============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 74 1.040 -5.693 6.057 -2.979 -99.200 -91.000 TRP6 74 1.020 -5.778 7.565 -4.777 -99.200 -91.000 TRP 75 1.040 -7.730 -0.958 0.123 -99.200 -91.000 TRP6 75 1.020 -7.288 -3.246 -0.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn7A1 MET 1 HA -0.01 -0.05 0.18 -0.75 4.52 3.88 1xn7A1 MET 1 HB3 -0.02 -0.04 0.07 -0.04 2.03 2.00 1xn7A1 MET 1 HG3 -0.01 0.01 0.06 -0.04 2.56 2.58 1xn7A1 MET 1 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 1xn7A1 MET 1 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.08 1xn7A1 MET 1 HG2 -0.02 -0.03 0.04 -0.04 2.63 2.59 1xn7A1 ALA 2 H -0.02 0.02 0.08 -0.55 8.40 7.93 1xn7A1 ALA 2 HA -0.01 0.23 0.80 -0.75 4.34 4.60 1xn7A1 ALA 2 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1xn7A1 SER 3 H -0.02 0.11 0.17 -0.55 8.46 8.18 1xn7A1 SER 3 HA -0.02 0.29 0.82 -0.75 4.49 4.83 1xn7A1 SER 3 HB3 -0.01 0.16 0.07 -0.04 3.93 4.11 1xn7A1 SER 3 HB2 -0.02 -0.17 0.13 -0.04 3.95 3.86 1xn7A1 LEU 4 H -0.02 0.23 0.19 -0.55 8.37 8.22 1xn7A1 LEU 4 HA -0.04 0.14 0.56 -0.75 4.35 4.26 1xn7A1 LEU 4 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 1xn7A1 LEU 4 HG -0.04 0.05 0.00 -0.04 1.64 1.61 1xn7A1 LEU 4 HD13 -0.04 0.03 0.01 -0.04 0.93 0.89 1xn7A1 LEU 4 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.78 1xn7A1 LEU 4 HB2 -0.03 0.05 0.17 -0.04 1.64 1.78 1xn7A1 ILE 5 H -0.02 0.13 -0.01 -0.55 8.25 7.81 1xn7A1 ILE 5 HA -0.01 0.10 0.34 -0.75 4.18 3.85 1xn7A1 ILE 5 HB -0.01 0.03 0.00 -0.04 1.89 1.87 1xn7A1 ILE 5 HG13 -0.01 0.10 0.04 -0.04 1.21 1.30 1xn7A1 ILE 5 HG23 -0.01 0.02 0.02 -0.04 0.93 0.92 1xn7A1 ILE 5 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1xn7A1 ILE 5 HG12 -0.01 -0.07 0.10 -0.04 1.49 1.46 1xn7A1 GLN 6 H -0.02 0.11 -0.80 -0.55 8.47 7.22 1xn7A1 GLN 6 HA -0.02 0.10 0.38 -0.75 4.36 4.07 1xn7A1 GLN 6 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.95 1xn7A1 GLN 6 HG3 -0.02 -0.08 0.02 -0.04 2.39 2.27 1xn7A1 GLN 6 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 1xn7A1 GLN 6 HE22 -0.02 0.11 -0.11 -0.04 7.69 7.63 1xn7A1 GLN 6 HB2 -0.02 0.28 0.10 -0.04 2.15 2.47 1xn7A1 GLN 6 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 1xn7A1 VAL 7 H -0.03 0.24 -0.05 -0.55 8.24 7.86 1xn7A1 VAL 7 HA -0.03 0.06 0.41 -0.75 4.13 3.82 1xn7A1 VAL 7 HB -0.05 -0.01 0.07 -0.04 2.12 2.09 1xn7A1 VAL 7 HG13 -0.05 -0.01 0.11 -0.04 