============================================================================= 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 6 0.840 56.590 -12.350 12.790 -99.200 -91.000 TYR 28 0.840 60.877 -10.373 23.638 -99.200 -91.000 TYR 42 0.840 56.192 -15.410 8.691 -99.200 -91.000 TYR 48 0.840 48.324 -16.655 13.456 -99.200 -91.000 HIS 60 0.900 35.770 -0.707 8.099 -99.200 -91.000 TRP 61 1.040 30.367 -7.414 9.277 -99.200 -91.000 TRP6 61 1.020 28.822 -5.881 8.363 -99.200 -91.000 PHE 64 1.000 27.683 -16.314 7.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7hA1 MET 1 HA 0.02 -0.09 0.20 -0.75 4.52 3.89 1r7hA1 MET 1 HB2 0.01 -0.02 0.04 -0.04 2.15 2.15 1r7hA1 MET 1 HB3 0.02 -0.01 0.09 -0.04 2.03 2.09 1r7hA1 MET 1 HG2 0.02 0.02 -0.32 -0.04 2.63 2.31 1r7hA1 MET 1 HG3 0.02 -0.01 -0.06 -0.04 2.56 2.47 1r7hA1 MET 1 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 1r7hA1 SER 2 H 0.02 0.09 0.07 -0.55 8.46 8.09 1r7hA1 SER 2 HA 0.02 0.15 0.70 -0.75 4.49 4.60 1r7hA1 SER 2 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 1r7hA1 SER 2 HB3 0.01 -0.04 -0.05 -0.04 3.93 3.82 1r7hA1 ILE 3 H 0.04 0.32 0.22 -0.55 8.25 8.28 1r7hA1 ILE 3 HA 0.04 0.14 0.83 -0.75 4.18 4.44 1r7hA1 ILE 3 HB 0.10 0.04 0.17 -0.04 1.89 2.16 1r7hA1 ILE 3 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 1r7hA1 ILE 3 HG13 0.04 0.05 -0.16 -0.04 1.21 1.10 1r7hA1 ILE 3 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 1r7hA1 ILE 3 HD13 0.05 0.04 -0.08 -0.04 0.88 0.85 1r7hA1 THR 4 H 0.03 0.26 0.06 -0.55 8.28 8.08 1r7hA1 THR 4 HA -0.06 0.21 0.93 -0.75 4.39 4.72 1r7hA1 THR 4 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 1r7hA1 THR 4 HG23 -0.52 0.01 -0.14 -0.04 1.22 0.53 1r7hA1 LEU 5 H -0.03 0.32 -0.02 -0.55 8.37 8.09 1r7hA1 LEU 5 HA -0.03 0.16 0.77 -0.75 4.35 4.49 1r7hA1 LEU 5 HB2 -0.15 0.04 -0.09 -0.04 1.64 1.41 1r7hA1 LEU 5 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1r7hA1 LEU 5 HG -0.03 -0.07 -0.38 -0.04 1.64 1.11 1r7hA1 LEU 5 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.77 1r7hA1 LEU 5 HD23 -0.16 0.01 -0.12 -0.04 0.89 0.58 1r7hA1 TYR 6 H 0.18 0.26 0.10 -0.55 8.29 8.28 1r7hA1 TYR 6 HA 0.02 0.17 0.88 -0.75 4.56 4.87 1r7hA1 TYR 6 HB2 0.01 0.00 0.21 -0.04 3.06 3.24 1r7hA1 TYR 6 HB3 0.04 0.02 0.08 -0.04 2.98 3.08 1r7hA1 TYR 6 HD2 0.05 0.02 0.02 -0.04 7.15 7.20 1r7hA1 TYR 6 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1r7hA1 THR 7 H 0.05 0.38 0.16 -0.55 8.28 8.32 1r7hA1 THR 7 HA 0.03 0.20 0.68 -0.75 4.39 4.54 1r7hA1 THR 7 HB 0.01 0.05 -0.17 -0.04 4.32 4.17 1r7hA1 THR 7 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.92 1r7hA1 LYS 8 H 0.02 0.29 0.15 -0.55 8.42 8.33 1r7hA1 LYS 8 HA 0.02 -0.04 0.62 -0.75 4.32 4.18 1r7hA1 LYS 8 HB2 0.03 0.12 -0.22 -0.04 1.87 1.75 1r7hA1 LYS 8 HB3 0.01 -0.06 -0.10 -0.04 1.79 1.61 1r7hA1 LYS 8 HG2 0.01 0.32 -0.10 -0.04 1.46 1.65 1r7hA1 LYS 8 HG3 0.02 -0.08 0.07 -0.04 