============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 12 0.900 -56.714 -64.843 -31.846 -99.200 -91.000 TRP 23 1.040 -69.562 -76.075 -27.055 -99.200 -91.000 TRP6 23 1.020 -70.519 -76.293 -24.906 -99.200 -91.000 PHE 32 1.000 -78.717 -77.055 -23.294 -99.200 -91.000 PHE 40 1.000 -69.470 -72.000 -22.644 -99.200 -91.000 HIS 62 0.900 -79.979 -79.895 -27.367 -99.200 -91.000 TRP 80 1.040 -71.447 -53.007 -20.598 -99.200 -91.000 TRP6 80 1.020 -69.817 -53.676 -19.035 -99.200 -91.000 HIS 84 0.900 -70.778 -50.134 -17.512 -99.200 -91.000 TRP 103 1.040 -62.074 -52.665 -25.440 -99.200 -91.000 TRP6 103 1.020 -63.643 -53.187 -27.136 -99.200 -91.000 HIS 106 0.900 -55.722 -50.225 -22.055 -99.200 -91.000 TYR 116 0.840 -70.683 -63.086 -25.359 -99.200 -91.000 TRP 119 1.040 -72.951 -60.290 -19.561 -99.200 -91.000 TRP6 119 1.020 -72.781 -58.794 -21.378 -99.200 -91.000 TYR 131 0.840 -84.037 -77.563 -22.327 -99.200 -91.000 PHE 147 1.000 -79.608 -92.993 2.758 -99.200 -91.000 TYR 150 0.840 -83.756 -91.096 -1.063 -99.200 -91.000 PHE 154 1.000 -82.731 -84.966 -1.574 -99.200 -91.000 TYR 155 0.840 -77.433 -84.282 -1.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4eL1 PRO 1 HA -0.08 -0.09 0.16 -0.51 4.44 3.93 3h4eL1 PRO 1 HB2 -0.10 -0.04 -0.27 -0.04 2.28 1.83 3h4eL1 PRO 1 HB3 -0.09 0.12 -0.20 -0.04 2.02 1.81 3h4eL1 PRO 1 HG2 -0.10 -0.03 -0.11 -0.04 2.03 1.76 3h4eL1 PRO 1 HG3 -0.10 -0.01 -0.07 -0.04 2.03 1.82 3h4eL1 PRO 1 HD2 -0.18 0.09 -0.25 -0.04 3.68 3.30 3h4eL1 PRO 1 HD3 -0.11 -0.19 -0.14 -0.04 3.65 3.17 3h4eL1 ILE 2 H -0.05 0.65 0.21 -0.55 8.25 8.51 3h4eL1 ILE 2 HA -0.05 0.22 0.94 -0.75 4.18 4.54 3h4eL1 ILE 2 HB 0.00 0.02 0.12 -0.04 1.89 1.99 3h4eL1 ILE 2 HG12 0.09 -0.02 -0.15 -0.04 1.49 1.37 3h4eL1 ILE 2 HG13 0.08 -0.09 -0.24 -0.04 1.21 0.92 3h4eL1 ILE 2 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.60 3h4eL1 ILE 2 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 3h4eL1 VAL 3 H -0.04 0.65 0.26 -0.55 8.24 8.56 3h4eL1 VAL 3 HA -0.03 0.21 0.99 -0.75 4.13 4.54 3h4eL1 VAL 3 HB -0.04 0.05 0.01 -0.04 2.12 2.10 3h4eL1 VAL 3 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.57 3h4eL1 VAL 3 HG23 -0.05 -0.00 -0.21 -0.04 0.95 0.65 3h4eL1 GLN 4 H -0.02 0.15 0.14 -0.55 8.47 8.20 3h4eL1 GLN 4 HA -0.01 0.26 0.81 -0.75 4.36 4.67 3h4eL1 GLN 4 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 3h4eL1 GLN 4 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 3h4eL1 GLN 4 HG2 -0.01 -0.02 -0.26 -0.04 2.40 2.07 3h4eL1 GLN 4 HG3 -0.01 -0.01 -0.20 -0.04 2.39 2.13 3h4eL1 GLN 4 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3h4eL1 GLN 4 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 3h4eL1 ASN 5 H -0.01 0.58 0.21 -0.55 8.53 8.76 3h4eL1 ASN 5 HA -0.01 0.19 0.64 -0.75 4.76 4.82 3h4eL1 ASN 5 HB2 -0.01 -0.14 0.20 -0.04 2.88 2.90 3h4eL1 ASN 5 HB3 -0.01 0.11 0.05 -0.04 2.79 2.89 3h4eL1 ASN 5 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 3h4eL1 ASN 5 HD22 -0.00 0.07 -0.01 -0.04 7.74 7.75 3h4eL1 LEU 6 H -0.01 0.12 0.16 -0.55 8.37 8.10 3h4eL1 LEU 6 HA -0.01 0.22 0.58 -0.75 4.35 4.39 3h4eL1 GLN 7 H -0.01 0.03 0.01 -0.55 8.47 7.95 3h4eL1 GLN 7 HA -0.01 0.19 0.56 -0.75 4.36 4.35 3h4eL1 GLY 8 H -0.01 0.15 -0.91 -0.55 8.43 7.12 3h4eL1 GLY 8 HA2 -0.01 0.09 0.16 -0.51 4.01 3.74 3h4eL1 GLY 8 HA3 -0.01 0.11 0.34 -0.51 4.01 3.94 3h4eL1 GLN 9 H -0.01 -0.11 -0.36 -0.55 8.47 7.45 3h4eL1 GLN 9 HA -0.00 0.21 0.71 -0.75 4.36 4.52 3h4eL1 GLN 9 HB2 -0.00 -0.03 -0.16 -0.04 2.15 1.92 3h4eL1 GLN 9 HB3 -0.00 0.08 0.02 -0.04 2.02 2.07 3h4eL1 GLN 9 HG2 -0.00 0.19 -0.25 -0.04 2.40 2.29 3h4eL1 GLN 9 HG3 -0.00 -0.23 -0.17 -0.04 2.39 1.95 3h4eL1 GLN 9 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 3h4eL1 GLN 9 HE22 -0.00 -0.12 -0.02 -0.04 7.69 7.51 3h4eL1 MET 10 H -0.00 0.19 0.14 -0.55 8.47 8.25 3h4eL1 MET 10 HA -0.00 0.28 0.89 -0.75 4.52 4.93 3h4eL1 MET 10 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 3h4eL1 MET 10 HB3 0.00 0.02 -0.11 -0.04 2.03 1.91 3h4eL1 MET 10 HG2 -0.00 -0.03 -0.05 -0.04 2.63 2.51 3h4eL1 MET 10 HG3 0.00 0.06 -0.03 -0.04 2.56 2.55 3h4eL1 MET 10 HE3 -0.01 -0.00 -0.25 -0.04 2.10 1.80 3h4eL1 VAL 11 H -0.00 0.81 0.33 -0.55 8.24 8.82 3h4eL1 VAL 11 HA 0.02 0.16 0.89 -0.75 4.13 4.45 3h4eL1 VAL 11 HB 0.02 0.00 0.07 -0.04 2.12 2.17 3h4eL1 VAL 11 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.57 3h4eL1 VAL 11 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 3h4eL1 HIS 12 H 0.11 0.09 0.16 -0.55 8.41 8.22 3h4eL1 HIS 12 HA -0.01 0.25 0.82 -0.75 4.63 4.93 3h4eL1 HIS 12 HB2 -0.01 -0.04 0.09 -0.04 3.26 3.26 3h4eL1 HIS 12 HB3 -0.01 -0.05 0.08 -0.04 3.20 3.17 3h4eL1 HIS 12 HD2 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3h4eL1 HIS 12 HE1 -0.01 -0.08 -0.16 -0.04 7.75 7.46 3h4eL1 GLN 13 H -0.69 0.80 0.38 -0.55 8.47 8.41 3h4eL1 GLN 13 HA -0.10 0.04 0.82 -0.75 4.36 4.36 3h4eL1 GLN 13 HB2 -0.11 -0.02 -0.24 -0.04 2.15 1.74 3h4eL1 GLN 13 HB3 -0.16 0.06 -0.05 -0.04 2.02 1.82 3h4eL1 GLN 13 HG2 -0.07 0.11 -0.05 -0.04 2.40 2.34 3h4eL1 GLN 13 HG3 -0.05 -0.06 0.06 -0.04 2.39 2.30 3h4eL1 GLN 13 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 3h4eL1 GLN 13 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.58 3h4eL1 CYS 14 H -0.05 0.08 0.11 -0.55 8.50 8.09 3h4eL1 CYS 14 HA -0.01 0.00 0.52 -0.75 4.58 4.33 3h4eL1 CYS 14 HB2 -0.01 -0.04 0.10 -0.04 2.97 2.99 3h4eL1 CYS 14 HB3 0.01 0.15 -0.03 -0.04 2.97 3.05 3h4eL1 ILE 15 H -0.01 0.05 0.19 -0.55 8.25 7.92 3h4eL1 ILE 15 HA -0.05 0.09 0.52 -0.75 4.18 3.98 3h4eL1 ILE 15 HB -0.02 0.01 0.15 -0.04 1.89 1.99 3h4eL1 ILE 15 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.36 3h4eL1 ILE 15 HG13 -0.04 0.03 0.09 -0.04 1.21 1.24 3h4eL1 ILE 15 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 3h4eL1 ILE 15 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.80 3h4eL1 SER 16 H -0.03 0.11 0.19 -0.55 8.46 8.19 3h4eL1 SER 16 HA -0.01 0.24 0.53 -0.75 4.49 4.50 3h4eL1 SER 16 HB2 -0.01 0.02 0.12 -0.04 3.95 4.05 3h4eL1 SER 16 HB3 -0.02 0.15 0.12 -0.04 3.93 4.14 3h4eL1 PRO 17 HA 0.02 0.10 0.48 -0.51 4.44 4.53 3h4eL1 PRO 17 HB2 0.01 -0.00 0.06 -0.04 2.28 2.30 3h4eL1 PRO 17 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3h4eL1 PRO 17 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 3h4eL1 PRO 17 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 3h4eL1 PRO 17 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 3h4eL1 PRO 17 HD3 0.00 0.27 0.21 -0.04 3.65 4.10 3h4eL1 ARG 18 H 0.01 0.13 -0.16 -0.55 8.46 7.88 3h4eL1 ARG 18 HA 0.02 0.09 0.41 -0.75 4.34 4.10 3h4eL1 ARG 18 HB2 0.00 -0.04 0.09 -0.04 1.90 1.90 3h4eL1 ARG 18 HB3 0.01 0.07 -0.04 -0.04 1.80 1.79 3h4eL1 ARG 18 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 3h4eL1 ARG 18 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 3h4eL1 ARG 18 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 3h4eL1 ARG 18 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3h4eL1 THR 19 H 0.01 0.06 -0.19 -0.55 8.28 7.61 3h4eL1 THR 19 HA 0.03 0.05 0.39 -0.75 4.39 4.11 3h4eL1 THR 19 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 3h4eL1 THR 19 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 3h4eL1 LEU 20 H 0.04 0.51 -0.10 -0.55 8.37 8.27 3h4eL1 LEU 20 HA 0.13 0.04 0.37 -0.75 4.35 4.14 3h4eL1 LEU 20 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 3h4eL1 LEU 20 HB3 0.07 0.01 -0.04 -0.04 1.64 1.63 3h4eL1 LEU 20 HG 0.04 -0.01 -0.09 -0.04 1.64 1.54 3h4eL1 LEU 20 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 3h4eL1 LEU 20 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 3h4eL1 ASN 21 H 0.05 0.59 -0.15 -0.55 8.53 8.47 3h4eL1 ASN 21 HA 0.03 0.02 0.42 -0.75 4.76 4.48 3h4eL1 ASN 21 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 3h4eL1 ASN 21 HB3 0.02 0.05 0.13 -0.04 2.79 2.96 3h4eL1 ASN 21 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 3h4eL1 ASN 21 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 