA1 TRP 100 HZ3 0.38 0.08 -0.54 -0.04 7.13 7.01 1okiA1 TRP 100 HH2 0.21 -0.06 -0.58 -0.04 7.19 6.72 1okiA1 VAL 101 H 0.20 0.66 0.24 -0.55 8.24 8.79 1okiA1 VAL 101 HA -0.01 0.25 0.94 -0.75 4.13 4.55 1okiA1 VAL 101 HB -0.02 -0.03 -0.04 -0.04 2.12 2.00 1okiA1 VAL 101 HG13 0.13 0.01 -0.01 -0.04 0.97 1.05 1okiA1 VAL 101 HG23 -0.48 0.00 -0.15 -0.04 0.95 0.28 1okiA1 ALA 102 H -0.09 0.74 0.30 -0.55 8.40 8.80 1okiA1 ALA 102 HA 0.20 0.16 1.08 -0.75 4.34 5.02 1okiA1 ALA 102 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 1okiA1 PHE 103 H 0.28 0.63 0.34 -0.55 8.34 9.03 1okiA1 PHE 103 HA -0.01 0.38 1.04 -0.75 4.62 5.28 1okiA1 PHE 103 HB2 0.04 -0.10 -0.04 -0.04 3.15 3.00 1okiA1 PHE 103 HB3 0.03 0.25 -0.14 -0.04 3.06 3.16 1okiA1 PHE 103 HD2 0.15 0.04 -0.47 -0.04 7.28 6.97 1okiA1 PHE 103 HE2 0.13 0.02 -0.17 -0.04 7.38 7.32 1okiA1 PHE 103 HZ 0.05 -0.01 -0.12 -0.04 7.32 7.20 1okiA1 GLU 104 H 0.14 0.65 0.21 -0.55 8.60 9.05 1okiA1 GLU 104 HA 0.29 0.24 0.25 -0.75 4.29 4.32 1okiA1 GLU 104 HB2 0.19 0.02 0.17 -0.04 2.09 2.43 1okiA1 GLU 104 HB3 0.11 -0.05 0.25 -0.04 1.99 2.25 1okiA1 GLU 104 HG2 0.11 0.00 -0.21 -0.04 2.34 2.20 1okiA1 GLU 104 HG3 0.17 -0.05 0.02 -0.04 2.34 2.45 1okiA1 GLN 105 H 0.12 0.54 -0.09 -0.55 8.47 8.50 1okiA1 GLN 105 HA 0.02 0.12 0.78 -0.75 4.36 4.52 1okiA1 GLN 105 HB2 0.01 0.07 -0.23 -0.04 2.15 1.95 1okiA1 GLN 105 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 1okiA1 GLN 105 HG2 0.02 0.03 -0.11 -0.04 2.40 2.29 1okiA1 GLN 105 HG3 0.05 -0.13 -0.34 -0.04 2.39 1.93 1okiA1 GLN 105 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1okiA1 GLN 105 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.58 1okiA1 SER 106 H -0.06 0.08 0.11 -0.55 8.46 8.04 1okiA1 SER 106 HA -0.21 0.16 0.42 -0.75 4.49 4.11 1okiA1 SER 106 HB2 -0.16 0.18 0.29 -0.04 3.95 4.22 1okiA1 SER 106 HB3 -0.09 -0.09 0.22 -0.04 3.93 3.92 1okiA1 ASN 107 H -0.51 0.74 0.35 -0.55 8.53 8.57 1okiA1 ASN 107 HA -0.72 0.02 0.36 -0.75 4.76 3.67 1okiA1 ASN 107 HB2 -0.15 0.11 -0.12 -0.04 2.88 2.68 1okiA1 ASN 107 HB3 -0.12 0.00 0.13 -0.04 2.79 2.76 1okiA1 ASN 107 HD21 -0.13 -0.02 -0.01 -0.04 7.03 6.82 1okiA1 ASN 107 HD22 -0.21 0.02 0.07 -0.04 7.74 7.58 1okiA1 PHE 108 H -0.73 0.08 -0.29 -0.55 8.34 6.84 1okiA1 PHE 108 HA -1.23 -0.00 0.13 -0.75 4.62 2.76 1okiA1 PHE 108 HB2 -0.46 0.15 -0.10 -0.04 3.15 2.70 1okiA1 PHE 108 HB3 -1.24 0.01 0.01 -0.04 3.06 1.80 1okiA1 PHE 108 HD2 -0.17 0.07 -0.22 -0.04 7.28 6.92 1okiA1 PHE 108 HE2 -0.06 0.07 -0.05 -0.04 7.38 7.31 1okiA1 PHE 108 HZ -0.07 0.03 -0.01 -0.04 7.32 7.23 1okiA1 ARG 109 H -0.18 0.22 -0.40 -0.55 8.46 7.55 1okiA1 ARG 109 HA -0.04 0.23 0.84 -0.75 4.34 4.61 1okiA1 ARG 109 HB2 -0.05 -0.04 -0.14 -0.04 1.90 1.63 1okiA1 ARG 109 HB3 -0.02 -0.11 0.01 -0.04 1.80 1.64 1okiA1 ARG 109 HG2 -0.05 0.01 -0.10 -0.04 1.67 1.49 1okiA1 ARG 109 HG3 -0.10 0.22 -0.32 -0.04 1.67 1.42 1okiA1 ARG 109 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.02 1okiA1 ARG 109 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.06 1okiA1 GLY 110 H 0.04 0.15 0.13 -0.55 8.43 8.21 1okiA1 GLY 110 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1okiA1 GLY 110 HA3 0.06 -0.01 0.56 -0.51 4.01 4.11 1okiA1 GLU 111 H 0.02 0.02 0.21 -0.55 8.60 8.30 1okiA1 GLU 111 HA -0.12 0.12 0.54 -0.75 4.29 4.07 1okiA1 GLU 111 HB2 0.03 -0.02 0.17 -0.04 2.09 2.23 1okiA1 GLU 111 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1okiA1 GLU 111 HG2 -0.85 0.11 -0.20 -0.04 2.34 1.36 1okiA1 GLU 111 HG3 -0.11 0.02 0.18 -0.04 2.34 2.39 1okiA1 MET 112 H -0.30 0.18 0.32 -0.55 8.47 8.12 1okiA1 MET 112 HA -0.56 0.34 0.94 -0.75 4.52 4.48 1okiA1 MET 112 HB2 -0.16 0.16 0.21 -0.04 2.15 2.31 1okiA1 MET 112 HB3 -0.26 -0.09 -0.23 -0.04 2.03 1.40 1okiA1 MET 112 HG2 -0.62 -0.00 -0.07 -0.04 2.63 1.89 1okiA1 MET 112 HG3 0.06 0.10 -0.11 -0.04 2.56 2.56 1okiA1 MET 112 HE3 0.23 0.04 0.09 -0.04 2.10 2.42 1okiA1 PHE 113 H -0.31 0.60 0.25 -0.55 8.34 8.33 1okiA1 PHE 113 HA -0.00 0.12 0.86 -0.75 4.62 4.84 1okiA1 PHE 113 HB2 -0.15 -0.10 -0.01 -0.04 3.15 2.85 1okiA1 PHE 113 HB3 0.09 0.20 -0.08 -0.04 3.06 3.23 1okiA1 PHE 113 HD2 0.06 0.00 -0.18 -0.04 7.28 7.12 1okiA1 PHE 113 HE2 0.23 -0.05 -0.10 -0.04 7.38 7.42 1okiA1 PHE 113 HZ 0.29 -0.04 -0.07 -0.04 7.32 7.47 1okiA1 ILE 114 H 0.08 0.18 0.09 -0.55 8.25 8.06 1okiA1 ILE 114 HA 0.04 0.24 0.89 -0.75 4.18 4.60 1okiA1 ILE 114 HB 0.05 -0.01 0.09 -0.04 1.89 1.97 1okiA1 ILE 114 HG12 0.00 0.01 -0.12 -0.04 1.49 1.35 1okiA1 ILE 114 HG13 -0.00 0.05 -0.08 -0.04 1.21 1.14 1okiA1 ILE 114 HG23 0.08 0.00 -0.20 -0.04 0.93 0.77 1okiA1 ILE 114 HD13 -0.08 -0.05 -0.27 -0.04 0.88 0.43 1okiA1 LEU 115 H 0.11 0.78 0.28 -0.55 8.37 8.99 1okiA1 LEU 115 HA 0.11 0.17 0.86 -0.75 4.35 4.74 1okiA1 LEU 115 HB2 0.02 -0.11 0.05 -0.04 1.64 1.56 1okiA1 LEU 115 HB3 -0.19 0.06 -0.12 -0.04 1.64 1.35 1okiA1 LEU 115 HG -0.11 0.09 -0.30 -0.04 1.64 1.29 1okiA1 LEU 115 HD13 -0.48 -0.02 -0.19 -0.04 0.93 0.20 1okiA1 LEU 115 HD23 -0.46 0.04 -0.28 -0.04 0.89 0.15 1okiA1 GLU 116 H 0.28 0.22 0.05 -0.55 8.60 8.61 1okiA1 GLU 116 HA 0.20 0.02 0.69 -0.75 4.29 4.45 1okiA1 GLU 116 HB2 0.15 0.07 0.03 -0.04 2.09 2.31 1okiA1 GLU 116 HB3 0.11 -0.01 0.08 -0.04 1.99 2.14 1okiA1 GLU 116 HG2 0.10 0.00 -0.03 -0.04 2.34 2.37 1okiA1 GLU 116 HG3 0.14 -0.06 -0.25 -0.04 2.34 2.12 1okiA1 LYS 117 H 0.13 0.04 0.06 -0.55 8.42 8.10 1okiA1 LYS 117 HA 0.13 0.09 0.27 -0.75 4.32 4.06 1okiA1 LYS 117 HB2 0.08 -0.10 0.02 -0.04 1.87 1.83 1okiA1 LYS 117 HB3 0.05 -0.04 0.09 -0.04 1.79 1.85 1okiA1 LYS 117 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.27 1okiA1 LYS 117 HG3 