============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 8 0.900 -75.939 52.195 -5.800 -99.200 -91.000 TYR 23 0.840 -87.310 34.479 -1.793 -99.200 -91.000 PHE 24 1.000 -89.788 31.476 7.926 -99.200 -91.000 HIS 26 0.900 -94.112 33.147 -1.978 -99.200 -91.000 TRP 30 1.040 -95.417 26.065 -2.302 -99.200 -91.000 TRP6 30 1.020 -93.639 27.483 -2.954 -99.200 -91.000 TRP 33 1.040 -101.792 25.557 0.527 -99.200 -91.000 TRP6 33 1.020 -100.882 27.121 -0.995 -99.200 -91.000 HIS 41 0.900 -84.909 25.106 -3.730 -99.200 -91.000 TYR 43 0.840 -85.943 26.828 6.824 -99.200 -91.000 HIS 44 0.900 -82.851 24.123 3.051 -99.200 -91.000 HIS 52 0.900 -77.181 36.305 -0.376 -99.200 -91.000 PHE 62 1.000 -64.141 48.226 7.123 -99.200 -91.000 HIS 105 0.900 -71.484 55.041 -6.811 -99.200 -91.000 HIS 110 0.900 -60.798 54.205 -8.151 -99.200 -91.000 TYR 112 0.840 -61.106 48.470 -7.270 -99.200 -91.000 HIS 128 0.900 -84.697 32.123 -5.331 -99.200 -91.000 TYR 131 0.840 -86.003 26.218 -7.054 -99.200 -91.000 TYR 147 0.840 -93.187 21.689 -9.968 -99.200 -91.000 HIS 151 0.900 -91.267 19.820 -6.705 -99.200 -91.000 HIS 153 0.900 -94.767 11.737 -0.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iseE1 GLY 3 HA2 -0.06 -0.18 0.27 -0.51 4.01 3.52 3iseE1 GLY 3 HA3 -0.08 0.12 0.23 -0.51 4.01 3.78 3iseE1 ASP 4 H -0.03 0.07 0.11 -0.55 8.40 8.00 3iseE1 ASP 4 HA -0.01 0.06 0.41 -0.75 4.63 4.34 3iseE1 ASP 4 HB2 -0.03 0.15 0.18 -0.04 2.71 2.97 3iseE1 ASP 4 HB3 0.02 -0.14 0.11 -0.04 2.70 2.65 3iseE1 LYS 5 H 0.01 0.15 0.23 -0.55 8.42 8.25 3iseE1 LYS 5 HA -0.01 0.22 0.41 -0.75 4.32 4.19 3iseE1 LYS 5 HB2 -0.01 0.05 0.19 -0.04 1.87 2.07 3iseE1 LYS 5 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.78 3iseE1 LYS 5 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 3iseE1 LYS 5 HG3 -0.02 0.09 0.08 -0.04 1.46 1.58 3iseE1 LYS 5 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 3iseE1 LYS 5 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 3iseE1 LYS 5 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 3iseE1 LYS 5 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 3iseE1 LYS 6 H 0.07 0.08 -0.07 -0.55 8.42 7.95 3iseE1 LYS 6 HA -0.10 0.16 0.50 -0.75 4.32 4.13 3iseE1 LYS 6 HB2 0.21 -0.01 0.08 -0.04 1.87 2.11 3iseE1 LYS 6 HB3 -0.44 0.04 -0.07 -0.04 1.79 1.27 3iseE1 LYS 6 HG2 -0.22 0.03 0.02 -0.04 1.46 1.26 3iseE1 LYS 6 HG3 -0.07 -0.00 -0.03 -0.04 1.46 1.32 3iseE1 LYS 6 HD2 0.11 -0.00 0.02 -0.04 1.69 1.77 3iseE1 LYS 6 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.63 3iseE1 LYS 6 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 3iseE1 LYS 6 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 3iseE1 VAL 7 H 0.15 0.10 -0.25 -0.55 8.24 7.70 3iseE1 VAL 7 HA 0.29 0.08 0.52 -0.75 4.13 4.27 3iseE1 VAL 7 HB 0.08 0.06 0.08 -0.04 2.12 2.30 3iseE1 VAL 7 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 3iseE1 VAL 7 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 3iseE1 ILE 8 H 0.04 0.52 -0.20 -0.55 8.25 8.06 3iseE1 ILE 8 HA 0.03 -0.01 0.35 -0.75 4.18 3.79 3iseE1 ILE 8 HB -0.00 0.18 0.07 -0.04 1.89 2.09 3iseE1 ILE 8 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.34 3iseE1 ILE 8 HG13 0.01 0.06 -0.03 -0.04 1.21 1.20 3iseE1 ILE 8 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 3iseE1 ILE 8 HD13 -0.02 0.04 -0.11 -0.04 0.88 0.75 3iseE1 GLN 9 H -0.02 0.19 -0.54 -0.55 8.47 7.55 3iseE1 GLN 9 HA -0.04 0.06 0.42 -0.75 4.36 4.05 3iseE1 GLN 9 HB2 -0.14 0.03 0.24 -0.04 2.15 2.23 3iseE1 GLN 9 HB3 -0.22 -0.02 -0.06 -0.04 2.02 1.69 3iseE1 GLN 9 HG2 -0.09 -0.03 0.04 -0.04 2.40 2.28 3iseE1 GLN 9 HG3 -0.06 0.03 0.05 -0.04 2.39 2.36 3iseE1 GLN 9 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 3iseE1 GLN 9 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 3iseE1 HIS 10 H 0.03 0.47 -0.15 -0.55 8.41 8.21 3iseE1 HIS 10 HA -0.02 0.01 0.43 -0.75 4.63 4.30 3iseE1 HIS 10 HB2 0.01 0.15 0.30 -0.04 3.26 3.69 3iseE1 HIS 10 HB3 0.01 -0.07 0.03 -0.04 3.20 3.13 3iseE1 HIS 10 HD2 -0.20 -0.06 -0.09 -0.04 6.97 6.58 3iseE1 HIS 10 HE1 -0.05 -0.01 -0.08 -0.04 7.75 7.56 3iseE1 LEU 11 H 0.10 0.70 -0.02 -0.55 8.37 8.61 3iseE1 LEU 11 HA 0.05 -0.00 0.50 -0.75 4.35 4.14 3iseE1 LEU 11 HB2 0.04 0.10 0.10 -0.04 1.64 1.84 3iseE1 LEU 11 HB3 0.04 -0.02 0.00 -0.04 1.64 1.62 3iseE1 LEU 11 HG 0.07 0.23 -0.05 -0.04 1.64 1.86 3iseE1 LEU 11 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3iseE1 LEU 11 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 3iseE1 ASN 12 H 0.02 0.67 -0.19 -0.55 8.53 8.48 3iseE1 ASN 12 HA 0.01 -0.04 0.41 -0.75 4.76 4.40 3iseE1 ASN 12 HB2 -0.00 0.21 0.23 -0.04 2.88 3.27 3iseE1 ASN 12 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 3iseE1 ASN 12 HD21 0.00 0.27 0.03 -0.04 7.03 7.29 3iseE1 ASN 12 HD22 -0.00 0.10 0.03 -0.04 7.74 7.83 3iseE1 LYS 13 H 0.03 0.31 -0.47 -0.55 8.42 7.74 3iseE1 LYS 13 HA 0.01 0.05 0.58 -0.75 4.32 4.20 3iseE1 LYS 13 HB2 0.01 0.14 0.16 -0.04 1.87 2.13 3iseE1 LYS 13 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 3iseE1 LYS 13 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.35 3iseE1 LYS 13 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 3iseE1 LYS 13 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 3iseE1 LYS 13 HD3 0.08 0.01 0.00 -0.04 1.68 1.73 3iseE1 LYS 13 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3iseE1 LYS 13 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3iseE1 ILE 14 H 0.05 0.68 0.11 -0.55 8.25 8.54 3iseE1 ILE 14 HA 0.03 -0.01 0.48 -0.75 4.18 3.93 3iseE1 ILE 14 HB 0.03 0.09 0.13 -0.04 1.89 2.10 3iseE1 ILE 14 HG12 0.05 0.48 0.16 -0.04 1.49 2.14 3iseE1 ILE 14 HG13 0.02 -0.07 0.00 -0.04 1.21 1.12 3iseE1 ILE 14 HG23 0.01 -0.02 -0.00 -0.04 0.93 0.87 3iseE1 ILE 14 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3iseE1 LEU 15 H 0.02 0.67 -0.22 -0.55 8.37 8.29 3iseE1 LEU 15 HA 0.02 -0.03 0.46 -0.75 4.35 4.05 3iseE1 LEU 15 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 3iseE1 LEU 15 HB3 0.01 0.11 0.18 -0.04 1.64 1.90 3iseE1 LEU 15 HG 0.00 0.11 -0.14 -0.04 1.64 1.57 3iseE1 LEU 15 HD13 0.01 -0.03 0.07 -0.04 0.93 0.94 3iseE1 LEU 15 HD23 0.01 -0.04 -0.08 -0.04 0.89 0.74 3iseE1 GLY 16 H 0.01 0.58 -0.07 -0.55 8.43 8.40 3iseE1 GLY 16 HA2 -0.01 0.04 0.44 -0.51 4.01 3.98 3iseE1 GLY 16 HA3 -0.00 0.05 0.40 -0.51 4.01 3.95 3iseE1 ASN 17 H 0.01 0.50 -0.29 -0.55 8.53 8.21 3iseE1 ASN 17 HA -0.00 -0.02 0.48 -0.75 4.76 4.47 3iseE1 ASN 17 HB2 0.03 0.15 0.15 -0.04 2.88 3.16 3iseE1 ASN 17 HB3 0.03 -0.08 0.04 -0.04 2.79 2.74 3iseE1 ASN 17 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.94 3iseE1 ASN 17 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 3iseE1 GLU 18 H 0.02 0.54 -0.09 -0.55 8.60 8.52 3iseE1 GLU 18 HA 0.02 -0.02 0.57 -0.75 4.29 4.10 3iseE1 GLU 