============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 5 0.840 13.900 52.315 19.124 -99.200 -91.000 HIS 8 0.900 24.939 47.289 9.446 -99.200 -91.000 TYR 33 0.840 11.091 40.806 16.002 -99.200 -91.000 HIS 49 0.900 26.750 48.322 21.072 -99.200 -91.000 TYR 51 0.840 26.984 51.636 17.341 -99.200 -91.000 PHE 56 1.000 18.163 63.672 20.372 -99.200 -91.000 TRP 106 1.040 21.786 36.946 20.820 -99.200 -91.000 TRP6 106 1.020 21.943 36.616 23.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7sC1 SER 1 HA -0.01 -0.09 0.21 -0.75 4.49 3.86 1r7sC1 SER 1 HB2 -0.02 0.04 -0.18 -0.04 3.95 3.76 1r7sC1 SER 1 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 1r7sC1 LYS 2 H -0.02 0.05 0.14 -0.55 8.42 8.04 1r7sC1 LYS 2 HA -0.02 0.31 0.62 -0.75 4.32 4.47 1r7sC1 LYS 2 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 1r7sC1 LYS 2 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 1r7sC1 LYS 2 HG2 -0.07 -0.05 -0.28 -0.04 1.46 1.02 1r7sC1 LYS 2 HG3 -0.04 0.05 -0.12 -0.04 1.46 1.31 1r7sC1 LYS 2 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1r7sC1 LYS 2 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1r7sC1 LYS 2 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.90 1r7sC1 LYS 2 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.81 1r7sC1 VAL 3 H -0.04 0.64 0.42 -0.55 8.24 8.70 1r7sC1 VAL 3 HA -0.23 0.29 0.86 -0.75 4.13 4.29 1r7sC1 VAL 3 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 1r7sC1 VAL 3 HG13 -0.66 -0.02 -0.19 -0.04 0.97 0.06 1r7sC1 VAL 3 HG23 -0.10 0.03 -0.19 -0.04 0.95 0.65 1r7sC1 VAL 4 H -0.29 0.70 0.28 -0.55 8.24 8.39 1r7sC1 VAL 4 HA -0.04 0.30 1.20 -0.75 4.13 4.84 1r7sC1 VAL 4 HB -0.13 0.00 0.14 -0.04 2.12 2.10 1r7sC1 VAL 4 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 1r7sC1 VAL 4 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 1r7sC1 TYR 5 H 0.18 0.79 0.36 -0.55 8.29 9.07 1r7sC1 TYR 5 HA -0.05 0.22 0.97 -0.75 4.56 4.95 1r7sC1 TYR 5 HB2 -0.04 -0.03 0.14 -0.04 3.06 3.08 1r7sC1 TYR 5 HB3 -0.04 -0.02 -0.06 -0.04 2.98 2.81 1r7sC1 TYR 5 HD2 -0.05 0.08 -0.12 -0.04 7.15 7.01 1r7sC1 TYR 5 HE2 -0.05 -0.01 -0.16 -0.04 6.85 6.58 1r7sC1 VAL 6 H 0.04 0.75 0.39 -0.55 8.24 8.87 1r7sC1 VAL 6 HA 0.04 0.27 0.96 -0.75 4.13 4.65 1r7sC1 VAL 6 HB 0.03 -0.09 0.17 -0.04 2.12 2.18 1r7sC1 VAL 6 HG13 0.01 0.05 -0.15 -0.04 0.97 0.84 1r7sC1 VAL 6 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 1r7sC1 SER 7 H 0.04 0.79 0.23 -0.55 8.46 8.97 1r7sC1 SER 7 HA 0.06 0.13 0.59 -0.75 4.49 4.51 1r7sC1 SER 7 HB2 0.05 0.02 0.10 -0.04 3.95 4.08 1r7sC1 SER 7 HB3 0.03 0.12 0.08 -0.04 3.93 4.13 1r7sC1 HIS 8 H 0.16 0.22 0.12 -0.55 8.41 8.36 1r7sC1 HIS 8 HA 0.04 0.12 0.40 -0.75 4.63 4.44 1r7sC1 HIS 8 HB2 0.04 0.11 -0.08 -0.04 3.26 3.29 1r7sC1 HIS 8 HB3 0.03 -0.05 0.07 -0.04 3.20 3.20 1r7sC1 HIS 8 HD2 0.06 -0.00 0.07 -0.04 6.97 7.06 1r7sC1 HIS 8 HE1 0.02 0.01 -0.02 -0.04 7.75 7.73 1r7sC1 ASP 9 H 0.06 0.02 -0.27 -0.55 8.40 7.67 1r7sC1 ASP 9 HA -0.12 0.18 0.55 -0.75 4.63 4.48 1r7sC1 ASP 9 HB2 0.01 0.05 0.14 -0.04 2.71 2.86 1r7sC1 ASP 9 HB3 0.06 0.00 0.06 -0.04 2.70 2.78 1r7sC1 GLY 10 H -0.03 0.59 -0.53 -0.55 8.43 7.92 1r7sC1 GLY 10 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 1r7sC1 GLY 10 HA3 -0.02 0.13 0.57 -0.51 4.01 4.17 1r7sC1 THR 11 H 0.01 -0.04 -0.27 -0.55 8.28 7.43 1r7sC1 THR 11 HA 0.01 0.09 0.44 -0.75 4.39 4.17 1r7sC1 THR 11 HB 0.02 -0.12 0.06 -0.04 4.32 4.24 1r7sC1 THR 11 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 1r7sC1 ARG 12 H 0.01 0.16 0.23 -0.55 8.46 8.31 1r7sC1 ARG 12 HA 0.03 0.30 1.10 -0.75 4.34 5.01 1r7sC1 ARG 12 HB2 0.01 -0.04 0.07 -0.04 1.90 1.91 1r7sC1 ARG 12 HB3 0.01 -0.00 -0.05 -0.04 1.80 1.72 1r7sC1 ARG 12 HG2 0.01 0.00 -0.15 -0.04 1.67 1.49 1r7sC1 ARG 12 HG3 0.01 0.09 -0.00 -0.04 1.67 1.72 1r7sC1 ARG 12 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1r7sC1 ARG 12 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1r7sC1 