0.05 0.10 -0.07 -0.04 1.46 1.50 1okiA1 LYS 117 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1okiA1 LYS 117 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1okiA1 LYS 117 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.88 1okiA1 LYS 117 HE3 0.01 0.13 0.09 -0.04 2.99 3.18 1okiA1 GLY 118 H 0.07 0.51 0.41 -0.55 8.43 8.88 1okiA1 GLY 118 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 1okiA1 GLY 118 HA3 -0.12 0.15 0.82 -0.51 4.01 4.35 1okiA1 GLU 119 H -0.22 0.23 0.19 -0.55 8.60 8.25 1okiA1 GLU 119 HA -0.06 0.15 0.88 -0.75 4.29 4.51 1okiA1 GLU 119 HB2 -0.08 -0.00 0.14 -0.04 2.09 2.11 1okiA1 GLU 119 HB3 0.09 -0.01 -0.08 -0.04 1.99 1.95 1okiA1 GLU 119 HG2 -0.53 0.03 -0.07 -0.04 2.34 1.73 1okiA1 GLU 119 HG3 -0.19 -0.05 -0.15 -0.04 2.34 1.91 1okiA1 TYR 120 H 0.51 0.65 0.25 -0.55 8.29 9.14 1okiA1 TYR 120 HA 0.17 0.20 0.81 -0.75 4.56 4.99 1okiA1 TYR 120 HB2 0.40 -0.05 0.19 -0.04 3.06 3.56 1okiA1 TYR 120 HB3 0.42 -0.02 -0.05 -0.04 2.98 3.28 1okiA1 TYR 120 HD2 0.17 0.10 -0.32 -0.04 7.15 7.06 1okiA1 TYR 120 HE2 0.10 0.07 -0.13 -0.04 6.85 6.86 1okiA1 PRO 121 HA -0.76 0.01 0.48 -0.51 4.44 3.67 1okiA1 PRO 121 HB2 -0.26 0.00 0.07 -0.04 2.28 2.05 1okiA1 PRO 121 HB3 -0.31 0.05 0.09 -0.04 2.02 1.80 1okiA1 PRO 121 HG2 -0.09 0.02 0.03 -0.04 2.03 1.95 1okiA1 PRO 121 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1okiA1 PRO 121 HD2 0.05 0.14 0.20 -0.04 3.68 4.03 1okiA1 PRO 121 HD3 0.16 0.22 -0.09 -0.04 3.65 3.90 1okiA1 ARG 122 H -0.10 0.20 -0.16 -0.55 8.46 7.85 1okiA1 ARG 122 HA -0.14 0.45 0.80 -0.75 4.34 4.69 1okiA1 ARG 122 HB2 -0.36 -0.08 -0.06 -0.04 1.90 1.36 1okiA1 ARG 122 HB3 -0.30 -0.05 0.14 -0.04 1.80 1.56 1okiA1 ARG 122 HG2 -0.14 0.10 0.02 -0.04 1.67 1.61 1okiA1 ARG 122 HG3 -0.17 -0.10 -0.47 -0.04 1.67 0.89 1okiA1 ARG 122 HD2 -0.17 -0.00 -0.01 -0.04 3.22 3.00 1okiA1 ARG 122 HD3 -0.13 0.03 -0.04 -0.04 3.22 3.04 1okiA1 TRP 123 H -0.17 0.24 0.17 -0.55 7.97 7.66 1okiA1 TRP 123 HA -3.42 0.11 0.27 -0.75 4.62 0.83 1okiA1 TRP 123 HB2 -0.68 0.06 0.10 -0.04 3.23 2.66 1okiA1 TRP 123 HB3 -0.44 0.15 0.19 -0.04 3.23 3.08 1okiA1 TRP 123 HD1 -0.17 0.04 0.13 -0.04 7.22 7.18 1okiA1 TRP 123 HE1 -0.09 0.03 0.01 -0.04 10.20 10.11 1okiA1 TRP 123 HE3 -0.32 0.05 -0.20 -0.04 7.59 7.08 1okiA1 TRP 123 HZ2 -0.02 0.05 -0.07 -0.04 7.44 7.35 1okiA1 TRP 123 HZ3 0.06 -0.22 -0.21 -0.04 7.13 6.72 1okiA1 TRP 123 HH2 0.11 0.16 -0.18 -0.04 7.19 7.24 1okiA1 ASN 124 H -1.47 0.08 -0.26 -0.55 8.53 6.33 1okiA1 ASN 124 HA -1.18 0.07 0.43 -0.75 4.76 3.33 1okiA1 ASN 124 HB2 -0.71 0.08 0.12 -0.04 2.88 2.34 1okiA1 ASN 124 HB3 -2.14 -0.01 0.04 -0.04 2.79 0.64 1okiA1 ASN 124 HD21 -0.38 0.01 -0.01 -0.04 7.03 6.61 1okiA1 ASN 124 HD22 -0.60 0.02 -0.00 -0.04 7.74 7.11 1okiA1 THR 125 H -0.54 0.36 -0.56 -0.55 8.28 7.00 1okiA1 THR 125 HA -0.07 0.23 0.86 -0.75 4.39 4.65 1okiA1 THR 125 HB 0.03 0.07 0.16 -0.04 4.32 4.54 1okiA1 THR 125 HG23 -0.16 -0.03 -0.05 -0.04 1.22 0.94 1okiA1 TRP 126 H -0.44 0.23 -0.03 -0.55 7.97 7.18 1okiA1 TRP 126 HA 0.08 0.23 0.86 -0.75 4.62 5.04 1okiA1 TRP 126 HB2 -0.34 -0.02 -0.03 -0.04 3.23 2.79 1okiA1 TRP 126 HB3 -0.36 -0.03 -0.05 -0.04 3.23 2.74 1okiA1 TRP 126 HD1 -1.30 -0.07 -0.45 -0.04 7.22 5.36 1okiA1 TRP 126 HE1 -0.61 0.03 -0.17 -0.04 10.20 9.41 1okiA1 TRP 126 HE3 -0.02 -0.02 -0.18 -0.04 7.59 7.33 1okiA1 TRP 126 HZ2 0.05 0.11 -0.20 -0.04 7.44 7.36 1okiA1 TRP 126 HZ3 0.07 -0.10 -0.56 -0.04 7.13 6.50 1okiA1 TRP 126 HH2 0.09 0.16 -0.45 -0.04 7.19 6.95 1okiA1 SER 127 H -0.39 0.27 0.07 -0.55 8.46 7.86 1okiA1 SER 127 HA 0.32 0.10 0.75 -0.75 4.49 4.91 1okiA1 SER 127 HB2 0.11 0.15 0.08 -0.04 3.95 4.25 1okiA1 SER 127 HB3 -0.09 0.04 0.11 -0.04 3.93 3.95 1okiA1 SER 128 H 0.17 0.19 0.17 -0.55 8.46 8.43 1okiA1 SER 128 HA -0.26 0.26 0.81 -0.75 4.49 4.55 1okiA1 SER 128 HB2 0.10 -0.11 0.24 -0.04 3.95 4.13 1okiA1 SER 128 HB3 0.15 0.10 0.03 -0.04 3.93 4.17 1okiA1 SER 129 H -0.09 -0.04 0.01 -0.55 8.46 7.81 1okiA1 SER 129 HA -0.15 0.19 0.86 -0.75 4.49 4.63 1okiA1 SER 129 HB2 -0.35 0.04 0.02 -0.04 3.95 3.61 1okiA1 SER 129 HB3 -0.06 0.06 -0.24 -0.04 3.93 3.64 1okiA1 TYR 130 H -0.18 0.01 -0.06 -0.55 8.29 7.51 1okiA1 TYR 130 HA 0.47 0.02 0.19 -0.75 4.56 4.49 1okiA1 TYR 130 HB2 0.11 0.18 0.05 -0.04 3.06 3.36 1okiA1 TYR 130 HB3 0.18 -0.02 0.12 -0.04 2.98 3.22 1okiA1 TYR 130 HD2 -0.14 -0.01 -0.15 -0.04 7.15 6.80 1okiA1 TYR 130 HE2 -0.12 0.16 -0.02 -0.04 6.85 6.84 1okiA1 ARG 131 H 0.28 -0.05 -0.22 -0.55 8.46 7.91 1okiA1 ARG 131 HA 0.17 0.22 0.53 -0.75 4.34 4.50 1okiA1 ARG 131 HB2 0.26 -0.07 0.01 -0.04 1.90 2.06 1okiA1 ARG 131 HB3 0.19 0.01 0.02 -0.04 1.80 1.98 1okiA1 ARG 131 HG2 -0.03 0.00 -0.18 -0.04 1.67 1.43 1okiA1 ARG 131 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 1okiA1 ARG 131 HD2 0.11 0.10 -0.16 -0.04 3.22 3.23 1okiA1 ARG 131 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1okiA1 SER 132 H 0.27 0.10 -0.01 -0.55 8.46 8.27 1okiA1 SER 132 HA -0.11 0.16 0.77 -0.75 4.49 4.56 1okiA1 SER 132 HB2 0.12 0.10 -0.13 -0.04 3.95 3.99 1okiA1 SER 132 HB3 0.28 -0.01 0.05 -0.04 3.93 4.21 1okiA1 ASP 133 H -0.47 0.20 0.09 -0.55 8.40 7.68 1okiA1 ASP 133 HA -0.56 0.16 0.73 -0.75 4.63 4.20 1okiA1 ASP 133 HB2 -1.08 0.02 0.19 -0.04 2.71 1.80 1okiA1 ASP 133 HB3 -2.72 -0.02 0.02 -0.04 2.70 -0.06 1okiA1 ARG 134 H 0.05 -0.02 -0.27 -0.55 8.46 7.67 1okiA1 ARG 134 HA 0.11 0.19 0.79 -0.75 4.34 4.67 1okiA1 ARG 134 HB2 0.10 -0.04 0.06 -0.04 1.90 1.98 1okiA1 ARG 134 HB3 0.08 0.10 0.07 -0.04 1.80 2.01 1okiA1 ARG 134 HG2 -0.03 -0.16 0.01 -0.04 1.67 1.46 1okiA1 ARG 134 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1okiA1 