============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 13 1.000 6.038 -4.473 -6.070 -99.200 -91.000 TYR 14 0.840 11.566 -3.013 0.643 -99.200 -91.000 TYR 28 0.840 1.081 -5.502 -4.738 -99.200 -91.000 PHE 30 1.000 -4.046 -10.336 -5.746 -99.200 -91.000 HIS 40 0.900 0.513 1.116 4.143 -99.200 -91.000 HIS 63 0.900 3.025 -8.498 -11.273 -99.200 -91.000 PHE 77 1.000 0.898 11.147 -2.754 -99.200 -91.000 HIS 80 0.900 -4.239 14.612 -7.070 -99.200 -91.000 TYR 88 0.840 -0.419 6.283 -13.484 -99.200 -91.000 TYR 92 0.840 -9.056 5.383 -11.581 -99.200 -91.000 HIS 97 0.900 -21.736 8.335 -16.327 -99.200 -91.000 HIS 98 0.900 -15.539 6.682 -21.178 -99.200 -91.000 HIS 99 0.900 -15.320 1.169 -19.436 -99.200 -91.000 HIS 100 0.900 -21.493 0.441 -25.524 -99.200 -91.000 HIS 101 0.900 -25.562 -1.171 -18.904 -99.200 -91.000 HIS 102 0.900 -20.712 -6.810 -22.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r57A16 MET 1 HA -0.01 -0.08 0.15 -0.75 4.52 3.82 1r57A16 MET 1 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1r57A16 MET 1 HB3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 1r57A16 MET 1 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.60 1r57A16 MET 1 HG3 -0.01 0.03 0.04 -0.04 2.56 2.57 1r57A16 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1r57A16 SER 2 H -0.01 0.14 -0.02 -0.55 8.46 8.02 1r57A16 SER 2 HA 0.00 0.02 0.37 -0.75 4.49 4.13 1r57A16 SER 2 HB2 0.00 0.11 0.21 -0.04 3.95 4.23 1r57A16 SER 2 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 1r57A16 ASN 3 H 0.00 0.48 0.30 -0.55 8.53 8.76 1r57A16 ASN 3 HA 0.01 0.31 0.95 -0.75 4.76 5.28 1r57A16 ASN 3 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 1r57A16 ASN 3 HB3 0.02 -0.08 -0.04 -0.04 2.79 2.64 1r57A16 ASN 3 HD21 0.02 -0.07 0.03 -0.04 7.03 6.96 1r57A16 ASN 3 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1r57A16 LEU 4 H -0.00 0.26 0.02 -0.55 8.37 8.10 1r57A16 LEU 4 HA -0.00 0.10 0.76 -0.75 4.35 4.46 1r57A16 LEU 4 HB2 0.00 -0.06 0.06 -0.04 1.64 1.60 1r57A16 LEU 4 HB3 -0.00 0.07 0.22 -0.04 1.64 1.89 1r57A16 LEU 4 HG 0.01 -0.02 -0.02 -0.04 1.64 1.56 1r57A16 LEU 4 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 1r57A16 LEU 4 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.69 1r57A16 GLU 5 H -0.03 0.39 0.12 -0.55 8.60 8.53 1r57A16 GLU 5 HA -0.04 0.02 0.16 -0.75 4.29 3.68 1r57A16 GLU 5 HB2 -0.05 -0.13 0.12 -0.04 2.09 1.98 1r57A16 GLU 5 HB3 -0.03 0.43 0.05 -0.04 1.99 2.39 1r57A16 GLU 5 HG2 -0.07 -0.01 -0.59 -0.04 2.34 1.63 1r57A16 GLU 5 HG3 -0.04 -0.01 -0.22 -0.04 2.34 2.02 1r57A16 ILE 6 H -0.08 0.16 0.04 -0.55 8.25 7.83 1r57A16 ILE 6 HA -0.09 0.11 0.59 -0.75 4.18 4.05 1r57A16 ILE 6 HB -0.17 -0.00 0.18 -0.04 1.89 1.85 1r57A16 ILE 6 HG12 -0.07 -0.01 -0.15 -0.04 1.49 1.22 1r57A16 ILE 6 HG13 -0.08 -0.07 -0.03 -0.04 1.21 0.99 1r57A16 ILE 6 HG23 -0.24 0.01 -0.10 -0.04 0.93 0.55 1r57A16 ILE 6 HD13 -0.14 0.00 -0.03 -0.04 0.88 0.67 1r57A16 LYS 7 H -0.25 0.57 0.35 -0.55 8.42 8.54 1r57A16 LYS 7 HA -0.14 0.08 0.70 -0.75 4.32 4.21 1r57A16 LYS 7 HB2 -1.22 0.15 0.14 -0.04 1.87 0.91 1r57A16 LYS 7 HB3 -0.51 -0.03 0.06 -0.04 1.79 1.26 1r57A16 LYS 7 HG2 -0.13 -0.05 -0.04 -0.04 1.46 1.20 1r57A16 LYS 7 HG3 -0.21 0.05 -0.03 -0.04 1.46 1.23 1r57A16 LYS 7 HD2 -0.12 0.03 -0.06 -0.04 1.69 1.51 1r57A16 LYS 7 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.48 1r57A16 LYS 7 HE2 0.04 -0.01 0.06 -0.04 2.99 3.04 1r57A16 LYS 7 HE3 -0.02 -0.08 -0.00 -0.04 2.99 2.84 1r57A16 GLN 8 H -0.00 0.15 0.20 -0.55 8.47 8.27 1r57A16 GLN 8 HA 0.33 0.20 1.05 -0.75 4.36 5.18 1r57A16 GLN 8 HB2 0.15 0.08 0.11 -0.04 2.15 2.44 1r57A16 GLN 8 HB3 0.37 0.02 0.01 -0.04 2.02 2.39 1r57A16 GLN 8 HG2 0.08 -0.04 0.14 -0.04 2.40 2.54 1r57A16 GLN 8 HG3 0.09 -0.02 0.00 -0.04 2.39 2.42 1r57A16 GLN 8 HE21 0.05 0.00 -0.00 -0.04 6.97 6.98 1r57A16 GLN 8 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 1r57A16 GLY 9 H 0.01 0.82 0.34 -0.55 8.43 9.05 1r57A16 GLY 9 HA2 0.11 0.16 0.69 -0.51 4.01 4.46 1r57A16 GLY 9 HA3 0.10 -0.00 0.24 -0.51 4.01 3.84 1r57A16 GLU 10 H -0.02 0.14 0.10 -0.55 8.60 8.27 1r57A16 GLU 10 HA -0.07 0.07 0.59 -0.75 4.29 4.13 1r57A16 GLU 10 HB2 -0.05 -0.01 0.20 -0.04 2.09 2.19 1r57A16 GLU 10 HB3 -0.05 0.05 0.07 -0.04 1.99 2.01 1r57A16 GLU 10 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.34 1r57A16 GLU 10 HG3 -0.02 0.03 0.05 -0.04 2.34 2.35 1r57A16 ASN 11 H -0.19 0.22 0.34 -0.55 8.53 8.35 1r57A16 ASN 11 HA -0.69 0.04 0.42 -0.75 4.76 3.77 1r57A16 ASN 11 HB2 -0.19 0.13 -0.13 -0.04 2.88 2.65 1r57A16 ASN 11 HB3 -0.35 0.11 0.37 -0.04 2.79 2.88 1r57A16 ASN 11 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 1r57A16 ASN 11 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.61 1r57A16 LYS 12 H -0.33 0.36 -0.29 -0.55 8.42 7.61 1r57A16 LYS 12 HA -0.11 0.08 0.76 -0.75 4.32 4.29 1r57A16 LYS 12 HB2 0.00 0.11 0.06 -0.04 1.87 2.00 1r57A16 LYS 12 HB3 -0.12 0.06 -0.21 -0.04 1.79 1.47 1r57A16 LYS 12 HG2 -0.07 0.07 -0.43 -0.04 1.46 0.99 1r57A16 LYS 12 HG3 0.05 -0.07 -0.40 -0.04 1.46 0.99 1r57A16 LYS 12 HD2 0.01 0.02 -0.19 -0.04 1.69 1.49 1r57A16 LYS 12 HD3 -0.03 0.02 -0.14 -0.04 1.68 1.49 1r57A16 LYS 12 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.80 1r57A16 LYS 12 HE3 -0.11 -0.03 -0.15 -0.04 2.99 2.67 1r57A16 PHE 13 H 0.16 0.74 0.39 -0.55 8.34 9.08 1r57A16 PHE 13 HA 0.14 0.20 0.91 -0.75 4.62 5.11 1r57A16 PHE 13 HB2 0.08 -0.07 0.05 -0.04 3.15 3.16 1r57A16 PHE 13 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 1r57A16 PHE 13 HD2 0.02 0.05 -0.09 -0.04 7.28 7.22 1r57A16 PHE 13 HE2 -0.17 -0.01 -0.12 -0.04 7.38 7.04 1r57A16 PHE 13 HZ -0.10 0.01 -0.09 -0.04 7.32 7.10 1r57A16 TYR 14 H 0.05 0.80 0.25 -0.55 8.29 8.84 1r57A16 TYR 14 HA 0.10 0.34 0.95 -0.75 4.56 5.19 1r57A16 TYR 14 HB2 0.06 -0.02 -0.04 -0.04 3.06 3.03 1r57A16 TYR 14 HB3 0.07 -0.03 -0.23 -0.04 2.98 2.75 1r57A16 TYR 14 HD2 0.05 -0.03 -0.44 -0.04 7.15 6.70 1r57A16 TYR 14 HE2 0.04 0.09 -0.47 -0.04 6.85 6.47 1r57A16 ILE 15 H 0.14 0.63 0.36 -0.55 8.25 8.83 1r57A16 ILE 15 HA -0.05 0.35 1.19 -0.75 4.18 4.93 1r57A16 ILE 15 HB 0.05 -0.11 0.20 -0.04 1.89 1.98 1r57A16 ILE 15 HG12 -0.03 0.20 -0.31 -0.04 1.49 1.32 1r57A16 ILE 15 HG13 0.02 -0.06 -0.17 -0.04 1.21 0.96 1r57A16 ILE 15 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 1r57A16 ILE 15 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.69 1r57A16 GLY 16 H 0.02 0.44 0.30 -0.55 8.43 8.65 1r57A16 GLY 16 HA2 0.06 -0.05 0.45 -0.51 4.01 3.95 1r57A16 GLY 16 HA3 0.12 0.28 0.72 -0.51 4.01 4.62 1r57A16 ASP 17 H 0.06 0.15 0.25 -0.55 8.40 8.31 1r57A16 ASP 17 HA 0.04 0.10 0.52 -0.75 4.63 4.54 1r57A16 ASP 17 HB2 0.04 -0.09 0.16 -0.04 2.71 2.78 1r57A16 ASP 17 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1r57A16 ASP 18 H 0.08 0.11 -0.02 -0.55 8.40 8.02 1r57A16 ASP 18 HA 0.12 0.31 0.67 -0.75 4.63 4.97 1r57A16 ASP 18 HB2 0.03 -0.10 -0.05 -0.04 2.71 2.56 1r57A16 ASP 18 HB3 0.03 -0.11 0.15 -0.04 2.70 2.74 1r57A16 GLU 19 H 0.02 0.22 0.09 -0.55 8.60 8.39 1r57A16 GLU 19 HA -0.25 0.17 0.46 -0.75 4.29 3.92 1r57A16 GLU 19 HB2 -0.06 -0.02 0.06 -0.04 2.09 2.02 1r57A16 GLU 19 HB3 -0.15 0.05 -0.00 -0.04 1.99 1.85 1r57A16 GLU 19 HG2 -0.11 0.03 0.00 -0.04 2.34 2.23 1r57A16 GLU 19 HG3 -0.36 0.05 -0.03 -0.04 2.34 1.95 1r57A16 ASN 20 H -0.01 0.05 -0.16 -0.55 8.53 7.87 1r57A16 ASN 20 HA -0.02 0.14 0.40 -0.75 4.76 4.52 1r57A16 ASN 20 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.78 1r57A16 ASN 20 HB3 -0.00 0.05 0.04 -0.04 2.79 2.84 1r57A16 ASN 20 HD21 0.00 0.01 -0.01 -0.04 7.03 7.00 1r57A16 ASN 20 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 1r57A16 ASN 21 H 0.02 0.13 -1.02 -0.55 8.53 7.12 1r57A16 ASN 21 HA 0.02 0.25 0.79 -0.75 4.76 5.07 1r57A16 ASN 21 HB2 0.04 -0.26 0.14 -0.04 2.88 2.76 1r57A16 ASN 21 HB3 0.04 -0.01 0.19 -0.04 2.79 2.96 1r57A16 ASN 21 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1r57A16 ASN 21 HD22 0.01 0.03 -0.06 -0.04 7.74 7.69 1r57A16 ALA 22 H 0.02 0.28 -0.29 -0.55 8.40 7.86 1r57A16 ALA 22 HA 0.15 0.19 0.75 -0.75 4.34 4.68 1r57A16 ALA 22 HB3 0.04 0.02 0.01 -0.04 1.41 1.43 1r57A16 LEU 23 H 0.08 0.44 0.23 -0.55 8.37 8.57 1r57A16 LEU 23 HA 0.04 0.07 0.61 -0.75 4.35 4.31 1r57A16 LEU 23 HB2 0.04 0.10 0.12 -0.04 1.64 1.87 1r57A16 LEU 23 HB3 0.03 -0.07 0.16 -0.04 1.64 1.73 1r57A16 LEU 23 HG 0.03 -0.02 -0.09 -0.04 1.64 1.52 1r57A16 LEU 23 HD13 0.04 0.03 0.00 -0.04 0.93 0.96 1r57A16 LEU 23 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1r57A16 