ARG 13 H 0.07 0.67 0.35 -0.55 8.46 8.99 1r7sC1 ARG 13 HA 0.02 0.19 1.03 -0.75 4.34 4.82 1r7sC1 ARG 13 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.85 1r7sC1 ARG 13 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 1r7sC1 ARG 13 HG2 -0.07 -0.04 -0.15 -0.04 1.67 1.37 1r7sC1 ARG 13 HG3 0.06 0.02 -0.72 -0.04 1.67 0.99 1r7sC1 ARG 13 HD2 -0.03 0.08 -0.09 -0.04 3.22 3.13 1r7sC1 ARG 13 HD3 -0.02 -0.03 0.07 -0.04 3.22 3.20 1r7sC1 GLU 14 H 0.02 0.20 0.16 -0.55 8.60 8.43 1r7sC1 GLU 14 HA 0.05 0.36 1.25 -0.75 4.29 5.20 1r7sC1 GLU 14 HB2 0.00 -0.03 -0.05 -0.04 2.09 1.97 1r7sC1 GLU 14 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1r7sC1 GLU 14 HG2 0.01 0.04 -0.32 -0.04 2.34 2.02 1r7sC1 GLU 14 HG3 -0.01 0.00 -0.09 -0.04 2.34 2.20 1r7sC1 LEU 15 H 0.08 0.75 0.39 -0.55 8.37 9.04 1r7sC1 LEU 15 HA 0.03 0.19 0.96 -0.75 4.35 4.77 1r7sC1 LEU 15 HB2 0.17 -0.04 -0.07 -0.04 1.64 1.67 1r7sC1 LEU 15 HB3 0.05 0.04 -0.08 -0.04 1.64 1.61 1r7sC1 LEU 15 HG 0.11 -0.05 -0.31 -0.04 1.64 1.35 1r7sC1 LEU 15 HD13 -0.06 -0.00 -0.25 -0.04 0.93 0.57 1r7sC1 LEU 15 HD23 -0.04 0.06 -0.10 -0.04 0.89 0.77 1r7sC1 ASP 16 H 0.01 0.19 0.10 -0.55 8.40 8.15 1r7sC1 ASP 16 HA 0.00 0.20 0.68 -0.75 4.63 4.75 1r7sC1 ASP 16 HB2 0.00 -0.04 -0.02 -0.04 2.71 2.61 1r7sC1 ASP 16 HB3 0.00 -0.04 0.12 -0.04 2.70 2.75 1r7sC1 VAL 17 H 0.00 1.09 0.20 -0.55 8.24 8.98 1r7sC1 VAL 17 HA 0.01 0.04 0.92 -0.75 4.13 4.35 1r7sC1 VAL 17 HB -0.00 0.08 -0.01 -0.04 2.12 2.15 1r7sC1 VAL 17 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1r7sC1 VAL 17 HG23 0.06 -0.03 -0.27 -0.04 0.95 0.67 1r7sC1 ALA 18 H 0.00 0.07 0.10 -0.55 8.40 8.03 1r7sC1 ALA 18 HA 0.00 0.09 0.34 -0.75 4.34 4.02 1r7sC1 ALA 18 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1r7sC1 ASP 19 H 0.00 0.07 0.13 -0.55 8.40 8.06 1r7sC1 ASP 19 HA 0.00 0.13 0.29 -0.75 4.63 4.29 1r7sC1 ASP 19 HB2 0.00 -0.03 0.11 -0.04 2.71 2.74 1r7sC1 ASP 19 HB3 0.00 0.03 0.04 -0.04 2.70 2.74 1r7sC1 GLY 20 H 0.00 0.64 0.23 -0.55 8.43 8.75 1r7sC1 GLY 20 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 1r7sC1 GLY 20 HA3 0.00 0.12 0.60 -0.51 4.01 4.23 1r7sC1 VAL 21 H 0.00 0.50 -0.35 -0.55 8.24 7.84 1r7sC1 VAL 21 HA 0.00 0.07 0.70 -0.75 4.13 4.15 1r7sC1 VAL 21 HB 0.01 0.12 0.02 -0.04 2.12 2.23 1r7sC1 VAL 21 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 1r7sC1 VAL 21 HG23 0.00 0.01 -0.13 -0.04 0.95 0.80 1r7sC1 SER 22 H 0.01 0.10 0.17 -0.55 8.46 8.19 1r7sC1 SER 22 HA 0.01 0.31 0.55 -0.75 4.49 4.60 1r7sC1 SER 22 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 1r7sC1 SER 22 HB3 0.00 0.15 0.14 -0.04 3.93 4.18 1r7sC1 LEU 23 H 0.01 0.62 0.32 -0.55 8.37 8.78 1r7sC1 LEU 23 HA 0.10 0.10 0.38 -0.75 4.35 4.18 1r7sC1 LEU 23 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 1r7sC1 LEU 23 HB3 0.07 -0.02 0.00 -0.04 1.64 1.66 1r7sC1 LEU 23 HG -0.03 0.08 0.04 -0.04 1.64 1.69 1r7sC1 LEU 23 HD13 -0.19 -0.01 -0.11 -0.04 0.93 0.59 1r7sC1 LEU 23 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.68 1r7sC1 MET 24 H 0.03 0.25 -0.37 -0.55 8.47 7.83 1r7sC1 MET 24 HA 0.02 0.11 0.30 -0.75 4.52 4.19 1r7sC1 MET 24 HB2 -0.00 -0.15 -0.29 -0.04 2.15 1.67 1r7sC1 MET 24 HB3 -0.00 0.02 -0.06 -0.04 2.03 1.95 1r7sC1 MET 24 HG2 -0.03 0.06 -0.15 -0.04 2.63 2.47 1r7sC1 MET 24 HG3 -0.03 -0.22 -0.11 -0.04 2.56 2.16 1r7sC1 MET 24 HE3 -0.01 -0.02 -0.26 -0.04 2.10 1.76 1r7sC1 GLN 25 H 0.01 0.07 -0.24 -0.55 8.47 7.76 1r7sC1 GLN 25 HA -0.01 0.07 0.31 -0.75 4.36 3.98 1r7sC1 GLN 25 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1r7sC1 GLN 25 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 1r7sC1 GLN 25 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 1r7sC1 GLN 25 HG3 -0.00 0.03 -0.14 -0.04 2.39 2.24 1r7sC1 GLN 25 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.93 1r7sC1 GLN 25 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.65 1r7sC1 ALA 26 H 0.02 0.51 -0.26 -0.55 8.40 