3h4eL1 ALA 22 H 0.06 0.68 -0.04 -0.55 8.40 8.56 3h4eL1 ALA 22 HA 0.04 -0.03 0.37 -0.75 4.34 3.95 3h4eL1 ALA 22 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 3h4eL1 TRP 23 H 0.26 0.58 -0.14 -0.55 7.97 8.12 3h4eL1 TRP 23 HA 0.02 -0.00 0.36 -0.75 4.62 4.24 3h4eL1 TRP 23 HB2 0.02 -0.02 0.06 -0.04 3.23 3.25 3h4eL1 TRP 23 HB3 0.02 0.12 0.14 -0.04 3.23 3.47 3h4eL1 TRP 23 HD1 0.06 0.03 -0.01 -0.04 7.22 7.26 3h4eL1 TRP 23 HE1 0.08 0.24 -0.14 -0.04 10.20 10.35 3h4eL1 TRP 23 HE3 0.08 -0.02 -0.04 -0.04 7.59 7.57 3h4eL1 TRP 23 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 3h4eL1 TRP 23 HZ3 0.13 0.07 -0.02 -0.04 7.13 7.27 3h4eL1 TRP 23 HH2 -0.05 0.01 -0.07 -0.04 7.19 7.04 3h4eL1 VAL 24 H 0.06 0.53 -0.03 -0.55 8.24 8.25 3h4eL1 VAL 24 HA -0.40 0.02 0.47 -0.75 4.13 3.47 3h4eL1 VAL 24 HB -0.02 0.10 0.17 -0.04 2.12 2.33 3h4eL1 VAL 24 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.73 3h4eL1 VAL 24 HG23 0.03 0.02 -0.01 -0.04 0.95 0.94 3h4eL1 LYS 25 H -0.08 0.55 -0.26 -0.55 8.42 8.07 3h4eL1 LYS 25 HA -0.10 -0.00 0.36 -0.75 4.32 3.83 3h4eL1 LYS 25 HB2 -0.04 0.12 0.14 -0.04 1.87 2.05 3h4eL1 LYS 25 HB3 -0.05 -0.07 -0.01 -0.04 1.79 1.62 3h4eL1 LYS 25 HG2 -0.02 0.22 0.03 -0.04 1.46 1.65 3h4eL1 LYS 25 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.32 3h4eL1 LYS 25 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 3h4eL1 LYS 25 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 3h4eL1 LYS 25 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3h4eL1 LYS 25 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 3h4eL1 VAL 26 H -0.13 0.59 -0.01 -0.55 8.24 8.13 3h4eL1 VAL 26 HA -0.10 -0.03 0.41 -0.75 4.13 3.65 3h4eL1 VAL 26 HB -0.14 0.18 0.19 -0.04 2.12 2.30 3h4eL1 VAL 26 HG13 -0.11 -0.01 -0.21 -0.04 0.97 0.61 3h4eL1 VAL 26 HG23 0.03 -0.01 0.02 -0.04 0.95 0.96 3h4eL1 VAL 27 H -0.62 0.50 -0.19 -0.55 8.24 7.39 3h4eL1 VAL 27 HA -0.54 0.13 0.49 -0.75 4.13 3.46 3h4eL1 VAL 27 HB -0.56 0.11 0.14 -0.04 2.12 1.76 3h4eL1 VAL 27 HG13 -0.45 -0.02 -0.11 -0.04 0.97 0.35 3h4eL1 VAL 27 HG23 -1.28 0.05 0.02 -0.04 0.95 -0.31 3h4eL1 GLU 28 H -0.22 0.49 -0.08 -0.55 8.60 8.24 3h4eL1 GLU 28 HA -0.05 -0.05 0.46 -0.75 4.29 3.90 3h4eL1 GLU 28 HB2 -0.09 0.11 0.21 -0.04 2.09 2.28 3h4eL1 GLU 28 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.88 3h4eL1 GLU 28 HG2 -0.05 -0.11 0.09 -0.04 2.34 2.23 3h4eL1 GLU 28 HG3 -0.10 0.17 0.13 -0.04 2.34 2.50 3h4eL1 GLU 29 H -0.12 0.53 -0.20 -0.55 8.60 8.26 3h4eL1 GLU 29 HA -0.05 0.10 0.61 -0.75 4.29 4.20 3h4eL1 GLU 29 HB2 -0.07 0.07 0.08 -0.04 2.09 2.14 3h4eL1 GLU 29 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.86 3h4eL1 GLU 29 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 3h4eL1 GLU 29 HG3 -0.05 -0.03 -0.06 -0.04 2.34 2.16 3h4eL1 LYS 30 H -0.14 0.52 0.02 -0.55 8.42 8.26 3h4eL1 LYS 30 HA -0.05 0.17 0.90 -0.75 4.32 4.58 3h4eL1 LYS 30 HB2 -0.11 0.17 -0.01 -0.04 1.87 1.88 3h4eL1 LYS 30 HB3 -0.05 -0.15 0.07 -0.04 1.79 1.63 3h4eL1 LYS 30 HG2 -0.06 -0.05 -0.22 -0.04 1.46 1.10 3h4eL1 LYS 30 HG3 -0.04 -0.05 -0.07 -0.04 1.46 1.27 3h4eL1 LYS 30 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.56 3h4eL1 LYS 30 HD3 -0.02 0.12 -0.14 -0.04 1.68 1.59 3h4eL1 LYS 30 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 3h4eL1 LYS 30 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 3h4eL1 ALA 31 H -0.18 0.33 -0.07 -0.55 8.40 7.92 3h4eL1 ALA 31 HA -0.56 0.13 0.40 -0.75 4.34 3.55 3h4eL1 ALA 31 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 3h4eL1 PHE 32 H 0.06 0.11 0.17 -0.55 8.34 8.13 3h4eL1 PHE 32 HA -0.09 0.23 0.94 -0.75 4.62 4.95 3h4eL1 PHE 32 HB2 -0.04 0.01 0.06 -0.04 3.15 3.13 3h4eL1 PHE 32 HB3 -0.14 0.02 0.08 -0.04 3.06 2.98 3h4eL1 PHE 32 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 3h4eL1 PHE 32 HE2 -0.18 -0.05 -0.06 -0.04 7.38 7.05 3h4eL1 PHE 32 HZ -0.15 0.00 -0.09 -0.04 7.32 7.04 3h4eL1 SER 33 H -0.00 0.57 0.00 -0.55 8.46 8.49 3h4eL1 SER 33 HA 0.06 0.14 0.62 -0.75 4.49 4.55 3h4eL1 SER 33 HB2 0.01 0.13 0.18 -0.04 3.95 4.23 3h4eL1 SER 33 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 3h4eL1 PRO 34 HA 0.05 0.14 0.28 -0.51 4.44 4.40 3h4eL1 PRO 34 HB2 0.03 -0.04 -0.09 -0.04 2.28 2.14 3h4eL1 PRO 34 HB3 0.03 0.08 -0.06 -0.04 2.02 2.03 3h4eL1 PRO 34 HG2 0.03 0.03 -0.01 -0.04 2.03 2.04 3h4eL1 PRO 34 HG3 0.03 0.13 0.04 -0.04 2.03 2.19 3h4eL1 PRO 34 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 3h4eL1 PRO 34 HD3 0.04 0.22 0.29 -0.04 3.65 4.17 3h4eL1 GLU 35 H 0.03 0.13 -0.36 -0.55 8.60 7.85 3h4eL1 GLU 35 HA 0.04 0.09 0.36 -0.75 4.29 4.02 3h4eL1 GLU 35 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 3h4eL1 GLU 35 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 3h4eL1 GLU 35 HG2 0.03 0.07 -0.38 -0.04 2.34 2.02 3h4eL1 GLU 35 HG3 0.02 -0.00 -0.10 -0.04 2.34 2.22 3h4eL1 VAL 36 H 0.05 0.58 -0.45 -0.55 8.24 7.88 3h4eL1 VAL 36 HA 0.11 0.00 0.37 -0.75 4.13 3.85 3h4eL1 VAL 36 HB 0.06 0.23 -0.03 -0.04 2.12 2.34 3h4eL1 VAL 36 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.90 3h4eL1 VAL 36 HG23 -0.08 0.04 -0.15 -0.04 0.95 0.72 3h4eL1 ILE 37 H 0.10 0.44 -0.36 -0.55 8.25 7.88 3h4eL1 ILE 37 HA 0.17 0.06 0.44 -0.75 4.18 4.09 3h4eL1 ILE 37 HB 0.07 0.18 0.11 -0.04 1.89 2.21 3h4eL1 ILE 37 HG12 0.06 -0.06 -0.09 -0.04 1.49 1.36 3h4eL1 ILE 37 HG13 0.09 0.01 -0.09 -0.04 1.21 1.18 3h4eL1 ILE 37 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.82 3h4eL1 ILE 37 HD13 0.03 0.04 -0.13 -0.04 0.88 0.77 3h4eL1 PRO 38 HA 0.05 0.05 0.51 -0.51 4.44 4.54 3h4eL1 PRO 38 HB2 0.04 0.08 -0.06 -0.04 2.28 2.30 3h4eL1 PRO 38 HB3 0.03 -0.00 0.06 -0.04 2.02 2.06 3h4eL1 PRO 38 HG2 0.04 0.01 0.04 -0.04 2.03 2.07 3h4eL1 PRO 38 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 3h4eL1 PRO 38 HD2 0.07 0.09 -0.07 -0.04 3.68 3.73 3h4eL1 PRO 38 HD3 0.06 0.22 0.13 -0.04 3.65 4.02 3h4eL1 MET 39 H 0.12 0.33 -0.60 -0.55 8.47 7.77 3h4eL1 MET 39 HA 0.06 0.02 0.40 -0.75 4.52 4.25 3h4eL1 MET 39 HB2 0.10 0.03 0.03 -0.04 2.15 2.26 3h4eL1 MET 39 HB3 0.20 0.15 0.07 -0.04 2.03 2.42 3h4eL1 MET 39 HG2 0.14 0.01 -0.05 -0.04 2.63 2.68 3h4eL1 MET 39 HG3 0.23 -0.01 -0.20 -0.04 2.56 2.53 3h4eL1 MET 39 HE3 0.04 0.00 -0.04 -0.04 2.10 2.06 3h4eL1 PHE 40 H 0.29 0.52 -0.07 -0.55 8.34 8.54 3h4eL1 PHE 40 HA -0.29 0.01 0.42 -0.75 4.62 4.00 3h4eL1 PHE 40 HB2 -0.16 0.06 0.09 -0.04 3.15 3.09 3h4eL1 PHE 40 HB3 -0.08 0.09 0.16 -0.04 3.06 3.19 3h4eL1 PHE 40 HD2 -1.33 0.02 -0.13 -0.04 7.28 5.79 3h4eL1 PHE 40 HE2 -0.50 -0.01 -0.10 -0.04 7.38 6.73 3h4eL1 PHE 40 HZ -0.34 -0.03 -0.07 -0.04 7.32 6.84 3h4eL1 SER 41 H 0.09 0.57 -0.20 -0.55 8.46 8.37 3h4eL1 SER 41 HA -0.21 0.01 0.27 -0.75 4.49 3.80 3h4eL1 SER 41 HB2 0.05 0.04 0.06 -0.04 3.95 4.06 3h4eL1 SER 41 HB3 -0.00 0.09 0.09 -0.04 3.93 4.06 3h4eL1 ALA 42 H -0.06 0.39 -0.36 -0.55 8.40 7.82 3h4eL1 ALA 42 HA -0.09 0.03 0.44 -0.75 4.34 3.96 3h4eL1 ALA 42 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3h4eL1 LEU 43 H -0.13 0.64 -0.04 -0.55 8.37 8.30 3h4eL1 LEU 43 HA -0.09 -0.01 0.45 -0.75 4.35 3.94 3h4eL1 LEU 43 HB2 -0.21 0.12 0.08 -0.04 1.64 1.59 3h4eL1 LEU 43 HB3 -0.09 -0.08 0.07 -0.04 1.64 1.50 3h4eL1 LEU 43 HG 0.05 0.17 0.05 -0.04 1.64 1.86 3h4eL1 LEU 43 HD13 0.28 -0.01 -0.12 -0.04 0.93 1.04 3h4eL1 LEU 43 HD23 0.02 -0.03 0.01 -0.04 0.89 0.84 3h4eL1 SER 44 H -0.38 0.33 -0.76 -0.55 8.46 7.11 3h4eL1 SER 44 HA -0.31 0.12 0.76 -0.75 4.49 4.31 3h4eL1 SER 44 HB2 -0.47 -0.15 0.09 -0.04 3.95 3.37 3h4eL1 SER 44 HB3 -0.95 -0.00 -0.07 -0.04 3.93 2.87 3h4eL1 CYS 45 H -0.17 0.40 -0.37 -0.55 8.50 7.81 3h4eL1 CYS 45 HA -0.12 -0.02 0.50 -0.75 4.58 4.18 3h4eL1 CYS 45 HB2 -0.09 0.07 0.19 -0.04 2.97 3.10 3h4eL1 CYS 45 HB3 -0.09 0.03 0.15 -0.04 2.97 3.02 3h4eL1 GLY 46 H -0.09 0.12 0.23 -0.55 8.43 8.14 3h4eL1 GLY 46 HA2 -0.06 0.00 0.37 -0.51 4.01 3.82 3h4eL1 GLY 46 HA3 -0.06 0.13 0.47 -0.51 4.01 4.03 3h4eL1 ALA 47 H -0.12 0.49 -0.19 -0.55 8.40 8.04 3h4eL1 