============================================================================= 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 5.589 -5.257 -5.728 -99.200 -91.000 TYR 14 0.840 11.214 -3.047 0.999 -99.200 -91.000 TYR 28 0.840 -0.101 -5.453 -5.098 -99.200 -91.000 PHE 30 1.000 -3.633 -9.967 -5.660 -99.200 -91.000 HIS 40 0.900 1.000 3.936 3.621 -99.200 -91.000 HIS 63 0.900 2.144 -8.768 -10.975 -99.200 -91.000 PHE 77 1.000 0.706 10.596 -1.707 -99.200 -91.000 HIS 80 0.900 -6.733 13.376 -4.612 -99.200 -91.000 TYR 88 0.840 1.402 5.650 -13.011 -99.200 -91.000 TYR 92 0.840 -8.297 5.727 -10.581 -99.200 -91.000 HIS 97 0.900 -21.227 6.250 -20.333 -99.200 -91.000 HIS 98 0.900 -20.254 11.500 -13.094 -99.200 -91.000 HIS 99 0.900 -25.225 11.012 -20.389 -99.200 -91.000 HIS 100 0.900 -25.865 7.621 -13.092 -99.200 -91.000 HIS 101 0.900 -31.480 7.860 -20.898 -99.200 -91.000 HIS 102 0.900 -24.917 3.017 -20.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r57A19 MET 1 HA 0.01 -0.09 0.25 -0.75 4.52 3.93 1r57A19 MET 1 HB2 0.01 -0.00 0.00 -0.04 2.15 2.12 1r57A19 MET 1 HB3 0.01 -0.02 0.07 -0.04 2.03 2.04 1r57A19 MET 1 HG2 0.01 -0.02 0.07 -0.04 2.63 2.65 1r57A19 MET 1 HG3 0.01 0.02 0.17 -0.04 2.56 2.72 1r57A19 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1r57A19 SER 2 H 0.01 0.19 0.16 -0.55 8.46 8.27 1r57A19 SER 2 HA 0.01 0.07 0.43 -0.75 4.49 4.25 1r57A19 SER 2 HB2 0.02 0.37 -0.04 -0.04 3.95 4.26 1r57A19 SER 2 HB3 0.02 -0.09 0.01 -0.04 3.93 3.83 1r57A19 ASN 3 H 0.00 0.21 0.17 -0.55 8.53 8.36 1r57A19 ASN 3 HA -0.00 0.14 0.80 -0.75 4.76 4.94 1r57A19 ASN 3 HB2 -0.02 0.08 0.14 -0.04 2.88 3.05 1r57A19 ASN 3 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 1r57A19 ASN 3 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.98 1r57A19 ASN 3 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 1r57A19 LEU 4 H -0.01 0.20 0.14 -0.55 8.37 8.16 1r57A19 LEU 4 HA -0.00 0.11 0.47 -0.75 4.35 4.17 1r57A19 LEU 4 HB2 0.00 0.04 0.08 -0.04 1.64 1.71 1r57A19 LEU 4 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 1r57A19 LEU 4 HG -0.00 -0.01 0.14 -0.04 1.64 1.73 1r57A19 LEU 4 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1r57A19 LEU 4 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1r57A19 GLU 5 H -0.02 -0.05 -0.84 -0.55 8.60 7.14 1r57A19 GLU 5 HA -0.03 0.11 0.56 -0.75 4.29 4.16 1r57A19 GLU 5 HB2 -0.03 -0.01 -0.04 -0.04 2.09 1.97 1r57A19 GLU 5 HB3 -0.04 0.08 -0.03 -0.04 1.99 1.96 1r57A19 GLU 5 HG2 -0.02 -0.10 -0.07 -0.04 2.34 2.11 1r57A19 GLU 5 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.30 1r57A19 ILE 6 H -0.06 0.10 0.07 -0.55 8.25 7.81 1r57A19 ILE 6 HA -0.07 0.06 0.28 -0.75 4.18 3.69 1r57A19 ILE 6 HB -0.14 -0.00 0.09 -0.04 1.89 1.80 1r57A19 ILE 6 HG12 -0.05 -0.01 -0.18 -0.04 1.49 1.21 1r57A19 ILE 6 HG13 -0.07 -0.03 -0.02 -0.04 1.21 1.04 1r57A19 ILE 6 HG23 -0.09 -0.01 -0.31 -0.04 0.93 0.49 1r57A19 ILE 6 HD13 -0.15 0.04 -0.19 -0.04 0.88 0.53 1r57A19 LYS 7 H -0.24 0.53 0.27 -0.55 8.42 8.43 1r57A19 LYS 7 HA -0.13 0.08 0.85 -0.75 4.32 4.37 1r57A19 LYS 7 HB2 -1.11 0.09 0.26 -0.04 1.87 1.08 1r57A19 LYS 7 HB3 -0.39 0.01 0.07 -0.04 1.79 1.44 1r57A19 LYS 7 HG2 -0.13 -0.04 -0.00 -0.04 1.46 1.24 1r57A19 LYS 7 HG3 -0.19 0.17 0.07 -0.04 1.46 1.47 1r57A19 LYS 7 HD2 -0.18 -0.05 0.08 -0.04 1.69 1.49 1r57A19 LYS 7 HD3 -0.08 -0.04 0.03 -0.04 1.68 1.54 1r57A19 LYS 7 HE2 -0.03 -0.08 0.05 -0.04 2.99 2.89 1r57A19 LYS 7 HE3 -0.04 0.13 0.11 -0.04 2.99 3.15 1r57A19 GLN 8 H 0.02 0.14 0.19 -0.55 8.47 8.27 1r57A19 GLN 8 HA 0.30 0.12 0.71 -0.75 4.36 4.74 1r57A19 GLN 8 HB2 0.17 0.05 0.10 -0.04 2.15 2.43 1r57A19 GLN 8 HB3 0.35 0.00 0.09 -0.04 2.02 2.42 1r57A19 GLN 8 HG2 0.06 -0.04 0.17 -0.04 2.40 2.56 1r57A19 GLN 8 HG3 0.07 0.00 -0.01 -0.04 2.39 2.41 1r57A19 GLN 8 HE21 0.07 0.00 -0.04 -0.04 6.97 6.96 1r57A19 GLN 8 HE22 0.07 0.00 -0.01 -0.04 7.69 7.71 1r57A19 GLY 9 H -0.03 0.58 0.37 -0.55 8.43 8.81 1r57A19 GLY 9 HA2 0.09 0.14 0.57 -0.51 4.01 4.30 1r57A19 GLY 9 HA3 0.17 0.01 0.32 -0.51 4.01 4.00 1r57A19 GLU 10 H -0.00 0.16 0.11 -0.55 8.60 8.33 1r57A19 GLU 10 HA -0.05 0.06 0.46 -0.75 4.29 4.00 1r57A19 GLU 10 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1r57A19 GLU 10 HB3 -0.04 0.00 