18 HB2 0.03 0.10 0.23 -0.04 2.09 2.41 3iseE1 GLU 18 HB3 0.04 0.04 0.13 -0.04 1.99 2.17 3iseE1 GLU 18 HG2 0.05 0.18 0.04 -0.04 2.34 2.58 3iseE1 GLU 18 HG3 0.09 -0.06 -0.08 -0.04 2.34 2.25 3iseE1 LEU 19 H -0.01 0.64 0.04 -0.55 8.37 8.49 3iseE1 LEU 19 HA -0.04 -0.03 0.32 -0.75 4.35 3.85 3iseE1 LEU 19 HB2 -0.02 0.16 0.17 -0.04 1.64 1.90 3iseE1 LEU 19 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.52 3iseE1 LEU 19 HG -0.01 0.15 0.03 -0.04 1.64 1.77 3iseE1 LEU 19 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.89 3iseE1 LEU 19 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.80 3iseE1 ILE 20 H -0.04 0.47 -0.23 -0.55 8.25 7.90 3iseE1 ILE 20 HA -0.07 0.03 0.45 -0.75 4.18 3.84 3iseE1 ILE 20 HB -0.05 0.18 0.10 -0.04 1.89 2.09 3iseE1 ILE 20 HG12 -0.03 0.06 -0.23 -0.04 1.49 1.24 3iseE1 ILE 20 HG13 -0.03 0.11 0.07 -0.04 1.21 1.32 3iseE1 ILE 20 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.55 3iseE1 ILE 20 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.72 3iseE1 ALA 21 H -0.12 0.45 -0.20 -0.55 8.40 7.97 3iseE1 ALA 21 HA -0.55 -0.05 0.38 -0.75 4.34 3.36 3iseE1 ALA 21 HB3 -0.33 0.03 0.15 -0.04 1.41 1.22 3iseE1 ILE 22 H -0.13 0.75 0.03 -0.55 8.25 8.34 3iseE1 ILE 22 HA -0.04 0.02 0.43 -0.75 4.18 3.84 3iseE1 ILE 22 HB -0.07 0.17 0.13 -0.04 1.89 2.08 3iseE1 ILE 22 HG12 -0.04 -0.04 -0.13 -0.04 1.49 1.24 3iseE1 ILE 22 HG13 -0.05 0.18 -0.10 -0.04 1.21 1.20 3iseE1 ILE 22 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3iseE1 ILE 22 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 3iseE1 ASN 23 H -0.09 0.45 -0.22 -0.55 8.53 8.12 3iseE1 ASN 23 HA -0.00 0.00 0.38 -0.75 4.76 4.38 3iseE1 ASN 23 HB2 -0.07 0.13 0.14 -0.04 2.88 3.03 3iseE1 ASN 23 HB3 -0.05 -0.06 0.03 -0.04 2.79 2.66 3iseE1 ASN 23 HD21 -0.06 0.00 0.00 -0.04 7.03 6.93 3iseE1 ASN 23 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 3iseE1 GLN 24 H -0.16 0.65 -0.00 -0.55 8.47 8.40 3iseE1 GLN 24 HA -0.19 -0.02 0.38 -0.75 4.36 3.78 3iseE1 GLN 24 HB2 -0.13 -0.07 0.13 -0.04 2.15 2.04 3iseE1 GLN 24 HB3 -0.24 0.10 0.20 -0.04 2.02 2.03 3iseE1 GLN 24 HG2 0.06 -0.02 -0.21 -0.04 2.40 2.19 3iseE1 GLN 24 HG3 -0.33 0.01 -0.00 -0.04 2.39 2.03 3iseE1 GLN 24 HE21 0.20 0.15 -0.31 -0.04 6.97 6.97 3iseE1 GLN 24 HE22 0.39 -0.07 -0.17 -0.04 7.69 7.80 3iseE1 TYR 25 H -0.12 0.81 -0.03 -0.55 8.29 8.40 3iseE1 TYR 25 HA 0.10 -0.04 0.48 -0.75 4.56 4.35 3iseE1 TYR 25 HB2 0.06 0.13 0.09 -0.04 3.06 3.30 3iseE1 TYR 25 HB3 0.10 0.05 0.06 -0.04 2.98 3.15 3iseE1 TYR 25 HD2 0.08 -0.02 -0.27 -0.04 7.15 6.90 3iseE1 TYR 25 HE2 0.17 -0.03 -0.00 -0.04 6.85 6.95 3iseE1 PHE 26 H 0.21 0.50 -0.13 -0.55 8.34 8.36 3iseE1 PHE 26 HA 0.09 0.05 0.48 -0.75 4.62 4.48 3iseE1 PHE 26 HB2 -0.00 0.19 0.15 -0.04 3.15 3.45 3iseE1 PHE 26 HB3 -0.01 0.02 0.10 -0.04 3.06 3.13 3iseE1 PHE 26 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.13 3iseE1 PHE 26 HE2 0.11 -0.01 -0.01 -0.04 7.38 7.42 3iseE1 PHE 26 HZ 0.10 -0.00 -0.01 -0.04 7.32 7.37 3iseE1 LEU 27 H 0.09 0.58 -0.10 -0.55 8.37 8.39 3iseE1 LEU 27 HA 0.03 0.02 0.47 -0.75 4.35 4.12 3iseE1 LEU 27 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 3iseE1 LEU 27 HB3 -0.12 0.12 0.18 -0.04 1.64 1.78 3iseE1 LEU 27 HG -0.09 -0.02 -0.15 -0.04 1.64 1.33 3iseE1 LEU 27 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.83 3iseE1 LEU 27 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 3iseE1 HIS 28 H -0.14 0.63 -0.04 -0.55 8.41 8.32 3iseE1 HIS 28 HA -0.47 -0.04 0.35 -0.75 4.63 3.71 3iseE1 HIS 28 HB2 -0.01 0.10 0.17 -0.04 3.26 3.48 3iseE1 HIS 28 HB3 -0.66 -0.08 -0.05 -0.04 3.20 2.36 3iseE1 HIS 28 HD2 -0.27 -0.00 -0.02 -0.04 6.97 6.64 3iseE1 HIS 28 HE1 0.07 0.07 0.13 -0.04 7.75 7.98 3iseE1 SER 29 H 0.07 0.69 -0.29 -0.55 8.46 8.38 3iseE1 SER 29 HA 0.31 -0.04 0.47 -0.75 4.49 4.46 3iseE1 SER 29 HB2 0.03 0.06 -0.05 -0.04 3.95 3.95 3iseE1 SER 29 HB3 -0.27 0.23 0.19 -0.04 3.93 4.04 3iseE1 ARG 30 H -0.16 0.58 -0.09 -0.55 8.46 8.23 3iseE1 ARG 30 HA -0.12 -0.01 0.31 -0.75 4.34 3.76 3iseE1 ARG 30 HB2 -0.09 0.12 0.19 -0.04 1.90 2.08 3iseE1 ARG 30 HB3 -0.08 -0.05 0.03 -0.04 1.80 1.66 3iseE1 ARG 30 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 3iseE1 ARG 30 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 3iseE1 ARG 30 HD2 -0.22 -0.12 -0.19 -0.04 3.22 2.64 3iseE1 ARG 30 HD3 -0.68 0.23 0.08 -0.04 3.22 2.81 3iseE1 MET 31 H -0.27 0.55 -0.27 -0.55 8.47 7.94 3iseE1 MET 31 HA -0.62 0.03 0.47 -0.75 4.52 3.65 3iseE1 MET 31 HB2 -0.64 0.09 0.14 -0.04 2.15 1.70 3iseE1 MET 31 HB3 -1.29 -0.07 -0.07 -0.04 2.03 0.56 3iseE1 MET 31 HG2 -0.40 -0.03 -0.03 -0.04 2.63 2.13 3iseE1 MET 31 HG3 -0.27 0.11 -0.04 -0.04 2.56 2.32 3iseE1 MET 31 HE3 -0.25 0.02 -0.14 -0.04 2.10 1.70 3iseE1 TRP 32 H -0.26 0.73 0.03 -0.55 7.97 7.92 3iseE1 TRP 32 HA 0.02 -0.03 0.47 -0.75 4.62 4.32 3iseE1 TRP 32 HB2 -0.03 0.18 0.12 -0.04 3.23 3.46 3iseE1 TRP 32 HB3 0.04 0.07 0.02 -0.04 3.23 3.32 3iseE1 TRP 32 HD1 0.41 0.01 0.03 -0.04 7.22 7.63 3iseE1 TRP 32 HE1 0.22 -0.17 0.01 -0.04 10.20 10.22 3iseE1 TRP 32 HE3 0.05 0.10 -0.36 -0.04 7.59 7.34 3iseE1 TRP 32 HZ2 0.01 -0.01 0.05 -0.04 7.44 7.45 3iseE1 TRP 32 HZ3 0.10 0.01 -0.11 -0.04 7.13 7.09 3iseE1 TRP 32 HH2 0.01 -0.02 -0.12 -0.04 7.19 7.02 3iseE1 ASN 33 H 0.04 0.65 -0.23 -0.55 8.53 8.44 3iseE1 ASN 33 HA 0.06 -0.05 0.30 -0.75 4.76 4.33 3iseE1 ASN 33 HB2 -0.06 0.08 0.13 -0.04 2.88 2.99 3iseE1 ASN 33 HB3 -0.03 -0.02 -0.06 -0.04 2.79 2.64 3iseE1 ASN 33 HD21 -0.13 -0.04 -0.14 -0.04 7.03 6.68 3iseE1 ASN 33 HD22 -0.11 -0.01 -0.11 -0.04 7.74 7.47 3iseE1 ASP 34 H -0.15 0.65 -0.09 -0.55 8.40 8.26 3iseE1 ASP 34 HA -0.01 -0.00 0.50 -0.75 4.63 4.35 3iseE1 ASP 34 HB2 -0.15 0.02 0.17 -0.04 2.71 2.71 3iseE1 ASP 34 HB3 -0.44 0.12 0.23 -0.04 2.70 2.57 3iseE1 TRP 35 H -0.01 0.43 -0.28 -0.55 7.97 7.57 3iseE1 TRP 35 HA 0.05 0.11 0.65 -0.75 4.62 4.68 3iseE1 TRP 35 HB2 0.17 0.01 0.10 -0.04 3.23 3.47 3iseE1 TRP 35 HB3 0.10 -0.06 0.17 -0.04 3.23 3.39 3iseE1 TRP 35 HD1 0.03 0.06 -0.10 -0.04 7.22 7.17 3iseE1 TRP 35 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.12 3iseE1 TRP 35 HE3 0.26 -0.02 -0.07 -0.04 7.59 7.72 3iseE1 TRP 35 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.34 3iseE1 TRP 35 HZ3 -0.17 -0.16 -0.24 -0.04 7.13 6.52 3iseE1 TRP 35 HH2 -0.11 -0.07 -0.37 -0.04 7.19 6.60 3iseE1 GLY 36 H 0.16 0.41 -0.53 -0.55 8.43 7.92 3iseE1 GLY 36 HA2 0.11 0.02 0.34 -0.51 4.01 3.97 3iseE1 GLY 36 HA3 0.12 0.05 0.53 -0.51 4.01 4.20 3iseE1 LEU 37 H 0.24 0.55 -0.14 -0.55 8.37 8.47 3iseE1 LEU 37 HA 0.05 0.23 0.85 -0.75 4.35 4.74 3iseE1 LEU 37 HB2 0.35 -0.04 0.20 -0.04 1.64 2.11 3iseE1 LEU 37 HB3 -0.04 -0.10 0.18 -0.04 1.64 1.63 3iseE1 LEU 37 HG 0.31 0.12 -0.16 -0.04 1.64 1.86 3iseE1 LEU 37 HD13 0.45 -0.05 0.02 -0.04 0.93 1.32 3iseE1 LEU 37 