ARG 134 HD2 0.02 0.11 0.02 -0.04 3.22 3.33 1okiA1 ARG 134 HD3 -0.04 0.01 -0.39 -0.04 3.22 2.77 1okiA1 LEU 135 H 0.13 0.23 0.06 -0.55 8.37 8.24 1okiA1 LEU 135 HA 0.19 0.17 0.58 -0.75 4.35 4.53 1okiA1 LEU 135 HB2 0.11 0.05 -0.48 -0.04 1.64 1.28 1okiA1 LEU 135 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1okiA1 LEU 135 HG 0.02 0.04 -0.11 -0.04 1.64 1.55 1okiA1 LEU 135 HD13 -1.15 -0.01 -0.19 -0.04 0.93 -0.46 1okiA1 LEU 135 HD23 -0.10 -0.02 -0.28 -0.04 0.89 0.46 1okiA1 MET 136 H 0.10 0.65 0.12 -0.55 8.47 8.79 1okiA1 MET 136 HA 0.00 0.16 0.88 -0.75 4.52 4.81 1okiA1 MET 136 HB2 0.02 0.12 -0.37 -0.04 2.15 1.89 1okiA1 MET 136 HB3 -0.05 -0.15 -0.11 -0.04 2.03 1.68 1okiA1 MET 136 HG2 0.05 0.03 -0.29 -0.04 2.63 2.37 1okiA1 MET 136 HG3 0.01 -0.04 0.01 -0.04 2.56 2.51 1okiA1 MET 136 HE3 -0.03 -0.08 0.14 -0.04 2.10 2.09 1okiA1 SER 137 H 0.07 0.41 0.19 -0.55 8.46 8.58 1okiA1 SER 137 HA -0.43 0.09 0.36 -0.75 4.49 3.75 1okiA1 SER 137 HB2 -0.62 0.03 0.17 -0.04 3.95 3.48 1okiA1 SER 137 HB3 -0.43 0.12 -0.06 -0.04 3.93 3.52 1okiA1 PHE 138 H -0.16 0.32 0.25 -0.55 8.34 8.19 1okiA1 PHE 138 HA 0.46 0.22 0.70 -0.75 4.62 5.24 1okiA1 PHE 138 HB2 0.21 0.04 -0.08 -0.04 3.15 3.28 1okiA1 PHE 138 HB3 -0.00 0.02 0.03 -0.04 3.06 3.07 1okiA1 PHE 138 HD2 0.05 0.03 -0.44 -0.04 7.28 6.87 1okiA1 PHE 138 HE2 -0.46 0.08 -0.16 -0.04 7.38 6.80 1okiA1 PHE 138 HZ -2.44 0.03 -0.17 -0.04 7.32 4.70 1okiA1 ARG 139 H 0.53 0.68 0.33 -0.55 8.46 9.44 1okiA1 ARG 139 HA 0.40 0.05 0.50 -0.75 4.34 4.53 1okiA1 ARG 139 HB2 -0.09 0.05 0.13 -0.04 1.90 1.94 1okiA1 ARG 139 HB3 -0.03 -0.01 -0.07 -0.04 1.80 1.65 1okiA1 ARG 139 HG2 0.25 -0.04 -0.03 -0.04 1.67 1.81 1okiA1 ARG 139 HG3 0.02 0.10 -0.18 -0.04 1.67 1.56 1okiA1 ARG 139 HD2 -0.23 0.03 -0.02 -0.04 3.22 2.95 1okiA1 ARG 139 HD3 -0.62 -0.04 -0.07 -0.04 3.22 2.46 1okiA1 PRO 140 HA -1.08 0.12 0.61 -0.51 4.44 3.58 1okiA1 PRO 140 HB2 -1.00 -0.01 -0.14 -0.04 2.28 1.08 1okiA1 PRO 140 HB3 -2.53 0.12 -0.05 -0.04 2.02 -0.49 1okiA1 PRO 140 HG2 -0.65 0.05 0.02 -0.04 2.03 1.41 1okiA1 PRO 140 HG3 -1.58 0.08 -0.14 -0.04 2.03 0.35 1okiA1 PRO 140 HD2 -0.28 0.08 0.18 -0.04 3.68 3.61 1okiA1 PRO 140 HD3 -0.18 0.07 -0.07 -0.04 3.65 3.43 1okiA1 ILE 141 H -0.31 0.65 0.24 -0.55 8.25 8.28 1okiA1 ILE 141 HA -0.10 0.08 0.78 -0.75 4.18 4.19 1okiA1 ILE 141 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 1okiA1 ILE 141 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 1okiA1 ILE 141 HG13 -0.00 -0.10 -0.32 -0.04 1.21 0.74 1okiA1 ILE 141 HG23 0.02 0.04 -0.16 -0.04 0.93 0.79 1okiA1 ILE 141 HD13 0.05 -0.01 -0.38 -0.04 0.88 0.50 1okiA1 LYS 142 H -0.07 0.11 0.03 -0.55 8.42 7.93 1okiA1 LYS 142 HA 0.07 0.08 0.50 -0.75 4.32 4.21 1okiA1 LYS 142 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 1okiA1 LYS 142 HB3 -0.01 0.03 -0.06 -0.04 1.79 1.71 1okiA1 LYS 142 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1okiA1 LYS 142 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.36 1okiA1 LYS 142 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1okiA1 LYS 142 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1okiA1 LYS 142 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1okiA1 LYS 142 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 1okiA1 MET 143 H 0.13 0.25 0.26 -0.55 8.47 8.55 1okiA1 MET 143 HA -0.06 0.14 0.89 -0.75 4.52 4.74 1okiA1 MET 143 HB2 0.28 0.02 0.10 -0.04 2.15 2.51 1okiA1 MET 143 HB3 0.13 -0.04 0.09 -0.04 2.03 2.17 1okiA1 MET 143 HG2 0.13 0.22 -0.34 -0.04 2.63 2.60 1okiA1 MET 143 HG3 0.16 -0.00 0.02 -0.04 2.56 2.70 1okiA1 MET 143 HE3 0.09 -0.04 -0.23 -0.04 2.10 1.88 1okiA1 ASP 144 H -0.47 0.28 0.25 -0.55 8.40 7.91 1okiA1 ASP 144 HA -1.92 0.15 0.44 -0.75 4.63 2.54 1okiA1 ASP 144 HB2 -0.57 -0.11 0.24 -0.04 2.71 2.24 1okiA1 ASP 144 HB3 -0.36 0.20 -0.01 -0.04 2.70 2.50 1okiA1 ALA 145 H -0.81 0.14 0.17 -0.55 8.40 7.36 1okiA1 ALA 145 HA -0.41 0.21 0.79 -0.75 4.34 4.18 1okiA1 ALA 145 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 1okiA1 GLN 146 H -0.36 -0.03 -0.16 -0.55 8.47 7.37 1okiA1 GLN 146 HA -0.15 0.01 0.39 -0.75 4.36 3.85 1okiA1 GLN 146 HB2 -0.26 -0.04 0.08 -0.04 2.15 1.89 1okiA1 GLN 146 HB3 -0.16 0.09 0.10 -0.04 2.02 2.00 1okiA1 GLN 146 HG2 -0.21 -0.10 0.08 -0.04 2.40 2.12 1okiA1 GLN 146 HG3 -0.14 0.04 0.06 -0.04 2.39 2.30 1okiA1 GLN 146 HE21 -0.07 0.04 -0.02 -0.04 6.97 6.87 1okiA1 GLN 146 HE22 -0.15 -0.12 -0.03 -0.04 7.69 7.35 1okiA1 GLU 147 H -0.10 0.04 0.17 -0.55 8.60 8.16 1okiA1 GLU 147 HA -0.07 0.14 0.57 -0.75 4.29 4.17 1okiA1 GLU 147 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.05 1okiA1 GLU 147 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 1okiA1 GLU 147 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1okiA1 GLU 147 HG3 -0.04 0.02 0.09 -0.04 2.34 2.37 1okiA1 HIS 148 H 0.07 0.09 0.15 -0.55 8.41 8.18 1okiA1 HIS 148 HA 0.02 0.38 0.54 -0.75 4.63 4.82 1okiA1 HIS 148 HB2 -0.31 -0.14 0.12 -0.04 3.26 2.89 1okiA1 HIS 148 HB3 -0.67 0.05 -0.11 -0.04 3.20 2.42 1okiA1 HIS 148 HD2 -1.46 0.06 -0.25 -0.04 6.97 5.28 1okiA1 HIS 148 HE1 -0.26 0.06 -0.09 -0.04 7.75 7.41 1okiA1 LYS 149 H 0.46 0.76 0.31 -0.55 8.42 9.40 1okiA1 LYS 149 HA 0.30 0.22 0.94 -0.75 4.32 5.03 1okiA1 LYS 149 HB2 0.11 0.01 -0.22 -0.04 1.87 1.73 1okiA1 LYS 149 HB3 0.10 -0.07 0.02 -0.04 1.79 1.80 1okiA1 LYS 149 HG2 0.02 -0.04 -0.20 -0.04 1.46 1.20 1okiA1 LYS 149 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 1okiA1 LYS 149 HD2 0.03 0.01 -0.07 -0.04 1.69 1.61 1okiA1 LYS 149 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.55 1okiA1 LYS 149 