0.97 0.98 1xn7A1 VAL 7 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 1xn7A1 ARG 8 H -0.02 0.58 -0.20 -0.55 8.46 8.26 1xn7A1 ARG 8 HA -0.00 0.07 0.35 -0.75 4.34 4.01 1xn7A1 ARG 8 HB3 -0.00 0.03 -0.08 -0.04 1.80 1.70 1xn7A1 ARG 8 HG3 -0.02 0.00 -0.14 -0.04 1.67 1.47 1xn7A1 ARG 8 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1xn7A1 ARG 8 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1xn7A1 ARG 8 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 1xn7A1 ARG 8 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1xn7A1 ASP 9 H -0.01 0.89 -0.04 -0.55 8.40 8.69 1xn7A1 ASP 9 HA -0.01 0.03 0.41 -0.75 4.63 4.31 1xn7A1 ASP 9 HB3 -0.01 0.02 0.19 -0.04 2.70 2.85 1xn7A1 ASP 9 HB2 -0.01 0.11 0.18 -0.04 2.71 2.94 1xn7A1 LEU 10 H -0.02 0.77 -0.04 -0.55 8.37 8.54 1xn7A1 LEU 10 HA -0.02 -0.03 0.42 -0.75 4.35 3.97 1xn7A1 LEU 10 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 1xn7A1 LEU 10 HG -0.02 -0.02 0.00 -0.04 1.64 1.55 1xn7A1 LEU 10 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 1xn7A1 LEU 10 HD23 -0.02 -0.05 0.02 -0.04 0.89 0.80 1xn7A1 LEU 10 HB2 -0.02 0.16 0.18 -0.04 1.64 1.92 1xn7A1 LEU 11 H -0.01 0.46 -0.42 -0.55 8.37 7.85 1xn7A1 LEU 11 HA -0.00 0.21 0.33 -0.75 4.35 4.14 1xn7A1 LEU 11 HB3 0.04 -0.16 -0.11 -0.04 1.64 1.37 1xn7A1 LEU 11 HG 0.01 0.00 0.01 -0.04 1.64 1.62 1xn7A1 LEU 11 HD13 0.05 -0.07 -0.22 -0.04 0.93 0.65 1xn7A1 LEU 11 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.80 1xn7A1 LEU 11 HB2 0.01 0.08 0.20 -0.04 1.64 1.89 1xn7A1 ALA 12 H -0.00 0.27 -0.56 -0.55 8.40 7.57 1xn7A1 ALA 12 HA 0.01 0.05 0.67 -0.75 4.34 4.32 1xn7A1 ALA 12 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 1xn7A1 LEU 13 H -0.01 1.01 0.27 -0.55 8.37 9.10 1xn7A1 LEU 13 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1xn7A1 LEU 13 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 1xn7A1 LEU 13 HG -0.01 0.16 0.00 -0.04 1.64 1.75 1xn7A1 LEU 13 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 1xn7A1 LEU 13 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1xn7A1 LEU 13 HB2 -0.02 -0.07 0.15 -0.04 1.64 1.67 1xn7A1 ARG 14 H -0.03 0.59 0.12 -0.55 8.46 8.59 1xn7A1 ARG 14 HA -0.04 0.03 0.51 -0.75 4.34 4.09 1xn7A1 ARG 14 HB3 -0.07 -0.10 0.06 -0.04 1.80 1.65 1xn7A1 ARG 14 HG3 -0.05 -0.09 -0.02 -0.04 1.67 1.47 1xn7A1 ARG 14 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.05 1xn7A1 ARG 14 HB2 -0.06 0.10 -0.12 -0.04 1.90 1.77 1xn7A1 ARG 14 HG2 -0.03 0.03 0.15 -0.04 1.67 1.77 1xn7A1 ARG 14 HD2 -0.03 0.03 -0.34 -0.04 3.22 2.84 1xn7A1 GLY 15 H -0.02 -0.02 -1.38 -0.55 8.43 6.47 1xn7A1 GLY 15 HA2 0.00 0.09 0.38 -0.51 4.01 3.97 1xn7A1 GLY 15 HA3 -0.01 -0.11 0.37 -0.51 4.01 3.74 1xn7A1 ARG 16 H 0.01 0.02 0.22 -0.55 8.46 8.16 1xn7A1 ARG 16 HA 0.04 0.16 0.68 -0.75 4.34 4.47 1xn7A1 ARG 16 HB3 0.09 -0.03 0.07 -0.04 1.80 1.90 1xn7A1 ARG 16 HG3 0.02 0.06 0.24 -0.04 1.67 1.95 1xn7A1 ARG 16 HD3 0.30 -0.03 -0.04 -0.04 3.22 3.41 1xn7A1 ARG 16 HB2 0.18 -0.07 -0.07 -0.04 1.90 1.90 1xn7A1 ARG 16 HG2 0.07 -0.00 0.13 -0.04 1.67 1.83 1xn7A1 ARG 16 HD2 0.34 -0.03 -0.02 -0.04 3.22 3.48 1xn7A1 MET 17 H -0.02 0.68 0.44 -0.55 8.47 9.02 1xn7A1 MET 17 HA -0.93 0.01 0.53 -0.75 4.52 3.37 1xn7A1 MET 17 HB3 -0.16 0.05 -0.17 -0.04 2.03 1.71 1xn7A1 MET 17 HG3 -0.24 0.17 -0.10 -0.04 2.56 2.35 1xn7A1 MET 17 HE3 -0.34 0.04 0.05 -0.04 2.10 1.82 1xn7A1 MET 17 HB2 -0.31 0.28 -0.14 -0.04 2.15 1.95 1xn7A1 MET 17 HG2 -0.19 -0.04 -0.05 -0.04 2.63 2.31 1xn7A1 GLU 18 H -0.82 0.15 0.16 -0.55 8.60 7.55 1xn7A1 GLU 18 HA 0.24 0.12 0.55 -0.75 4.29 4.44 1xn7A1 GLU 18 HB3 0.23 0.15 0.12 -0.04 1.99 2.44 1xn7A1 GLU 18 HG3 0.08 -0.10 -0.05 -0.04 2.34 2.23 1xn7A1 GLU 18 HB2 0.27 -0.00 0.16 -0.04 2.09 2.48 1xn7A1 GLU 18 HG2 -0.07 -0.18 -0.08 -0.04 2.34 1.97 1xn7A1 ALA 19 H 0.25 0.23 0.22 -0.55 8.40 8.56 1xn7A1 ALA 19 HA 0.02 0.15 0.50 -0.75 4.34 4.26 1xn7A1 ALA 19 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1xn7A1 ALA 20 H 0.09 0.13 -0.05 -0.55 8.40 8.02 1xn7A1 ALA 20 HA 0.03 0.06 0.31 -0.75 4.34 3.98 1xn7A1 ALA 20 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 1xn7A1 GLN 21 H -0.02 0.11 -0.71 -0.55 8.47 7.31 1xn7A1 GLN 21 HA -0.03 0.11 0.47 -0.75 4.36 4.16 1xn7A1 GLN 21 HB3 -0.08 0.07 -0.09 -0.04 2.02 1.88 1xn7A1 GLN 21 HG3 -0.13 -0.01 0.01 -0.04 2.39 2.22 1xn7A1 GLN 21 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.91 1xn7A1 GLN 21 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 1xn7A1 GLN 21 HB2 -0.11 0.09 0.05 -0.04 2.15 2.14 1xn7A1 GLN 21 HG2 -0.05 -0.04 -0.04 -0.04 2.40 2.23 1xn7A1 ILE 22 H -0.03 0.30 0.00 -0.55 8.25 7.97 1xn7A1 ILE 22 HA -0.03 0.06 0.37 -0.75 4.18 3.82 1xn7A1 ILE 22 HB -0.03 -0.06 0.19 -0.04 1.89 1.96 1xn7A1 ILE 22 HG13 -0.04 -0.00 -0.04 -0.04 1.21 1.09 1xn7A1 ILE 22 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.71 