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 3iseE1 LYS 38 H 0.05 0.66 0.07 -0.55 8.42 8.65 3iseE1 LYS 38 HA 0.05 -0.01 -0.05 -0.75 4.32 3.55 3iseE1 LYS 38 HB2 0.06 0.25 0.14 -0.04 1.87 2.27 3iseE1 LYS 38 HB3 0.03 -0.09 0.03 -0.04 1.79 1.71 3iseE1 LYS 38 HG2 0.03 -0.05 -0.00 -0.04 1.46 1.40 3iseE1 LYS 38 HG3 0.07 0.01 -0.09 -0.04 1.46 1.41 3iseE1 LYS 38 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 3iseE1 LYS 38 HD3 0.04 0.04 0.04 -0.04 1.68 1.75 3iseE1 LYS 38 HE2 0.09 0.14 0.09 -0.04 2.99 3.26 3iseE1 LYS 38 HE3 0.07 -0.06 0.07 -0.04 2.99 3.03 3iseE1 ARG 39 H 0.01 0.41 -0.43 -0.55 8.46 7.89 3iseE1 ARG 39 HA 0.03 0.01 0.39 -0.75 4.34 4.02 3iseE1 ARG 39 HB2 -0.02 0.19 -0.34 -0.04 1.90 1.69 3iseE1 ARG 39 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 3iseE1 ARG 39 HG2 0.06 -0.08 -0.07 -0.04 1.67 1.54 3iseE1 ARG 39 HG3 0.01 -0.13 0.03 -0.04 1.67 1.54 3iseE1 ARG 39 HD2 -0.14 0.31 0.13 -0.04 3.22 3.48 3iseE1 ARG 39 HD3 -0.40 0.04 0.07 -0.04 3.22 2.90 3iseE1 LEU 40 H -0.12 0.34 -0.09 -0.55 8.37 7.95 3iseE1 LEU 40 HA -0.23 0.03 0.60 -0.75 4.35 4.00 3iseE1 LEU 40 HB2 -0.78 0.17 0.14 -0.04 1.64 1.13 3iseE1 LEU 40 HB3 -1.93 -0.05 -0.01 -0.04 1.64 -0.40 3iseE1 LEU 40 HG -0.55 0.00 0.02 -0.04 1.64 1.07 3iseE1 LEU 40 HD13 -0.66 0.02 0.02 -0.04 0.93 0.26 3iseE1 LEU 40 HD23 -0.84 -0.02 0.01 -0.04 0.89 -0.01 3iseE1 GLY 41 H 0.03 0.60 -0.16 -0.55 8.43 8.36 3iseE1 GLY 41 HA2 0.28 0.03 0.46 -0.51 4.01 4.28 3iseE1 GLY 41 HA3 0.10 0.10 0.21 -0.51 4.01 3.91 3iseE1 ALA 42 H 0.03 0.49 -0.24 -0.55 8.40 8.14 3iseE1 ALA 42 HA -0.10 0.04 0.39 -0.75 4.34 3.92 3iseE1 ALA 42 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3iseE1 HIS 43 H 0.14 0.54 -0.05 -0.55 8.41 8.49 3iseE1 HIS 43 HA 0.11 0.02 0.43 -0.75 4.63 4.43 3iseE1 HIS 43 HB2 -0.00 0.11 0.17 -0.04 3.26 3.50 3iseE1 HIS 43 HB3 -0.05 0.05 0.14 -0.04 3.20 3.29 3iseE1 HIS 43 HD2 -0.09 0.02 0.03 -0.04 6.97 6.89 3iseE1 HIS 43 HE1 -1.16 -0.00 -0.02 -0.04 7.75 6.53 3iseE1 GLU 44 H 0.16 0.64 -0.26 -0.55 8.60 8.60 3iseE1 GLU 44 HA 0.10 -0.04 0.35 -0.75 4.29 3.95 3iseE1 GLU 44 HB2 0.46 -0.01 0.07 -0.04 2.09 2.58 3iseE1 GLU 44 HB3 0.37 0.15 0.10 -0.04 1.99 2.57 3iseE1 GLU 44 HG2 0.52 -0.09 -0.14 -0.04 2.34 2.59 3iseE1 GLU 44 HG3 0.26 0.12 0.05 -0.04 2.34 2.73 3iseE1 TYR 45 H 0.08 0.38 -0.38 -0.55 8.29 7.82 3iseE1 TYR 45 HA -0.13 0.02 0.57 -0.75 4.56 4.26 3iseE1 TYR 45 HB2 -0.22 0.06 0.14 -0.04 3.06 2.99 3iseE1 TYR 45 HB3 -0.33 0.22 0.25 -0.04 2.98 3.07 3iseE1 TYR 45 HD2 -0.57 0.04 -0.03 -0.04 7.15 6.56 3iseE1 TYR 45 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.84 3iseE1 HIS 46 H -0.18 0.50 -0.10 -0.55 8.41 8.09 3iseE1 HIS 46 HA -0.21 -0.00 0.51 -0.75 4.63 4.17 3iseE1 HIS 46 HB2 -0.28 0.12 0.19 -0.04 3.26 3.25 3iseE1 HIS 46 HB3 -0.18 -0.06 0.06 -0.04 3.20 2.98 3iseE1 HIS 46 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.90 3iseE1 HIS 46 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 3iseE1 GLU 47 H -0.18 0.56 -0.08 -0.55 8.60 8.35 3iseE1 GLU 47 HA -0.25 -0.01 0.39 -0.75 4.29 3.67 3iseE1 GLU 47 HB2 -0.19 0.18 0.15 -0.04 2.09 2.19 3iseE1 GLU 47 HB3 -0.55 -0.06 0.01 -0.04 1.99 1.35 3iseE1 GLU 47 HG2 -0.34 0.21 0.02 -0.04 2.34 2.19 3iseE1 GLU 47 HG3 -0.23 -0.05 0.00 -0.04 2.34 2.02 3iseE1 SER 48 H -0.02 0.44 -0.39 -0.55 8.46 7.95 3iseE1 SER 48 HA 0.20 0.00 0.43 -0.75 4.49 4.36 3iseE1 SER 48 HB2 0.18 0.04 -0.01 -0.04 3.95 4.11 3iseE1 SER 48 HB3 -0.01 0.10 0.17 -0.04 3.93 4.15 3iseE1 ILE 49 H -0.24 0.63 0.05 -0.55 8.25 8.13 3iseE1 ILE 49 HA -0.11 -0.03 0.51 -0.75 4.18 3.80 3iseE1 ILE 49 HB -0.14 0.12 0.14 -0.04 1.89 1.97 3iseE1 ILE 49 HG12 -0.68 0.25 0.15 -0.04 1.49 1.18 3iseE1 ILE 49 HG13 -0.46 -0.03 0.00 -0.04 1.21 0.68 3iseE1 ILE 49 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.73 3iseE1 ILE 49 HD13 -0.19 -0.02 0.02 -0.04 0.88 0.65 3iseE1 ASP 50 H -0.12 0.67 -0.17 -0.55 8.40 8.23 3iseE1 ASP 50 HA -0.19 0.01 0.47 -0.75 4.63 4.16 3iseE1 ASP 50 HB2 -0.16 0.17 0.10 -0.04 2.71 2.78 3iseE1 ASP 50 HB3 -0.33 -0.07 -0.05 -0.04 2.70 2.21 3iseE1 GLU 51 H -0.10 0.50 -0.24 -0.55 8.60 8.22 3iseE1 GLU 51 HA -0.13 -0.01 0.46 -0.75 4.29 3.85 3iseE1 GLU 51 HB2 -0.01 0.17 0.14 -0.04 2.09 2.36 3iseE1 GLU 51 HB3 0.01 -0.08 0.14 -0.04 1.99 2.03 3iseE1 GLU 51 HG2 0.09 0.25 0.12 -0.04 2.34 2.75 3iseE1 GLU 51 HG3 0.18 -0.05 -0.02 -0.04 2.34 2.41 3iseE1 MET 52 H -0.08 0.40 -0.16 -0.55 8.47 8.08 3iseE1 MET 52 HA -0.03 0.04 0.64 -0.75 4.52 4.41 3iseE1 MET 52 HB2 -0.06 0.12 0.12 -0.04 2.15 2.29 3iseE1 MET 52 HB3 -0.04 -0.03 0.07 -0.04 2.03 1.99 3iseE1 MET 52 HG2 -0.05 -0.05 0.00 -0.04 2.63 2.50 3iseE1 MET 52 HG3 -0.05 0.25 0.06 -0.04 2.56 2.79 3iseE1 MET 52 HE3 -0.02 -0.00 -0.18 -0.04 2.10 1.86 3iseE1 LYS 53 H -0.11 0.48 -0.15 -0.55 8.42 8.09 3iseE1 LYS 53 HA -0.01 0.03 0.56 -0.75 4.32 4.15 3iseE1 LYS 53 HB2 -0.14 0.22 0.18 -0.04 1.87 2.08 3iseE1 LYS 53 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 3iseE1 LYS 53 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 3iseE1 LYS 53 HG3 -0.06 0.16 0.10 -0.04 1.46 1.61 3iseE1 LYS 53 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 3iseE1 LYS 53 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 3iseE1 LYS 53 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3iseE1 LYS 53 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 3iseE1 HIS 54 H -0.07 0.34 -0.30 -0.55 8.41 7.83 3iseE1 HIS 54 HA 0.01 0.05 0.59 -0.75 4.63 4.53 3iseE1 HIS 54 HB2 0.01 0.13 0.19 -0.04 3.26 3.55 3iseE1 HIS 54 HB3 0.02 -0.05 0.04 -0.04 3.20 3.16 3iseE1 HIS 54 HD2 0.01 -0.03 -0.12 -0.04 6.97 6.79 3iseE1 HIS 54 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.66 3iseE1 ALA 55 H 0.06 0.48 -0.14 -0.55 8.40 8.25 3iseE1 ALA 55 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 3iseE1 ALA 55 HB3 0.01 0.04 0.12 -0.04 1.41 1.55 3iseE1 ASP 56 H 0.03 0.42 -0.37 -0.55 8.40 7.92 3iseE1 ASP 56 HA 0.01 0.02 0.41 -0.75 4.63 4.32 3iseE1 ASP 56 HB2 0.00 0.06 0.09 -0.04 2.71 2.83 3iseE1 ASP 56 HB3 0.02 0.08 0.13 -0.04 2.70 2.89 3iseE1 LYS 57 H 0.05 0.44 -0.22 -0.55 8.42 8.13 3iseE1 LYS 57 HA 0.03 0.01 0.42 -0.75 4.32 4.02 3iseE1 LYS 57 HB2 0.07 0.11 0.23 -0.04 1.87 2.23 3iseE1 LYS 57 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 3iseE1 LYS 57 HG2 0.06 0.26 0.14 -0.04 1.46 1.88 3iseE1 LYS 57 HG3 0.05 -0.05 0.05 -0.04 1.46 1.47 3iseE1 LYS 57 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 3iseE1 LYS 57 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 3iseE1 LYS 57 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3iseE1 LYS 57 HE3 0.02 0.03 0.00 -0.04 2.99 3.01 3iseE1 LEU 58 H 0.04 0.72 -0.10 -0.55 8.37 8.48 3iseE1 LEU 58 HA 0.03 -0.05 0.35 -0.75 4.35 3.93 3iseE1 LEU 58 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 