============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 -7.726 -16.075 6.374 -99.200 -91.000 HIS 12 0.900 -11.405 -14.384 0.602 -99.200 -91.000 PHE 23 1.000 0.487 -2.755 1.983 -99.200 -91.000 HIS 24 0.900 -4.790 -5.007 8.308 -99.200 -91.000 PHE 28 1.000 -4.024 -0.978 -0.493 -99.200 -91.000 HIS 45 0.900 9.800 2.569 -9.811 -99.200 -91.000 TYR 50 0.840 7.524 4.969 -5.130 -99.200 -91.000 TYR 55 0.840 3.609 4.485 -10.475 -99.200 -91.000 TYR 59 0.840 8.786 6.502 -10.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7iA1 ASN 8 H 0.02 0.18 -0.17 -0.55 8.53 8.01 1a7iA1 ASN 8 HA 0.08 -0.02 0.24 -0.75 4.76 4.30 1a7iA1 ASN 8 HB2 -0.00 -0.09 0.14 -0.04 2.88 2.89 1a7iA1 ASN 8 HB3 0.02 -0.00 0.02 -0.04 2.79 2.79 1a7iA1 ASN 8 HD21 0.07 -0.01 0.03 -0.04 7.03 7.08 1a7iA1 ASN 8 HD22 0.05 -0.02 0.02 -0.04 7.74 7.75 1a7iA1 LYS 9 H -0.03 0.23 0.13 -0.55 8.42 8.20 1a7iA1 LYS 9 HA 0.01 0.31 0.92 -0.75 4.32 4.81 1a7iA1 LYS 9 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1a7iA1 LYS 9 HB3 0.02 0.06 0.07 -0.04 1.79 1.89 1a7iA1 LYS 9 HG2 0.04 0.21 -0.13 -0.04 1.46 1.54 1a7iA1 LYS 9 HG3 0.02 -0.13 -0.24 -0.04 1.46 1.07 1a7iA1 LYS 9 HD2 0.03 0.07 0.06 -0.04 1.69 1.80 1a7iA1 LYS 9 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1a7iA1 LYS 9 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1a7iA1 LYS 9 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1a7iA1 CYS 10 H -0.06 0.12 0.16 -0.55 8.50 8.17 1a7iA1 CYS 10 HA -0.16 0.25 0.57 -0.75 4.58 4.50 1a7iA1 CYS 10 HB2 -0.84 0.06 0.10 -0.04 2.97 2.24 1a7iA1 CYS 10 HB3 0.01 -0.21 0.18 -0.04 2.97 2.91 1a7iA1 GLY 11 H 0.32 0.10 0.22 -0.55 8.43 8.53 1a7iA1 GLY 11 HA2 0.08 0.20 0.49 -0.51 4.01 4.28 1a7iA1 GLY 11 HA3 0.26 0.01 0.31 -0.51 4.01 4.08 1a7iA1 ALA 12 H 0.12 -0.15 -0.13 -0.55 8.40 7.70 1a7iA1 ALA 12 HA 0.02 0.24 0.61 -0.75 4.34 4.45 1a7iA1 ALA 12 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1a7iA1 CYS 13 H 0.13 -0.03 0.05 -0.55 8.50 8.11 1a7iA1 CYS 13 HA 0.06 0.20 0.52 -0.75 4.58 4.61 1a7iA1 CYS 13 HB2 0.12 -0.11 0.07 -0.04 2.97 3.02 1a7iA1 CYS 13 HB3 0.07 0.14 0.10 -0.04 2.97 3.24 1a7iA1 GLY 14 H 0.21 -0.20 0.17 -0.55 8.43 8.06 1a7iA1 GLY 14 HA2 0.07 0.01 0.37 -0.51 4.01 