1.46 1.43 1r7hA1 LYS 8 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1r7hA1 LYS 8 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 1r7hA1 LYS 8 HE2 0.01 -0.12 -0.10 -0.04 2.99 2.74 1r7hA1 LYS 8 HE3 0.00 0.14 -0.11 -0.04 2.99 2.99 1r7hA1 PRO 9 HA 0.01 0.04 0.63 -0.51 4.44 4.60 1r7hA1 PRO 9 HB2 0.01 0.09 -0.00 -0.04 2.28 2.33 1r7hA1 PRO 9 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1r7hA1 PRO 9 HG2 0.01 0.10 0.05 -0.04 2.03 2.15 1r7hA1 PRO 9 HG3 0.01 0.05 0.05 -0.04 2.03 2.11 1r7hA1 PRO 9 HD2 0.01 0.14 0.22 -0.04 3.68 4.02 1r7hA1 PRO 9 HD3 0.02 0.02 0.14 -0.04 3.65 3.79 1r7hA1 ALA 10 H 0.01 0.11 0.16 -0.55 8.40 8.12 1r7hA1 ALA 10 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1r7hA1 ALA 10 HB3 0.00 0.06 0.02 -0.04 1.41 1.45 1r7hA1 CYS 11 H 0.00 0.11 -0.13 -0.55 8.50 7.94 1r7hA1 CYS 11 HA 0.00 0.18 0.86 -0.75 4.58 4.87 1r7hA1 CYS 11 HB2 0.00 0.20 -0.28 -0.04 2.97 2.85 1r7hA1 CYS 11 HB3 0.00 0.16 0.10 -0.04 2.97 3.18 1r7hA1 VAL 12 H -0.00 0.29 0.15 -0.55 8.24 8.13 1r7hA1 VAL 12 HA -0.00 0.08 0.36 -0.75 4.13 3.82 1r7hA1 VAL 12 HB -0.00 0.03 0.11 -0.04 2.12 2.21 1r7hA1 VAL 12 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 1r7hA1 VAL 12 HG23 0.00 0.03 0.01 -0.04 0.95 0.96 1r7hA1 GLN 13 H -0.01 0.14 -0.03 -0.55 8.47 8.03 1r7hA1 GLN 13 HA -0.01 0.12 0.56 -0.75 4.36 4.27 1r7hA1 GLN 13 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1r7hA1 GLN 13 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 1r7hA1 GLN 13 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 1r7hA1 GLN 13 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.28 1r7hA1 GLN 13 HE21 0.00 0.05 0.00 -0.04 6.97 6.99 1r7hA1 GLN 13 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1r7hA1 CYS 14 H -0.01 0.12 -0.44 -0.55 8.50 7.62 1r7hA1 CYS 14 HA -0.03 0.15 0.58 -0.75 4.58 4.52 1r7hA1 CYS 14 HB2 -0.00 0.19 0.15 -0.04 2.97 3.27 1r7hA1 CYS 14 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.91 1r7hA1 THR 15 H -0.01 0.36 -0.01 -0.55 8.28 8.07 1r7hA1 THR 15 HA -0.00 0.05 0.51 -0.75 4.39 4.20 1r7hA1 THR 15 HB -0.00 0.11 0.17 -0.04 4.32 4.56 1r7hA1 THR 15 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 1r7hA1 ALA 16 H -0.01 0.47 -0.12 -0.55 8.40 8.18 1r7hA1 ALA 16 HA -0.01 0.06 0.49 -0.75 4.34 4.11 1r7hA1 ALA 16 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1r7hA1 THR 17 H -0.04 0.26 -0.50 -0.55 8.28 7.46 1r7hA1 THR 17 HA -0.07 0.07 0.47 -0.75 4.39 4.11 1r7hA1 THR 17 HB -0.09 0.12 0.14 -0.04 4.32 4.45 1r7hA1 THR 17 HG23 -0.13 -0.01 -0.06 -0.04 1.22 0.97 1r7hA1 LYS 18 H -0.06 0.36 -0.19 -0.55 8.42 7.97 1r7hA1 LYS 18 HA -0.27 0.06 0.45 -0.75 4.32 3.81 1r7hA1 LYS 18 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 1r7hA1 LYS 18 HB3 0.09 -0.01 -0.01 -0.04 1.79 1.81 1r7hA1 LYS 18 HG2 0.09 -0.02 -0.00 -0.04 1.46 1.48 1r7hA1 LYS 18 HG3 -0.06 0.09 0.02 -0.04 1.46 1.46 1r7hA1 LYS 18 