3iseE1 LEU 58 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.54 3iseE1 LEU 58 HG 0.03 0.04 0.04 -0.04 1.64 1.70 3iseE1 LEU 58 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.69 3iseE1 LEU 58 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 3iseE1 ILE 59 H 0.03 0.64 -0.15 -0.55 8.25 8.22 3iseE1 ILE 59 HA 0.02 -0.06 0.36 -0.75 4.18 3.75 3iseE1 ILE 59 HB 0.02 0.12 0.15 -0.04 1.89 2.13 3iseE1 ILE 59 HG12 0.01 -0.10 -0.01 -0.04 1.49 1.35 3iseE1 ILE 59 HG13 0.02 0.09 0.09 -0.04 1.21 1.37 3iseE1 ILE 59 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 3iseE1 ILE 59 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.74 3iseE1 GLU 60 H 0.03 0.58 -0.16 -0.55 8.60 8.51 3iseE1 GLU 60 HA 0.04 0.03 0.43 -0.75 4.29 4.03 3iseE1 GLU 60 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 3iseE1 GLU 60 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 3iseE1 GLU 60 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 3iseE1 GLU 60 HG3 0.02 0.11 0.09 -0.04 2.34 2.52 3iseE1 ARG 61 H 0.05 0.51 -0.18 -0.55 8.46 8.29 3iseE1 ARG 61 HA 0.15 0.02 0.44 -0.75 4.34 4.19 3iseE1 ARG 61 HB2 0.05 0.05 0.09 -0.04 1.90 2.04 3iseE1 ARG 61 HB3 0.06 0.13 0.15 -0.04 1.80 2.09 3iseE1 ARG 61 HG2 0.06 -0.05 -0.03 -0.04 1.67 1.62 3iseE1 ARG 61 HG3 0.10 -0.02 -0.15 -0.04 1.67 1.56 3iseE1 ARG 61 HD2 0.21 0.02 0.03 -0.04 3.22 3.44 3iseE1 ARG 61 HD3 0.07 0.02 -0.05 -0.04 3.22 3.22 3iseE1 ILE 62 H 0.05 0.57 -0.07 -0.55 8.25 8.25 3iseE1 ILE 62 HA 0.04 -0.04 0.26 -0.75 4.18 3.68 3iseE1 ILE 62 HB 0.03 0.13 0.03 -0.04 1.89 2.03 3iseE1 ILE 62 HG12 0.03 -0.06 -0.05 -0.04 1.49 1.37 3iseE1 ILE 62 HG13 0.04 0.07 -0.00 -0.04 1.21 1.28 3iseE1 ILE 62 HG23 0.01 0.03 -0.52 -0.04 0.93 0.40 3iseE1 ILE 62 HD13 0.02 -0.02 -0.24 -0.04 0.88 0.60 3iseE1 LEU 63 H 0.06 0.44 -0.35 -0.55 8.37 7.98 3iseE1 LEU 63 HA 0.03 0.14 0.36 -0.75 4.35 4.13 3iseE1 LEU 63 HB2 0.05 0.17 0.20 -0.04 1.64 2.02 3iseE1 LEU 63 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 3iseE1 LEU 63 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 3iseE1 LEU 63 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 3iseE1 LEU 63 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3iseE1 PHE 64 H 0.20 0.43 -0.16 -0.55 8.34 8.27 3iseE1 PHE 64 HA 0.00 0.02 0.41 -0.75 4.62 4.31 3iseE1 PHE 64 HB2 0.01 -0.02 0.13 -0.04 3.15 3.22 3iseE1 PHE 64 HB3 0.01 0.05 0.21 -0.04 3.06 3.29 3iseE1 PHE 64 HD2 0.01 -0.01 0.02 -0.04 7.28 7.26 3iseE1 PHE 64 HE2 0.01 -0.05 -0.00 -0.04 7.38 7.30 3iseE1 PHE 64 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 3iseE1 LEU 65 H 0.03 0.53 -0.21 -0.55 8.37 8.17 3iseE1 LEU 65 HA -0.38 0.07 0.60 -0.75 4.35 3.88 3iseE1 LEU 65 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 3iseE1 LEU 65 HB3 -0.07 -0.07 0.13 -0.04 1.64 1.59 3iseE1 LEU 65 HG 0.11 0.11 0.02 -0.04 1.64 1.84 3iseE1 LEU 65 HD13 0.05 -0.06 -0.10 -0.04 0.93 0.77 3iseE1 LEU 65 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.75 3iseE1 GLU 66 H -0.07 0.33 -0.66 -0.55 8.60 7.66 3iseE1 GLU 66 HA -0.04 0.09 0.31 -0.75 4.29 3.90 3iseE1 GLU 66 HB2 -0.10 0.16 -0.47 -0.04 2.09 1.64 3iseE1 GLU 66 HB3 -0.05 -0.09 0.22 -0.04 1.99 2.03 3iseE1 GLU 66 HG2 -0.04 -0.09 0.06 -0.04 2.34 2.22 3iseE1 GLU 66 HG3 -0.05 0.09 0.04 -0.04 2.34 2.38 3iseE1 GLY 67 H -0.02 0.32 -0.23 -0.55 8.43 7.96 3iseE1 GLY 67 HA2 -0.02 0.13 0.74 -0.51 4.01 4.36 3iseE1 GLY 67 HA3 -0.01 -0.09 0.25 -0.51 4.01 3.66 3iseE1 LEU 68 H -0.01 0.13 0.08 -0.55 8.37 8.02 3iseE1 LEU 68 HA -0.00 0.26 0.87 -0.75 4.35 4.73 3iseE1 LEU 68 HB2 -0.01 -0.07 0.10 -0.04 1.64 1.62 3iseE1 LEU 68 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 3iseE1 LEU 68 HG -0.01 0.02 -0.23 -0.04 1.64 1.38 3iseE1 LEU 68 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3iseE1 LEU 68 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 3iseE1 PRO 69 HA 0.01 0.03 0.50 -0.51 4.44 4.47 3iseE1 PRO 69 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.20 3iseE1 PRO 69 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 3iseE1 PRO 69 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 3iseE1 PRO 69 HG3 0.02 0.07 -0.00 -0.04 2.03 2.07 3iseE1 PRO 69 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3iseE1 PRO 69 HD3 0.01 0.36 0.12 -0.04 3.65 4.09 3iseE1 ASN 70 H 0.00 0.17 0.15 -0.55 8.53 8.30 3iseE1 ASN 70 HA -0.01 0.14 0.83 -0.75 4.76 4.96 3iseE1 ASN 70 HB2 -0.01 0.10 0.06 -0.04 2.88 2.99 3iseE1 ASN 70 HB3 -0.01 0.04 0.26 -0.04 2.79 3.05 3iseE1 ASN 70 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3iseE1 ASN 70 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 3iseE1 LEU 71 H -0.01 0.27 0.08 -0.55 8.37 8.17 3iseE1 LEU 71 HA -0.01 0.22 0.79 -0.75 4.35 4.59 3iseE1 LEU 71 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 3iseE1 LEU 71 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 3iseE1 LEU 71 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 3iseE1 LEU 71 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 3iseE1 LEU 71 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 3iseE1 GLN 72 H -0.01 -0.01 -0.16 -0.55 8.47 7.74 3iseE1 GLN 72 HA -0.01 0.19 0.54 -0.75 4.36 4.33 3iseE1 GLN 72 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 3iseE1 GLN 72 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 3iseE1 GLN 72 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 3iseE1 GLN 72 HG3 -0.01 0.01 -0.20 -0.04 2.39 2.15 3iseE1 GLN 72 HE21 -0.01 0.00 0.04 -0.04 6.97 6.95 3iseE1 GLN 72 HE22 -0.01 0.01 0.14 -0.04 7.69 7.78 3iseE1 ASP 73 H -0.01 0.07 -0.17 -0.55 8.40 7.75 3iseE1 ASP 73 HA -0.01 0.12 0.63 -0.75 4.63 4.61 3iseE1 ASP 73 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 3iseE1 ASP 73 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 3iseE1 LEU 74 H -0.02 0.26 0.13 -0.55 8.37 8.19 3iseE1 LEU 74 HA -0.02 0.12 0.82 -0.75 4.35 4.51 3iseE1 LEU 74 HB2 -0.02 0.04 -0.10 -0.04 1.64 1.52 3iseE1 LEU 74 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 3iseE1 LEU 74 HG -0.03 0.15 -0.11 -0.04 1.64 1.61 3iseE1 LEU 74 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.71 3iseE1 LEU 74 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 3iseE1 GLY 75 H -0.02 0.14 -0.01 -0.55 8.43 8.00 3iseE1 GLY 75 HA2 -0.01 0.10 0.53 -0.51 4.01 4.12 3iseE1 GLY 75 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 3iseE1 LYS 76 H -0.01 0.09 0.09 -0.55 8.42 8.04 3iseE1 LYS 76 HA -0.01 0.08 0.27 -0.75 4.32 3.91 3iseE1 LYS 76 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 3iseE1 LYS 76 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 3iseE1 LYS 76 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.33 3iseE1 LYS 76 HG3 0.00 0.21 -0.11 -0.04 1.46 1.52 3iseE1 LYS 76 