3.95 1a7iA1 GLY 14 HA3 0.06 0.26 0.74 -0.51 4.01 4.56 1a7iA1 ARG 15 H 0.27 -0.20 0.14 -0.55 8.46 8.12 1a7iA1 ARG 15 HA 0.09 0.21 0.63 -0.75 4.34 4.52 1a7iA1 ARG 15 HB2 -0.05 -0.12 0.12 -0.04 1.90 1.82 1a7iA1 ARG 15 HB3 -0.07 -0.02 0.17 -0.04 1.80 1.84 1a7iA1 ARG 15 HG2 0.04 -0.03 0.00 -0.04 1.67 1.64 1a7iA1 ARG 15 HG3 -0.05 0.01 0.05 -0.04 1.67 1.64 1a7iA1 ARG 15 HD2 -0.01 -0.00 0.06 -0.04 3.22 3.23 1a7iA1 ARG 15 HD3 0.02 0.08 0.02 -0.04 3.22 3.30 1a7iA1 THR 16 H 0.09 0.10 0.13 -0.55 8.28 8.05 1a7iA1 THR 16 HA 0.16 0.51 0.64 -0.75 4.39 4.94 1a7iA1 THR 16 HB 0.06 -0.10 0.16 -0.04 4.32 4.41 1a7iA1 THR 16 HG23 0.08 0.01 -0.17 -0.04 1.22 1.09 1a7iA1 VAL 17 H 0.15 0.32 0.06 -0.55 8.24 8.22 1a7iA1 VAL 17 HA 0.26 0.12 0.45 -0.75 4.13 4.21 1a7iA1 VAL 17 HB -0.02 0.04 -0.37 -0.04 2.12 1.73 1a7iA1 VAL 17 HG13 -0.23 0.01 -0.37 -0.04 0.97 0.34 1a7iA1 VAL 17 HG23 -0.16 -0.00 -0.44 -0.04 0.95 0.30 1a7iA1 TYR 18 H 0.17 -0.02 -0.31 -0.55 8.29 7.58 1a7iA1 TYR 18 HA 0.04 0.23 0.66 -0.75 4.56 4.74 1a7iA1 TYR 18 HB2 0.06 0.13 -0.36 -0.04 3.06 2.85 1a7iA1 TYR 18 HB3 0.08 -0.24 0.03 -0.04 2.98 2.80 1a7iA1 TYR 18 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.14 1a7iA1 TYR 18 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1a7iA1 HIS 19 H 0.29 -0.09 0.06 -0.55 8.41 8.12 1a7iA1 HIS 19 HA -0.08 0.26 0.78 -0.75 4.63 4.84 1a7iA1 HIS 19 HB2 -0.18 0.08 -0.14 -0.04 3.26 2.99 1a7iA1 HIS 19 HB3 0.13 -0.12 0.10 -0.04 3.20 3.26 1a7iA1 HIS 19 HD2 -0.10 0.03 -0.01 -0.04 6.97 6.85 1a7iA1 HIS 19 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1a7iA1 ALA 20 H 0.27 0.07 0.17 -0.55 8.40 8.37 1a7iA1 ALA 20 HA 0.13 0.20 0.47 -0.75 4.34 4.39 1a7iA1 ALA 20 HB3 0.12 0.01 0.12 -0.04 1.41 1.63 1a7iA1 GLU 21 H 0.14 -0.00 0.04 -0.55 8.60 8.23 1a7iA1 GLU 21 HA 0.09 0.18 0.51 -0.75 4.29 4.32 1a7iA1 GLU 21 HB2 0.15 -0.09 0.25 -0.04 2.09 2.36 1a7iA1 GLU 21 HB3 0.08 0.06 0.11 -0.04 1.99 2.20 1a7iA1 GLU 21 HG2 0.21 -0.13 0.15 -0.04 2.34 2.53 1a7iA1 GLU 21 HG3 0.11 0.17 0.16 -0.04 2.34 2.74 1a7iA1 GLU 22 H 0.05 0.56 -0.66 -0.55 8.60 8.00 1a7iA1 GLU 22 HA 0.11 0.21 0.62 -0.75 4.29 4.48 1a7iA1 GLU 22 HB2 -0.01 0.06 -0.17 -0.04 2.09 1.93 1a7iA1 GLU 22 HB3 0.06 -0.30 -0.42 -0.04 1.99 1.28 1a7iA1 GLU 22 HG2 -0.04 0.13 -0.52 -0.04 2.34 1.87 1a7iA1 GLU 22 HG3 -0.02 -0.10 -0.59 -0.04 2.34 1.58 1a7iA1 VAL 23 H 0.13 0.45 0.15 -0.55 8.24 8.42 1a7iA1 VAL 23 HA -0.02 0.14 0.59 -0.75 4.13 4.09 1a7iA1 VAL 23 HB 0.07 -0.04 -0.09 -0.04 2.12 2.02 1a7iA1 VAL 23 HG13 -0.10 0.05 -0.08 -0.04 0.97 0.81 1a7iA1 VAL 23 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.52 1a7iA1 GLN 24 H -0.00 0.17 0.07 -0.55 8.47 8.16 1a7iA1 GLN 24 HA -0.03 0.11 0.54 -0.75 4.36 4.23 1a7iA1 GLN 24 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 1a7iA1 GLN 24 HB3 -0.03 0.11 -0.08 -0.04 2.02 1.98 1a7iA1 GLN 24 HG2 -0.06 0.04 -0.14 -0.04 2.40 2.19 1a7iA1 GLN 24 HG3 -0.06 -0.04 -0.08 -0.04 2.39 2.17 1a7iA1 GLN 24 HE21 -0.05 0.09 -0.08 -0.04 6.97 6.89 1a7iA1 GLN 24 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.54 1a7iA1 CYS 25 H -0.06 0.62 0.03 -0.55 8.50 8.55 1a7iA1 CYS 25 HA 0.09 0.09 0.68 -0.75 4.58 4.69 1a7iA1 CYS 25 HB2 0.36 0.04 -0.27 -0.04 2.97 3.06 1a7iA1 CYS 25 HB3 0.06 -0.04 -0.01 -0.04 2.97 2.94 1a7iA1 ASP 26 H 0.01 0.16 -0.06 -0.55 8.40 7.96 1a7iA1 ASP 26 HA -0.01 0.04 0.30 -0.75 4.63 4.21 1a7iA1 ASP 26 HB2 0.02 -0.04 -0.15 -0.04 2.71 2.50 1a7iA1 ASP 26 HB3 0.00 0.02 0.17 -0.04 2.70 2.86 1a7iA1 GLY 27 H -0.03 0.10 0.26 -0.55 8.43 8.22 1a7iA1 GLY 27 HA2 -0.04 0.11 0.52 -0.51 4.01 4.08 1a7iA1 GLY 27 HA3 -0.04 -0.01 0.33 -0.51 4.01 3.78 1a7iA1 ARG 28 H -0.13 0.10 0.11 -0.55 8.46 7.98 1a7iA1 ARG 28 HA -0.17 0.16 0.70 -0.75 4.34 4.28 1a7iA1 ARG 28 HB2 -0.37 0.10 0.21 -0.04 1.90 1.79 1a7iA1 ARG 28 HB3 -0.17 -0.02 0.08 -0.04 1.80 1.66 1a7iA1 ARG 28 HG2 -1.00 -0.01 -0.31 -0.04 1.67 0.31 1a7iA1 ARG 28 HG3 -0.46 -0.05 -0.00 -0.04 1.67 1.12 1a7iA1 ARG 28 HD2 -0.11 0.02 0.18 -0.04 3.22 3.28 1a7iA1 ARG 28 HD3 0.07 -0.07 0.02 -0.04 3.22 3.21 1a7iA1 SER 29 H -0.38 0.39 0.23 -0.55 8.46 8.16 1a7iA1 SER 29 HA -0.31 0.15 0.63 -0.75 4.49 4.20 1a7iA1 SER 29 HB2 -0.15 -0.08 -0.21 -0.04 3.95 3.46 1a7iA1 SER 29 HB3 -0.09 0.10 0.05 -0.04 3.93 3.95 1a7iA1 PHE 30 H 0.00 0.49 0.23 -0.55 8.34 8.51 1a7iA1 PHE 30 HA -0.16 -0.01 0.75 -0.75 4.62 4.44 1a7iA1 PHE 30 HB2 0.03 0.14 -0.08 -0.04 3.15 3.19 1a7iA1 PHE 30 HB3 -0.09 0.03 0.29 -0.04 