============================================================================= 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. PHE 3 1.000 30.377 6.666 27.575 -99.200 -91.000 PHE 5 1.000 26.923 7.853 38.552 -99.200 -91.000 PHE 16 1.000 22.833 15.933 25.317 -99.200 -91.000 TRP 19 1.040 26.374 17.259 30.343 -99.200 -91.000 TRP6 19 1.020 28.509 18.111 30.892 -99.200 -91.000 TYR 21 0.840 21.191 14.380 38.576 -99.200 -91.000 TYR 24 0.840 21.024 19.417 42.681 -99.200 -91.000 TYR 27 0.840 28.510 16.280 50.584 -99.200 -91.000 TRP 30 1.040 33.764 20.090 41.144 -99.200 -91.000 TRP6 30 1.020 32.472 19.740 39.195 -99.200 -91.000 PHE 45 1.000 28.031 11.708 53.049 -99.200 -91.000 HIS 47 0.900 28.679 7.688 42.666 -99.200 -91.000 TYR 51 0.840 32.458 5.743 42.207 -99.200 -91.000 TYR 64 0.840 29.703 -0.629 36.101 -99.200 -91.000 TYR 66 0.840 25.392 -0.443 32.097 -99.200 -91.000 PHE 68 1.000 19.093 1.562 31.688 -99.200 -91.000 PHE 96 1.000 22.094 11.263 40.973 -99.200 -91.000 HIS 97 0.900 13.045 7.276 37.582 -99.200 -91.000 TYR 103 0.840 18.160 18.913 39.339 -99.200 -91.000 TYR 107 0.840 18.972 23.635 46.652 -99.200 -91.000 PHE 109 1.000 26.693 25.001 36.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i0uE1 ASN 1 HA 0.04 0.11 -0.09 -0.75 4.76 4.06 2i0uE1 ASN 1 HB2 0.06 0.12 0.14 -0.04 2.88 3.15 2i0uE1 ASN 1 HB3 -0.01 0.26 -0.36 -0.04 2.79 2.64 2i0uE1 ASN 1 HD21 0.11 -0.04 -0.01 -0.04 7.03 7.05 2i0uE1 ASN 1 HD22 0.04 0.12 0.02 -0.04 7.74 7.89 2i0uE1 LEU 2 H 0.14 0.53 0.21 -0.55 8.37 8.71 2i0uE1 LEU 2 HA 0.32 0.05 0.37 -0.75 4.35 4.34 2i0uE1 LEU 2 HB2 0.17 0.03 0.15 -0.04 1.64 1.95 2i0uE1 LEU 2 HB3 0.20 -0.02 0.04 -0.04 1.64 1.83 2i0uE1 LEU 2 HG 0.21 0.06 0.18 -0.04 1.64 2.05 2i0uE1 LEU 2 HD13 0.19 0.00 0.03 -0.04 0.93 1.11 2i0uE1 LEU 2 HD23 0.40 0.00 -0.00 -0.04 0.89 1.25 2i0uE1 PHE 3 H 0.24 0.18 -0.26 -0.55 8.34 7.95 2i0uE1 PHE 3 HA 0.02 0.06 0.44 -0.75 4.62 4.38 2i0uE1 PHE 3 HB2 0.03 0.02 0.07 -0.04 3.15 3.23 2i0uE1 PHE 3 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 2i0uE1 PHE 3 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 2i0uE1 PHE 3 HE2 0.02 0.01 -0.03 -0.04 7.38 7.35 2i0uE1 PHE 3 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2i0uE1 GLN 4 H 0.08 0.34 -0.21 -0.55 8.47 8.13 2i0uE1 GLN 4 HA -0.12 0.01 0.41 -0.75 4.36 3.90 2i0uE1 GLN 4 HB2 -0.20 0.35 0.10 -0.04 2.15 2.35 2i0uE1 GLN 4 HB3 -0.28 -0.07 -0.03 -0.04 2.02 1.60 2i0uE1 GLN 4 HG2 0.08 -0.06 0.01 -0.04 2.40 2.39 2i0uE1 GLN 4 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.29 2i0uE1 GLN 4 HE21 -0.16 0.59 0.18 -0.04 6.97 7.54 2i0uE1 GLN 4 HE22 0.13 -0.10 0.04 -0.04 7.69 7.72 2i0uE1 PHE 5 H 0.20 0.43 -0.23 -0.55 8.34 8.19 2i0uE1 PHE 5 HA -0.05 0.02 0.36 -0.75 4.62 4.19 2i0uE1 PHE 5 HB2 0.13 0.06 0.02 -0.04 3.15 3.32 2i0uE1 PHE 5 HB3 0.04 0.14 0.14 -0.04 3.06 3.34 2i0uE1 PHE 5 HD2 -0.05 -0.02 0.02 -0.04 7.28 7.19 2i0uE1 PHE 5 HE2 -0.37 0.03 -0.02 -0.04 7.38 6.98 2i0uE1 PHE 5 HZ -0.58 0.01 -0.08 -0.04 7.32 6.62 2i0uE1 ALA 6 H -0.02 0.56 -0.19 -0.55 8.40 8.21 2i0uE1 ALA 6 HA -0.30 -0.01 0.39 -0.75 4.34 3.66 2i0uE1 ALA 6 HB3 -0.14 0.03 0.10 -0.04 1.41 1.37 2i0uE1 LYS 7 H -0.24 0.51 -0.21 -0.55 8.42 7.93 2i0uE1 LYS 7 HA -0.15 -0.03 0.40 -0.75 4.32 3.79 2i0uE1 LYS 7 HB2 -0.08 0.13 0.12 -0.04 1.87 1.99 2i0uE1 LYS 7 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 2i0uE1 LYS 7 HG2 -0.31 -0.06 0.00 -0.04 1.46 1.05 2i0uE1 LYS 7 HG3 -0.79 0.15 0.03 -0.04 1.46 0.81 2i0uE1 LYS 7 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2i0uE1 LYS 7 HD3 -0.33 -0.02 -0.04 -0.04 1.68 1.25 2i0uE1 LYS 7 HE2 -0.49 -0.02 -0.19 -0.04 2.99 2.25 2i0uE1 LYS 7 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 2i0uE1 MET 8 H -0.07 0.52 -0.29 -0.55 8.47 8.08 2i0uE1 MET 8 HA 0.28 0.01 0.35 -0.75 4.52 4.40 2i0uE1 MET 8 HB2 -0.00 0.20 0.16 -0.04 2.15 2.47 2i0uE1 MET 8 HB3 -0.03 -0.04 -0.08 -0.04 2.03 1.84 2i0uE1 MET 8 HG2 -0.28 -0.07 -0.07 -0.04 2.63 2.17 2i0uE1 MET 8 HG3 -0.38 0.17 -0.05 -0.04 2.56 2.27 2i0uE1 MET 8 HE3 -0.33 -0.01 -0.12 -0.04 2.10 1.60 2i0uE1 ILE 9 H -0.15 0.52 -0.12 -0.55 8.25 7.95 2i0uE1 ILE 9 HA -0.05 0.06 0.37 -0.75 4.18 3.81 2i0uE1 ILE 9 HB -0.20 0.04 0.14 -0.04 1.89 1.83 2i0uE1 ILE 9 HG12 -0.27 -0.03 -0.01 -0.04 1.49 1.14 2i0uE1 ILE 9 HG13 -0.54 0.24 0.08 -0.04 1.21 0.94 2i0uE1 ILE 9 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.56 2i0uE1 ILE 9 HD13 -0.76 -0.02 -0.09 -0.04 0.88 -0.03 2i0uE1 ASN 10 H -0.08 0.70 -0.04 -0.55 8.53 8.55 2i0uE1 ASN 10 HA -0.02 0.16 0.42 -0.75 4.76 4.56 2i0uE1 ASN 10 HB2 -0.10 0.11 0.08 -0.04 2.88 2.93 2i0uE1 ASN 10 HB3 -0.10 -0.08 -0.12 -0.04 2.79 2.45 2i0uE1 ASN 10 HD21 -0.10 -0.04 0.03 -0.04 7.03 6.88 2i0uE1 ASN 10 HD22 -0.15 0.07 -0.00 -0.04 7.74 7.62 2i0uE1 GLY 11 H -0.01 0.62 -0.33 -0.55 8.43 8.16 2i0uE1 GLY 11 HA2 -0.27 -0.03 0.40 -0.51 