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3iseE1 LYS 76 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 3iseE1 LYS 76 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 3iseE1 LYS 76 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3iseE1 LEU 77 H -0.02 0.15 0.19 -0.55 8.37 8.14 3iseE1 LEU 77 HA -0.04 0.08 0.60 -0.75 4.35 4.24 3iseE1 LEU 77 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.69 3iseE1 LEU 77 HB3 -0.06 -0.02 -0.11 -0.04 1.64 1.41 3iseE1 LEU 77 HG -0.08 -0.03 -0.06 -0.04 1.64 1.43 3iseE1 LEU 77 HD13 -0.05 0.04 -0.01 -0.04 0.93 0.87 3iseE1 LEU 77 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 3iseE1 LEU 78 H -0.00 0.18 0.08 -0.55 8.37 8.08 3iseE1 LEU 78 HA 0.04 0.15 0.81 -0.75 4.35 4.60 3iseE1 LEU 78 HB2 0.09 -0.02 0.18 -0.04 1.64 1.86 3iseE1 LEU 78 HB3 0.07 -0.03 0.08 -0.04 1.64 1.72 3iseE1 LEU 78 HG 0.03 0.05 -0.01 -0.04 1.64 1.67 3iseE1 LEU 78 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 3iseE1 LEU 78 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 3iseE1 ILE 79 H 0.04 0.27 -0.07 -0.55 8.25 7.94 3iseE1 ILE 79 HA 0.19 0.13 0.85 -0.75 4.18 4.60 3iseE1 ILE 79 HB 0.04 0.01 0.13 -0.04 1.89 2.03 3iseE1 ILE 79 HG12 -0.01 -0.05 -0.29 -0.04 1.49 1.10 3iseE1 ILE 79 HG13 -0.02 0.04 -0.05 -0.04 1.21 1.14 3iseE1 ILE 79 HG23 0.03 0.06 -0.08 -0.04 0.93 0.90 3iseE1 ILE 79 HD13 -0.13 0.02 -0.13 -0.04 0.88 0.60 3iseE1 GLY 80 H 0.37 0.11 0.06 -0.55 8.43 8.42 3iseE1 GLY 80 HA2 0.06 0.10 0.26 -0.51 4.01 3.92 3iseE1 GLY 80 HA3 -0.00 -0.12 0.03 -0.51 4.01 3.41 3iseE1 GLU 81 H 0.05 -0.07 0.17 -0.55 8.60 8.20 3iseE1 GLU 81 HA 0.17 0.29 0.79 -0.75 4.29 4.78 3iseE1 GLU 81 HB2 0.05 -0.06 0.03 -0.04 2.09 2.06 3iseE1 GLU 81 HB3 0.07 0.02 0.14 -0.04 1.99 2.17 3iseE1 GLU 81 HG2 0.08 0.03 0.02 -0.04 2.34 2.43 3iseE1 GLU 81 HG3 0.07 0.15 -0.36 -0.04 2.34 2.16 3iseE1 ASN 82 H 0.07 -0.03 0.22 -0.55 8.53 8.23 3iseE1 ASN 82 HA -0.05 0.27 0.41 -0.75 4.76 4.64 3iseE1 ASN 82 HB2 -0.05 0.02 0.19 -0.04 2.88 3.00 3iseE1 ASN 82 HB3 -0.07 0.25 0.02 -0.04 2.79 2.95 3iseE1 ASN 82 HD21 0.00 0.06 -0.01 -0.04 7.03 7.04 3iseE1 ASN 82 HD22 -0.01 0.14 -0.14 -0.04 7.74 7.69 3iseE1 THR 83 H 0.19 0.29 0.12 -0.55 8.28 8.33 3iseE1 THR 83 HA 0.70 0.10 0.35 -0.75 4.39 4.79 3iseE1 THR 83 HB 0.22 -0.01 0.09 -0.04 4.32 4.58 3iseE1 THR 83 HG23 0.27 0.02 -0.03 -0.04 1.22 1.44 3iseE1 GLN 84 H 0.08 0.08 -0.28 -0.55 8.47 7.80 3iseE1 GLN 84 HA 0.04 0.17 0.51 -0.75 4.36 4.32 3iseE1 GLN 84 HB2 -0.00 0.03 0.06 -0.04 2.15 2.19 3iseE1 GLN 84 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 3iseE1 GLN 84 HG2 -0.01 0.02 -0.11 -0.04 2.40 2.26 3iseE1 GLN 84 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 3iseE1 GLN 84 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 3iseE1 GLN 84 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 3iseE1 GLU 85 H 0.04 0.08 -0.04 -0.55 8.60 8.14 3iseE1 GLU 85 HA 0.02 0.15 0.53 -0.75 4.29 4.23 3iseE1 GLU 85 HB2 0.03 -0.18 0.26 -0.04 2.09 2.15 3iseE1 GLU 85 HB3 0.03 -0.00 0.07 -0.04 1.99 2.05 3iseE1 GLU 85 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 3iseE1 GLU 85 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 3iseE1 MET 86 H 0.02 0.48 -0.24 -0.55 8.47 8.19 3iseE1 MET 86 HA -0.25 0.01 0.43 -0.75 4.52 3.96 3iseE1 MET 86 HB2 -0.08 0.11 0.08 -0.04 2.15 2.22 3iseE1 MET 86 HB3 -0.96 0.05 -0.01 -0.04 2.03 1.07 3iseE1 MET 86 HG2 -0.99 0.04 -0.04 -0.04 2.63 1.60 3iseE1 MET 86 HG3 -0.22 -0.25 -0.12 -0.04 2.56 1.93 3iseE1 MET 86 HE3 -1.91 0.01 -0.07 -0.04 2.10 0.09 3iseE1 LEU 87 H 0.14 0.47 -0.04 -0.55 8.37 8.40 3iseE1 LEU 87 HA 0.15 0.06 0.54 -0.75 4.35 4.35 3iseE1 LEU 87 HB2 0.03 0.07 0.18 -0.04 1.64 1.87 3iseE1 LEU 87 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 3iseE1 LEU 87 HG 0.34 0.06 0.12 -0.04 1.64 2.12 3iseE1 LEU 87 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 3iseE1 LEU 87 HD23 0.06 -0.00 0.02 -0.04 0.89 0.94 3iseE1 GLN 88 H 0.04 0.36 -0.34 -0.55 8.47 7.98 3iseE1 GLN 88 HA 0.01 0.06 0.45 -0.75 4.36 4.13 3iseE1 GLN 88 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 3iseE1 GLN 88 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 3iseE1 GLN 88 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 3iseE1 GLN 88 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 3iseE1 GLN 88 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 3iseE1 GLN 88 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 3iseE1 CYS 89 H 0.07 0.50 -0.13 -0.55 8.50 8.39 3iseE1 CYS 89 HA 0.08 0.02 0.52 -0.75 4.58 4.45 3iseE1 CYS 89 HB2 0.20 0.08 0.22 -0.04 2.97 3.42 3iseE1 CYS 89 HB3 0.20 0.11 0.02 -0.04 2.97 3.25 3iseE1 ASP 90 H 0.17 0.47 -0.19 -0.55 8.40 8.30 3iseE1 ASP 90 HA 0.37 0.04 0.45 -0.75 4.63 4.73 3iseE1 ASP 90 HB2 0.12 0.12 0.16 -0.04 2.71 3.07 3iseE1 ASP 90 HB3 0.09 -0.04 0.05 -0.04 2.70 2.76 3iseE1 LEU 91 H 0.06 0.31 -0.41 -0.55 8.37 7.78 3iseE1 LEU 91 HA -0.01 0.02 0.26 -0.75 4.35 3.87 3iseE1 LEU 91 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 3iseE1 LEU 91 HB3 0.01 0.09 0.16 -0.04 1.64 1.86 3iseE1 LEU 91 HG 0.00 -0.00 -0.14 -0.04 1.64 1.46 3iseE1 LEU 91 HD13 -0.02 -0.02 0.07 -0.04 0.93 0.92 3iseE1 LEU 91 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3iseE1 ASN 92 H 0.06 0.53 -0.13 -0.55 8.53 8.45 3iseE1 ASN 92 HA 0.03 0.02 0.53 -0.75 4.76 4.59 3iseE1 ASN 92 HB2 0.06 0.09 0.19 -0.04 2.88 3.17 3iseE1 ASN 92 HB3 0.04 -0.04 0.03 -0.04 2.79 2.78 3iseE1 ASN 92 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.91 3iseE1 ASN 92 HD22 0.04 -0.03 -0.00 -0.04 7.74 7.71 3iseE1 LEU 93 H 0.09 0.60 -0.14 -0.55 8.37 8.38 3iseE1 LEU 93 HA 0.06 -0.01 0.42 -0.75 4.35 4.07 3iseE1 LEU 93 HB2 0.11 0.07 0.19 -0.04 1.64 1.97 3iseE1 LEU 93 HB3 0.19 0.13 0.23 -0.04 1.64 2.15 3iseE1 LEU 93 HG 0.07 -0.02 -0.10 -0.04 1.64 1.56 3iseE1 LEU 93 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 3iseE1 LEU 93 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 3iseE1 GLU 94 H 0.10 0.64 -0.14 -0.55 8.60 8.66 3iseE1 GLU 94 HA 0.12 -0.01 0.44 -0.75 4.29 4.09 3iseE1 GLU 94 HB2 0.03 0.08 0.08 -0.04 2.09 2.25 3iseE1 GLU 94 HB3 0.08 -0.04 0.05 -0.04 1.99 2.05 3iseE1 GLU 94 HG2 0.27 0.08 0.05 -0.04 2.34 2.70 3iseE1 GLU 94 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.19 3iseE1 LEU 95 H 0.05 0.48 -0.26 -0.55 8.37 8.09 3iseE1 LEU 95 HA 0.03 0.02 0.59 -0.75 4.35 4.25 3iseE1 LEU 95 HB2 0.03 0.10 0.26 -0.04 1.64 1.98 3iseE1 LEU 95 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 3iseE1 LEU 95 HG 0.02 0.14 0.08 -0.04 1.64 1.84 3iseE1 LEU 95 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3iseE1 LEU 95 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 3iseE1 LYS 96 H 0.04 0.57 -0.00 -0.55 8.42 8.47 3iseE1 LYS 96 HA 0.03 -0.01 0.44 -0.75 4.32 4.02 