3.06 3.25 1a7iA1 PHE 30 HD2 -0.35 -0.15 0.05 -0.04 7.28 6.79 1a7iA1 PHE 30 HE2 -0.18 0.03 -0.02 -0.04 7.38 7.17 1a7iA1 PHE 30 HZ -0.13 -0.02 -0.02 -0.04 7.32 7.11 1a7iA1 HIS 31 H 0.04 0.06 0.19 -0.55 8.41 8.15 1a7iA1 HIS 31 HA 0.15 0.31 0.60 -0.75 4.63 4.93 1a7iA1 HIS 31 HB2 0.12 -0.10 0.09 -0.04 3.26 3.33 1a7iA1 HIS 31 HB3 0.10 0.03 0.12 -0.04 3.20 3.41 1a7iA1 HIS 31 HD2 0.08 0.26 -0.11 -0.04 6.97 7.16 1a7iA1 HIS 31 HE1 0.06 -0.27 0.03 -0.04 7.75 7.52 1a7iA1 ARG 32 H 0.25 0.41 -0.08 -0.55 8.46 8.49 1a7iA1 ARG 32 HA 0.07 0.11 0.13 -0.75 4.34 3.90 1a7iA1 ARG 32 HB2 0.07 0.04 -0.06 -0.04 1.90 1.91 1a7iA1 ARG 32 HB3 0.09 -0.12 0.05 -0.04 1.80 1.78 1a7iA1 ARG 32 HG2 0.02 -0.02 -0.25 -0.04 1.67 1.37 1a7iA1 ARG 32 HG3 -0.02 0.04 -0.06 -0.04 1.67 1.59 1a7iA1 ARG 32 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1a7iA1 ARG 32 HD3 0.02 0.26 0.07 -0.04 3.22 3.53 1a7iA1 CYS 33 H 0.13 -0.02 -0.19 -0.55 8.50 7.86 1a7iA1 CYS 33 HA 0.07 0.17 0.61 -0.75 4.58 4.67 1a7iA1 CYS 33 HB2 0.06 -0.09 0.04 -0.04 2.97 2.93 1a7iA1 CYS 33 HB3 0.05 0.05 -0.03 -0.04 2.97 2.99 1a7iA1 CYS 34 H 0.18 -0.08 -0.22 -0.55 8.50 7.84 1a7iA1 CYS 34 HA 0.10 0.19 0.55 -0.75 4.58 4.67 1a7iA1 CYS 34 HB2 0.09 0.08 0.05 -0.04 2.97 3.14 1a7iA1 CYS 34 HB3 0.18 -0.10 0.15 -0.04 2.97 3.16 1a7iA1 PHE 35 H 0.19 0.62 -0.02 -0.55 8.34 8.59 1a7iA1 PHE 35 HA 0.02 -0.01 0.71 -0.75 4.62 4.59 1a7iA1 PHE 35 HB2 0.07 0.20 -0.40 -0.04 3.15 2.98 1a7iA1 PHE 35 HB3 0.01 0.09 -0.33 -0.04 3.06 2.80 1a7iA1 PHE 35 HD2 0.10 -0.06 -0.36 -0.04 7.28 6.92 1a7iA1 PHE 35 HE2 0.14 -0.02 -0.08 -0.04 7.38 7.38 1a7iA1 PHE 35 HZ 0.14 -0.01 -0.15 -0.04 7.32 7.26 1a7iA1 LEU 36 H -0.93 0.15 0.07 -0.55 8.37 7.11 1a7iA1 LEU 36 HA -0.20 0.15 0.91 -0.75 4.35 4.46 1a7iA1 LEU 36 HB2 -0.25 0.13 -0.02 -0.04 1.64 1.45 1a7iA1 LEU 36 HB3 -0.19 0.06 -0.28 -0.04 1.64 1.19 1a7iA1 LEU 36 HG -0.24 0.08 -0.18 -0.04 1.64 1.25 1a7iA1 LEU 36 HD13 -0.28 -0.06 -0.13 -0.04 0.93 0.42 1a7iA1 LEU 36 HD23 -0.86 0.02 -0.34 -0.04 0.89 -0.33 1a7iA1 CYS 37 H -0.18 0.18 0.19 -0.55 8.50 8.14 1a7iA1 CYS 37 HA -0.19 0.11 0.43 -0.75 4.58 4.17 1a7iA1 CYS 37 HB2 -0.09 -0.01 0.22 -0.04 2.97 3.05 1a7iA1 CYS 37 HB3 -0.13 -0.13 0.29 -0.04 2.97 