ALA 24 H 0.10 0.30 -0.04 -0.55 8.40 8.21 1r57A16 ALA 24 HA 0.07 0.15 0.94 -0.75 4.34 4.75 1r57A16 ALA 24 HB3 0.07 -0.01 0.09 -0.04 1.41 1.51 1r57A16 GLU 25 H 0.09 0.64 0.08 -0.55 8.60 8.86 1r57A16 GLU 25 HA 0.17 0.22 0.97 -0.75 4.29 4.89 1r57A16 GLU 25 HB2 0.09 0.07 -0.04 -0.04 2.09 2.17 1r57A16 GLU 25 HB3 0.11 -0.01 0.20 -0.04 1.99 2.24 1r57A16 GLU 25 HG2 0.16 -0.01 -0.07 -0.04 2.34 2.38 1r57A16 GLU 25 HG3 0.14 -0.05 -0.26 -0.04 2.34 2.13 1r57A16 ILE 26 H 0.14 0.60 0.32 -0.55 8.25 8.77 1r57A16 ILE 26 HA 0.05 0.15 0.81 -0.75 4.18 4.43 1r57A16 ILE 26 HB 0.12 -0.00 -0.13 -0.04 1.89 1.84 1r57A16 ILE 26 HG12 0.13 0.04 -0.30 -0.04 1.49 1.32 1r57A16 ILE 26 HG13 0.08 -0.02 0.04 -0.04 1.21 1.27 1r57A16 ILE 26 HG23 0.22 0.00 -0.06 -0.04 0.93 1.05 1r57A16 ILE 26 HD13 0.08 -0.00 -0.19 -0.04 0.88 0.73 1r57A16 THR 27 H -0.14 0.38 0.33 -0.55 8.28 8.30 1r57A16 THR 27 HA -0.07 0.25 1.19 -0.75 4.39 5.01 1r57A16 THR 27 HB -0.23 0.13 0.10 -0.04 4.32 4.29 1r57A16 THR 27 HG23 -0.22 0.01 -0.10 -0.04 1.22 0.87 1r57A16 TYR 28 H -0.26 0.89 0.39 -0.55 8.29 8.76 1r57A16 TYR 28 HA -0.08 0.23 0.96 -0.75 4.56 4.92 1r57A16 TYR 28 HB2 -0.09 0.02 -0.14 -0.04 3.06 2.81 1r57A16 TYR 28 HB3 -0.03 -0.04 -0.25 -0.04 2.98 2.61 1r57A16 TYR 28 HD2 -0.15 -0.03 -0.28 -0.04 7.15 6.65 1r57A16 TYR 28 HE2 -0.51 0.02 -0.20 -0.04 6.85 6.12 1r57A16 ARG 29 H -0.02 0.66 0.35 -0.55 8.46 8.89 1r57A16 ARG 29 HA -0.11 0.16 0.91 -0.75 4.34 4.54 1r57A16 ARG 29 HB2 -0.08 0.03 -0.16 -0.04 1.90 1.65 1r57A16 ARG 29 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 1r57A16 ARG 29 HG2 0.05 0.18 -0.11 -0.04 1.67 1.75 1r57A16 ARG 29 HG3 0.02 -0.03 0.13 -0.04 1.67 1.75 1r57A16 ARG 29 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1r57A16 ARG 29 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1r57A16 PHE 30 H 0.28 0.16 0.14 -0.55 8.34 8.36 1r57A16 PHE 30 HA 0.03 0.18 0.68 -0.75 4.62 4.76 1r57A16 PHE 30 HB2 0.00 -0.02 0.13 -0.04 3.15 3.22 1r57A16 PHE 30 HB3 0.01 -0.03 -0.14 -0.04 3.06 2.87 1r57A16 PHE 30 HD2 0.01 0.01 -0.11 -0.04 7.28 7.16 1r57A16 PHE 30 HE2 0.07 0.04 -0.04 -0.04 7.38 7.41 1r57A16 PHE 30 HZ 0.10 0.02 -0.05 -0.04 7.32 7.34 1r57A16 VAL 31 H 0.06 0.53 0.30 -0.55 8.24 8.59 1r57A16 VAL 31 HA 0.05 0.15 0.76 -0.75 4.13 4.34 1r57A16 VAL 31 HB 0.02 -0.00 0.01 -0.04 2.12 2.11 1r57A16 VAL 31 HG13 0.02 0.00 -0.04 -0.04 0.97 0.90 1r57A16 VAL 31 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1r57A16 ASP 32 H 0.09 0.25 -0.02 -0.55 8.40 8.17 1r57A16 ASP 32 HA 0.05 0.12 0.59 -0.75 4.63 4.64 1r57A16 ASP 32 HB2 0.02 0.16 -0.09 -0.04 2.71 2.76 1r57A16 ASP 32 HB3 0.02 -0.06 0.06 -0.04 2.70 2.69 1r57A16 ASN 33 H 0.07 0.20 -0.02 -0.55 8.53 8.24 1r57A16 ASN 33 HA 0.04 0.06 0.38 -0.75 4.76 4.48 1r57A16 ASN 33 HB2 0.02 -0.00 -0.09 -0.04 2.88 2.77 1r57A16 ASN 33 HB3 0.04 0.07 -0.12 -0.04 2.79 2.74 1r57A16 ASN 33 HD21 0.03 -0.07 0.05 -0.04 7.03 7.01 1r57A16 ASN 33 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1r57A16 ASN 34 H 0.07 0.41 0.60 -0.55 8.53 9.07 1r57A16 ASN 34 HA 0.16 0.25 0.87 -0.75 4.76 5.28 1r57A16 ASN 34 HB2 0.05 -0.01 0.02 -0.04 2.88 2.89 1r57A16 ASN 34 HB3 0.03 -0.02 0.12 -0.04 2.79 2.88 1r57A16 ASN 34 HD21 0.05 -0.10 0.06 -0.04 7.03 7.00 1r57A16 ASN 34 HD22 0.03 0.73 0.24 -0.04 7.74 8.70 1r57A16 GLU 35 H 0.05 0.26 0.20 -0.55 8.60 8.57 1r57A16 GLU 35 HA -0.02 0.15 0.73 -0.75 4.29 4.40 1r57A16 GLU 35 HB2 0.02 -0.05 0.22 -0.04 2.09 2.23 1r57A16 GLU 35 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.93 1r57A16 GLU 35 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.29 1r57A16 GLU 35 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1r57A16 ILE 36 H -0.07 0.83 0.41 -0.55 8.25 8.87 1r57A16 ILE 36 HA -0.16 0.13 1.01 -0.75 4.18 4.40 1r57A16 ILE 36 HB -0.16 -0.06 -0.18 -0.04 1.89 1.45 1r57A16 ILE 36 HG12 -0.11 0.13 -0.05 -0.04 1.49 1.42 1r57A16 ILE 36 HG13 -0.08 -0.13 0.04 -0.04 1.21 1.00 1r57A16 ILE 36 HG23 -0.83 0.01 -0.27 -0.04 0.93 -0.19 1r57A16 ILE 36 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.52 1r57A16 ASN 37 H -0.04 0.76 0.36 -0.55 8.53 9.06 1r57A16 ASN 37 HA -0.00 0.53 1.09 -0.75 4.76 5.61 1r57A16 ASN 37 HB2 0.01 0.01 0.02 -0.04 2.88 2.88 1r57A16 ASN 37 