0.21 -0.04 1.99 2.11 1r57A19 GLU 10 HG2 -0.05 0.03 -0.18 -0.04 2.34 2.10 1r57A19 GLU 10 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 1r57A19 ASN 11 H -0.13 0.25 0.39 -0.55 8.53 8.50 1r57A19 ASN 11 HA -0.29 0.04 0.40 -0.75 4.76 4.16 1r57A19 ASN 11 HB2 -0.10 0.16 -0.12 -0.04 2.88 2.78 1r57A19 ASN 11 HB3 -0.18 0.06 0.27 -0.04 2.79 2.89 1r57A19 ASN 11 HD21 -0.06 0.02 -0.07 -0.04 7.03 6.89 1r57A19 ASN 11 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.65 1r57A19 LYS 12 H -0.22 0.30 -0.53 -0.55 8.42 7.41 1r57A19 LYS 12 HA -0.06 0.18 1.01 -0.75 4.32 4.70 1r57A19 LYS 12 HB2 0.06 -0.01 -0.15 -0.04 1.87 1.73 1r57A19 LYS 12 HB3 -0.03 0.09 -0.33 -0.04 1.79 1.49 1r57A19 LYS 12 HG2 -0.01 -0.08 -0.38 -0.04 1.46 0.94 1r57A19 LYS 12 HG3 0.18 -0.02 -0.39 -0.04 1.46 1.19 1r57A19 LYS 12 HD2 -0.06 0.07 -0.12 -0.04 1.69 1.53 1r57A19 LYS 12 HD3 -0.14 -0.04 -0.12 -0.04 1.68 1.34 1r57A19 LYS 12 HE2 -0.01 -0.03 -0.23 -0.04 2.99 2.68 1r57A19 LYS 12 HE3 0.02 0.00 -0.21 -0.04 2.99 2.76 1r57A19 PHE 13 H 0.15 0.81 0.32 -0.55 8.34 9.07 1r57A19 PHE 13 HA 0.09 0.26 0.87 -0.75 4.62 5.08 1r57A19 PHE 13 HB2 0.06 -0.03 0.14 -0.04 3.15 3.27 1r57A19 PHE 13 HB3 0.01 -0.02 -0.07 -0.04 3.06 2.94 1r57A19 PHE 13 HD2 0.03 0.00 -0.10 -0.04 7.28 7.17 1r57A19 PHE 13 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1r57A19 PHE 13 HZ -0.04 0.02 -0.07 -0.04 7.32 7.19 1r57A19 TYR 14 H 0.04 0.82 0.21 -0.55 8.29 8.81 1r57A19 TYR 14 HA 0.09 0.20 1.22 -0.75 4.56 5.31 1r57A19 TYR 14 HB2 0.05 0.00 -0.16 -0.04 3.06 2.91 1r57A19 TYR 14 HB3 0.06 -0.04 -0.20 -0.04 2.98 2.75 1r57A19 TYR 14 HD2 0.04 -0.06 -0.23 -0.04 7.15 6.85 1r57A19 TYR 14 HE2 0.02 0.00 -0.21 -0.04 6.85 6.63 1r57A19 ILE 15 H 0.12 0.83 0.30 -0.55 8.25 8.94 1r57A19 ILE 15 HA -0.04 0.27 0.94 -0.75 4.18 4.60 1r57A19 ILE 15 HB 0.04 -0.10 0.23 -0.04 1.89 2.02 1r57A19 ILE 15 HG12 -0.03 0.09 -0.48 -0.04 1.49 1.03 1r57A19 ILE 15 HG13 0.01 -0.07 -0.17 -0.04 1.21 0.95 1r57A19 ILE 15 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1r57A19 ILE 15 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 1r57A19 GLY 16 H 0.03 0.39 0.02 -0.55 8.43 8.33 1r57A19 GLY 16 HA2 0.09 -0.06 1.05 -0.51 4.01 4.58 1r57A19 GLY 16 HA3 0.18 0.10 0.16 -0.51 4.01 3.95 1r57A19 ASP 17 H 0.05 0.17 0.16 -0.55 8.40 8.23 1r57A19 ASP 17 HA 0.03 0.09 0.43 -0.75 4.63 4.43 1r57A19 ASP 17 HB2 0.03 -0.05 0.06 -0.04 2.71 2.70 1r57A19 ASP 17 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 1r57A19 ASP 18 H 0.05 0.17 -0.14 -0.55 8.40 7.94 1r57A19 ASP 18 HA 0.05 0.28 0.50 -0.75 4.63 4.71 1r57A19 ASP 18 HB2 0.03 0.21 -0.11 -0.04 2.71 2.79 1r57A19 ASP 18 HB3 0.03 -0.10 -0.03 -0.04 2.70 2.55 1r57A19 GLU 19 H 0.04 0.24 0.06 -0.55 8.60 8.40 1r57A19 GLU 19 HA 0.04 0.15 0.39 -0.75 4.29 4.11 1r57A19 GLU 19 HB2 0.01 0.00 0.06 -0.04 2.09 2.11 1r57A19 GLU 19 HB3 -0.07 0.05 0.04 -0.04 1.99 1.97 1r57A19 GLU 19 HG2 0.21 0.04 -0.07 -0.04 2.34 2.48 1r57A19 GLU 19 HG3 0.09 0.01 -0.01 -0.04 2.34 2.40 1r57A19 ASN 20 H 0.01 0.03 -0.20 -0.55 8.53 7.83 1r57A19 ASN 20 HA -0.03 0.22 0.72 -0.75 4.76 4.92 1r57A19 ASN 20 HB2 -0.00 -0.03 -0.01 -0.04 2.88 2.80 1r57A19 ASN 20 HB3 -0.01 0.06 0.02 -0.04 2.79 2.82 1r57A19 ASN 20 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1r57A19 ASN 20 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 1r57A19 ASN 21 H 0.02 -0.05 -0.58 -0.55 8.53 7.37 1r57A19 ASN 21 HA 0.01 0.28 0.74 -0.75 4.76 5.04 1r57A19 ASN 21 HB2 0.02 -0.08 0.04 -0.04 2.88 2.82 1r57A19 ASN 21 HB3 0.02 -0.01 0.15 -0.04 2.79 2.90 1r57A19 ASN 21 HD21 0.01 0.05 -0.08 -0.04 7.03 6.96 1r57A19 ASN 21 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.64 1r57A19 ALA 22 H 0.02 0.21 -0.63 -0.55 8.40 7.45 1r57A19 ALA 22 HA 0.11 -0.06 0.53 -0.75 4.34 4.17 1r57A19 ALA 22 HB3 0.06 0.02 -0.09 -0.04 1.41 1.36 1r57A19 LEU 23 H 0.07 0.13 0.40 -0.55 8.37 8.43 1r57A19 LEU 23 HA 0.03 0.02 0.33 -0.75 4.35 3.97 1r57A19 LEU 23 HB2 0.04 0.07 0.29 -0.04 1.64 2.00 1r57A19 LEU 23 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 1r57A19 LEU 23 HG 0.04 0.02 0.24 -0.04 1.64 1.90 1r57A19 LEU 23 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1r57A19 LEU 23 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1r57A19 