8.12 1r7sC1 ALA 26 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1r7sC1 ALA 26 HB3 0.07 0.02 -0.05 -0.04 1.41 1.41 1r7sC1 ALA 27 H -0.06 0.45 -0.32 -0.55 8.40 7.93 1r7sC1 ALA 27 HA -0.43 0.03 0.35 -0.75 4.34 3.54 1r7sC1 ALA 27 HB3 -0.36 0.02 0.05 -0.04 1.41 1.07 1r7sC1 VAL 28 H -0.07 0.57 -0.13 -0.55 8.24 8.06 1r7sC1 VAL 28 HA -0.04 0.07 0.35 -0.75 4.13 3.76 1r7sC1 VAL 28 HB -0.02 0.02 0.06 -0.04 2.12 2.13 1r7sC1 VAL 28 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 1r7sC1 VAL 28 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 1r7sC1 SER 29 H -0.05 0.51 -0.26 -0.55 8.46 8.11 1r7sC1 SER 29 HA -0.02 0.01 0.40 -0.75 4.49 4.13 1r7sC1 SER 29 HB2 -0.03 0.10 0.09 -0.04 3.95 4.07 1r7sC1 SER 29 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.82 1r7sC1 ASN 30 H -0.12 0.27 -0.59 -0.55 8.53 7.55 1r7sC1 ASN 30 HA -0.09 0.20 0.92 -0.75 4.76 5.03 1r7sC1 ASN 30 HB2 -0.15 0.13 0.08 -0.04 2.88 2.90 1r7sC1 ASN 30 HB3 -0.12 -0.07 0.13 -0.04 2.79 2.68 1r7sC1 ASN 30 HD21 -0.03 -0.07 -0.07 -0.04 7.03 6.82 1r7sC1 ASN 30 HD22 -0.06 0.49 0.05 -0.04 7.74 8.19 1r7sC1 GLY 31 H -0.17 0.31 -0.32 -0.55 8.43 7.70 1r7sC1 GLY 31 HA2 -0.71 0.02 0.23 -0.51 4.01 3.04 1r7sC1 GLY 31 HA3 -0.52 0.03 0.40 -0.51 4.01 3.41 1r7sC1 ILE 32 H -0.32 0.63 -0.16 -0.55 8.25 7.85 1r7sC1 ILE 32 HA -0.26 0.07 0.59 -0.75 4.18 3.82 1r7sC1 ILE 32 HB -0.38 -0.02 0.11 -0.04 1.89 1.57 1r7sC1 ILE 32 HG12 -0.25 0.02 -0.09 -0.04 1.49 1.12 1r7sC1 ILE 32 HG13 -0.32 0.12 -0.20 -0.04 1.21 0.77 1r7sC1 ILE 32 HG23 -0.25 -0.04 -0.09 -0.04 0.93 0.51 1r7sC1 ILE 32 HD13 -0.68 -0.02 -0.10 -0.04 0.88 0.04 1r7sC1 TYR 33 H -0.23 0.34 -0.07 -0.55 8.29 7.78 1r7sC1 TYR 33 HA -0.03 0.20 0.21 -0.75 4.56 4.18 1r7sC1 TYR 33 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.04 1r7sC1 TYR 33 HB3 0.01 -0.02 0.05 -0.04 2.98 2.98 1r7sC1 TYR 33 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1r7sC1 TYR 33 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1r7sC1 ASP 34 H 0.02 0.06 -0.45 -0.55 8.40 7.47 1r7sC1 ASP 34 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1r7sC1 ASP 34 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 1r7sC1 ASP 34 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 1r7sC1 ILE 35 H -0.03 0.50 -0.40 -0.55 8.25 7.77 1r7sC1 ILE 35 HA -0.07 0.08 0.67 -0.75 4.18 4.11 1r7sC1 ILE 35 HB -0.10 0.15 0.04 -0.04 1.89 1.94 1r7sC1 ILE 35 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.30 1r7sC1 ILE 35 HG13 -0.03 0.00 -0.34 -0.04 1.21 0.80 1r7sC1 ILE 35 HG23 -0.05 -0.05 -0.16 -0.04 0.93 0.63 1r7sC1 ILE 35 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1r7sC1 VAL 36 H -0.14 0.40 0.16 -0.55 8.24 8.11 1r7sC1 VAL 36 HA -0.00 0.29 0.75 -0.75 4.13 4.41 1r7sC1 VAL 36 HB -0.42 -0.12 0.17 -0.04 2.12 1.71 1r7sC1 VAL 36 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1r7sC1 VAL 36 HG23 -0.20 0.03 -0.07 -0.04 0.95 0.68 1r7sC1 GLY 37 H -0.15 0.30 -0.11 -0.55 8.43 7.93 1r7sC1 GLY 37 HA2 -0.07 -0.21 0.11 -0.51 4.01 3.32 1r7sC1 GLY 37 HA3 -0.04 0.19 0.21 -0.51 4.01 3.86 1r7sC1 ASP 38 H -0.16 0.03 -0.20 -0.55 8.40 7.53 1r7sC1 ASP 38 HA 0.06 0.23 0.16 -0.75 4.63 4.33 1r7sC1 ASP 38 HB2 0.00 0.04 0.02 -0.04 2.71 2.73 1r7sC1 ASP 38 HB3 -0.04 -0.12 0.04 -0.04 2.70 2.54 1r7sC1 CYS 39 H -0.02 -0.15 -0.22 -0.55 8.50 7.56 1r7sC1 CYS 39 HA 0.03 0.29 0.40 -0.75 4.58 4.54 1r7sC1 CYS 39 HB2 0.01 0.19 0.02 -0.04 2.97 3.15 1r7sC1 CYS 39 HB3 0.01 0.07 -0.14 -0.04 2.97 2.86 1r7sC1 GLY 40 H -0.00 0.47 -0.39 -0.55 8.43 7.96 1r7sC1 GLY 40 HA2 0.01 0.12 0.28 -0.51 4.01 3.91 1r7sC1 GLY 40 HA3 0.01 0.22 0.58 -0.51 4.01 4.31 1r7sC1 GLY 41 H -0.01 -0.19 -0.32 -0.55 8.43 7.37 1r7sC1 GLY 41 HA2 -0.01 -0.19 0.22 -0.51 4.01 3.52 1r7sC1 GLY 41 HA3 -0.00 0.30 0.57 -0.51 4.01 4.37 1r7sC1 SER 42 H -0.01 -0.02 -0.15 -0.55 8.46 7.74 1r7sC1 SER 42 HA -0.00 0.33 0.76 -0.75 4.49 4.83 1r7sC1 SER 42 HB2 0.00 0.07 0.08 -0.04 3.95 4.05 1r7sC1 