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1r7hA1 LYS 18 HD3 0.08 0.00 -0.02 -0.04 1.68 1.70 1r7hA1 LYS 18 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 1r7hA1 LYS 18 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 1r7hA1 LYS 19 H -0.02 0.44 -0.19 -0.55 8.42 8.10 1r7hA1 LYS 19 HA 0.02 0.05 0.48 -0.75 4.32 4.12 1r7hA1 LYS 19 HB2 -0.01 0.10 0.13 -0.04 1.87 2.05 1r7hA1 LYS 19 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 1r7hA1 LYS 19 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1r7hA1 LYS 19 HG3 0.01 0.08 0.07 -0.04 1.46 1.58 1r7hA1 LYS 19 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1r7hA1 LYS 19 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1r7hA1 LYS 19 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1r7hA1 LYS 19 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1r7hA1 ALA 20 H -0.03 0.36 -0.28 -0.55 8.40 7.89 1r7hA1 ALA 20 HA -0.01 0.06 0.49 -0.75 4.34 4.12 1r7hA1 ALA 20 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1r7hA1 LEU 21 H -0.07 0.31 -0.35 -0.55 8.37 7.72 1r7hA1 LEU 21 HA -0.02 0.08 0.55 -0.75 4.35 4.20 1r7hA1 LEU 21 HB2 -0.29 0.07 0.13 -0.04 1.64 1.51 1r7hA1 LEU 21 HB3 -0.03 0.05 -0.06 -0.04 1.64 1.56 1r7hA1 LEU 21 HG -0.18 0.07 -0.00 -0.04 1.64 1.50 1r7hA1 LEU 21 HD13 -0.60 -0.03 -0.14 -0.04 0.93 0.12 1r7hA1 LEU 21 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1r7hA1 ASP 22 H 0.06 0.38 -0.11 -0.55 8.40 8.19 1r7hA1 ASP 22 HA 0.10 0.12 0.53 -0.75 4.63 4.63 1r7hA1 ASP 22 HB2 0.06 0.05 0.14 -0.04 2.71 2.93 1r7hA1 ASP 22 HB3 0.05 -0.03 0.04 -0.04 2.70 2.73 1r7hA1 ARG 23 H 0.02 0.33 -0.28 -0.55 8.46 7.98 1r7hA1 ARG 23 HA 0.02 0.08 0.59 -0.75 4.34 4.27 1r7hA1 ARG 23 HB2 0.01 0.07 0.12 -0.04 1.90 2.05 1r7hA1 ARG 23 HB3 0.01 -0.03 0.03 -0.04 1.80 1.76 1r7hA1 ARG 23 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 1r7hA1 ARG 23 HG3 0.01 0.09 0.07 -0.04 1.67 1.81 1r7hA1 ARG 23 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1r7hA1 ARG 23 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.11 1r7hA1 ALA 24 H 0.02 0.18 -0.45 -0.55 8.40 7.60 1r7hA1 ALA 24 HA 0.01 0.10 0.67 -0.75 4.34 4.37 1r7hA1 ALA 24 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1r7hA1 GLY 25 H 0.03 0.16 -0.56 -0.55 8.43 7.52 1r7hA1 GLY 25 HA2 0.03 0.04 0.24 -0.51 4.01 3.81 1r7hA1 GLY 25 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 1r7hA1 LEU 26 H 0.06 0.42 -0.09 -0.55 8.37 8.21 1r7hA1 LEU 26 HA 0.05 0.09 0.64 -0.75 4.35 4.38 1r7hA1 LEU 26 HB2 0.08 -0.03 0.04 -0.04 1.64 1.69 1r7hA1 LEU 26 HB3 0.07 0.03 -0.06 -0.04 1.64 1.64 1r7hA1 LEU 26 HG 0.03 0.09 -0.24 -0.04 1.64 1.47 1r7hA1 LEU 26 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1r7hA1 LEU 26 HD23 0.02 0.00 -0.04 -0.04 0.89 0.84 1r7hA1 ALA 27 H 0.04 0.17 0.18 -0.55 8.40 8.25 1r7hA1 ALA 27 HA -0.03 0.09 0.76 -0.75 4.34 4.40 1r7hA1 ALA 27 HB3 -0.02 0.01 0.09 -0.04 1.41 1.46 1r7hA1 