2.96 1a7iA1 MET 38 H -0.19 0.36 0.15 -0.55 8.47 8.25 1a7iA1 MET 38 HA -0.16 0.18 0.52 -0.75 4.52 4.30 1a7iA1 MET 38 HB2 -0.05 -0.00 0.17 -0.04 2.15 2.22 1a7iA1 MET 38 HB3 -0.06 -0.08 0.21 -0.04 2.03 2.06 1a7iA1 MET 38 HG2 -0.02 0.06 0.10 -0.04 2.63 2.72 1a7iA1 MET 38 HG3 -0.00 0.06 0.11 -0.04 2.56 2.69 1a7iA1 MET 38 HE3 0.03 0.02 0.05 -0.04 2.10 2.17 1a7iA1 VAL 39 H -0.22 -0.15 -0.21 -0.55 8.24 7.11 1a7iA1 VAL 39 HA -0.16 0.25 0.63 -0.75 4.13 4.09 1a7iA1 VAL 39 HB -0.31 -0.27 0.17 -0.04 2.12 1.66 1a7iA1 VAL 39 HG13 -0.20 0.04 -0.06 -0.04 0.97 0.71 1a7iA1 VAL 39 HG23 -0.91 -0.03 0.05 -0.04 0.95 0.03 1a7iA1 CYS 40 H -0.16 -0.09 0.09 -0.55 8.50 7.80 1a7iA1 CYS 40 HA -0.07 0.21 0.32 -0.75 4.58 4.29 1a7iA1 CYS 40 HB2 -0.05 0.13 0.03 -0.04 2.97 3.03 1a7iA1 CYS 40 HB3 -0.09 -0.05 0.12 -0.04 2.97 2.91 1a7iA1 ARG 41 H -0.10 -0.28 -0.02 -0.55 8.46 7.51 1a7iA1 ARG 41 HA -0.12 0.07 0.36 -0.75 4.34 3.90 1a7iA1 ARG 41 HB2 -0.06 0.17 0.39 -0.04 1.90 2.36 1a7iA1 ARG 41 HB3 -0.07 -0.06 0.12 -0.04 1.80 1.75 1a7iA1 ARG 41 HG2 -0.09 -0.02 -0.61 -0.04 1.67 0.91 1a7iA1 ARG 41 HG3 -0.06 0.04 -0.12 -0.04 1.67 1.48 1a7iA1 ARG 41 HD2 -0.08 -0.06 -0.06 -0.04 3.22 2.99 1a7iA1 ARG 41 HD3 -0.15 -0.01 -0.06 -0.04 3.22 2.97 1a7iA1 LYS 42 H -0.06 -0.18 0.18 -0.55 8.42 7.80 1a7iA1 LYS 42 HA -0.02 0.30 0.81 -0.75 4.32 4.65 1a7iA1 LYS 42 HB2 -0.01 0.13 0.08 -0.04 1.87 2.02 1a7iA1 LYS 42 HB3 -0.02 -0.22 0.12 -0.04 1.79 1.64 1a7iA1 LYS 42 HG2 0.01 0.12 -0.00 -0.04 1.46 1.54 1a7iA1 LYS 42 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1a7iA1 LYS 42 HD2 0.01 -0.25 -0.03 -0.04 1.69 1.37 1a7iA1 LYS 42 HD3 0.01 0.10 -0.71 -0.04 1.68 1.05 1a7iA1 LYS 42 HE2 0.03 -0.11 0.04 -0.04 2.99 2.91 1a7iA1 LYS 42 HE3 0.05 -0.17 -0.00 -0.04 2.99 2.83 1a7iA1 ASN 43 H -0.00 0.16 0.12 -0.55 8.53 8.26 1a7iA1 ASN 43 HA 0.00 0.16 0.65 -0.75 4.76 4.82 1a7iA1 ASN 43 HB2 0.01 -0.06 0.23 -0.04 2.88 3.02 1a7iA1 ASN 43 HB3 0.02 0.10 0.10 -0.04 2.79 2.97 1a7iA1 ASN 43 HD21 0.00 -0.04 0.09 -0.04 7.03 7.04 1a7iA1 ASN 43 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 1a7iA1 LEU 44 H 0.02 0.43 0.42 -0.55 8.37 8.70 1a7iA1 LEU 44 HA 0.09 0.01 0.59 -0.75 4.35 4.28 1a7iA1 LEU 44 HB2 0.01 -0.21 -0.09 -0.04 1.64 1.31 1a7iA1 LEU 44 HB3 0.07 0.12 -0.43 -0.04 1.64 1.36 1a7iA1 LEU 44 HG 0.39 0.23 -0.02 -0.04 1.64 2.19 1a7iA1 LEU 44 HD13 0.10 -0.09 -0.06 -0.04 0.93 0.84 1a7iA1 LEU 44 HD23 -0.03 -0.02 -0.23 -0.04 0.89 0.57 1a7iA1 ASP 45 H 0.17 0.12 0.10 -0.55 8.40 8.25 1a7iA1 ASP 45 HA 0.04 0.24 0.53 -0.75 4.63 4.68 1a7iA1 ASP 45 HB2 -0.01 -0.04 0.18 -0.04 2.71 2.80 1a7iA1 ASP 45 HB3 0.05 0.23 -0.09 -0.04 2.70 2.85 1a7iA1 SER 46 H -0.07 0.19 0.06 -0.55 8.46 8.09 1a7iA1 SER 46 HA -0.17 0.23 0.66 -0.75 4.49 4.45 1a7iA1 SER 46 HB2 -0.07 -0.03 0.16 -0.04 3.95 3.98 1a7iA1 SER 46 HB3 -0.08 0.04 0.17 -0.04 3.93 4.02 1a7iA1 THR 47 H -0.01 0.09 -0.68 -0.55 8.28 7.13 1a7iA1 THR 47 HA 0.00 0.16 0.76 -0.75 4.39 4.56 1a7iA1 THR 47 HB 0.03 0.01 0.03 -0.04 4.32 4.35 1a7iA1 THR 47 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1a7iA1 THR 48 H 0.05 -0.03 -0.08 -0.55 8.28 7.68 1a7iA1 THR 48 HA 0.02 0.24 0.49 -0.75 4.39 4.38 1a7iA1 THR 48 HB 0.05 0.15 0.23 -0.04 4.32 4.71 1a7iA1 THR 48 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1a7iA1 VAL 49 H 0.06 0.37 0.17 -0.55 8.24 8.30 1a7iA1 VAL 49 HA 0.14 -0.08 0.31 -0.75 4.13 3.75 1a7iA1 VAL 49 HB 0.35 0.27 0.36 -0.04 2.12 3.06 1a7iA1 VAL 49 HG13 0.11 -0.02 -0.29 -0.04 0.97 0.73 1a7iA1 VAL 49 HG23 0.24 0.01 0.04 -0.04 0.95 1.20 1a7iA1 ALA 50 H 0.03 0.42 0.31 -0.55 8.40 8.62 1a7iA1 ALA 50 HA -0.18 0.12 0.48 -0.75 4.34 4.00 1a7iA1 ALA 50 HB3 -0.68 0.03 0.00 -0.04 1.41 0.72 1a7iA1 ILE 51 H -0.22 0.33 0.22 -0.55 8.25 8.03 1a7iA1 ILE 51 HA 0.07 0.09 0.82 -0.75 4.18 4.41 1a7iA1 ILE 51 HB 0.00 -0.02 -0.11 -0.04 1.89 1.72 1a7iA1 ILE 51 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.34 1a7iA1 ILE 51 HG13 0.03 0.05 -0.20 -0.04 1.21 1.05 1a7iA1 ILE 51 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.79 1a7iA1 ILE 51 HD13 0.07 0.01 -0.24 -0.04 0.88 0.67 1a7iA1 HIS 52 H 0.22 0.64 0.07 -0.55 8.41 8.79 1a7iA1 HIS 52 HA -0.04 0.06 0.41 -0.75 4.63 4.31 1a7iA1 HIS 52 HB2 -0.02 0.05 -0.03 -0.04 3.26 3.21 1a7iA1 HIS 52 HB3 -0.16 -0.05 0.06 -0.04 3.20 3.00 1a7iA1 HIS 52 HD2 -0.57 0.05 0.05 -0.04 6.97 6.45 1a7iA1 HIS 52 HE1 -0.13 0.00 -0.03 -0.04 7.75 7.54 1a7iA1 ASP 53 H -0.21 0.17 0.06 -0.55 