1xn7A1 ILE 22 HD13 0.00 0.04 -0.13 -0.04 0.88 0.75 1xn7A1 ILE 22 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 1xn7A1 SER 23 H -0.01 0.99 -0.07 -0.55 8.46 8.82 1xn7A1 SER 23 HA -0.02 -0.06 0.21 -0.75 4.49 3.86 1xn7A1 SER 23 HB3 -0.01 -0.14 -0.12 -0.04 3.93 3.62 1xn7A1 SER 23 HB2 -0.01 0.09 -0.39 -0.04 3.95 3.60 1xn7A1 GLN 24 H -0.01 0.32 -0.49 -0.55 8.47 7.74 1xn7A1 GLN 24 HA -0.01 0.04 0.39 -0.75 4.36 4.03 1xn7A1 GLN 24 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 1xn7A1 GLN 24 HG3 -0.00 0.00 0.05 -0.04 2.39 2.41 1xn7A1 GLN 24 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1xn7A1 GLN 24 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1xn7A1 GLN 24 HB2 -0.01 0.14 0.28 -0.04 2.15 2.52 1xn7A1 GLN 24 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.37 1xn7A1 THR 25 H -0.02 0.54 -0.08 -0.55 8.28 8.17 1xn7A1 THR 25 HA -0.02 0.00 0.39 -0.75 4.39 4.02 1xn7A1 THR 25 HB -0.02 0.17 0.19 -0.04 4.32 4.61 1xn7A1 THR 25 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.12 1xn7A1 LEU 26 H -0.02 0.38 -0.32 -0.55 8.37 7.86 1xn7A1 LEU 26 HA -0.01 0.17 0.77 -0.75 4.35 4.52 1xn7A1 LEU 26 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.57 1xn7A1 LEU 26 HG -0.02 0.14 0.01 -0.04 1.64 1.73 1xn7A1 LEU 26 HD13 -0.03 -0.05 -0.05 -0.04 0.93 0.76 1xn7A1 LEU 26 HD23 -0.02 -0.08 -0.11 -0.04 0.89 0.63 1xn7A1 LEU 26 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.71 1xn7A1 ASN 27 H -0.01 0.66 -0.62 -0.55 8.53 8.02 1xn7A1 ASN 27 HA -0.01 -0.00 0.37 -0.75 4.76 4.37 1xn7A1 ASN 27 HB3 -0.01 0.01 0.05 -0.04 2.79 2.81 1xn7A1 ASN 27 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1xn7A1 ASN 27 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.66 1xn7A1 ASN 27 HB2 -0.01 -0.01 -0.13 -0.04 2.88 2.70 1xn7A1 THR 28 H -0.01 0.42 -0.60 -0.55 8.28 7.55 1xn7A1 THR 28 HA -0.01 0.15 0.60 -0.75 4.39 4.38 1xn7A1 THR 28 HB -0.02 -0.02 -0.01 -0.04 4.32 4.22 1xn7A1 THR 28 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.93 1xn7A1 PRO 29 HA -0.00 0.10 0.49 -0.51 4.44 4.52 1xn7A1 PRO 29 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 1xn7A1 PRO 29 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 1xn7A1 PRO 29 HD3 -0.01 0.25 0.20 -0.04 3.65 4.05 1xn7A1 PRO 29 HB2 -0.01 -0.01 -0.14 -0.04 2.28 2.08 1xn7A1 PRO 29 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 1xn7A1 PRO 29 HD2 -0.02 0.00 