============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 15 0.840 7.866 6.046 82.111 -99.200 -91.000 TRP 26 1.040 19.078 -1.551 84.572 -99.200 -91.000 TRP6 26 1.020 21.100 -1.455 85.786 -99.200 -91.000 PHE 34 1.000 10.044 -1.425 74.305 -99.200 -91.000 HIS 40 0.900 10.101 11.552 74.265 -99.200 -91.000 TYR 41 0.840 13.880 7.054 76.423 -99.200 -91.000 PHE 46 1.000 19.948 8.635 74.699 -99.200 -91.000 PHE 48 1.000 26.479 1.664 69.650 -99.200 -91.000 TYR 57 0.840 15.532 -10.656 86.940 -99.200 -91.000 TYR 60 0.840 17.674 -12.035 91.913 -99.200 -91.000 PHE 68 1.000 10.779 -15.843 80.540 -99.200 -91.000 TYR 72 0.840 15.078 -3.395 74.294 -99.200 -91.000 TRP 80 1.040 27.398 11.251 63.342 -99.200 -91.000 TRP6 80 1.020 29.104 11.081 61.724 -99.200 -91.000 PHE 88 1.000 18.747 5.694 78.852 -99.200 -91.000 PHE 89 1.000 22.894 -1.111 80.904 -99.200 -91.000 TYR 93 0.840 11.069 -6.090 85.788 -99.200 -91.000 TRP 108 1.040 18.484 2.804 67.801 -99.200 -91.000 TRP6 108 1.020 16.614 2.936 69.232 -99.200 -91.000 PHE 113 1.000 22.834 -10.794 62.375 -99.200 -91.000 TYR 119 0.840 12.061 -16.589 68.427 -99.200 -91.000 PHE 122 1.000 17.266 -15.469 77.956 -99.200 -91.000 PHE 126 1.000 12.507 -9.240 70.691 -99.200 -91.000 HIS 129 0.900 14.037 -9.575 63.925 -99.200 -91.000 HIS 144 0.900 12.246 -20.940 73.216 -99.200 -91.000 TYR 150 0.840 17.251 -26.383 77.020 -99.200 -91.000 PHE 159 1.000 37.903 -38.675 86.628 -99.200 -91.000 TYR 164 0.840 29.366 -42.373 88.317 -99.200 -91.000 PHE 170 1.000 33.722 -32.842 92.353 -99.200 -91.000 PHE 183 1.000 22.528 -26.946 111.790 -99.200 -91.000 TYR 184 0.840 23.007 -19.837 110.056 -99.200 -91.000 TYR 192 0.840 33.408 -8.018 101.512 -99.200 -91.000 TRP 196 1.040 34.036 3.313 97.715 -99.200 -91.000 TRP6 196 1.020 34.254 5.263 99.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iamE1 MET 1 HA -0.01 0.07 0.21 -0.75 4.52 4.04 3iamE1 MET 1 HB2 -0.02 -0.38 0.20 -0.04 2.15 1.91 3iamE1 MET 1 HB3 -0.02 0.10 0.06 -0.04 2.03 2.12 3iamE1 MET 1 HG2 -0.01 0.10 0.05 -0.04 2.63 2.73 3iamE1 MET 1 HG3 -0.00 0.04 0.05 -0.04 2.56 2.61 3iamE1 MET 1 HE3 0.01 0.07 -0.03 -0.04 2.10 2.12 3iamE1 ARG 2 H -0.05 0.12 0.12 -0.55 8.46 8.09 3iamE1 ARG 2 HA -0.07 0.15 0.52 -0.75 4.34 4.19 3iamE1 ARG 2 HB2 -0.18 -0.14 0.13 -0.04 1.90 1.67 3iamE1 ARG 2 HB3 -0.34 0.07 -0.01 -0.04 1.80 1.48 3iamE1 ARG 2 HG2 -0.14 0.12 0.09 -0.04 1.67 1.70 3iamE1 ARG 2 HG3 -0.10 -0.05 0.03 -0.04 1.67 1.51 3iamE1 ARG 2 HD2 -0.15 -0.21 0.08 -0.04 3.22 2.90 3iamE1 ARG 2 HD3 -0.30 0.05 0.02 -0.04 3.22 2.95 3iamE1 LEU 3 H -0.00 0.16 -0.35 -0.55 8.37 7.63 3iamE1 LEU 3 HA 0.00 0.18 0.59 -0.75 4.35 4.37 3iamE1 LEU 3 HB2 0.05 -0.07 0.01 -0.04 1.64 1.59 3iamE1 LEU 3 HB3 -0.01 0.08 0.01 -0.04 1.64 1.68 3iamE1 LEU 3 HG -0.11 -0.05 -0.09 -0.04 1.64 1.35 3iamE1 LEU 3 HD13 -0.61 0.00 -0.08 -0.04 0.93 0.20 3iamE1 LEU 3 HD23 -0.02 0.03 0.04 -0.04 0.89 0.91 3iamE1 GLU 4 H -0.01 0.27 -0.19 -0.55 8.60 8.12 3iamE1 GLU 4 HA -0.00 0.06 0.50 -0.75 4.29 4.09 3iamE1 GLU 4 HB2 -0.01 0.20 0.15 -0.04 2.09 2.39 3iamE1 GLU 4 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.95 3iamE1 GLU 4 HG2 -0.00 0.09 0.07 -0.04 2.34 2.45 3iamE1 GLU 4 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3iamE1 ARG 5 H -0.02 0.31 -0.22 -0.55 8.46 7.98 3iamE1 ARG 5 HA -0.00 0.03 0.30 -0.75 4.34 3.91 3iamE1 ARG 5 HB2 -0.04 0.10 0.01 -0.04 1.90 1.94 3iamE1 ARG 5 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 3iamE1 ARG 5 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 3iamE1 ARG 5 HG3 -0.02 0.02 0.03 -0.04 1.67 1.65 3iamE1 ARG 5 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 3iamE1 ARG 5 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 3iamE1 VAL 6 H -0.02 0.13 -0.93 -0.55 8.24 6.87 3iamE1 VAL 6 HA -0.01 0.12 0.61 -0.75 4.13 4.08 3iamE1 VAL 6 HB -0.11 0.20 0.15 -0.04 2.12 2.32 3iamE1 VAL 6 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 3iamE1 VAL 6 HG23 0.11 0.07 0.01 -0.04 0.95 1.09 3iamE1 LEU 7 H -0.01 0.53 0.09 -0.55 8.37 8.43 3iamE1 LEU 7 HA 0.08 0.04 0.46 -0.75 4.35 4.18 3iamE1 LEU 7 HB2 0.02 0.05 0.18 -0.04 1.64 1.85 3iamE1 LEU 7 HB3 0.05 -0.02 0.01 -0.04 1.64 1.63 3iamE1 LEU 7 HG -0.04 0.11 0.04 -0.04 1.64 1.71 3iamE1 LEU 7 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3iamE1 LEU 7 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.86 3iamE1 GLU 8 H 0.02 0.76 0.03 -0.55 8.60 8.87 3iamE1 GLU 8 HA 0.03 0.02 0.38 -0.75 4.29 3.97 3iamE1 GLU 8 HB2 0.01 0.05 -0.02 -0.04 2.09 2.09 3iamE1 GLU 8 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 3iamE1 GLU 8 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3iamE1 GLU 8 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 3iamE1 GLU 9 H 0.05 0.16 -0.93 -0.55 8.60 7.33 3iamE1 GLU 9 HA 0.04 0.09 0.64 -0.75 4.29 4.31 3iamE1 GLU 9 HB2 0.05 0.07 0.05 -0.04 2.09 2.22 3iamE1 GLU 9 HB3 0.08 0.17 0.13 -0.04 1.99 2.33 3iamE1 GLU 9 HG2 0.12 -0.01 -0.27 -0.04 2.34 2.15 3iamE1 GLU 9 HG3 0.07 -0.06 0.00 -0.04 2.34 2.32 3iamE1 ALA 10 H 0.14 0.55 0.11 -0.55 8.40 8.65 3iamE1 ALA 10 HA 0.26 0.04 0.39 -0.75 4.34 4.27 3iamE1 ALA 10 HB3 0.32 0.00 0.04 -0.04 1.41 1.73 3iamE1 ARG 11 H 0.08 0.57 -0.11 -0.55 8.46 8.46 3iamE1 ARG 11 HA 0.06 0.05 0.38 -0.75 4.34 4.07 3iamE1 ARG 11 HB2 0.04 0.04 0.02 -0.04 1.90 1.96 3iamE1 ARG 11 HB3 0.03 -0.04 -0.08 -0.04 1.80 1.67 3iamE1 ARG 11 HG2 0.06 -0.04 0.03 -0.04 1.67 1.67 3iamE1 ARG 11 HG3 0.07 0.11 0.06 -0.04 1.67 1.86 3iamE1 ARG 11 HD2 0.04 0.00 -0.07 -0.04 3.22 3.14 3iamE1 ARG 11 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 3iamE1 ALA 12 H 0.02 0.23 -0.42 -0.55 8.40 7.68 3iamE1 ALA 12 HA -0.01 -0.04 0.35 -0.75 4.34 3.89 3iamE1 ALA 12 HB3 -0.00 0.06 0.13 -0.04 1.41 1.55 3iamE1 LYS 13 H -0.09 0.36 -0.38 -0.55 8.42 7.76 3iamE1 LYS 13 HA -0.12 0.19 1.05 -0.75 4.32 4.68 3iamE1 LYS 13 HB2 -0.25 -0.06 0.11 -0.04 1.87 1.63 3iamE1 LYS 13 HB3 -0.11 -0.04 -0.06 -0.04 1.79 1.54 3iamE1 LYS 13 HG2 -0.09 0.20 0.03 -0.04 1.46 1.56 3iamE1 LYS 13 HG3 -0.52 0.00 0.11 -0.04 1.46 1.01 3iamE1 LYS 13 HD2 -0.18 -0.05 0.03 -0.04 1.69 1.45 3iamE1 LYS 13 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.54 3iamE1 LYS 13 HE2 0.07 0.03 -0.07 -0.04 2.99 2.97 3iamE1 LYS 13 HE3 0.31 -0.01 -0.07 -0.04 2.99 3.18 3iamE1 GLY 14 H -0.08 0.30 -0.12 -0.55 8.43 7.99 3iamE1 GLY 14 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 3iamE1 GLY 14 HA3 -0.08 -0.06 0.21 -0.51 4.01 3.57 3iamE1 TYR 15 H -0.05 0.49 -0.33 -0.55 8.29 7.85 3iamE1 TYR 15 HA 0.09 0.26 1.02 -0.75 4.56 5.17 3iamE1 TYR 15 HB2 0.12 -0.13 0.01 -0.04 3.06 3.02 3iamE1 TYR 15 HB3 0.14 -0.03 -0.12 -0.04 2.98 2.92 3iamE1 TYR 15 HD2 0.13 0.02 -0.01 -0.04 7.15 7.25 3iamE1 TYR 15 HE2 0.12 -0.09 -0.00 -0.04 6.85 6.84 3iamE1 PRO 16 HA 0.12 0.05 0.46 -0.51 4.44 4.56 3iamE1 PRO 16 HB2 0.12 -0.09 0.06 -0.04 2.28 2.32 3iamE1 PRO 16 HB3 0.08 0.03 0.02 -0.04 2.02 2.11 3iamE1 PRO 16 HG2 0.12 -0.00 0.11 -0.04 2.03 2.21 3iamE1 PRO 16 HG3 0.11 0.06 0.03 -0.04 2.03 2.19 3iamE1 PRO 16 HD2 0.20 0.30 0.35 -0.04 3.68 4.49 3iamE1 PRO 16 HD3 0.26 0.38 0.42 -0.04 3.65 4.67 3iamE1 ILE 17 H 0.12 0.18 0.15 -0.55 8.25 8.15 3iamE1 ILE 17 HA 0.19 0.23 0.83 -0.75 4.18 4.68 3iamE1 ILE 17 HB 0.11 -0.05 0.15 -0.04 1.89 2.06 3iamE1 ILE 17 HG12 0.13 0.09 0.02 -0.04 1.49 1.68 3iamE1 ILE 17 HG13 0.11 -0.04 0.01 -0.04 1.21 1.25 3iamE1 ILE 17 HG23 0.14 0.03 -0.10 -0.04 0.93 0.96 3iamE1 ILE 17 HD13 0.16 -0.00 -0.11 -0.04 0.88 0.89 3iamE1 GLU 18 H 0.25 0.25 0.01 -0.55 8.60 8.57 3iamE1 GLU 18 HA 0.08 0.16 0.71 -0.75 4.29 4.49 3iamE1 GLU 18 HB2 0.16 -0.13 0.05 -0.04 2.09 2.13 3iamE1 GLU 18 HB3 -0.12 0.02 -0.04 -0.04 1.99 1.81 3iamE1 GLU 18 HG2 0.03 0.06 -0.22 -0.04 2.34 2.17 3iamE1 GLU 18 HG3 0.12 0.06 -0.20 -0.04 2.34 2.28 3iamE1 ASP 19 H 0.08 0.22 0.08 -0.55 8.40 8.24 3iamE1 ASP 19 HA 0.29 0.18 1.08 -0.75 4.63 5.43 3iamE1 ASP 19 HB2 0.15 0.03 -0.33 -0.04 2.71 2.52 3iamE1 ASP 19 HB3 0.11 -0.01 0.04 -0.04 2.70 2.79 3iamE1 ASN 20 H 0.30 0.21 0.17 -0.55 8.53 8.67 3iamE1 ASN 20 HA 0.09 0.19 0.85 -0.75 4.76 5.13 3iamE1 ASN 20 HB2 0.11 0.01 0.12 -0.04 2.88 3.07 3iamE1 ASN 