ALA 24 H 0.07 0.48 0.11 -0.55 8.40 8.52 1r57A19 ALA 24 HA 0.06 0.52 1.32 -0.75 4.34 5.48 1r57A19 ALA 24 HB3 0.05 -0.03 0.00 -0.04 1.41 1.40 1r57A19 GLU 25 H 0.09 0.70 0.24 -0.55 8.60 9.07 1r57A19 GLU 25 HA 0.18 0.23 1.12 -0.75 4.29 5.07 1r57A19 GLU 25 HB2 0.16 0.04 -0.11 -0.04 2.09 2.13 1r57A19 GLU 25 HB3 0.15 -0.01 -0.18 -0.04 1.99 1.92 1r57A19 GLU 25 HG2 0.12 0.11 0.07 -0.04 2.34 2.59 1r57A19 GLU 25 HG3 0.20 -0.12 -0.10 -0.04 2.34 2.28 1r57A19 ILE 26 H 0.18 0.86 0.34 -0.55 8.25 9.07 1r57A19 ILE 26 HA 0.10 0.21 1.16 -0.75 4.18 4.89 1r57A19 ILE 26 HB 0.07 -0.08 -0.04 -0.04 1.89 1.79 1r57A19 ILE 26 HG12 0.13 0.03 -0.24 -0.04 1.49 1.37 1r57A19 ILE 26 HG13 0.06 0.06 0.14 -0.04 1.21 1.43 1r57A19 ILE 26 HG23 0.18 0.02 0.03 -0.04 0.93 1.12 1r57A19 ILE 26 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1r57A19 THR 27 H 0.14 0.76 0.42 -0.55 8.28 9.06 1r57A19 THR 27 HA 0.10 0.27 1.19 -0.75 4.39 5.19 1r57A19 THR 27 HB 0.02 0.14 0.10 -0.04 4.32 4.54 1r57A19 THR 27 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.06 1r57A19 TYR 28 H -0.03 0.60 0.34 -0.55 8.29 8.65 1r57A19 TYR 28 HA -0.02 -0.01 1.03 -0.75 4.56 4.81 1r57A19 TYR 28 HB2 -0.08 0.09 -0.05 -0.04 3.06 2.98 1r57A19 TYR 28 HB3 -0.01 -0.06 -0.21 -0.04 2.98 2.66 1r57A19 TYR 28 HD2 -0.18 -0.02 -0.20 -0.04 7.15 6.71 1r57A19 TYR 28 HE2 -0.28 0.01 -0.16 -0.04 6.85 6.37 1r57A19 ARG 29 H 0.01 0.57 0.40 -0.55 8.46 8.89 1r57A19 ARG 29 HA -0.16 0.21 1.01 -0.75 4.34 4.65 1r57A19 ARG 29 HB2 -0.03 -0.00 -0.08 -0.04 1.90 1.75 1r57A19 ARG 29 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 1r57A19 ARG 29 HG2 0.06 0.09 -0.09 -0.04 1.67 1.69 1r57A19 ARG 29 HG3 0.01 0.02 0.07 -0.04 1.67 1.72 1r57A19 ARG 29 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 1r57A19 ARG 29 HD3 0.03 -0.01 -0.12 -0.04 3.22 3.08 1r57A19 PHE 30 H 0.21 0.18 0.14 -0.55 8.34 8.32 1r57A19 PHE 30 HA 0.07 0.20 1.03 -0.75 4.62 5.17 1r57A19 PHE 30 HB2 0.00 -0.04 0.18 -0.04 3.15 3.26 1r57A19 PHE 30 HB3 0.03 0.13 0.01 -0.04 3.06 3.19 1r57A19 PHE 30 HD2 0.00 0.02 0.01 -0.04 7.28 7.27 1r57A19 PHE 30 HE2 0.05 0.02 -0.08 -0.04 7.38 7.33 1r57A19 PHE 30 HZ 0.28 0.01 -0.08 -0.04 7.32 7.50 1r57A19 VAL 31 H 0.07 0.33 0.28 -0.55 8.24 8.38 1r57A19 VAL 31 HA 0.06 0.09 0.60 -0.75 4.13 4.13 1r57A19 VAL 31 HB 0.04 0.01 0.02 -0.04 2.12 2.14 1r57A19 VAL 31 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1r57A19 VAL 31 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1r57A19 ASP 32 H 0.12 0.42 0.19 -0.55 8.40 8.58 1r57A19 ASP 32 HA 0.07 0.21 0.56 -0.75 4.63 4.71 1r57A19 ASP 32 HB2 0.06 -0.07 0.01 -0.04 2.71 2.68 1r57A19 ASP 32 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1r57A19 ASN 33 H 0.06 0.20 0.06 -0.55 8.53 8.30 1r57A19 ASN 33 HA 0.09 0.13 0.46 -0.75 4.76 4.69 1r57A19 ASN 33 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1r57A19 ASN 33 HB3 0.02 0.02 0.23 -0.04 2.79 3.02 1r57A19 ASN 33 HD21 0.02 0.02 0.16 -0.04 7.03 7.18 1r57A19 ASN 33 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 1r57A19 ASN 34 H 0.19 0.51 -0.17 -0.55 8.53 8.51 1r57A19 ASN 34 HA 0.12 0.13 0.31 -0.75 4.76 4.56 1r57A19 ASN 34 HB2 0.05 -0.06 -0.42 -0.04 2.88 2.41 1r57A19 ASN 34 HB3 0.05 -0.03 -0.09 -0.04 2.79 2.67 1r57A19 ASN 34 HD21 0.04 0.00 0.17 -0.04 7.03 7.20 1r57A19 ASN 34 HD22 0.03 0.01 0.11 -0.04 7.74 7.86 1r57A19 GLU 35 H 0.11 0.02 0.01 -0.55 8.60 8.19 1r57A19 GLU 35 HA 0.04 0.26 1.16 -0.75 4.29 5.00 1r57A19 GLU 35 HB2 0.05 -0.14 0.09 -0.04 2.09 2.06 1r57A19 GLU 35 HB3 0.03 0.10 0.04 -0.04 1.99 2.12 1r57A19 GLU 35 HG2 0.03 0.11 -0.08 -0.04 2.34 2.35 1r57A19 GLU 35 HG3 0.04 -0.08 -0.15 -0.04 2.34 2.11 1r57A19 ILE 36 H 0.01 0.72 0.33 -0.55 8.25 8.76 1r57A19 ILE 36 HA -0.07 0.17 1.21 -0.75 4.18 4.74 1r57A19 ILE 36 HB 0.01 -0.01 -0.07 -0.04 1.89 1.78 1r57A19 ILE 36 HG12 -0.03 0.06 -0.14 -0.04 1.49 1.34 1r57A19 ILE 36 HG13 -0.03 -0.07 -0.08 -0.04 1.21 0.99 1r57A19 ILE 36 HG23 -0.48 -0.01 -0.25 -0.04 0.93 0.15 1r57A19 ILE 36 HD13 -0.15 -0.00 -0.17 -0.04 0.88 0.51 1r57A19 ASN 37 H 0.01 0.61 0.39 -0.55 8.53 8.99 1r57A19 ASN 37 HA 0.04 0.54 1.09 -0.75 4.76 5.67 1r57A19 ASN 37 HB2 0.04 -0.02 -0.16 -0.04 2.88 2.70 1r57A19 ASN 37 HB3 0.03 0.02 -0.10 -0.04 2.79 2.69 