0.14 -0.04 3.68 3.77 1xn7A1 GLN 30 H 0.00 0.19 0.12 -0.55 8.47 8.24 1xn7A1 GLN 30 HA 0.00 -0.00 0.30 -0.75 4.36 3.91 1xn7A1 GLN 30 HB3 0.02 0.05 0.02 -0.04 2.02 2.06 1xn7A1 GLN 30 HG3 0.03 0.06 0.04 -0.04 2.39 2.48 1xn7A1 GLN 30 HE21 0.03 0.00 -0.11 -0.04 6.97 6.86 1xn7A1 GLN 30 HE22 0.06 -0.05 0.02 -0.04 7.69 7.68 1xn7A1 GLN 30 HB2 0.01 0.07 0.17 -0.04 2.15 2.35 1xn7A1 GLN 30 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 1xn7A1 PRO 31 HA -0.00 0.02 0.47 -0.51 4.44 4.41 1xn7A1 PRO 31 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1xn7A1 PRO 31 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1xn7A1 PRO 31 HD3 0.01 0.08 0.10 -0.04 3.65 3.80 1xn7A1 PRO 31 HB2 -0.00 0.07 0.20 -0.04 2.28 2.51 1xn7A1 PRO 31 HG2 -0.00 0.09 0.00 -0.04 2.03 2.08 1xn7A1 PRO 31 HD2 -0.00 0.01 -0.24 -0.04 3.68 3.41 1xn7A1 MET 32 H -0.02 0.41 -0.22 -0.55 8.47 8.08 1xn7A1 MET 32 HA -0.03 0.18 0.79 -0.75 4.52 4.71 1xn7A1 MET 32 HB3 -0.03 -0.01 0.00 -0.04 2.03 1.95 1xn7A1 MET 32 HG3 -0.02 0.05 0.02 -0.04 2.56 2.57 1xn7A1 MET 32 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1xn7A1 MET 32 HB2 -0.02 0.05 -0.24 -0.04 2.15 1.90 1xn7A1 MET 32 HG2 -0.03 -0.00 0.11 -0.04 2.63 2.68 1xn7A1 ILE 33 H -0.04 0.35 0.19 -0.55 8.25 8.20 1xn7A1 ILE 33 HA -0.09 0.13 0.57 -0.75 4.18 4.04 1xn7A1 ILE 33 HB -0.06 0.01 0.12 -0.04 1.89 1.92 1xn7A1 ILE 33 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.05 1xn7A1 ILE 33 HG23 -0.12 -0.00 -0.03 -0.04 0.93 0.74 1xn7A1 ILE 33 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 1xn7A1 ILE 33 HG12 -0.04 0.08 -0.03 -0.04 1.49 1.46 1xn7A1 ASN 34 H -0.07 0.28 0.10 -0.55 8.53 8.29 1xn7A1 ASN 34 HA -0.23 0.06 0.35 -0.75 4.76 4.19 1xn7A1 ASN 34 HB3 -0.01 0.07 -0.05 -0.04 2.79 2.76 1xn7A1 ASN 34 HD21 0.02 0.00 -0.08 -0.04 7.03 6.93 1xn7A1 ASN 34 HD22 0.05 -0.04 -0.03 -0.04 7.74 7.68 1xn7A1 ASN 34 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.86 1xn7A1 ALA 35 H -0.07 0.09 -0.51 -0.55 8.40 7.37 1xn7A1 ALA 35 HA -0.06 0.08 0.32 -0.75 4.34 3.93 1xn7A1 ALA 35 HB3 -0.04 0.08 -0.01 -0.04 1.41 1.39 1xn7A1 MET 36 H -0.11 0.29 -0.25 -0.55 8.47 7.85 1xn7A1 MET 36 HA -0.09 0.05 0.43 -0.75 4.52 4.16 1xn7A1 MET 36 HB3 -0.09 -0.07 0.06 -0.04 2.03 1.89 1xn7A1 MET 36 HG3 -0.08 0.01 0.17 -0.04 2.56 2.62 1xn7A1 MET 36 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.01 1xn7A1 MET 36 HB2 -0.14 0.07 0.15 -0.04 