20 HB3 0.10 0.06 0.07 -0.04 2.79 2.98 3iamE1 ASN 20 HD21 0.49 -0.03 -0.03 -0.04 7.03 7.42 3iamE1 ASN 20 HD22 0.43 0.06 -0.04 -0.04 7.74 8.14 3iamE1 GLY 21 H 0.09 0.18 0.13 -0.55 8.43 8.29 3iamE1 GLY 21 HA2 0.10 0.12 0.25 -0.51 4.01 3.97 3iamE1 GLY 21 HA3 0.11 0.04 0.33 -0.51 4.01 3.98 3iamE1 LEU 22 H 0.12 -0.04 -0.72 -0.55 8.37 7.18 3iamE1 LEU 22 HA 0.08 0.16 0.19 -0.75 4.35 4.03 3iamE1 LEU 22 HB2 0.11 -0.04 -0.04 -0.04 1.64 1.64 3iamE1 LEU 22 HB3 0.08 0.05 0.03 -0.04 1.64 1.76 3iamE1 LEU 22 HG 0.10 -0.12 -0.02 -0.04 1.64 1.55 3iamE1 LEU 22 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 3iamE1 LEU 22 HD23 0.10 0.02 -0.11 -0.04 0.89 0.85 3iamE1 GLY 23 H 0.12 0.15 -0.03 -0.55 8.43 8.12 3iamE1 GLY 23 HA2 0.06 0.05 0.19 -0.51 4.01 3.80 3iamE1 GLY 23 HA3 0.06 0.21 0.94 -0.51 4.01 4.71 3iamE1 ASN 24 H 0.15 -0.04 0.13 -0.55 8.53 8.23 3iamE1 ASN 24 HA 0.04 0.24 0.92 -0.75 4.76 5.21 3iamE1 ASN 24 HB2 0.15 -0.07 -0.02 -0.04 2.88 2.90 3iamE1 ASN 24 HB3 -0.25 0.01 0.01 -0.04 2.79 2.53 3iamE1 ASN 24 HD21 0.11 0.02 -0.17 -0.04 7.03 6.95 3iamE1 ASN 24 HD22 0.11 0.08 -0.08 -0.04 7.74 7.80 3iamE1 LEU 25 H -0.04 0.23 0.20 -0.55 8.37 8.22 3iamE1 LEU 25 HA 0.48 0.15 0.70 -0.75 4.35 4.93 3iamE1 LEU 25 HB2 0.22 0.13 0.12 -0.04 1.64 2.06 3iamE1 LEU 25 HB3 0.18 0.05 0.03 -0.04 1.64 1.86 3iamE1 LEU 25 HG 0.11 0.03 -0.02 -0.04 1.64 1.73 3iamE1 LEU 25 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.88 3iamE1 LEU 25 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 3iamE1 TRP 26 H 0.80 0.57 0.31 -0.55 7.97 9.10 3iamE1 TRP 26 HA 0.18 0.26 0.90 -0.75 4.62 5.21 3iamE1 TRP 26 HB2 0.06 -0.06 0.08 -0.04 3.23 3.27 3iamE1 TRP 26 HB3 0.04 -0.03 0.02 -0.04 3.23 3.23 3iamE1 TRP 26 HD1 -0.06 -0.01 -0.19 -0.04 7.22 6.92 3iamE1 TRP 26 HE1 -0.31 0.02 -0.15 -0.04 10.20 9.72 3iamE1 TRP 26 HE3 0.06 0.16 -0.11 -0.04 7.59 7.66 3iamE1 TRP 26 HZ2 -0.44 0.03 -0.13 -0.04 7.44 6.86 3iamE1 TRP 26 HZ3 0.02 -0.04 -0.22 -0.04 7.13 6.85 3iamE1 TRP 26 HH2 -0.13 -0.00 -0.12 -0.04 7.19 6.91 3iamE1 VAL 27 H 0.29 0.24 0.20 -0.55 8.24 8.42 3iamE1 VAL 27 HA 0.22 0.30 0.45 -0.75 4.13 4.35 3iamE1 VAL 27 HB 0.23 0.07 0.10 -0.04 2.12 2.48 3iamE1 VAL 27 HG13 0.33 -0.02 -0.02 -0.04 0.97 1.23 3iamE1 VAL 27 HG23 0.16 -0.01 -0.24 -0.04 0.95 0.82 3iamE1 VAL 28 H 0.16 0.47 0.17 -0.55 8.24 8.48 3iamE1 VAL 28 HA 0.06 0.31 1.05 -0.75 4.13 4.79 3iamE1 VAL 28 HB 0.12 -0.11 0.02 -0.04 2.12 2.11 3iamE1 VAL 28 HG13 0.16 0.03 0.15 -0.04 0.97 1.26 3iamE1 VAL 28 HG23 0.21 0.02 -0.12 -0.04 0.95 1.01 3iamE1 LEU 29 H -0.02 0.26 0.27 -0.55 8.37 8.33 3iamE1 LEU 29 HA -0.24 0.15 0.77 -0.75 4.35 4.27 3iamE1 LEU 29 HB2 0.03 0.00 0.02 -0.04 1.64 1.66 3iamE1 LEU 29 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.41 3iamE1 LEU 29 HG -0.11 0.02 -0.04 -0.04 1.64 1.47 3iamE1 LEU 29 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.86 3iamE1 LEU 29 HD23 -0.77 0.00 -0.13 -0.04 0.89 -0.05 3iamE1 PRO 30 HA 0.10 0.13 0.53 -0.51 4.44 4.68 3iamE1 PRO 30 HB2 0.11 -0.14 0.07 -0.04 2.28 2.28 3iamE1 PRO 30 HB3 0.13 0.12 0.14 -0.04 2.02 2.36 3iamE1 PRO 30 HG2 0.18 -0.22 -0.02 -0.04 2.03 1.93 3iamE1 PRO 30 HG3 0.24 0.12 0.07 -0.04 2.03 2.41 3iamE1 PRO 30 HD2 0.09 0.09 0.19 -0.04 3.68 4.01 3iamE1 PRO 30 HD3 0.28 0.28 0.18 -0.04 3.65 4.36 3iamE1 ARG 31 H 0.08 0.12 0.16 -0.55 8.46 8.27 3iamE1 ARG 31 HA 0.05 0.18 0.39 -0.75 4.34 4.21 3iamE1 ARG 31 HB2 0.05 0.06 0.21 -0.04 1.90 2.18 3iamE1 ARG 31 HB3 0.06 -0.17 0.22 -0.04 1.80 1.88 3iamE1 ARG 31 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 3iamE1 ARG 31 HG3 0.06 -0.02 -0.06 -0.04 1.67 1.61 3iamE1 ARG 31 HD2 -0.01 0.03 0.10 -0.04 3.22 3.29 3iamE1 ARG 31 HD3 0.02 0.01 0.13 -0.04 3.22 3.34 3iamE1 GLU 32 H 0.09 0.10 0.04 -0.55 8.60 8.28 3iamE1 GLU 32 HA 0.10 0.10 0.36 -0.75 4.29 4.10 3iamE1 GLU 32 HB2 0.07 0.04 -0.03 -0.04 2.09 2.13 3iamE1 GLU 32 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 3iamE1 GLU 32 HG2 0.09 -0.16 0.08 -0.04 2.34 2.31 3iamE1 GLU 32 HG3 0.07 0.07 0.03 -0.04 2.34 2.47 3iamE1 ARG 33 H 0.13 0.11 -0.18 -0.55 8.46 7.97 3iamE1 ARG 33 HA 0.10 0.02 0.35 -0.75 4.34 4.06 3iamE1 ARG 33 HB2 0.20 0.05 0.02 -0.04 1.90 2.13 3iamE1 ARG 33 HB3 0.22 0.03 0.08 -0.04 1.80 2.09 3iamE1 ARG 33 HG2 0.12 -0.01 0.03 -0.04 1.67 1.78 3iamE1 ARG 33 HG3 0.12 -0.07 0.01 -0.04 1.67 1.69 3iamE1 ARG 33 HD2 0.20 0.01 0.02 -0.04 3.22 3.41 3iamE1 ARG 33 HD3 0.34 0.07 0.02 -0.04 3.22 3.61 3iamE1 PHE 34 H 0.23 0.30 -0.86 -0.55 8.34 7.45 3iamE1 PHE 34 HA -0.01 0.01 0.33 -0.75 4.62 4.20 3iamE1 PHE 34 HB2 -0.01 0.12 0.02 -0.04 3.15 3.24 3iamE1 PHE 34 HB3 0.01 0.37 0.20 -0.04 3.06 3.60 3iamE1 PHE 34 HD2 -0.05 -0.02 -0.05 -0.04 7.28 7.11 3iamE1 PHE 34 HE2 -0.27 0.10 -0.12 -0.04 7.38 7.05 3iamE1 PHE 34 HZ -0.39 -0.05 -0.14 -0.04 7.32 6.70 3iamE1 LYS 35 H 0.04 0.29 0.00 -0.55 8.42 8.20 3iamE1 LYS 35 HA -0.59 0.08 0.32 -0.75 4.32 3.37 3iamE1 LYS 35 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 3iamE1 LYS 35 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.90 3iamE1 LYS 35 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 3iamE1 LYS 35 HG3 -0.06 -0.02 -0.23 -0.04 1.46 1.11 3iamE1 LYS 35 HD2 -0.15 0.01 0.02 -0.04 1.69 1.52 3iamE1 LYS 35 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 3iamE1 LYS 35 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3iamE1 LYS 35 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.80 3iamE1 GLU 36 H -0.03 0.18 -0.15 -0.55 8.60 8.05 3iamE1 GLU 36 HA -0.03 0.05 0.34 -0.75 4.29 3.90 3iamE1 GLU 36 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 3iamE1 GLU 36 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 3iamE1 GLU 36 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 3iamE1 GLU 36 HG3 0.04 0.04 0.06 -0.04 2.34 2.44 3iamE1 GLU 37 H 0.06 0.46 -0.01 -0.55 8.60 8.56 3iamE1 GLU 37 HA 0.16 -0.03 0.37 -0.75 4.29 4.04 3iamE1 GLU 37 HB2 0.16 0.37 0.18 -0.04 2.09 2.76 3iamE1 GLU 37 HB3 0.33 -0.02 -0.01 -0.04 1.99 2.26 3iamE1 GLU 37 HG2 0.11 -0.07 0.05 -0.04 2.34 2.38 3iamE1 GLU 37 HG3 0.30 0.03 0.03 -0.04 2.34 2.66 3iamE1 MET 38 H -0.04 0.60 -0.41 -0.55 8.47 8.08 3iamE1 MET 38 HA 0.25 -0.01 0.48 -0.75 4.52 4.49 3iamE1 MET 38 HB2 -0.41 0.05 0.07 -0.04 2.15 1.83 3iamE1 MET 38 HB3 -0.41 0.18 0.11 -0.04 2.03 1.86 3iamE1 MET 38 HG2 -0.23 -0.03 -0.07 -0.04 2.63 2.26 3iamE1 MET 38 HG3 0.25 -0.06 -0.13 -0.04 2.56 2.57 3iamE1 MET 38 HE3 -0.37 -0.01 -0.07 -0.04 2.10 1.61 3iamE1 ALA 39 H 0.02 0.48 -0.09 -0.55 8.40 8.27 3iamE1 ALA 39 HA -0.04 0.00 0.58 -0.75 4.34 4.13 3iamE1 ALA 39 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 3iamE1 HIS 40 H 0.19 0.49 -0.06 -0.55 8.41 8.49 3iamE1 HIS 40 HA 0.01 -0.03 0.37 -0.75 4.63 4.23 3iamE1 HIS 40 HB2 0.02 -0.04 0.10 -0.04 3.26 3.30 3iamE1 HIS 40 HB3 -0.02 0.42 0.18 -0.04 3.20 3.74 3iamE1 HIS 40 HD2 -0.02 -0.04 0.05 -0.04 6.97 6.92 3iamE1 HIS 40 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.64 3iamE1 TYR 41 H 0.41 0.31 -0.67 -0.55 8.29 7.78 3iamE1 TYR 41 HA 0.18 0.02 0.37 -0.75 4.56 4.38 3iamE1 TYR 41 HB2 0.27 0.30 0.14 -0.04 3.06 3.72 3iamE1 TYR 41 HB3 0.32 -0.09 -0.04 -0.04 2.98 3.13 3iamE1 TYR 41 HD2 0.23 0.12 0.08 -0.04 7.15 7.55 3iamE1 TYR 41 HE2 0.13 -0.05 -0.14 -0.04 6.85 6.74 3iamE1 LYS 42 H 0.30 0.37 -0.04 -0.55 8.42 8.50 3iamE1 LYS 42 HA 0.47 0.17 0.48 -0.75 4.32 4.69 3iamE1 LYS 42 HB2 -0.40 -0.00 0.14 -0.04 1.87 1.57 3iamE1 LYS 42 HB3 -0.13 0.10 0.22 -0.04 1.79 1.94 3iamE1 LYS 42 HG2 -0.11 -0.03 -0.26 -0.04 1.46 1.02 3iamE1 LYS 42 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.28 3iamE1 LYS 42 HD2 -1.00 0.03 0.02 -0.04 1.69 0.70 3iamE1 LYS 42 HD3 -0.49 -0.05 0.03 -0.04 1.68 1.13 3iamE1 LYS 42 HE2 -0.14 -0.06 -0.02 -0.04 2.99 2.72 3iamE1 LYS 42 HE3 -0.13 -0.05 0.02 -0.04 2.99 2.78 3iamE1 ALA 43 H 0.05 0.45 -0.12 -0.55 8.40 8.23 3iamE1 ALA 43 HA 0.01 0.02 0.37 -0.75 4.34 3.98 3iamE1 ALA 43 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3iamE1 MET 44 H 0.00 0.35 -0.42 -0.55 8.47 7.86 3iamE1 MET 44 HA -0.09 -0.01 0.31 -0.75 4.52 3.97 3iamE1 MET 44 HB2 -0.20 0.21 0.17 -0.04 2.15 2.30 3iamE1 MET 44 HB3 0.01 0.03 0.02 -0.04 2.03 