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 1r57A16 ASN 37 HD21 0.02 0.04 -0.42 -0.04 7.03 6.63 1r57A16 ASN 37 HD22 0.01 -0.04 -0.16 -0.04 7.74 7.51 1r57A16 ILE 38 H 0.02 0.54 0.33 -0.55 8.25 8.59 1r57A16 ILE 38 HA 0.05 0.32 1.11 -0.75 4.18 4.91 1r57A16 ILE 38 HB 0.03 -0.17 0.20 -0.04 1.89 1.91 1r57A16 ILE 38 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.35 1r57A16 ILE 38 HG13 0.06 0.10 -0.05 -0.04 1.21 1.27 1r57A16 ILE 38 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 1r57A16 ILE 38 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.60 1r57A16 ASP 39 H -0.03 0.44 0.05 -0.55 8.40 8.31 1r57A16 ASP 39 HA 0.03 0.06 0.29 -0.75 4.63 4.26 1r57A16 ASP 39 HB2 -0.03 0.06 -0.00 -0.04 2.71 2.69 1r57A16 ASP 39 HB3 -0.18 -0.07 0.10 -0.04 2.70 2.52 1r57A16 HIS 40 H -0.24 0.20 0.15 -0.55 8.41 7.97 1r57A16 HIS 40 HA 0.05 0.08 0.67 -0.75 4.63 4.68 1r57A16 HIS 40 HB2 0.02 0.02 -0.03 -0.04 3.26 3.23 1r57A16 HIS 40 HB3 0.02 0.13 -0.16 -0.04 3.20 3.15 1r57A16 HIS 40 HD2 0.02 -0.03 -0.32 -0.04 6.97 6.60 1r57A16 HIS 40 HE1 -0.01 0.06 -0.06 -0.04 7.75 7.69 1r57A16 THR 41 H 0.16 0.17 0.12 -0.55 8.28 8.17 1r57A16 THR 41 HA 0.12 0.28 1.07 -0.75 4.39 5.10 1r57A16 THR 41 HB 0.23 -0.06 0.18 -0.04 4.32 4.62 1r57A16 THR 41 HG23 0.24 0.02 -0.06 -0.04 1.22 1.38 1r57A16 GLY 42 H 0.13 0.73 0.10 -0.55 8.43 8.84 1r57A16 GLY 42 HA2 0.02 0.18 0.81 -0.51 4.01 4.51 1r57A16 GLY 42 HA3 0.08 0.01 0.31 -0.51 4.01 3.91 1r57A16 VAL 43 H -0.06 0.24 -0.02 -0.55 8.24 7.85 1r57A16 VAL 43 HA 0.03 0.19 0.99 -0.75 4.13 4.59 1r57A16 VAL 43 HB -0.13 -0.01 0.11 -0.04 2.12 2.04 1r57A16 VAL 43 HG13 0.03 0.06 -0.00 -0.04 0.97 1.02 1r57A16 VAL 43 HG23 0.11 -0.03 -0.06 -0.04 0.95 0.92 1r57A16 SER 44 H 0.01 0.73 0.34 -0.55 8.46 8.99 1r57A16 SER 44 HA -0.01 0.06 0.43 -0.75 4.49 4.21 1r57A16 SER 44 HB2 0.00 -0.18 0.14 -0.04 3.95 3.87 1r57A16 SER 44 HB3 0.01 0.12 0.22 -0.04 3.93 4.25 1r57A16 ASP 45 H -0.02 0.17 0.20 -0.55 8.40 8.21 1r57A16 ASP 45 HA -0.02 0.17 0.60 -0.75 4.63 4.62 1r57A16 ASP 45 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.75 1r57A16 ASP 45 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 1r57A16 GLU 46 H -0.00 -0.00 -0.15 -0.55 8.60 7.90 1r57A16 GLU 46 HA 0.00 0.18 0.53 -0.75 4.29 4.25 1r57A16 GLU 46 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 1r57A16 GLU 46 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1r57A16 GLU 46 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.33 1r57A16 GLU 46 HG3 -0.00 -0.12 0.03 -0.04 2.34 2.21 1r57A16 LEU 47 H 0.01 0.09 -0.52 -0.55 8.37 7.41 1r57A16 LEU 47 HA 0.01 0.18 0.76 -0.75 4.35 4.55 1r57A16 LEU 47 HB2 0.01 0.03 -0.21 -0.04 1.64 1.43 1r57A16 LEU 47 HB3 0.02 -0.04 0.09 -0.04 1.64 1.68 1r57A16 LEU 47 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 1r57A16 LEU 47 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1r57A16 LEU 47 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1r57A16 GLY 48 H 0.01 0.16 -0.19 -0.55 8.43 7.87 1r57A16 GLY 48 HA2 0.03 0.15 0.88 -0.51 4.01 4.56 1r57A16 GLY 48 HA3 0.03 0.03 0.35 -0.51 4.01 3.90 1r57A16 GLY 49 H 0.02 0.11 0.07 -0.55 8.43 8.09 1r57A16 GLY 49 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1r57A16 GLY 49 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 1r57A16 GLN 50 H 0.02 0.20 0.28 -0.55 8.47 8.42 1r57A16 GLN 50 HA 0.02 0.20 0.66 -0.75 4.36 4.49 1r57A16 GLN 50 HB2 0.02 -0.14 0.14 -0.04 2.15 2.12 1r57A16 GLN 50 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1r57A16 GLN 50 HG2 0.02 -0.05 -0.15 -0.04 2.40 2.18 1r57A16 GLN 50 HG3 0.01 0.04 -0.05 -0.04 2.39 2.35 1r57A16 GLN 50 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1r57A16 GLN 50 HE22 0.01 0.01 -0.02 -0.04 7.69 7.66 1r57A16 GLY 51 H 0.02 0.20 0.07 -0.55 8.43 8.17 1r57A16 GLY 51 HA2 0.05 0.14 0.48 -0.51 4.01 4.17 1r57A16 GLY 51 HA3 0.03 0.07 0.40 -0.51 4.01 4.00 1r57A16 VAL 52 H 0.05 0.83 -0.19 -0.55 8.24 8.38 1r57A16 VAL 52 HA 0.03 0.08 0.38 -0.75 4.13 3.87 1r57A16 VAL 52 HB 0.05 0.03 0.12 -0.04 2.12 2.28 1r57A16 VAL 52 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 1r57A16 VAL 52 HG23 0.03 0.07 0.01 -0.04 0.95 1.02 1r57A16 GLY 53 H 0.08 0.21 -0.09 -0.55 8.43 8.09 1r57A16 GLY 