2.15 2.18 1xn7A1 MET 36 HG2 -0.07 -0.01 0.12 -0.04 2.63 2.63 1xn7A1 LEU 37 H -0.31 0.77 -0.02 -0.55 8.37 8.26 1xn7A1 LEU 37 HA -0.45 -0.03 0.35 -0.75 4.35 3.48 1xn7A1 LEU 37 HB3 -2.24 0.01 -0.02 -0.04 1.64 -0.66 1xn7A1 LEU 37 HG -0.43 0.02 0.00 -0.04 1.64 1.19 1xn7A1 LEU 37 HD13 -0.73 -0.03 -0.13 -0.04 0.93 0.00 1xn7A1 LEU 37 HD23 -0.40 0.00 -0.04 -0.04 0.89 0.42 1xn7A1 LEU 37 HB2 -0.87 0.07 0.14 -0.04 1.64 0.94 1xn7A1 GLN 38 H -0.27 0.52 -0.37 -0.55 8.47 7.80 1xn7A1 GLN 38 HA -0.08 0.02 0.38 -0.75 4.36 3.92 1xn7A1 GLN 38 HB3 -0.04 0.04 0.01 -0.04 2.02 1.98 1xn7A1 GLN 38 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.36 1xn7A1 GLN 38 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1xn7A1 GLN 38 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 1xn7A1 GLN 38 HB2 -0.09 0.13 0.16 -0.04 2.15 2.32 1xn7A1 GLN 38 HG2 0.06 -0.03 0.05 -0.04 2.40 2.45 1xn7A1 GLN 39 H -0.10 0.42 -0.11 -0.55 8.47 8.13 1xn7A1 GLN 39 HA -0.03 0.04 0.42 -0.75 4.36 4.04 1xn7A1 GLN 39 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99 1xn7A1 GLN 39 HG3 -0.02 0.00 0.05 -0.04 2.39 2.38 1xn7A1 GLN 39 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.93 1xn7A1 GLN 39 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 1xn7A1 GLN 39 HB2 -0.06 0.09 0.21 -0.04 2.15 2.35 1xn7A1 GLN 39 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 1xn7A1 LEU 40 H -0.10 0.68 0.00 -0.55 8.37 8.41 1xn7A1 LEU 40 HA -0.02 0.02 0.41 -0.75 4.35 4.00 1xn7A1 LEU 40 HB3 -0.02 -0.16 0.08 -0.04 1.64 1.51 1xn7A1 LEU 40 HG -0.09 0.21 0.04 -0.04 1.64 1.76 1xn7A1 LEU 40 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1xn7A1 LEU 40 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1xn7A1 LEU 40 HB2 -0.09 0.12 0.12 -0.04 1.64 1.74 1xn7A1 GLU 41 H -0.05 0.67 -0.22 -0.55 8.60 8.46 1xn7A1 GLU 41 HA 0.14 0.02 0.35 -0.75 4.29 4.05 1xn7A1 GLU 41 HB3 0.12 0.11 0.17 -0.04 1.99 2.35 1xn7A1 GLU 41 HG3 0.38 -0.08 -0.05 -0.04 2.34 2.55 1xn7A1 GLU 41 HB2 0.30 -0.00 0.06 -0.04 2.09 2.41 1xn7A1 GLU 41 HG2 0.17 0.04 -0.10 -0.04 2.34 2.40 1xn7A1 SER 42 H 0.03 0.60 -0.10 -0.55 8.46 8.43 1xn7A1 SER 42 HA 0.04 -0.02 0.34 -0.75 4.49 4.10 1xn7A1 SER 42 HB3 0.01 0.03 0.11 -0.04 3.93 4.03 1xn7A1 SER 42 HB2 0.02 0.08 0.18 -0.04 3.95 4.19 1xn7A1 MET 43 H 0.01 0.46 -0.15 -0.55 8.47 8.24 1xn7A1 MET 43 HA 0.01 -0.01 0.42 -0.75 4.52 4.19 1xn7A1 MET 43 HB3 0.01 -0.05 -0.04 -0.04 