4.01 3.59 2i0uE1 GLY 11 HA3 -0.46 0.04 0.27 -0.51 4.01 3.35 2i0uE1 LYS 12 H 0.07 0.31 -0.37 -0.55 8.42 7.88 2i0uE1 LYS 12 HA 0.02 0.14 0.72 -0.75 4.32 4.45 2i0uE1 LYS 12 HB2 0.06 0.07 0.14 -0.04 1.87 2.10 2i0uE1 LYS 12 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 2i0uE1 LYS 12 HG2 0.33 -0.00 -0.06 -0.04 1.46 1.69 2i0uE1 LYS 12 HG3 0.03 -0.10 -0.10 -0.04 1.46 1.25 2i0uE1 LYS 12 HD2 0.01 0.14 0.08 -0.04 1.69 1.87 2i0uE1 LYS 12 HD3 0.01 -0.14 0.05 -0.04 1.68 1.56 2i0uE1 LYS 12 HE2 -0.11 -0.07 -0.02 -0.04 2.99 2.75 2i0uE1 LYS 12 HE3 -0.50 0.02 0.04 -0.04 2.99 2.50 2i0uE1 LEU 13 H 0.04 0.42 0.05 -0.55 8.37 8.33 2i0uE1 LEU 13 HA 0.11 0.21 0.99 -0.75 4.35 4.92 2i0uE1 LEU 13 HB2 0.07 0.02 0.01 -0.04 1.64 1.70 2i0uE1 LEU 13 HB3 0.06 -0.04 0.06 -0.04 1.64 1.67 2i0uE1 LEU 13 HG 0.15 -0.04 -0.23 -0.04 1.64 1.48 2i0uE1 LEU 13 HD13 0.13 -0.03 -0.19 -0.04 0.93 0.80 2i0uE1 LEU 13 HD23 0.13 0.03 0.00 -0.04 0.89 1.00 2i0uE1 GLY 14 H -0.01 0.51 0.05 -0.55 8.43 8.43 2i0uE1 GLY 14 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2i0uE1 GLY 14 HA3 0.02 0.21 0.89 -0.51 4.01 4.62 2i0uE1 ALA 16 H 0.00 0.12 0.14 -0.55 8.40 8.12 2i0uE1 ALA 16 HA -0.14 -0.04 0.41 -0.75 4.34 3.82 2i0uE1 ALA 16 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 2i0uE1 PHE 17 H -0.27 0.09 0.19 -0.55 8.34 7.79 2i0uE1 PHE 17 HA 0.29 -0.04 0.36 -0.75 4.62 4.47 2i0uE1 PHE 17 HB2 0.10 0.31 0.02 -0.04 3.15 3.54 2i0uE1 PHE 17 HB3 0.24 -0.02 0.14 -0.04 3.06 3.38 2i0uE1 PHE 17 HD2 0.19 0.05 -0.14 -0.04 7.28 7.34 2i0uE1 PHE 17 HE2 0.08 0.01 -0.03 -0.04 7.38 7.41 2i0uE1 PHE 17 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 2i0uE1 SER 18 H 0.10 0.51 -0.43 -0.55 8.46 8.08 2i0uE1 SER 18 HA 0.08 0.10 0.26 -0.75 4.49 4.18 2i0uE1 SER 18 HB2 0.05 -0.05 -0.15 -0.04 3.95 3.76 2i0uE1 SER 18 HB3 0.12 -0.03 -0.14 -0.04 3.93 3.84 2i0uE1 VAL 19 H 0.02 0.06 -0.31 -0.55 8.24 7.45 2i0uE1 VAL 19 HA 0.02 0.08 0.26 -0.75 4.13 3.73 2i0uE1 VAL 19 HB -0.18 0.03 0.10 -0.04 2.12 2.03 2i0uE1 VAL 19 HG13 -0.39 -0.00 -0.11 -0.04 0.97 0.43 2i0uE1 VAL 19 HG23 -0.29 0.01 -0.07 -0.04 0.95 0.55 2i0uE1 TRP 20 H 0.20 0.35 -0.41 -0.55 7.97 7.55 2i0uE1 TRP 20 HA 0.09 0.01 0.36 -0.75 4.62 4.33 2i0uE1 TRP 20 HB2 0.09 0.24 0.10 -0.04 3.23 3.62 2i0uE1 TRP 20 HB3 0.09 0.02 0.04 -0.04 3.23 3.34 2i0uE1 TRP 20 HD1 0.32 0.00 0.09 -0.04 7.22 7.59 2i0uE1 TRP 20 HE1 0.26 -0.04 0.00 -0.04 10.20 10.39 2i0uE1 TRP 20 HE3 0.18 0.08 0.08 -0.04 7.59 7.88 2i0uE1 TRP 20 HZ2 0.14 -0.02 -0.01 -0.04 7.44 7.51 2i0uE1 TRP 20 HZ3 0.20 0.02 0.01 -0.04 7.13 7.32 2i0uE1 TRP 20 HH2 0.12 -0.01 -0.01 -0.04 7.19 7.26 2i0uE1 ASN 21 H -0.00 0.61 -0.35 -0.55 8.53 8.24 2i0uE1 ASN 21 HA -0.12 0.06 0.42 -0.75 4.76 4.37 2i0uE1 ASN 21 HB2 -0.78 0.18 0.05 -0.04 2.88 2.29 2i0uE1 ASN 21 HB3 -1.11 -0.08 0.00 -0.04 2.79 1.56 2i0uE1 ASN 21 HD21 -0.24 -0.02 -0.03 -0.04 7.03 6.71 2i0uE1 ASN 21 HD22 -0.53 0.00 -0.01 -0.04 7.74 7.16 2i0uE1 TYR 22 H -0.09 0.49 -0.44 -0.55 8.29 7.70 2i0uE1 TYR 22 HA -0.18 0.14 0.72 -0.75 4.56 4.49 2i0uE1 TYR 22 HB2 -0.27 0.07 0.00 -0.04 3.06 2.81 2i0uE1 TYR 22 HB3 -0.40 -0.09 0.07 -0.04 2.98 2.51 2i0uE1 TYR 22 HD2 -0.62 0.01 -0.11 -0.04 7.15 6.39 2i0uE1 TYR 22 HE2 -0.40 -0.04 -0.13 -0.04 6.85 6.24 2i0uE1 ILE 23 H 0.02 0.34 -0.35 -0.55 8.25 7.72 2i0uE1 ILE 23 HA -0.02 0.03 0.69 -0.75 4.18 4.13 2i0uE1 ILE 23 HB 0.29 0.09 0.20 -0.04 1.89 2.43 2i0uE1 ILE 23 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.34 2i0uE1 ILE 23 HG13 -0.17 0.11 -0.18 -0.04 1.21 0.93 2i0uE1 ILE 23 HG23 0.62 -0.02 -0.04 -0.04 0.93 1.45 2i0uE1 ILE 23 HD13 -0.94 -0.03 -0.08 -0.04 0.88 -0.22 2i0uE1 SER 24 H -0.37 0.51 0.08 -0.55 8.46 8.13 2i0uE1 SER 24 HA -0.46 0.13 0.35 -0.75 4.49 3.75 2i0uE1 SER 24 HB2 0.47 -0.09 -0.14 -0.04 3.95 4.14 2i0uE1 SER 24 HB3 0.17 0.28 0.52 -0.04 3.93 4.85 2i0uE1 TYR 25 H -0.10 0.51 0.16 -0.55 8.29 8.30 2i0uE1 TYR 25 HA -0.19 0.16 0.82 -0.75 4.56 4.60 2i0uE1 TYR 25 HB2 -0.19 0.29 -0.13 -0.04 3.06 2.98 2i0uE1 TYR 25 HB3 -0.12 -0.10 0.05 -0.04 2.98 2.78 2i0uE1 TYR 25 HD2 -0.18 -0.00 -0.19 -0.04 7.15 6.74 2i0uE1 TYR 25 HE2 -0.53 -0.05 -0.11 -0.04 6.85 6.11 2i0uE1 GLY 26 H -0.58 0.68 0.25 -0.55 8.43 8.23 2i0uE1 GLY 26 HA2 -0.44 0.07 0.39 -0.51 4.01 3.53 2i0uE1 GLY 26 HA3 -0.29 -0.18 0.48 -0.51 4.01 3.52 2i0uE1 CYS 27 H -0.11 -0.05 0.20 -0.55 8.50 8.00 2i0uE1 CYS 27 HA -0.22 0.21 0.61 -0.75 4.58 4.43 2i0uE1 CYS 27 HB2 -0.13 -0.13 -0.08 -0.04 2.97 2.59 2i0uE1 CYS 27 HB3 -0.47 0.34 0.12 -0.04 2.97 2.91 2i0uE1 TYR 28 H 0.09 -0.14 0.02 -0.55 8.29 7.71 2i0uE1 TYR 28 HA -0.02 0.47 1.14 -0.75 4.56 5.40 2i0uE1 TYR 28 HB2 0.10 -0.06 0.03 -0.04 3.06 3.09 2i0uE1 TYR 28 HB3 0.10 0.02 -0.18 -0.04 2.98 2.89 2i0uE1 TYR 28 HD2 0.08 -0.07 -0.12 -0.04 7.15 7.00 2i0uE1 TYR 28 HE2 0.09 0.09 -0.39 -0.04 6.85 6.60 2i0uE1 CYS 29 H 0.08 0.20 0.12 -0.55 8.50 8.34 2i0uE1 