2.05 3iamE1 MET 44 HG2 -0.12 -0.04 -0.00 -0.04 2.63 2.43 3iamE1 MET 44 HG3 -0.14 -0.04 0.08 -0.04 2.56 2.42 3iamE1 MET 44 HE3 -0.47 0.00 -0.03 -0.04 2.10 1.56 3iamE1 GLY 45 H 0.04 0.33 -0.59 -0.55 8.43 7.67 3iamE1 GLY 45 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 3iamE1 GLY 45 HA3 -0.14 0.06 0.89 -0.51 4.01 4.31 3iamE1 PHE 46 H 0.22 0.37 0.16 -0.55 8.34 8.54 3iamE1 PHE 46 HA 0.19 0.11 0.84 -0.75 4.62 5.01 3iamE1 PHE 46 HB2 0.35 0.13 -0.10 -0.04 3.15 3.49 3iamE1 PHE 46 HB3 0.24 -0.06 -0.02 -0.04 3.06 3.18 3iamE1 PHE 46 HD2 0.24 0.14 -0.23 -0.04 7.28 7.39 3iamE1 PHE 46 HE2 0.15 0.10 -0.32 -0.04 7.38 7.26 3iamE1 PHE 46 HZ -0.02 -0.08 -0.35 -0.04 7.32 6.84 3iamE1 ASN 47 H 0.28 0.17 0.37 -0.55 8.53 8.81 3iamE1 ASN 47 HA 0.39 0.17 0.52 -0.75 4.76 5.09 3iamE1 ASN 47 HB2 0.18 -0.03 0.06 -0.04 2.88 3.05 3iamE1 ASN 47 HB3 0.20 0.04 0.09 -0.04 2.79 3.08 3iamE1 ASN 47 HD21 0.17 -0.07 0.14 -0.04 7.03 7.23 3iamE1 ASN 47 HD22 0.19 0.02 0.09 -0.04 7.74 8.01 3iamE1 PHE 48 H 0.35 0.26 0.13 -0.55 8.34 8.52 3iamE1 PHE 48 HA 0.07 0.12 0.68 -0.75 4.62 4.74 3iamE1 PHE 48 HB2 0.01 -0.02 0.01 -0.04 3.15 3.10 3iamE1 PHE 48 HB3 0.01 -0.07 0.03 -0.04 3.06 3.00 3iamE1 PHE 48 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.14 3iamE1 PHE 48 HE2 -0.06 0.03 -0.07 -0.04 7.38 7.24 3iamE1 PHE 48 HZ -0.06 0.07 -0.04 -0.04 7.32 7.25 3iamE1 LEU 49 H -0.35 0.14 0.11 -0.55 8.37 7.73 3iamE1 LEU 49 HA -0.80 0.34 1.03 -0.75 4.35 4.17 3iamE1 LEU 49 HB2 -1.42 0.07 -0.03 -0.04 1.64 0.21 3iamE1 LEU 49 HB3 -0.37 -0.15 0.18 -0.04 1.64 1.25 3iamE1 LEU 49 HG -0.34 0.00 -0.13 -0.04 1.64 1.14 3iamE1 LEU 49 HD13 -0.65 0.08 0.01 -0.04 0.93 0.34 3iamE1 LEU 49 HD23 -0.18 -0.04 -0.05 -0.04 0.89 0.58 3iamE1 ALA 50 H -0.92 0.29 -0.01 -0.55 8.40 7.21 3iamE1 ALA 50 HA -0.93 0.00 0.23 -0.75 4.34 2.89 3iamE1 ALA 50 HB3 -0.32 -0.01 -0.01 -0.04 1.41 1.03 3iamE1 ASP 51 H -0.33 0.16 0.08 -0.55 8.40 7.76 3iamE1 ASP 51 HA -0.14 0.21 0.54 -0.75 4.63 4.48 3iamE1 ASP 51 HB2 -0.08 0.01 -0.26 -0.04 2.71 2.34 3iamE1 ASP 51 HB3 -0.06 -0.01 -0.11 -0.04 2.70 2.48 3iamE1 ILE 52 H -0.11 0.24 0.01 -0.55 8.25 7.84 3iamE1 ILE 52 HA -0.30 0.35 0.78 -0.75 4.18 4.25 3iamE1 ILE 52 HB -0.20 0.05 -0.11 -0.04 1.89 1.59 3iamE1 ILE 52 HG12 -0.34 0.01 -0.29 -0.04 1.49 0.84 3iamE1 ILE 52 HG13 -1.05 0.05 -0.09 -0.04 1.21 0.08 3iamE1 ILE 52 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 3iamE1 ILE 52 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.56 3iamE1 VAL 53 H -0.21 0.67 0.30 -0.55 8.24 8.44 3iamE1 VAL 53 HA -0.09 0.16 0.93 -0.75 4.13 4.38 3iamE1 VAL 53 HB -0.06 -0.02 -0.07 -0.04 2.12 1.93 3iamE1 VAL 53 HG13 -0.08 -0.01 0.01 -0.04 0.97 0.84 3iamE1 VAL 53 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.64 3iamE1 GLY 54 H -0.14 0.16 0.20 -0.55 8.43 8.11 3iamE1 GLY 54 HA2 -0.41 0.17 0.95 -0.51 4.01 4.21 3iamE1 GLY 54 HA3 -0.77 0.03 0.37 -0.51 4.01 3.13 3iamE1 LEU 55 H -0.39 0.73 0.38 -0.55 8.37 8.55 3iamE1 LEU 55 HA -0.28 0.16 0.98 -0.75 4.35 4.46 3iamE1 LEU 55 HB2 -0.21 0.03 0.05 -0.04 1.64 1.46 3iamE1 LEU 55 HB3 -0.62 0.01 -0.14 -0.04 1.64 0.84 3iamE1 LEU 55 HG -0.21 0.06 -0.19 -0.04 1.64 1.26 3iamE1 LEU 55 HD13 -0.15 -0.06 -0.39 -0.04 0.93 0.28 3iamE1 LEU 55 HD23 -0.19 -0.01 -0.15 -0.04 0.89 0.51 3iamE1 ASP 56 H -0.01 0.25 0.15 -0.55 8.40 8.24 3iamE1 ASP 56 HA -0.04 0.23 1.12 -0.75 4.63 5.18 3iamE1 ASP 56 HB2 0.50 0.05 0.09 -0.04 2.71 3.31 3iamE1 ASP 56 HB3 0.19 0.06 0.29 -0.04 2.70 3.20 3iamE1 TYR 57 H 0.02 0.68 0.27 -0.55 8.29 8.71 3iamE1 TYR 57 HA -0.01 0.14 0.51 -0.75 4.56 4.45 3iamE1 TYR 57 HB2 -0.08 0.20 0.08 -0.04 3.06 3.22 3iamE1 TYR 57 HB3 -0.06 0.03 0.12 -0.04 2.98 3.02 3iamE1 TYR 57 HD2 -0.32 0.07 -0.12 -0.04 7.15 6.74 3iamE1 TYR 57 HE2 -0.39 -0.02 -0.14 -0.04 6.85 6.26 3iamE1 LEU 58 H -0.05 0.04 -0.33 -0.55 8.37 7.49 3iamE1 LEU 58 HA -0.02 0.06 0.30 -0.75 4.35 3.93 3iamE1 LEU 58 HB2 -0.10 -0.05 0.12 -0.04 1.64 1.57 3iamE1 LEU 58 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 3iamE1 LEU 58 HG 0.00 0.08 -0.23 -0.04 1.64 1.45 3iamE1 LEU 58 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 3iamE1 LEU 58 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3iamE1 THR 59 H 0.06 0.07 -0.25 -0.55 8.28 7.62 3iamE1 THR 59 HA 0.04 0.18 0.53 -0.75 4.39 4.38 3iamE1 THR 59 HB 0.04 0.00 0.07 -0.04 4.32 4.40 3iamE1 THR 59 HG23 0.02 0.01 0.11 -0.04 1.22 1.31 3iamE1 TYR 60 H 0.20 0.54 -0.49 -0.55 8.29 7.99 3iamE1 TYR 60 HA 0.04 0.09 0.77 -0.75 4.56 4.71 3iamE1 TYR 60 HB2 0.19 -0.12 0.06 -0.04 3.06 3.15 3iamE1 TYR 60 HB3 0.11 0.17 0.07 -0.04 2.98 3.29 3iamE1 TYR 60 HD2 0.05 0.18 -0.05 -0.04 7.15 7.28 3iamE1 TYR 60 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.77 3iamE1 PRO 61 HA -0.07 0.05 0.32 -0.51 4.44 4.23 3iamE1 PRO 61 HB2 -0.16 0.00 -0.04 -0.04 2.28 2.04 3iamE1 PRO 61 HB3 -0.15 0.09 0.03 -0.04 2.02 1.95 3iamE1 PRO 61 HG2 -0.83 -0.06 0.08 -0.04 2.03 1.18 3iamE1 PRO 61 HG3 -0.41 0.03 0.00 -0.04 2.03 1.62 3iamE1 PRO 61 HD2 -1.01 0.04 0.27 -0.04 3.68 2.94 3iamE1 PRO 61 HD3 -0.27 0.17 0.17 -0.04 3.65 3.68 3iamE1 ASP 62 H -0.01 0.03 -0.12 -0.55 8.40 7.75 3iamE1 ASP 62 HA 0.03 0.16 0.83 -0.75 4.63 4.90 3iamE1 ASP 62 HB2 0.20 -0.03 -0.01 -0.04 2.71 2.83 3iamE1 ASP 62 HB3 0.05 0.03 0.07 -0.04 2.70 2.81 3iamE1 PRO 63 HA -0.01 0.12 0.47 -0.51 4.44 4.50 3iamE1 PRO 63 HB2 -0.06 0.01 -0.09 -0.04 2.28 2.10 3iamE1 PRO 63 HB3 -0.02 0.03 0.08 -0.04 2.02 2.06 3iamE1 PRO 63 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 3iamE1 PRO 63 HG3 -0.02 0.01 0.06 -0.04 2.03 2.03 3iamE1 PRO 63 HD2 0.01 0.03 0.26 -0.04 3.68 3.94 3iamE1 PRO 63 HD3 0.00 0.20 0.16 -0.04 3.65 3.98 3iamE1 ARG 64 H -0.11 0.24 0.11 -0.55 8.46 8.14 3iamE1 ARG 64 HA -0.27 0.15 0.65 -0.75 4.34 4.11 3iamE1 ARG 64 HB2 -0.33 0.03 -0.06 -0.04 1.90 1.49 3iamE1 ARG 64 HB3 -0.51 -0.04 -0.00 -0.04 1.80 1.20 3iamE1 ARG 64 HG2 -0.28 0.14 -0.53 -0.04 1.67 0.96 3iamE1 ARG 64 HG3 -0.93 -0.07 -0.13 -0.04 1.67 0.50 3iamE1 ARG 64 HD2 -0.37 -0.11 -0.02 -0.04 3.22 2.69 3iamE1 ARG 64 HD3 -0.25 0.19 0.21 -0.04 3.22 3.33 3iamE1 PRO 65 HA -0.25 0.02 0.34 -0.51 4.44 4.05 3iamE1 PRO 65 HB2 -1.06 -0.06 0.11 -0.04 2.28 1.23 3iamE1 PRO 65 HB3 -0.39 0.01 0.05 -0.04 2.02 1.64 3iamE1 PRO 65 HG2 -1.44 0.02 0.06 -0.04 2.03 0.63 3iamE1 PRO 65 HG3 -0.45 0.05 0.08 -0.04 2.03 1.66 3iamE1 PRO 65 HD2 -0.79 0.12 0.16 -0.04 3.68 3.13 3iamE1 PRO 65 HD3 -0.40 0.16 0.14 -0.04 3.65 3.51 3iamE1 GLU 66 H -0.21 0.21 -0.05 -0.55 8.60 8.00 3iamE1 GLU 66 HA -0.04 0.16 0.63 -0.75 4.29 4.28 3iamE1 GLU 66 HB2 0.02 0.00 -0.26 -0.04 2.09 1.81 3iamE1 GLU 66 HB3 0.10 0.03 -0.29 -0.04 1.99 1.79 3iamE1 GLU 66 HG2 0.07 -0.10 -0.24 -0.04 2.34 2.02 3iamE1 GLU 66 HG3 0.03 -0.20 0.17 -0.04 2.34 2.30 3iamE1 ARG 67 H -0.01 0.00 0.13 -0.55 8.46 8.03 3iamE1 ARG 67 HA -0.08 0.11 0.23 -0.75 4.34 3.85 3iamE1 ARG 67 HB2 -0.15 0.04 0.13 -0.04 1.90 1.88 3iamE1 ARG 67 HB3 -0.13 -0.08 0.17 -0.04 1.80 1.72 3iamE1 ARG 67 HG2 -1.70 0.06 -0.32 -0.04 1.67 -0.33 3iamE1 ARG 67 HG3 -0.54 -0.12 -0.00 -0.04 1.67 0.97 3iamE1 ARG 67 HD2 -0.23 0.04 0.04 -0.04 3.22 3.03 3iamE1 ARG 67 HD3 -0.28 0.01 0.04 -0.04 3.22 2.94 3iamE1 PHE 68 H 0.16 0.29 -0.05 -0.55 8.34 8.19 3iamE1 PHE 68 HA 0.05 0.22 1.13 -0.75 4.62 5.26 3iamE1 PHE 68 HB2 -0.02 0.18 0.05 -0.04 3.15 3.32 3iamE1 PHE 68 HB3 -0.08 -0.03 0.12 -0.04 3.06 3.03 3iamE1 PHE 68 HD2 -0.01 0.11 -0.04 -0.04 7.28 7.30 3iamE1 PHE 68 HE2 0.09 -0.00 0.06 -0.04 7.38 7.49 3iamE1 PHE 68 HZ 0.04 0.01 0.04 -0.04 7.32 7.36 3iamE1 ALA 69 H 0.08 0.37 0.31 -0.55 8.40 8.61 3iamE1 ALA 69 HA -0.09 0.23 0.64 -0.75 4.34 4.38 3iamE1 ALA 69 HB3 -0.11 0.01 -0.11 -0.04 1.41 1.17 3iamE1 VAL 70 H -0.17 0.54 0.31 -0.55 8.24 8.37 3iamE1 VAL 70 HA -0.23 0.27 1.10 -0.75 4.13 4.51 3iamE1 VAL 70 HB -0.16 -0.00 0.03 -0.04 2.12 1.95 3iamE1 VAL 70 HG13 -0.39 0.00 -0.20 -0.04 0.97 0.35 3iamE1 VAL 70 HG23 -0.17 0.00 -0.17 -0.04 0.95 0.57 3iamE1 VAL 71 H -0.23 0.68 0.33 -0.55 8.24 8.46 3iamE1 VAL 71 HA -0.02 0.34 1.12 -0.75 4.13 4.82 3iamE1 VAL 71 HB -0.05 -0.07 0.06 -0.04 2.12 2.02 3iamE1 VAL 71 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.85 3iamE1 