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.83 1okiA1 LYS 149 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1okiA1 ILE 150 H -0.08 0.61 0.37 -0.55 8.25 8.60 1okiA1 ILE 150 HA -0.19 0.15 1.04 -0.75 4.18 4.42 1okiA1 ILE 150 HB -1.25 0.03 -0.24 -0.04 1.89 0.39 1okiA1 ILE 150 HG12 -0.49 0.02 -0.24 -0.04 1.49 0.74 1okiA1 ILE 150 HG13 -0.37 0.03 -0.08 -0.04 1.21 0.76 1okiA1 ILE 150 HG23 -1.30 0.01 -0.12 -0.04 0.93 -0.51 1okiA1 ILE 150 HD13 -0.84 -0.00 -0.19 -0.04 0.88 -0.19 1okiA1 SER 151 H -0.16 0.66 0.39 -0.55 8.46 8.80 1okiA1 SER 151 HA -0.34 0.30 1.15 -0.75 4.49 4.85 1okiA1 SER 151 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 1okiA1 SER 151 HB3 -0.42 0.05 -0.03 -0.04 3.93 3.49 1okiA1 LEU 152 H -0.55 0.65 0.36 -0.55 8.37 8.29 1okiA1 LEU 152 HA -0.13 0.19 1.00 -0.75 4.35 4.65 1okiA1 LEU 152 HB2 -0.82 -0.06 0.01 -0.04 1.64 0.72 1okiA1 LEU 152 HB3 -0.25 0.06 -0.02 -0.04 1.64 1.39 1okiA1 LEU 152 HG -0.52 -0.02 -0.22 -0.04 1.64 0.84 1okiA1 LEU 152 HD13 -0.48 0.00 -0.18 -0.04 0.93 0.23 1okiA1 LEU 152 HD23 -0.38 0.02 -0.28 -0.04 0.89 0.21 1okiA1 PHE 153 H 0.30 0.55 0.32 -0.55 8.34 8.96 1okiA1 PHE 153 HA 0.24 0.34 0.98 -0.75 4.62 5.42 1okiA1 PHE 153 HB2 0.19 -0.08 -0.01 -0.04 3.15 3.21 1okiA1 PHE 153 HB3 0.15 0.19 -0.12 -0.04 3.06 3.25 1okiA1 PHE 153 HD2 0.18 0.12 -0.41 -0.04 7.28 7.12 1okiA1 PHE 153 HE2 0.05 -0.03 -0.19 -0.04 7.38 7.17 1okiA1 PHE 153 HZ -0.04 -0.03 -0.14 -0.04 7.32 7.08 1okiA1 GLU 154 H 0.24 0.59 0.22 -0.55 8.60 9.10 1okiA1 GLU 154 HA -0.03 0.27 0.43 -0.75 4.29 4.21 1okiA1 GLU 154 HB2 -0.20 0.04 0.21 -0.04 2.09 2.10 1okiA1 GLU 154 HB3 -0.01 -0.10 0.21 -0.04 1.99 2.05 1okiA1 GLU 154 HG2 -0.10 -0.03 -0.08 -0.04 2.34 2.09 1okiA1 GLU 154 HG3 -0.23 0.05 0.09 -0.04 2.34 2.20 1okiA1 GLY 155 H 0.15 0.64 0.00 -0.55 8.43 8.68 1okiA1 GLY 155 HA2 0.08 0.10 0.73 -0.51 4.01 4.40 1okiA1 GLY 155 HA3 0.08 0.00 0.16 -0.51 4.01 3.74 1okiA1 ALA 156 H 0.18 0.08 0.13 -0.55 8.40 8.24 1okiA1 ALA 156 HA 0.01 0.24 0.34 -0.75 4.34 4.18 1okiA1 ALA 156 HB3 0.04 0.01 0.20 -0.04 1.41 1.62 1okiA1 ASN 157 H -0.38 0.68 0.34 -0.55 8.53 8.62 1okiA1 ASN 157 HA -0.71 -0.02 0.36 -0.75 4.76 3.63 1okiA1 ASN 157 HB2 -0.10 0.14 -0.17 -0.04 2.88 2.71 1okiA1 ASN 157 HB3 -0.11 -0.00 0.14 -0.04 2.79 2.77 1okiA1 ASN 157 HD21 -0.08 -0.01 -0.06 -0.04 7.03 6.84 1okiA1 ASN 157 HD22 -0.06 0.03 -0.14 -0.04 7.74 7.53 1okiA1 PHE 158 H -0.53 0.13 -0.37 -0.55 8.34 7.01 1okiA1 PHE 158 HA -0.83 0.03 0.11 -0.75 4.62 3.17 1okiA1 PHE 158 HB2 -0.36 0.13 -0.12 -0.04 3.15 2.76 1okiA1 PHE 158 HB3 -1.21 -0.01 -0.03 -0.04 3.06 1.78 1okiA1 PHE 158 HD2 -0.45 0.08 -0.27 -0.04 7.28 6.60 1okiA1 PHE 158 HE2 -0.05 0.08 -0.19 -0.04 7.38 7.18 1okiA1 PHE 158 HZ -0.07 -0.06 -0.30 -0.04 7.32 6.85 1okiA1 LYS 159 H 0.01 0.25 -0.42 -0.55 8.42 7.71 1okiA1 LYS 159 HA 0.10 0.20 0.81 -0.75 4.32 4.68 1okiA1 LYS 159 HB2 0.05 -0.07 -0.10 -0.04 1.87 1.71 1okiA1 LYS 159 HB3 0.05 -0.10 0.05 -0.04 1.79 1.75 1okiA1 LYS 159 HG2 -0.01 0.18 -0.34 -0.04 1.46 1.25 1okiA1 LYS 159 HG3 0.01 -0.07 -0.08 -0.04 1.46 1.28 1okiA1 LYS 159 HD2 0.03 -0.09 -0.02 -0.04 1.69 1.57 1okiA1 LYS 159 HD3 0.04 0.08 -0.10 -0.04 1.68 1.66 1okiA1 LYS 159 HE2 0.00 0.16 -0.04 -0.04 2.99 3.07 1okiA1 LYS 159 HE3 0.01 -0.08 -0.03 -0.04 2.99 2.84 1okiA1 GLY 160 H 0.10 0.12 0.13 -0.55 8.43 8.23 1okiA1 GLY 160 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 1okiA1 GLY 160 HA3 0.08 -0.00 0.50 -0.51 4.01 4.08 1okiA1 ASN 161 H 0.02 0.05 0.20 -0.55 8.53 8.25 1okiA1 ASN 161 HA 0.08 0.07 0.48 -0.75 4.76 4.64 1okiA1 ASN 161 HB2 -0.14 -0.06 0.14 -0.04 2.88 2.78 1okiA1 ASN 161 HB3 0.08 0.12 0.05 -0.04 2.79 3.01 1okiA1 ASN 161 HD21 -0.03 -0.00 0.05 -0.04 7.03 7.01 1okiA1 ASN 161 HD22 -0.12 0.02 0.06 -0.04 7.74 7.66 1okiA1 THR 162 H 0.10 0.20 0.25 -0.55 8.28 8.29 1okiA1 THR 162 HA -0.04 0.31 0.92 -0.75 4.39 4.83 1okiA1 THR 162 HB -0.10 0.06 -0.18 -0.04 4.32 4.06 1okiA1 THR 162 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.06 1okiA1 ILE 163 H -0.56 0.45 0.32 -0.55 8.25 7.91 1okiA1 ILE 163 HA -0.18 0.14 0.63 -0.75 4.18 4.02 1okiA1 ILE 163 HB -0.28 0.06 0.04 -0.04 1.89 1.67 1okiA1 ILE 163 HG12 -1.76 -0.02 -0.08 -0.04 1.49 -0.41 1okiA1 ILE 163 HG13 -0.78 -0.09 -0.12 -0.04 1.21 0.19 1okiA1 ILE 163 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.70 1okiA1 ILE 163 HD13 -0.70 0.00 -0.13 -0.04 0.88 0.02 1okiA1 GLU 164 H -0.14 0.23 0.19 -0.55 8.60 8.33 1okiA1 GLU 164 HA -0.26 0.31 1.10 -0.75 4.29 4.69 1okiA1 GLU 164 HB2 -0.12 -0.03 0.01 -0.04 2.09 1.92 1okiA1 GLU 164 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.96 1okiA1 GLU 164 HG2 -0.05 -0.02 -0.29 -0.04 2.34 1.95 1okiA1 GLU 164 HG3 -0.09 0.06 -0.04 -0.04 2.34 2.22 1okiA1 ILE 165 H -0.27 0.62 0.29 -0.55 8.25 8.34 1okiA1 ILE 165 HA -0.03 0.15 0.75 -0.75 4.18 4.30 1okiA1 ILE 165 HB -0.38 -0.03 0.01 -0.04 1.89 1.44 1okiA1 ILE 165 HG12 -1.04 0.02 -0.14 -0.04 1.49 0.29 1okiA1 ILE 165 HG13 -0.58 0.05 -0.59 -0.04 1.21 0.05 1okiA1 ILE 165 HG23 0.13 -0.00 -0.25 -0.04 0.93 0.77 1okiA1 ILE 165 HD13 -0.57 -0.01 -0.21 -0.04 0.88 0.05 1okiA1 GLN 166 H 0.13 0.31 0.11 -0.55 8.47 8.47 1okiA1 GLN 166 HA 0.33 0.22 0.71 -0.75 4.36 4.87 1okiA1 GLN 166 HB2 0.13 0.11 0.21 -0.04 2.15 2.56 1okiA1 GLN 166 HB3 0.10 -0.05 -0.05 -0.04 2.02 1.98 1okiA1 GLN 166 HG2 0.06 -0.03 -0.06 -0.04 2.40 2.33 1okiA1 GLN 166 HG3 0.08 0.02 -0.07 -0.04 2.39 2.38 1okiA1 GLN 166 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 1okiA1 GLN 166 HE22 0.03 -0.02 -0.08 -0.04 7.69 7.58 1okiA1 GLY 167 H 0.17 0.39 0.25 -0.55 8.43 8.69 1okiA1 GLY 167 HA2 0.05 -0.03 0.37 -0.51 4.01 