1r57A19 ASN 37 HD21 0.04 0.03 -0.16 -0.04 7.03 6.90 1r57A19 ASN 37 HD22 0.03 -0.00 -0.10 -0.04 7.74 7.63 1r57A19 ILE 38 H 0.06 0.64 0.42 -0.55 8.25 8.81 1r57A19 ILE 38 HA 0.10 0.18 0.95 -0.75 4.18 4.67 1r57A19 ILE 38 HB 0.04 -0.08 0.24 -0.04 1.89 2.06 1r57A19 ILE 38 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.34 1r57A19 ILE 38 HG13 0.02 0.05 -0.02 -0.04 1.21 1.22 1r57A19 ILE 38 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 1r57A19 ILE 38 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 1r57A19 ASP 39 H 0.10 0.51 0.39 -0.55 8.40 8.85 1r57A19 ASP 39 HA 0.07 0.04 0.44 -0.75 4.63 4.43 1r57A19 ASP 39 HB2 0.04 0.00 -0.02 -0.04 2.71 2.70 1r57A19 ASP 39 HB3 0.07 -0.00 -0.06 -0.04 2.70 2.67 1r57A19 HIS 40 H 0.14 0.44 0.21 -0.55 8.41 8.65 1r57A19 HIS 40 HA 0.06 0.05 0.63 -0.75 4.63 4.61 1r57A19 HIS 40 HB2 0.02 0.16 -0.13 -0.04 3.26 3.28 1r57A19 HIS 40 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.11 1r57A19 HIS 40 HD2 0.02 0.00 -0.20 -0.04 6.97 6.75 1r57A19 HIS 40 HE1 -0.05 0.02 -0.04 -0.04 7.75 7.64 1r57A19 THR 41 H -0.44 0.18 0.09 -0.55 8.28 7.56 1r57A19 THR 41 HA -0.06 0.28 0.93 -0.75 4.39 4.78 1r57A19 THR 41 HB 0.17 -0.10 0.16 -0.04 4.32 4.52 1r57A19 THR 41 HG23 0.08 0.00 -0.10 -0.04 1.22 1.16 1r57A19 GLY 42 H -0.09 0.83 0.22 -0.55 8.43 8.84 1r57A19 GLY 42 HA2 -0.23 0.13 0.94 -0.51 4.01 4.35 1r57A19 GLY 42 HA3 0.02 0.07 0.40 -0.51 4.01 4.00 1r57A19 VAL 43 H -0.07 0.25 0.05 -0.55 8.24 7.92 1r57A19 VAL 43 HA 0.04 0.17 1.06 -0.75 4.13 4.65 1r57A19 VAL 43 HB 0.20 0.03 0.15 -0.04 2.12 2.46 1r57A19 VAL 43 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.84 1r57A19 VAL 43 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 1r57A19 SER 44 H 0.02 0.95 0.21 -0.55 8.46 9.09 1r57A19 SER 44 HA -0.00 0.11 0.84 -0.75 4.49 4.68 1r57A19 SER 44 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 1r57A19 SER 44 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 1r57A19 ASP 45 H 0.01 0.28 0.13 -0.55 8.40 8.27 1r57A19 ASP 45 HA 0.02 0.08 1.07 -0.75 4.63 5.04 1r57A19 ASP 45 HB2 0.03 0.03 -0.01 -0.04 2.71 2.72 1r57A19 ASP 45 HB3 0.02 0.15 0.20 -0.04 2.70 3.03 1r57A19 GLU 46 H 0.02 0.20 0.14 -0.55 8.60 8.42 1r57A19 GLU 46 HA 0.01 0.28 0.86 -0.75 4.29 4.68 1r57A19 GLU 46 HB2 0.01 0.01 -0.03 -0.04 2.09 2.03 1r57A19 GLU 46 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1r57A19 GLU 46 HG2 0.01 0.03 0.16 -0.04 2.34 2.50 1r57A19 GLU 46 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1r57A19 LEU 47 H 0.01 -0.18 0.08 -0.55 8.37 7.74 1r57A19 LEU 47 HA 0.01 0.31 0.65 -0.75 4.35 4.57 1r57A19 LEU 47 HB2 0.01 -0.24 0.11 -0.04 1.64 1.49 1r57A19 LEU 47 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 1r57A19 LEU 47 HG 0.01 -0.14 0.00 -0.04 1.64 1.48 1r57A19 LEU 47 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1r57A19 LEU 47 HD23 0.01 0.07 -0.08 -0.04 0.89 0.84 1r57A19 GLY 48 H 0.01 -0.26 0.08 -0.55 8.43 7.72 1r57A19 GLY 48 HA2 0.01 0.10 0.19 -0.51 4.01 3.80 1r57A19 GLY 48 HA3 0.01 0.35 0.92 -0.51 4.01 4.78 1r57A19 GLY 49 H 0.02 -0.18 0.16 -0.55 8.43 7.88 1r57A19 GLY 49 HA2 0.02 -0.10 0.37 -0.51 4.01 3.79 1r57A19 GLY 49 HA3 0.01 0.22 0.41 -0.51 4.01 4.14 1r57A19 GLN 50 H 0.01 -0.03 -0.13 -0.55 8.47 7.77 1r57A19 GLN 50 HA 0.01 0.29 0.48 -0.75 4.36 4.38 1r57A19 GLN 50 HB2 0.01 0.09 0.07 -0.04 2.15 2.28 1r57A19 GLN 50 HB3 0.01 0.09 -0.11 -0.04 2.02 1.96 1r57A19 GLN 50 HG2 0.01 -0.22 -0.07 -0.04 2.40 2.08 1r57A19 GLN 50 HG3 0.01 0.02 -0.29 -0.04 2.39 2.09 1r57A19 GLN 50 HE21 0.01 0.06 -0.04 -0.04 6.97 6.96 1r57A19 GLN 50 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.54 1r57A19 GLY 51 H 0.02 -0.14 -0.43 -0.55 8.43 7.33 1r57A19 GLY 51 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 1r57A19 GLY 51 HA3 0.01 0.32 0.62 -0.51 4.01 4.46 1r57A19 VAL 52 H 0.02 -0.01 0.08 -0.55 8.24 7.78 1r57A19 VAL 52 HA 0.01 0.26 0.50 -0.75 4.13 4.15 1r57A19 VAL 52 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1r57A19 VAL 52 HG13 0.03 0.05 -0.00 -0.04 0.97 1.00 1r57A19 VAL 52 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1r57A19 GLY 53 H 0.03 0.07 0.01 -0.55 8.43 7.99 1r57A19 GLY 53 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 