SER 42 HB3 0.00 0.12 -0.10 -0.04 3.93 3.91 1r7sC1 ALA 43 H -0.01 -0.05 -0.33 -0.55 8.40 7.46 1r7sC1 ALA 43 HA -0.02 -0.15 0.24 -0.75 4.34 3.66 1r7sC1 ALA 43 HB3 -0.01 0.09 -0.06 -0.04 1.41 1.39 1r7sC1 SER 44 H -0.01 -0.18 -0.14 -0.55 8.46 7.58 1r7sC1 SER 44 HA -0.00 0.36 0.84 -0.75 4.49 4.93 1r7sC1 SER 44 HB2 0.00 -0.10 -0.06 -0.04 3.95 3.75 1r7sC1 SER 44 HB3 0.01 0.09 0.11 -0.04 3.93 4.09 1r7sC1 CYS 45 H -0.03 -0.26 0.06 -0.55 8.50 7.72 1r7sC1 CYS 45 HA -0.01 0.45 0.91 -0.75 4.58 5.18 1r7sC1 CYS 45 HB2 -0.05 0.16 0.07 -0.04 2.97 3.11 1r7sC1 CYS 45 HB3 -0.00 0.13 -0.23 -0.04 2.97 2.83 1r7sC1 ALA 46 H -0.07 -0.16 0.08 -0.55 8.40 7.71 1r7sC1 ALA 46 HA -0.09 -0.10 0.28 -0.75 4.34 3.68 1r7sC1 ALA 46 HB3 -0.09 0.13 -0.07 -0.04 1.41 1.33 1r7sC1 THR 47 H -0.19 -0.11 -0.32 -0.55 8.28 7.12 1r7sC1 THR 47 HA -0.30 0.45 0.93 -0.75 4.39 4.72 1r7sC1 THR 47 HB -0.74 0.04 0.18 -0.04 4.32 3.75 1r7sC1 THR 47 HG23 -1.09 0.15 -0.11 -0.04 1.22 0.13 1r7sC1 CYS 48 H -0.10 0.07 -0.32 -0.55 8.50 7.61 1r7sC1 CYS 48 HA -0.08 0.28 0.83 -0.75 4.58 4.86 1r7sC1 CYS 48 HB2 -0.03 0.09 0.11 -0.04 2.97 3.09 1r7sC1 CYS 48 HB3 -0.06 -0.06 -0.06 -0.04 2.97 2.75 1r7sC1 HIS 49 H -0.01 0.17 -0.14 -0.55 8.41 7.89 1r7sC1 HIS 49 HA -0.12 0.17 0.63 -0.75 4.63 4.55 1r7sC1 HIS 49 HB2 -0.12 0.03 0.18 -0.04 3.26 3.30 1r7sC1 HIS 49 HB3 -0.16 0.04 0.22 -0.04 3.20 3.26 1r7sC1 HIS 49 HD2 -0.15 0.07 0.19 -0.04 6.97 7.04 1r7sC1 HIS 49 HE1 0.09 0.32 -0.20 -0.04 7.75 7.91 1r7sC1 VAL 50 H -0.04 0.56 0.50 -0.55 8.24 8.72 1r7sC1 VAL 50 HA -0.44 0.26 0.81 -0.75 4.13 4.01 1r7sC1 VAL 50 HB -0.09 0.05 0.03 -0.04 2.12 2.07 1r7sC1 VAL 50 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 1r7sC1 VAL 50 HG23 -0.04 -0.03 -0.18 -0.04 0.95 0.66 1r7sC1 TYR 51 H -0.13 0.69 0.30 -0.55 8.29 8.60 1r7sC1 TYR 51 HA -0.01 0.24 0.74 -0.75 4.56 4.77 1r7sC1 TYR 51 HB2 -0.03 -0.06 0.13 -0.04 3.06 3.05 1r7sC1 TYR 51 HB3 -0.01 -0.01 -0.07 -0.04 2.98 2.85 1r7sC1 TYR 51 HD2 -0.02 -0.02 -0.18 -0.04 7.15 6.88 1r7sC1 TYR 51 HE2 0.04 0.03 -0.06 -0.04 6.85 6.81 1r7sC1 VAL 52 H 0.10 0.69 0.19 -0.55 8.24 8.67 1r7sC1 VAL 52 HA 0.02 0.04 0.62 -0.75 4.13 4.06 1r7sC1 VAL 52 HB 0.07 0.03 0.10 -0.04 2.12 2.28 1r7sC1 VAL 52 HG13 0.09 0.06 -0.23 -0.04 0.97 0.84 1r7sC1 VAL 52 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 1r7sC1 ASN 53 H 0.05 0.63 0.39 -0.55 8.53 9.05 1r7sC1 ASN 53 HA 0.07 0.02 0.37 -0.75 4.76 4.47 1r7sC1 ASN 53 HB2 0.07 0.07 0.10 -0.04 2.88 3.08 1r7sC1 ASN 53 HB3 0.24 -0.02 0.21 -0.04 2.79 3.18 1r7sC1 ASN 53 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 1r7sC1 ASN 53 HD22 0.05 0.06 0.03 -0.04 7.74 7.84 1r7sC1 GLU 54 H 0.05 0.15 0.19 -0.55 8.60 8.44 1r7sC1 GLU 54 HA 0.03 0.10 0.38 -0.75 4.29 4.05 1r7sC1 GLU 54 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 1r7sC1 GLU 54 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 1r7sC1 GLU 54 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1r7sC1 GLU 54 HG3 0.03 -0.12 0.13 -0.04 2.34 2.34 1r7sC1 ALA 55 H 0.04 0.07 -0.30 -0.55 8.40 7.66 1r7sC1 ALA 55 HA -0.15 0.13 0.47 -0.75 4.34 4.03 1r7sC1 ALA 55 HB3 -0.27 0.01 0.05 -0.04 1.41 1.17 1r7sC1 PHE 56 H 0.14 0.53 -0.33 -0.55 8.34 8.13 1r7sC1 PHE 56 HA -0.01 0.25 0.93 -0.75 4.62 5.04 1r7sC1 PHE 56 HB2 -0.02 0.05 -0.01 -0.04 3.15 3.13 1r7sC1 PHE 56 HB3 -0.02 -0.00 0.04 -0.04 3.06 3.03 1r7sC1 PHE 56 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.15 1r7sC1 PHE 56 HE2 -0.02 0.07 -0.15 -0.04 7.38 7.24 1r7sC1 PHE 56 HZ -0.02 0.06 -0.26 -0.04 7.32 7.06 1r7sC1 THR 57 H 0.07 0.21 -0.10 -0.55 8.28 7.91 1r7sC1 THR 57 HA 0.07 0.05 0.33 -0.75 4.39 4.08 1r7sC1 THR 57 HB 0.04 0.05 0.12 -0.04 4.32 4.49 1r7sC1 THR 57 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.15 1r7sC1 ASP 58 H 0.01 0.13 -0.23 -0.55 8.40 7.75 1r7sC1 ASP 58 HA 0.02 0.26 0.81 -0.75 4.63 4.96 1r7sC1 ASP 58 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 1r7sC1 