3.89 1okiA1 GLY 167 HA3 0.07 0.06 0.35 -0.51 4.01 3.98 1okiA1 ASP 168 H 0.14 0.19 -0.28 -0.55 8.40 7.91 1okiA1 ASP 168 HA 0.04 0.06 0.50 -0.75 4.63 4.48 1okiA1 ASP 168 HB2 0.13 0.07 -0.34 -0.04 2.71 2.52 1okiA1 ASP 168 HB3 0.19 0.07 -0.10 -0.04 2.70 2.82 1okiA1 ASP 169 H 0.10 0.15 0.17 -0.55 8.40 8.27 1okiA1 ASP 169 HA 0.23 0.15 0.83 -0.75 4.63 5.09 1okiA1 ASP 169 HB2 0.16 0.02 0.07 -0.04 2.71 2.92 1okiA1 ASP 169 HB3 0.19 0.04 0.21 -0.04 2.70 3.10 1okiA1 ALA 170 H 0.28 0.81 0.23 -0.55 8.40 9.17 1okiA1 ALA 170 HA 0.25 0.20 0.85 -0.75 4.34 4.88 1okiA1 ALA 170 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.28 1okiA1 PRO 171 HA -0.53 0.01 0.59 -0.51 4.44 4.00 1okiA1 PRO 171 HB2 -0.17 0.03 0.07 -0.04 2.28 2.17 1okiA1 PRO 171 HB3 -0.34 0.06 0.11 -0.04 2.02 1.81 1okiA1 PRO 171 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1okiA1 PRO 171 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1okiA1 PRO 171 HD2 0.15 0.22 0.12 -0.04 3.68 4.13 1okiA1 PRO 171 HD3 0.19 0.09 -0.14 -0.04 3.65 3.75 1okiA1 SER 172 H 0.12 0.19 -0.29 -0.55 8.46 7.93 1okiA1 SER 172 HA 0.15 0.35 0.72 -0.75 4.49 4.96 1okiA1 SER 172 HB2 0.12 0.10 0.04 -0.04 3.95 4.17 1okiA1 SER 172 HB3 0.14 -0.01 0.10 -0.04 3.93 4.12 1okiA1 LEU 173 H 0.10 0.76 0.10 -0.55 8.37 8.77 1okiA1 LEU 173 HA 0.05 0.06 0.40 -0.75 4.35 4.11 1okiA1 LEU 173 HB2 -0.14 0.10 -0.03 -0.04 1.64 1.53 1okiA1 LEU 173 HB3 -0.08 0.00 -0.07 -0.04 1.64 1.46 1okiA1 LEU 173 HG -0.02 -0.01 -0.50 -0.04 1.64 1.07 1okiA1 LEU 173 HD13 -0.08 0.06 -0.34 -0.04 0.93 0.53 1okiA1 LEU 173 HD23 -0.27 -0.01 -0.18 -0.04 0.89 0.39 1okiA1 TRP 174 H 0.32 0.08 -0.29 -0.55 7.97 7.54 1okiA1 TRP 174 HA 0.13 0.38 0.36 -0.75 4.62 4.74 1okiA1 TRP 174 HB2 0.06 -0.05 -0.00 -0.04 3.23 3.20 1okiA1 TRP 174 HB3 0.05 0.03 0.01 -0.04 3.23 3.28 1okiA1 TRP 174 HD1 0.06 -0.03 0.05 -0.04 7.22 7.26 1okiA1 TRP 174 HE1 0.07 0.02 -0.01 -0.04 10.20 10.24 1okiA1 TRP 174 HE3 0.04 0.04 0.05 -0.04 7.59 7.67 1okiA1 TRP 174 HZ2 0.04 0.00 0.02 -0.04 7.44 7.46 1okiA1 TRP 174 HZ3 0.00 0.00 0.02 -0.04 7.13 7.12 1okiA1 TRP 174 HH2 0.00 -0.02 0.06 -0.04 7.19 7.18 1okiA1 VAL 175 H 0.28 0.24 -0.33 -0.55 8.24 7.88 1okiA1 VAL 175 HA 0.11 0.07 0.46 -0.75 4.13 4.01 1okiA1 VAL 175 HB 0.11 0.13 0.09 -0.04 2.12 2.41 1okiA1 VAL 175 HG13 -0.07 0.00 0.02 -0.04 0.97 0.88 1okiA1 VAL 175 HG23 0.10 -0.03 0.03 -0.04 0.95 1.01 1okiA1 TYR 176 H 0.34 0.27 -0.43 -0.55 8.29 7.92 1okiA1 TYR 176 HA 0.03 0.13 0.70 -0.75 4.56 4.67 1okiA1 TYR 176 HB2 -0.04 0.16 0.09 -0.04 3.06 3.22 1okiA1 TYR 176 HB3 -0.07 -0.03 0.12 -0.04 2.98 2.96 1okiA1 TYR 176 HD2 -0.02 0.03 0.03 -0.04 7.15 7.16 1okiA1 TYR 176 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 1okiA1 GLY 177 H 0.18 0.45 -0.39 -0.55 8.43 8.13 1okiA1 GLY 177 HA2 0.15 0.02 0.29 -0.51 4.01 3.96 1okiA1 GLY 177 HA3 0.13 0.09 0.64 -0.51 4.01 4.35 1okiA1 PHE 178 H 0.20 0.21 -0.12 -0.55 8.34 8.08 1okiA1 PHE 178 HA -0.14 0.08 0.55 -0.75 4.62 4.35 1okiA1 PHE 178 HB2 -0.13 0.03 -0.07 -0.04 3.15 2.94 1okiA1 PHE 178 HB3 -0.34 0.13 -0.17 -0.04 3.06 2.64 1okiA1 PHE 178 HD2 -0.17 0.09 -0.22 -0.04 7.28 6.94 1okiA1 PHE 178 HE2 -0.12 -0.02 -0.41 -0.04 7.38 6.79 1okiA1 PHE 178 HZ -0.11 0.01 -0.36 -0.04 7.32 6.82 1okiA1 SER 179 H -0.82 0.09 0.11 -0.55 8.46 7.30 1okiA1 SER 179 HA -1.82 0.18 0.75 -0.75 4.49 2.84 1okiA1 SER 179 HB2 -0.37 0.05 0.12 -0.04 3.95 3.71 1okiA1 SER 179 HB3 -0.42 -0.10 0.12 -0.04 3.93 3.49 1okiA1 ASP 180 H -0.42 0.11 0.10 -0.55 8.40 7.64 1okiA1 ASP 180 HA -0.26 0.42 0.78 -0.75 4.63 4.82 1okiA1 ASP 180 HB2 0.10 0.04 0.11 -0.04 2.71 2.92 1okiA1 ASP 180 HB3 0.32 -0.02 0.07 -0.04 2.70 3.03 1okiA1 ARG 181 H -0.32 -0.00 -0.42 -0.55 8.46 7.17 1okiA1 ARG 181 HA -0.13 0.29 1.02 -0.75 4.34 4.77 1okiA1 ARG 181 HB2 -0.16 -0.09 -0.03 -0.04 1.90 1.58 1okiA1 ARG 181 HB3 -0.22 -0.07 0.11 -0.04 1.80 1.58 1okiA1 ARG 181 HG2 -0.16 0.20 -0.15 -0.04 1.67 1.52 1okiA1 ARG 181 HG3 -0.24 -0.01 -0.04 -0.04 1.67 1.33 1okiA1 ARG 181 HD2 -0.14 -0.07 -0.02 -0.04 3.22 2.95 1okiA1 ARG 181 HD3 -0.12 0.01 -0.03 -0.04 3.22 3.03 1okiA1 VAL 182 H -0.03 0.83 0.20 -0.55 8.24 8.70 1okiA1 VAL 182 HA 0.20 0.19 0.77 -0.75 4.13 4.54 1okiA1 VAL 182 HB 0.12 0.03 -0.01 -0.04 2.12 2.22 1okiA1 VAL 182 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 1okiA1 VAL 182 HG23 0.10 -0.01 -0.29 -0.04 0.95 0.70 1okiA1 GLY 183 H 0.20 0.58 0.06 -0.55 8.43 8.72 1okiA1 GLY 183 HA2 0.29 -0.01 0.62 -0.51 4.01 4.41 1okiA1 GLY 183 HA3 0.22 -0.07 -0.07 -0.51 4.01 3.58 1okiA1 SER 184 H 0.41 0.45 0.04 -0.55 8.46 8.81 1okiA1 SER 184 HA 0.63 0.10 0.28 -0.75 4.49 4.74 1okiA1 SER 184 HB2 -0.16 0.09 0.12 -0.04 3.95 3.96 1okiA1 SER 184 HB3 -0.12 0.03 -0.04 -0.04 3.93 3.76 1okiA1 VAL 185 H 0.56 0.57 0.28 -0.55 8.24 9.10 1okiA1 VAL 185 HA 0.31 0.26 0.95 -0.75 4.13 4.90 1okiA1 VAL 185 HB 0.13 -0.04 -0.04 -0.04 2.12 2.13 1okiA1 VAL 185 HG13 -0.09 0.01 -0.24 -0.04 0.97 0.61 1okiA1 VAL 185 HG23 -0.46 -0.02 -0.32 -0.04 0.95 0.11 1okiA1 LYS 186 H 0.21 0.61 0.27 -0.55 8.42 8.96 1okiA1 LYS 186 HA -0.01 0.16 0.88 -0.75 4.32 4.59 1okiA1 LYS 186 HB2 0.09 -0.04 0.16 -0.04 1.87 2.04 1okiA1 LYS 186 HB3 -0.08 0.02 -0.04 -0.04 1.79 1.65 1okiA1 LYS 186 HG2 -0.41 -0.01 -0.02 -0.04 1.46 0.99 1okiA1 LYS 186 HG3 -0.13 -0.03 -0.27 -0.04 1.46 0.99 1okiA1 LYS 186 HD2 -0.09 0.00 -0.07 -0.04 1.69 1.49 1okiA1 LYS 186 HD3 -0.29 0.01 -0.07 -0.04 1.68 1.29 1okiA1 LYS 186 HE2 -1.48 -0.03 -0.10 -0.04 2.99 1.34 1okiA1 LYS 186 HE3 -1.40 0.01 -0.13 -0.04 2.99 1.43 1okiA1 VAL 187 H -0.02 0.84 0.18 -0.55 8.24 8.69 1okiA1 VAL 187 HA -0.05 0.08 0.90 -0.75 4.13 4.31 1okiA1 