8.40 7.87 1a7iA1 ASP 53 HA -0.05 0.07 0.35 -0.75 4.63 4.24 1a7iA1 ASP 53 HB2 0.09 0.02 -0.07 -0.04 2.71 2.72 1a7iA1 ASP 53 HB3 0.19 0.02 0.20 -0.04 2.70 3.07 1a7iA1 ALA 54 H 0.11 0.14 0.26 -0.55 8.40 8.36 1a7iA1 ALA 54 HA 0.04 0.13 0.53 -0.75 4.34 4.29 1a7iA1 ALA 54 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 1a7iA1 GLU 55 H 0.17 0.31 0.01 -0.55 8.60 8.55 1a7iA1 GLU 55 HA 0.07 0.19 0.88 -0.75 4.29 4.69 1a7iA1 GLU 55 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.01 1a7iA1 GLU 55 HB3 0.05 0.07 -0.10 -0.04 1.99 1.96 1a7iA1 GLU 55 HG2 0.20 -0.00 -0.23 -0.04 2.34 2.27 1a7iA1 GLU 55 HG3 -0.02 0.02 -0.11 -0.04 2.34 2.18 1a7iA1 VAL 56 H 0.04 0.15 0.19 -0.55 8.24 8.07 1a7iA1 VAL 56 HA 0.12 0.20 0.77 -0.75 4.13 4.47 1a7iA1 VAL 56 HB -0.07 -0.22 0.22 -0.04 2.12 2.02 1a7iA1 VAL 56 HG13 -0.08 0.05 -0.02 -0.04 0.97 0.88 1a7iA1 VAL 56 HG23 0.21 0.03 0.02 -0.04 0.95 1.18 1a7iA1 TYR 57 H 0.25 0.45 0.12 -0.55 8.29 8.55 1a7iA1 TYR 57 HA 0.04 -0.07 0.80 -0.75 4.56 4.58 1a7iA1 TYR 57 HB2 0.23 0.08 -0.11 -0.04 3.06 3.22 1a7iA1 TYR 57 HB3 0.23 -0.09 -0.16 -0.04 2.98 2.92 1a7iA1 TYR 57 HD2 0.13 -0.03 -0.33 -0.04 7.15 6.87 1a7iA1 TYR 57 HE2 0.05 0.07 -0.06 -0.04 6.85 6.86 1a7iA1 CYS 58 H 0.07 -0.03 0.07 -0.55 8.50 8.05 1a7iA1 CYS 58 HA 0.05 0.26 0.33 -0.75 4.58 4.46 1a7iA1 CYS 58 HB2 -0.00 0.12 0.09 -0.04 2.97 3.13 1a7iA1 CYS 58 HB3 -0.02 -0.05 0.15 -0.04 2.97 3.01 1a7iA1 LYS 59 H 0.07 0.10 0.09 -0.55 8.42 8.13 1a7iA1 LYS 59 HA 0.13 0.24 0.58 -0.75 4.32 4.51 1a7iA1 LYS 59 HB2 0.08 -0.02 0.04 -0.04 1.87 1.93 1a7iA1 LYS 59 HB3 0.06 -0.03 0.09 -0.04 1.79 1.87 1a7iA1 LYS 59 HG2 0.07 0.05 -0.15 -0.04 1.46 1.38 1a7iA1 LYS 59 HG3 0.08 0.04 0.00 -0.04 1.46 1.54 1a7iA1 LYS 59 HD2 0.05 -0.08 -0.02 -0.04 1.69 1.60 1a7iA1 LYS 59 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1a7iA1 LYS 59 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1a7iA1 LYS 59 HE3 0.04 0.03 -0.06 -0.04 2.99 2.97 1a7iA1 SER 60 H 0.06 0.01 0.05 -0.55 8.46 8.04 1a7iA1 SER 60 HA 0.05 0.21 0.29 -0.75 4.49 4.28 1a7iA1 SER 60 HB2 0.03 0.06 0.10 -0.04 3.95 4.09 1a7iA1 SER 60 HB3 0.03 -0.13 0.12 -0.04 3.93 3.91 1a7iA1 CYS 61 H 0.08 -0.00 -0.03 -0.55 8.50 7.99 1a7iA1 CYS 