VAL 71 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 3iamE1 TYR 72 H 0.10 0.73 0.42 -0.55 8.29 8.98 3iamE1 TYR 72 HA -0.17 0.20 1.02 -0.75 4.56 4.85 3iamE1 TYR 72 HB2 -0.26 -0.01 0.10 -0.04 3.06 2.85 3iamE1 TYR 72 HB3 -0.33 0.01 0.06 -0.04 2.98 2.68 3iamE1 TYR 72 HD2 -0.12 0.09 -0.04 -0.04 7.15 7.04 3iamE1 TYR 72 HE2 -0.09 -0.01 -0.12 -0.04 6.85 6.59 3iamE1 GLU 73 H -0.29 0.47 0.23 -0.55 8.60 8.47 3iamE1 GLU 73 HA -0.70 0.35 1.20 -0.75 4.29 4.39 3iamE1 GLU 73 HB2 -0.29 -0.01 -0.15 -0.04 2.09 1.60 3iamE1 GLU 73 HB3 -0.40 -0.34 0.17 -0.04 1.99 1.39 3iamE1 GLU 73 HG2 -0.64 0.09 -0.12 -0.04 2.34 1.62 3iamE1 GLU 73 HG3 -1.40 0.04 -0.08 -0.04 2.34 0.86 3iamE1 LEU 74 H -0.87 0.57 0.30 -0.55 8.37 7.83 3iamE1 LEU 74 HA -0.55 0.27 1.06 -0.75 4.35 4.37 3iamE1 LEU 74 HB2 -1.10 -0.01 -0.02 -0.04 1.64 0.46 3iamE1 LEU 74 HB3 -0.70 0.03 -0.04 -0.04 1.64 0.90 3iamE1 LEU 74 HG -0.76 -0.12 -0.33 -0.04 1.64 0.39 3iamE1 LEU 74 HD13 -0.53 0.01 -0.10 -0.04 0.93 0.27 3iamE1 LEU 74 HD23 -0.96 0.05 -0.07 -0.04 0.89 -0.13 3iamE1 VAL 75 H 0.01 0.43 0.30 -0.55 8.24 8.43 3iamE1 VAL 75 HA 0.24 0.44 1.02 -0.75 4.13 5.07 3iamE1 VAL 75 HB 0.33 -0.13 -0.04 -0.04 2.12 2.25 3iamE1 VAL 75 HG13 0.18 -0.00 -0.10 -0.04 0.97 1.00 3iamE1 VAL 75 HG23 -0.10 0.03 -0.32 -0.04 0.95 0.52 3iamE1 SER 76 H 0.22 0.37 0.09 -0.55 8.46 8.59 3iamE1 SER 76 HA 0.17 0.09 0.93 -0.75 4.49 4.92 3iamE1 SER 76 HB2 0.05 -0.21 0.30 -0.04 3.95 4.04 3iamE1 SER 76 HB3 0.02 -0.12 0.19 -0.04 3.93 3.97 3iamE1 LEU 77 H 0.13 0.09 0.05 -0.55 8.37 8.09 3iamE1 LEU 77 HA 0.04 0.13 0.23 -0.75 4.35 4.00 3iamE1 LEU 77 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 3iamE1 LEU 77 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 3iamE1 LEU 77 HG -0.07 -0.08 0.03 -0.04 1.64 1.48 3iamE1 LEU 77 HD13 -0.40 0.02 -0.03 -0.04 0.93 0.49 3iamE1 LEU 77 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.64 3iamE1 PRO 78 HA 0.06 0.33 0.34 -0.51 4.44 4.66 3iamE1 PRO 78 HB2 0.03 -0.01 0.10 -0.04 2.28 2.35 3iamE1 PRO 78 HB3 0.03 0.15 0.08 -0.04 2.02 2.23 3iamE1 PRO 78 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 3iamE1 PRO 78 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 3iamE1 PRO 78 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 3iamE1 PRO 78 HD3 0.04 0.02 0.10 -0.04 3.65 3.77 3iamE1 GLY 79 H 0.11 0.03 -0.74 -0.55 8.43 7.28 3iamE1 GLY 79 HA2 0.09 0.24 0.62 -0.51 4.01 4.45 3iamE1 GLY 79 HA3 0.09 -0.03 0.30 -0.51 4.01 3.87 3iamE1 TRP 80 H 0.23 0.19 -0.19 -0.55 7.97 7.66 3iamE1 TRP 80 HA -0.01 0.26 0.94 -0.75 4.62 5.05 3iamE1 TRP 80 HB2 -0.01 -0.04 -0.10 -0.04 3.23 3.04 3iamE1 TRP 80 HB3 -0.00 -0.12 0.20 -0.04 3.23 3.27 3iamE1 TRP 80 HD1 0.01 -0.03 0.11 -0.04 7.22 7.26 3iamE1 TRP 80 HE1 0.00 0.02 0.04 -0.04 10.20 10.22 3iamE1 TRP 80 HE3 -0.02 0.33 0.26 -0.04 7.59 8.12 3iamE1 TRP 80 HZ2 -0.00 -0.01 0.01 -0.04 7.44 7.40 3iamE1 TRP 80 HZ3 -0.01 0.01 0.04 -0.04 7.13 7.12 3iamE1 TRP 80 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 3iamE1 LYS 81 H 0.00 0.06 0.13 -0.55 8.42 8.05 3iamE1 LYS 81 HA -0.39 0.12 0.42 -0.75 4.32 3.71 3iamE1 LYS 81 HB2 0.00 -0.26 0.30 -0.04 1.87 1.87 3iamE1 LYS 81 HB3 -0.11 0.09 0.13 -0.04 1.79 1.85 3iamE1 LYS 81 HG2 -0.05 -0.05 0.16 -0.04 1.46 1.48 3iamE1 LYS 81 HG3 0.00 0.05 0.10 -0.04 1.46 1.57 3iamE1 LYS 81 HD2 -0.28 0.04 0.05 -0.04 1.69 1.45 3iamE1 LYS 81 HD3 -0.88 0.00 0.01 -0.04 1.68 0.77 3iamE1 LYS 81 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 3iamE1 LYS 81 HE3 -0.02 0.02 0.04 -0.04 2.99 2.98 3iamE1 ASP 82 H -0.01 -0.15 0.19 -0.55 8.40 7.88 3iamE1 ASP 82 HA -0.03 0.29 0.84 -0.75 4.63 4.97 3iamE1 ASP 82 HB2 -0.03 0.02 0.03 -0.04 2.71 2.70 3iamE1 ASP 82 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.61 3iamE1 GLY 83 H 0.04 -0.24 0.13 -0.55 8.43 7.81 3iamE1 GLY 83 HA2 0.01 -0.07 0.40 -0.51 4.01 3.84 3iamE1 GLY 83 HA3 0.07 0.13 0.18 -0.51 4.01 3.88 3iamE1 ASP 84 H -0.02 -0.03 0.20 -0.55 8.40 8.00 3iamE1 ASP 84 HA 0.00 0.28 0.59 -0.75 4.63 4.75 3iamE1 ASP 84 HB2 -0.00 0.04 0.01 -0.04 2.71 2.72 3iamE1 ASP 84 HB3 -0.02 0.09 0.11 -0.04 2.70 2.84 3iamE1 GLY 85 H 0.03 -0.08 0.16 -0.55 8.43 8.00 3iamE1 GLY 85 HA2 0.07 0.11 0.31 -0.51 4.01 3.99 3iamE1 GLY 85 HA3 0.04 0.22 0.88 -0.51 4.01 4.64 3iamE1 SER 86 H 0.06 -0.14 0.14 -0.55 8.46 7.98 3iamE1 SER 86 HA 0.10 0.16 0.64 -0.75 4.49 4.63 3iamE1 SER 86 HB2 0.15 -0.01 -0.02 -0.04 3.95 4.03 3iamE1 SER 86 HB3 0.23 0.11 -0.07 -0.04 3.93 4.16 3iamE1 ARG 87 H 0.11 0.29 0.26 -0.55 8.46 8.57 3iamE1 ARG 87 HA 0.13 0.44 0.88 -0.75 4.34 5.03 3iamE1 ARG 87 HB2 0.03 -0.03 -0.17 -0.04 1.90 1.69 3iamE1 ARG 87 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 3iamE1 ARG 87 HG2 -0.33 -0.01 0.03 -0.04 1.67 1.32 3iamE1 ARG 87 HG3 -0.19 0.05 0.02 -0.04 1.67 1.50 3iamE1 ARG 87 HD2 -0.10 0.03 -0.06 -0.04 3.22 3.05 3iamE1 ARG 87 HD3 -0.24 -0.04 -0.08 -0.04 3.22 2.82 3iamE1 PHE 88 H -0.30 0.45 0.36 -0.55 8.34 8.30 3iamE1 PHE 88 HA -0.39 0.00 0.36 -0.75 4.62 3.83 3iamE1 PHE 88 HB2 -0.16 0.18 0.30 -0.04 3.15 3.43 3iamE1 PHE 88 HB3 -0.12 0.27 0.32 -0.04 3.06 3.49 3iamE1 PHE 88 HD2 -0.23 0.01 -0.32 -0.04 7.28 6.70 3iamE1 PHE 88 HE2 -0.87 -0.00 -0.19 -0.04 7.38 6.27 3iamE1 PHE 88 HZ -0.51 0.01 -0.14 -0.04 7.32 6.64 3iamE1 PHE 89 H -0.23 0.52 0.36 -0.55 8.34 8.44 3iamE1 PHE 89 HA -0.59 0.35 1.17 -0.75 4.62 4.80 3iamE1 PHE 89 HB2 -1.42 -0.05 0.03 -0.04 3.15 1.67 3iamE1 PHE 89 HB3 -0.63 0.01 -0.02 -0.04 3.06 2.37 3iamE1 PHE 89 HD2 -0.73 0.02 -0.16 -0.04 7.28 6.37 3iamE1 PHE 89 HE2 -0.30 -0.02 -0.13 -0.04 7.38 6.88 3iamE1 PHE 89 HZ -0.18 0.01 -0.12 -0.04 7.32 6.99 3iamE1 VAL 90 H -0.24 0.59 0.37 -0.55 8.24 8.41 3iamE1 VAL 90 HA -0.01 0.19 0.96 -0.75 4.13 4.52 3iamE1 VAL 90 HB -0.25 0.06 0.11 -0.04 2.12 2.00 3iamE1 VAL 90 HG13 -0.50 -0.04 -0.04 -0.04 0.97 0.36 3iamE1 VAL 90 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 3iamE1 ARG 91 H 0.09 0.41 0.26 -0.55 8.46 8.66 3iamE1 ARG 91 HA 0.01 0.41 1.25 -0.75 4.34 5.26 3iamE1 ARG 91 HB2 -0.02 0.03 -0.08 -0.04 1.90 1.80 3iamE1 ARG 91 HB3 0.30 -0.12 -0.11 -0.04 1.80 1.84 3iamE1 ARG 91 HG2 -0.09 -0.05 -0.23 -0.04 1.67 1.26 3iamE1 ARG 91 HG3 -0.54 0.01 -0.35 -0.04 1.67 0.76 3iamE1 ARG 91 HD2 -0.06 -0.05 -0.12 -0.04 3.22 2.95 3iamE1 ARG 91 HD3 -0.41 0.02 -0.14 -0.04 3.22 2.65 3iamE1 VAL 92 H -0.18 0.50 0.32 -0.55 8.24 8.34 3iamE1 VAL 92 HA -0.10 0.15 0.74 -0.75 4.13 4.17 3iamE1 VAL 92 HB -0.13 0.09 -0.03 -0.04 2.12 2.01 3iamE1 VAL 92 HG13 -0.15 0.15 -0.12 -0.04 0.97 0.81 3iamE1 VAL 92 HG23 -0.30 -0.03 0.01 -0.04 0.95 0.60 3iamE1 TYR 93 H 0.15 0.11 0.12 -0.55 8.29 8.12 3iamE1 TYR 93 HA -0.01 0.24 0.88 -0.75 4.56 4.92 3iamE1 TYR 93 HB2 -0.03 -0.05 0.04 -0.04 3.06 2.97 3iamE1 TYR 93 HB3 -0.03 0.05 0.10 -0.04 2.98 3.06 3iamE1 TYR 93 HD2 -0.08 0.13 -0.01 -0.04 7.15 7.15 3iamE1 TYR 93 HE2 -0.28 0.03 -0.07 -0.04 6.85 6.49 3iamE1 VAL 94 H 0.16 0.54 0.01 -0.55 8.24 8.40 3iamE1 VAL 94 HA 0.04 0.19 0.86 -0.75 4.13 4.46 3iamE1 VAL 94 HB 0.04 -0.13 -0.13 -0.04 2.12 1.86 3iamE1 VAL 94 HG13 -0.05 0.08 -0.20 -0.04 0.97 0.76 3iamE1 VAL 94 HG23 -0.09 0.02 -0.38 -0.04 0.95 0.47 3iamE1 PRO 95 HA 0.07 -0.06 0.41 -0.51 4.44 4.35 3iamE1 PRO 95 HB2 0.04 0.09 -0.09 -0.04 2.28 2.28 3iamE1 PRO 95 HB3 0.04 -0.02 0.05 -0.04 2.02 2.04 3iamE1 PRO 95 HG2 0.03 0.09 0.10 -0.04 2.03 2.20 3iamE1 PRO 95 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 3iamE1 PRO 95 HD2 0.02 0.25 0.23 -0.04 3.68 4.14 3iamE1 PRO 95 HD3 0.05 0.15 0.12 -0.04 3.65 3.93 3iamE1 GLU 96 H 0.09 0.09 0.23 -0.55 8.60 8.45 3iamE1 GLU 96 HA 0.43 0.19 0.68 -0.75 4.29 4.84 3iamE1 GLU 96 HB2 0.04 -0.05 0.19 -0.04 2.09 2.23 3iamE1 GLU 96 HB3 0.07 -0.02 0.19 -0.04 1.99 2.19 3iamE1 GLU 96 HG2 0.16 0.04 -0.14 -0.04 2.34 2.36 3iamE1 GLU 96 HG3 0.27 0.01 0.07 -0.04 2.34 2.65 3iamE1 GLU 97 H 0.07 0.03 0.01 -0.55 8.60 8.17 3iamE1 GLU 97 HA 0.05 0.16 0.39 -0.75 4.29 4.14 3iamE1 GLU 97 HB2 0.03 0.05 0.19 -0.04 2.09 2.32 3iamE1 GLU 97 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 3iamE1 GLU 97 HG2 0.03 0.06 -0.20 -0.04 2.34 2.19 3iamE1 GLU 97 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 3iamE1 ASP 