3iseE1 LYS 96 HB2 0.03 -0.03 0.12 -0.04 1.87 1.94 3iseE1 LYS 96 HB3 0.04 0.19 0.21 -0.04 1.79 2.19 3iseE1 LYS 96 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 3iseE1 LYS 96 HG3 0.03 0.03 -0.25 -0.04 1.46 1.23 3iseE1 LYS 96 HD2 0.02 -0.10 0.04 -0.04 1.69 1.61 3iseE1 LYS 96 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 3iseE1 LYS 96 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 3iseE1 LYS 96 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 3iseE1 ALA 97 H 0.05 0.50 -0.16 -0.55 8.40 8.25 3iseE1 ALA 97 HA 0.04 -0.00 0.32 -0.75 4.34 3.94 3iseE1 ALA 97 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 3iseE1 THR 98 H 0.05 0.51 -0.21 -0.55 8.28 8.08 3iseE1 THR 98 HA 0.03 -0.03 0.46 -0.75 4.39 4.10 3iseE1 THR 98 HB 0.04 0.32 0.27 -0.04 4.32 4.90 3iseE1 THR 98 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 3iseE1 LYS 99 H 0.03 0.48 -0.20 -0.55 8.42 8.17 3iseE1 LYS 99 HA 0.02 -0.00 0.40 -0.75 4.32 3.98 3iseE1 LYS 99 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 3iseE1 LYS 99 HB3 0.02 0.18 0.20 -0.04 1.79 2.16 3iseE1 LYS 99 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.24 3iseE1 LYS 99 HG3 0.02 -0.06 0.02 -0.04 1.46 1.39 3iseE1 LYS 99 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 3iseE1 LYS 99 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3iseE1 LYS 99 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 3iseE1 LYS 99 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 3iseE1 ASP 100 H 0.03 0.49 -0.08 -0.55 8.40 8.29 3iseE1 ASP 100 HA 0.03 -0.01 0.40 -0.75 4.63 4.29 3iseE1 ASP 100 HB2 0.03 0.12 0.12 -0.04 2.71 2.94 3iseE1 ASP 100 HB3 0.05 -0.06 0.02 -0.04 2.70 2.66 3iseE1 LEU 101 H 0.01 0.58 -0.17 -0.55 8.37 8.24 3iseE1 LEU 101 HA -0.02 -0.04 0.47 -0.75 4.35 4.01 3iseE1 LEU 101 HB2 0.01 0.19 0.24 -0.04 1.64 2.05 3iseE1 LEU 101 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 3iseE1 LEU 101 HG -0.02 0.02 0.03 -0.04 1.64 1.64 3iseE1 LEU 101 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3iseE1 LEU 101 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 3iseE1 ARG 102 H 0.00 0.64 -0.05 -0.55 8.46 8.51 3iseE1 ARG 102 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 3iseE1 ARG 102 HB2 0.00 0.21 0.23 -0.04 1.90 2.30 3iseE1 ARG 102 HB3 0.00 -0.06 0.01 -0.04 1.80 1.72 3iseE1 ARG 102 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 3iseE1 ARG 102 HG3 0.01 0.06 0.07 -0.04 1.67 1.77 3iseE1 ARG 102 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 3iseE1 ARG 102 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 3iseE1 GLU 103 H -0.02 0.45 -0.11 -0.55 8.60 8.38 3iseE1 GLU 103 HA -0.02 0.02 0.51 -0.75 4.29 4.04 3iseE1 GLU 103 HB2 -0.00 0.11 0.13 -0.04 2.09 2.29 3iseE1 GLU 103 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 3iseE1 GLU 103 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 3iseE1 GLU 103 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 3iseE1 ALA 104 H -0.15 0.66 -0.06 -0.55 8.40 8.31 3iseE1 ALA 104 HA -0.89 -0.04 0.47 -0.75 4.34 3.12 3iseE1 ALA 104 HB3 -0.12 0.03 0.13 -0.04 1.41 1.40 3iseE1 ILE 105 H -0.07 0.77 -0.03 -0.55 8.25 8.37 3iseE1 ILE 105 HA -0.03 -0.06 0.48 -0.75 4.18 3.82 3iseE1 ILE 105 HB -0.02 0.17 0.16 -0.04 1.89 2.17 3iseE1 ILE 105 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 3iseE1 ILE 105 HG13 -0.02 0.18 0.05 -0.04 1.21 1.37 3iseE1 ILE 105 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 3iseE1 ILE 105 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 3iseE1 VAL 106 H -0.03 0.60 -0.08 -0.55 8.24 8.19 3iseE1 VAL 106 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 3iseE1 VAL 106 HB 0.00 0.17 0.21 -0.04 2.12 2.46 3iseE1 VAL 106 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.82 3iseE1 VAL 106 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 3iseE1 HIS 107 H 0.00 0.56 -0.22 -0.55 8.41 8.21 3iseE1 HIS 107 HA -0.01 0.04 0.48 -0.75 4.63 4.39 3iseE1 HIS 107 HB2 0.01 0.06 0.08 -0.04 3.26 3.38 3iseE1 HIS 107 HB3 -0.10 0.09 0.11 -0.04 3.20 3.26 3iseE1 HIS 107 HD2 0.13 -0.04 -0.26 -0.04 6.97 6.75 3iseE1 HIS 107 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 3iseE1 CYS 108 H -0.01 0.62 -0.01 -0.55 8.50 8.55 3iseE1 CYS 108 HA -0.11 -0.05 0.42 -0.75 4.58 4.08 3iseE1 CYS 108 HB2 -0.03 0.17 0.16 -0.04 2.97 3.23 3iseE1 CYS 108 HB3 -0.06 0.04 -0.06 -0.04 2.97 2.85 3iseE1 GLU 109 H -0.03 0.71 -0.15 -0.55 8.60 8.59 3iseE1 GLU 109 HA 0.00 -0.07 0.32 -0.75 4.29 3.79 3iseE1 GLU 109 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 3iseE1 GLU 109 HB3 0.02 0.17 0.14 -0.04 1.99 2.28 3iseE1 GLU 109 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.33 3iseE1 GLU 109 HG3 0.10 0.03 -0.26 -0.04 2.34 2.17 3iseE1 GLN 110 H -0.08 0.43 -0.26 -0.55 8.47 8.02 3iseE1 GLN 110 HA -0.03 0.01 0.35 -0.75 4.36 3.94 3iseE1 GLN 110 HB2 -0.04 0.01 0.15 -0.04 2.15 2.24 3iseE1 GLN 110 HB3 -0.18 0.12 0.26 -0.04 2.02 2.17 3iseE1 GLN 110 HG2 -0.17 0.00 -0.24 -0.04 2.40 1.94 3iseE1 GLN 110 HG3 -0.06 -0.03 0.03 -0.04 2.39 2.29 3iseE1 GLN 110 HE21 0.11 -0.03 -0.01 -0.04 6.97 7.00 3iseE1 GLN 110 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 3iseE1 VAL 111 H -0.33 0.44 -0.14 -0.55 8.24 7.66 3iseE1 VAL 111 HA -0.49 0.18 0.80 -0.75 4.13 3.86 3iseE1 VAL 111 HB -0.23 -0.04 0.21 -0.04 2.12 2.02 3iseE1 VAL 111 HG13 -0.32 -0.01 0.01 -0.04 0.97 0.61 3iseE1 VAL 111 HG23 -0.27 0.02 -0.01 -0.04 0.95 0.65 3iseE1 HIS 112 H -0.24 0.45 -0.46 -0.55 8.41 7.62 3iseE1 HIS 112 HA -0.99 0.03 0.32 -0.75 4.63 3.24 3iseE1 HIS 112 HB2 -0.16 0.09 0.08 -0.04 3.26 3.23 3iseE1 HIS 112 HB3 -0.19 -0.09 0.18 -0.04 3.20 3.06 3iseE1 HIS 112 HD2 -0.02 0.25 0.06 -0.04 6.97 7.21 3iseE1 HIS 112 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 3iseE1 ASP 113 H -0.31 0.65 -0.12 -0.55 8.40 8.08 3iseE1 ASP 113 HA -0.13 0.20 0.99 -0.75 4.63 4.93 3iseE1 ASP 113 HB2 -0.09 0.13 0.03 -0.04 2.71 2.73 3iseE1 ASP 113 HB3 -0.09 -0.03 0.19 -0.04 2.70 2.72 3iseE1 TYR 114 H -0.23 0.41 -0.20 -0.55 8.29 7.73 3iseE1 TYR 114 HA 0.02 0.07 0.27 -0.75 4.56 4.17 3iseE1 TYR 114 HB2 0.02 0.04 0.05 -0.04 3.06 3.13 3iseE1 TYR 114 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 3iseE1 TYR 114 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 3iseE1 TYR 114 HE2 -0.01 0.05 0.04 -0.04 6.85 6.88 3iseE1 VAL 115 H 0.10 0.15 -0.15 -0.55 8.24 7.79 3iseE1 VAL 115 HA 0.07 0.13 0.57 -0.75 4.13 4.15 3iseE1 VAL 115 HB 0.08 -0.00 0.09 -0.04 2.12 2.24 3iseE1 VAL 115 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 3iseE1 VAL 115 HG23 0.07 0.02 0.02 -0.04 0.95 1.02 3iseE1 SER 116 H 0.04 0.12 -0.17 -0.55 8.46 7.91 3iseE1 SER 116 HA 0.04 0.08 0.53 -0.75 4.49 4.38 3iseE1 SER 116 HB2 0.02 0.07 0.12 -0.04 3.95 4.12 3iseE1 SER 