ALA 47 HA -0.07 -0.02 0.31 -0.75 4.34 3.80 3h4eL1 ALA 47 HB3 -0.14 0.00 0.02 -0.04 1.41 1.24 3h4eL1 THR 48 H -0.00 0.07 0.21 -0.55 8.28 8.01 3h4eL1 THR 48 HA 0.02 0.21 0.77 -0.75 4.39 4.63 3h4eL1 THR 48 HB 0.06 0.01 0.14 -0.04 4.32 4.49 3h4eL1 THR 48 HG23 0.12 0.05 -0.02 -0.04 1.22 1.33 3h4eL1 PRO 49 HA 0.26 0.14 0.47 -0.51 4.44 4.80 3h4eL1 PRO 49 HB2 -0.01 -0.07 -0.05 -0.04 2.28 2.11 3h4eL1 PRO 49 HB3 -0.14 0.25 -0.07 -0.04 2.02 2.01 3h4eL1 PRO 49 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 3h4eL1 PRO 49 HG3 -0.08 0.24 -0.07 -0.04 2.03 2.08 3h4eL1 PRO 49 HD2 0.04 0.04 0.19 -0.04 3.68 3.91 3h4eL1 PRO 49 HD3 0.01 0.11 0.08 -0.04 3.65 3.81 3h4eL1 GLN 50 H 0.05 0.07 -0.22 -0.55 8.47 7.83 3h4eL1 GLN 50 HA 0.06 0.18 0.45 -0.75 4.36 4.29 3h4eL1 GLN 50 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 3h4eL1 GLN 50 HB3 0.05 -0.08 0.06 -0.04 2.02 2.02 3h4eL1 GLN 50 HG2 0.05 0.02 -0.32 -0.04 2.40 2.11 3h4eL1 GLN 50 HG3 0.04 0.07 0.01 -0.04 2.39 2.46 3h4eL1 GLN 50 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 3h4eL1 GLN 50 HE22 0.09 0.00 -0.04 -0.04 7.69 7.70 3h4eL1 ASP 51 H 0.05 0.02 -0.17 -0.55 8.40 7.74 3h4eL1 ASP 51 HA 0.02 0.05 0.44 -0.75 4.63 4.38 3h4eL1 ASP 51 HB2 -0.03 0.07 0.18 -0.04 2.71 2.88 3h4eL1 ASP 51 HB3 -0.05 0.08 0.04 -0.04 2.70 2.73 3h4eL1 LEU 52 H 0.02 0.48 -0.28 -0.55 8.37 8.05 3h4eL1 LEU 52 HA -0.07 0.03 0.35 -0.75 4.35 3.91 3h4eL1 LEU 52 HB2 0.08 0.12 0.11 -0.04 1.64 1.91 3h4eL1 LEU 52 HB3 -0.18 -0.01 -0.05 -0.04 1.64 1.36 3h4eL1 LEU 52 HG -0.07 0.05 -0.09 -0.04 1.64 1.48 3h4eL1 LEU 52 HD13 -0.12 -0.00 -0.13 -0.04 0.93 0.64 3h4eL1 LEU 52 HD23 -0.19 0.00 -0.05 -0.04 0.89 0.61 3h4eL1 ASN 53 H 0.13 0.53 -0.10 -0.55 8.53 8.55 3h4eL1 ASN 53 HA 0.12 0.02 0.45 -0.75 4.76 4.59 3h4eL1 ASN 53 HB2 0.10 0.06 0.16 -0.04 2.88 3.15 3h4eL1 ASN 53 HB3 0.10 -0.05 0.01 -0.04 2.79 2.81 3h4eL1 ASN 53 HD21 0.06 0.49 0.08 -0.04 7.03 7.61 3h4eL1 ASN 53 HD22 0.07 -0.10 -0.04 -0.04 7.74 7.63 3h4eL1 THR 54 H 0.06 0.46 -0.29 -0.55 8.28 7.96 3h4eL1 THR 54 HA 0.07 -0.00 0.37 -0.75 4.39 4.08 3h4eL1 THR 54 HB 0.04 0.17 0.22 -0.04 4.32 4.71 3h4eL1 THR 54 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 3h4eL1 MET 55 H 0.03 0.55 -0.08 -0.55 8.47 8.42 3h4eL1 MET 55 HA 0.20 -0.01 0.33 -0.75 4.52 4.29 3h4eL1 MET 55 HB2 -0.11 0.10 0.11 -0.04 2.15 2.21 3h4eL1 MET 55 HB3 -0.57 -0.04 -0.03 -0.04 2.03 1.35 3h4eL1 MET 55 HG2 -0.09 -0.06 -0.04 -0.04 2.63 2.40 3h4eL1 MET 55 HG3 -0.08 0.14 0.04 -0.04 2.56 2.61 3h4eL1 MET 55 HE3 -0.69 -0.01 -0.16 -0.04 2.10 1.20 3h4eL1 LEU 56 H 0.12 0.46 -0.23 -0.55 8.37 8.16 3h4eL1 LEU 56 HA 0.32 0.03 0.44 -0.75 4.35 4.39 3h4eL1 LEU 56 HB2 0.10 0.07 0.15 -0.04 1.64 1.93 3h4eL1 LEU 56 HB3 0.11 -0.04 0.01 -0.04 1.64 1.67 3h4eL1 LEU 56 HG 0.04 0.20 0.03 -0.04 1.64 1.87 3h4eL1 LEU 56 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 3h4eL1 LEU 56 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 3h4eL1 ASN 57 H 0.13 0.67 0.00 -0.55 8.53 8.78 3h4eL1 ASN 57 HA 0.10 0.05 0.36 -0.75 4.76 4.52 3h4eL1 ASN 57 HB2 0.09 0.04 0.08 -0.04 2.88 3.05 3h4eL1 ASN 57 HB3 0.07 -0.07 0.08 -0.04 2.79 2.83 3h4eL1 ASN 57 HD21 0.08 -0.07 -0.01 -0.04 7.03 6.98 3h4eL1 ASN 57 HD22 0.07 -0.06 -0.08 -0.04 7.74 7.63 3h4eL1 THR 58 H 0.17 0.36 -0.47 -0.55 8.28 7.80 3h4eL1 THR 58 HA 0.08 0.05 0.53 -0.75 4.39 4.30 3h4eL1 THR 58 HB 0.09 -0.11 0.09 -0.04 4.32 4.36 3h4eL1 THR 58 HG23 0.09 0.01 -0.01 -0.04 1.22 1.28 3h4eL1 VAL 59 H 0.15 0.42 -0.40 -0.55 8.24 7.87 3h4eL1 VAL 59 HA -0.00 -0.06 0.59 -0.75 4.13 3.90 3h4eL1 VAL 59 HB 0.13 0.16 0.11 -0.04 2.12 2.48 3h4eL1 VAL 59 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.79 3h4eL1 VAL 59 HG23 0.11 0.02 0.05 -0.04 0.95 1.08 3h4eL1 GLY 60 H 0.01 -0.00 0.17 -0.55 8.43 8.07 3h4eL1 GLY 60 HA2 0.03 0.18 0.46 -0.51 4.01 4.17 3h4eL1 GLY 60 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 3h4eL1 GLY 61 H 0.02 0.00 0.05 -0.55 8.43 7.96 3h4eL1 GLY 61 HA2 -0.04 0.15 0.64 -0.51 4.01 4.26 3h4eL1 GLY 61 HA3 -0.14 0.00 0.38 -0.51 4.01 3.74 3h4eL1 HIS 62 H -0.31 0.15 0.14 -0.55 8.41 7.85 3h4eL1 HIS 62 HA 0.16 -0.01 0.36 -0.75 4.63 4.39 3h4eL1 HIS 62 HB2 0.18 0.19 -0.21 -0.04 3.26 3.39 3h4eL1 HIS 62 HB3 0.42 -0.05 0.15 -0.04 3.20 3.67 3h4eL1 HIS 62 HD2 -0.07 -0.03 -0.20 -0.04 6.97 6.63 3h4eL1 HIS 62 HE1 0.07 0.04 0.04 -0.04 7.75 7.85 3h4eL1 GLN 63 H 0.07 0.09 -0.32 -0.55 8.47 7.76 3h4eL1 GLN 63 HA 0.10 0.18 0.32 -0.75 4.36 4.20 3h4eL1 GLN 63 HB2 0.04 -0.07 0.03 -0.04 2.15 2.11 3h4eL1 GLN 63 HB3 0.05 0.00 0.00 -0.04 2.02 2.03 3h4eL1 GLN 63 HG2 0.04 0.05 -0.05 -0.04 2.40 2.40 3h4eL1 GLN 63 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 3h4eL1 GLN 63 HE21 0.09 0.07 -0.17 -0.04 6.97 6.91 3h4eL1 GLN 63 HE22 0.08 0.41 -0.37 -0.04 7.69 7.77 3h4eL1 ALA 64 H 0.10 0.05 -0.23 -0.55 8.40 7.77 3h4eL1 ALA 64 HA 0.06 0.10 0.52 -0.75 4.34 4.27 3h4eL1 ALA 64 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 3h4eL1 ALA 65 H 0.17 0.09 -0.13 -0.55 8.40 7.99 3h4eL1 ALA 65 HA -0.14 0.04 0.43 -0.75 4.34 3.92 3h4eL1 ALA 65 HB3 -0.29 0.06 0.08 -0.04 1.41 1.22 3h4eL1 MET 66 H 0.10 0.49 -0.18 -0.55 8.47 8.34 3h4eL1 MET 66 HA 0.05 0.03 0.33 -0.75 4.52 4.18 3h4eL1 MET 66 HB2 0.09 0.01 0.08 -0.04 2.15 2.28 3h4eL1 MET 66 HB3 0.08 -0.03 -0.03 -0.04 2.03 2.01 3h4eL1 MET 66 HG2 0.17 0.12 -0.12 -0.04 2.63 2.75 3h4eL1 MET 66 HG3 0.12 0.13 -0.08 -0.04 2.56 2.69 3h4eL1 MET 66 HE3 0.27 -0.01 -0.13 -0.04 2.10 2.19 3h4eL1 GLN 67 H 0.04 0.46 -0.34 -0.55 8.47 8.08 3h4eL1 GLN 67 HA 0.03 0.04 0.55 -0.75 4.36 4.22 3h4eL1 GLN 67 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 3h4eL1 GLN 67 HB3 0.03 0.07 0.17 -0.04 2.02 2.25 3h4eL1 GLN 67 HG2 0.02 -0.02 0.01 -0.04 2.40 2.36 3h4eL1 GLN 67 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 3h4eL1 GLN 67 HE21 0.02 0.00 0.02 -0.04 6.97 6.97 3h4eL1 GLN 67 HE22 0.02 -0.03 0.03 -0.04 7.69 7.66 3h4eL1 MET 68 H -0.01 0.56 0.01 -0.55 8.47 8.48 3h4eL1 MET 68 HA -0.01 0.00 0.52 -0.75 4.52 4.28 3h4eL1 MET 68 HB2 -0.08 0.13 0.18 -0.04 2.15 2.34 3h4eL1 MET 68 HB3 -0.06 -0.02 -0.01 -0.04 2.03 1.90 3h4eL1 MET 68 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.57 3h4eL1 MET 68 HG3 -0.00 0.06 0.03 -0.04 2.56 2.61 3h4eL1 MET 68 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.95 3h4eL1 LEU 69 H -0.04 0.58 -0.22 -0.55 8.37 8.14 3h4eL1 LEU 69 HA -0.04 -0.02 0.34 -0.75 4.35 3.88 3h4eL1 LEU 69 HB2 -0.07 0.09 0.06 -0.04 1.64 1.69 3h4eL1 LEU 69 HB3 0.00 0.16 0.10 -0.04 1.64 1.86 3h4eL1 LEU 69 HG -0.00 -0.04 -0.14 -0.04 1.64 1.42 3h4eL1 LEU 69 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.84 3h4eL1 LEU 69 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 3h4eL1 LYS 70 H 0.02 0.43 -0.28 -0.55 8.42 8.03 3h4eL1 LYS 70 HA 0.06 -0.01 0.45 -0.75 4.32 4.06 3h4eL1 LYS 70 HB2 0.04 0.11 0.16 -0.04 1.87 2.14 3h4eL1 LYS 70 HB3 0.03 0.18 0.19 -0.04 1.79 2.14 3h4eL1 LYS 70 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.31 3h4eL1 LYS 70 HG3 0.05 -0.08 0.04 -0.04 1.46 1.43 3h4eL1 LYS 70 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 3h4eL1 LYS 70 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.63 3h4eL1 LYS 70 HE2 0.07 -0.03 0.01 -0.04 2.99 2.99 3h4eL1 LYS 70 HE3 0.05 0.12 0.02 -0.04 2.99 3.13 3h4eL1 GLU 71 H 0.01 0.47 -0.17 -0.55 8.60 8.36 3h4eL1 GLU 71 HA -0.00 -0.03 0.47 -0.75 4.29 3.98 3h4eL1 GLU 71 HB2 -0.01 0.18 0.23 -0.04 2.09 2.46 3h4eL1 GLU 71 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 3h4eL1 GLU 71 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 3h4eL1 GLU 71 HG3 0.00 0.11 0.08 -0.04 2.34 2.49 3h4eL1 THR 72 H -0.01 0.65 -0.05 -0.55 8.28 8.32 3h4eL1 THR 72 HA -0.04 -0.02 0.39 -0.75 4.39 3.97 3h4eL1 THR 72 HB -0.01 0.15 0.18 -0.04 4.32 4.60 3h4eL1 THR 72 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 3h4eL1 ILE 73 H 0.04 0.59 -0.20 -0.55 8.25 8.13 3h4eL1 ILE 73 HA 0.12 -0.02 0.36 -0.75 4.18 3.88 3h4eL1 ILE 