CYS 29 HA 0.08 0.01 0.59 -0.75 4.58 4.50 2i0uE1 CYS 29 HB2 0.11 0.02 0.33 -0.04 2.97 3.39 2i0uE1 CYS 29 HB3 0.06 0.22 0.18 -0.04 2.97 3.38 2i0uE1 GLY 30 H -0.06 0.30 0.32 -0.55 8.43 8.44 2i0uE1 GLY 30 HA2 -0.21 -0.10 0.38 -0.51 4.01 3.56 2i0uE1 GLY 30 HA3 -1.00 0.06 0.90 -0.51 4.01 3.47 2i0uE1 TRP 31 H 0.26 -0.01 0.12 -0.55 7.97 7.79 2i0uE1 TRP 31 HA 0.08 -0.08 0.40 -0.75 4.62 4.26 2i0uE1 TRP 31 HB2 0.06 0.00 -0.01 -0.04 3.23 3.25 2i0uE1 TRP 31 HB3 0.08 -0.04 0.13 -0.04 3.23 3.35 2i0uE1 TRP 31 HD1 0.05 0.01 -0.18 -0.04 7.22 7.06 2i0uE1 TRP 31 HE1 0.08 0.02 -0.09 -0.04 10.20 10.18 2i0uE1 TRP 31 HE3 0.09 -0.03 0.10 -0.04 7.59 7.72 2i0uE1 TRP 31 HZ2 0.20 0.04 -0.06 -0.04 7.44 7.58 2i0uE1 TRP 31 HZ3 0.12 -0.01 -0.00 -0.04 7.13 7.19 2i0uE1 TRP 31 HH2 0.24 0.10 -0.18 -0.04 7.19 7.31 2i0uE1 GLY 32 H 0.19 -0.05 0.16 -0.55 8.43 8.18 2i0uE1 GLY 32 HA2 0.10 -0.05 0.38 -0.51 4.01 3.93 2i0uE1 GLY 32 HA3 0.11 0.00 0.37 -0.51 4.01 3.99 2i0uE1 GLY 33 H -0.00 0.03 0.07 -0.55 8.43 7.98 2i0uE1 GLY 33 HA2 -0.39 0.38 0.54 -0.51 4.01 4.03 2i0uE1 GLY 33 HA3 -0.07 0.05 0.57 -0.51 4.01 4.05 2i0uE1 GLN 34 H -0.53 0.48 0.26 -0.55 8.47 8.14 2i0uE1 GLN 34 HA 0.07 0.05 0.55 -0.75 4.36 4.28 2i0uE1 GLN 34 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.19 2i0uE1 GLN 34 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.91 2i0uE1 GLN 34 HG2 -0.09 -0.15 -0.04 -0.04 2.40 2.08 2i0uE1 GLN 34 HG3 -0.09 0.41 -0.10 -0.04 2.39 2.57 2i0uE1 GLN 34 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 2i0uE1 GLN 34 HE22 -0.00 -0.07 -0.05 -0.04 7.69 7.53 2i0uE1 GLY 35 H 0.04 0.13 -0.11 -0.55 8.43 7.94 2i0uE1 GLY 35 HA2 -0.01 0.10 0.01 -0.51 4.01 3.60 2i0uE1 GLY 35 HA3 -0.06 0.03 0.44 -0.51 4.01 3.92 2i0uE1 THR 36 H -0.02 0.05 0.12 -0.55 8.28 7.88 2i0uE1 THR 36 HA -0.01 0.15 0.63 -0.75 4.39 4.40 2i0uE1 THR 36 HB -0.05 0.01 0.10 -0.04 4.32 4.34 2i0uE1 THR 36 HG23 -0.05 0.05 -0.00 -0.04 1.22 1.18 2i0uE1 PRO 37 HA 0.12 -0.07 0.41 -0.51 4.44 4.39 2i0uE1 PRO 37 HB2 -0.04 0.04 0.00 -0.04 2.28 2.24 2i0uE1 PRO 37 HB3 0.02 -0.12 -0.11 -0.04 2.02 1.78 2i0uE1 PRO 37 HG2 -0.29 0.03 0.05 -0.04 2.03 1.78 2i0uE1 PRO 37 HG3 -0.27 0.09 -0.02 -0.04 2.03 1.80 2i0uE1 PRO 37 HD2 -0.11 0.06 0.19 -0.04 3.68 3.78 2i0uE1 PRO 37 HD3 -0.10 0.29 0.26 -0.04 3.65 4.05 2i0uE1 LYS 38 H -0.08 -0.06 0.25 -0.55 8.42 7.97 2i0uE1 LYS 38 HA -0.17 0.27 0.70 -0.75 4.32 4.36 2i0uE1 LYS 38 HB2 -0.51 -0.13 0.15 -0.04 1.87 1.35 2i0uE1 LYS 38 HB3 -0.96 0.04 0.13 -0.04 1.79 0.96 2i0uE1 LYS 38 HG2 -0.31 -0.07 0.12 -0.04 1.46 1.16 2i0uE1 LYS 38 HG3 -0.72 -0.01 0.08 -0.04 1.46 0.77 2i0uE1 LYS 38 HD2 -0.24 0.09 -0.04 -0.04 1.69 1.45 2i0uE1 LYS 38 HD3 -0.26 0.13 0.04 -0.04 1.68 1.55 2i0uE1 LYS 38 HE2 -0.60 -0.02 0.04 -0.04 2.99 2.37 2i0uE1 LYS 38 HE3 -0.58 -0.04 0.08 -0.04 2.99 2.41 2i0uE1 ASP 39 H 0.04 0.02 0.05 -0.55 8.40 7.96 2i0uE1 ASP 39 HA 0.06 0.24 0.39 -0.75 4.63 4.57 2i0uE1 ASP 39 HB2 0.14 -0.07 0.21 -0.04 2.71 2.94 2i0uE1 ASP 39 HB3 0.19 0.30 -0.00 -0.04 2.70 3.15 2i0uE1 ALA 40 H 0.10 0.26 0.13 -0.55 8.40 8.35 2i0uE1 ALA 40 HA 0.07 0.11 0.41 -0.75 4.34 4.18 2i0uE1 ALA 40 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 2i0uE1 THR 41 H 0.18 0.14 -0.10 -0.55 8.28 7.95 2i0uE1 THR 41 HA 0.28 0.15 0.29 -0.75 4.39 4.36 2i0uE1 THR 41 HB 0.25 -0.10 0.00 -0.04 4.32 4.43 2i0uE1 THR 41 HG23 -0.05 0.03 -0.19 -0.04 1.22 0.97 2i0uE1 ASP 42 H 0.24 0.03 -0.35 -0.55 8.40 7.77 2i0uE1 ASP 42 HA 0.26 0.11 0.39 -0.75 4.63 4.64 2i0uE1 ASP 42 HB2 0.13 0.03 0.15 -0.04 2.71 2.98 2i0uE1 ASP 42 HB3 0.10 0.03 0.17 -0.04 2.70 2.95 2i0uE1 ARG 43 H 0.11 0.51 -0.11 -0.55 8.46 8.41 2i0uE1 ARG 43 HA 0.00 0.03 0.42 -0.75 4.34 4.03 2i0uE1 ARG 43 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 2i0uE1 ARG 43 HB3 0.06 0.12 0.22 -0.04 1.80 2.17 2i0uE1 ARG 43 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.61 2i0uE1 ARG 43 HG3 0.07 0.02 -0.40 -0.04 1.67 1.31 2i0uE1 ARG 43 HD2 0.03 -0.05 0.06 -0.04 3.22 3.22 2i0uE1 ARG 43 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.16 2i0uE1 CYS 44 H 0.15 0.54 -0.22 -0.55 8.50 8.42 2i0uE1 CYS 44 HA 0.07 0.00 0.43 -0.75 4.58 4.33 2i0uE1 CYS 44 HB2 0.24 0.17 0.11 -0.04 2.97 3.45 2i0uE1 CYS 44 HB3 0.00 -0.03 0.04 -0.04 2.97 2.94 2i0uE1 CYS 45 H 0.23 0.35 -0.31 -0.55 8.50 8.22 2i0uE1 CYS 45 HA 0.20 0.03 0.50 -0.75 4.58 4.56 2i0uE1 CYS 45 HB2 0.26 0.05 0.08 -0.04 2.97 3.31 2i0uE1 CYS 45 HB3 0.21 0.14 -0.40 -0.04 2.97 2.88 2i0uE1 PHE 46 H 0.14 0.46 -0.07 -0.55 8.34 8.32 2i0uE1 PHE 46 HA -0.25 0.08 0.38 -0.75 4.62 4.07 2i0uE1 PHE 46 HB2 -1.18 -0.02 0.07 -0.04 3.15 1.97 2i0uE1 PHE 46 HB3 -0.31 0.18 0.23 -0.04 3.06 3.12 2i0uE1 PHE 46 HD2 -0.51 0.03 -0.08 -0.04 7.28 6.68 2i0uE1 PHE 46 HE2 -0.08 0.06 -0.10 -0.04 7.38 7.22 2i0uE1 PHE 46 HZ -0.07 0.11 -0.49 -0.04 7.32 6.83 2i0uE1 VAL 47 H 0.07 0.53 -0.16 -0.55 8.24 8.13 