ASP 58 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 1r7sC1 LYS 59 H 0.04 0.46 -0.55 -0.55 8.42 7.81 1r7sC1 LYS 59 HA 0.01 0.11 0.71 -0.75 4.32 4.41 1r7sC1 LYS 59 HB2 0.14 0.06 0.03 -0.04 1.87 2.07 1r7sC1 LYS 59 HB3 0.06 -0.02 0.12 -0.04 1.79 1.91 1r7sC1 LYS 59 HG2 -0.06 -0.15 -0.07 -0.04 1.46 1.14 1r7sC1 LYS 59 HG3 -0.13 0.07 0.09 -0.04 1.46 1.46 1r7sC1 LYS 59 HD2 -0.02 0.06 -0.08 -0.04 1.69 1.60 1r7sC1 LYS 59 HD3 -0.07 -0.05 -0.15 -0.04 1.68 1.37 1r7sC1 LYS 59 HE2 -0.13 0.04 0.02 -0.04 2.99 2.88 1r7sC1 LYS 59 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 1r7sC1 VAL 60 H 0.04 0.22 -0.23 -0.55 8.24 7.73 1r7sC1 VAL 60 HA 0.03 0.18 0.88 -0.75 4.13 4.46 1r7sC1 VAL 60 HB 0.02 -0.01 0.07 -0.04 2.12 2.15 1r7sC1 VAL 60 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.82 1r7sC1 VAL 60 HG23 0.03 0.04 -0.10 -0.04 0.95 0.89 1r7sC1 PRO 61 HA 0.01 -0.00 0.46 -0.51 4.44 4.40 1r7sC1 PRO 61 HB2 0.01 0.04 0.08 -0.04 2.28 2.36 1r7sC1 PRO 61 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1r7sC1 PRO 61 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1r7sC1 PRO 61 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1r7sC1 PRO 61 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1r7sC1 PRO 61 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 1r7sC1 ALA 62 H 0.01 0.04 0.16 -0.55 8.40 8.06 1r7sC1 ALA 62 HA 0.01 0.09 0.42 -0.75 4.34 4.11 1r7sC1 ALA 62 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1r7sC1 ALA 63 H 0.01 0.13 0.17 -0.55 8.40 8.17 1r7sC1 ALA 63 HA 0.01 0.01 0.52 -0.75 4.34 4.13 1r7sC1 ALA 63 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1r7sC1 ASN 64 H 0.00 0.06 0.22 -0.55 8.53 8.27 1r7sC1 ASN 64 HA 0.00 0.24 0.59 -0.75 4.76 4.83 1r7sC1 ASN 64 HB2 0.00 -0.07 0.22 -0.04 2.88 2.98 1r7sC1 ASN 64 HB3 0.00 0.16 0.13 -0.04 2.79 3.04 1r7sC1 ASN 64 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1r7sC1 ASN 64 HD22 0.00 0.11 0.06 -0.04 7.74 7.87 1r7sC1 GLU 65 H 0.00 0.21 0.17 -0.55 8.60 8.44 1r7sC1 GLU 65 HA -0.00 0.13 0.44 -0.75 4.29 4.11 1r7sC1 GLU 65 HB2 0.00 -0.00 0.12 -0.04 2.09 2.16 1r7sC1 GLU 65 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 1r7sC1 GLU 65 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1r7sC1 GLU 65 HG3 0.00 -0.05 0.11 -0.04 2.34 2.36 1r7sC1 ARG 66 H -0.00 0.07 -0.16 -0.55 8.46 7.81 1r7sC1 ARG 66 HA -0.00 0.14 0.43 -0.75 4.34 4.15 1r7sC1 ARG 66 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 1r7sC1 ARG 66 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.75 1r7sC1 ARG 66 HG2 -0.01 0.09 -0.01 -0.04 1.67 1.71 1r7sC1 ARG 66 HG3 -0.00 -0.00 0.08 -0.04 1.67 1.70 1r7sC1 ARG 66 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 1r7sC1 ARG 66 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1r7sC1 GLU 67 H -0.00 0.08 -0.25 -0.55 8.60 7.88 1r7sC1 GLU 67 HA -0.01 0.00 0.44 -0.75 4.29 3.96 1r7sC1 GLU 67 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.15 1r7sC1 GLU 67 HB3 -0.00 0.12 0.13 -0.04 1.99 2.20 1r7sC1 GLU 67 HG2 -0.01 0.11 -0.27 -0.04 2.34 2.14 1r7sC1 GLU 67 HG3 -0.01 -0.13 0.06 -0.04 2.34 2.21 1r7sC1 ILE 68 H -0.00 0.52 -0.15 -0.55 8.25 8.06 1r7sC1 ILE 68 HA -0.01 0.03 0.37 -0.75 4.18 3.81 1r7sC1 ILE 68 HB -0.00 0.04 0.10 -0.04 1.89 1.99 1r7sC1 ILE 68 HG12 0.00 0.10 -0.10 -0.04 1.49 1.44 1r7sC1 ILE 68 HG13 0.00 0.01 -0.06 -0.04 1.21 1.12 1r7sC1 ILE 68 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.78 1r7sC1 ILE 68 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1r7sC1 GLY 69 H -0.01 0.49 -0.28 -0.55 8.43 8.09 1r7sC1 GLY 69 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 1r7sC1 GLY 69 HA3 -0.01 0.06 0.28 -0.51 4.01 3.84 1r7sC1 MET 70 H -0.02 0.33 -0.29 -0.55 8.47 7.94 1r7sC1 MET 70 HA -0.02 0.14 0.51 -0.75 4.52 4.39 1r7sC1 MET 70 HB2 -0.03 0.06 0.12 -0.04 2.15 2.26 1r7sC1 MET 70 HB3 -0.05 -0.20 -0.13 -0.04 2.03 1.62 1r7sC1 MET 70 HG2 -0.02 0.27 -0.06 -0.04 2.63 