73 HB 0.13 0.17 0.18 -0.04 1.89 2.33 3h4eL1 ILE 73 HG12 0.39 -0.08 -0.05 -0.04 1.49 1.71 3h4eL1 ILE 73 HG13 0.13 0.06 -0.01 -0.04 1.21 1.35 3h4eL1 ILE 73 HG23 0.31 -0.03 -0.14 -0.04 0.93 1.03 3h4eL1 ILE 73 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.90 3h4eL1 ASN 74 H 0.01 0.59 -0.10 -0.55 8.53 8.48 3h4eL1 ASN 74 HA -0.03 -0.06 0.48 -0.75 4.76 4.39 3h4eL1 ASN 74 HB2 -0.01 0.19 0.21 -0.04 2.88 3.22 3h4eL1 ASN 74 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 3h4eL1 ASN 74 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3h4eL1 ASN 74 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 3h4eL1 GLU 75 H -0.07 0.63 -0.09 -0.55 8.60 8.52 3h4eL1 GLU 75 HA -0.08 -0.02 0.46 -0.75 4.29 3.89 3h4eL1 GLU 75 HB2 -0.09 0.21 0.22 -0.04 2.09 2.38 3h4eL1 GLU 75 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 3h4eL1 GLU 75 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.23 3h4eL1 GLU 75 HG3 -0.05 0.06 0.05 -0.04 2.34 2.37 3h4eL1 GLU 76 H -0.27 0.61 -0.07 -0.55 8.60 8.33 3h4eL1 GLU 76 HA -0.46 0.01 0.36 -0.75 4.29 3.44 3h4eL1 GLU 76 HB2 -0.88 0.12 0.15 -0.04 2.09 1.44 3h4eL1 GLU 76 HB3 -2.22 -0.05 0.02 -0.04 1.99 -0.29 3h4eL1 GLU 76 HG2 -0.23 0.20 0.09 -0.04 2.34 2.35 3h4eL1 GLU 76 HG3 -0.23 -0.03 0.04 -0.04 2.34 2.07 3h4eL1 ALA 77 H -0.45 0.58 -0.21 -0.55 8.40 7.77 3h4eL1 ALA 77 HA -0.43 0.01 0.50 -0.75 4.34 3.67 3h4eL1 ALA 77 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 3h4eL1 ALA 78 H -0.13 0.70 -0.05 -0.55 8.40 8.37 3h4eL1 ALA 78 HA 0.01 -0.05 0.50 -0.75 4.34 4.05 3h4eL1 ALA 78 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 3h4eL1 GLU 79 H -0.12 0.63 -0.10 -0.55 8.60 8.47 3h4eL1 GLU 79 HA -0.03 0.01 0.43 -0.75 4.29 3.95 3h4eL1 GLU 79 HB2 -0.08 0.01 0.08 -0.04 2.09 2.06 3h4eL1 GLU 79 HB3 -0.13 0.12 0.13 -0.04 1.99 2.07 3h4eL1 GLU 79 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3h4eL1 GLU 79 HG3 0.01 0.01 -0.21 -0.04 2.34 2.10 3h4eL1 TRP 80 H 0.08 0.48 -0.24 -0.55 7.97 7.75 3h4eL1 TRP 80 HA 0.15 0.04 0.45 -0.75 4.62 4.50 3h4eL1 TRP 80 HB2 0.16 0.03 0.10 -0.04 3.23 3.48 3h4eL1 TRP 80 HB3 0.01 0.07 0.22 -0.04 3.23 3.49 3h4eL1 TRP 80 HD1 0.01 -0.15 -0.37 -0.04 7.22 6.67 3h4eL1 TRP 80 HE1 -0.25 0.37 -0.27 -0.04 10.20 10.01 3h4eL1 TRP 80 HE3 0.33 0.01 -0.04 -0.04 7.59 7.86 3h4eL1 TRP 80 HZ2 -0.44 0.04 -0.07 -0.04 7.44 6.92 3h4eL1 TRP 80 HZ3 0.09 -0.01 -0.05 -0.04 7.13 7.11 3h4eL1 TRP 80 HH2 -0.17 -0.01 -0.06 -0.04 7.19 6.91 3h4eL1 ASP 81 H 0.21 0.46 -0.13 -0.55 8.40 8.38 3h4eL1 ASP 81 HA 0.13 0.06 0.44 -0.75 4.63 4.50 3h4eL1 ASP 81 HB2 0.07 0.14 0.24 -0.04 2.71 3.12 3h4eL1 ASP 81 HB3 0.06 -0.00 0.05 -0.04 2.70 2.77 3h4eL1 ARG 82 H 0.01 0.46 -0.19 -0.55 8.46 8.18 3h4eL1 ARG 82 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 3h4eL1 ARG 82 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 3h4eL1 ARG 82 HB3 -0.05 0.14 0.13 -0.04 1.80 1.99 3h4eL1 ARG 82 HG2 -0.06 -0.00 -0.05 -0.04 1.67 1.52 3h4eL1 ARG 82 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 3h4eL1 ARG 82 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.10 3h4eL1 ARG 82 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 3h4eL1 LEU 83 H -0.11 0.42 -0.28 -0.55 8.37 7.85 3h4eL1 LEU 83 HA -0.24 0.06 0.54 -0.75 4.35 3.96 3h4eL1 LEU 83 HB2 -0.38 0.08 0.09 -0.04 1.64 1.39 3h4eL1 LEU 83 HB3 -0.48 -0.08 0.18 -0.04 1.64 1.23 3h4eL1 LEU 83 HG -0.10 0.17 0.06 -0.04 1.64 1.74 3h4eL1 LEU 83 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 3h4eL1 LEU 83 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 3h4eL1 HIS 84 H -0.14 0.43 -0.72 -0.55 8.41 7.43 3h4eL1 HIS 84 HA -0.20 0.12 0.55 -0.75 4.63 4.34 3h4eL1 HIS 84 HB2 -0.42 0.03 0.01 -0.04 3.26 2.85 3h4eL1 HIS 84 HB3 -0.23 -0.07 0.12 -0.04 3.20 2.98 3h4eL1 HIS 84 HD2 -0.32 -0.07 0.04 -0.04 6.97 6.58 3h4eL1 HIS 84 HE1 -1.20 -0.08 -0.04 -0.04 7.75 6.38 3h4eL1 PRO 99 HA -0.20 -0.17 0.25 -0.51 4.44 3.82 3h4eL1 PRO 99 HB2 -0.73 0.02 -0.13 -0.04 2.28 1.40 3h4eL1 PRO 99 HB3 -1.96 -0.05 -0.00 -0.04 2.02 -0.03 3h4eL1 PRO 99 HG2 -0.16 0.03 0.04 -0.04 2.03 1.91 3h4eL1 PRO 99 HG3 -0.79 -0.01 0.00 -0.04 2.03 1.19 3h4eL1 PRO 99 HD2 -0.11 0.04 0.08 -0.04 3.68 3.65 3h4eL1 PRO 99 HD3 -0.46 -0.01 0.05 -0.04 3.65 3.19 3h4eL1 ARG 100 H -0.00 0.02 0.10 -0.55 8.46 8.02 3h4eL1 ARG 100 HA 0.20 0.33 0.67 -0.75 4.34 4.79 3h4eL1 GLY 101 H 0.20 0.25 0.13 -0.55 8.43 8.46 3h4eL1 GLY 101 HA2 -0.02 0.16 0.41 -0.51 4.01 4.05 3h4eL1 GLY 101 HA3 0.13 0.19 0.38 -0.51 4.01 4.20 3h4eL1 SER 102 H 0.03 0.14 -0.13 -0.55 8.46 7.96 3h4eL1 SER 102 HA -0.02 0.15 0.33 -0.75 4.49 4.21 3h4eL1 SER 102 HB2 0.00 0.02 0.00 -0.04 3.95 3.93 3h4eL1 SER 102 HB3 0.02 0.09 0.03 -0.04 3.93 4.02 3h4eL1 ASP 103 H -0.07 0.17 -0.71 -0.55 8.40 7.25 3h4eL1 ASP 103 HA -0.01 -0.04 0.46 -0.75 4.63 4.29 3h4eL1 ASP 103 HB2 -0.21 0.25 0.05 -0.04 2.71 2.76 3h4eL1 ASP 103 HB3 -0.15 0.05 -0.06 -0.04 2.70 2.49 3h4eL1 ILE 104 H -0.34 0.45 -0.15 -0.55 8.25 7.66 3h4eL1 ILE 104 HA -0.47 0.03 0.49 -0.75 4.18 3.48 3h4eL1 ILE 104 HB -0.58 0.15 0.13 -0.04 1.89 1.55 3h4eL1 ILE 104 HG12 -0.80 -0.08 0.00 -0.04 1.49 0.57 3h4eL1 ILE 104 HG13 -0.75 -0.02 -0.07 -0.04 1.21 0.33 3h4eL1 ILE 104 HG23 -1.14 0.02 -0.09 -0.04 0.93 -0.32 3h4eL1 ILE 104 HD13 -1.73 0.01 -0.11 -0.04 0.88 -0.99 3h4eL1 ALA 105 H -0.30 0.26 -0.26 -0.55 8.40 7.55 3h4eL1 ALA 105 HA -2.04 0.15 0.50 -0.75 4.34 2.19 3h4eL1 ALA 105 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.26 3h4eL1 GLY 106 H -0.23 0.19 -0.77 -0.55 8.43 7.07 3h4eL1 GLY 106 HA2 -0.05 0.01 0.19 -0.51 4.01 3.65 3h4eL1 GLY 106 HA3 -0.07 0.05 0.06 -0.51 4.01 3.54 3h4eL1 THR 107 H -0.08 0.27 -0.25 -0.55 8.28 7.67 3h4eL1 THR 107 HA 0.00 0.16 0.52 -0.75 4.39 4.32 3h4eL1 THR 107 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 3h4eL1 THR 107 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.04 3h4eL1 THR 108 H -0.00 0.24 -0.08 -0.55 8.28 7.89 3h4eL1 THR 108 HA 0.02 0.30 0.91 -0.75 4.39 4.86 3h4eL1 THR 108 HB 0.04 0.02 0.10 -0.04 4.32 4.43 3h4eL1 THR 108 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 3h4eL1 SER 109 H 0.03 0.18 -0.23 -0.55 8.46 7.89 3h4eL1 SER 109 HA 0.08 0.19 0.93 -0.75 4.49 4.93 3h4eL1 SER 109 HB2 0.28 -0.05 0.09 -0.04 3.95 4.23 3h4eL1 SER 109 HB3 0.26 -0.08 0.00 -0.04 3.93 4.07 3h4eL1 THR 110 H -0.02 0.08 0.15 -0.55 8.28 7.94 3h4eL1 THR 110 HA -0.02 0.31 0.77 -0.75 4.39 4.69 3h4eL1 THR 110 HB -0.05 -0.03 0.16 -0.04 4.32 4.36 3h4eL1 THR 110 HG23 -0.03 0.06 -0.02 -0.04 1.22 1.20 3h4eL1 LEU 111 H -0.05 0.25 0.17 -0.55 8.37 8.20 3h4eL1 LEU 111 HA -0.04 0.07 0.48 -0.75 4.35 4.10 3h4eL1 LEU 111 HB2 -0.08 0.07 0.15 -0.04 1.64 1.75 3h4eL1 LEU 111 HB3 -0.11 -0.01 0.14 -0.04 1.64 1.62 3h4eL1 LEU 111 HG -0.26 0.01 -0.16 -0.04 1.64 1.19 3h4eL1 LEU 111 HD13 -0.11 -0.01 0.06 -0.04 0.93 0.82 3h4eL1 LEU 111 HD23 -0.47 0.03 -0.02 -0.04 0.89 0.39 3h4eL1 GLN 112 H -0.10 0.09 -0.12 -0.55 8.47 7.80 3h4eL1 GLN 112 HA -0.12 0.11 0.30 -0.75 4.36 3.90 3h4eL1 GLU 113 H -0.18 0.00 -0.25 -0.55 8.60 7.63 3h4eL1 GLU 113 HA -0.54 0.10 0.45 -0.75 4.29 3.54 3h4eL1 GLU 113 HB2 -0.26 0.01 0.17 -0.04 2.09 1.96 3h4eL1 GLU 113 HB3 -1.15 0.06 0.06 -0.04 1.99 0.93 3h4eL1 GLU 113 HG2 -0.36 0.09 0.05 -0.04 2.34 2.08 3h4eL1 GLU 113 HG3 -0.21 -0.10 0.09 -0.04 2.34 2.07 3h4eL1 GLN 114 H -0.07 0.55 -0.10 -0.55 8.47 8.31 3h4eL1 GLN 114 HA 0.41 0.01 0.42 -0.75 4.36 4.45 3h4eL1 GLN 114 HB2 0.03 0.06 0.21 -0.04 2.15 2.41 3h4eL1 GLN 114 HB3 0.09 -0.07 0.08 -0.04 2.02 2.08 3h4eL1 GLN 114 HG2 0.15 0.05 0.05 -0.04 2.40 2.60 3h4eL1 GLN 114 HG3 0.14 0.07 -0.01 -0.04 2.39 2.54 3h4eL1 GLN 114 HE21 0.02 0.04 -0.12 -0.04 6.97 6.86 3h4eL1 GLN 114 HE22 0.05 0.04 -0.30 -0.04 7.69 7.43 3h4eL1 ILE 115 H -0.06 0.70 -0.09 -0.55 8.25 8.26 3h4eL1 ILE 115 HA 0.03 0.00 0.44 -0.75 4.18 3.90 3h4eL1 ILE 115 HB -0.07 0.11 0.13 -0.04 1.89 2.01 3h4eL1 ILE 115 HG12 0.04 -0.03 0.00 -0.04 1.49 1.47 3h4eL1 ILE 115 HG13 -0.07 0.15 0.06 -0.04 1.21 