2i0uE1 VAL 47 HA -0.34 0.00 0.39 -0.75 4.13 3.43 2i0uE1 VAL 47 HB -0.00 0.09 0.12 -0.04 2.12 2.29 2i0uE1 VAL 47 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.71 2i0uE1 VAL 47 HG23 0.10 0.03 -0.00 -0.04 0.95 1.04 2i0uE1 HIS 48 H 0.02 0.63 -0.15 -0.55 8.41 8.37 2i0uE1 HIS 48 HA -0.24 -0.02 0.40 -0.75 4.63 4.00 2i0uE1 HIS 48 HB2 -0.17 0.09 0.17 -0.04 3.26 3.30 2i0uE1 HIS 48 HB3 -0.14 0.11 0.17 -0.04 3.20 3.30 2i0uE1 HIS 48 HD2 -0.50 0.19 -0.19 -0.04 6.97 6.42 2i0uE1 HIS 48 HE1 -1.02 -0.04 -0.09 -0.04 7.75 6.56 2i0uE1 ASP 49 H -0.10 0.63 -0.20 -0.55 8.40 8.18 2i0uE1 ASP 49 HA -0.21 -0.04 0.44 -0.75 4.63 4.07 2i0uE1 ASP 49 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 2i0uE1 ASP 49 HB3 -0.10 0.17 0.13 -0.04 2.70 2.86 2i0uE1 CYS 50 H -0.35 0.50 -0.15 -0.55 8.50 7.95 2i0uE1 CYS 50 HA -0.20 0.01 0.43 -0.75 4.58 4.07 2i0uE1 CYS 50 HB2 -0.36 0.14 0.22 -0.04 2.97 2.94 2i0uE1 CYS 50 HB3 -0.23 -0.10 -0.01 -0.04 2.97 2.59 2i0uE1 CYS 51 H -0.21 0.81 -0.08 -0.55 8.50 8.47 2i0uE1 CYS 51 HA -0.10 -0.02 0.38 -0.75 4.58 4.09 2i0uE1 CYS 51 HB2 -0.16 0.08 0.10 -0.04 2.97 2.95 2i0uE1 CYS 51 HB3 -0.24 0.13 0.15 -0.04 2.97 2.96 2i0uE1 TYR 52 H -0.12 0.56 -0.15 -0.55 8.29 8.03 2i0uE1 TYR 52 HA -0.17 -0.04 0.47 -0.75 4.56 4.06 2i0uE1 TYR 52 HB2 -0.20 0.17 0.20 -0.04 3.06 3.19 2i0uE1 TYR 52 HB3 -0.11 -0.06 -0.01 -0.04 2.98 2.76 2i0uE1 TYR 52 HD2 -0.22 -0.03 -0.06 -0.04 7.15 6.80 2i0uE1 TYR 52 HE2 -0.14 -0.03 -0.10 -0.04 6.85 6.54 2i0uE1 GLY 53 H -0.02 0.55 -0.18 -0.55 8.43 8.24 2i0uE1 GLY 53 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 2i0uE1 GLY 53 HA3 -0.02 0.02 0.35 -0.51 4.01 3.84 2i0uE1 ARG 54 H -0.04 0.32 -0.47 -0.55 8.46 7.72 2i0uE1 ARG 54 HA -0.03 0.07 0.65 -0.75 4.34 4.27 2i0uE1 ARG 54 HB2 -0.05 0.14 0.11 -0.04 1.90 2.06 2i0uE1 ARG 54 HB3 -0.04 -0.10 0.02 -0.04 1.80 1.63 2i0uE1 ARG 54 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.59 2i0uE1 ARG 54 HG3 -0.05 0.05 -0.03 -0.04 1.67 1.60 2i0uE1 ARG 54 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.10 2i0uE1 ARG 54 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2i0uE1 VAL 55 H -0.05 0.38 -0.20 -0.55 8.24 7.82 2i0uE1 VAL 55 HA -0.05 -0.06 0.51 -0.75 4.13 3.77 2i0uE1 VAL 55 HB -0.11 0.23 0.22 -0.04 2.12 2.42 2i0uE1 VAL 55 HG13 -0.09 -0.06 -0.13 -0.04 0.97 0.65 2i0uE1 VAL 55 HG23 -0.11 0.02 0.06 -0.04 0.95 0.88 2i0uE1 ARG 56 H -0.04 0.15 0.28 -0.55 8.46 8.30 2i0uE1 ARG 56 HA -0.03 0.20 0.86 -0.75 4.34 4.62 2i0uE1 ARG 56 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.88 2i0uE1 ARG 56 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.75 2i0uE1 ARG 56 HG2 -0.02 0.22 -0.42 -0.04 1.67 1.40 2i0uE1 ARG 56 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.54 2i0uE1 ARG 56 HD2 -0.01 -0.11 0.06 -0.04 3.22 3.11 2i0uE1 ARG 56 HD3 -0.02 0.12 0.13 -0.04 3.22 3.40 2i0uE1 GLY 59 H -0.02 0.20 0.14 -0.55 8.43 8.21 2i0uE1 GLY 59 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 2i0uE1 GLY 59 HA3 -0.02 0.10 0.61 -0.51 4.01 4.19 2i0uE1 CYS 61 H -0.04 0.26 -0.41 -0.55 8.50 7.76 2i0uE1 CYS 61 HA -0.03 0.12 0.52 -0.75 4.58 4.44 2i0uE1 CYS 61 HB2 -0.05 -0.00 -0.25 -0.04 2.97 2.63 2i0uE1 CYS 61 HB3 -0.03 -0.03 0.04 -0.04 2.97 2.92 2i0uE1 ASN 67 H -0.04 0.16 0.09 -0.55 8.53 8.19 2i0uE1 ASN 67 HA -0.06 0.29 0.77 -0.75 4.76 5.01 2i0uE1 ASN 67 HB2 -0.02 0.08 0.07 -0.04 2.88 2.96 2i0uE1 ASN 67 HB3 -0.03 -0.09 0.21 -0.04 2.79 2.84 2i0uE1 ASN 67 HD21 0.01 0.04 0.00 -0.04 7.03 7.04 2i0uE1 ASN 67 HD22 -0.00 0.04 0.00 -0.04 7.74 7.73 2i0uE1 PRO 68 HA -0.30 0.08 0.36 -0.51 4.44 4.07 2i0uE1 PRO 68 HB2 -1.88 0.04 0.01 -0.04 2.28 0.40 2i0uE1 PRO 68 HB3 -0.58 0.07 0.12 -0.04 2.02 1.59 2i0uE1 PRO 68 HG2 -0.27 -0.08 0.10 -0.04 2.03 1.74 2i0uE1 PRO 68 HG3 -0.23 0.26 0.11 -0.04 2.03 2.12 2i0uE1 PRO 68 HD2 -0.10 0.05 0.30 -0.04 3.68 3.89 2i0uE1 PRO 68 HD3 -0.15 0.34 0.19 -0.04 3.65 3.99 2i0uE1 LYS 69 H -0.13 0.10 -0.19 -0.55 8.42 7.65 2i0uE1 LYS 69 HA 0.07 0.14 0.57 -0.75 4.32 4.35 2i0uE1 LYS 69 HB2 0.06 -0.00 0.04 -0.04 1.87 1.92 2i0uE1 LYS 69 HB3 0.12 -0.02 0.08 -0.04 1.79 1.93 2i0uE1 LYS 69 HG2 0.40 0.03 -0.02 -0.04 1.46 1.83 2i0uE1 LYS 69 HG3 0.17 -0.01 -0.02 -0.04 1.46 1.57 2i0uE1 LYS 69 HD2 0.13 0.00 0.00 -0.04 1.69 1.79 2i0uE1 LYS 69 HD3 0.19 -0.01 0.01 -0.04 1.68 1.82 2i0uE1 LYS 69 HE2 0.26 0.01 -0.02 -0.04 2.99 3.20 2i0uE1 LYS 69 HE3 0.26 0.03 -0.01 -0.04 2.99 3.22 2i0uE1 LEU 70 H -0.04 0.12 -0.27 -0.55 8.37 7.63 2i0uE1 LEU 70 HA 0.02 0.17 1.01 -0.75 4.35 4.80 2i0uE1 LEU 70 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 2i0uE1 LEU 70 HB3 0.00 0.01 0.02 -0.04 1.64 1.64 2i0uE1 LEU 70 HG 0.02 -0.10 -0.14 -0.04 1.64 1.38 2i0uE1 LEU 70 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2i0uE1 LEU 70 HD23 0.03 0.04 -0.08 -0.04 0.89 0.84 2i0uE1 ALA 71 H -0.04 0.66 0.16 -0.55 8.40 8.64 2i0uE1 ALA 71 HA -0.01 -0.04 0.42 -0.75 4.34 3.95 2i0uE1 ALA 71 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.30 2i0uE1 ILE 72 H -0.01 0.07 0.20 -0.55 8.25 7.96 2i0uE1 ILE 72 HA -0.19 0.28 0.89 -0.75 4.18 4.41 2i0uE1 ILE 72 HB -0.02 -0.07 0.18 -0.04 1.89 1.94 2i0uE1 ILE 72 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.44 2i0uE1 ILE 72 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 2i0uE1 ILE 72 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 2i0uE1 ILE 72 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 2i0uE1 TYR 73 H -0.65 0.24 0.13 -0.55 8.29 7.47 2i0uE1 TYR 73 HA 0.03 0.15 0.85 -0.75 4.56 4.83 2i0uE1 TYR 73 HB2 0.03 -0.04 0.06 -0.04 3.06 3.06 2i0uE1 TYR 73 HB3 0.00 -0.03 -0.04 -0.04 2.98 2.87 2i0uE1 TYR 73 HD2 0.07 -0.01 -0.42 -0.04 7.15 6.75 2i0uE1 TYR 73 HE2 -0.15 0.01 -0.18 -0.04 6.85 6.49 2i0uE1 ALA 74 H 0.24 0.13 0.06 -0.55 8.40 8.29 2i0uE1 ALA 74 HA 0.15 0.21 0.88 -0.75 4.34 4.82 2i0uE1 ALA 74 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 2i0uE1 TYR 75 H -0.01 0.40 0.27 -0.55 8.29 8.39 2i0uE1 TYR 75 HA 0.02 0.10 0.73 -0.75 4.56 4.66 2i0uE1 TYR 75 HB2 -0.01 0.08 0.07 -0.04 3.06 3.16 2i0uE1 TYR 75 HB3 0.21 -0.02 -0.32 -0.04 2.98 2.81 2i0uE1 TYR 75 HD2 0.05 0.02 -0.17 -0.04 7.15 7.00 2i0uE1 TYR 75 HE2 0.10 -0.01 -0.13 -0.04 6.85 6.77 2i0uE1 SER 76 H 0.06 0.60 0.36 -0.55 8.46 8.93 2i0uE1 SER 76 HA -0.28 0.08 0.49 -0.75 4.49 4.02 2i0uE1 SER 76 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.99 2i0uE1 SER 76 HB3 -0.12 0.07 -0.22 -0.04 3.93 3.63 2i0uE1 PHE 77 H 0.18 0.18 0.16 -0.55 8.34 8.30 2i0uE1 PHE 77 HA 0.03 0.36 0.91 -0.75 4.62 5.17 2i0uE1 PHE 77 HB2 0.00 -0.04 0.08 -0.04 3.15 3.15 2i0uE1 PHE 77 HB3 -0.00 -0.08 -0.14 -0.04 3.06 2.80 2i0uE1 PHE 77 HD2 0.05 -0.09 -0.35 -0.04 7.28 6.85 2i0uE1 PHE 77 HE2 0.05 0.08 -0.24 -0.04 7.38 7.23 2i0uE1 PHE 77 HZ -0.01 0.18 -0.02 -0.04 7.32 7.43 2i0uE1 LYS 78 H 0.06 0.90 0.17 -0.55 8.42 8.99 2i0uE1 LYS 78 HA 0.05 0.12 0.86 -0.75 4.32 4.59 2i0uE1 LYS 78 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 2i0uE1 LYS 78 HB3 0.01 0.00 -0.01 -0.04 1.79 1.76 2i0uE1 LYS 78 HG2 -0.01 -0.02 -0.41 -0.04 1.46 0.99 2i0uE1 LYS 78 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 2i0uE1 LYS 78 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 2i0uE1 LYS 78 HD3 0.02 0.20 -0.14 -0.04 1.68 1.72 2i0uE1 LYS 78 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.85 2i0uE1 LYS 78 HE3 -0.01 -0.05 -0.25 -0.04 2.99 2.64 2i0uE1 LYS 79 H 0.05 0.18 0.07 -0.55 8.42 8.16 2i0uE1 LYS 79 HA 0.03 0.04 0.33 -0.75 4.32 3.97 2i0uE1 LYS 79 HB2 0.02 0.14 -0.18 -0.04 1.87 1.81 2i0uE1 LYS 79 HB3 0.02 0.04 0.22 -0.04 1.79 2.03 2i0uE1 LYS 79 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 2i0uE1 LYS 79 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 2i0uE1 LYS 79 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2i0uE1 LYS 79 HD3 0.02 -0.00 0.07 -0.04 1.68 1.72 2i0uE1 LYS 79 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2i0uE1 LYS 79 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2i0uE1 GLY 80 H 0.11 0.03 -0.27 -0.55 8.43 7.76 2i0uE1 GLY 80 HA2 0.12 0.03 0.25 -0.51 4.01 3.89 2i0uE1 GLY 80 HA3 0.06 0.14 0.44 -0.51 4.01 4.13 2i0uE1 ASN 81 H 0.08 0.47 -0.59 -0.55 8.53 7.95 2i0uE1 ASN 81 HA -0.01 0.19 0.91 -0.75 4.76 5.09 2i0uE1 ASN 81 HB2 -0.01 0.07 0.05 -0.04 2.88 2.95 2i0uE1 ASN 81 HB3 -0.05 0.01 0.02 -0.04 2.79 2.73 2i0uE1 ASN 81 HD21 0.00 -0.04 0.01 -0.04 7.03 6.97 2i0uE1 ASN 81 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2i0uE1 ILE 82 H -0.20 0.15 0.15 -0.55 8.25 7.81 2i0uE1 ILE 82 HA -0.67 0.15 0.64 -0.75 4.18 3.54 2i0uE1 ILE 82 HB -0.22 -0.01 0.12 -0.04 1.89 1.73 2i0uE1 ILE 82 HG12 -0.94 -0.00 -0.06 -0.04 1.49 0.44 2i0uE1 ILE 82 HG13 -0.50 0.02 -0.03 -0.04 1.21 0.66 2i0uE1 ILE 82 HG23 -0.21 -0.02 -0.20 -0.04 0.93 0.46 2i0uE1 ILE 82 HD13 -0.12 0.03 -0.04 -0.04 0.88 0.70 2i0uE1 VAL 83 H -0.13 0.70 0.36 -0.55 8.24 8.62 2i0uE1 VAL 83 HA -0.07 0.17 0.94 -0.75 4.13 4.41 2i0uE1 VAL 83 HB -0.04 -0.05 -0.02 -0.04 2.12 1.97 2i0uE1 VAL 83 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 2i0uE1 VAL 83 HG23 -0.05 0.02 -0.26 -0.04 0.95 0.62 2i0uE1 CYS 84 H -0.05 0.17 0.11 -0.55 8.50 8.18 2i0uE1 CYS 84 HA 0.03 0.06 0.75 -0.75 4.58 4.65 2i0uE1 CYS 84 HB2 -0.08 -0.01 0.15 -0.04 2.97 2.99 2i0uE1 CYS 84 HB3 -0.09 0.06 0.04 -0.04 2.97 2.95 2i0uE1 GLY 85 H 0.08 0.65 0.20 -0.55 8.43 8.81 2i0uE1 GLY 85 HA2 0.01 0.09 0.27 -0.51 4.01 3.87 2i0uE1 GLY 85 HA3 0.03 -0.07 0.16 -0.51 4.01 3.62 2i0uE1 LYS 86 H 0.01 0.11 0.04 -0.55 8.42 8.03 2i0uE1 LYS 86 HA -0.00 0.14 0.53 -0.75 4.32 4.23 2i0uE1 LYS 86 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 2i0uE1 LYS 86 HB3 0.01 -0.03 0.20 -0.04 1.79 1.93 2i0uE1 LYS 86 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.29 2i0uE1 LYS 86 