1r57A19 GLY 53 HA3 0.03 0.11 0.24 -0.51 4.01 3.88 1r57A19 LYS 54 H 0.02 -0.02 -0.65 -0.55 8.42 7.22 1r57A19 LYS 54 HA 0.07 0.08 0.36 -0.75 4.32 4.07 1r57A19 LYS 54 HB2 0.04 0.20 0.02 -0.04 1.87 2.08 1r57A19 LYS 54 HB3 0.09 0.06 -0.03 -0.04 1.79 1.87 1r57A19 LYS 54 HG2 0.10 0.04 -0.05 -0.04 1.46 1.51 1r57A19 LYS 54 HG3 0.04 -0.18 -0.06 -0.04 1.46 1.23 1r57A19 LYS 54 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1r57A19 LYS 54 HD3 0.03 0.05 -0.03 -0.04 1.68 1.70 1r57A19 LYS 54 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1r57A19 LYS 54 HE3 0.00 0.07 -0.03 -0.04 2.99 2.99 1r57A19 LYS 55 H 0.01 0.28 -0.33 -0.55 8.42 7.83 1r57A19 LYS 55 HA -0.01 0.06 0.43 -0.75 4.32 4.05 1r57A19 LYS 55 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 1r57A19 LYS 55 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 1r57A19 LYS 55 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 1r57A19 LYS 55 HG3 0.00 0.29 0.23 -0.04 1.46 1.94 1r57A19 LYS 55 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.59 1r57A19 LYS 55 HD3 -0.00 0.03 0.10 -0.04 1.68 1.76 1r57A19 LYS 55 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1r57A19 LYS 55 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1r57A19 LEU 56 H -0.02 0.30 -0.25 -0.55 8.37 7.85 1r57A19 LEU 56 HA -0.06 0.05 0.31 -0.75 4.35 3.89 1r57A19 LEU 56 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 1r57A19 LEU 56 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.52 1r57A19 LEU 56 HG 0.02 0.09 -0.01 -0.04 1.64 1.70 1r57A19 LEU 56 HD13 0.06 -0.00 -0.32 -0.04 0.93 0.62 1r57A19 LEU 56 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1r57A19 LEU 57 H -0.13 0.55 -0.09 -0.55 8.37 8.16 1r57A19 LEU 57 HA -0.27 0.01 0.25 -0.75 4.35 3.59 1r57A19 LEU 57 HB2 -0.48 0.08 0.08 -0.04 1.64 1.28 1r57A19 LEU 57 HB3 -1.36 0.01 -0.07 -0.04 1.64 0.18 1r57A19 LEU 57 HG -0.33 -0.01 -0.02 -0.04 1.64 1.24 1r57A19 LEU 57 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.76 1r57A19 LEU 57 HD23 -0.34 -0.01 -0.10 -0.04 0.89 0.40 1r57A19 LYS 58 H -0.10 0.46 -0.46 -0.55 8.42 7.76 1r57A19 LYS 58 HA 0.14 0.01 0.38 -0.75 4.32 4.09 1r57A19 LYS 58 HB2 0.08 0.14 0.13 -0.04 1.87 2.17 1r57A19 LYS 58 HB3 -0.02 0.11 0.19 -0.04 1.79 2.03 1r57A19 LYS 58 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.24 1r57A19 LYS 58 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 1r57A19 LYS 58 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1r57A19 LYS 58 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1r57A19 LYS 58 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1r57A19 LYS 58 HE3 -0.02 0.07 0.05 -0.04 2.99 3.05 1r57A19 ALA 59 H -0.11 0.52 -0.06 -0.55 8.40 8.20 1r57A19 ALA 59 HA -0.09 0.02 0.31 -0.75 4.34 3.82 1r57A19 ALA 59 HB3 -0.26 0.03 0.09 -0.04 1.41 1.23 1r57A19 VAL 60 H -0.17 0.46 -0.26 -0.55 8.24 7.72 1r57A19 VAL 60 HA -0.17 0.04 0.40 -0.75 4.13 3.64 1r57A19 VAL 60 HB -0.18 0.08 0.06 -0.04 2.12 2.04 1r57A19 VAL 60 HG13 -0.29 -0.01 -0.18 -0.04 0.97 0.45 1r57A19 VAL 60 HG23 -0.07 0.06 -0.08 -0.04 0.95 0.83 1r57A19 VAL 61 H -0.11 0.62 -0.12 -0.55 8.24 8.08 1r57A19 VAL 61 HA -0.02 0.04 0.45 -0.75 4.13 3.85 1r57A19 VAL 61 HB 0.08 0.12 0.16 -0.04 2.12 2.44 1r57A19 VAL 61 HG13 0.09 -0.00 -0.05 -0.04 0.97 0.97 1r57A19 VAL 61 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 1r57A19 GLU 62 H -0.01 0.69 -0.06 -0.55 8.60 8.67 1r57A19 GLU 62 HA 0.01 0.03 0.44 -0.75 4.29 4.03 1r57A19 GLU 62 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 1r57A19 GLU 62 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1r57A19 GLU 62 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1r57A19 GLU 62 HG3 0.01 0.29 0.01 -0.04 2.34 2.61 1r57A19 HIS 63 H 0.05 0.65 -0.16 -0.55 8.41 8.40 1r57A19 HIS 63 HA 0.01 0.02 0.45 -0.75 4.63 4.35 1r57A19 HIS 63 HB2 -0.04 0.05 0.12 -0.04 3.26 3.34 1r57A19 HIS 63 HB3 -0.05 0.09 0.08 -0.04 3.20 3.29 1r57A19 HIS 63 HD2 0.19 0.00 -0.12 -0.04 6.97 7.00 1r57A19 HIS 63 HE1 0.12 -0.00 -0.01 -0.04 7.75 7.81 1r57A19 ALA 64 H 0.01 0.45 -0.30 -0.55 8.40 8.01 1r57A19 ALA 64 HA -0.03 -0.02 0.51 -0.75 4.34 4.04 1r57A19 ALA 64 HB3 -0.02 0.09 0.10 -0.04 1.41 1.54 1r57A19 ARG 65 H -0.00 0.69 -0.07 -0.55 8.46 8.52 1r57A19 