1.31 3h4eL1 ILE 115 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.79 3h4eL1 ILE 115 HD13 -0.18 -0.03 -0.05 -0.04 0.88 0.58 3h4eL1 GLY 116 H -0.18 0.46 -0.16 -0.55 8.43 8.00 3h4eL1 GLY 116 HA2 -0.08 0.01 0.38 -0.51 4.01 3.82 3h4eL1 GLY 116 HA3 -0.28 0.01 0.36 -0.51 4.01 3.58 3h4eL1 TRP 117 H -0.18 0.52 0.04 -0.55 7.97 7.81 3h4eL1 TRP 117 HA -0.03 0.04 0.51 -0.75 4.62 4.38 3h4eL1 TRP 117 HB2 -0.05 0.04 0.25 -0.04 3.23 3.43 3h4eL1 TRP 117 HB3 -0.05 0.08 0.18 -0.04 3.23 3.40 3h4eL1 TRP 117 HD1 -0.10 0.03 0.07 -0.04 7.22 7.18 3h4eL1 TRP 117 HE1 -0.05 0.02 0.02 -0.04 10.20 10.15 3h4eL1 TRP 117 HE3 -0.08 -0.00 -0.08 -0.04 7.59 7.39 3h4eL1 TRP 117 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.42 3h4eL1 TRP 117 HZ3 -0.08 -0.03 -0.10 -0.04 7.13 6.88 3h4eL1 TRP 117 HH2 -0.04 -0.06 -0.00 -0.04 7.19 7.05 3h4eL1 MET 118 H 0.17 0.47 -0.13 -0.55 8.47 8.43 3h4eL1 MET 118 HA 0.10 -0.01 0.27 -0.75 4.52 4.12 3h4eL1 MET 118 HB2 0.07 0.07 0.13 -0.04 2.15 2.39 3h4eL1 MET 118 HB3 0.05 -0.03 0.05 -0.04 2.03 2.06 3h4eL1 MET 118 HG2 0.04 -0.23 0.12 -0.04 2.63 2.52 3h4eL1 MET 118 HG3 0.12 0.17 0.20 -0.04 2.56 3.01 3h4eL1 MET 118 HE3 0.01 0.02 -0.09 -0.04 2.10 1.99 3h4eL1 THR 119 H 0.08 0.41 -0.26 -0.55 8.28 7.97 3h4eL1 THR 119 HA 0.05 0.15 0.81 -0.75 4.39 4.64 3h4eL1 THR 119 HB 0.02 -0.06 0.15 -0.04 4.32 4.39 3h4eL1 THR 119 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 3h4eL1 HIS 120 H 0.19 0.19 -0.28 -0.55 8.41 7.96 3h4eL1 HIS 120 HA 0.02 -0.02 0.46 -0.75 4.63 4.34 3h4eL1 HIS 120 HB2 0.08 0.15 0.17 -0.04 3.26 3.62 3h4eL1 HIS 120 HB3 0.10 0.09 0.02 -0.04 3.20 3.37 3h4eL1 HIS 120 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 3h4eL1 HIS 120 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.66 3h4eL1 ASN 121 H -0.85 0.13 0.04 -0.55 8.53 7.29 3h4eL1 ASN 121 HA -0.05 0.11 0.77 -0.75 4.76 4.85 3h4eL1 ASN 121 HB2 -0.11 0.04 -0.05 -0.04 2.88 2.71 3h4eL1 ASN 121 HB3 -0.16 -0.04 0.16 -0.04 2.79 2.72 3h4eL1 ASN 121 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.94 3h4eL1 ASN 121 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.64 3h4eL1 PRO 122 HA 0.03 0.10 0.34 -0.51 4.44 4.40 3h4eL1 PRO 122 HB2 0.09 0.14 -0.07 -0.04 2.28 2.39 3h4eL1 PRO 122 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 3h4eL1 PRO 122 HG2 0.08 0.01 0.06 -0.04 2.03 2.14 3h4eL1 PRO 122 HG3 0.04 -0.01 0.06 -0.04 2.03 2.09 3h4eL1 PRO 122 HD2 0.19 0.04 0.10 -0.04 3.68 3.97 3h4eL1 PRO 122 HD3 0.07 0.14 0.57 -0.04 3.65 4.38 3h4eL1 PRO 123 HA 0.17 0.13 0.43 -0.51 4.44 4.66 3h4eL1 PRO 123 HB2 0.05 -0.15 -0.03 -0.04 2.28 2.12 3h4eL1 PRO 123 HB3 0.07 0.31 0.10 -0.04 2.02 2.46 3h4eL1 PRO 123 HG2 0.03 -0.08 0.10 -0.04 2.03 2.04 3h4eL1 PRO 123 HG3 0.04 0.19 0.10 -0.04 2.03 2.32 3h4eL1 PRO 123 HD2 0.05 0.02 0.19 -0.04 3.68 3.89 3h4eL1 PRO 123 HD3 0.03 0.03 0.24 -0.04 3.65 3.91 3h4eL1 ILE 124 H 0.17 0.64 0.24 -0.55 8.25 8.75 3h4eL1 ILE 124 HA 0.04 0.22 0.70 -0.75 4.18 4.39 3h4eL1 ILE 124 HB 0.00 -0.12 0.22 -0.04 1.89 1.95 3h4eL1 ILE 124 HG12 0.08 0.13 -0.09 -0.04 1.49 1.57 3h4eL1 ILE 124 HG13 0.16 0.05 0.01 -0.04 1.21 1.39 3h4eL1 ILE 124 HG23 -0.16 -0.02 -0.08 -0.04 0.93 0.63 3h4eL1 ILE 124 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 3h4eL1 PRO 125 HA -0.01 0.12 0.29 -0.51 4.44 4.32 3h4eL1 PRO 125 HB2 -0.06 -0.14 0.24 -0.04 2.28 2.29 3h4eL1 PRO 125 HB3 -0.02 0.10 0.11 -0.04 2.02 2.16 3h4eL1 PRO 125 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 3h4eL1 PRO 125 HG3 0.01 0.14 -0.00 -0.04 2.03 2.13 3h4eL1 PRO 125 HD2 -0.02 0.07 -0.04 -0.04 3.68 3.65 3h4eL1 PRO 125 HD3 0.03 0.35 0.04 -0.04 3.65 4.02 3h4eL1 VAL 126 H -0.08 0.71 0.27 -0.55 8.24 8.59 3h4eL1 VAL 126 HA -0.39 0.05 0.38 -0.75 4.13 3.42 3h4eL1 VAL 126 HB -0.29 0.03 0.12 -0.04 2.12 1.93 3h4eL1 VAL 126 HG13 -0.52 0.05 0.01 -0.04 0.97 0.46 3h4eL1 VAL 126 HG23 0.07 0.02 0.12 -0.04 0.95 1.12 3h4eL1 GLY 127 H -0.06 0.12 -0.20 -0.55 8.43 7.74 3h4eL1 GLY 127 HA2 -0.05 0.04 0.44 -0.51 4.01 3.93 3h4eL1 GLY 127 HA3 -0.05 0.29 0.32 -0.51 4.01 4.05 3h4eL1 GLU 128 H -0.10 0.11 -0.10 -0.55 8.60 7.96 3h4eL1 GLU 128 HA -0.10 0.08 0.41 -0.75 4.29 3.92 3h4eL1 GLU 128 HB2 -0.07 0.08 0.14 -0.04 2.09 2.19 3h4eL1 GLU 128 HB3 -0.06 0.02 0.03 -0.04 1.99 1.93 3h4eL1 GLU 128 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.26 3h4eL1 GLU 128 HG3 -0.04 0.04 0.05 -0.04 2.34 2.35 3h4eL1 ILE 129 H -0.23 0.61 -0.11 -0.55 8.25 7.96 3h4eL1 ILE 129 HA -0.25 0.06 0.48 -0.75 4.18 3.71 3h4eL1 ILE 129 HB -0.57 0.01 0.08 -0.04 1.89 1.37 3h4eL1 ILE 129 HG12 -0.08 -0.00 -0.03 -0.04 1.49 1.33 3h4eL1 ILE 129 HG13 -0.16 0.06 -0.03 -0.04 1.21 1.03 3h4eL1 ILE 129 HG23 -0.93 -0.00 -0.17 -0.04 0.93 -0.21 3h4eL1 ILE 129 HD13 -0.29 -0.02 -0.23 -0.04 0.88 0.30 3h4eL1 TYR 130 H -0.38 0.55 -0.16 -0.55 8.29 7.75 3h4eL1 TYR 130 HA -1.09 -0.02 0.37 -0.75 4.56 3.07 3h4eL1 TYR 130 HB2 -0.51 0.18 0.15 -0.04 3.06 2.84 3h4eL1 TYR 130 HB3 -0.29 0.06 0.15 -0.04 2.98 2.86 3h4eL1 TYR 130 HD2 -0.15 -0.07 0.06 -0.04 7.15 6.94 3h4eL1 TYR 130 HE2 0.09 0.01 -0.00 -0.04 6.85 6.91 3h4eL1 LYS 131 H -0.19 0.55 -0.22 -0.55 8.42 8.01 3h4eL1 LYS 131 HA -0.16 -0.01 0.40 -0.75 4.32 3.80 3h4eL1 LYS 131 HB2 -0.14 0.04 0.07 -0.04 1.87 1.79 3h4eL1 LYS 131 HB3 -0.11 0.07 0.12 -0.04 1.79 1.83 3h4eL1 LYS 131 HG2 -0.04 0.00 -0.15 -0.04 1.46 1.23 3h4eL1 LYS 131 HG3 0.05 -0.09 0.02 -0.04 1.46 1.40 3h4eL1 LYS 131 HD2 -0.16 -0.02 -0.04 -0.04 1.69 1.43 3h4eL1 LYS 131 HD3 -0.25 0.00 -0.04 -0.04 1.68 1.36 3h4eL1 LYS 131 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.76 3h4eL1 LYS 131 HE3 -0.09 -0.04 -0.03 -0.04 2.99 2.79 3h4eL1 ARG 132 H -0.16 0.41 -0.39 -0.55 8.46 7.78 3h4eL1 ARG 132 HA 0.03 0.01 0.45 -0.75 4.34 4.08 3h4eL1 ARG 132 HB2 -0.02 0.12 0.17 -0.04 1.90 2.12 3h4eL1 ARG 132 HB3 0.04 0.12 0.13 -0.04 1.80 2.04 3h4eL1 ARG 132 HG2 0.15 -0.04 -0.05 -0.04 1.67 1.69 3h4eL1 ARG 132 HG3 0.06 -0.03 0.04 -0.04 1.67 1.71 3h4eL1 ARG 132 HD2 0.18 0.00 -0.01 -0.04 3.22 3.35 3h4eL1 ARG 132 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.24 3h4eL1 TRP 133 H -0.04 0.40 -0.16 -0.55 7.97 7.63 3h4eL1 TRP 133 HA 0.01 0.03 0.42 -0.75 4.62 4.32 3h4eL1 TRP 133 HB2 0.10 0.11 0.10 -0.04 3.23 3.49 3h4eL1 TRP 133 HB3 0.05 -0.06 0.01 -0.04 3.23 3.19 3h4eL1 TRP 133 HD1 0.04 -0.07 -0.09 -0.04 7.22 7.06 3h4eL1 TRP 133 HE1 0.09 -0.01 -0.05 -0.04 10.20 10.19 3h4eL1 TRP 133 HE3 0.13 0.01 -0.02 -0.04 7.59 7.67 3h4eL1 TRP 133 HZ2 -0.24 0.01 -0.08 -0.04 7.44 7.09 3h4eL1 TRP 133 HZ3 -0.21 -0.00 -0.03 -0.04 7.13 6.85 3h4eL1 TRP 133 HH2 -0.52 -0.06 0.02 -0.04 7.19 6.59 3h4eL1 ILE 134 H 0.00 0.55 -0.13 -0.55 8.25 8.12 3h4eL1 ILE 134 HA -0.03 0.01 0.39 -0.75 4.18 3.79 3h4eL1 ILE 134 HB -0.14 0.10 0.14 -0.04 1.89 1.95 3h4eL1 ILE 134 HG12 -0.27 -0.04 -0.01 -0.04 1.49 1.13 3h4eL1 ILE 134 HG13 -0.49 0.10 0.05 -0.04 1.21 0.83 3h4eL1 ILE 134 HG23 -0.34 -0.01 -0.14 -0.04 0.93 0.39 3h4eL1 ILE 134 HD13 -0.76 -0.01 -0.12 -0.04 0.88 -0.06 3h4eL1 ILE 135 H 0.00 0.62 -0.14 -0.55 8.25 8.18 3h4eL1 ILE 135 HA -0.06 -0.01 0.46 -0.75 4.18 3.81 3h4eL1 ILE 135 HB 0.04 0.13 0.13 -0.04 1.89 2.14 3h4eL1 ILE 135 HG12 0.08 -0.06 0.00 -0.04 1.49 1.46 3h4eL1 ILE 135 HG13 0.10 0.18 0.07 -0.04 1.21 1.51 3h4eL1 ILE 135 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 3h4eL1 ILE 135 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.84 3h4eL1 LEU 136 H 0.06 0.50 -0.22 -0.55 8.37 8.16 3h4eL1 LEU 136 HA 0.02 0.03 0.55 -0.75 4.35 4.19 3h4eL1 LEU 136 HB2 0.09 0.19 0.22 -0.04 1.64 2.09 3h4eL1 LEU 136 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 3h4eL1 LEU 136 HG 0.09 0.09 0.06 -0.04 1.64 1.85 3h4eL1 LEU 136 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 3h4eL1 LEU 136 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 3h4eL1 GLY 137 H 0.01 0.55 -0.09 -0.55 8.43 8.35 3h4eL1 GLY 137 HA2 -0.04 -0.03 0.41 -0.51 4.01 3.83 3h4eL1 GLY 137 HA3 -0.04 0.05 0.34 -0.51 4.01 3.85 3h4eL1 LEU 