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 2i0uE1 LYS 86 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 2i0uE1 LYS 86 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2i0uE1 LYS 86 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2i0uE1 LYS 86 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2i0uE1 ASN 88 H -0.00 0.45 0.22 -0.55 8.53 8.65 2i0uE1 ASN 88 HA 0.02 0.14 0.86 -0.75 4.76 5.03 2i0uE1 ASN 88 HB2 -0.02 0.06 -0.08 -0.04 2.88 2.80 2i0uE1 ASN 88 HB3 0.01 -0.15 -0.38 -0.04 2.79 2.22 2i0uE1 ASN 88 HD21 0.08 0.35 0.06 -0.04 7.03 7.48 2i0uE1 ASN 88 HD22 -0.03 0.07 -0.10 -0.04 7.74 7.63 2i0uE1 ASN 89 H 0.01 0.20 0.15 -0.55 8.53 8.34 2i0uE1 ASN 89 HA -0.01 0.24 0.93 -0.75 4.76 5.17 2i0uE1 ASN 89 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.87 2i0uE1 ASN 89 HB3 -0.01 0.01 0.06 -0.04 2.79 2.81 2i0uE1 ASN 89 HD21 -0.00 0.04 -0.13 -0.04 7.03 6.90 2i0uE1 ASN 89 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.64 2i0uE1 GLY 90 H -0.02 0.20 0.14 -0.55 8.43 8.21 2i0uE1 GLY 90 HA2 -0.02 0.12 0.36 -0.51 4.01 3.96 2i0uE1 GLY 90 HA3 -0.02 0.05 0.46 -0.51 4.01 4.00 2i0uE1 CYS 91 H -0.02 0.21 0.23 -0.55 8.50 8.36 2i0uE1 CYS 91 HA -0.04 0.09 0.42 -0.75 4.58 4.29 2i0uE1 CYS 91 HB2 -0.05 0.01 -0.01 -0.04 2.97 2.88 2i0uE1 CYS 91 HB3 -0.03 0.18 0.15 -0.04 2.97 3.23 2i0uE1 LEU 92 H -0.01 0.27 -0.10 -0.55 8.37 7.99 2i0uE1 LEU 92 HA 0.04 0.09 0.30 -0.75 4.35 4.02 2i0uE1 LEU 92 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 2i0uE1 LEU 92 HB3 0.11 -0.02 -0.01 -0.04 1.64 1.68 2i0uE1 LEU 92 HG 0.02 -0.03 0.06 -0.04 1.64 1.65 2i0uE1 LEU 92 HD13 0.04 0.02 0.07 -0.04 0.93 1.02 2i0uE1 LEU 92 HD23 0.06 0.01 -0.19 -0.04 0.89 0.72 2i0uE1 ARG 93 H -0.03 0.26 -0.69 -0.55 8.46 7.45 2i0uE1 ARG 93 HA -0.08 0.07 0.37 -0.75 4.34 3.94 2i0uE1 ARG 93 HB2 -0.03 0.08 -0.38 -0.04 1.90 1.53 2i0uE1 ARG 93 HB3 -0.04 0.14 -0.10 -0.04 1.80 1.76 2i0uE1 ARG 93 HG2 -0.07 -0.04 -0.22 -0.04 1.67 1.30 2i0uE1 ARG 93 HG3 -0.05 0.05 0.01 -0.04 1.67 1.63 2i0uE1 ARG 93 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2i0uE1 ARG 93 HD3 -0.03 0.04 0.02 -0.04 3.22 3.21 2i0uE1 ASP 94 H -0.06 0.28 -0.20 -0.55 8.40 7.88 2i0uE1 ASP 94 HA -0.08 0.04 0.36 -0.75 4.63 4.20 2i0uE1 ASP 94 HB2 -0.07 0.09 0.13 -0.04 2.71 2.81 2i0uE1 ASP 94 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.62 2i0uE1 ILE 95 H -0.10 0.56 -0.16 -0.55 8.25 8.00 2i0uE1 ILE 95 HA -0.11 0.04 0.37 -0.75 4.18 3.72 2i0uE1 ILE 95 HB -0.01 0.03 0.05 -0.04 1.89 1.92 2i0uE1 ILE 95 HG12 -0.22 -0.03 -0.01 -0.04 1.49 1.19 2i0uE1 ILE 95 HG13 -0.09 0.30 0.02 -0.04 1.21 1.40 2i0uE1 ILE 95 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 2i0uE1 ILE 95 HD13 -0.07 -0.02 -0.24 -0.04 0.88 0.50 2i0uE1 CYS 96 H -0.35 0.53 -0.19 -0.55 8.50 7.94 2i0uE1 CYS 96 HA -1.16 0.02 0.30 -0.75 4.58 2.98 2i0uE1 CYS 96 HB2 -0.93 0.03 0.09 -0.04 2.97 2.12 2i0uE1 CYS 96 HB3 -0.36 0.11 0.11 -0.04 2.97 2.78 2i0uE1 GLU 97 H -0.20 0.47 -0.36 -0.55 8.60 7.96 2i0uE1 GLU 97 HA -0.15 -0.03 0.42 -0.75 4.29 3.78 2i0uE1 GLU 97 HB2 -0.11 0.15 0.17 -0.04 2.09 2.26 2i0uE1 GLU 97 HB3 -0.10 -0.04 -0.04 -0.04 1.99 1.77 2i0uE1 GLU 97 HG2 -0.11 0.11 0.04 -0.04 2.34 2.33 2i0uE1 GLU 97 HG3 -0.08 -0.03 -0.01 -0.04 2.34 2.18 2i0uE1 CYS 98 H -0.12 0.63 -0.07 -0.55 8.50 8.39 2i0uE1 CYS 98 HA -0.11 -0.01 0.37 -0.75 4.58 4.07 2i0uE1 CYS 98 HB2 0.00 0.13 0.15 -0.04 2.97 3.21 2i0uE1 CYS 98 HB3 -0.27 -0.04 0.00 -0.04 2.97 2.62 2i0uE1 ASP 99 H -0.12 0.55 -0.22 -0.55 8.40 8.06 2i0uE1 ASP 99 HA -0.41 -0.00 0.40 -0.75 4.63 3.86 2i0uE1 ASP 99 HB2 -0.13 0.14 0.09 -0.04 2.71 2.77 2i0uE1 ASP 99 HB3 0.09 -0.08 -0.06 -0.04 2.70 2.61 2i0uE1 ARG 100 H -0.16 0.71 -0.04 -0.55 8.46 8.42 2i0uE1 ARG 100 HA -0.12 -0.03 0.38 -0.75 4.34 3.82 2i0uE1 ARG 100 HB2 -0.16 0.05 0.05 -0.04 1.90 1.80 2i0uE1 ARG 100 HB3 -0.13 0.05 0.15 -0.04 1.80 1.83 2i0uE1 ARG 100 HG2 -0.11 -0.03 -0.17 -0.04 1.67 1.32 2i0uE1 ARG 100 HG3 -0.14 -0.06 -0.06 -0.04 1.67 1.36 2i0uE1 ARG 100 HD2 -0.10 0.16 -0.02 -0.04 3.22 3.22 2i0uE1 ARG 100 HD3 -0.11 -0.10 -0.08 -0.04 3.22 2.90 2i0uE1 VAL 101 H -0.11 0.73 -0.06 -0.55 8.24 8.25 2i0uE1 VAL 101 HA -0.09 -0.00 0.41 -0.75 4.13 3.69 2i0uE1 VAL 101 HB -0.09 0.16 0.13 -0.04 2.12 2.28 2i0uE1 VAL 101 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 2i0uE1 VAL 101 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 2i0uE1 ALA 102 H -0.14 0.53 -0.20 -0.55 8.40 8.04 2i0uE1 ALA 102 HA -0.34 -0.01 0.41 -0.75 4.34 3.65 2i0uE1 ALA 102 HB3 -0.28 0.02 0.09 -0.04 1.41 1.20 2i0uE1 ALA 103 H -0.13 0.71 -0.05 -0.55 8.40 8.38 2i0uE1 ALA 103 HA -0.42 -0.01 0.42 -0.75 4.34 3.57 2i0uE1 ALA 103 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.31 2i0uE1 ASN 104 H -0.13 0.67 -0.09 -0.55 8.53 8.43 2i0uE1 ASN 104 HA -0.01 0.03 0.46 -0.75 4.76 4.49 2i0uE1 ASN 104 HB2 -0.07 0.10 