98 H 0.04 0.25 -1.17 -0.55 8.40 6.98 3iamE1 ASP 98 HA 0.01 0.10 0.45 -0.75 4.63 4.43 3iamE1 ASP 98 HB2 0.02 0.18 -0.17 -0.04 2.71 2.69 3iamE1 ASP 98 HB3 0.02 -0.09 -0.06 -0.04 2.70 2.53 3iamE1 PRO 99 HA -0.12 0.17 0.24 -0.51 4.44 4.22 3iamE1 PRO 99 HB2 -0.19 0.04 0.14 -0.04 2.28 2.23 3iamE1 PRO 99 HB3 -0.24 0.02 0.04 -0.04 2.02 1.80 3iamE1 PRO 99 HG2 -0.06 -0.02 -0.01 -0.04 2.03 1.90 3iamE1 PRO 99 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 3iamE1 PRO 99 HD2 -0.01 0.09 0.03 -0.04 3.68 3.75 3iamE1 PRO 99 HD3 -0.02 0.28 0.05 -0.04 3.65 3.93 3iamE1 ARG 100 H -0.05 0.29 -0.48 -0.55 8.46 7.66 3iamE1 ARG 100 HA -0.12 0.14 0.73 -0.75 4.34 4.33 3iamE1 ARG 100 HB2 -0.03 -0.04 -0.05 -0.04 1.90 1.74 3iamE1 ARG 100 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.68 3iamE1 ARG 100 HG2 -0.01 0.05 -0.29 -0.04 1.67 1.37 3iamE1 ARG 100 HG3 -0.00 -0.09 -0.17 -0.04 1.67 1.37 3iamE1 ARG 100 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 3iamE1 ARG 100 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 3iamE1 LEU 101 H -0.16 0.22 0.03 -0.55 8.37 7.91 3iamE1 LEU 101 HA -0.03 0.09 0.61 -0.75 4.35 4.27 3iamE1 LEU 101 HB2 -0.23 0.05 -0.37 -0.04 1.64 1.04 3iamE1 LEU 101 HB3 -0.48 0.05 0.02 -0.04 1.64 1.19 3iamE1 LEU 101 HG -0.04 0.08 -0.14 -0.04 1.64 1.50 3iamE1 LEU 101 HD13 -0.17 -0.00 0.03 -0.04 0.93 0.75 3iamE1 LEU 101 HD23 -0.17 -0.02 -0.12 -0.04 0.89 0.54 3iamE1 PRO 102 HA 0.16 -0.05 0.45 -0.51 4.44 4.48 3iamE1 PRO 102 HB2 0.16 0.11 -0.01 -0.04 2.28 2.50 3iamE1 PRO 102 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 3iamE1 PRO 102 HG2 0.45 0.05 0.07 -0.04 2.03 2.56 3iamE1 PRO 102 HG3 0.19 0.02 0.09 -0.04 2.03 2.28 3iamE1 PRO 102 HD2 0.11 0.18 0.20 -0.04 3.68 4.13 3iamE1 PRO 102 HD3 0.09 0.08 0.10 -0.04 3.65 3.89 3iamE1 THR 103 H 0.21 0.32 0.06 -0.55 8.28 8.32 3iamE1 THR 103 HA 0.42 0.20 0.55 -0.75 4.39 4.80 3iamE1 THR 103 HB 0.25 0.06 -0.08 -0.04 4.32 4.51 3iamE1 THR 103 HG23 0.17 0.01 -0.57 -0.04 1.22 0.79 3iamE1 VAL 104 H 0.22 0.19 0.10 -0.55 8.24 8.20 3iamE1 VAL 104 HA 0.08 0.26 0.89 -0.75 4.13 4.61 3iamE1 VAL 104 HB 0.42 -0.03 0.18 -0.04 2.12 2.64 3iamE1 VAL 104 HG13 0.08 0.05 -0.14 -0.04 0.97 0.93 3iamE1 VAL 104 HG23 0.32 0.01 -0.08 -0.04 0.95 1.16 3iamE1 THR 105 H 0.14 0.11 -0.14 -0.55 8.28 7.84 3iamE1 THR 105 HA 0.12 0.25 0.38 -0.75 4.39 4.39 3iamE1 THR 105 HB 0.05 0.08 -0.05 -0.04 4.32 4.36 3iamE1 THR 105 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 3iamE1 ASP 106 H 0.02 0.04 -0.51 -0.55 8.40 7.40 3iamE1 ASP 106 HA -0.04 0.07 0.41 -0.75 4.63 4.31 3iamE1 ASP 106 HB2 -0.08 -0.00 -0.04 -0.04 2.71 2.55 3iamE1 ASP 106 HB3 -0.07 0.02 -0.01 -0.04 2.70 2.59 3iamE1 LEU 107 H -0.11 0.30 -0.24 -0.55 8.37 7.77 3iamE1 LEU 107 HA -0.43 0.12 0.46 -0.75 4.35 3.75 3iamE1 LEU 107 HB2 -1.06 0.01 0.11 -0.04 1.64 0.66 3iamE1 LEU 107 HB3 -1.27 0.00 0.05 -0.04 1.64 0.38 3iamE1 LEU 107 HG -0.19 -0.10 0.04 -0.04 1.64 1.35 3iamE1 LEU 107 HD13 -0.19 0.01 -0.01 -0.04 0.93 0.70 3iamE1 LEU 107 HD23 -0.23 0.01 -0.16 -0.04 0.89 0.47 3iamE1 TRP 108 H 0.15 0.46 0.16 -0.55 7.97 8.20 3iamE1 TRP 108 HA 0.01 0.26 1.07 -0.75 4.62 5.21 3iamE1 TRP 108 HB2 -0.01 -0.04 0.06 -0.04 3.23 3.20 3iamE1 TRP 108 HB3 -0.01 -0.17 0.11 -0.04 3.23 3.12 3iamE1 TRP 108 HD1 0.04 0.07 0.12 -0.04 7.22 7.40 3iamE1 TRP 108 HE1 0.08 0.23 -0.12 -0.04 10.20 10.36 3iamE1 TRP 108 HE3 -0.03 -0.03 0.03 -0.04 7.59 7.51 3iamE1 TRP 108 HZ2 0.10 0.11 -0.02 -0.04 7.44 7.59 3iamE1 TRP 108 HZ3 -0.11 -0.01 -0.05 -0.04 7.13 6.92 3iamE1 TRP 108 HH2 -0.01 0.18 0.02 -0.04 7.19 7.33 3iamE1 GLY 109 H 0.17 0.19 0.20 -0.55 8.43 8.44 3iamE1 GLY 109 HA2 0.06 0.21 0.52 -0.51 4.01 4.29 3iamE1 GLY 109 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 3iamE1 SER 110 H 0.14 0.10 0.06 -0.55 8.46 8.20 3iamE1 SER 110 HA -0.00 0.09 0.51 -0.75 4.49 4.33 3iamE1 SER 110 HB2 0.00 0.09 0.09 -0.04 3.95 4.09 3iamE1 SER 110 HB3 0.07 -0.01 0.15 -0.04 3.93 4.10 3iamE1 ALA 111 H 0.14 0.11 -0.53 -0.55 8.40 7.57 3iamE1 ALA 111 HA 0.03 0.05 0.20 -0.75 4.34 3.86 3iamE1 ALA 111 HB3 0.17 0.06 -0.07 -0.04 1.41 1.53 3iamE1 ASN 112 H 0.09 0.35 -0.85 -0.55 8.53 7.57 3iamE1 ASN 112 HA 0.38 0.03 0.42 -0.75 4.76 4.83 3iamE1 ASN 112 HB2 0.09 0.06 0.14 -0.04 2.88 3.13 3iamE1 ASN 112 HB3 0.08 0.04 0.22 -0.04 2.79 3.09 3iamE1 ASN 112 HD21 0.22 0.03 -0.08 -0.04 7.03 7.16 3iamE1 ASN 112 HD22 0.51 -0.06 -0.03 -0.04 7.74 8.12 3iamE1 PHE 113 H 0.28 0.21 0.11 -0.55 8.34 8.39 3iamE1 PHE 113 HA 0.03 0.08 0.41 -0.75 4.62 4.39 3iamE1 PHE 113 HB2 0.01 0.03 0.18 -0.04 3.15 3.33 3iamE1 PHE 113 HB3 0.00 0.02 -0.03 -0.04 3.06 3.02 3iamE1 PHE 113 HD2 0.03 -0.05 0.02 -0.04 7.28 7.24 3iamE1 PHE 113 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 3iamE1 PHE 113 HZ 0.01 0.01 0.02 -0.04 7.32 7.33 3iamE1 LEU 114 H 0.11 0.27 -0.27 -0.55 8.37 7.94 3iamE1 LEU 114 HA 0.01 0.03 0.38 -0.75 4.35 4.03 3iamE1 LEU 114 HB2 -0.02 0.01 -0.04 -0.04 1.64 1.55 3iamE1 LEU 114 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.47 3iamE1 LEU 114 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 3iamE1 LEU 114 HD13 -0.07 0.00 -0.21 -0.04 0.93 0.61 3iamE1 LEU 114 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.88 3iamE1 GLU 115 H -0.15 0.50 -0.22 -0.55 8.60 8.18 3iamE1 GLU 115 HA -0.52 0.02 0.47 -0.75 4.29 3.51 3iamE1 GLU 115 HB2 -0.58 0.20 0.20 -0.04 2.09 1.87 3iamE1 GLU 115 HB3 -1.49 -0.05 -0.01 -0.04 1.99 0.40 3iamE1 GLU 115 HG2 -0.66 -0.02 0.00 -0.04 2.34 1.62 3iamE1 GLU 115 HG3 -0.22 0.16 0.13 -0.04 2.34 2.37 3iamE1 ARG 116 H -0.19 0.38 -0.24 -0.55 8.46 7.86 3iamE1 ARG 116 HA -0.12 0.03 0.40 -0.75 4.34 3.90 3iamE1 ARG 116 HB2 -0.07 0.14 0.24 -0.04 1.90 2.17 3iamE1 ARG 116 HB3 -0.03 0.09 0.07 -0.04 1.80 1.88 3iamE1 ARG 116 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 3iamE1 ARG 116 HG3 -0.03 0.19 0.05 -0.04 1.67 1.84 3iamE1 ARG 116 HD2 0.26 -0.03 0.01 -0.04 3.22 3.42 3iamE1 ARG 116 HD3 0.05 -0.10 -0.03 -0.04 3.22 3.09 3iamE1 GLU 117 H -0.03 0.52 -0.04 -0.55 8.60 8.51 3iamE1 GLU 117 HA 0.02 -0.08 0.58 -0.75 4.29 4.05 3iamE1 GLU 117 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 3iamE1 GLU 117 HB3 0.01 0.17 0.19 -0.04 1.99 2.32 3iamE1 GLU 117 HG2 0.05 -0.02 -0.17 -0.04 2.34 2.17 3iamE1 GLU 117 HG3 0.01 -0.08 0.09 -0.04 2.34 2.32 3iamE1 VAL 118 H 0.04 0.47 -0.13 -0.55 8.24 8.07 3iamE1 VAL 118 HA 0.24 -0.06 0.43 -0.75 4.13 3.99 3iamE1 VAL 118 HB 0.18 0.16 0.08 -0.04 2.12 2.50 3iamE1 VAL 118 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.89 3iamE1 VAL 118 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 3iamE1 TYR 119 H 0.25 0.22 -0.62 -0.55 8.29 7.58 3iamE1 TYR 119 HA 0.06 0.09 0.59 -0.75 4.56 4.55 3iamE1 TYR 119 HB2 0.23 0.14 0.08 -0.04 3.06 3.47 3iamE1 TYR 119 HB3 0.07 0.05 0.14 -0.04 2.98 3.20 3iamE1 TYR 119 HD2 0.02 0.13 -0.38 -0.04 7.15 6.88 3iamE1 TYR 119 HE2 0.03 -0.07 -0.21 -0.04 6.85 6.56 3iamE1 ASP 120 H 0.12 0.33 0.09 -0.55 8.40 8.40 3iamE1 ASP 120 HA -0.15 0.06 0.54 -0.75 4.63 4.32 3iamE1 ASP 120 HB2 0.04 -0.02 0.27 -0.04 2.71 2.97 3iamE1 ASP 120 HB3 -0.02 0.01 0.32 -0.04 2.70 2.97 3iamE1 LEU 121 H -0.02 0.50 0.04 -0.55 8.37 8.34 3iamE1 LEU 121 HA -0.25 0.00 0.27 -0.75 4.35 3.62 3iamE1 LEU 121 HB2 -0.18 0.07 0.06 -0.04 1.64 1.55 3iamE1 LEU 121 HB3 -0.43 -0.11 0.07 -0.04 1.64 1.13 3iamE1 LEU 121 HG -0.05 0.08 0.18 -0.04 1.64 1.80 3iamE1 LEU 121 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 3iamE1 LEU 121 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.71 3iamE1 PHE 122 H 0.11 0.35 -0.19 -0.55 8.34 8.06 3iamE1 PHE 122 HA -0.12 0.09 0.69 -0.75 4.62 4.53 3iamE1 PHE 122 HB2 -0.16 0.22 0.10 -0.04 3.15 3.27 3iamE1 PHE 122 HB3 -0.24 -0.10 0.07 -0.04 3.06 2.75 3iamE1 PHE 122 HD2 0.06 0.03 -0.04 -0.04 7.28 7.29 3iamE1 PHE 122 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.23 3iamE1 PHE 122 HZ -0.02 0.06 -0.01 -0.04 7.32 7.30 3iamE1 GLY 123 H -0.43 0.04 0.07 -0.55 8.43 7.57 3iamE1 GLY 123 HA2 -1.21 0.29 0.31 -0.51 4.01 2.88 3iamE1 GLY 123 HA3 -0.84 -0.08 0.36 -0.51 4.01 2.94 3iamE1 ILE 124 H -0.18 0.27 -0.62 -0.55 8.25 7.18 3iamE1 ILE 124 HA -0.25 0.12 0.33 -0.75 4.18 3.63 3iamE1 ILE 124 HB -0.16 -0.01 -0.09 -0.04 1.89 1.59 3iamE1 ILE 124 HG12 -0.44 -0.00 -0.10 -0.04 1.49 0.91 3iamE1 ILE 124 HG13 -0.31 -0.12 -0.12 -0.04 1.21 0.62 3iamE1 ILE 124 HG23 -0.46 0.04 -0.19 -0.04 0.93 0.28 3iamE1 ILE 124 HD13 -0.24 -0.01 -0.10 -0.04 0.88 0.48 3iamE1 VAL 125 H -0.13 0.52 0.31 -0.55 8.24 8.39 3iamE1 VAL 125 HA 0.09 0.10 0.56 -0.75 4.13 4.12 3iamE1 VAL 125 HB -0.06 -0.14 -0.03 -0.04 2.12 1.86 3iamE1 VAL 125 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 3iamE1 VAL 125 HG23 0.05 0.04 -0.03 -0.04 0.95 0.98 3iamE1 PHE 126 H 0.07 0.16 0.08 -0.55 8.34 8.10 3iamE1 PHE 126 HA 0.04 0.62 0.91 -0.75 4.62 5.44 3iamE1 PHE 126 HB2 -0.08 -0.06 0.08 -0.04 3.15 3.05 3iamE1 PHE 126 HB3 0.05 -0.13 -0.07 -0.04 3.06 2.87 3iamE1 PHE 126 HD2 0.02 0.01 -0.19 -0.04 7.28 7.08 3iamE1 PHE 126 HE2 0.08 0.01 -0.14 -0.04 7.38 7.29 3iamE1 PHE 126 HZ -0.07 -0.07 -0.12 -0.04 7.32 7.02 3iamE1 GLU 127 H 0.09 0.22 -0.30 -0.55 8.60 8.06 3iamE1 GLU 127 HA 0.07 0.05 0.32 -0.75 4.29 3.96 3iamE1 GLU 127 HB2 0.09 -0.07 0.15 -0.04 2.09 2.21 3iamE1 GLU 127 HB3 0.06 0.06 0.02 -0.04 1.99 2.09 3iamE1 GLU 127 HG2 0.03 -0.06 -0.12 -0.04 2.34 2.14 3iamE1 GLU 127 HG3 0.04 0.04 -0.06 -0.04 2.34 2.32 3iamE1 GLY 128 H 0.08 0.20 0.33 -0.55 8.43 8.50 3iamE1 GLY 128 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 3iamE1 GLY 128 HA3 0.07 0.13 0.62 -0.51 4.01 4.32 3iamE1 HIS 129 H 0.18 0.30 0.10 -0.55 8.41 8.44 3iamE1 HIS 129 HA 0.03 0.10 0.61 -0.75 4.63 4.61 3iamE1 HIS 129 HB2 0.05 0.00 0.02 -0.04 3.26 3.29 3iamE1 HIS 129 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 3iamE1 HIS 129 HD2 -0.04 -0.07 -0.00 -0.04 6.97 6.80 3iamE1 HIS 129 HE1 -0.00 0.08 -0.09 -0.04 7.75 7.69 3iamE1 PRO 130 HA -0.10 0.05 0.34 -0.51 4.44 4.22 3iamE1 PRO 130 HB2 -0.33 -0.02 0.03 -0.04 2.28 1.91 3iamE1 PRO 130 HB3 -0.13 0.04 0.05 -0.04 2.02 1.94 3iamE1 PRO 130 HG2 -0.28 0.02 0.07 -0.04 2.03 1.79 3iamE1 PRO 130 HG3 -0.14 0.07 0.08 -0.04 2.03 2.00 3iamE1 PRO 130 HD2 -0.60 0.02 0.20 -0.04 3.68 3.27 3iamE1 PRO 130 HD3 -0.13 0.24 0.23 -0.04 3.65 3.95 3iamE1 ASP 131 H -0.22 0.05 -0.42 -0.55 8.40 7.26 3iamE1 ASP 131 HA 0.02 0.11 0.39 -0.75 4.63 4.39 3iamE1 ASP 131 HB2 0.02 0.01 -0.01 -0.04 2.71 2.68 3iamE1 ASP 131 HB3 -0.01 0.17 0.03 -0.04 2.70 2.85 3iamE1 LEU 132 H 0.03 0.20 0.02 -0.55 8.37 8.08 3iamE1 LEU 132 HA -0.06 0.08 0.56 -0.75 4.35 4.17 3iamE1 LEU 132 HB2 -0.19 -0.03 0.19 -0.04 1.64 1.58 3iamE1 LEU 132 HB3 -0.82 0.07 0.10 -0.04 1.64 0.95 3iamE1 LEU 132 HG -0.03 -0.04 0.08 -0.04 1.64 1.60 3iamE1 LEU 132 HD13 -0.44 0.02 0.08 -0.04 0.93 0.54 3iamE1 LEU 132 HD23 -0.34 0.03 -0.07 -0.04 0.89 0.47 3iamE1 ARG 133 H 0.04 0.45 0.30 -0.55 8.46 8.69 3iamE1 ARG 133 HA 0.09 0.13 0.88 -0.75 4.34 4.67 3iamE1 ARG 133 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 3iamE1 ARG 133 HB3 0.03 0.04 0.02 -0.04 1.80 1.85 3iamE1 ARG 133 HG2 0.03 0.02 -0.17 -0.04 1.67 1.51 3iamE1 ARG 133 HG3 0.03 -0.05 -0.36 -0.04 1.67 1.24 3iamE1 ARG 133 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 3iamE1 ARG 133 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 3iamE1 LYS 134 H 0.13 0.13 0.09 -0.55 8.42 8.21 3iamE1 LYS 134 HA 0.08 -0.03 0.47 -0.75 4.32 4.09 3iamE1 LYS 134 HB2 0.04 0.01 0.15 -0.04 1.87 2.03 3iamE1 LYS 134 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.75 3iamE1 LYS 134 HG2 -0.03 0.20 -0.14 -0.04 1.46 1.45 3iamE1 LYS 134 HG3 -0.03 -0.11 0.08 -0.04 1.46 1.36 3iamE1 LYS 134 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 3iamE1 LYS 134 HD3 -0.07 0.04 -0.06 -0.04 1.68 1.56 3iamE1 LYS 134 HE2 -0.07 -0.03 0.06 -0.04 2.99 2.92 3iamE1 LYS 134 HE3 -0.01 -0.08 0.07 -0.04 2.99 2.93 3iamE1 ILE 135 H -0.00 -0.01 0.19 -0.55 8.25 7.88 3iamE1 ILE 135 HA -0.09 0.26 0.99 -0.75 4.18 4.59 3iamE1 ILE 135 HB -0.07 -0.09 0.13 -0.04 1.89 1.82 3iamE1 ILE 135 HG12 -0.22 0.10 -0.00 -0.04 1.49 1.33 3iamE1 ILE 135 HG13 -0.12 -0.00 -0.03 -0.04 1.21 1.02 3iamE1 ILE 135 HG23 -0.15 -0.00 -0.18 -0.04 0.93 0.55 3iamE1 ILE 135 HD13 -0.50 -0.02 0.06 -0.04 0.88 0.38 3iamE1 LEU 136 H -0.04 -0.05 0.16 -0.55 8.37 7.89 3iamE1 LEU 136 HA -0.04 0.21 0.68 -0.75 4.35 4.44 3iamE1 LEU 136 HB2 -0.04 -0.06 0.16 -0.04 1.64 1.66 3iamE1 LEU 136 HB3 -0.04 0.04 -0.03 -0.04 1.64 1.58 3iamE1 LEU 136 HG -0.04 -0.07 -0.08 -0.04 1.64 1.41 3iamE1 LEU 136 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 3iamE1 LEU 136 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.83 3iamE1 THR 137 H -0.06 -0.06 0.10 -0.55 8.28 7.72 3iamE1 THR 137 HA -0.04 0.09 0.45 -0.75 4.39 4.13 3iamE1 THR 137 HB -0.08 0.05 0.07 -0.04 4.32 4.31 3iamE1 THR 137 HG23 -0.11 -0.02 0.04 -0.04 1.22 1.09 3iamE1 PRO 138 HA -0.02 0.06 0.38 -0.51 4.44 4.35 3iamE1 PRO 138 HB2 -0.02 -0.08 -0.10 -0.04 2.28 2.03 3iamE1 PRO 138 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 3iamE1 PRO 138 HG2 -0.02 0.02 0.02 -0.04 2.03 2.00 3iamE1 PRO 138 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 3iamE1 PRO 138 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 3iamE1 PRO 138 HD3 -0.02 0.18 0.18 -0.04 3.65 3.94 3iamE1 GLU 139 H -0.02 0.10 0.13 -0.55 8.60 8.26 3iamE1 GLU 139 HA -0.02 0.15 0.27 -0.75 4.29 3.94 3iamE1 GLU 139 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 3iamE1 GLU 139 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 3iamE1 GLU 139 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 3iamE1 GLU 139 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.09 3iamE1 ASP 140 H -0.02 0.01 -0.27 -0.55 8.40 7.58 3iamE1 ASP 140 HA -0.02 0.23 0.64 -0.75 4.63 4.72 3iamE1 ASP 140 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3iamE1 ASP 140 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 3iamE1 LEU 141 H -0.04 0.44 -0.51 -0.55 8.37 7.71 3iamE1 LEU 141 HA -0.02 0.04 0.72 -0.75 4.35 4.34 3iamE1 LEU 141 HB2 -0.04 -0.07 -0.04 -0.04 1.64 1.45 3iamE1 LEU 141 HB3 -0.09 0.10 0.02 -0.04 1.64 1.62 3iamE1 LEU 141 HG -0.05 0.07 -0.43 -0.04 1.64 1.19 3iamE1 LEU 141 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 3iamE1 LEU 141 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 3iamE1 GLU 142 H 0.00 0.13 0.09 -0.55 8.60 8.28 3iamE1 GLU 142 HA -0.06 0.07 0.45 -0.75 4.29 3.99 3iamE1 GLU 142 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 3iamE1 GLU 142 HB3 0.03 -0.01 0.20 -0.04 1.99 2.17 3iamE1 GLU 142 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 3iamE1 GLU 142 HG3 0.00 0.02 -0.18 -0.04 2.34 2.15 3iamE1 GLY 143 H -0.26 0.27 0.24 -0.55 8.43 8.14 3iamE1 GLY 143 HA2 -0.47 -0.02 0.27 -0.51 4.01 3.29 3iamE1 GLY 143 HA3 -0.14 0.12 0.69 -0.51 4.01 4.17 3iamE1 HIS 144 H -0.21 0.11 0.04 -0.55 8.41 7.81 3iamE1 HIS 144 HA -0.36 0.35 0.92 -0.75 4.63 4.78 3iamE1 HIS 144 HB2 -0.18 -0.18 0.05 -0.04 3.26 2.91 3iamE1 HIS 144 HB3 -0.26 0.11 -0.57 -0.04 3.20 2.43 3iamE1 HIS 144 HD2 -0.08 -0.06 -0.01 -0.04 6.97 6.78 3iamE1 HIS 144 HE1 -0.35 -0.00 -0.06 -0.04 7.75 7.29 3iamE1 PRO 145 HA -1.24 0.08 0.21 -0.51 4.44 2.98 3iamE1 PRO 145 HB2 -0.18 0.01 -0.05 -0.04 2.28 2.02 3iamE1 PRO 145 HB3 -0.31 0.03 0.03 -0.04 2.02 1.74 3iamE1 PRO 145 HG2 -0.27 -0.10 0.10 -0.04 2.03 1.73 3iamE1 PRO 145 HG3 -0.23 -0.01 0.03 -0.04 2.03 1.78 3iamE1 PRO 145 HD2 -0.33 0.31 0.27 -0.04 3.68 3.88 3iamE1 PRO 145 HD3 -0.54 0.17 -0.04 -0.04 3.65 3.20 3iamE1 LEU 146 H -0.42 0.20 0.03 -0.55 8.37 7.63 3iamE1 LEU 146 HA -0.20 0.08 0.35 -0.75 4.35 3.83 3iamE1 LEU 146 HB2 -0.61 -0.09 0.08 -0.04 1.64 0.97 3iamE1 LEU 146 HB3 -1.59 -0.02 -0.13 -0.04 1.64 -0.14 3iamE1 LEU 146 HG -0.12 -0.04 0.02 -0.04 1.64 1.46 3iamE1 LEU 146 HD13 -0.04 0.01 0.10 -0.04 0.93 0.96 3iamE1 LEU 146 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.72 3iamE1 ARG 147 H -0.23 0.41 -0.23 -0.55 8.46 7.85 3iamE1 ARG 147 HA 0.12 0.12 1.01 -0.75 4.34 4.83 3iamE1 ARG 147 HB2 0.25 -0.19 0.13 -0.04 1.90 2.04 3iamE1 ARG 147 HB3 0.39 -0.05 0.12 -0.04 1.80 2.22 3iamE1 ARG 147 HG2 0.02 0.58 0.20 -0.04 1.67 2.43 3iamE1 ARG 147 HG3 0.17 -0.11 -0.02 -0.04 1.67 1.67 3iamE1 ARG 147 HD2 0.43 -0.08 0.09 -0.04 3.22 3.61 3iamE1 ARG 147 HD3 0.03 0.02 0.13 -0.04 3.22 