138 H -0.08 0.55 -0.14 -0.55 8.37 8.16 3h4eL1 LEU 138 HA -0.15 -0.02 0.33 -0.75 4.35 3.76 3h4eL1 LEU 138 HB2 -0.08 0.07 0.15 -0.04 1.64 1.73 3h4eL1 LEU 138 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 3h4eL1 LEU 138 HG -0.20 0.16 -0.02 -0.04 1.64 1.53 3h4eL1 LEU 138 HD13 -0.49 -0.02 -0.11 -0.04 0.93 0.27 3h4eL1 LEU 138 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 3h4eL1 ASN 139 H -0.04 0.63 -0.12 -0.55 8.53 8.46 3h4eL1 ASN 139 HA -0.02 0.00 0.50 -0.75 4.76 4.49 3h4eL1 ASN 139 HB2 -0.01 0.11 0.23 -0.04 2.88 3.17 3h4eL1 ASN 139 HB3 -0.01 0.01 0.06 -0.04 2.79 2.80 3h4eL1 ASN 139 HD21 0.02 -0.10 0.00 -0.04 7.03 6.91 3h4eL1 ASN 139 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 3h4eL1 LYS 140 H -0.06 0.47 -0.15 -0.55 8.42 8.13 3h4eL1 LYS 140 HA -0.05 0.02 0.44 -0.75 4.32 3.98 3h4eL1 LYS 140 HB2 -0.08 0.21 0.20 -0.04 1.87 2.16 3h4eL1 LYS 140 HB3 -0.06 -0.08 0.01 -0.04 1.79 1.61 3h4eL1 LYS 140 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 3h4eL1 LYS 140 HG3 -0.03 0.16 0.08 -0.04 1.46 1.63 3h4eL1 LYS 140 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 3h4eL1 LYS 140 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.56 3h4eL1 LYS 140 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3h4eL1 LYS 140 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 3h4eL1 ILE 141 H -0.19 0.47 -0.13 -0.55 8.25 7.85 3h4eL1 ILE 141 HA -0.33 -0.06 0.31 -0.75 4.18 3.35 3h4eL1 ILE 141 HB -0.55 0.16 0.16 -0.04 1.89 1.62 3h4eL1 ILE 141 HG12 -0.39 -0.11 0.05 -0.04 1.49 1.00 3h4eL1 ILE 141 HG13 -0.26 0.14 0.09 -0.04 1.21 1.14 3h4eL1 ILE 141 HG23 -1.59 -0.03 -0.08 -0.04 0.93 -0.81 3h4eL1 ILE 141 HD13 -0.37 -0.04 -0.04 -0.04 0.88 0.39 3h4eL1 VAL 142 H -0.15 0.62 -0.06 -0.55 8.24 8.10 3h4eL1 VAL 142 HA -0.01 0.05 0.48 -0.75 4.13 3.90 3h4eL1 VAL 142 HB -0.02 0.09 0.22 -0.04 2.12 2.37 3h4eL1 VAL 142 HG13 0.03 0.02 -0.03 -0.04 0.97 0.94 3h4eL1 VAL 142 HG23 0.06 0.07 -0.04 -0.04 0.95 1.00 3h4eL1 ARG 143 H -0.04 0.54 -0.12 -0.55 8.46 8.29 3h4eL1 ARG 143 HA 0.01 0.25 0.49 -0.75 4.34 4.34 3h4eL1 ARG 143 HB2 -0.02 0.10 0.24 -0.04 1.90 2.18 3h4eL1 ARG 143 HB3 -0.00 -0.11 0.03 -0.04 1.80 1.68 3h4eL1 ARG 143 HG2 -0.00 0.25 -0.10 -0.04 1.67 1.77 3h4eL1 ARG 143 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.55 3h4eL1 ARG 143 HD2 -0.01 -0.09 0.04 -0.04 3.22 3.12 3h4eL1 ARG 143 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3h4eL1 MET 144 H -0.01 0.53 -0.03 -0.55 8.47 8.41 3h4eL1 MET 144 HA 0.05 0.01 0.45 -0.75 4.52 4.28 3h4eL1 MET 144 HB2 0.03 0.08 0.15 -0.04 2.15 2.37 3h4eL1 MET 144 HB3 0.21 -0.09 -0.04 -0.04 2.03 2.07 3h4eL1 MET 144 HG2 0.03 -0.02 0.04 -0.04 2.63 2.63 3h4eL1 MET 144 HG3 -0.00 0.06 -0.00 -0.04 2.56 2.57 3h4eL1 MET 144 HE3 0.15 -0.00 -0.04 -0.04 2.10 2.17 3h4eL1 TYR 145 H 0.18 0.55 -0.18 -0.55 8.29 8.29 3h4eL1 TYR 145 HA 0.01 0.01 0.41 -0.75 4.56 4.24 3h4eL1 TYR 145 HB2 0.03 0.19 0.11 -0.04 3.06 3.34 3h4eL1 TYR 145 HB3 0.07 -0.12 0.10 -0.04 2.98 2.99 3h4eL1 TYR 145 HD2 0.11 -0.05 -0.14 -0.04 7.15 7.03 3h4eL1 TYR 145 HE2 0.13 -0.06 -0.02 -0.04 6.85 6.86 3h4eL1 SER 146 H 0.09 0.31 -0.63 -0.55 8.46 7.69 3h4eL1 SER 146 HA 0.06 -0.03 0.49 -0.75 4.49 4.25 3h4eL1 SER 146 HB2 0.03 0.17 0.00 -0.04 3.95 4.12 3h4eL1 SER 146 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 3h4eL1 PRO 147 HA 0.00 0.09 0.31 -0.51 4.44 4.33 3h4eL1 PRO 147 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 3h4eL1 PRO 147 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 3h4eL1 PRO 147 HG2 0.02 -0.04 0.11 -0.04 2.03 2.07 3h4eL1 PRO 147 HG3 0.03 0.09 0.14 -0.04 2.03 2.24 3h4eL1 PRO 147 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 3h4eL1 PRO 147 HD3 0.04 0.17 0.31 -0.04 3.65 4.14 3h4eL1 THR 148 H -0.01 0.17 -0.03 -0.55 8.28 7.86 3h4eL1 THR 148 HA -0.01 0.21 1.02 -0.75 4.39 4.86 3h4eL1 THR 148 HB -0.02 0.03 -0.15 -0.04 4.32 4.14 3h4eL1 THR 148 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 3h4eL1 SER 149 H -0.01 0.11 0.14 -0.55 8.46 8.15 3h4eL1 SER 149 HA -0.03 0.19 0.66 -0.75 4.49 4.56 3h4eL1 SER 149 HB2 -0.01 0.12 0.10 -0.04 3.95 4.12 3h4eL1 SER 149 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.96 3h4eL1 ILE 150 H -0.07 0.20 0.14 -0.55 8.25 7.97 3h4eL1 ILE 150 HA -0.17 0.14 0.34 -0.75 4.18 3.74 3h4eL1 ILE 150 HB -0.21 0.05 0.07 -0.04 1.89 1.76 3h4eL1 ILE 150 HG12 -0.45 -0.04 0.00 -0.04 1.49 0.95 3h4eL1 ILE 150 HG13 -0.24 0.03 -0.07 -0.04 1.21 0.88 3h4eL1 ILE 150 HG23 -0.07 0.00 -0.01 -0.04 0.93 0.80 3h4eL1 ILE 150 HD13 -1.14 0.00 0.10 -0.04 0.88 -0.20 3h4eL1 LEU 151 H -0.02 0.01 -0.34 -0.55 8.37 7.47 3h4eL1 LEU 151 HA 0.04 0.13 0.37 -0.75 4.35 4.13 3h4eL1 LEU 151 HB2 0.01 -0.00 -0.04 -0.04 1.64 1.56 3h4eL1 LEU 151 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 3h4eL1 LEU 151 HG -0.01 -0.11 0.02 -0.04 1.64 1.50 3h4eL1 LEU 151 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 3h4eL1 LEU 151 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 3h4eL1 ASP 152 H 0.00 0.33 -0.45 -0.55 8.40 7.73 3h4eL1 ASP 152 HA 0.03 0.14 0.58 -0.75 4.63 4.63 3h4eL1 ASP 152 HB2 0.01 0.09 0.04 -0.04 2.71 2.81 3h4eL1 ASP 152 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 3h4eL1 ILE 153 H 0.06 0.35 -0.54 -0.55 8.25 7.57 3h4eL1 ILE 153 HA 0.10 0.10 0.81 -0.75 4.18 4.45 3h4eL1 ILE 153 HB 0.12 0.11 0.15 -0.04 1.89 2.22 3h4eL1 ILE 153 HG12 -0.03 0.01 -0.16 -0.04 1.49 1.27 3h4eL1 ILE 153 HG13 -0.11 -0.01 -0.05 -0.04 1.21 1.00 3h4eL1 ILE 153 HG23 0.21 -0.03 -0.23 -0.04 0.93 0.83 3h4eL1 ILE 153 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 3h4eL1 ARG 154 H 0.12 0.23 0.10 -0.55 8.46 8.35 3h4eL1 ARG 154 HA 0.10 0.27 0.96 -0.75 4.34 4.92 3h4eL1 ARG 154 HB2 0.03 -0.07 -0.04 -0.04 1.90 1.77 3h4eL1 ARG 154 HB3 -0.02 0.09 -0.05 -0.04 1.80 1.77 3h4eL1 ARG 154 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 3h4eL1 ARG 154 HG3 0.09 0.08 -0.63 -0.04 1.67 1.17 3h4eL1 ARG 154 HD2 0.04 -0.03 -0.19 -0.04 3.22 3.00 3h4eL1 ARG 154 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 3h4eL1 GLN 155 H -0.59 0.55 0.21 -0.55 8.47 8.09 3h4eL1 GLN 155 HA -0.23 -0.08 0.39 -0.75 4.36 3.68 3h4eL1 GLN 155 HB2 -1.46 0.01 0.19 -0.04 2.15 0.84 3h4eL1 GLN 155 HB3 -0.40 -0.12 0.27 -0.04 2.02 1.73 3h4eL1 GLN 155 HG2 -0.09 0.41 -0.08 -0.04 2.40 2.60 3h4eL1 GLN 155 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.25 3h4eL1 GLN 155 HE21 0.18 -0.13 0.04 -0.04 6.97 7.02 3h4eL1 GLN 155 HE22 0.12 0.58 -0.02 -0.04 7.69 8.32 3h4eL1 GLY 156 H -0.01 0.04 0.23 -0.55 8.43 8.15 3h4eL1 GLY 156 HA2 -0.01 0.15 0.52 -0.51 4.01 4.16 3h4eL1 GLY 156 HA3 0.00 -0.07 0.39 -0.51 4.01 3.83 3h4eL1 PRO 157 HA -0.02 0.11 0.52 -0.51 4.44 4.54 3h4eL1 PRO 157 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 3h4eL1 PRO 157 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 3h4eL1 PRO 157 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 3h4eL1 PRO 157 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 3h4eL1 PRO 157 HD2 -0.00 0.01 0.24 -0.04 3.68 3.88 3h4eL1 PRO 157 HD3 -0.01 0.19 0.28 -0.04 3.65 4.07 3h4eL1 LYS 158 H 0.00 0.08 -0.07 -0.55 8.42 7.88 3h4eL1 LYS 158 HA 0.01 0.24 0.82 -0.75 4.32 4.64 3h4eL1 GLU 159 H 0.01 0.06 -0.51 -0.55 8.60 7.62 3h4eL1 GLU 159 HA 0.04 0.16 0.64 -0.75 4.29 4.37 3h4eL1 GLU 159 HB2 0.03 -0.04 0.08 -0.04 2.09 2.13 3h4eL1 GLU 159 HB3 0.03 -0.01 0.14 -0.04 1.99 2.11 3h4eL1 GLU 159 HG2 0.09 0.21 -0.31 -0.04 2.34 2.29 3h4eL1 GLU 159 HG3 0.06 0.00 0.00 -0.04 2.34 2.36 3h4eL1 PRO 160 HA 0.09 0.13 0.39 -0.51 4.44 4.55 3h4eL1 PRO 160 HB2 0.07 -0.20 0.04 -0.04 2.28 2.15 3h4eL1 PRO 160 HB3 0.07 0.08 0.14 -0.04 2.02 2.27 3h4eL1 PRO 160 HG2 0.04 0.02 0.11 -0.04 2.03 2.17 3h4eL1 PRO 160 HG3 0.04 0.14 0.13 -0.04 2.03 2.30 3h4eL1 PRO 160 HD2 0.05 0.02 0.20 -0.04 3.68 3.91 3h4eL1 PRO 160 HD3 0.04 0.28 0.34 -0.04 3.65 4.28 3h4eL1 PHE 161 H 0.24 0.27 0.21 -0.55 8.34 8.51 3h4eL1 PHE 161 HA 0.14 0.11 0.34 -0.75 