0.15 -0.04 2.88 3.02 2i0uE1 ASN 104 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.72 2i0uE1 ASN 104 HD21 -0.09 -0.04 0.02 -0.04 7.03 6.88 2i0uE1 ASN 104 HD22 -0.07 -0.03 -0.04 -0.04 7.74 7.57 2i0uE1 CYS 105 H -0.17 0.51 -0.31 -0.55 8.50 7.99 2i0uE1 CYS 105 HA 0.01 -0.01 0.41 -0.75 4.58 4.25 2i0uE1 CYS 105 HB2 -0.06 0.03 0.10 -0.04 2.97 3.00 2i0uE1 CYS 105 HB3 -0.21 0.18 0.18 -0.04 2.97 3.07 2i0uE1 PHE 106 H -0.26 0.54 -0.14 -0.55 8.34 7.93 2i0uE1 PHE 106 HA -0.04 -0.06 0.34 -0.75 4.62 4.10 2i0uE1 PHE 106 HB2 -0.30 0.13 0.10 -0.04 3.15 3.04 2i0uE1 PHE 106 HB3 -0.51 -0.04 -0.05 -0.04 3.06 2.42 2i0uE1 PHE 106 HD2 -0.48 -0.08 -0.08 -0.04 7.28 6.59 2i0uE1 PHE 106 HE2 -0.26 -0.00 -0.08 -0.04 7.38 6.99 2i0uE1 PHE 106 HZ -0.07 -0.02 -0.08 -0.04 7.32 7.10 2i0uE1 HIS 107 H 0.16 0.48 -0.24 -0.55 8.41 8.25 2i0uE1 HIS 107 HA 0.06 0.04 0.41 -0.75 4.63 4.38 2i0uE1 HIS 107 HB2 0.03 0.01 0.07 -0.04 3.26 3.32 2i0uE1 HIS 107 HB3 0.01 0.09 0.19 -0.04 3.20 3.45 2i0uE1 HIS 107 HD2 0.03 0.15 0.00 -0.04 6.97 7.11 2i0uE1 HIS 107 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 2i0uE1 GLN 108 H 0.12 0.68 -0.05 -0.55 8.47 8.68 2i0uE1 GLN 108 HA 0.01 0.00 0.38 -0.75 4.36 3.99 2i0uE1 GLN 108 HB2 0.07 0.04 0.13 -0.04 2.15 2.35 2i0uE1 GLN 108 HB3 0.06 0.09 0.19 -0.04 2.02 2.31 2i0uE1 GLN 108 HG2 0.03 -0.04 -0.21 -0.04 2.40 2.14 2i0uE1 GLN 108 HG3 0.03 -0.03 0.06 -0.04 2.39 2.41 2i0uE1 GLN 108 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 2i0uE1 GLN 108 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 2i0uE1 ASN 109 H 0.08 0.48 -0.44 -0.55 8.53 8.11 2i0uE1 ASN 109 HA 0.04 0.16 0.92 -0.75 4.76 5.13 2i0uE1 ASN 109 HB2 0.14 0.14 0.04 -0.04 2.88 3.16 2i0uE1 ASN 109 HB3 0.11 -0.20 0.16 -0.04 2.79 2.82 2i0uE1 ASN 109 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.94 2i0uE1 ASN 109 HD22 0.10 0.34 -0.03 -0.04 7.74 8.11 2i0uE1 GLN 110 H -0.02 0.56 -0.25 -0.55 8.47 8.21 2i0uE1 GLN 110 HA 0.07 0.01 0.42 -0.75 4.36 4.11 2i0uE1 GLN 110 HB2 -0.04 -0.05 0.11 -0.04 2.15 2.13 2i0uE1 GLN 110 HB3 -0.03 0.13 0.21 -0.04 2.02 2.29 2i0uE1 GLN 110 HG2 -0.14 0.16 0.11 -0.04 2.40 2.48 2i0uE1 GLN 110 HG3 -0.06 -0.07 -0.14 -0.04 2.39 2.08 2i0uE1 GLN 110 HE21 -0.24 -0.02 0.05 -0.04 6.97 6.72 2i0uE1 GLN 110 HE22 -0.52 0.11 0.07 -0.04 7.69 7.31 2i0uE1 ASN 111 H 0.00 0.16 -0.28 -0.55 8.53 7.87 2i0uE1 ASN 111 HA 0.02 0.16 0.58 -0.75 4.76 4.77 2i0uE1 ASN 111 HB2 0.01 0.01 0.03 -0.04 2.88 2.89 2i0uE1 ASN 111 HB3 0.01 -0.00 0.10 -0.04 2.79 2.86 2i0uE1 ASN 111 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2i0uE1 ASN 111 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2i0uE1 THR 112 H 0.07 0.39 -0.26 -0.55 8.28 7.93 2i0uE1 THR 112 HA 0.04 0.23 0.91 -0.75 4.39 4.82 2i0uE1 THR 112 HB 0.07 -0.07 0.14 -0.04 4.32 4.42 2i0uE1 THR 112 HG23 0.04 -0.00 -0.04 -0.04 1.22 1.17 2i0uE1 TYR 113 H 0.17 0.23 -0.22 -0.55 8.29 7.91 2i0uE1 TYR 113 HA 0.04 -0.13 0.37 -0.75 4.56 4.08 2i0uE1 TYR 113 HB2 -0.06 0.03 0.15 -0.04 3.06 3.13 2i0uE1 TYR 113 HB3 -0.06 0.14 0.13 -0.04 2.98 3.15 2i0uE1 TYR 113 HD2 -0.28 -0.05 -0.16 -0.04 7.15 6.61 2i0uE1 TYR 113 HE2 -0.80 0.03 -0.11 -0.04 6.85 5.92 2i0uE1 ASN 114 H -0.16 0.08 0.17 -0.55 8.53 8.07 2i0uE1 ASN 114 HA -0.15 0.21 0.93 -0.75 4.76 5.00 2i0uE1 ASN 114 HB2 -0.28 0.21 0.05 -0.04 2.88 2.83 2i0uE1 ASN 114 HB3 -0.79 -0.08 0.21 -0.04 2.79 2.08 2i0uE1 ASN 114 HD21 -0.43 0.02 0.01 -0.04 7.03 6.58 2i0uE1 ASN 114 HD22 -0.62 0.06 0.03 -0.04 7.74 7.16 2i0uE1 LYS 115 H -0.05 0.29 0.09 -0.55 8.42 8.20 2i0uE1 LYS 115 HA 0.00 0.11 0.37 -0.75 4.32 4.05 2i0uE1 LYS 115 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 2i0uE1 LYS 115 HB3 0.05 0.05 0.09 -0.04 1.79 1.93 2i0uE1 LYS 115 HG2 0.23 0.04 0.03 -0.04 1.46 1.71 2i0uE1 LYS 115 HG3 0.18 0.02 0.03 -0.04 1.46 1.65 2i0uE1 LYS 115 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 2i0uE1 LYS 115 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 2i0uE1 LYS 115 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 2i0uE1 LYS 115 HE3 0.06 0.04 0.00 -0.04 2.99 3.06 2i0uE1 ASN 116 H -0.25 0.03 -0.47 -0.55 8.53 7.29 2i0uE1 ASN 116 HA -0.05 0.16 0.52 -0.75 4.76 4.63 2i0uE1 ASN 116 HB2 -0.35 -0.02 0.01 -0.04 2.88 2.47 2i0uE1 ASN 116 HB3 -0.09 0.03 0.08 -0.04 2.79 2.76 2i0uE1 ASN 116 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 2i0uE1 ASN 116 HD22 -0.13 0.01 0.01 -0.04 7.74 7.59 2i0uE1 TYR 117 H -0.28 0.53 -0.25 -0.55 8.29 7.74 2i0uE1 TYR 117 HA -0.24 0.18 0.76 -0.75 4.56 4.50 2i0uE1 TYR 117 HB2 -1.02 0.13 0.12 -0.04 3.06 2.25 2i0uE1 TYR 117 HB3 -0.76 -0.21 0.23 -0.04 2.98 2.19 2i0uE1 TYR 117 HD2 -0.23 0.04 -0.12 -0.04 7.15 6.79 2i0uE1 TYR 117 HE2 -0.07 0.05 -0.03 -0.04 6.85 6.75 2i0uE1 LYS 118 H -0.08 0.30 -0.34 -0.55 8.42 7.75 2i0uE1 LYS 118 HA -0.19 0.15 0.69 -0.75 4.32 4.21 2i0uE1 LYS 118 HB2 -0.03 -0.06 