TYR 28 H -0.33 0.23 0.21 -0.55 8.29 7.85 1r7hA1 TYR 28 HA -0.03 0.23 0.74 -0.75 4.56 4.74 1r7hA1 TYR 28 HB2 -0.04 -0.08 -0.11 -0.04 3.06 2.79 1r7hA1 TYR 28 HB3 -0.02 0.07 -0.25 -0.04 2.98 2.74 1r7hA1 TYR 28 HD2 -0.03 0.05 -0.33 -0.04 7.15 6.80 1r7hA1 TYR 28 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.71 1r7hA1 ASN 29 H 0.06 0.51 0.26 -0.55 8.53 8.82 1r7hA1 ASN 29 HA -0.09 0.14 1.00 -0.75 4.76 5.05 1r7hA1 ASN 29 HB2 -0.06 0.03 0.05 -0.04 2.88 2.85 1r7hA1 ASN 29 HB3 -0.05 0.03 -0.02 -0.04 2.79 2.71 1r7hA1 ASN 29 HD21 -0.10 -0.03 -0.05 -0.04 7.03 6.81 1r7hA1 ASN 29 HD22 -0.09 0.04 -0.13 -0.04 7.74 7.51 1r7hA1 THR 30 H -0.03 0.15 0.13 -0.55 8.28 7.99 1r7hA1 THR 30 HA 0.02 0.20 0.59 -0.75 4.39 4.44 1r7hA1 THR 30 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1r7hA1 THR 30 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1r7hA1 VAL 31 H -0.09 0.52 0.27 -0.55 8.24 8.39 1r7hA1 VAL 31 HA -0.05 0.14 0.79 -0.75 4.13 4.25 1r7hA1 VAL 31 HB -0.33 -0.02 0.11 -0.04 2.12 1.84 1r7hA1 VAL 31 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1r7hA1 VAL 31 HG23 -0.24 0.05 -0.28 -0.04 0.95 0.44 1r7hA1 ASP 32 H 0.00 0.21 0.04 -0.55 8.40 8.10 1r7hA1 ASP 32 HA 0.03 0.10 0.47 -0.75 4.63 4.48 1r7hA1 ASP 32 HB2 0.01 0.06 0.04 -0.04 2.71 2.79 1r7hA1 ASP 32 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 1r7hA1 ILE 33 H 0.07 0.59 0.29 -0.55 8.25 8.65 1r7hA1 ILE 33 HA 0.08 0.06 0.44 -0.75 4.18 4.00 1r7hA1 ILE 33 HB 0.08 -0.03 0.02 -0.04 1.89 1.91 1r7hA1 ILE 33 HG12 0.06 0.14 0.19 -0.04 1.49 1.84 1r7hA1 ILE 33 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.98 1r7hA1 ILE 33 HG23 0.19 0.02 -0.06 -0.04 0.93 1.05 1r7hA1 ILE 33 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 1r7hA1 SER 34 H 0.03 0.05 -0.12 -0.55 8.46 7.87 1r7hA1 SER 34 HA 0.02 0.17 0.62 -0.75 4.49 4.55 1r7hA1 SER 34 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1r7hA1 SER 34 HB3 0.02 -0.00 0.13 -0.04 3.93 4.03 1r7hA1 LEU 35 H 0.02 0.14 -0.35 -0.55 8.37 7.64 1r7hA1 LEU 35 HA 0.01 0.20 0.77 -0.75 4.35 4.59 1r7hA1 LEU 35 HB2 0.01 0.08 0.03 -0.04 1.64 1.73 1r7hA1 LEU 35 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 1r7hA1 LEU 35 HG 0.01 -0.14 -0.11 -0.04 1.64 1.36 1r7hA1 LEU 35 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1r7hA1 LEU 35 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 1r7hA1 ASP 36 H 0.03 0.17 -0.14 -0.55 8.40 7.91 1r7hA1 ASP 36 HA 0.02 0.16 0.87 -0.75 4.63 4.92 1r7hA1 ASP 36 HB2 0.03 0.09 -0.04 -0.04 2.71 2.75 1r7hA1 ASP 36 HB3 0.06 -0.03 0.10 -0.04 2.70 2.79 1r7hA1 ASP 37 H 0.02 0.25 0.12 -0.55 8.40 8.24 1r7hA1 ASP 37 HA 0.03 0.18 0.43 -0.75 4.63 4.52 1r7hA1 ASP 37 HB2 0.02 -0.02 0.14 -0.04 2.71 2.80 1r7hA1 ASP 37 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 1r7hA1 GLU 38 H 0.03 0.11 -0.03 -0.55 8.60 8.17 1r7hA1 GLU 38 HA 0.05 0.12 0.45 -0.75 4.29 4.15 1r7hA1 GLU 38 