61 HA 0.03 0.16 0.24 -0.75 4.58 4.26 1a7iA1 CYS 61 HB2 0.17 -0.10 0.01 -0.04 2.97 3.01 1a7iA1 CYS 61 HB3 0.10 0.14 0.08 -0.04 2.97 3.26 1a7iA1 TYR 62 H 0.26 0.09 -0.75 -0.55 8.29 7.34 1a7iA1 TYR 62 HA 0.08 0.10 0.54 -0.75 4.56 4.52 1a7iA1 TYR 62 HB2 0.20 -0.02 -0.15 -0.04 3.06 3.05 1a7iA1 TYR 62 HB3 0.11 0.12 -0.04 -0.04 2.98 3.13 1a7iA1 TYR 62 HD2 0.08 -0.03 -0.09 -0.04 7.15 7.06 1a7iA1 TYR 62 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1a7iA1 GLY 63 H 0.11 0.32 -0.13 -0.55 8.43 8.19 1a7iA1 GLY 63 HA2 -0.11 0.31 0.32 -0.51 4.01 4.02 1a7iA1 GLY 63 HA3 0.02 0.07 0.30 -0.51 4.01 3.88 1a7iA1 LYS 64 H -0.06 0.07 -0.44 -0.55 8.42 7.43 1a7iA1 LYS 64 HA -0.06 0.18 0.76 -0.75 4.32 4.45 1a7iA1 LYS 64 HB2 -0.03 -0.00 0.00 -0.04 1.87 1.79 1a7iA1 LYS 64 HB3 -0.05 0.01 -0.07 -0.04 1.79 1.64 1a7iA1 LYS 64 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1a7iA1 LYS 64 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 1a7iA1 LYS 64 HD2 -0.02 0.15 -0.44 -0.04 1.69 1.34 1a7iA1 LYS 64 HD3 0.00 0.08 -0.14 -0.04 1.68 1.57 1a7iA1 LYS 64 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.85 1a7iA1 LYS 64 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.92 1a7iA1 LYS 65 H -0.22 0.18 -0.11 -0.55 8.42 7.72 1a7iA1 LYS 65 HA -0.24 0.09 0.54 -0.75 4.32 3.95 1a7iA1 LYS 65 HB2 -0.29 -0.06 0.16 -0.04 1.87 1.64 1a7iA1 LYS 65 HB3 -0.97 0.06 0.19 -0.04 1.79 1.02 1a7iA1 LYS 65 HG2 -0.64 -0.06 -0.01 -0.04 1.46 0.71 1a7iA1 LYS 65 HG3 -1.03 0.04 -0.17 -0.04 1.46 0.26 1a7iA1 LYS 65 HD2 -0.22 0.05 0.08 -0.04 1.69 1.56 1a7iA1 LYS 65 HD3 -0.16 -0.05 0.02 -0.04 1.68 1.46 1a7iA1 LYS 65 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1a7iA1 LYS 65 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 1a7iA1 TYR 66 H -0.45 0.27 -0.07 -0.55 8.29 7.49 1a7iA1 TYR 66 HA -0.17 0.12 0.61 -0.75 4.56 4.38 1a7iA1 TYR 66 HB2 -0.59 0.19 0.06 -0.04 3.06 2.67 1a7iA1 TYR 66 HB3 -0.25 -0.04 0.06 -0.04 2.98 2.71 1a7iA1 TYR 66 HD2 -0.49 0.06 0.01 -0.04 7.15 6.69 1a7iA1 TYR 66 HE2 -0.76 -0.04 -0.04 -0.04 6.85 5.97 1a7iA1 GLY 67 H -0.13 -0.06 -0.68 -0.55 8.43 7.02 1a7iA1 GLY 67 HA2 -0.05 0.18 0.12 -0.51 4.01 3.75 1a7iA1 GLY 67 HA3 -0.04 0.16 0.45 -0.51 4.01 4.07