VAL 187 HB 0.17 -0.03 0.14 -0.04 2.12 2.36 1okiA1 VAL 187 HG13 0.25 -0.01 -0.28 -0.04 0.97 0.89 1okiA1 VAL 187 HG23 0.15 -0.02 -0.20 -0.04 0.95 0.84 1okiA1 SER 188 H 0.01 0.33 0.20 -0.55 8.46 8.46 1okiA1 SER 188 HA -0.01 0.03 0.45 -0.75 4.49 4.20 1okiA1 SER 188 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 1okiA1 SER 188 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 1okiA1 SER 189 H 0.15 0.49 0.17 -0.55 8.46 8.73 1okiA1 SER 189 HA -0.00 0.07 0.73 -0.75 4.49 4.53 1okiA1 SER 189 HB2 0.00 -0.00 -0.32 -0.04 3.95 3.59 1okiA1 SER 189 HB3 0.03 -0.13 -0.09 -0.04 3.93 3.70 1okiA1 GLY 190 H -0.12 0.05 0.09 -0.55 8.43 7.90 1okiA1 GLY 190 HA2 -0.46 0.00 0.32 -0.51 4.01 3.37 1okiA1 GLY 190 HA3 -0.87 0.08 0.42 -0.51 4.01 3.13 1okiA1 THR 191 H -0.08 0.21 0.21 -0.55 8.28 8.06 1okiA1 THR 191 HA 0.22 0.35 1.05 -0.75 4.39 5.25 1okiA1 THR 191 HB 0.03 0.02 0.18 -0.04 4.32 4.51 1okiA1 THR 191 HG23 0.08 -0.00 -0.16 -0.04 1.22 1.09 1okiA1 TRP 192 H 0.36 0.70 0.31 -0.55 7.97 8.80 1okiA1 TRP 192 HA -0.01 0.08 1.02 -0.75 4.62 4.96 1okiA1 TRP 192 HB2 -0.02 0.01 -0.03 -0.04 3.23 3.15 1okiA1 TRP 192 HB3 -0.03 0.00 -0.06 -0.04 3.23 3.10 1okiA1 TRP 192 HD1 0.08 0.23 -0.31 -0.04 7.22 7.19 1okiA1 TRP 192 HE1 0.09 0.22 -0.14 -0.04 10.20 10.34 1okiA1 TRP 192 HE3 -0.05 -0.00 -0.48 -0.04 7.59 7.02 1okiA1 TRP 192 HZ2 0.06 -0.07 -0.50 -0.04 7.44 6.89 1okiA1 TRP 192 HZ3 -0.06 0.02 -0.20 -0.04 7.13 6.85 1okiA1 TRP 192 HH2 -0.03 -0.02 -0.32 -0.04 7.19 6.78 1okiA1 VAL 193 H 0.22 0.66 0.29 -0.55 8.24 8.86 1okiA1 VAL 193 HA 0.01 0.32 0.94 -0.75 4.13 4.64 1okiA1 VAL 193 HB 0.09 -0.07 0.07 -0.04 2.12 2.17 1okiA1 VAL 193 HG13 -0.39 0.02 -0.15 -0.04 0.97 0.41 1okiA1 VAL 193 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.71 1okiA1 GLY 194 H -0.04 0.62 0.26 -0.55 8.43 8.73 1okiA1 GLY 194 HA2 0.14 0.17 1.02 -0.51 4.01 4.84 1okiA1 GLY 194 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 1okiA1 TYR 195 H 0.27 0.59 0.36 -0.55 8.29 8.96 1okiA1 TYR 195 HA 0.03 0.42 0.98 -0.75 4.56 5.23 1okiA1 TYR 195 HB2 0.16 -0.12 -0.02 -0.04 3.06 3.04 1okiA1 TYR 195 HB3 0.11 0.22 -0.07 -0.04 2.98 3.20 1okiA1 TYR 195 HD2 0.17 0.05 -0.49 -0.04 7.15 6.84 1okiA1 TYR 195 HE2 0.04 0.01 -0.16 -0.04 6.85 6.70 1okiA1 GLN 196 H 0.08 0.42 0.21 -0.55 8.47 8.63 1okiA1 GLN 196 HA 0.02 0.12 0.29 -0.75 4.36 4.04 1okiA1 GLN 196 HB2 0.00 0.03 0.22 -0.04 2.15 2.37 1okiA1 GLN 196 HB3 -0.50 -0.04 0.26 -0.04 2.02 1.71 1okiA1 GLN 196 HG2 -1.20 0.01 -0.10 -0.04 2.40 1.07 1okiA1 GLN 196 HG3 -0.12 0.05 0.03 -0.04 2.39 2.31 1okiA1 GLN 196 HE21 0.16 -0.01 0.05 -0.04 6.97 7.12 1okiA1 GLN 196 HE22 0.09 0.01 0.03 -0.04 7.69 7.77 1okiA1 TYR 197 H 0.09 0.65 0.05 -0.55 8.29 8.53 1okiA1 TYR 197 HA 0.15 0.16 0.83 -0.75 4.56 4.95 1okiA1 TYR 197 HB2 0.08 -0.02 -0.16 -0.04 3.06 2.91 1okiA1 TYR 197 HB3 0.08 0.05 0.06 -0.04 2.98 3.12 1okiA1 TYR 197 HD2 0.08 0.02 -0.17 -0.04 7.15 7.04 1okiA1 TYR 197 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1okiA1 PRO 198 HA 0.07 0.17 0.44 -0.51 4.44 4.61 1okiA1 PRO 198 HB2 0.05 0.02 -0.00 -0.04 2.28 2.30 1okiA1 PRO 198 HB3 0.11 0.03 0.20 -0.04 2.02 2.33 1okiA1 PRO 198 HG2 0.12 0.03 0.09 -0.04 2.03 2.22 1okiA1 PRO 198 HG3 0.29 0.02 0.12 -0.04 2.03 2.42 1okiA1 PRO 198 HD2 0.20 0.11 0.16 -0.04 3.68 4.11 1okiA1 PRO 198 HD3 0.34 0.13 0.22 -0.04 3.65 4.29 1okiA1 GLY 199 H -0.24 0.66 0.38 -0.55 8.43 8.68 1okiA1 GLY 199 HA2 -0.49 -0.03 0.36 -0.51 4.01 3.34 1okiA1 GLY 199 HA3 -0.15 0.06 0.32 -0.51 4.01 3.73 1okiA1 TYR 200 H -0.34 0.09 -0.19 -0.55 8.29 7.29 1okiA1 TYR 200 HA -1.14 -0.01 0.15 -0.75 4.56 2.82 1okiA1 TYR 200 HB2 -0.32 0.18 0.03 -0.04 3.06 2.91 1okiA1 TYR 200 HB3 -1.13 -0.00 0.02 -0.04 2.98 1.83 1okiA1 TYR 200 HD2 -0.23 0.07 -0.18 -0.04 7.15 6.77 1okiA1 TYR 200 HE2 0.03 0.00 -0.27 -0.04 6.85 6.57 1okiA1 ARG 201 H 0.07 0.26 -0.22 -0.55 8.46 8.02 1okiA1 ARG 201 HA 0.15 0.21 0.84 -0.75 4.34 4.79 1okiA1 ARG 201 HB2 0.18 0.01 -0.13 -0.04 1.90 1.92 1okiA1 ARG 201 HB3 0.17 -0.03 0.05 -0.04 1.80 1.94 1okiA1 ARG 201 HG2 0.09 0.02 -0.04 -0.04 1.67 1.70 1okiA1 ARG 201 HG3 0.04 0.14 -0.57 -0.04 1.67 1.24 1okiA1 ARG 201 HD2 0.06 -0.08 -0.05 -0.04 3.22 3.12 1okiA1 ARG 201 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 1okiA1 GLY 202 H 0.13 0.60 0.19 -0.55 8.43 8.80 1okiA1 GLY 202 HA2 0.14 0.06 0.34 -0.51 4.01 4.04 1okiA1 GLY 202 HA3 0.11 0.01 0.70 -0.51 4.01 4.32 1okiA1 TYR 203 H -0.15 0.09 0.18 -0.55 8.29 7.85 1okiA1 TYR 203 HA -0.10 -0.02 0.55 -0.75 4.56 4.23 1okiA1 TYR 203 HB2 -0.08 -0.01 0.14 -0.04 3.06 3.07 1okiA1 TYR 203 HB3 -0.42 0.15 0.04 -0.04 2.98 2.71 1okiA1 TYR 203 HD2 0.07 0.02 0.11 -0.04 7.15 7.31 1okiA1 TYR 203 HE2 0.11 -0.02 0.05 -0.04 6.85 6.95 1okiA1 GLN 204 H -0.22 0.15 0.31 -0.55 8.47 8.17 1okiA1 GLN 204 HA -0.57 0.35 0.95 -0.75 4.36 4.33 1okiA1 GLN 204 HB2 -0.20 0.15 0.13 -0.04 2.15 2.20 1okiA1 GLN 204 HB3 -0.31 -0.05 -0.13 -0.04 2.02 1.49 1okiA1 GLN 204 HG2 -0.52 0.05 -0.09 -0.04 2.40 1.80 1okiA1 GLN 204 HG3 0.00 0.02 -0.08 -0.04 2.39 2.29 1okiA1 GLN 204 HE21 0.29 0.19 0.11 -0.04 6.97 7.52 1okiA1 GLN 204 HE22 0.24 -0.15 0.09 -0.04 7.69 7.83 1okiA1 TYR 205 H -0.27 0.51 0.25 -0.55 8.29 8.23 1okiA1 TYR 205 HA 0.00 0.16 0.94 -0.75 4.56 4.92 1okiA1 TYR 205 HB2 -0.08 -0.14 -0.00 -0.04 3.06 2.79 1okiA1 TYR 205 HB3 0.20 0.21 -0.05 -0.04 2.98 3.30 1okiA1 TYR 205 HD2 0.10 0.06 -0.23 -0.04 7.15 7.05 1okiA1 TYR 205 HE2 0.08 0.08 -0.17 -0.04 6.85 6.80 1okiA1 LEU 206 H 0.08 0.19 0.13 -0.55 8.37 8.22 1okiA1 LEU 206 HA 0.03 0.15 0.73 -0.75 4.35 4.50 1okiA1 LEU 206 HB2 0.01 -0.05 0.04 -0.04 1.64 1.59 