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 1r7hA1 GLU 38 HB3 0.04 0.07 -0.07 -0.04 1.99 1.98 1r7hA1 GLU 38 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1r7hA1 GLU 38 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1r7hA1 ALA 39 H 0.07 0.07 -0.40 -0.55 8.40 7.59 1r7hA1 ALA 39 HA 0.13 0.09 0.53 -0.75 4.34 4.34 1r7hA1 ALA 39 HB3 0.18 0.05 -0.02 -0.04 1.41 1.58 1r7hA1 ARG 40 H 0.07 0.40 -0.11 -0.55 8.46 8.27 1r7hA1 ARG 40 HA 0.05 0.03 0.55 -0.75 4.34 4.21 1r7hA1 ARG 40 HB2 0.04 0.24 0.22 -0.04 1.90 2.36 1r7hA1 ARG 40 HB3 0.03 0.13 0.23 -0.04 1.80 2.15 1r7hA1 ARG 40 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 1r7hA1 ARG 40 HG3 0.02 0.02 0.01 -0.04 1.67 1.69 1r7hA1 ARG 40 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.06 1r7hA1 ARG 40 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1r7hA1 ASP 41 H 0.05 0.47 -0.14 -0.55 8.40 8.23 1r7hA1 ASP 41 HA 0.02 0.03 0.33 -0.75 4.63 4.26 1r7hA1 ASP 41 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 1r7hA1 ASP 41 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 1r7hA1 TYR 42 H 0.15 0.38 -0.23 -0.55 8.29 8.04 1r7hA1 TYR 42 HA -0.03 0.04 0.45 -0.75 4.56 4.26 1r7hA1 TYR 42 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 1r7hA1 TYR 42 HB3 -0.10 0.08 0.19 -0.04 2.98 3.10 1r7hA1 TYR 42 HD2 -0.34 0.01 -0.05 -0.04 7.15 6.72 1r7hA1 TYR 42 HE2 -0.13 0.01 -0.04 -0.04 6.85 6.65 1r7hA1 VAL 43 H 0.04 0.49 -0.16 -0.55 8.24 8.06 1r7hA1 VAL 43 HA -0.13 0.02 0.41 -0.75 4.13 3.68 1r7hA1 VAL 43 HB 0.00 0.20 0.17 -0.04 2.12 2.45 1r7hA1 VAL 43 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 1r7hA1 VAL 43 HG23 -0.16 0.01 0.07 -0.04 0.95 0.82 1r7hA1 MET 44 H -0.02 0.42 -0.29 -0.55 8.47 8.03 1r7hA1 MET 44 HA -0.01 -0.07 0.29 -0.75 4.52 3.97 1r7hA1 MET 44 HB2 -0.01 0.09 0.08 -0.04 2.15 2.26 1r7hA1 MET 44 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.93 1r7hA1 MET 44 HG2 0.01 -0.06 -0.05 -0.04 2.63 2.48 1r7hA1 MET 44 HG3 0.01 0.17 0.01 -0.04 2.56 2.71 1r7hA1 MET 44 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 1r7hA1 ALA 45 H -0.09 0.51 -0.18 -0.55 8.40 8.09 1r7hA1 ALA 45 HA -0.08 0.03 0.49 -0.75 4.34 4.03 1r7hA1 ALA 45 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1r7hA1 LEU 46 H -0.22 0.33 -0.29 -0.55 8.37 7.64 1r7hA1 LEU 46 HA -0.21 0.09 0.58 -0.75 4.35 4.06 1r7hA1 LEU 46 HB2 -0.13 0.08 0.09 -0.04 1.64 1.64 1r7hA1 LEU 46 HB3 -0.19 -0.04 0.13 -0.04 1.64 1.50 1r7hA1 LEU 46 HG -0.59 0.17 0.04 -0.04 1.64 1.22 1r7hA1 LEU 46 HD13 -0.46 -0.03 -0.03 -0.04 0.93 0.37 1r7hA1 LEU 46 HD23 -0.22 -0.01 -0.00 -0.04 0.89 0.62 1r7hA1 GLY 47 H -0.18 0.21 -0.51 -0.55 8.43 7.41 1r7hA1 GLY 47 HA2 -0.16 0.06 0.25 -0.51 4.01 3.65 1r7hA1 GLY 47 HA3 -0.30 0.14 0.61 -0.51 4.01 3.95 1r7hA1 TYR 48 H -0.10 0.36 0.04 -0.55 8.29 8.03 1r7hA1 TYR 48 HA -0.03 0.16 0.51 -0.75 4.56 4.45 1r7hA1 TYR 48 HB2 -0.06 0.11 0.02 -0.04 3.06 3.08 1r7hA1 