ARG 65 HA -0.00 0.04 0.47 -0.75 4.34 4.09 1r57A19 ARG 65 HB2 0.00 0.11 0.19 -0.04 1.90 2.16 1r57A19 ARG 65 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1r57A19 ARG 65 HG2 0.02 0.15 0.08 -0.04 1.67 1.87 1r57A19 ARG 65 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 1r57A19 ARG 65 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1r57A19 ARG 65 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1r57A19 GLU 66 H -0.04 0.39 -0.32 -0.55 8.60 8.09 1r57A19 GLU 66 HA -0.02 0.03 0.49 -0.75 4.29 4.03 1r57A19 GLU 66 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1r57A19 GLU 66 HB3 -0.15 0.13 0.23 -0.04 1.99 2.16 1r57A19 GLU 66 HG2 -0.05 0.03 -0.27 -0.04 2.34 2.01 1r57A19 GLU 66 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1r57A19 ASN 67 H -0.13 0.50 -0.10 -0.55 8.53 8.25 1r57A19 ASN 67 HA -0.04 0.10 0.46 -0.75 4.76 4.52 1r57A19 ASN 67 HB2 -0.26 0.14 0.12 -0.04 2.88 2.84 1r57A19 ASN 67 HB3 -0.00 -0.03 -0.00 -0.04 2.79 2.71 1r57A19 ASN 67 HD21 -0.20 0.00 -0.04 -0.04 7.03 6.75 1r57A19 ASN 67 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.63 1r57A19 ASN 68 H -0.02 0.17 -0.64 -0.55 8.53 7.48 1r57A19 ASN 68 HA 0.00 0.04 0.27 -0.75 4.76 4.32 1r57A19 ASN 68 HB2 0.00 -0.01 -0.12 -0.04 2.88 2.72 1r57A19 ASN 68 HB3 0.01 0.13 0.16 -0.04 2.79 3.05 1r57A19 ASN 68 HD21 0.01 0.01 0.07 -0.04 7.03 7.08 1r57A19 ASN 68 HD22 0.01 -0.06 0.04 -0.04 7.74 7.69 1r57A19 LEU 69 H -0.00 0.52 0.04 -0.55 8.37 8.39 1r57A19 LEU 69 HA 0.05 0.35 0.66 -0.75 4.35 4.65 1r57A19 LEU 69 HB2 0.00 -0.12 0.07 -0.04 1.64 1.56 1r57A19 LEU 69 HB3 0.03 -0.07 -0.09 -0.04 1.64 1.47 1r57A19 LEU 69 HG 0.02 -0.02 -0.12 -0.04 1.64 1.48 1r57A19 LEU 69 HD13 0.12 -0.03 -0.16 -0.04 0.93 0.82 1r57A19 LEU 69 HD23 0.20 0.01 -0.19 -0.04 0.89 0.88 1r57A19 LYS 70 H 0.03 0.59 0.44 -0.55 8.42 8.93 1r57A19 LYS 70 HA 0.01 0.22 0.90 -0.75 4.32 4.70 1r57A19 LYS 70 HB2 0.02 -0.09 0.18 -0.04 1.87 1.93 1r57A19 LYS 70 HB3 -0.00 -0.00 -0.02 -0.04 1.79 1.73 1r57A19 LYS 70 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 1r57A19 LYS 70 HG3 0.01 0.12 -0.04 -0.04 1.46 1.51 1r57A19 LYS 70 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1r57A19 LYS 70 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1r57A19 LYS 70 HE2 0.02 0.07 -0.04 -0.04 2.99 2.99 1r57A19 LYS 70 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 1r57A19 ILE 71 H 0.02 0.68 0.29 -0.55 8.25 8.70 1r57A19 ILE 71 HA 0.02 0.14 0.67 -0.75 4.18 4.26 1r57A19 ILE 71 HB 0.10 0.07 0.02 -0.04 1.89 2.04 1r57A19 ILE 71 HG12 -0.03 -0.04 -0.16 -0.04 1.49 1.23 1r57A19 ILE 71 HG13 0.01 0.15 -0.11 -0.04 1.21 1.23 1r57A19 ILE 71 HG23 0.07 -0.04 -0.22 -0.04 0.93 0.71 1r57A19 ILE 71 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1r57A19 ILE 72 H 0.03 0.75 0.50 -0.55 8.25 8.98 1r57A19 ILE 72 HA 0.04 0.26 0.91 -0.75 4.18 4.64 1r57A19 ILE 72 HB 0.02 0.00 0.11 -0.04 1.89 1.98 1r57A19 ILE 72 HG12 0.02 0.16 -0.08 -0.04 1.49 1.56 1r57A19 ILE 72 HG13 0.03 -0.19 -0.16 -0.04 1.21 0.85 1r57A19 ILE 72 HG23 -0.03 0.06 -0.08 -0.04 0.93 0.84 1r57A19 ILE 72 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 1r57A19 ALA 73 H 0.09 0.34 0.16 -0.55 8.40 8.45 1r57A19 ALA 73 HA 0.07 -0.07 1.12 -0.75 4.34 4.70 1r57A19 ALA 73 HB3 0.09 0.02 -0.10 -0.04 1.41 1.38 1r57A19 SER 74 H 0.06 0.44 0.23 -0.55 8.46 8.65 1r57A19 SER 74 HA 0.05 0.18 0.84 -0.75 4.49 4.81 1r57A19 SER 74 HB2 0.06 0.16 0.25 -0.04 3.95 4.38 1r57A19 SER 74 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 1r57A19 CYS 75 H 0.07 0.31 0.12 -0.55 8.50 8.46 1r57A19 CYS 75 HA 0.09 0.11 0.56 -0.75 4.58 4.59 1r57A19 CYS 75 HB2 0.08 -0.02 0.07 -0.04 2.97 3.07 1r57A19 CYS 75 HB3 0.12 -0.16 0.07 -0.04 2.97 2.96 1r57A19 SER 76 H 0.11 0.25 0.24 -0.55 8.46 8.51 1r57A19 SER 76 HA 0.11 0.15 0.30 -0.75 4.49 4.30 1r57A19 SER 76 HB2 0.11 0.11 0.15 -0.04 3.95 4.28 1r57A19 SER 76 HB3 0.15 -0.03 0.09 -0.04 3.93 4.10 1r57A19 PHE 77 H 0.23 0.06 -0.23 -0.55 8.34 7.85 1r57A19 PHE 77 HA 0.02 0.14 0.44 -0.75 4.62 4.46 1r57A19 PHE 77 HB2 -0.01 0.05 0.12 -0.04 3.15 3.27 1r57A19 PHE 77 HB3 -0.03 -0.09 0.13 -0.04 3.06 3.03 1r57A19 PHE 77 HD2 -0.06 -0.00 0.04 -0.04 7.28 7.21 1r57A19 PHE 77 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.28 