3.35 3iamE1 LYS 148 H 0.11 0.03 0.20 -0.55 8.42 8.20 3iamE1 LYS 148 HA 0.06 0.15 0.25 -0.75 4.32 4.03 3iamE1 LYS 148 HB2 0.04 -0.12 0.17 -0.04 1.87 1.91 3iamE1 LYS 148 HB3 0.04 0.05 0.03 -0.04 1.79 1.86 3iamE1 LYS 148 HG2 0.06 0.03 0.16 -0.04 1.46 1.67 3iamE1 LYS 148 HG3 0.04 -0.17 0.05 -0.04 1.46 1.34 3iamE1 LYS 148 HD2 0.04 0.00 0.06 -0.04 1.69 1.75 3iamE1 LYS 148 HD3 0.05 0.08 0.03 -0.04 1.68 1.80 3iamE1 LYS 148 HE2 0.04 0.03 0.07 -0.04 2.99 3.09 3iamE1 LYS 148 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 3iamE1 ASP 149 H 0.08 -0.01 -0.15 -0.55 8.40 7.78 3iamE1 ASP 149 HA 0.05 0.12 0.41 -0.75 4.63 4.45 3iamE1 ASP 149 HB2 0.05 0.01 0.16 -0.04 2.71 2.89 3iamE1 ASP 149 HB3 0.05 -0.04 0.06 -0.04 2.70 2.72 3iamE1 TYR 150 H 0.15 0.55 -0.53 -0.55 8.29 7.91 3iamE1 TYR 150 HA 0.00 0.09 0.87 -0.75 4.56 4.77 3iamE1 TYR 150 HB2 0.00 -0.14 -0.09 -0.04 3.06 2.80 3iamE1 TYR 150 HB3 -0.02 0.32 0.10 -0.04 2.98 3.33 3iamE1 TYR 150 HD2 -0.03 0.03 -0.11 -0.04 7.15 7.00 3iamE1 TYR 150 HE2 -0.05 0.08 -0.05 -0.04 6.85 6.79 3iamE1 PRO 151 HA -0.07 0.02 0.23 -0.51 4.44 4.11 3iamE1 PRO 151 HB2 -0.22 -0.01 -0.03 -0.04 2.28 1.98 3iamE1 PRO 151 HB3 -0.11 -0.04 0.10 -0.04 2.02 1.92 3iamE1 PRO 151 HG2 -0.26 0.01 0.07 -0.04 2.03 1.82 3iamE1 PRO 151 HG3 -0.15 0.06 0.08 -0.04 2.03 1.98 3iamE1 PRO 151 HD2 -1.11 0.10 0.12 -0.04 3.68 2.75 3iamE1 PRO 151 HD3 -0.36 0.18 0.28 -0.04 3.65 3.71 3iamE1 LEU 152 H -0.02 0.07 0.18 -0.55 8.37 8.04 3iamE1 LEU 152 HA 0.03 0.19 0.57 -0.75 4.35 4.39 3iamE1 LEU 152 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 3iamE1 LEU 152 HB3 0.00 -0.13 0.08 -0.04 1.64 1.55 3iamE1 LEU 152 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 3iamE1 LEU 152 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 3iamE1 LEU 152 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 3iamE1 GLY 153 H -0.05 -0.05 -0.11 -0.55 8.43 7.67 3iamE1 GLY 153 HA2 -0.05 -0.02 0.27 -0.51 4.01 3.69 3iamE1 GLY 153 HA3 -0.05 0.15 0.34 -0.51 4.01 3.94 3iamE1 GLU 154 H -0.02 0.04 0.09 -0.55 8.60 8.17 3iamE1 GLU 154 HA -0.01 0.24 0.81 -0.75 4.29 4.57 3iamE1 GLU 154 HB2 0.01 -0.05 -0.08 -0.04 2.09 1.93 3iamE1 GLU 154 HB3 0.00 0.06 0.03 -0.04 1.99 2.03 3iamE1 GLU 154 HG2 0.00 0.07 -0.30 -0.04 2.34 2.07 3iamE1 GLU 154 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 3iamE1 THR 155 H -0.01 0.15 0.17 -0.55 8.28 8.05 3iamE1 THR 155 HA -0.01 0.19 0.80 -0.75 4.39 4.61 3iamE1 THR 155 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 3iamE1 THR 155 HG23 -0.03 0.06 -0.02 -0.04 1.22 1.20 3iamE1 PRO 156 HA 0.07 0.16 0.76 -0.51 4.44 4.92 3iamE1 PRO 156 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 3iamE1 PRO 156 HB3 0.19 0.03 -0.02 -0.04 2.02 2.18 3iamE1 PRO 156 HG2 -0.08 0.02 0.06 -0.04 2.03 1.99 3iamE1 PRO 156 HG3 0.03 0.01 0.06 -0.04 2.03 2.08 3iamE1 PRO 156 HD2 -0.03 0.07 0.21 -0.04 3.68 3.90 3iamE1 PRO 156 HD3 -0.01 0.19 0.27 -0.04 3.65 4.06 3iamE1 THR 157 H 0.06 0.22 0.33 -0.55 8.28 8.34 3iamE1 THR 157 HA -0.06 0.10 0.70 -0.75 4.39 4.38 3iamE1 THR 157 HB -0.13 0.00 0.11 -0.04 4.32 4.26 3iamE1 THR 157 HG23 -0.02 0.02 0.09 -0.04 1.22 1.26 3iamE1 LEU 158 H -0.24 0.14 0.20 -0.55 8.37 7.92 3iamE1 LEU 158 HA 0.14 0.19 0.78 -0.75 4.35 4.70 3iamE1 LEU 158 HB2 -0.10 -0.04 0.02 -0.04 1.64 1.47 3iamE1 LEU 158 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 3iamE1 LEU 158 HG -0.05 0.02 0.03 -0.04 1.64 1.60 3iamE1 LEU 158 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 3iamE1 LEU 158 HD23 0.02 -0.01 -0.32 -0.04 0.89 0.54 3iamE1 PHE 159 H 0.27 0.43 0.25 -0.55 8.34 8.74 3iamE1 PHE 159 HA 0.00 0.10 0.77 -0.75 4.62 4.74 3iamE1 PHE 159 HB2 0.01 0.21 0.05 -0.04 3.15 3.39 3iamE1 PHE 159 HB3 0.00 -0.16 0.17 -0.04 3.06 3.04 3iamE1 PHE 159 HD2 0.00 0.07 -0.08 -0.04 7.28 7.24 3iamE1 PHE 159 HE2 -0.04 -0.00 -0.18 -0.04 7.38 7.11 3iamE1 PHE 159 HZ -0.09 -0.03 -0.12 -0.04 7.32 7.03 3iamE1 ARG 160 H 0.19 0.11 0.16 -0.55 8.46 8.37 3iamE1 ARG 160 HA 0.07 0.08 0.51 -0.75 4.34 4.25 3iamE1 ARG 160 HB2 0.07 0.03 0.07 -0.04 1.90 2.03 3iamE1 ARG 160 HB3 0.05 -0.02 0.13 -0.04 1.80 1.91 3iamE1 ARG 160 HG2 0.04 0.02 0.05 -0.04 1.67 1.74 3iamE1 ARG 160 HG3 0.06 -0.03 0.06 -0.04 1.67 1.73 3iamE1 ARG 160 HD2 0.07 0.01 0.05 -0.04 3.22 3.31 3iamE1 ARG 160 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 3iamE1 GLU 161 H 0.05 0.15 0.19 -0.55 8.60 8.44 3iamE1 GLU 161 HA 0.04 0.04 0.34 -0.75 4.29 3.95 3iamE1 GLU 161 HB2 0.04 0.21 -0.06 -0.04 2.09 2.24 3iamE1 GLU 161 HB3 0.03 0.03 0.19 -0.04 1.99 2.20 3iamE1 GLU 161 HG2 0.03 -0.09 -0.23 -0.04 2.34 2.01 3iamE1 GLU 161 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 3iamE1 GLY 162 H 0.07 0.10 -0.21 -0.55 8.43 7.85 3iamE1 GLY 162 HA2 0.11 0.02 0.20 -0.51 4.01 3.83 3iamE1 GLY 162 HA3 0.09 0.04 0.38 -0.51 4.01 4.01 3iamE1 ARG 163 H 0.10 0.35 -0.66 -0.55 8.46 7.70 3iamE1 ARG 163 HA 0.02 0.08 0.68 -0.75 4.34 4.36 3iamE1 ARG 163 HB2 0.07 0.14 0.08 -0.04 1.90 2.15 3iamE1 ARG 163 HB3 -0.08 -0.04 -0.07 -0.04 1.80 1.57 3iamE1 ARG 163 HG2 -0.04 0.00 0.01 -0.04 1.67 1.60 3iamE1 ARG 163 HG3 0.01 0.05 -0.02 -0.04 1.67 1.67 3iamE1 ARG 163 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 3iamE1 ARG 163 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 3iamE1 TYR 164 H -0.14 0.23 0.16 -0.55 8.29 8.00 3iamE1 TYR 164 HA 0.26 0.23 0.92 -0.75 4.56 5.22 3iamE1 TYR 164 HB2 0.07 0.05 -0.04 -0.04 3.06 3.11 3iamE1 TYR 164 HB3 0.07 -0.03 -0.23 -0.04 2.98 2.75 3iamE1 TYR 164 HD2 0.04 0.12 -0.20 -0.04 7.15 7.07 3iamE1 TYR 164 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 3iamE1 ILE 165 H 0.29 0.59 0.23 -0.55 8.25 8.81 3iamE1 ILE 165 HA -0.02 0.18 0.92 -0.75 4.18 4.49 3iamE1 ILE 165 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 3iamE1 ILE 165 HG12 -0.14 0.11 -0.28 -0.04 1.49 1.13 3iamE1 ILE 165 HG13 0.03 0.00 -0.34 -0.04 1.21 0.86 3iamE1 ILE 165 HG23 -0.34 -0.01 -0.22 -0.04 0.93 0.32 3iamE1 ILE 165 HD13 -0.39 -0.00 -0.11 -0.04 0.88 0.33 3iamE1 ILE 166 H 0.10 0.23 0.05 -0.55 8.25 8.08 3iamE1 ILE 166 HA 0.11 0.28 1.06 -0.75 4.18 4.88 3iamE1 ILE 166 HB 0.11 -0.01 0.17 -0.04 1.89 2.12 3iamE1 ILE 166 HG12 0.17 0.07 -0.04 -0.04 1.49 1.65 3iamE1 ILE 166 HG13 0.32 -0.02 -0.19 -0.04 1.21 1.28 3iamE1 ILE 166 HG23 0.07 -0.04 -0.08 -0.04 0.93 0.83 3iamE1 ILE 166 HD13 0.16 0.02 -0.01 -0.04 0.88 1.00 3iamE1 PRO 167 HA 0.06 0.04 0.27 -0.51 4.44 4.31 3iamE1 PRO 167 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 3iamE1 PRO 167 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 3iamE1 PRO 167 HG2 0.01 0.10 0.05 -0.04 2.03 2.15 3iamE1 PRO 167 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 3iamE1 PRO 167 HD2 0.04 0.11 0.06 -0.04 3.68 3.84 3iamE1 PRO 167 HD3 0.04 0.29 0.16 -0.04 3.65 4.09 3iamE1 ALA 168 H 0.06 0.09 -0.28 -0.55 8.40 7.72 3iamE1 ALA 168 HA 0.05 0.09 0.41 -0.75 4.34 4.14 3iamE1 ALA 168 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 3iamE1 GLU 169 H 0.09 0.16 -0.13 -0.55 8.60 8.16 3iamE1 GLU 169 HA 0.04 0.14 0.47 -0.75 4.29 4.18 3iamE1 GLU 169 HB2 0.08 -0.01 0.05 -0.04 2.09 2.18 3iamE1 GLU 169 HB3 0.04 0.02 0.13 -0.04 1.99 2.13 3iamE1 GLU 169 HG2 0.06 -0.12 0.02 -0.04 2.34 2.26 3iamE1 GLU 169 HG3 0.06 -0.01 0.03 -0.04 2.34 2.37 3iamE1 PHE 170 H 0.19 0.24 -0.61 -0.55 8.34 7.61 3iamE1 PHE 170 HA -0.01 0.12 0.55 -0.75 4.62 4.52 3iamE1 PHE 170 HB2 0.00 -0.03 -0.18 -0.04 3.15 2.91 3iamE1 PHE 170 HB3 0.01 0.03 0.01 -0.04 3.06 3.06 3iamE1 PHE 170 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.04 3iamE1 PHE 170 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 3iamE1 PHE 170 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 3iamE1 ARG 171 H 0.16 0.36 0.07 -0.55 8.46 8.49 3iamE1 ARG 171 HA 0.13 -0.12 0.35 -0.75 4.34 3.95 3iamE1 ARG 171 HB2 0.05 0.14 0.16 -0.04 1.90 2.22 3iamE1 ARG 171 HB3 0.04 -0.05 0.01 -0.04 1.80 1.76 3iamE1 ARG 171 HG2 0.09 -0.08 0.06 -0.04 1.67 1.70 3iamE1 ARG 171 HG3 0.11 0.10 0.12 -0.04 1.67 1.95 3iamE1 ARG 171 HD2 0.04 0.06 0.01 -0.04 3.22 3.30 3iamE1 ARG 171 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.18 3iamE1 ALA 172 H -0.01 0.06 