2.79 1r7sC1 MET 70 HG3 -0.02 -0.36 -0.45 -0.04 2.56 1.68 1r7sC1 MET 70 HE3 -0.02 -0.04 -0.31 -0.04 2.10 1.69 1r7sC1 LEU 71 H -0.04 0.65 -0.01 -0.55 8.37 8.42 1r7sC1 LEU 71 HA -0.13 -0.07 0.30 -0.75 4.35 3.69 1r7sC1 LEU 71 HB2 -0.03 0.13 0.10 -0.04 1.64 1.80 1r7sC1 LEU 71 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.52 1r7sC1 LEU 71 HG -0.04 -0.06 -0.04 -0.04 1.64 1.46 1r7sC1 LEU 71 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 1r7sC1 LEU 71 HD23 -0.09 -0.05 -0.22 -0.04 0.89 0.49 1r7sC1 GLU 72 H -0.03 0.31 -0.57 -0.55 8.60 7.76 1r7sC1 GLU 72 HA -0.02 0.01 0.36 -0.75 4.29 3.87 1r7sC1 GLU 72 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 1r7sC1 GLU 72 HB3 -0.02 0.20 0.05 -0.04 1.99 2.18 1r7sC1 GLU 72 HG2 -0.01 0.02 -0.19 -0.04 2.34 2.13 1r7sC1 GLU 72 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1r7sC1 GLY 73 H -0.04 0.40 -0.47 -0.55 8.43 7.77 1r7sC1 GLY 73 HA2 -0.02 0.14 0.62 -0.51 4.01 4.24 1r7sC1 GLY 73 HA3 -0.02 -0.08 0.27 -0.51 4.01 3.67 1r7sC1 VAL 74 H -0.12 0.41 -0.25 -0.55 8.24 7.73 1r7sC1 VAL 74 HA -0.12 0.01 0.49 -0.75 4.13 3.76 1r7sC1 VAL 74 HB -0.31 -0.12 0.07 -0.04 2.12 1.72 1r7sC1 VAL 74 HG13 -0.62 -0.01 0.11 -0.04 0.97 0.41 1r7sC1 VAL 74 HG23 -0.21 0.11 -0.06 -0.04 0.95 0.75 1r7sC1 THR 75 H -0.01 0.08 0.17 -0.55 8.28 7.97 1r7sC1 THR 75 HA 0.03 0.20 0.74 -0.75 4.39 4.60 1r7sC1 THR 75 HB 0.06 -0.04 -0.04 -0.04 4.32 4.25 1r7sC1 THR 75 HG23 0.07 -0.05 -0.01 -0.04 1.22 1.18 1r7sC1 ALA 76 H 0.11 0.01 -0.05 -0.55 8.40 7.92 1r7sC1 ALA 76 HA 0.07 0.10 0.61 -0.75 4.34 4.37 1r7sC1 ALA 76 HB3 0.13 -0.02 0.10 -0.04 1.41 1.58 1r7sC1 GLU 77 H 0.15 0.02 0.07 -0.55 8.60 8.30 1r7sC1 GLU 77 HA 0.10 0.09 0.35 -0.75 4.29 4.08 1r7sC1 GLU 77 HB2 0.08 -0.01 0.10 -0.04 2.09 2.21 1r7sC1 GLU 77 HB3 0.12 -0.07 0.07 -0.04 1.99 2.06 1r7sC1 GLU 77 HG2 0.07 0.16 -0.36 -0.04 2.34 2.17 1r7sC1 GLU 77 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 1r7sC1 LEU 78 H 0.09 0.16 0.16 -0.55 8.37 8.23 1r7sC1 LEU 78 HA 0.22 0.03 0.62 -0.75 4.35 4.47 1r7sC1 LEU 78 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 1r7sC1 LEU 78 HB3 0.05 -0.05 0.16 -0.04 1.64 1.76 1r7sC1 LEU 78 HG 0.05 -0.03 -0.21 -0.04 1.64 1.42 1r7sC1 LEU 78 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1r7sC1 LEU 78 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1r7sC1 LYS 79 H 0.32 0.13 0.19 -0.55 8.42 8.50 1r7sC1 LYS 79 HA 0.04 0.27 0.90 -0.75 4.32 4.78 1r7sC1 LYS 79 HB2 0.04 -0.08 -0.02 -0.04 1.87 1.77 1r7sC1 LYS 79 HB3 -0.08 0.00 0.08 -0.04 1.79 1.75 1r7sC1 LYS 79 HG2 -0.08 0.08 -0.28 -0.04 1.46 1.15 1r7sC1 LYS 79 HG3 -0.03 0.16 -0.38 -0.04 1.46 1.17 1r7sC1 LYS 79 HD2 -1.19 -0.04 -0.08 -0.04 1.69 0.34 1r7sC1 LYS 79 HD3 -0.33 -0.00 -0.05 -0.04 1.68 1.26 1r7sC1 LYS 79 HE2 -0.20 0.01 -0.07 -0.04 2.99 2.69 1r7sC1 LYS 79 HE3 -0.49 0.00 -0.07 -0.04 2.99 2.40 1r7sC1 PRO 80 HA 0.04 0.12 0.42 -0.51 4.44 4.51 1r7sC1 PRO 80 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 1r7sC1 PRO 80 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1r7sC1 PRO 80 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1r7sC1 PRO 80 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1r7sC1 PRO 80 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1r7sC1 PRO 80 HD3 0.01 0.18 0.18 -0.04 3.65 3.97 1r7sC1 ASN 81 H 0.07 0.02 -0.34 -0.55 8.53 7.73 1r7sC1 ASN 81 HA 0.07 0.26 0.87 -0.75 4.76 5.22 1r7sC1 ASN 81 HB2 0.09 0.13 0.20 -0.04 2.88 3.25 1r7sC1 ASN 81 HB3 0.05 -0.02 0.01 -0.04 2.79 2.79 1r7sC1 ASN 81 HD21 0.02 -0.04 -0.16 -0.04 7.03 6.81 1r7sC1 ASN 81 HD22 0.07 0.38 -0.19 -0.04 7.74 7.96 1r7sC1 SER 82 H 0.18 0.55 -0.19 -0.55 8.46 8.46 1r7sC1 SER 82 HA 0.26 0.21 0.69 -0.75 4.49 4.90 1r7sC1 SER 82 HB2 0.18 0.11 0.17 -0.04 3.95 4.36 1r7sC1 SER 82 HB3 0.30 -0.02 0.04 -0.04 3.93 4.21 1r7sC1 ARG 83 H 0.11 0.61 0.48 -0.55 8.46 9.10 1r7sC1 ARG 83 HA 0.04 0.14 0.69 -0.75 4.34 4.46 1r7sC1 ARG 83 HB2 