1r57A19 PHE 77 HZ -0.03 0.00 0.04 -0.04 7.32 7.29 1r57A19 ALA 78 H 0.15 0.11 -0.16 -0.55 8.40 7.96 1r57A19 ALA 78 HA -0.22 0.06 0.39 -0.75 4.34 3.82 1r57A19 ALA 78 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1r57A19 LYS 79 H 0.02 0.46 -0.28 -0.55 8.42 8.07 1r57A19 LYS 79 HA -0.10 0.04 0.31 -0.75 4.32 3.81 1r57A19 LYS 79 HB2 0.05 0.07 -0.12 -0.04 1.87 1.83 1r57A19 LYS 79 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.80 1r57A19 LYS 79 HG2 0.07 0.00 -0.08 -0.04 1.46 1.40 1r57A19 LYS 79 HG3 0.23 -0.04 -0.00 -0.04 1.46 1.60 1r57A19 LYS 79 HD2 0.07 0.13 -0.10 -0.04 1.69 1.75 1r57A19 LYS 79 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 1r57A19 LYS 79 HE2 0.10 -0.03 0.02 -0.04 2.99 3.04 1r57A19 LYS 79 HE3 0.12 -0.01 0.09 -0.04 2.99 3.14 1r57A19 HIS 80 H 0.04 0.46 -0.35 -0.55 8.41 8.01 1r57A19 HIS 80 HA -0.09 0.08 0.49 -0.75 4.63 4.35 1r57A19 HIS 80 HB2 -0.13 0.18 0.22 -0.04 3.26 3.49 1r57A19 HIS 80 HB3 -0.11 -0.05 -0.01 -0.04 3.20 2.98 1r57A19 HIS 80 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 1r57A19 HIS 80 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 1r57A19 MET 81 H -0.17 0.28 -0.30 -0.55 8.47 7.74 1r57A19 MET 81 HA -0.12 0.04 0.43 -0.75 4.52 4.12 1r57A19 MET 81 HB2 -0.21 0.13 0.17 -0.04 2.15 2.20 1r57A19 MET 81 HB3 -0.12 -0.07 -0.00 -0.04 2.03 1.79 1r57A19 MET 81 HG2 -0.35 -0.03 0.01 -0.04 2.63 2.21 1r57A19 MET 81 HG3 -0.58 0.34 0.10 -0.04 2.56 2.38 1r57A19 MET 81 HE3 -0.09 -0.02 -0.08 -0.04 2.10 1.86 1r57A19 LEU 82 H -0.22 0.60 -0.10 -0.55 8.37 8.11 1r57A19 LEU 82 HA -0.02 -0.05 0.28 -0.75 4.35 3.80 1r57A19 LEU 82 HB2 -0.79 0.10 -0.03 -0.04 1.64 0.88 1r57A19 LEU 82 HB3 -0.46 0.04 -0.12 -0.04 1.64 1.06 1r57A19 LEU 82 HG -0.19 0.21 0.00 -0.04 1.64 1.62 1r57A19 LEU 82 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1r57A19 LEU 82 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.59 1r57A19 GLU 83 H -0.33 0.21 -0.56 -0.55 8.60 7.38 1r57A19 GLU 83 HA -0.18 0.10 0.49 -0.75 4.29 3.94 1r57A19 GLU 83 HB2 -0.26 0.06 0.05 -0.04 2.09 1.90 1r57A19 GLU 83 HB3 -0.16 0.03 0.08 -0.04 1.99 1.90 1r57A19 GLU 83 HG2 0.05 -0.01 0.03 -0.04 2.34 2.38 1r57A19 GLU 83 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1r57A19 LYS 84 H -0.10 0.26 -0.26 -0.55 8.42 7.76 1r57A19 LYS 84 HA -0.03 0.00 0.28 -0.75 4.32 3.82 1r57A19 LYS 84 HB2 -0.03 0.19 0.17 -0.04 1.87 2.16 1r57A19 LYS 84 HB3 -0.05 -0.04 0.17 -0.04 1.79 1.84 1r57A19 LYS 84 HG2 -0.03 -0.04 -0.14 -0.04 1.46 1.21 1r57A19 LYS 84 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1r57A19 LYS 84 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.61 1r57A19 LYS 84 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 1r57A19 LYS 84 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1r57A19 LYS 84 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1r57A19 GLU 85 H -0.06 0.31 -0.08 -0.55 8.60 8.23 1r57A19 GLU 85 HA -0.07 0.25 0.98 -0.75 4.29 4.69 1r57A19 GLU 85 HB2 -0.15 -0.11 0.09 -0.04 2.09 1.89 1r57A19 GLU 85 HB3 -0.08 0.05 0.01 -0.04 1.99 1.93 1r57A19 GLU 85 HG2 -0.03 0.21 0.09 -0.04 2.34 2.57 1r57A19 GLU 85 HG3 -0.29 -0.20 -0.06 -0.04 2.34 1.76 1r57A19 ASP 86 H -0.09 0.16 0.15 -0.55 8.40 8.07 1r57A19 ASP 86 HA -0.05 0.21 0.24 -0.75 4.63 4.28 1r57A19 ASP 86 HB2 -0.07 -0.03 0.07 -0.04 2.71 2.64 1r57A19 ASP 86 HB3 -0.04 0.04 0.10 -0.04 2.70 2.75 1r57A19 SER 87 H -0.24 0.02 -0.44 -0.55 8.46 7.25 1r57A19 SER 87 HA -0.17 0.13 0.33 -0.75 4.49 4.02 1r57A19 SER 87 HB2 -0.50 0.05 -0.02 -0.04 3.95 3.44 1r57A19 SER 87 HB3 -0.33 0.00 0.05 -0.04 3.93 3.62 1r57A19 TYR 88 H -0.37 0.18 -0.09 -0.55 8.29 7.46 1r57A19 TYR 88 HA -0.02 0.14 0.51 -0.75 4.56 4.43 1r57A19 TYR 88 HB2 -0.10 0.13 0.02 -0.04 3.06 3.06 1r57A19 TYR 88 HB3 -0.06 -0.01 0.07 -0.04 2.98 2.94 1r57A19 TYR 88 HD2 -0.07 0.10 -0.15 -0.04 7.15 6.99 1r57A19 TYR 88 HE2 -0.05 0.00 -0.13 -0.04 6.85 6.62 1r57A19 GLN 89 H -0.01 0.08 -0.49 -0.55 8.47 7.50 1r57A19 GLN 89 HA 0.16 0.08 0.30 -0.75 4.36 4.14 1r57A19 GLN 89 HB2 0.00 0.28 0.10 -0.04 2.15 2.50 1r57A19 GLN 89 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 1r57A19 GLN 89 HG2 0.09 -0.00 -0.03 -0.04 2.40 2.41 1r57A19 GLN 89 HG3 0.22 -0.03 0.07 -0.04 2.39 