53 HA2 0.09 0.11 0.38 -0.51 4.01 4.09 1r57A16 GLY 53 HA3 0.14 0.10 0.24 -0.51 4.01 3.97 1r57A16 LYS 54 H 0.05 0.08 -0.47 -0.55 8.42 7.53 1r57A16 LYS 54 HA 0.06 0.09 0.40 -0.75 4.32 4.10 1r57A16 LYS 54 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 1r57A16 LYS 54 HB3 0.05 0.18 0.11 -0.04 1.79 2.08 1r57A16 LYS 54 HG2 0.08 0.01 -0.20 -0.04 1.46 1.31 1r57A16 LYS 54 HG3 0.22 0.01 0.01 -0.04 1.46 1.66 1r57A16 LYS 54 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 1r57A16 LYS 54 HD3 0.03 0.00 -0.02 -0.04 1.68 1.64 1r57A16 LYS 54 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.87 1r57A16 LYS 54 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1r57A16 LYS 55 H 0.03 0.39 -0.26 -0.55 8.42 8.02 1r57A16 LYS 55 HA 0.01 0.07 0.46 -0.75 4.32 4.11 1r57A16 LYS 55 HB2 0.01 0.10 0.09 -0.04 1.87 2.03 1r57A16 LYS 55 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 1r57A16 LYS 55 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1r57A16 LYS 55 HG3 0.01 0.18 0.02 -0.04 1.46 1.63 1r57A16 LYS 55 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.56 1r57A16 LYS 55 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1r57A16 LYS 55 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1r57A16 LYS 55 HE3 0.00 -0.07 -0.09 -0.04 2.99 2.80 1r57A16 LEU 56 H 0.03 0.41 -0.26 -0.55 8.37 8.00 1r57A16 LEU 56 HA -0.02 0.08 0.49 -0.75 4.35 4.14 1r57A16 LEU 56 HB2 0.06 0.10 0.12 -0.04 1.64 1.88 1r57A16 LEU 56 HB3 0.08 -0.02 -0.12 -0.04 1.64 1.54 1r57A16 LEU 56 HG 0.05 0.17 -0.06 -0.04 1.64 1.76 1r57A16 LEU 56 HD13 0.10 -0.04 -0.30 -0.04 0.93 0.65 1r57A16 LEU 56 HD23 0.07 0.00 -0.17 -0.04 0.89 0.74 1r57A16 LEU 57 H 0.02 0.60 -0.14 -0.55 8.37 8.31 1r57A16 LEU 57 HA -0.00 0.01 0.35 -0.75 4.35 3.96 1r57A16 LEU 57 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 1r57A16 LEU 57 HB3 -0.01 0.10 0.07 -0.04 1.64 1.76 1r57A16 LEU 57 HG -0.11 -0.01 -0.13 -0.04 1.64 1.35 1r57A16 LEU 57 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 1r57A16 LEU 57 HD23 -0.65 0.00 -0.11 -0.04 0.89 0.09 1r57A16 LYS 58 H 0.04 0.43 -0.43 -0.55 8.42 7.91 1r57A16 LYS 58 HA 0.08 0.01 0.38 -0.75 4.32 4.04 1r57A16 LYS 58 HB2 0.03 0.07 0.11 -0.04 1.87 2.04 1r57A16 LYS 58 HB3 -0.02 0.21 0.17 -0.04 1.79 2.12 1r57A16 LYS 58 HG2 -0.03 -0.02 -0.27 -0.04 1.46 1.11 1r57A16 LYS 58 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1r57A16 LYS 58 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1r57A16 LYS 58 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.63 1r57A16 LYS 58 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1r57A16 LYS 58 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1r57A16 ALA 59 H -0.08 0.44 -0.30 -0.55 8.40 7.92 1r57A16 ALA 59 HA -0.14 0.02 0.36 -0.75 4.34 3.83 1r57A16 ALA 59 HB3 -0.42 0.05 0.07 -0.04 1.41 1.07 1r57A16 VAL 60 H -0.07 0.35 -0.29 -0.55 8.24 7.69 1r57A16 VAL 60 HA -0.05 0.05 0.36 -0.75 4.13 3.73 1r57A16 VAL 60 HB -0.03 0.09 0.07 -0.04 2.12 2.21 1r57A16 VAL 60 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 1r57A16 VAL 60 HG23 0.04 0.06 -0.09 -0.04 0.95 0.92 1r57A16 VAL 61 H 0.02 0.77 -0.08 -0.55 8.24 8.40 1r57A16 VAL 61 HA 0.04 0.03 0.34 -0.75 4.13 3.78 1r57A16 VAL 61 HB 0.11 0.07 0.14 -0.04 2.12 2.40 1r57A16 VAL 61 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.92 1r57A16 VAL 61 HG23 0.21 0.04 -0.01 -0.04 0.95 1.15 1r57A16 GLU 62 H 0.01 0.71 -0.12 -0.55 8.60 8.66 1r57A16 GLU 62 HA 0.01 0.03 0.42 -0.75 4.29 4.00 1r57A16 GLU 62 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 1r57A16 GLU 62 HB3 -0.01 0.06 0.13 -0.04 1.99 2.13 1r57A16 GLU 62 HG2 0.02 0.01 -0.13 -0.04 2.34 2.19 1r57A16 GLU 62 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1r57A16 HIS 63 H 0.08 0.53 -0.19 -0.55 8.41 8.28 1r57A16 HIS 63 HA 0.00 0.03 0.44 -0.75 4.63 4.35 1r57A16 HIS 63 HB2 -0.02 0.03 0.11 -0.04 3.26 3.35 1r57A16 HIS 63 HB3 -0.03 0.07 0.07 -0.04 3.20 3.27 1r57A16 HIS 63 HD2 0.08 -0.01 -0.10 -0.04 6.97 6.89 1r57A16 HIS 63 HE1 0.08 -0.01 -0.01 -0.04 7.75 7.77 1r57A16 ALA 64 H 0.02 0.41 -0.39 -0.55 8.40 7.89 1r57A16 ALA 64 HA -0.08 0.04 0.56 -0.75 4.34 4.10 1r57A16 ALA 64 HB3 -0.02 0.04 0.03 -0.04 1.41 1.41 1r57A16 ARG 65 H 0.00 0.72 0.00 -0.55 8.46 