1okiA1 LEU 206 HB3 0.06 0.03 0.11 -0.04 1.64 1.79 1okiA1 LEU 206 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 1okiA1 LEU 206 HD13 0.04 0.04 -0.07 -0.04 0.93 0.90 1okiA1 LEU 206 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.81 1okiA1 LEU 207 H 0.08 0.74 0.26 -0.55 8.37 8.91 1okiA1 LEU 207 HA -0.08 0.17 0.85 -0.75 4.35 4.54 1okiA1 LEU 207 HB2 0.09 -0.10 0.05 -0.04 1.64 1.64 1okiA1 LEU 207 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.54 1okiA1 LEU 207 HG -0.14 0.05 -0.51 -0.04 1.64 1.00 1okiA1 LEU 207 HD13 -0.35 -0.03 -0.19 -0.04 0.93 0.32 1okiA1 LEU 207 HD23 -0.58 0.03 -0.15 -0.04 0.89 0.14 1okiA1 GLU 208 H 0.09 0.17 -0.00 -0.55 8.60 8.32 1okiA1 GLU 208 HA 0.16 0.10 0.75 -0.75 4.29 4.54 1okiA1 GLU 208 HB2 0.15 0.02 0.02 -0.04 2.09 2.24 1okiA1 GLU 208 HB3 0.10 0.04 0.08 -0.04 1.99 2.17 1okiA1 GLU 208 HG2 0.07 -0.00 -0.06 -0.04 2.34 2.31 1okiA1 GLU 208 HG3 0.07 -0.05 -0.13 -0.04 2.34 2.19 1okiA1 PRO 209 HA 0.13 0.10 0.35 -0.51 4.44 4.51 1okiA1 PRO 209 HB2 0.03 -0.04 0.02 -0.04 2.28 2.24 1okiA1 PRO 209 HB3 0.03 0.11 -0.05 -0.04 2.02 2.06 1okiA1 PRO 209 HG2 0.00 -0.06 -0.01 -0.04 2.03 1.93 1okiA1 PRO 209 HG3 0.05 0.10 -0.10 -0.04 2.03 2.04 1okiA1 PRO 209 HD2 0.06 0.05 0.11 -0.04 3.68 3.86 1okiA1 PRO 209 HD3 0.09 0.13 0.03 -0.04 3.65 3.86 1okiA1 GLY 210 H -0.03 0.55 0.33 -0.55 8.43 8.74 1okiA1 GLY 210 HA2 -0.17 -0.04 0.38 -0.51 4.01 3.67 1okiA1 GLY 210 HA3 -0.27 0.19 0.65 -0.51 4.01 4.07 1okiA1 ASP 211 H -0.41 0.19 0.19 -0.55 8.40 7.83 1okiA1 ASP 211 HA -0.27 0.18 1.02 -0.75 4.63 4.81 1okiA1 ASP 211 HB2 -0.13 -0.01 0.13 -0.04 2.71 2.65 1okiA1 ASP 211 HB3 -0.06 0.00 -0.01 -0.04 2.70 2.60 1okiA1 PHE 212 H 0.24 0.75 0.29 -0.55 8.34 9.06 1okiA1 PHE 212 HA 0.17 0.10 0.87 -0.75 4.62 5.01 1okiA1 PHE 212 HB2 0.50 -0.05 0.11 -0.04 3.15 3.67 1okiA1 PHE 212 HB3 0.41 -0.00 -0.03 -0.04 3.06 3.39 1okiA1 PHE 212 HD2 0.14 -0.04 -0.13 -0.04 7.28 7.20 1okiA1 PHE 212 HE2 0.08 0.06 -0.14 -0.04 7.38 7.34 1okiA1 PHE 212 HZ 0.08 0.17 -0.25 -0.04 7.32 7.28 1okiA1 ARG 213 H 0.11 0.23 0.16 -0.55 8.46 8.41 1okiA1 ARG 213 HA -0.69 0.06 0.43 -0.75 4.34 3.39 1okiA1 ARG 213 HB2 -0.35 -0.06 0.19 -0.04 1.90 1.64 1okiA1 ARG 213 HB3 -0.12 0.06 0.08 -0.04 1.80 1.78 1okiA1 ARG 213 HG2 -0.02 0.01 0.10 -0.04 1.67 1.72 1okiA1 ARG 213 HG3 -0.11 -0.00 -0.15 -0.04 1.67 1.37 1okiA1 ARG 213 HD2 -0.06 0.03 0.01 -0.04 3.22 3.15 1okiA1 ARG 213 HD3 -0.09 -0.01 0.00 -0.04 3.22 3.08 1okiA1 HIS 214 H 0.03 0.16 -0.17 -0.55 8.41 7.89 1okiA1 HIS 214 HA -0.26 0.33 0.88 -0.75 4.63 4.83 1okiA1 HIS 214 HB2 -0.37 0.05 -0.17 -0.04 3.26 2.73 1okiA1 HIS 214 HB3 -0.43 -0.06 0.01 -0.04 3.20 2.69 1okiA1 HIS 214 HD2 -0.61 0.02 0.11 -0.04 6.97 6.44 1okiA1 HIS 214 HE1 -1.63 0.12 0.02 -0.04 7.75 6.21 1okiA1 TRP 215 H -0.91 0.25 0.17 -0.55 7.97 6.93 1okiA1 TRP 215 HA -3.33 0.08 0.20 -0.75 4.62 0.81 1okiA1 TRP 215 HB2 -0.92 0.03 -0.12 -0.04 3.23 2.19 1okiA1 TRP 215 HB3 -0.61 0.18 0.05 -0.04 3.23 2.82 1okiA1 TRP 215 HD1 -0.38 0.20 -0.74 -0.04 7.22 6.26 1okiA1 TRP 215 HE1 -0.25 0.28 -0.11 -0.04 10.20 10.07 1okiA1 TRP 215 HE3 -0.50 0.18 0.24 -0.04 7.59 7.48 1okiA1 TRP 215 HZ2 -0.11 0.02 0.05 -0.04 7.44 7.36 1okiA1 TRP 215 HZ3 -0.24 -0.10 0.13 -0.04 7.13 6.88 1okiA1 TRP 215 HH2 -0.08 -0.01 0.06 -0.04 7.19 7.12 1okiA1 ASN 216 H -0.61 0.05 -0.23 -0.55 8.53 7.18 1okiA1 ASN 216 HA -0.31 0.31 0.44 -0.75 4.76 4.45 1okiA1 ASN 216 HB2 -0.30 -0.07 -0.01 -0.04 2.88 2.46 1okiA1 ASN 216 HB3 -0.22 0.02 -0.01 -0.04 2.79 2.54 1okiA1 ASN 216 HD21 -0.29 0.02 0.02 -0.04 7.03 6.74 1okiA1 ASN 216 HD22 -0.42 -0.03 -0.00 -0.04 7.74 7.25 1okiA1 GLU 217 H -0.37 0.41 -0.36 -0.55 8.60 7.74 1okiA1 GLU 217 HA -0.08 0.08 0.39 -0.75 4.29 3.93 1okiA1 GLU 217 HB2 0.11 0.09 0.07 -0.04 2.09 2.32 1okiA1 GLU 217 HB3 0.19 0.04 0.09 -0.04 1.99 2.27 1okiA1 GLU 217 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 1okiA1 GLU 217 HG3 -0.08 -0.05 0.07 -0.04 2.34 2.24 1okiA1 TRP 218 H -0.57 0.27 -0.29 -0.55 7.97 6.83 1okiA1 TRP 218 HA -0.20 0.27 0.90 -0.75 4.62 4.83 1okiA1 TRP 218 HB2 -0.16 0.05 0.07 -0.04 3.23 3.15 1okiA1 TRP 218 HB3 -0.39 -0.02 -0.04 -0.04 3.23 2.75 1okiA1 TRP 218 HD1 -0.76 -0.03 -0.24 -0.04 7.22 6.15 1okiA1 TRP 218 HE1 -0.51 0.04 -0.16 -0.04 10.20 9.53 1okiA1 TRP 218 HE3 -0.05 -0.02 -0.18 -0.04 7.59 7.29 1okiA1 TRP 218 HZ2 -0.01 0.25 -0.17 -0.04 7.44 7.47 1okiA1 TRP 218 HZ3 0.16 -0.03 -0.29 -0.04 7.13 6.94 1okiA1 TRP 218 HH2 0.12 -0.07 -0.85 -0.04 7.19 6.36 1okiA1 GLY 219 H -0.18 0.38 -0.34 -0.55 8.43 7.74 1okiA1 GLY 219 HA2 -0.01 0.04 0.26 -0.51 4.01 3.80 1okiA1 GLY 219 HA3 0.12 0.11 0.42 -0.51 4.01 4.14 1okiA1 ALA 220 H -0.49 0.30 -0.14 -0.55 8.40 7.52 1okiA1 ALA 220 HA 0.03 0.05 0.70 -0.75 4.34 4.36 1okiA1 ALA 220 HB3 -0.52 0.06 -0.08 -0.04 1.41 0.83 1okiA1 PHE 221 H 0.20 0.11 0.16 -0.55 8.34 8.26 1okiA1 PHE 221 HA 0.08 0.10 0.56 -0.75 4.62 4.61 1okiA1 PHE 221 HB2 -0.01 0.02 0.11 -0.04 3.15 3.23 1okiA1 PHE 221 HB3 0.05 -0.05 0.12 -0.04 3.06 3.14 1okiA1 PHE 221 HD2 0.06 0.00 -0.03 -0.04 7.28 7.27 1okiA1 PHE 221 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.38 1okiA1 PHE 221 HZ 0.05 -0.01 0.00 -0.04 7.32 7.33 1okiA1 GLN 222 H 0.16 0.11 0.08 -0.55 8.47 8.27 1okiA1 GLN 222 HA -0.30 0.23 0.76 -0.75 4.36 4.29 1okiA1 GLN 222 HB2 0.08 -0.05 0.07 -0.04 2.15 2.21 1okiA1 GLN 222 HB3 -0.15 0.03 0.07 -0.04 2.02 1.93 1okiA1 GLN 222 HG2 -0.12 0.08 0.02 -0.04 2.40 2.33 1okiA1 GLN 222 HG3 0.08 -0.06 -0.32 -0.04 2.39 2.05 1okiA1 GLN 222 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.02 1okiA1 GLN 222 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 