2.61 1r57A19 GLN 89 HE21 0.06 -0.01 0.06 -0.04 6.97 7.03 1r57A19 GLN 89 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 1r57A19 ASP 90 H 0.05 0.14 -0.59 -0.55 8.40 7.45 1r57A19 ASP 90 HA 0.03 0.05 0.28 -0.75 4.63 4.24 1r57A19 ASP 90 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 1r57A19 ASP 90 HB3 0.04 -0.05 0.08 -0.04 2.70 2.73 1r57A19 VAL 91 H 0.08 0.15 -0.13 -0.55 8.24 7.78 1r57A19 VAL 91 HA 0.03 0.21 0.73 -0.75 4.13 4.34 1r57A19 VAL 91 HB 0.03 0.06 0.23 -0.04 2.12 2.40 1r57A19 VAL 91 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1r57A19 VAL 91 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 1r57A19 TYR 92 H 0.16 0.22 -0.66 -0.55 8.29 7.45 1r57A19 TYR 92 HA -0.00 0.14 0.68 -0.75 4.56 4.62 1r57A19 TYR 92 HB2 0.02 0.01 -0.03 -0.04 3.06 3.01 1r57A19 TYR 92 HB3 0.01 0.07 0.12 -0.04 2.98 3.13 1r57A19 TYR 92 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.03 1r57A19 TYR 92 HE2 -0.04 -0.06 -0.10 -0.04 6.85 6.61 1r57A19 LEU 93 H -0.19 0.86 0.31 -0.55 8.37 8.80 1r57A19 LEU 93 HA -0.30 0.18 0.91 -0.75 4.35 4.38 1r57A19 LEU 93 HB2 -0.12 -0.02 0.07 -0.04 1.64 1.53 1r57A19 LEU 93 HB3 -0.14 -0.04 -0.05 -0.04 1.64 1.37 1r57A19 LEU 93 HG -0.06 0.06 -0.19 -0.04 1.64 1.42 1r57A19 LEU 93 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1r57A19 LEU 93 HD23 -0.07 0.04 -0.12 -0.04 0.89 0.69 1r57A19 GLY 94 H -0.60 0.25 0.05 -0.55 8.43 7.58 1r57A19 GLY 94 HA2 -0.30 0.17 0.95 -0.51 4.01 4.31 1r57A19 GLY 94 HA3 -0.38 0.01 0.30 -0.51 4.01 3.42 1r57A19 LEU 95 H -0.18 0.14 0.20 -0.55 8.37 7.97 1r57A19 LEU 95 HA -0.06 0.18 0.85 -0.75 4.35 4.57 1r57A19 LEU 95 HB2 -0.09 0.02 0.05 -0.04 1.64 1.58 1r57A19 LEU 95 HB3 -0.07 -0.00 0.11 -0.04 1.64 1.64 1r57A19 LEU 95 HG -0.09 0.10 -0.10 -0.04 1.64 1.51 1r57A19 LEU 95 HD13 -0.07 -0.05 -0.19 -0.04 0.93 0.57 1r57A19 LEU 95 HD23 -0.31 -0.00 -0.01 -0.04 0.89 0.52 1r57A19 GLU 96 H -0.00 0.09 0.04 -0.55 8.60 8.18 1r57A19 GLU 96 HA -0.03 0.24 0.76 -0.75 4.29 4.51 1r57A19 GLU 96 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.00 1r57A19 GLU 96 HB3 -0.04 0.08 -0.06 -0.04 1.99 1.93 1r57A19 GLU 96 HG2 -0.03 0.07 0.05 -0.04 2.34 2.39 1r57A19 GLU 96 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 1r57A19 HIS 97 H 0.01 0.15 0.05 -0.55 8.41 8.08 1r57A19 HIS 97 HA -0.05 0.06 0.64 -0.75 4.63 4.53 1r57A19 HIS 97 HB2 -0.16 0.02 0.13 -0.04 3.26 3.20 1r57A19 HIS 97 HB3 -0.34 0.01 0.14 -0.04 3.20 2.97 1r57A19 HIS 97 HD2 -0.05 0.01 0.02 -0.04 6.97 6.91 1r57A19 HIS 97 HE1 0.11 0.03 -0.03 -0.04 7.75 7.81 1r57A19 HIS 98 H -0.04 0.23 0.19 -0.55 8.41 8.24 1r57A19 HIS 98 HA -0.06 0.02 0.04 -0.75 4.63 3.87 1r57A19 HIS 98 HB2 -0.04 0.08 0.09 -0.04 3.26 3.36 1r57A19 HIS 98 HB3 -0.04 -0.01 0.02 -0.04 3.20 3.13 1r57A19 HIS 98 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 1r57A19 HIS 98 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 1r57A19 HIS 99 H -0.11 0.00 -0.32 -0.55 8.41 7.44 1r57A19 HIS 99 HA -0.03 0.05 0.67 -0.75 4.63 4.56 1r57A19 HIS 99 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.17 1r57A19 HIS 99 HB3 -0.04 -0.04 0.07 -0.04 3.20 3.14 1r57A19 HIS 99 HD2 0.03 -0.07 0.02 -0.04 6.97 6.91 1r57A19 HIS 99 HE1 0.16 -0.00 0.04 -0.04 7.75 7.91 1r57A19 HIS 100 H -0.04 0.15 0.20 -0.55 8.41 8.18 1r57A19 HIS 100 HA -0.02 0.07 0.39 -0.75 4.63 4.31 1r57A19 HIS 100 HB2 -0.14 -0.01 0.11 -0.04 3.26 3.19 1r57A19 HIS 100 HB3 -0.04 -0.06 0.04 -0.04 3.20 3.10 1r57A19 HIS 100 HD2 -0.24 0.23 0.12 -0.04 6.97 7.03 1r57A19 HIS 100 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1r57A19 HIS 101 H 0.18 0.06 0.09 -0.55 8.41 8.19 1r57A19 HIS 101 HA 0.08 -0.06 0.39 -0.75 4.63 4.27 1r57A19 HIS 101 HB2 0.01 -0.06 -0.08 -0.04 3.26 3.09 1r57A19 HIS 101 HB3 -0.05 0.27 0.30 -0.04 3.20 3.68 1r57A19 HIS 101 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 1r57A19 HIS 101 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 1r57A19 HIS 102 H -0.06 0.13 0.02 -0.55 8.41 7.96 1r57A19 HIS 102 HA -0.03 0.28 0.70 -0.75 4.63 4.83 1r57A19 HIS 102 HB2 -0.19 -0.01 0.02 -0.04 3.26 3.04 1r57A19 HIS 102 HB3 0.01 0.23 -0.27 -0.04 3.20 3.12 1r57A19 HIS 102 HD2 -0.08 -0.14 0.03 -0.04 6.97 6.74 1r57A19 HIS 102 HE1 -0.14 0.00 0.01 -0.04 7.75 7.58