8.64 1r57A16 ARG 65 HA 0.00 0.06 0.52 -0.75 4.34 4.17 1r57A16 ARG 65 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1r57A16 ARG 65 HB3 0.01 0.09 0.21 -0.04 1.80 2.07 1r57A16 ARG 65 HG2 0.00 0.03 -0.28 -0.04 1.67 1.38 1r57A16 ARG 65 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 1r57A16 ARG 65 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1r57A16 ARG 65 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1r57A16 GLU 66 H -0.01 0.53 -0.22 -0.55 8.60 8.35 1r57A16 GLU 66 HA -0.00 -0.02 0.35 -0.75 4.29 3.86 1r57A16 GLU 66 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 1r57A16 GLU 66 HB3 -0.10 0.24 0.16 -0.04 1.99 2.24 1r57A16 GLU 66 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 1r57A16 GLU 66 HG3 0.04 -0.06 0.03 -0.04 2.34 2.30 1r57A16 ASN 67 H -0.10 0.29 -0.42 -0.55 8.53 7.76 1r57A16 ASN 67 HA -0.03 0.13 0.70 -0.75 4.76 4.80 1r57A16 ASN 67 HB2 -0.12 0.06 0.04 -0.04 2.88 2.83 1r57A16 ASN 67 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 1r57A16 ASN 67 HD21 -0.56 0.48 0.10 -0.04 7.03 7.01 1r57A16 ASN 67 HD22 -0.33 -0.10 -0.03 -0.04 7.74 7.24 1r57A16 ASN 68 H -0.02 0.22 -0.44 -0.55 8.53 7.73 1r57A16 ASN 68 HA -0.00 0.03 0.38 -0.75 4.76 4.41 1r57A16 ASN 68 HB2 0.00 0.08 -0.21 -0.04 2.88 2.71 1r57A16 ASN 68 HB3 0.01 -0.08 0.22 -0.04 2.79 2.90 1r57A16 ASN 68 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1r57A16 ASN 68 HD22 0.01 -0.05 0.02 -0.04 7.74 7.67 1r57A16 LEU 69 H -0.02 0.50 0.09 -0.55 8.37 8.40 1r57A16 LEU 69 HA 0.01 0.19 0.86 -0.75 4.35 4.66 1r57A16 LEU 69 HB2 -0.04 -0.12 0.01 -0.04 1.64 1.45 1r57A16 LEU 69 HB3 -0.05 0.04 0.05 -0.04 1.64 1.65 1r57A16 LEU 69 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 1r57A16 LEU 69 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.73 1r57A16 LEU 69 HD23 0.13 0.03 -0.04 -0.04 0.89 0.97 1r57A16 LYS 70 H -0.01 0.51 0.18 -0.55 8.42 8.54 1r57A16 LYS 70 HA -0.03 0.23 0.73 -0.75 4.32 4.50 1r57A16 LYS 70 HB2 -0.03 -0.21 0.16 -0.04 1.87 1.74 1r57A16 LYS 70 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 1r57A16 LYS 70 HG2 -0.01 0.05 -0.13 -0.04 1.46 1.32 1r57A16 LYS 70 HG3 -0.03 -0.08 -0.08 -0.04 1.46 1.23 1r57A16 LYS 70 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.47 1r57A16 LYS 70 HD3 -0.03 0.12 -0.21 -0.04 1.68 1.51 1r57A16 LYS 70 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.86 1r57A16 LYS 70 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.90 1r57A16 ILE 71 H -0.01 0.62 0.26 -0.55 8.25 8.58 1r57A16 ILE 71 HA -0.02 0.19 0.87 -0.75 4.18 4.46 1r57A16 ILE 71 HB 0.06 0.17 0.12 -0.04 1.89 2.19 1r57A16 ILE 71 HG12 -0.03 -0.01 -0.15 -0.04 1.49 1.25 1r57A16 ILE 71 HG13 -0.01 0.10 -0.15 -0.04 1.21 1.12 1r57A16 ILE 71 HG23 0.02 -0.05 -0.21 -0.04 0.93 0.65 1r57A16 ILE 71 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.65 1r57A16 ILE 72 H -0.01 0.73 0.31 -0.55 8.25 8.73 1r57A16 ILE 72 HA 0.02 0.12 0.88 -0.75 4.18 4.45 1r57A16 ILE 72 HB -0.01 0.01 -0.08 -0.04 1.89 1.76 1r57A16 ILE 72 HG12 -0.03 0.16 -0.11 -0.04 1.49 1.47 1r57A16 ILE 72 HG13 -0.01 -0.12 -0.05 -0.04 1.21 0.99 1r57A16 ILE 72 HG23 -0.08 0.00 -0.16 -0.04 0.93 0.65 1r57A16 ILE 72 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 1r57A16 ALA 73 H 0.07 0.21 0.07 -0.55 8.40 8.21 1r57A16 ALA 73 HA 0.03 -0.03 0.85 -0.75 4.34 4.43 1r57A16 ALA 73 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 1r57A16 SER 74 H 0.03 0.48 0.31 -0.55 8.46 8.74 1r57A16 SER 74 HA 0.03 0.10 0.61 -0.75 4.49 4.47 1r57A16 SER 74 HB2 0.04 0.20 0.23 -0.04 3.95 4.38 1r57A16 SER 74 HB3 0.04 -0.03 0.08 -0.04 3.93 3.97 1r57A16 CYS 75 H 0.06 0.22 0.02 -0.55 8.50 8.26 1r57A16 CYS 75 HA 0.07 0.15 0.69 -0.75 4.58 4.74 1r57A16 CYS 75 HB2 0.13 -0.14 0.08 -0.04 2.97 3.01 1r57A16 CYS 75 HB3 0.10 0.19 0.15 -0.04 2.97 3.38 1r57A16 SER 76 H 0.08 0.23 0.21 -0.55 8.46 8.43 1r57A16 SER 76 HA 0.07 0.16 0.29 -0.75 4.49 4.25 1r57A16 SER 76 HB2 0.06 0.04 0.04 -0.04 3.95 4.05 1r57A16 SER 76 HB3 0.05 0.12 0.12 -0.04 3.93 4.18 1r57A16 PHE 77 H 0.20 0.08 -0.16 -0.55 8.34 7.91 1r57A16 PHE 77 HA 0.02 0.14 0.40 -0.75 4.62 4.43 1r57A16 PHE 77 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 1r57A16 PHE 77 HB3 0.02 -0.07 0.09 -0.04 