1okiA1 PRO 223 HA -0.43 0.19 0.34 -0.51 4.44 4.03 1okiA1 PRO 223 HB2 -0.51 -0.02 -0.03 -0.04 2.28 1.68 1okiA1 PRO 223 HB3 -1.72 -0.03 0.07 -0.04 2.02 0.29 1okiA1 PRO 223 HG2 -0.57 0.02 -0.03 -0.04 2.03 1.42 1okiA1 PRO 223 HG3 -1.29 0.02 0.05 -0.04 2.03 0.77 1okiA1 PRO 223 HD2 -0.55 0.08 0.14 -0.04 3.68 3.32 1okiA1 PRO 223 HD3 -1.45 0.14 0.17 -0.04 3.65 2.46 1okiA1 GLN 224 H -0.09 0.07 -0.56 -0.55 8.47 7.34 1okiA1 GLN 224 HA -0.05 0.36 0.63 -0.75 4.36 4.55 1okiA1 GLN 224 HB2 -0.00 -0.10 0.04 -0.04 2.15 2.05 1okiA1 GLN 224 HB3 0.04 -0.07 0.09 -0.04 2.02 2.04 1okiA1 GLN 224 HG2 0.01 0.15 -0.08 -0.04 2.40 2.43 1okiA1 GLN 224 HG3 0.04 0.06 0.09 -0.04 2.39 2.54 1okiA1 GLN 224 HE21 0.30 -0.06 -0.01 -0.04 6.97 7.16 1okiA1 GLN 224 HE22 0.20 0.01 0.02 -0.04 7.69 7.88 1okiA1 MET 225 H 0.01 0.57 0.24 -0.55 8.47 8.73 1okiA1 MET 225 HA 0.11 0.14 0.49 -0.75 4.52 4.50 1okiA1 MET 225 HB2 0.09 0.06 -0.32 -0.04 2.15 1.93 1okiA1 MET 225 HB3 0.02 -0.05 -0.10 -0.04 2.03 1.86 1okiA1 MET 225 HG2 0.06 -0.02 -0.04 -0.04 2.63 2.58 1okiA1 MET 225 HG3 0.14 -0.01 -0.04 -0.04 2.56 2.61 1okiA1 MET 225 HE3 -0.35 0.02 -0.18 -0.04 2.10 1.55 1okiA1 GLN 226 H 0.11 0.56 0.16 -0.55 8.47 8.75 1okiA1 GLN 226 HA 0.00 0.16 0.91 -0.75 4.36 4.68 1okiA1 GLN 226 HB2 0.20 0.00 -0.36 -0.04 2.15 1.96 1okiA1 GLN 226 HB3 0.31 -0.15 0.03 -0.04 2.02 2.17 1okiA1 GLN 226 HG2 0.21 -0.04 -0.04 -0.04 2.40 2.49 1okiA1 GLN 226 HG3 0.16 0.16 -0.22 -0.04 2.39 2.45 1okiA1 GLN 226 HE21 0.45 -0.07 0.05 -0.04 6.97 7.36 1okiA1 GLN 226 HE22 0.31 0.29 0.12 -0.04 7.69 8.37 1okiA1 SER 227 H 0.16 0.44 0.21 -0.55 8.46 8.72 1okiA1 SER 227 HA 0.10 0.16 0.43 -0.75 4.49 4.42 1okiA1 SER 227 HB2 -0.06 -0.03 0.22 -0.04 3.95 4.03 1okiA1 SER 227 HB3 -0.01 0.14 0.02 -0.04 3.93 4.03 1okiA1 LEU 228 H 0.34 0.49 0.14 -0.55 8.37 8.78 1okiA1 LEU 228 HA 0.33 0.30 0.96 -0.75 4.35 5.17 1okiA1 LEU 228 HB2 0.01 0.04 -0.44 -0.04 1.64 1.21 1okiA1 LEU 228 HB3 0.05 -0.06 -0.07 -0.04 1.64 1.52 1okiA1 LEU 228 HG 0.32 -0.01 -0.32 -0.04 1.64 1.59 1okiA1 LEU 228 HD13 -0.06 0.04 -0.23 -0.04 0.93 0.64 1okiA1 LEU 228 HD23 -0.53 -0.01 -0.21 -0.04 0.89 0.10 1okiA1 ARG 229 H 0.32 0.70 0.32 -0.55 8.46 9.25 1okiA1 ARG 229 HA 0.18 0.05 0.86 -0.75 4.34 4.67 1okiA1 ARG 229 HB2 -0.18 0.03 0.10 -0.04 1.90 1.80 1okiA1 ARG 229 HB3 -0.40 -0.03 -0.13 -0.04 1.80 1.20 1okiA1 ARG 229 HG2 0.10 0.04 0.02 -0.04 1.67 1.78 1okiA1 ARG 229 HG3 -0.08 0.06 -0.33 -0.04 1.67 1.27 1okiA1 ARG 229 HD2 -0.40 0.02 -0.07 -0.04 3.22 2.73 1okiA1 ARG 229 HD3 -1.10 -0.02 -0.10 -0.04 3.22 1.96 1okiA1 ARG 230 H -0.28 0.10 0.09 -0.55 8.46 7.82 1okiA1 ARG 230 HA -1.07 0.15 0.67 -0.75 4.34 3.34 1okiA1 ARG 230 HB2 -0.63 -0.05 0.01 -0.04 1.90 1.19 1okiA1 ARG 230 HB3 -1.82 0.10 -0.12 -0.04 1.80 -0.07 1okiA1 ARG 230 HG2 -2.22 0.03 -0.11 -0.04 1.67 -0.67 1okiA1 ARG 230 HG3 -0.83 -0.01 -0.12 -0.04 1.67 0.66 1okiA1 ARG 230 HD2 -0.55 0.02 -0.10 -0.04 3.22 2.55 1okiA1 ARG 230 HD3 -0.32 -0.10 -0.11 -0.04 3.22 2.64 1okiA1 LEU 231 H -0.30 0.76 0.39 -0.55 8.37 8.67 1okiA1 LEU 231 HA -0.08 0.04 0.70 -0.75 4.35 4.26 1okiA1 LEU 231 HB2 -0.01 0.07 -0.15 -0.04 1.64 1.51 1okiA1 LEU 231 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1okiA1 LEU 231 HG 0.02 -0.02 -0.22 -0.04 1.64 1.38 1okiA1 LEU 231 HD13 0.05 -0.00 -0.17 -0.04 0.93 0.77 1okiA1 LEU 231 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 1okiA1 ARG 232 H -0.05 0.28 0.12 -0.55 8.46 8.26 1okiA1 ARG 232 HA 0.02 0.16 0.76 -0.75 4.34 4.53 1okiA1 ARG 232 HB2 -0.14 0.05 -0.18 -0.04 1.90 1.58 1okiA1 ARG 232 HB3 -0.02 -0.04 -0.17 -0.04 1.80 1.53 1okiA1 ARG 232 HG2 0.02 0.03 -0.09 -0.04 1.67 1.59 1okiA1 ARG 232 HG3 0.06 0.09 -0.15 -0.04 1.67 1.64 1okiA1 ARG 232 HD2 -0.08 -0.01 -0.11 -0.04 3.22 2.98 1okiA1 ARG 232 HD3 -0.24 -0.04 -0.15 -0.04 3.22 2.76 1okiA1 ASP 233 H 0.16 0.27 0.16 -0.55 8.40 8.44 1okiA1 ASP 233 HA 0.10 0.16 0.93 -0.75 4.63 5.07 1okiA1 ASP 233 HB2 0.21 0.09 0.04 -0.04 2.71 3.02 1okiA1 ASP 233 HB3 0.52 -0.01 0.12 -0.04 2.70 3.29 1okiA1 LYS 234 H 0.06 0.21 0.13 -0.55 8.42 8.27 1okiA1 LYS 234 HA 0.07 0.10 0.20 -0.75 4.32 3.94 1okiA1 LYS 234 HB2 0.03 0.03 0.12 -0.04 1.87 2.00 1okiA1 LYS 234 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1okiA1 LYS 234 HG2 0.03 0.01 0.09 -0.04 1.46 1.56 1okiA1 LYS 234 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1okiA1 LYS 234 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1okiA1 LYS 234 HD3 0.00 0.01 -0.13 -0.04 1.68 1.52 1okiA1 LYS 234 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1okiA1 LYS 234 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1okiA1 GLN 235 H 0.01 0.03 -0.36 -0.55 8.47 7.60 1okiA1 GLN 235 HA -0.08 0.09 0.33 -0.75 4.36 3.95 1okiA1 GLN 235 HB2 -0.26 0.01 -0.03 -0.04 2.15 1.84 1okiA1 GLN 235 HB3 -0.24 0.04 0.06 -0.04 2.02 1.83 1okiA1 GLN 235 HG2 -0.05 -0.10 0.01 -0.04 2.40 2.21 1okiA1 GLN 235 HG3 -0.10 0.04 0.02 -0.04 2.39 2.31 1okiA1 GLN 235 HE21 -0.07 0.01 0.01 -0.04 6.97 6.88 1okiA1 GLN 235 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 1okiA1 TRP 236 H 0.17 0.33 -0.40 -0.55 7.97 7.53 1okiA1 TRP 236 HA -0.02 0.10 0.48 -0.75 4.62 4.43 1okiA1 TRP 236 HB2 -0.01 0.16 0.06 -0.04 3.23 3.40 1okiA1 TRP 236 HB3 -0.01 -0.05 0.02 -0.04 3.23 3.14 1okiA1 TRP 236 HD1 -0.02 -0.00 0.05 -0.04 7.22 7.22 1okiA1 TRP 236 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.05 1okiA1 TRP 236 HE3 -0.02 0.02 -0.01 -0.04 7.59 7.55 1okiA1 TRP 236 HZ2 -0.02 0.13 -0.07 -0.04 7.44 7.45 1okiA1 TRP 236 HZ3 -0.01 -0.00 0.02 -0.04 7.13 7.09 1okiA1 TRP 236 HH2 -0.01 0.04 0.03 -0.04 7.19 7.21