4.62 4.45 3h4eL1 PHE 161 HB2 0.05 0.11 0.19 -0.04 3.15 3.46 3h4eL1 PHE 161 HB3 0.05 0.01 0.11 -0.04 3.06 3.19 3h4eL1 PHE 161 HD2 0.09 0.00 -0.03 -0.04 7.28 7.30 3h4eL1 PHE 161 HE2 0.12 0.02 -0.16 -0.04 7.38 7.32 3h4eL1 PHE 161 HZ 0.03 0.02 -0.11 -0.04 7.32 7.21 3h4eL1 ARG 162 H 0.14 0.15 -0.10 -0.55 8.46 8.09 3h4eL1 ARG 162 HA -0.09 0.06 0.39 -0.75 4.34 3.94 3h4eL1 ARG 162 HB2 0.06 0.06 0.08 -0.04 1.90 2.06 3h4eL1 ARG 162 HB3 0.04 -0.02 0.04 -0.04 1.80 1.83 3h4eL1 ARG 162 HG2 0.00 -0.02 -0.23 -0.04 1.67 1.39 3h4eL1 ARG 162 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 3h4eL1 ARG 162 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 3h4eL1 ARG 162 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 3h4eL1 ASP 163 H 0.05 0.17 -0.26 -0.55 8.40 7.81 3h4eL1 ASP 163 HA 0.02 0.03 0.35 -0.75 4.63 4.28 3h4eL1 ASP 163 HB2 0.07 0.16 0.04 -0.04 2.71 2.93 3h4eL1 ASP 163 HB3 0.05 0.01 0.02 -0.04 2.70 2.74 3h4eL1 TYR 164 H 0.10 0.38 -0.40 -0.55 8.29 7.81 3h4eL1 TYR 164 HA -0.01 0.05 0.43 -0.75 4.56 4.28 3h4eL1 TYR 164 HB2 0.01 -0.06 0.02 -0.04 3.06 2.99 3h4eL1 TYR 164 HB3 -0.07 0.13 0.15 -0.04 2.98 3.15 3h4eL1 TYR 164 HD2 -0.09 -0.02 -0.12 -0.04 7.15 6.88 3h4eL1 TYR 164 HE2 0.06 0.14 -0.23 -0.04 6.85 6.77 3h4eL1 VAL 165 H -0.33 0.64 0.06 -0.55 8.24 8.06 3h4eL1 VAL 165 HA -0.57 0.04 0.42 -0.75 4.13 3.26 3h4eL1 VAL 165 HB -0.23 0.06 0.11 -0.04 2.12 2.03 3h4eL1 VAL 165 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 3h4eL1 VAL 165 HG23 -0.93 0.09 -0.02 -0.04 0.95 0.05 3h4eL1 ASP 166 H -0.07 0.70 -0.15 -0.55 8.40 8.33 3h4eL1 ASP 166 HA 0.04 -0.02 0.40 -0.75 4.63 4.29 3h4eL1 ASP 166 HB2 -0.00 0.13 0.14 -0.04 2.71 2.94 3h4eL1 ASP 166 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 3h4eL1 ARG 167 H -0.03 0.44 -0.25 -0.55 8.46 8.07 3h4eL1 ARG 167 HA -0.00 0.00 0.41 -0.75 4.34 4.00 3h4eL1 ARG 167 HB2 0.04 0.12 0.10 -0.04 1.90 2.11 3h4eL1 ARG 167 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 3h4eL1 ARG 167 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 3h4eL1 ARG 167 HG3 0.04 0.40 0.16 -0.04 1.67 2.22 3h4eL1 ARG 167 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 3h4eL1 ARG 167 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.18 3h4eL1 PHE 168 H -0.09 0.52 -0.19 -0.55 8.34 8.03 3h4eL1 PHE 168 HA -0.22 0.06 0.47 -0.75 4.62 4.18 3h4eL1 PHE 168 HB2 -0.71 0.11 0.10 -0.04 3.15 2.61 3h4eL1 PHE 168 HB3 -0.57 0.05 0.21 -0.04 3.06 2.71 3h4eL1 PHE 168 HD2 -0.82 0.04 -0.09 -0.04 7.28 6.38 3h4eL1 PHE 168 HE2 -0.25 0.02 -0.10 -0.04 7.38 7.01 3h4eL1 PHE 168 HZ -0.12 -0.05 -0.05 -0.04 7.32 7.06 3h4eL1 TYR 169 H 0.09 0.65 -0.00 -0.55 8.29 8.48 3h4eL1 TYR 169 HA -0.05 0.01 0.49 -0.75 4.56 4.25 3h4eL1 TYR 169 HB2 0.01 0.12 0.10 -0.04 3.06 3.24 3h4eL1 TYR 169 HB3 0.01 -0.03 0.02 -0.04 2.98 2.94 3h4eL1 TYR 169 HD2 0.02 0.05 -0.00 -0.04 7.15 7.18 3h4eL1 TYR 169 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.74 3h4eL1 LYS 170 H 0.04 0.55 -0.14 -0.55 8.42 8.32 3h4eL1 LYS 170 HA 0.03 0.00 0.57 -0.75 4.32 4.16 3h4eL1 LYS 170 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 3h4eL1 LYS 170 HB3 -0.00 0.08 0.17 -0.04 1.79 2.00 3h4eL1 THR 171 H -0.08 0.48 -0.24 -0.55 8.28 7.89 3h4eL1 THR 171 HA -0.05 0.04 0.38 -0.75 4.39 4.02 3h4eL1 THR 171 HB -0.21 0.15 0.19 -0.04 4.32 4.40 3h4eL1 THR 171 HG23 -0.11 -0.01 -0.28 -0.04 1.22 0.78 3h4eL1 LEU 172 H -0.23 0.59 0.05 -0.55 8.37 8.22 3h4eL1 LEU 172 HA -0.15 -0.01 0.47 -0.75 4.35 3.90 3h4eL1 LEU 172 HB2 -0.44 0.17 0.14 -0.04 1.64 1.47 3h4eL1 LEU 172 HB3 -0.02 0.04 0.08 -0.04 1.64 1.69 3h4eL1 LEU 172 HG -0.01 -0.00 -0.11 -0.04 1.64 1.47 3h4eL1 LEU 172 HD13 -0.17 -0.00 0.04 -0.04 0.93 0.75 3h4eL1 LEU 172 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3h4eL1 ARG 173 H 0.00 0.48 -0.31 -0.55 8.46 8.08 3h4eL1 ARG 173 HA 0.02 0.41 0.56 -0.75 4.34 4.58 3h4eL1 ARG 173 HB2 0.05 0.03 0.16 -0.04 1.90 2.09 3h4eL1 ARG 173 HB3 0.02 0.10 0.15 -0.04 1.80 2.03 3h4eL1 ARG 173 HG2 0.02 -0.05 -0.25 -0.04 1.67 1.34 3h4eL1 ARG 173 HG3 0.03 -0.06 -0.33 -0.04 1.67 1.27 3h4eL1 ARG 173 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 3h4eL1 ARG 173 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 3h4eL1 ALA 174 H -0.01 0.43 -0.12 -0.55 8.40 8.15 3h4eL1 ALA 174 HA 0.02 0.01 0.56 -0.75 4.34 4.17 3h4eL1 ALA 174 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 3h4eL1 GLU 175 H -0.03 0.45 -0.12 -0.55 8.60 8.36 3h4eL1 GLU 175 HA -0.01 0.13 0.46 -0.75 4.29 4.12 3h4eL1 GLU 175 HB2 -0.05 0.04 0.20 -0.04 2.09 2.24 3h4eL1 GLU 175 HB3 -0.03 -0.09 0.06 -0.04 1.99 1.88 3h4eL1 GLU 175 HG2 -0.04 0.11 0.10 -0.04 2.34 2.47 3h4eL1 GLU 175 HG3 -0.08 -0.16 0.00 -0.04 2.34 2.06 3h4eL1 GLN 176 H -0.01 0.42 -0.12 -0.55 8.47 8.21 3h4eL1 GLN 176 HA -0.00 0.15 0.77 -0.75 4.36 4.53 3h4eL1 GLN 176 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 3h4eL1 GLN 176 HB3 0.01 -0.05 0.05 -0.04 2.02 1.98 3h4eL1 ALA 177 H 0.00 0.23 -0.46 -0.55 8.40 7.62 3h4eL1 ALA 177 HA 0.01 0.03 0.36 -0.75 4.34 3.99 3h4eL1 ALA 177 HB3 0.00 0.03 0.17 -0.04 1.41 1.58 3h4eL1 SER 178 H 0.02 0.52 0.09 -0.55 8.46 8.53 3h4eL1 SER 178 HA 0.02 0.05 0.62 -0.75 4.49 4.43 3h4eL1 SER 178 HB2 0.02 0.21 -0.22 -0.04 3.95 3.92 3h4eL1 SER 178 HB3 0.02 0.04 -0.29 -0.04 3.93 3.66 3h4eL1 GLN 179 H 0.02 0.14 0.12 -0.55 8.47 8.20 3h4eL1 GLN 179 HA 0.03 0.23 0.84 -0.75 4.36 4.71 3h4eL1 GLN 179 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 3h4eL1 GLN 179 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.05 3h4eL1 GLN 179 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 3h4eL1 GLN 179 HG3 0.01 0.01 -0.19 -0.04 2.39 2.18 3h4eL1 GLN 179 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 3h4eL1 GLN 179 HE22 0.00 0.02 -0.05 -0.04 7.69 7.63 3h4eL1 GLU 180 H 0.02 0.09 -0.05 -0.55 8.60 8.11 3h4eL1 GLU 180 HA 0.02 0.08 0.72 -0.75 4.29 4.36 3h4eL1 GLU 180 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 3h4eL1 GLU 180 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 3h4eL1 GLU 180 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 3h4eL1 GLU 180 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 3h4eL1 VAL 181 H 0.07 0.09 0.01 -0.55 8.24 7.86 3h4eL1 VAL 181 HA 0.05 0.24 0.82 -0.75 4.13 4.49 3h4eL1 LYS 182 H 0.10 0.02 0.09 -0.55 8.42 8.08 3h4eL1 LYS 182 HA 0.18 0.07 0.45 -0.75 4.32 4.27 3h4eL1 LYS 182 HB2 0.13 0.02 0.14 -0.04 1.87 2.12 3h4eL1 LYS 182 HB3 0.06 0.01 0.22 -0.04 1.79 2.04 3h4eL1 LYS 182 HG2 0.09 0.01 -0.06 -0.04 1.46 1.45 3h4eL1 LYS 182 HG3 0.19 0.02 -0.02 -0.04 1.46 1.61 3h4eL1 ASN 183 H 0.08 0.44 0.37 -0.55 8.53 8.87 3h4eL1 ASN 183 HA 0.05 0.26 0.77 -0.75 4.76 5.08 3h4eL1 ASN 183 HB2 0.04 -0.13 0.20 -0.04 2.88 2.95 3h4eL1 ASN 183 HB3 0.04 0.12 0.02 -0.04 2.79 2.92 3h4eL1 ASN 183 HD21 0.03 0.05 0.04 -0.04 7.03 7.11 3h4eL1 ASN 183 HD22 0.03 0.04 -0.04 -0.04 7.74 7.74 3h4eL1 ALA 184 H 0.04 0.22 0.15 -0.55 8.40 8.26 3h4eL1 ALA 184 HA 0.04 0.10 0.32 -0.75 4.34 4.05 3h4eL1 ALA 184 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 3h4eL1 ALA 185 H 0.04 0.07 -0.23 -0.55 8.40 7.73 3h4eL1 ALA 185 HA 0.04 0.13 0.43 -0.75 4.34 4.18 3h4eL1 ALA 185 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 3h4eL1 THR 186 H 0.07 0.11 -0.06 -0.55 8.28 7.85 3h4eL1 THR 186 HA 0.16 0.10 0.42 -0.75 4.39 4.31 3h4eL1 THR 186 HB 0.25 0.03 0.02 -0.04 4.32 4.59 3h4eL1 THR 186 HG23 0.07 0.01 0.08 -0.04 1.22 1.34 3h4eL1 GLU 187 H 0.07 0.44 -0.25 -0.55 8.60 8.32 3h4eL1 GLU 187 HA 0.03 0.02 0.39 -0.75 4.29 3.98 3h4eL1 THR 188 H 0.04 0.49 -0.19 -0.55 8.28 8.07 3h4eL1 THR 188 HA 0.02 0.03 0.47 -0.75 4.39 4.16 3h4eL1 LEU 189 H 0.06 0.43 -0.13 -0.55 8.37 8.19 3h4eL1 LEU 189 HA 0.07 0.04 0.43 -0.75 4.35 4.14 3h4eL1 LEU 189 HB2 0.09 -0.01 0.07 -0.04 1.64 1.75 3h4eL1 LEU 189 HB3 0.19 -0.00 0.13 -0.04 1.64 1.92 3h4eL1 LEU 189 HG 0.30 0.07 -0.16 -0.04 1.64 1.81 3h4eL1 LEU 189 HD13 0.10 -0.00 0.05 -0.04 0.93 1.03 3h4eL1 LEU 189 