3.06 3.07 1r57A16 PHE 77 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 1r57A16 PHE 77 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 1r57A16 PHE 77 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1r57A16 ALA 78 H 0.15 0.10 -0.25 -0.55 8.40 7.86 1r57A16 ALA 78 HA -0.15 0.08 0.37 -0.75 4.34 3.88 1r57A16 ALA 78 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1r57A16 LYS 79 H 0.01 0.39 -0.25 -0.55 8.42 8.01 1r57A16 LYS 79 HA -0.05 0.04 0.45 -0.75 4.32 4.00 1r57A16 LYS 79 HB2 0.05 0.10 0.06 -0.04 1.87 2.04 1r57A16 LYS 79 HB3 0.04 0.05 0.10 -0.04 1.79 1.94 1r57A16 LYS 79 HG2 0.04 0.01 -0.19 -0.04 1.46 1.28 1r57A16 LYS 79 HG3 0.12 -0.05 0.06 -0.04 1.46 1.55 1r57A16 LYS 79 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.68 1r57A16 LYS 79 HD3 0.11 -0.01 -0.02 -0.04 1.68 1.72 1r57A16 LYS 79 HE2 0.14 -0.11 0.05 -0.04 2.99 3.03 1r57A16 LYS 79 HE3 0.07 0.27 0.06 -0.04 2.99 3.36 1r57A16 HIS 80 H 0.02 0.56 -0.23 -0.55 8.41 8.22 1r57A16 HIS 80 HA -0.10 0.05 0.43 -0.75 4.63 4.26 1r57A16 HIS 80 HB2 -0.05 0.05 0.12 -0.04 3.26 3.34 1r57A16 HIS 80 HB3 -0.19 0.10 0.12 -0.04 3.20 3.18 1r57A16 HIS 80 HD2 -0.02 0.00 0.01 -0.04 6.97 6.91 1r57A16 HIS 80 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 1r57A16 MET 81 H -0.22 0.32 -0.40 -0.55 8.47 7.62 1r57A16 MET 81 HA -0.22 0.06 0.52 -0.75 4.52 4.13 1r57A16 MET 81 HB2 -0.40 0.01 0.06 -0.04 2.15 1.78 1r57A16 MET 81 HB3 -0.32 0.15 0.11 -0.04 2.03 1.93 1r57A16 MET 81 HG2 -0.32 0.03 -0.16 -0.04 2.63 2.14 1r57A16 MET 81 HG3 -0.12 -0.02 0.03 -0.04 2.56 2.40 1r57A16 MET 81 HE3 -0.12 0.01 -0.11 -0.04 2.10 1.83 1r57A16 LEU 82 H -0.31 0.38 -0.22 -0.55 8.37 7.68 1r57A16 LEU 82 HA -0.66 0.01 0.49 -0.75 4.35 3.44 1r57A16 LEU 82 HB2 -0.38 0.18 0.19 -0.04 1.64 1.58 1r57A16 LEU 82 HB3 -0.60 -0.01 -0.00 -0.04 1.64 0.98 1r57A16 LEU 82 HG -0.30 0.13 0.02 -0.04 1.64 1.45 1r57A16 LEU 82 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.85 1r57A16 LEU 82 HD23 -0.36 -0.00 -0.04 -0.04 0.89 0.45 1r57A16 GLU 83 H -0.32 0.36 -0.27 -0.55 8.60 7.83 1r57A16 GLU 83 HA -0.26 0.08 0.49 -0.75 4.29 3.85 1r57A16 GLU 83 HB2 -0.27 0.07 0.05 -0.04 2.09 1.90 1r57A16 GLU 83 HB3 -0.15 -0.05 0.06 -0.04 1.99 1.81 1r57A16 GLU 83 HG2 -0.24 -0.05 -0.04 -0.04 2.34 1.97 1r57A16 GLU 83 HG3 -0.25 0.29 0.06 -0.04 2.34 2.40 1r57A16 LYS 84 H -0.23 0.10 -0.63 -0.55 8.42 7.11 1r57A16 LYS 84 HA -0.20 -0.00 0.28 -0.75 4.32 3.64 1r57A16 LYS 84 HB2 -0.21 0.08 0.22 -0.04 1.87 1.92 1r57A16 LYS 84 HB3 -0.04 0.08 0.10 -0.04 1.79 1.89 1r57A16 LYS 84 HG2 -0.04 -0.03 -0.07 -0.04 1.46 1.28 1r57A16 LYS 84 HG3 -0.08 -0.02 0.04 -0.04 1.46 1.37 1r57A16 LYS 84 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1r57A16 LYS 84 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 1r57A16 LYS 84 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 1r57A16 LYS 84 HE3 0.05 0.13 -0.01 -0.04 2.99 3.13 1r57A16 GLU 85 H 0.05 0.28 -0.28 -0.55 8.60 8.11 1r57A16 GLU 85 HA -0.03 0.23 0.80 -0.75 4.29 4.54 1r57A16 GLU 85 HB2 -0.07 -0.18 0.14 -0.04 2.09 1.94 1r57A16 GLU 85 HB3 -0.02 0.10 -0.10 -0.04 1.99 1.93 1r57A16 GLU 85 HG2 0.17 0.11 -0.04 -0.04 2.34 2.54 1r57A16 GLU 85 HG3 -0.23 -0.14 -0.17 -0.04 2.34 1.76 1r57A16 ASP 86 H -0.05 0.15 0.17 -0.55 8.40 8.13 1r57A16 ASP 86 HA -0.00 0.21 0.37 -0.75 4.63 4.46 1r57A16 ASP 86 HB2 -0.02 0.04 0.12 -0.04 2.71 2.81 1r57A16 ASP 86 HB3 -0.03 0.01 0.06 -0.04 2.70 2.69 1r57A16 SER 87 H -0.12 0.06 -0.07 -0.55 8.46 7.78 1r57A16 SER 87 HA -0.09 0.12 0.32 -0.75 4.49 4.08 1r57A16 SER 87 HB2 -0.15 -0.00 0.10 -0.04 3.95 3.85 1r57A16 SER 87 HB3 -0.37 0.02 -0.00 -0.04 3.93 3.54 1r57A16 TYR 88 H -0.04 0.21 -0.83 -0.55 8.29 7.08 1r57A16 TYR 88 HA -0.02 0.15 0.78 -0.75 4.56 4.72 1r57A16 TYR 88 HB2 -0.12 0.40 0.13 -0.04 3.06 3.42 1r57A16 TYR 88 HB3 -0.08 -0.07 0.12 -0.04 2.98 2.91 1r57A16 TYR 88 HD2 -0.07 0.06 0.01 -0.04 7.15 7.11 1r57A16 TYR 88 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.64 1r57A16 GLN 89 H 0.06 0.53 -0.06 -0.55 8.47 8.45 1r57A16 GLN 89 HA 0.21 0.05 0.39 -0.75 4.36 4.25 1r57A16 GLN 89 HB2 0.09 -0.01 0.17 -0.04 2.15 2.36 1r57A16 GLN 89 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 1r57A16 GLN 89 HG2 0.14 0.08 0.02 -0.04 