TYR 48 HB3 -0.03 -0.07 0.13 -0.04 2.98 2.98 1r7hA1 TYR 48 HD2 -0.06 0.02 -0.03 -0.04 7.15 7.04 1r7hA1 TYR 48 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 1r7hA1 VAL 49 H -0.01 0.17 -0.41 -0.55 8.24 7.44 1r7hA1 VAL 49 HA 0.03 0.12 0.81 -0.75 4.13 4.35 1r7hA1 VAL 49 HB 0.00 -0.05 0.02 -0.04 2.12 2.05 1r7hA1 VAL 49 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1r7hA1 VAL 49 HG23 0.00 0.02 -0.13 -0.04 0.95 0.79 1r7hA1 GLN 50 H 0.03 0.14 0.01 -0.55 8.47 8.10 1r7hA1 GLN 50 HA 0.03 0.16 0.78 -0.75 4.36 4.57 1r7hA1 GLN 50 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 1r7hA1 GLN 50 HB3 0.05 -0.01 -0.02 -0.04 2.02 1.99 1r7hA1 GLN 50 HG2 0.05 0.04 -0.03 -0.04 2.40 2.41 1r7hA1 GLN 50 HG3 0.05 0.00 -0.10 -0.04 2.39 2.30 1r7hA1 GLN 50 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1r7hA1 GLN 50 HE22 0.03 0.04 -0.01 -0.04 7.69 7.71 1r7hA1 ALA 51 H 0.02 0.32 0.19 -0.55 8.40 8.39 1r7hA1 ALA 51 HA 0.02 0.07 0.62 -0.75 4.34 4.29 1r7hA1 ALA 51 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1r7hA1 PRO 52 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1r7hA1 PRO 52 HB2 0.00 0.08 -0.10 -0.04 2.28 2.22 1r7hA1 PRO 52 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1r7hA1 PRO 52 HG2 0.12 0.14 -0.15 -0.04 2.03 2.10 1r7hA1 PRO 52 HG3 0.11 0.02 -0.05 -0.04 2.03 2.06 1r7hA1 PRO 52 HD2 0.13 -0.08 0.09 -0.04 3.68 3.77 1r7hA1 PRO 52 HD3 0.08 0.12 0.15 -0.04 3.65 3.95 1r7hA1 VAL 53 H -0.03 0.19 0.16 -0.55 8.24 8.01 1r7hA1 VAL 53 HA -0.08 0.33 1.00 -0.75 4.13 4.63 1r7hA1 VAL 53 HB -0.03 -0.07 0.17 -0.04 2.12 2.15 1r7hA1 VAL 53 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1r7hA1 VAL 53 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 1r7hA1 VAL 54 H -0.56 0.43 0.18 -0.55 8.24 7.74 1r7hA1 VAL 54 HA -0.33 0.14 0.87 -0.75 4.13 4.06 1r7hA1 VAL 54 HB -2.14 -0.04 -0.03 -0.04 2.12 -0.13 1r7hA1 VAL 54 HG13 -0.43 0.00 -0.10 -0.04 0.97 0.40 1r7hA1 VAL 54 HG23 -0.21 0.01 -0.12 -0.04 0.95 0.59 1r7hA1 GLU 55 H -0.32 0.22 0.09 -0.55 8.60 8.04 1r7hA1 GLU 55 HA -0.57 0.33 0.86 -0.75 4.29 4.15 1r7hA1 GLU 55 HB2 -0.26 0.03 -0.15 -0.04 2.09 1.67 1r7hA1 GLU 55 HB3 -0.19 -0.05 0.09 -0.04 1.99 1.81 1r7hA1 GLU 55 HG2 -0.72 0.23 -0.14 -0.04 2.34 1.67 1r7hA1 GLU 55 HG3 -0.30 -0.01 -0.08 -0.04 2.34 1.91 1r7hA1 VAL 56 H -0.26 0.47 0.00 -0.55 8.24 7.90 1r7hA1 VAL 56 HA -0.10 0.14 0.88 -0.75 4.13 4.29 1r7hA1 VAL 56 HB 0.04 0.00 0.02 -0.04 2.12 2.14 1r7hA1 VAL 56 HG13 0.01 0.02 -0.02 -0.04 0.97 0.93 1r7hA1 VAL 56 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1r7hA1 ASP 57 H -0.06 0.18 0.08 -0.55 8.40 8.05 1r7hA1 ASP 57 HA -0.03 0.04 0.34 -0.75 4.63 4.22 1r7hA1 ASP 57 HB2 0.00 0.10 -0.16 -0.04 2.71 2.61 1r7hA1 ASP 57 HB3 -0.00 0.02 0.19 -0.04 2.70 2.87 1r7hA1 GLY 58 H -0.10 0.06 -0.31 -0.55 8.43 7.54 1r7hA1 GLY 58 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.75 1r7hA1 GLY 58 HA3 -0.00 