0.17 -0.04 1.87 1.90 2i0uE1 LYS 118 HB3 -0.04 0.01 0.11 -0.04 1.79 1.84 2i0uE1 LYS 118 HG2 -0.21 -0.09 0.03 -0.04 1.46 1.15 2i0uE1 LYS 118 HG3 -1.39 0.05 0.01 -0.04 1.46 0.09 2i0uE1 LYS 118 HD2 -0.19 0.14 0.06 -0.04 1.69 1.66 2i0uE1 LYS 118 HD3 0.04 -0.12 0.05 -0.04 1.68 1.61 2i0uE1 LYS 118 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2i0uE1 LYS 118 HE3 -0.07 -0.16 0.01 -0.04 2.99 2.73 2i0uE1 PHE 119 H -0.33 0.62 0.18 -0.55 8.34 8.26 2i0uE1 PHE 119 HA 0.09 0.01 0.26 -0.75 4.62 4.23 2i0uE1 PHE 119 HB2 0.06 0.15 0.05 -0.04 3.15 3.36 2i0uE1 PHE 119 HB3 0.09 -0.07 0.12 -0.04 3.06 3.16 2i0uE1 PHE 119 HD2 0.15 0.00 -0.06 -0.04 7.28 7.33 2i0uE1 PHE 119 HE2 0.19 -0.02 0.01 -0.04 7.38 7.52 2i0uE1 PHE 119 HZ 0.16 -0.04 0.02 -0.04 7.32 7.42 2i0uE1 LEU 120 H -0.03 0.11 -0.28 -0.55 8.37 7.63 2i0uE1 LEU 120 HA 0.02 0.05 0.23 -0.75 4.35 3.90 2i0uE1 LEU 120 HB2 -0.14 0.06 0.02 -0.04 1.64 1.54 2i0uE1 LEU 120 HB3 -0.10 0.09 -0.15 -0.04 1.64 1.44 2i0uE1 LEU 120 HG -0.08 0.08 -0.12 -0.04 1.64 1.48 2i0uE1 LEU 120 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 2i0uE1 LEU 120 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.42 2i0uE1 SER 121 H 0.02 0.08 0.13 -0.55 8.46 8.14 2i0uE1 SER 121 HA 0.04 0.12 0.45 -0.75 4.49 4.34 2i0uE1 SER 121 HB2 0.02 -0.05 0.10 -0.04 3.95 3.97 2i0uE1 SER 121 HB3 0.02 0.11 0.14 -0.04 3.93 4.16 2i0uE1 SER 122 H 0.03 0.17 0.15 -0.55 8.46 8.25 2i0uE1 SER 122 HA -0.01 0.19 0.29 -0.75 4.49 4.20 2i0uE1 SER 122 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2i0uE1 SER 122 HB3 0.04 0.06 0.09 -0.04 3.93 4.08 2i0uE1 SER 124 H -0.00 0.05 -0.35 -0.55 8.46 7.61 2i0uE1 SER 124 HA -0.01 0.10 0.31 -0.75 4.49 4.13 2i0uE1 SER 124 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 2i0uE1 SER 124 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2i0uE1 ARG 125 H -0.03 0.50 -0.56 -0.55 8.46 7.82 2i0uE1 ARG 125 HA -0.04 0.14 0.81 -0.75 4.34 4.50 2i0uE1 ARG 125 HB2 -0.08 0.14 0.01 -0.04 1.90 1.93 2i0uE1 ARG 125 HB3 -0.09 -0.02 0.15 -0.04 1.80 1.80 2i0uE1 ARG 125 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.55 2i0uE1 ARG 125 HG3 -0.02 -0.09 -0.12 -0.04 1.67 1.39 2i0uE1 ARG 125 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2i0uE1 ARG 125 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 2i0uE1 CYS 126 H -0.05 0.51 -0.41 -0.55 8.50 8.01 2i0uE1 CYS 126 HA -0.08 0.08 0.86 -0.75 4.58 4.68 2i0uE1 CYS 126 HB2 -0.09 0.04 0.10 -0.04 2.97 2.97 2i0uE1 CYS 126 HB3 -0.16 0.27 0.16 -0.04 2.97 3.19 2i0uE1 ARG 127 H -0.04 0.10 -0.16 -0.55 8.46 7.81 2i0uE1 ARG 127 HA -0.02 0.24 0.83 -0.75 4.34 4.64 2i0uE1 ARG 127 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 2i0uE1 ARG 127 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 2i0uE1 ARG 127 HG2 -0.02 0.04 -0.09 -0.04 1.67 1.56 2i0uE1 ARG 127 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 2i0uE1 ARG 127 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2i0uE1 ARG 127 HD3 -0.02 0.15 -0.39 -0.04 3.22 2.92 2i0uE1 GLN 128 H -0.03 -0.04 -0.01 -0.55 8.47 7.84 2i0uE1 GLN 128 HA -0.01 0.02 0.32 -0.75 4.36 3.93 2i0uE1 GLN 128 HB2 -0.02 -0.05 -0.00 -0.04 2.15 2.04 2i0uE1 GLN 128 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2i0uE1 GLN 128 HG2 -0.03 0.05 0.07 -0.04 2.40 2.45 2i0uE1 GLN 128 HG3 -0.02 0.00 0.08 -0.04 2.39 2.41 2i0uE1 GLN 128 HE21 -0.06 0.28 0.09 -0.04 6.97 7.25 2i0uE1 GLN 128 HE22 -0.04 -0.00 0.05 -0.04 7.69 7.66 2i0uE1 THR 129 H -0.00 0.02 0.14 -0.55 8.28 7.89 2i0uE1 THR 129 HA 0.01 0.10 0.43 -0.75 4.39 4.18 2i0uE1 THR 129 HB 0.01 0.05 0.03 -0.04 4.32 4.37 2i0uE1 THR 129 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 2i0uE1 SER 130 H 0.03 0.14 0.16 -0.55 8.46 8.25 2i0uE1 SER 130 HA 0.05 0.21 0.92 -0.75 4.49 4.91 2i0uE1 SER 130 HB2 0.09 -0.03 0.12 -0.04 3.95 4.09 2i0uE1 SER 130 HB3 0.18 0.13 0.02 -0.04 3.93 4.22 2i0uE1 GLU 131 H -0.08 0.17 0.09 -0.55 8.60 8.23 2i0uE1 GLU 131 HA 0.00 0.02 0.47 -0.75 4.29 4.03 2i0uE1 GLU 131 HB2 -0.17 -0.02 0.06 -0.04 2.09 1.92 2i0uE1 GLU 131 HB3 -0.36 0.00 0.02 -0.04 1.99 1.61 2i0uE1 GLU 131 HG2 -0.09 -0.04 -0.02 -0.04 2.34 2.15 2i0uE1 GLU 131 HG3 0.04 0.25 -0.01 -0.04 2.34 2.57 2i0uE1 GLN 132 H 0.06 0.06 0.16 -0.55 8.47 8.21 2i0uE1 GLN 132 HA 0.11 0.06 0.49 -0.75 4.36 4.28 2i0uE1 GLN 132 HB2 0.05 0.05 0.03 -0.04 2.15 2.24 2i0uE1 GLN 132 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 2i0uE1 GLN 132 HG2 0.04 -0.09 0.13 -0.04 2.40 2.44 2i0uE1 GLN 132 HG3 0.05 0.08 -0.08 -0.04 2.39 2.40 2i0uE1 GLN 132 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 2i0uE1 GLN 132 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 2i0uE1 CYS 133 H 0.06 0.08 0.05 -0.55 8.50 8.14 2i0uE1 CYS 133 HA 0.03 0.14 0.21 -0.75 4.58 4.21 2i0uE1 CYS 133 HB2 -0.04 -0.00 0.09 -0.04 2.97 2.98 2i0uE1 CYS 133 HB3 -0.10 0.03 0.05 -0.04 2.97 2.91