116 HB3 0.02 0.01 -0.06 -0.04 3.93 3.87 3iseE1 ARG 117 H 0.03 0.43 -0.18 -0.55 8.46 8.19 3iseE1 ARG 117 HA 0.01 0.05 0.50 -0.75 4.34 4.15 3iseE1 ARG 117 HB2 0.03 0.01 0.02 -0.04 1.90 1.92 3iseE1 ARG 117 HB3 0.10 0.07 0.09 -0.04 1.80 2.01 3iseE1 ARG 117 HG2 0.04 -0.05 -0.26 -0.04 1.67 1.36 3iseE1 ARG 117 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 3iseE1 ARG 117 HD2 0.15 0.00 -0.05 -0.04 3.22 3.29 3iseE1 ARG 117 HD3 0.07 -0.00 -0.09 -0.04 3.22 3.15 3iseE1 ASP 118 H 0.06 0.50 -0.21 -0.55 8.40 8.20 3iseE1 ASP 118 HA 0.03 0.01 0.39 -0.75 4.63 4.30 3iseE1 ASP 118 HB2 0.05 0.20 0.23 -0.04 2.71 3.15 3iseE1 ASP 118 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 3iseE1 LEU 119 H 0.02 0.55 -0.13 -0.55 8.37 8.26 3iseE1 LEU 119 HA 0.00 0.02 0.42 -0.75 4.35 4.04 3iseE1 LEU 119 HB2 0.02 0.11 0.15 -0.04 1.64 1.88 3iseE1 LEU 119 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 3iseE1 LEU 119 HG 0.01 0.01 0.00 -0.04 1.64 1.62 3iseE1 LEU 119 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 3iseE1 LEU 119 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3iseE1 LEU 120 H 0.00 0.53 -0.25 -0.55 8.37 8.11 3iseE1 LEU 120 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 3iseE1 LEU 120 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 3iseE1 LEU 120 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 3iseE1 LEU 120 HG 0.00 0.15 0.07 -0.04 1.64 1.82 3iseE1 LEU 120 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.70 3iseE1 LEU 120 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3iseE1 LYS 121 H 0.00 0.72 -0.13 -0.55 8.42 8.45 3iseE1 LYS 121 HA -0.00 -0.01 0.52 -0.75 4.32 4.07 3iseE1 ASP 122 H -0.01 0.55 -0.15 -0.55 8.40 8.24 3iseE1 ASP 122 HA 0.00 0.01 0.48 -0.75 4.63 4.37 3iseE1 ASP 122 HB2 -0.02 0.14 0.18 -0.04 2.71 2.97 3iseE1 ASP 122 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 3iseE1 ILE 123 H -0.09 0.52 -0.07 -0.55 8.25 8.05 3iseE1 ILE 123 HA -0.40 0.02 0.46 -0.75 4.18 3.51 3iseE1 ILE 123 HB -0.13 0.14 0.18 -0.04 1.89 2.04 3iseE1 ILE 123 HG12 -0.52 -0.05 0.05 -0.04 1.49 0.93 3iseE1 ILE 123 HG13 -0.15 0.27 0.12 -0.04 1.21 1.41 3iseE1 ILE 123 HG23 -0.33 -0.02 -0.11 -0.04 0.93 0.43 3iseE1 ILE 123 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.70 3iseE1 LEU 124 H -0.04 0.62 -0.15 -0.55 8.37 8.25 3iseE1 LEU 124 HA 0.00 -0.03 0.39 -0.75 4.35 3.96 3iseE1 LEU 124 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 3iseE1 LEU 124 HB3 0.00 0.21 0.21 -0.04 1.64 2.01 3iseE1 LEU 124 HG 0.02 -0.02 -0.19 -0.04 1.64 1.40 3iseE1 LEU 124 HD13 0.02 -0.02 0.08 -0.04 0.93 0.96 3iseE1 LEU 124 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 3iseE1 GLU 125 H 0.00 0.59 -0.17 -0.55 8.60 8.48 3iseE1 GLU 125 HA 0.03 -0.02 0.32 -0.75 4.29 3.86 3iseE1 GLU 125 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 3iseE1 GLU 125 HB3 0.02 0.16 0.18 -0.04 1.99 2.32 3iseE1 GLU 125 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.12 3iseE1 GLU 125 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 3iseE1 SER 126 H 0.04 0.44 -0.40 -0.55 8.46 7.98 3iseE1 SER 126 HA 0.09 -0.00 0.33 -0.75 4.49 4.15 3iseE1 SER 126 HB2 0.13 -0.02 0.08 -0.04 3.95 4.10 3iseE1 SER 126 HB3 0.10 0.19 0.22 -0.04 3.93 4.41 3iseE1 GLU 127 H 0.09 0.58 -0.00 -0.55 8.60 8.72 3iseE1 GLU 127 HA 0.22 -0.00 0.54 -0.75 4.29 4.29 3iseE1 GLU 127 HB2 0.08 0.08 0.11 -0.04 2.09 2.33 3iseE1 GLU 127 HB3 0.14 -0.06 0.11 -0.04 1.99 2.14 3iseE1 GLU 127 HG2 0.06 0.30 0.02 -0.04 2.34 2.68 3iseE1 GLU 127 HG3 0.08 -0.04 -0.05 -0.04 2.34 2.28 3iseE1 GLU 128 H 0.08 0.65 -0.11 -0.55 8.60 8.66 3iseE1 GLU 128 HA 0.07 -0.01 0.54 -0.75 4.29 4.13 3iseE1 GLU 128 HB2 0.05 0.17 0.17 -0.04 2.09 2.45 3iseE1 GLU 128 HB3 0.05 -0.06 0.04 -0.04 1.99 1.99 3iseE1 GLU 128 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 3iseE1 GLU 128 HG3 0.04 0.10 0.02 -0.04 2.34 2.46 3iseE1 GLU 129 H 0.10 0.49 -0.17 -0.55 8.60 8.47 3iseE1 GLU 129 HA 0.10 -0.00 0.48 -0.75 4.29 4.11 3iseE1 GLU 129 HB2 0.10 0.17 0.20 -0.04 2.09 2.52 3iseE1 GLU 129 HB3 0.11 -0.04 -0.03 -0.04 1.99 1.98 3iseE1 GLU 129 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 3iseE1 GLU 129 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 3iseE1 HIS 130 H 0.22 0.40 -0.16 -0.55 8.41 8.32 3iseE1 HIS 130 HA 0.17 0.00 0.50 -0.75 4.63 4.55 3iseE1 HIS 130 HB2 0.11 0.06 0.15 -0.04 3.26 3.54 3iseE1 HIS 130 HB3 0.13 0.07 0.19 -0.04 3.20 3.55 3iseE1 HIS 130 HD2 0.27 -0.04 0.11 -0.04 6.97 7.27 3iseE1 HIS 130 HE1 -0.85 -0.01 -0.00 -0.04 7.75 6.84 3iseE1 ILE 131 H 0.12 0.72 -0.04 -0.55 8.25 8.51 3iseE1 ILE 131 HA -0.02 -0.05 0.49 -0.75 4.18 3.84 3iseE1 ILE 131 HB 0.05 0.15 0.25 -0.04 1.89 2.31 3iseE1 ILE 131 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 3iseE1 ILE 131 HG13 0.05 0.12 0.07 -0.04 1.21 1.40 3iseE1 ILE 131 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.78 3iseE1 ILE 131 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 3iseE1 ASP 132 H 0.07 0.70 0.03 -0.55 8.40 8.65 3iseE1 ASP 132 HA 0.03 -0.05 0.43 -0.75 4.63 4.28 3iseE1 ASP 132 HB2 0.06 0.04 0.15 -0.04 2.71 2.92 3iseE1 ASP 132 HB3 0.10 0.14 0.13 -0.04 2.70 3.03 3iseE1 TYR 133 H 0.22 0.50 -0.37 -0.55 8.29 8.10 3iseE1 TYR 133 HA 0.03 -0.01 0.37 -0.75 4.56 4.20 3iseE1 TYR 133 HB2 0.15 -0.01 0.10 -0.04 3.06 3.26 3iseE1 TYR 133 HB3 0.21 0.16 0.24 -0.04 2.98 3.55 3iseE1 TYR 133 HD2 0.07 0.03 0.00 -0.04 7.15 7.21 3iseE1 TYR 133 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 3iseE1 LEU 134 H 0.02 0.63 0.07 -0.55 8.37 8.55 3iseE1 LEU 134 HA -0.37 -0.05 0.43 -0.75 4.35 3.61 3iseE1 LEU 134 HB2 -0.10 0.18 0.26 -0.04 1.64 1.94 3iseE1 LEU 134 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.46 3iseE1 LEU 134 HG -0.08 0.07 0.05 -0.04 1.64 1.64 3iseE1 LEU 134 HD13 0.08 -0.03 0.03 -0.04 0.93 0.97 3iseE1 LEU 134 HD23 -0.47 0.05 -0.14 -0.04 0.89 0.28 3iseE1 GLU 135 H -0.07 0.66 0.05 -0.55 8.60 8.70 3iseE1 GLU 135 HA -0.08 -0.05 0.35 -0.75 4.29 3.76 3iseE1 GLU 135 HB2 -0.03 0.11 0.09 -0.04 2.09 2.21 3iseE1 GLU 135 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.86 3iseE1 GLU 135 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 3iseE1 GLU 135 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3iseE1 THR 136 H -0.09 0.55 -0.38 -0.55 8.28 7.81 3iseE1 THR 136 HA -0.07 -0.04 0.29 -0.75 4.39 3.82 3iseE1 THR 136 HB -0.08 0.15 0.17 -0.04 4.32 4.52 3iseE1 THR 136 HG23 -0.02 -0.04 -0.01 -0.04 1.22 1.11 3iseE1 GLN 137 H -0.30 0.53 -0.05 -0.55 8.47 8.10 3iseE1 GLN 137 HA -0.21 0.00 0.38 -0.75 4.36 3.78 3iseE1 GLN 137 HB2 -0.35 0.02 0.20 -0.04 2.15 1.98 3iseE1 GLN 137 HB3 -0.37 -0.09 0.02 -0.04 2.02 1.54 3iseE1 GLN 137 HG2 -0.94 0.34 0.09 -0.04 2.40 1.86 3iseE1 GLN 137 HG3 -0.61 -0.08 0.01 -0.04 2.39 1.67 