0.13 0.61 -0.51 4.01 4.24 1r7hA1 GLU 59 H -0.02 0.34 -0.45 -0.55 8.60 7.93 1r7hA1 GLU 59 HA 0.07 0.02 0.54 -0.75 4.29 4.17 1r7hA1 GLU 59 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1r7hA1 GLU 59 HB3 0.07 0.05 0.05 -0.04 1.99 2.13 1r7hA1 GLU 59 HG2 0.23 0.00 0.02 -0.04 2.34 2.56 1r7hA1 GLU 59 HG3 0.12 -0.01 0.07 -0.04 2.34 2.48 1r7hA1 HIS 60 H 0.19 0.21 0.22 -0.55 8.41 8.49 1r7hA1 HIS 60 HA -0.13 0.27 0.93 -0.75 4.63 4.94 1r7hA1 HIS 60 HB2 0.03 -0.05 0.04 -0.04 3.26 3.24 1r7hA1 HIS 60 HB3 0.00 -0.01 -0.05 -0.04 3.20 3.11 1r7hA1 HIS 60 HD2 -0.12 0.08 -0.04 -0.04 6.97 6.84 1r7hA1 HIS 60 HE1 -0.03 -0.05 -0.06 -0.04 7.75 7.57 1r7hA1 TRP 61 H -0.25 0.54 0.32 -0.55 7.97 8.03 1r7hA1 TRP 61 HA 0.06 0.05 0.17 -0.75 4.62 4.15 1r7hA1 TRP 61 HB2 0.02 -0.00 0.20 -0.04 3.23 3.41 1r7hA1 TRP 61 HB3 0.02 0.12 0.16 -0.04 3.23 3.49 1r7hA1 TRP 61 HD1 0.01 0.21 -0.36 -0.04 7.22 7.04 1r7hA1 TRP 61 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.05 1r7hA1 TRP 61 HE3 0.00 0.05 -0.37 -0.04 7.59 7.22 1r7hA1 TRP 61 HZ2 -0.00 -0.00 -0.15 -0.04 7.44 7.24 1r7hA1 TRP 61 HZ3 -0.02 0.03 -0.19 -0.04 7.13 6.91 1r7hA1 TRP 61 HH2 -0.01 0.05 -0.20 -0.04 7.19 6.99 1r7hA1 SER 62 H 0.30 0.17 0.18 -0.55 8.46 8.56 1r7hA1 SER 62 HA 0.10 0.33 0.96 -0.75 4.49 5.12 1r7hA1 SER 62 HB2 0.07 0.05 -0.01 -0.04 3.95 4.02 1r7hA1 SER 62 HB3 0.06 -0.02 -0.07 -0.04 3.93 3.86 1r7hA1 GLY 63 H 0.12 0.32 -0.08 -0.55 8.43 8.25 1r7hA1 GLY 63 HA2 0.13 0.12 0.27 -0.51 4.01 4.03 1r7hA1 GLY 63 HA3 0.14 0.08 0.56 -0.51 4.01 4.29 1r7hA1 PHE 64 H 0.25 0.15 0.14 -0.55 8.34 8.32 1r7hA1 PHE 64 HA 0.13 0.08 0.68 -0.75 4.62 4.75 1r7hA1 PHE 64 HB2 0.05 0.04 0.11 -0.04 3.15 3.30 1r7hA1 PHE 64 HB3 0.04 0.01 0.21 -0.04 3.06 3.27 1r7hA1 PHE 64 HD2 0.05 0.01 -0.00 -0.04 7.28 7.30 1r7hA1 PHE 64 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 1r7hA1 PHE 64 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1r7hA1 ARG 65 H 0.03 0.23 -0.02 -0.55 8.46 8.14 1r7hA1 ARG 65 HA -0.39 0.22 0.87 -0.75 4.34 4.28 1r7hA1 ARG 65 HB2 -0.50 0.02 0.09 -0.04 1.90 1.46 1r7hA1 ARG 65 HB3 -0.50 -0.16 0.07 -0.04 1.80 1.16 1r7hA1 ARG 65 HG2 -0.09 0.13 -0.41 -0.04 1.67 1.25 1r7hA1 ARG 65 HG3 0.12 0.20 -0.37 -0.04 1.67 1.58 1r7hA1 ARG 65 HD2 -0.36 -0.05 -0.02 -0.04 3.22 2.75 1r7hA1 ARG 65 HD3 -0.25 -0.08 -0.00 -0.04 3.22 2.85 1r7hA1 PRO 66 HA -0.19 0.10 0.47 -0.51 4.44 4.31 1r7hA1 PRO 66 HB2 -0.13 0.06 -0.02 -0.04 2.28 2.16 1r7hA1 PRO 66 HB3 -0.17 0.06 0.06 -0.04 2.02 1.93 1r7hA1 PRO 66 HG2 -0.26 0.03 0.05 -0.04 2.03 1.80 1r7hA1 PRO 66 HG3 -0.35 0.10 0.03 -0.04 2.03 1.76 1r7hA1 PRO 66 HD2 -0.53 0.16 0.18 -0.04 3.68 3.45 1r7hA1 PRO 66 HD3 -1.85 0.18 -0.17 -0.04 3.65 1.76 1r7hA1 GLU 67 H -0.28 0.15 -0.20 -0.55 8.60 7.72 1r7hA1 GLU 67 HA -0.14 0.12 0.40 -0.75 4.29 3.92 1r7hA1 GLU 67 HB2 -0.21 0.05 -0.07 -0.04 2.09 1.81 1r7hA1 GLU 67 HB3 -0.14 0.06 0.05 -0.04 1.99 1.92 1r7hA1 GLU 67 HG2 -0.14 0.07 0.03 -0.04 2.34 2.25 1r7hA1 GLU 67 HG3 -0.18 -0.03 0.06 -0.04 2.34 2.15 1r7hA1 ARG 68 H -0.44 0.13 -0.21 -0.55 8.46 7.39 1r7hA1 ARG 68 HA -0.38 0.09 0.42 -0.75 4.34 3.72 1r7hA1 ARG 68 HB2 -1.37 0.11 0.04 -0.04 1.90 0.63 1r7hA1 ARG 68 HB3 -1.74 0.03 -0.05 -0.04 1.80 -0.00 1r7hA1 ARG 68 HG2 -0.52 -0.06 -0.04 -0.04 1.67 1.01 1r7hA1 ARG 68 HG3 -0.95 0.02 0.00 -0.04 1.67 0.70 1r7hA1 ARG 68 HD2 -1.05 0.02 -0.06 -0.04 3.22 2.09 1r7hA1 ARG 68 HD3 -0.41 0.00 -0.02 -0.04 3.22 2.74 1r7hA1 ILE 69 H -0.19 0.25 -0.30 -0.55 8.25 7.45 1r7hA1 ILE 69 HA 0.12 0.07 0.42 -0.75 4.18 4.04 1r7hA1 ILE 69 HB 0.01 0.07 0.11 -0.04 1.89 2.04 1r7hA1 ILE 69 HG12 0.29 -0.00 -0.02 -0.04 1.49 1.72 1r7hA1 ILE 69 HG13 0.18 0.06 0.02 -0.04 1.21 1.43 1r7hA1 ILE 69 HG23 0.09 0.00 -0.08 -0.04 0.93 0.90 1r7hA1 ILE 69 HD13 0.20 -0.03 -0.10 -0.04 0.88 0.91 1r7hA1 LYS 70 H -0.08 0.37 -0.24 -0.55 8.42 7.92 1r7hA1 LYS 70 HA -0.01 0.04 0.48 -0.75 4.32 4.08 1r7hA1 LYS 70 HB2 -0.07 0.19 0.15 -0.04 1.87 2.10 1r7hA1 LYS 70 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 1r7hA1 LYS 70 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 1r7hA1 LYS 70 HG3 -0.04 0.14 0.09 -0.04 1.46 1.61 1r7hA1 LYS 70 HD2 -0.05 0.00 0.02 -0.04 1.69 1.62 1r7hA1 LYS 70 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1r7hA1 LYS 70 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1r7hA1 LYS 70 HE3 -0.06 0.12 -0.20 -0.04 2.99 2.81 1r7hA1 GLN 71 H -0.09 0.28 -0.32 -0.55 8.47 7.79 1r7hA1 GLN 71 HA -0.03 0.01 0.43 -0.75 4.36 4.01 1r7hA1 GLN 71 HB2 -0.10 0.18 0.10 -0.04 2.15 2.28 1r7hA1 GLN 71 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.94 1r7hA1 GLN 71 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.28 1r7hA1 GLN 71 HG3 -0.10 0.16 0.07 -0.04 2.39 2.47 1r7hA1 GLN 71 HE21 -0.15 -0.03 -0.09 -0.04 6.97 6.65 1r7hA1 GLN 71 HE22 -0.15 0.05 -0.21 -0.04 7.69 7.33 1r7hA1 LEU 72 H 0.01 0.28 -0.42 -0.55 8.37 7.69 1r7hA1 LEU 72 HA 0.04 0.08 0.52 -0.75 4.35 4.24 1r7hA1 LEU 72 HB2 0.08 0.14 0.07 -0.04 1.64 1.89 1r7hA1 LEU 72 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 1r7hA1 LEU 72 HG 0.16 0.20 0.05 -0.04 1.64 2.00 1r7hA1 LEU 72 HD13 0.27 -0.03 -0.05 -0.04 0.93 1.08 1r7hA1 LEU 72 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.93 1r7hA1 GLN 73 H 0.02 0.24 -0.20 -0.55 8.47 7.98 1r7hA1 GLN 73 HA 0.02 0.03 0.52 -0.75 4.36 4.18 1r7hA1 GLN 73 HB2 0.00 0.15 0.10 -0.04 2.15 2.36 1r7hA1 GLN 73 HB3 0.01 -0.05 0.00 -0.04 2.02 1.94 1r7hA1 GLN 73 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1r7hA1 GLN 73 HG3 0.02 0.07 0.10 -0.04 2.39 2.54 1r7hA1 GLN 73 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1r7hA1 GLN 73 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 1r7hA1 ALA 74 H 0.00 0.17 -0.42 -0.55 8.40 7.61 1r7hA1 ALA 74 HA 0.00 0.11 0.43 -0.75 4.34 4.12 1r7hA1 ALA 74 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40