HD23 0.10 -0.02 -0.11 -0.04 0.89 0.81 3h4eL1 LEU 190 H -0.05 0.49 -0.24 -0.55 8.37 8.03 3h4eL1 LEU 190 HA -0.46 0.08 0.41 -0.75 4.35 3.62 3h4eL1 LEU 190 HB2 -0.82 -0.01 0.06 -0.04 1.64 0.83 3h4eL1 LEU 190 HB3 -0.19 0.08 0.12 -0.04 1.64 1.62 3h4eL1 LEU 190 HG -0.07 0.02 -0.32 -0.04 1.64 1.22 3h4eL1 LEU 190 HD13 -1.09 -0.01 -0.03 -0.04 0.93 -0.24 3h4eL1 LEU 190 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 3h4eL1 VAL 191 H -0.01 0.36 -0.10 -0.55 8.24 7.94 3h4eL1 VAL 191 HA 0.06 0.01 0.44 -0.75 4.13 3.89 3h4eL1 GLN 192 H 0.03 0.43 -0.17 -0.55 8.47 8.21 3h4eL1 GLN 192 HA 0.02 -0.01 0.37 -0.75 4.36 3.98 3h4eL1 ASN 193 H 0.07 0.34 -0.37 -0.55 8.53 8.03 3h4eL1 ASN 193 HA 0.02 0.13 0.62 -0.75 4.76 4.77 3h4eL1 ASN 193 HB2 0.21 0.10 0.16 -0.04 2.88 3.31 3h4eL1 ASN 193 HB3 0.12 -0.09 0.28 -0.04 2.79 3.06 3h4eL1 ASN 193 HD21 0.11 -0.11 0.02 -0.04 7.03 7.01 3h4eL1 ASN 193 HD22 0.21 0.09 0.05 -0.04 7.74 8.05 3h4eL1 ALA 194 H 0.02 0.37 -0.38 -0.55 8.40 7.86 3h4eL1 ALA 194 HA -0.38 -0.08 0.67 -0.75 4.34 3.79 3h4eL1 ALA 194 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 3h4eL1 ASN 195 H -0.16 0.02 0.17 -0.55 8.53 8.02 3h4eL1 ASN 195 HA -0.07 0.21 0.51 -0.75 4.76 4.65 3h4eL1 ASN 195 HB2 -0.05 -0.02 0.12 -0.04 2.88 2.89 3h4eL1 ASN 195 HB3 -0.09 0.23 0.02 -0.04 2.79 2.92 3h4eL1 ASN 195 HD21 -0.00 -0.08 -0.00 -0.04 7.03 6.90 3h4eL1 ASN 195 HD22 -0.02 0.33 0.08 -0.04 7.74 8.09 3h4eL1 PRO 196 HA -0.03 0.13 0.24 -0.51 4.44 4.27 3h4eL1 PRO 196 HB2 -0.02 -0.03 0.11 -0.04 2.28 2.30 3h4eL1 PRO 196 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 3h4eL1 PRO 196 HG2 -0.02 0.03 0.12 -0.04 2.03 2.12 3h4eL1 PRO 196 HG3 -0.02 0.10 0.12 -0.04 2.03 2.18 3h4eL1 PRO 196 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 3h4eL1 PRO 196 HD3 -0.04 0.21 0.25 -0.04 3.65 4.03 3h4eL1 ASP 197 H -0.03 0.15 -0.05 -0.55 8.40 7.93 3h4eL1 ASP 197 HA -0.03 0.07 0.38 -0.75 4.63 4.29 3h4eL1 ASP 197 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.70 3h4eL1 ASP 197 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 3h4eL1 CYS 198 H -0.06 0.12 -0.19 -0.55 8.50 7.82 3h4eL1 CYS 198 HA -0.14 0.05 0.41 -0.75 4.58 4.15 3h4eL1 CYS 198 HB2 -0.12 -0.02 0.11 -0.04 2.97 2.90 3h4eL1 CYS 198 HB3 -0.12 0.08 0.05 -0.04 2.97 2.94 3h4eL1 LYS 199 H -0.07 0.70 -0.18 -0.55 8.42 8.32 3h4eL1 LYS 199 HA -0.05 0.00 0.32 -0.75 4.32 3.84 3h4eL1 LYS 199 HB2 -0.04 0.21 -0.15 -0.04 1.87 1.85 3h4eL1 LYS 199 HB3 -0.03 0.03 0.01 -0.04 1.79 1.75 3h4eL1 THR 200 H -0.05 0.44 -0.31 -0.55 8.28 7.82 3h4eL1 THR 200 HA -0.03 0.05 0.48 -0.75 4.39 4.13 3h4eL1 THR 200 HB -0.03 -0.05 0.02 -0.04 4.32 4.22 3h4eL1 THR 200 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 3h4eL1 ILE 201 H -0.06 0.39 -0.00 -0.55 8.25 8.03 3h4eL1 ILE 201 HA -0.04 0.02 0.40 -0.75 4.18 3.80 3h4eL1 ILE 201 HB -0.11 0.07 0.13 -0.04 1.89 1.94 3h4eL1 ILE 201 HG12 -0.05 -0.05 0.05 -0.04 1.49 1.40 3h4eL1 ILE 201 HG13 -0.06 0.23 0.16 -0.04 1.21 1.51 3h4eL1 ILE 201 HG23 -0.07 0.00 -0.12 -0.04 0.93 0.70 3h4eL1 ILE 201 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 3h4eL1 LEU 202 H -0.09 0.65 -0.19 -0.55 8.37 8.20 3h4eL1 LEU 202 HA -0.07 0.01 0.44 -0.75 4.35 3.98 3h4eL1 LEU 202 HB2 -0.06 0.12 0.08 -0.04 1.64 1.74 3h4eL1 LEU 202 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.47 3h4eL1 LEU 202 HG -0.22 0.28 -0.00 -0.04 1.64 1.65 3h4eL1 LEU 202 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 3h4eL1 LEU 202 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 3h4eL1 LYS 203 H -0.03 0.54 -0.07 -0.55 8.42 8.30 3h4eL1 LYS 203 HA -0.01 -0.02 0.36 -0.75 4.32 3.90 3h4eL1 ALA 204 H -0.03 0.26 -0.76 -0.55 8.40 7.32 3h4eL1 ALA 204 HA -0.01 0.01 0.46 -0.75 4.34 4.04 3h4eL1 ALA 204 HB3 -0.02 0.06 0.09 -0.04 1.41 1.50 3h4eL1 LEU 205 H -0.02 0.38 -0.07 -0.55 8.37 8.11 3h4eL1 LEU 205 HA -0.01 -0.02 0.48 -0.75 4.35 4.04 3h4eL1 LEU 205 HB2 -0.02 0.16 0.15 -0.04 1.64 1.89 3h4eL1 LEU 205 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 3h4eL1 LEU 205 HG -0.03 0.12 0.07 -0.04 1.64 1.76 3h4eL1 LEU 205 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.74 3h4eL1 LEU 205 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3h4eL1 GLY 206 H -0.01 0.16 -0.79 -0.55 8.43 7.25 3h4eL1 GLY 206 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 3h4eL1 GLY 206 HA3 -0.00 0.07 0.42 -0.51 4.01 3.99 3h4eL1 PRO 207 HA 0.01 0.03 0.49 -0.51 4.44 4.45 3h4eL1 PRO 207 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3h4eL1 PRO 207 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3h4eL1 PRO 207 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 3h4eL1 PRO 207 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3h4eL1 PRO 207 HD2 0.00 0.12 0.18 -0.04 3.68 3.95 3h4eL1 PRO 207 HD3 0.00 0.13 0.22 -0.04 3.65 3.96 3h4eL1 GLY 208 H 0.02 0.08 0.13 -0.55 8.43 8.11 3h4eL1 GLY 208 HA2 0.02 -0.03 0.27 -0.51 4.01 3.76 3h4eL1 GLY 208 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 3h4eL1 ALA 209 H 0.02 0.08 -0.20 -0.55 8.40 7.75 3h4eL1 ALA 209 HA 0.01 0.10 0.62 -0.75 4.34 4.32 3h4eL1 ALA 209 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 3h4eL1 THR 210 H 0.02 0.14 0.17 -0.55 8.28 8.06 3h4eL1 THR 210 HA 0.03 0.18 0.61 -0.75 4.39 4.45 3h4eL1 THR 210 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 3h4eL1 THR 210 HG23 0.01 0.06 0.06 -0.04 1.22 1.32 3h4eL1 LEU 211 H 0.03 0.21 0.15 -0.55 8.37 8.21 3h4eL1 LEU 211 HA 0.08 0.12 0.35 -0.75 4.35 4.15 3h4eL1 LEU 211 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 3h4eL1 LEU 211 HB3 0.01 -0.02 0.09 -0.04 1.64 1.67 3h4eL1 LEU 211 HG 0.03 -0.01 -0.20 -0.04 1.64 1.42 3h4eL1 LEU 211 HD13 0.10 -0.00 0.02 -0.04 0.93 1.01 3h4eL1 LEU 211 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 3h4eL1 GLU 212 H 0.02 0.07 -0.22 -0.55 8.60 7.93 3h4eL1 GLU 212 HA 0.04 0.10 0.44 -0.75 4.29 4.11 3h4eL1 GLU 212 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 3h4eL1 GLU 212 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 3h4eL1 GLU 212 HG2 0.02 0.03 -0.24 -0.04 2.34 2.11 3h4eL1 GLU 212 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 3h4eL1 GLU 213 H 0.03 0.07 -0.23 -0.55 8.60 7.92 3h4eL1 GLU 213 HA 0.02 0.06 0.39 -0.75 4.29 4.01 3h4eL1 GLU 213 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 3h4eL1 GLU 213 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 3h4eL1 GLU 213 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 3h4eL1 GLU 213 HG3 0.01 -0.08 0.04 -0.04 2.34 2.26 3h4eL1 MET 214 H 0.06 0.47 -0.17 -0.55 8.47 8.29 3h4eL1 MET 214 HA -0.00 0.08 0.38 -0.75 4.52 4.22 3h4eL1 MET 214 HB2 0.21 0.05 0.02 -0.04 2.15 2.39 3h4eL1 MET 214 HB3 0.11 -0.01 -0.03 -0.04 2.03 2.06 3h4eL1 MET 214 HG2 0.04 0.03 -0.09 -0.04 2.63 2.57 3h4eL1 MET 214 HG3 0.07 0.17 -0.24 -0.04 2.56 2.52 3h4eL1 MET 214 HE3 0.05 -0.00 -0.13 -0.04 2.10 1.97 3h4eL1 MET 215 H 0.13 0.46 -0.27 -0.55 8.47 8.25 3h4eL1 MET 215 HA 0.35 -0.00 0.34 -0.75 4.52 4.45 3h4eL1 MET 215 HB2 0.10 0.08 0.09 -0.04 2.15 2.38 3h4eL1 MET 215 HB3 0.14 -0.08 -0.01 -0.04 2.03 2.04 3h4eL1 MET 215 HG2 0.28 -0.07 -0.08 -0.04 2.63 2.72 3h4eL1 MET 215 HG3 0.16 0.33 0.06 -0.04 2.56 3.07 3h4eL1 MET 215 HE3 0.05 -0.02 -0.03 -0.04 2.10 2.07 3h4eL1 THR 216 H 0.05 0.50 -0.13 -0.55 8.28 8.15 3h4eL1 THR 216 HA 0.04 0.01 0.54 -0.75 4.39 4.22 3h4eL1 THR 216 HB 0.02 0.11 0.13 -0.04 4.32 4.54 3h4eL1 THR 216 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 3h4eL1 ALA 217 H 0.00 0.43 -0.24 -0.55 8.40 8.04 3h4eL1 ALA 217 HA -0.02 0.02 0.33 -0.75 4.34 3.91 3h4eL1 ALA 217 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 3h4eL1 CYS 218 H -0.08 0.34 -0.21 -0.55 8.50 8.00 3h4eL1 CYS 218 HA -0.09 0.20 0.74 -0.75 4.58 4.68 3h4eL1 CYS 218 HB2 -0.31 -0.02 0.10 -0.04 2.97 2.70 3h4eL1 CYS 218 HB3 -0.18 -0.10 0.22 -0.04 2.97 2.86 3h4eL1 GLN 219 H 0.01 0.43 -0.62 -0.55 8.47 7.74 3h4eL1 GLN 219 HA 0.06 -0.00 0.29 -0.75 4.36 3.96