3iseE1 GLN 137 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.90 3iseE1 GLN 137 HE22 -0.47 0.17 0.05 -0.04 7.69 7.40 3iseE1 LEU 138 H -0.21 0.57 0.02 -0.55 8.37 8.20 3iseE1 LEU 138 HA -0.20 -0.08 0.42 -0.75 4.35 3.72 3iseE1 LEU 138 HB2 -0.12 0.20 0.13 -0.04 1.64 1.81 3iseE1 LEU 138 HB3 -0.09 -0.01 -0.00 -0.04 1.64 1.49 3iseE1 LEU 138 HG -0.07 -0.02 -0.00 -0.04 1.64 1.51 3iseE1 LEU 138 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.78 3iseE1 LEU 138 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.64 3iseE1 GLY 139 H -0.12 0.63 -0.24 -0.55 8.43 8.16 3iseE1 GLY 139 HA2 -0.08 -0.03 0.47 -0.51 4.01 3.87 3iseE1 GLY 139 HA3 -0.07 0.07 0.29 -0.51 4.01 3.78 3iseE1 LEU 140 H -0.12 0.75 0.08 -0.55 8.37 8.53 3iseE1 LEU 140 HA -0.03 -0.01 0.48 -0.75 4.35 4.04 3iseE1 LEU 140 HB2 -0.15 0.11 0.21 -0.04 1.64 1.77 3iseE1 LEU 140 HB3 0.11 -0.08 -0.01 -0.04 1.64 1.62 3iseE1 LEU 140 HG -0.03 0.27 0.09 -0.04 1.64 1.93 3iseE1 LEU 140 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.94 3iseE1 LEU 140 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 3iseE1 ILE 141 H -0.32 0.67 -0.25 -0.55 8.25 7.80 3iseE1 ILE 141 HA -0.17 -0.03 0.18 -0.75 4.18 3.41 3iseE1 ILE 141 HB -0.26 0.23 0.16 -0.04 1.89 1.98 3iseE1 ILE 141 HG12 -0.38 -0.07 -0.04 -0.04 1.49 0.95 3iseE1 ILE 141 HG13 -1.20 0.10 -0.06 -0.04 1.21 0.00 3iseE1 ILE 141 HG23 -0.10 -0.05 -0.17 -0.04 0.93 0.57 3iseE1 ILE 141 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 3iseE1 GLN 142 H -0.10 0.47 -0.02 -0.55 8.47 8.27 3iseE1 GLN 142 HA -0.04 -0.06 0.53 -0.75 4.36 4.03 3iseE1 GLN 142 HB2 -0.05 0.17 0.16 -0.04 2.15 2.38 3iseE1 GLN 142 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.95 3iseE1 GLN 142 HG2 -0.07 0.17 0.11 -0.04 2.40 2.58 3iseE1 GLN 142 HG3 -0.04 -0.04 0.04 -0.04 2.39 2.31 3iseE1 GLN 142 HE21 -0.06 -0.09 -0.02 -0.04 6.97 6.77 3iseE1 GLN 142 HE22 -0.08 0.18 0.06 -0.04 7.69 7.82 3iseE1 LYS 143 H -0.04 0.52 -0.24 -0.55 8.42 8.10 3iseE1 LYS 143 HA -0.01 0.09 0.41 -0.75 4.32 4.06 3iseE1 LYS 143 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 3iseE1 LYS 143 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 3iseE1 LYS 143 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 3iseE1 LYS 143 HG3 -0.03 0.25 0.03 -0.04 1.46 1.67 3iseE1 LYS 143 HD2 -0.02 -0.02 -0.22 -0.04 1.69 1.38 3iseE1 LYS 143 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3iseE1 LYS 143 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3iseE1 LYS 143 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3iseE1 VAL 144 H 0.00 0.41 -0.07 -0.55 8.24 8.03 3iseE1 VAL 144 HA 0.02 0.22 1.10 -0.75 4.13 4.71 3iseE1 VAL 144 HB 0.05 -0.11 0.08 -0.04 2.12 2.09 3iseE1 VAL 144 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3iseE1 VAL 144 HG23 0.12 0.13 -0.11 -0.04 0.95 1.05 3iseE1 GLY 145 H 0.00 0.38 -0.03 -0.55 8.43 8.23 3iseE1 GLY 145 HA2 -0.00 0.04 0.47 -0.51 4.01 4.01 3iseE1 GLY 145 HA3 0.01 0.10 0.80 -0.51 4.01 4.41 3iseE1 LEU 146 H 0.00 0.19 0.16 -0.55 8.37 8.17 3iseE1 LEU 146 HA 0.05 0.05 0.43 -0.75 4.35 4.13 3iseE1 LEU 146 HB2 -0.01 0.04 0.14 -0.04 1.64 1.78 3iseE1 LEU 146 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 3iseE1 LEU 146 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 3iseE1 LEU 146 HD13 0.04 -0.02 0.06 -0.04 0.93 0.98 3iseE1 LEU 146 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3iseE1 GLU 147 H 0.02 0.10 -0.22 -0.55 8.60 7.96 3iseE1 GLU 147 HA 0.02 0.09 0.44 -0.75 4.29 4.10 3iseE1 GLU 147 HB2 0.01 0.04 0.05 -0.04 2.09 2.14 3iseE1 GLU 147 HB3 -0.00 0.06 0.04 -0.04 1.99 2.04 3iseE1 GLU 147 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 3iseE1 GLU 147 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 3iseE1 ASN 148 H 0.03 0.17 -0.06 -0.55 8.53 8.12 3iseE1 ASN 148 HA 0.00 0.04 0.58 -0.75 4.76 4.63 3iseE1 ASN 148 HB2 0.04 0.32 0.09 -0.04 2.88 3.29 3iseE1 ASN 148 HB3 0.03 -0.02 -0.05 -0.04 2.79 2.71 3iseE1 ASN 148 HD21 0.01 -0.07 0.08 -0.04 7.03 7.00 3iseE1 ASN 148 HD22 0.01 0.21 0.17 -0.04 7.74 8.10 3iseE1 TYR 149 H 0.15 0.58 -0.25 -0.55 8.29 8.22 3iseE1 TYR 149 HA 0.05 0.05 0.33 -0.75 4.56 4.23 3iseE1 TYR 149 HB2 -0.01 0.05 -0.11 -0.04 3.06 2.95 3iseE1 TYR 149 HB3 -0.02 0.05 0.04 -0.04 2.98 3.00 3iseE1 TYR 149 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.93 3iseE1 TYR 149 HE2 -0.16 -0.02 -0.08 -0.04 6.85 6.55 3iseE1 LEU 150 H 0.10 0.49 -0.16 -0.55 8.37 8.26 3iseE1 LEU 150 HA -0.09 -0.01 0.34 -0.75 4.35 3.83 3iseE1 LEU 150 HB2 0.02 0.09 0.15 -0.04 1.64 1.85 3iseE1 LEU 150 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 3iseE1 LEU 150 HG 0.10 0.20 0.10 -0.04 1.64 2.01 3iseE1 LEU 150 HD13 0.03 -0.03 0.02 -0.04 0.93 0.92 3iseE1 LEU 150 HD23 0.15 -0.04 -0.01 -0.04 0.89 0.95 3iseE1 GLN 151 H -0.03 0.33 -0.46 -0.55 8.47 7.76 3iseE1 GLN 151 HA -0.08 0.02 0.42 -0.75 4.36 3.97 3iseE1 GLN 151 HB2 -0.04 0.09 0.19 -0.04 2.15 2.35 3iseE1 GLN 151 HB3 -0.05 0.13 0.25 -0.04 2.02 2.31 3iseE1 GLN 151 HG2 -0.09 -0.03 -0.08 -0.04 2.40 2.16 3iseE1 GLN 151 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 3iseE1 GLN 151 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 3iseE1 GLN 151 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 3iseE1 SER 152 H -0.11 0.60 0.01 -0.55 8.46 8.41 3iseE1 SER 152 HA -0.17 -0.01 0.31 -0.75 4.49 3.87 3iseE1 SER 152 HB2 -0.25 0.09 0.03 -0.04 3.95 3.78 3iseE1 SER 152 HB3 -0.24 -0.05 0.14 -0.04 3.93 3.74 3iseE1 HIS 153 H -0.14 0.28 -1.23 -0.55 8.41 6.78 3iseE1 HIS 153 HA -0.19 0.21 0.92 -0.75 4.63 4.82 3iseE1 HIS 153 HB2 -0.42 0.14 0.03 -0.04 3.26 2.98 3iseE1 HIS 153 HB3 -0.31 -0.24 0.15 -0.04 3.20 2.76 3iseE1 HIS 153 HD2 -0.20 -0.10 -0.17 -0.04 6.97 6.45 3iseE1 HIS 153 HE1 -0.29 -0.03 -0.07 -0.04 7.75 7.31 3iseE1 MET 154 H -0.18 0.52 0.06 -0.55 8.47 8.32 3iseE1 MET 154 HA -0.05 0.13 0.93 -0.75 4.52 4.78 3iseE1 MET 154 HB2 -0.47 0.04 0.28 -0.04 2.15 1.96 3iseE1 MET 154 HB3 -0.35 -0.04 0.09 -0.04 2.03 1.68 3iseE1 MET 154 HG2 -0.06 0.06 0.11 -0.04 2.63 2.70 3iseE1 MET 154 HG3 -0.10 0.13 0.16 -0.04 2.56 2.70 3iseE1 MET 154 HE3 -0.17 -0.01 0.05 -0.04 2.10 1.93 3iseE1 HIS 155 H -0.16 0.18 0.04 -0.55 8.41 7.92 3iseE1 HIS 155 HA -0.01 0.14 0.73 -0.75 4.63 4.73 3iseE1 HIS 155 HB2 -0.04 0.04 0.03 -0.04 3.26 3.25 3iseE1 HIS 155 HB3 -0.02 0.01 0.04 -0.04 3.20 3.18 3iseE1 HIS 155 HD2 -0.00 0.09 -0.17 -0.04 6.97 6.84 3iseE1 HIS 155 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 3iseE1 GLU 156 H 0.06 0.10 0.03 -0.55 8.60 8.25 3iseE1 GLU 156 HA 0.02 0.18 0.21 -0.75 4.29 3.94 3iseE1 GLU 156 HB2 0.02 0.02 0.06 -0.04 2.09 2.14 3iseE1 GLU 156 HB3 0.02 0.03 0.02 -0.04 1.99 2.03 3iseE1 GLU 156 HG2 0.03 -0.06 -0.23 -0.04 2.34 2.04 3iseE1 GLU 156 HG3 0.02 0.02 0.01 -0.04 2.34 2.35