2.40 2.59 1r57A16 GLN 89 HG3 0.20 -0.03 0.04 -0.04 2.39 2.55 1r57A16 GLN 89 HE21 0.24 -0.04 0.03 -0.04 6.97 7.15 1r57A16 GLN 89 HE22 0.17 0.08 0.01 -0.04 7.69 7.91 1r57A16 ASP 90 H 0.06 0.09 -0.55 -0.55 8.40 7.46 1r57A16 ASP 90 HA 0.05 0.07 0.38 -0.75 4.63 4.39 1r57A16 ASP 90 HB2 0.04 0.03 0.01 -0.04 2.71 2.74 1r57A16 ASP 90 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1r57A16 VAL 91 H 0.12 0.25 -0.32 -0.55 8.24 7.74 1r57A16 VAL 91 HA 0.04 0.28 0.84 -0.75 4.13 4.54 1r57A16 VAL 91 HB 0.04 -0.06 0.15 -0.04 2.12 2.22 1r57A16 VAL 91 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 1r57A16 VAL 91 HG23 0.12 -0.03 -0.01 -0.04 0.95 0.99 1r57A16 TYR 92 H 0.18 0.15 -0.25 -0.55 8.29 7.81 1r57A16 TYR 92 HA -0.01 0.19 0.91 -0.75 4.56 4.90 1r57A16 TYR 92 HB2 0.03 0.11 -0.01 -0.04 3.06 3.15 1r57A16 TYR 92 HB3 0.04 -0.05 0.02 -0.04 2.98 2.95 1r57A16 TYR 92 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.14 1r57A16 TYR 92 HE2 -0.02 -0.03 0.01 -0.04 6.85 6.77 1r57A16 LEU 93 H -0.58 0.16 0.15 -0.55 8.37 7.55 1r57A16 LEU 93 HA -0.20 0.11 0.28 -0.75 4.35 3.79 1r57A16 LEU 93 HB2 -0.46 -0.05 0.11 -0.04 1.64 1.20 1r57A16 LEU 93 HB3 -0.26 0.02 -0.08 -0.04 1.64 1.28 1r57A16 LEU 93 HG -0.19 -0.03 -0.03 -0.04 1.64 1.36 1r57A16 LEU 93 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.68 1r57A16 LEU 93 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.60 1r57A16 GLY 94 H -0.68 -0.03 -0.15 -0.55 8.43 7.03 1r57A16 GLY 94 HA2 0.26 -0.01 0.21 -0.51 4.01 3.96 1r57A16 GLY 94 HA3 0.09 0.17 0.49 -0.51 4.01 4.25 1r57A16 LEU 95 H 0.04 0.17 0.13 -0.55 8.37 8.17 1r57A16 LEU 95 HA -0.04 0.15 0.77 -0.75 4.35 4.47 1r57A16 LEU 95 HB2 0.13 -0.04 0.12 -0.04 1.64 1.80 1r57A16 LEU 95 HB3 0.08 0.03 -0.06 -0.04 1.64 1.66 1r57A16 LEU 95 HG 0.14 -0.03 -0.04 -0.04 1.64 1.67 1r57A16 LEU 95 HD13 0.16 0.01 -0.02 -0.04 0.93 1.04 1r57A16 LEU 95 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 1r57A16 GLU 96 H -0.18 0.18 0.02 -0.55 8.60 8.08 1r57A16 GLU 96 HA -0.13 0.14 0.37 -0.75 4.29 3.92 1r57A16 GLU 96 HB2 -0.15 0.03 0.04 -0.04 2.09 1.97 1r57A16 GLU 96 HB3 -0.22 -0.03 0.18 -0.04 1.99 1.88 1r57A16 GLU 96 HG2 -0.12 0.02 -0.09 -0.04 2.34 2.12 1r57A16 GLU 96 HG3 -0.11 0.04 -0.06 -0.04 2.34 2.17 1r57A16 HIS 97 H -0.03 0.58 0.02 -0.55 8.41 8.43 1r57A16 HIS 97 HA -0.00 0.17 0.51 -0.75 4.63 4.56 1r57A16 HIS 97 HB2 0.10 -0.06 -0.02 -0.04 3.26 3.24 1r57A16 HIS 97 HB3 0.07 -0.00 0.01 -0.04 3.20 3.23 1r57A16 HIS 97 HD2 0.06 -0.04 -0.14 -0.04 6.97 6.81 1r57A16 HIS 97 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 1r57A16 HIS 98 H 0.17 0.19 0.09 -0.55 8.41 8.31 1r57A16 HIS 98 HA 0.08 0.09 0.68 -0.75 4.63 4.72 1r57A16 HIS 98 HB2 -0.01 0.03 0.17 -0.04 3.26 3.41 1r57A16 HIS 98 HB3 0.03 -0.00 0.13 -0.04 3.20 3.32 1r57A16 HIS 98 HD2 0.09 -0.04 0.10 -0.04 6.97 7.07 1r57A16 HIS 98 HE1 -0.00 0.03 0.07 -0.04 7.75 7.80 1r57A16 HIS 99 H 0.12 0.56 -0.04 -0.55 8.41 8.51 1r57A16 HIS 99 HA 0.02 0.14 0.38 -0.75 4.63 4.41 1r57A16 HIS 99 HB2 -0.08 -0.01 -0.21 -0.04 3.26 2.92 1r57A16 HIS 99 HB3 -0.02 -0.08 0.04 -0.04 3.20 3.10 1r57A16 HIS 99 HD2 -0.29 -0.03 -0.18 -0.04 6.97 6.43 1r57A16 HIS 99 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71 1r57A16 HIS 100 H 0.24 0.08 0.20 -0.55 8.41 8.39 1r57A16 HIS 100 HA -0.04 0.07 0.40 -0.75 4.63 4.31 1r57A16 HIS 100 HB2 0.10 0.09 0.07 -0.04 3.26 3.49 1r57A16 HIS 100 HB3 0.12 0.04 0.15 -0.04 3.20 3.47 1r57A16 HIS 100 HD2 0.02 -0.07 -0.03 -0.04 6.97 6.84 1r57A16 HIS 100 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1r57A16 HIS 101 H 0.35 0.10 0.26 -0.55 8.41 8.57 1r57A16 HIS 101 HA 0.07 0.16 0.43 -0.75 4.63 4.53 1r57A16 HIS 101 HB2 0.12 -0.06 0.01 -0.04 3.26 3.29 1r57A16 HIS 101 HB3 -0.01 0.01 0.20 -0.04 3.20 3.36 1r57A16 HIS 101 HD2 0.05 -0.08 -0.16 -0.04 6.97 6.73 1r57A16 HIS 101 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 1r57A16 HIS 102 H 0.23 0.50 0.14 -0.55 8.41 8.74 1r57A16 HIS 102 HA 0.06 0.24 0.76 -0.75 4.63 4.93 1r57A16 HIS 102 HB2 0.05 0.00 0.08 -0.04 3.26 3.35 1r57A16 HIS 102 HB3 0.04 0.03 0.07 -0.04 3.20 3.30 1r57A16 HIS 102 HD2 0.13 -0.15 -0.22 -0.04 6.97 6.68 1r57A16 HIS 102 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71