0.03 -0.04 -0.11 -0.04 1.90 1.74 1r7sC1 ARG 83 HB3 0.02 -0.04 -0.08 -0.04 1.80 1.66 1r7sC1 ARG 83 HG2 0.06 0.10 -0.45 -0.04 1.67 1.33 1r7sC1 ARG 83 HG3 0.03 0.02 -0.11 -0.04 1.67 1.57 1r7sC1 ARG 83 HD2 0.04 0.17 0.15 -0.04 3.22 3.53 1r7sC1 ARG 83 HD3 0.03 0.04 -0.02 -0.04 3.22 3.24 1r7sC1 LEU 84 H 0.01 0.22 0.10 -0.55 8.37 8.16 1r7sC1 LEU 84 HA 0.00 0.13 0.60 -0.75 4.35 4.33 1r7sC1 LEU 84 HB2 -0.01 0.05 0.19 -0.04 1.64 1.82 1r7sC1 LEU 84 HB3 -0.02 -0.19 0.04 -0.04 1.64 1.43 1r7sC1 LEU 84 HG -0.03 0.11 -0.06 -0.04 1.64 1.62 1r7sC1 LEU 84 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.83 1r7sC1 LEU 84 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1r7sC1 CYS 85 H -0.01 0.84 0.15 -0.55 8.50 8.93 1r7sC1 CYS 85 HA -0.00 0.18 0.42 -0.75 4.58 4.42 1r7sC1 CYS 85 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 1r7sC1 CYS 85 HB3 -0.00 0.11 -0.01 -0.04 2.97 3.03 1r7sC1 CYS 86 H -0.01 0.02 -0.44 -0.55 8.50 7.52 1r7sC1 CYS 86 HA 0.00 -0.01 0.56 -0.75 4.58 4.37 1r7sC1 CYS 86 HB2 -0.01 0.17 0.12 -0.04 2.97 3.21 1r7sC1 CYS 86 HB3 -0.02 -0.06 0.02 -0.04 2.97 2.87 1r7sC1 GLN 87 H -0.00 0.42 -0.29 -0.55 8.47 8.05 1r7sC1 GLN 87 HA -0.00 0.20 0.67 -0.75 4.36 4.48 1r7sC1 GLN 87 HB2 0.00 0.14 0.08 -0.04 2.15 2.33 1r7sC1 GLN 87 HB3 0.00 0.05 0.13 -0.04 2.02 2.15 1r7sC1 GLN 87 HG2 -0.01 -0.21 -0.07 -0.04 2.40 2.07 1r7sC1 GLN 87 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1r7sC1 GLN 87 HE21 -0.00 0.15 -0.22 -0.04 6.97 6.86 1r7sC1 GLN 87 HE22 -0.01 -0.24 -0.39 -0.04 7.69 7.02 1r7sC1 ILE 88 H -0.00 0.14 -0.42 -0.55 8.25 7.42 1r7sC1 ILE 88 HA 0.00 0.22 0.82 -0.75 4.18 4.47 1r7sC1 ILE 88 HB -0.01 -0.09 0.14 -0.04 1.89 1.88 1r7sC1 ILE 88 HG12 0.00 0.16 -0.14 -0.04 1.49 1.47 1r7sC1 ILE 88 HG13 0.00 -0.11 -0.21 -0.04 1.21 0.85 1r7sC1 ILE 88 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 1r7sC1 ILE 88 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1r7sC1 ILE 89 H 0.00 0.25 0.04 -0.55 8.25 7.99 1r7sC1 ILE 89 HA 0.00 0.06 0.38 -0.75 4.18 3.87 1r7sC1 ILE 89 HB 0.00 -0.00 0.04 -0.04 1.89 1.89 1r7sC1 ILE 89 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 1r7sC1 ILE 89 HG13 0.00 0.02 -0.06 -0.04 1.21 1.13 1r7sC1 ILE 89 HG23 0.00 0.05 -0.23 -0.04 0.93 0.71 1r7sC1 ILE 89 HD13 0.00 0.02 -0.28 -0.04 0.88 0.59 1r7sC1 MET 90 H -0.00 0.65 0.09 -0.55 8.47 8.66 1r7sC1 MET 90 HA -0.02 0.03 0.33 -0.75 4.52 4.11 1r7sC1 MET 90 HB2 -0.01 0.02 0.01 -0.04 2.15 2.13 1r7sC1 MET 90 HB3 -0.00 0.09 -0.04 -0.04 2.03 2.04 1r7sC1 MET 90 HG2 -0.02 0.15 -0.20 -0.04 2.63 2.52 1r7sC1 MET 90 HG3 -0.01 -0.04 -0.28 -0.04 2.56 2.18 1r7sC1 MET 90 HE3 -0.06 0.08 -0.40 -0.04 2.10 1.68 1r7sC1 THR 91 H -0.00 0.25 0.20 -0.55 8.28 8.17 1r7sC1 THR 91 HA 0.00 0.17 0.80 -0.75 4.39 4.61 1r7sC1 THR 91 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1r7sC1 THR 91 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 1r7sC1 PRO 92 HA 0.01 0.13 0.39 -0.51 4.44 4.46 1r7sC1 PRO 92 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1r7sC1 PRO 92 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1r7sC1 PRO 92 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 1r7sC1 PRO 92 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1r7sC1 PRO 92 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1r7sC1 PRO 92 HD3 0.00 0.15 0.25 -0.04 3.65 4.02 1r7sC1 GLU 93 H 0.02 0.10 -0.17 -0.55 8.60 8.00 1r7sC1 GLU 93 HA 0.03 0.08 0.41 -0.75 4.29 4.05 1r7sC1 GLU 93 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 1r7sC1 GLU 93 HB3 0.03 0.08 0.04 -0.04 1.99 2.09 1r7sC1 GLU 93 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1r7sC1 GLU 93 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 1r7sC1 LEU 94 H 0.02 0.35 -0.51 -0.55 8.37 7.68 1r7sC1 LEU 94 HA 0.14 0.20 0.70 -0.75 4.35 4.63 1r7sC1 LEU 94 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1r7sC1 LEU 94 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.63 