0.22 -0.55 8.40 8.12 3iamE1 ALA 172 HA -0.07 0.15 0.55 -0.75 4.34 4.21 3iamE1 ALA 172 HB3 -0.07 -0.02 0.12 -0.04 1.41 1.41 3iamE1 ALA 173 H 0.01 -0.08 -0.30 -0.55 8.40 7.48 3iamE1 ALA 173 HA -0.01 0.02 0.35 -0.75 4.34 3.95 3iamE1 ALA 173 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 3iamE1 LEU 174 H -0.00 0.09 0.19 -0.55 8.37 8.10 3iamE1 LEU 174 HA -0.01 0.24 0.77 -0.75 4.35 4.60 3iamE1 LEU 174 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.65 3iamE1 LEU 174 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 3iamE1 LEU 174 HG -0.02 0.04 -0.02 -0.04 1.64 1.60 3iamE1 LEU 174 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 3iamE1 LEU 174 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 3iamE1 THR 175 H -0.01 0.12 0.14 -0.55 8.28 7.98 3iamE1 THR 175 HA -0.00 0.25 0.66 -0.75 4.39 4.54 3iamE1 THR 175 HB 0.01 0.07 0.06 -0.04 4.32 4.41 3iamE1 THR 175 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 3iamE1 GLY 176 H -0.02 0.15 -0.18 -0.55 8.43 7.84 3iamE1 GLY 176 HA2 -0.04 0.08 0.37 -0.51 4.01 3.92 3iamE1 GLY 176 HA3 -0.06 0.13 0.40 -0.51 4.01 3.96 3iamE1 LYS 177 H -0.05 0.69 -0.01 -0.55 8.42 8.50 3iamE1 LYS 177 HA -0.05 0.14 0.71 -0.75 4.32 4.37 3iamE1 LYS 177 HB2 -0.05 0.12 0.09 -0.04 1.87 1.98 3iamE1 LYS 177 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 3iamE1 LYS 177 HG2 -0.02 -0.05 0.11 -0.04 1.46 1.47 3iamE1 LYS 177 HG3 -0.03 0.03 -0.00 -0.04 1.46 1.41 3iamE1 LYS 177 HD2 -0.00 0.06 -0.11 -0.04 1.69 1.59 3iamE1 LYS 177 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 3iamE1 LYS 177 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 3iamE1 LYS 177 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3iamE1 ASP 178 H -0.02 -0.14 -0.62 -0.55 8.40 7.07 3iamE1 ASP 178 HA -0.00 0.21 0.54 -0.75 4.63 4.63 3iamE1 ASP 178 HB2 -0.01 -0.07 0.09 -0.04 2.71 2.69 3iamE1 ASP 178 HB3 -0.01 -0.10 0.07 -0.04 2.70 2.62 3iamE1 PRO 179 HA 0.02 0.06 0.37 -0.51 4.44 4.38 3iamE1 PRO 179 HB2 0.03 0.17 -0.04 -0.04 2.28 2.40 3iamE1 PRO 179 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 3iamE1 PRO 179 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 3iamE1 PRO 179 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 3iamE1 PRO 179 HD2 0.00 0.01 0.26 -0.04 3.68 3.91 3iamE1 PRO 179 HD3 0.00 0.28 0.23 -0.04 3.65 4.13 3iamE1 GLY 180 H -0.00 0.02 -0.19 -0.55 8.43 7.71 3iamE1 GLY 180 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.68 3iamE1 GLY 180 HA3 -0.03 0.16 0.71 -0.51 4.01 4.34 3iamE1 LEU 181 H -0.05 0.05 0.13 -0.55 8.37 7.95 3iamE1 LEU 181 HA -0.02 0.15 0.49 -0.75 4.35 4.22 3iamE1 LEU 181 HB2 -0.05 -0.00 0.10 -0.04 1.64 1.64 3iamE1 LEU 181 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 3iamE1 LEU 181 HG -0.04 -0.02 0.04 -0.04 1.64 1.57 3iamE1 LEU 181 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 3iamE1 LEU 181 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 3iamE1 THR 182 H -0.08 -0.02 -0.05 -0.55 8.28 7.58 3iamE1 THR 182 HA -0.07 0.20 0.82 -0.75 4.39 4.59 3iamE1 THR 182 HB -0.41 -0.11 0.17 -0.04 4.32 3.93 3iamE1 THR 182 HG23 -0.18 -0.00 -0.03 -0.04 1.22 0.96 3iamE1 PHE 183 H -0.28 0.05 0.09 -0.55 8.34 7.65 3iamE1 PHE 183 HA 0.03 0.06 0.19 -0.75 4.62 4.15 3iamE1 PHE 183 HB2 0.22 -0.05 0.10 -0.04 3.15 3.38 3iamE1 PHE 183 HB3 0.15 0.02 0.02 -0.04 3.06 3.20 3iamE1 PHE 183 HD2 0.07 0.01 0.01 -0.04 7.28 7.34 3iamE1 PHE 183 HE2 0.02 0.01 0.02 -0.04 7.38 7.38 3iamE1 PHE 183 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 3iamE1 TYR 184 H -0.17 0.11 -0.08 -0.55 8.29 7.59 3iamE1 TYR 184 HA 0.05 0.27 0.81 -0.75 4.56 4.93 3iamE1 TYR 184 HB2 0.03 0.05 0.07 -0.04 3.06 3.17 3iamE1 TYR 184 HB3 0.08 -0.00 -0.25 -0.04 2.98 2.76 3iamE1 TYR 184 HD2 0.10 0.06 -0.32 -0.04 7.15 6.95 3iamE1 TYR 184 HE2 0.04 -0.05 -0.14 -0.04 6.85 6.66 3iamE1 LYS 185 H 0.19 0.27 0.20 -0.55 8.42 8.53 3iamE1 LYS 185 HA -0.15 0.09 0.86 -0.75 4.32 4.36 3iamE1 LYS 185 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.80 3iamE1 LYS 185 HB3 -0.04 0.07 -0.07 -0.04 1.79 1.71 3iamE1 LYS 185 HG2 0.04 -0.01 0.07 -0.04 1.46 1.53 3iamE1 LYS 185 HG3 0.04 -0.04 -0.20 -0.04 1.46 1.22 3iamE1 LYS 185 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.70 3iamE1 LYS 185 HD3 -0.01 0.00 -0.13 -0.04 1.68 1.51 3iamE1 LYS 185 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 3iamE1 LYS 185 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 3iamE1 GLY 186 H 0.03 0.21 0.13 -0.55 8.43 8.25 3iamE1 GLY 186 HA2 0.10 0.23 0.57 -0.51 4.01 4.40 3iamE1 GLY 186 HA3 0.18 0.02 0.28 -0.51 4.01 3.98 3iamE1 GLY 187 H 0.06 0.18 0.13 -0.55 8.43 8.25 3iamE1 GLY 187 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 3iamE1 GLY 187 HA3 0.03 0.02 0.45 -0.51 4.01 4.00 3iamE1 SER 188 H 0.02 0.14 0.20 -0.55 8.46 8.28 3iamE1 SER 188 HA 0.10 0.27 0.24 -0.75 4.49 4.35 3iamE1 SER 188 HB2 -0.04 0.02 0.07 -0.04 3.95 3.95 3iamE1 SER 188 HB3 -0.05 0.00 0.09 -0.04 3.93 3.94 3iamE1 ARG 189 H 0.02 0.38 -0.77 -0.55 8.46 7.53 3iamE1 ARG 189 HA 0.00 0.15 0.73 -0.75 4.34 4.47 3iamE1 ARG 189 HB2 -0.01 0.06 0.04 -0.04 1.90 1.96 3iamE1 ARG 189 HB3 -0.02 0.01 0.14 -0.04 1.80 1.89 3iamE1 ARG 189 HG2 -0.03 -0.00 -0.12 -0.04 1.67 1.47 3iamE1 ARG 189 HG3 -0.03 -0.01 0.00 -0.04 1.67 1.59 3iamE1 ARG 189 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 3iamE1 ARG 189 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.11 3iamE1 LYS 190 H 0.03 0.45 -0.31 -0.55 8.42 8.04 3iamE1 LYS 190 HA 0.01 0.21 0.75 -0.75 4.32 4.53 3iamE1 LYS 190 HB2 0.03 0.03 -0.06 -0.04 1.87 1.83 3iamE1 LYS 190 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 3iamE1 LYS 190 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 3iamE1 LYS 190 HG3 0.03 0.05 -0.27 -0.04 1.46 1.22 3iamE1 LYS 190 HD2 0.06 0.19 0.04 -0.04 1.69 1.93 3iamE1 LYS 190 HD3 0.06 -0.27 -0.01 -0.04 1.68 1.42 3iamE1 LYS 190 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 3iamE1 LYS 190 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 3iamE1 GLY 191 H 0.05 0.07 -0.39 -0.55 8.43 7.62 3iamE1 GLY 191 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 3iamE1 GLY 191 HA3 0.03 0.17 0.66 -0.51 4.01 4.36 3iamE1 TYR 192 H 0.12 0.25 0.18 -0.55 8.29 8.28 3iamE1 TYR 192 HA -0.00 0.16 0.74 -0.75 4.56 4.70 3iamE1 TYR 192 HB2 -0.00 0.02 0.05 -0.04 3.06 3.09 3iamE1 TYR 192 HB3 0.00 0.01 0.08 -0.04 2.98 3.03 3iamE1 TYR 192 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 3iamE1 TYR 192 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 3iamE1 ARG 193 H -0.72 0.31 0.13 -0.55 8.46 7.63 3iamE1 ARG 193 HA -0.36 0.06 0.63 -0.75 4.34 3.91 3iamE1 ARG 193 HB2 -0.13 0.03 -0.17 -0.04 1.90 1.59 3iamE1 ARG 193 HB3 -0.19 -0.00 0.01 -0.04 1.80 1.58 3iamE1 ARG 193 HG2 -0.09 0.10 -0.05 -0.04 1.67 1.59 3iamE1 ARG 193 HG3 -0.09 -0.06 0.11 -0.04 1.67 1.59 3iamE1 ARG 193 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3iamE1 ARG 193 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.11 3iamE1 SER 194 H -0.27 0.10 0.13 -0.55 8.46 7.87 3iamE1 SER 194 HA -0.26 0.17 0.71 -0.75 4.49 4.36 3iamE1 SER 194 HB2 0.05 0.03 0.08 -0.04 3.95 4.06 3iamE1 SER 194 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 3iamE1 LEU 195 H -0.20 0.18 0.06 -0.55 8.37 7.87 3iamE1 LEU 195 HA -0.65 0.22 0.87 -0.75 4.35 4.04 3iamE1 LEU 195 HB2 -0.35 0.00 0.15 -0.04 1.64 1.40 3iamE1 LEU 195 HB3 -0.75 0.02 0.21 -0.04 1.64 1.07 3iamE1 LEU 195 HG -0.28 -0.00 0.01 -0.04 1.64 1.33 3iamE1 LEU 195 HD13 -0.32 0.05 -0.08 -0.04 0.93 0.54 3iamE1 LEU 195 HD23 -0.19 -0.05 -0.15 -0.04 0.89 0.47 3iamE1 TRP 196 H -0.08 0.08 -0.46 -0.55 7.97 6.96 3iamE1 TRP 196 HA 0.01 0.02 0.10 -0.75 4.62 4.01 3iamE1 TRP 196 HB2 0.01 0.03 0.03 -0.04 3.23 3.27 3iamE1 TRP 196 HB3 0.01 0.01 -0.01 -0.04 3.23 3.20 3iamE1 TRP 196 HD1 0.00 0.01 -0.09 -0.04 7.22 7.10 3iamE1 TRP 196 HE1 0.01 0.01 -0.06 -0.04 10.20 10.11 3iamE1 TRP 196 HE3 0.01 -0.04 0.05 -0.04 7.59 7.58 3iamE1 TRP 196 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 3iamE1 TRP 196 HZ3 0.01 -0.03 0.02 -0.04 7.13 7.08 3iamE1 TRP 196 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.13