1r7sC1 LEU 94 HG 0.04 -0.09 -0.07 -0.04 1.64 1.47 1r7sC1 LEU 94 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1r7sC1 LEU 94 HD23 0.12 0.09 -0.08 -0.04 0.89 0.97 1r7sC1 ASP 95 H 0.03 0.43 -0.33 -0.55 8.40 7.98 1r7sC1 ASP 95 HA -0.02 0.00 0.44 -0.75 4.63 4.29 1r7sC1 ASP 95 HB2 0.01 0.07 0.23 -0.04 2.71 2.98 1r7sC1 ASP 95 HB3 0.03 0.03 0.16 -0.04 2.70 2.88 1r7sC1 GLY 96 H -0.08 0.70 0.39 -0.55 8.43 8.89 1r7sC1 GLY 96 HA2 -0.06 -0.11 0.27 -0.51 4.01 3.61 1r7sC1 GLY 96 HA3 0.04 0.12 0.70 -0.51 4.01 4.36 1r7sC1 ILE 97 H -0.36 0.57 0.05 -0.55 8.25 7.96 1r7sC1 ILE 97 HA -2.79 -0.04 0.35 -0.75 4.18 0.95 1r7sC1 ILE 97 HB -0.56 0.12 0.13 -0.04 1.89 1.54 1r7sC1 ILE 97 HG12 -0.40 -0.05 -0.28 -0.04 1.49 0.71 1r7sC1 ILE 97 HG13 -0.72 -0.07 0.05 -0.04 1.21 0.43 1r7sC1 ILE 97 HG23 -0.29 -0.00 0.04 -0.04 0.93 0.64 1r7sC1 ILE 97 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.64 1r7sC1 VAL 98 H -0.68 0.11 0.25 -0.55 8.24 7.37 1r7sC1 VAL 98 HA -0.26 0.29 1.14 -0.75 4.13 4.55 1r7sC1 VAL 98 HB -0.02 -0.15 0.15 -0.04 2.12 2.05 1r7sC1 VAL 98 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1r7sC1 VAL 98 HG23 -0.07 0.06 -0.06 -0.04 0.95 0.84 1r7sC1 VAL 99 H -0.21 0.78 0.41 -0.55 8.24 8.66 1r7sC1 VAL 99 HA -0.05 0.17 1.02 -0.75 4.13 4.51 1r7sC1 VAL 99 HB -0.07 -0.02 -0.05 -0.04 2.12 1.94 1r7sC1 VAL 99 HG13 -0.17 -0.02 -0.25 -0.04 0.97 0.50 1r7sC1 VAL 99 HG23 -0.23 0.01 -0.10 -0.04 0.95 0.59 1r7sC1 ASP 100 H 0.05 0.66 0.34 -0.55 8.40 8.90 1r7sC1 ASP 100 HA 0.05 0.26 1.08 -0.75 4.63 5.26 1r7sC1 ASP 100 HB2 0.18 -0.04 0.13 -0.04 2.71 2.94 1r7sC1 ASP 100 HB3 0.15 0.06 -0.04 -0.04 2.70 2.84 1r7sC1 VAL 101 H 0.06 0.85 0.32 -0.55 8.24 8.92 1r7sC1 VAL 101 HA -0.13 0.19 0.93 -0.75 4.13 4.37 1r7sC1 VAL 101 HB 0.03 -0.16 0.06 -0.04 2.12 2.01 1r7sC1 VAL 101 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.79 1r7sC1 VAL 101 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.72 1r7sC1 PRO 102 HA 0.16 0.08 0.53 -0.51 4.44 4.69 1r7sC1 PRO 102 HB2 -0.02 -0.10 0.15 -0.04 2.28 2.27 1r7sC1 PRO 102 HB3 -0.15 0.04 0.09 -0.04 2.02 1.96 1r7sC1 PRO 102 HG2 -0.14 0.11 0.03 -0.04 2.03 2.00 1r7sC1 PRO 102 HG3 -0.42 -0.02 0.05 -0.04 2.03 1.60 1r7sC1 PRO 102 HD2 -0.26 0.25 0.30 -0.04 3.68 3.93 1r7sC1 PRO 102 HD3 -0.76 0.04 0.08 -0.04 3.65 2.97 1r7sC1 ASP 103 H -0.10 0.12 0.20 -0.55 8.40 8.06 1r7sC1 ASP 103 HA -0.05 0.10 0.56 -0.75 4.63 4.49 1r7sC1 ASP 103 HB2 -0.25 0.01 0.17 -0.04 2.71 2.60 1r7sC1 ASP 103 HB3 -1.08 -0.01 0.14 -0.04 2.70 1.71 1r7sC1 ARG 104 H -0.03 0.13 -0.26 -0.55 8.46 7.75 1r7sC1 ARG 104 HA 0.01 0.13 0.70 -0.75 4.34 4.43 1r7sC1 ARG 104 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 1r7sC1 ARG 104 HB3 0.01 0.06 -0.27 -0.04 1.80 1.57 1r7sC1 ARG 104 HG2 0.01 -0.17 -0.09 -0.04 1.67 1.38 1r7sC1 ARG 104 HG3 0.04 -0.02 -0.39 -0.04 1.67 1.26 1r7sC1 ARG 104 HD2 0.02 -0.04 -0.12 -0.04 3.22 3.03 1r7sC1 ARG 104 HD3 0.03 0.09 -0.21 -0.04 3.22 3.09 1r7sC1 GLN 105 H -0.01 -0.04 0.19 -0.55 8.47 8.06 1r7sC1 GLN 105 HA -0.10 0.17 0.95 -0.75 4.36 4.63 1r7sC1 GLN 105 HB2 -0.43 -0.00 0.07 -0.04 2.15 1.75 1r7sC1 GLN 105 HB3 -0.45 -0.18 0.16 -0.04 2.02 1.52 1r7sC1 GLN 105 HG2 -0.10 0.08 -0.29 -0.04 2.40 2.05 1r7sC1 GLN 105 HG3 -0.17 -0.11 -0.07 -0.04 2.39 2.00 1r7sC1 GLN 105 HE21 -0.10 0.31 0.02 -0.04 6.97 7.16 1r7sC1 GLN 105 HE22 -0.09 0.51 0.16 -0.04 7.69 8.23 1r7sC1 TRP 106 H 0.12 -0.10 0.11 -0.55 7.97 7.55 1r7sC1 TRP 106 HA 0.00 0.26 0.62 -0.75 4.62 4.75 1r7sC1 TRP 106 HB2 -0.00 0.01 0.11 -0.04 3.23 3.30 1r7sC1 TRP 106 HB3 -0.00 0.08 0.08 -0.04 3.23 3.34 1r7sC1 TRP 106 HD1 -0.00 0.03 0.03 -0.04 7.22 7.23 1r7sC1 TRP 106 HE1 -0.01 0.06 -0.01 -0.04 10.20 10.20 1r7sC1 TRP 106 HE3 -0.00 0.07 0.04 -0.04 7.59 7.66 1r7sC1 TRP 106 HZ2 -0.00 0.03 -0.02 -0.04 7.44 7.40 1r7sC1 TRP 106 HZ3 -0.00 0.05 0.00 -0.04 7.13 7.14 1r7sC1 TRP 106 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.11