2.03 1.91 1xn7A1 MET 43 HG3 -0.00 0.07 -0.00 -0.04 2.56 2.58 1xn7A1 MET 43 HE3 -0.01 -0.02 -0.04 -0.04 2.10 2.00 1xn7A1 MET 43 HB2 0.01 0.02 0.20 -0.04 2.15 2.34 1xn7A1 MET 43 HG2 0.00 -0.02 0.02 -0.04 2.63 2.60 1xn7A1 GLY 44 H 0.04 0.62 0.10 -0.55 8.43 8.63 1xn7A1 GLY 44 HA2 0.05 0.10 0.28 -0.51 4.01 3.94 1xn7A1 GLY 44 HA3 0.03 0.14 0.90 -0.51 4.01 4.57 1xn7A1 LYS 45 H 0.04 0.25 0.16 -0.55 8.42 8.32 1xn7A1 LYS 45 HA 0.03 0.19 0.90 -0.75 4.32 4.69 1xn7A1 LYS 45 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1xn7A1 LYS 45 HG3 0.00 -0.05 0.02 -0.04 1.46 1.38 1xn7A1 LYS 45 HD3 0.02 0.11 -0.52 -0.04 1.68 1.25 1xn7A1 LYS 45 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 1xn7A1 LYS 45 HB2 0.02 -0.10 0.11 -0.04 1.87 1.85 1xn7A1 LYS 45 HG2 0.02 0.10 0.07 -0.04 1.46 1.60 1xn7A1 LYS 45 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 1xn7A1 LYS 45 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1xn7A1 ALA 46 H 0.07 -0.01 0.01 -0.55 8.40 7.93 1xn7A1 ALA 46 HA 0.10 0.03 0.81 -0.75 4.34 4.52 1xn7A1 ALA 46 HB3 0.16 -0.03 0.08 -0.04 1.41 1.58 1xn7A1 VAL 47 H 0.18 0.62 0.13 -0.55 8.24 8.62 1xn7A1 VAL 47 HA 0.12 0.18 0.81 -0.75 4.13 4.48 1xn7A1 VAL 47 HB 0.03 0.03 -0.02 -0.04 2.12 2.12 1xn7A1 VAL 47 HG13 0.06 0.01 -0.33 -0.04 0.97 0.66 1xn7A1 VAL 47 HG23 0.06 -0.00 -0.34 -0.04 0.95 0.63 1xn7A1 ARG 48 H -0.06 0.15 0.12 -0.55 8.46 8.12 1xn7A1 ARG 48 HA -0.65 0.16 0.78 -0.75 4.34 3.88 1xn7A1 ARG 48 HB3 -0.25 -0.02 0.03 -0.04 1.80 1.53 1xn7A1 ARG 48 HG3 -0.89 0.18 0.11 -0.04 1.67 1.03 1xn7A1 ARG 48 HD3 -0.45 -0.01 -0.03 -0.04 3.22 2.69 1xn7A1 ARG 48 HB2 -0.39 -0.02 0.07 -0.04 1.90 1.51 1xn7A1 ARG 48 HG2 -0.40 -0.03 -0.09 -0.04 1.67 1.11 1xn7A1 ARG 48 HD2 -1.76 -0.02 -0.04 -0.04 3.22 1.35 1xn7A1 ILE 49 H -0.34 1.05 0.32 -0.55 8.25 8.73 1xn7A1 ILE 49 HA -0.07 0.20 0.90 -0.75 4.18 4.45 1xn7A1 ILE 49 HB 0.16 -0.17 -0.30 -0.04 1.89 1.54 1xn7A1 ILE 49 HG13 0.13 -0.01 -0.33 -0.04 1.21 0.95 1xn7A1 ILE 49 HG23 0.14 -0.03 -0.08 -0.04 0.93 0.92 1xn7A1 ILE 49 HD13 0.04 0.02 -0.13 -0.04 0.88 0.76 1xn7A1 ILE 49 HG12 0.03 0.00 -0.63 -0.04 1.49 0.85 1xn7A1 GLN 50 H -0.11 0.22 0.14 -0.55 8.47 8.18 1xn7A1 GLN 50 HA -0.25 0.14 0.96 -0.75 4.36 4.46 1xn7A1 GLN 50 HB3 -0.13 0.00 0.02 -0.04 2.02 1.87 1xn7A1 GLN 50 HG3 -0.19 -0.16 0.05 -0.04 2.39 2.04 1xn7A1 GLN 50 HE21 -0.10 0.05 -0.07 -0.04 6.97 6.81 1xn7A1 GLN 50 HE22 -0.08 -0.03 -0.02 -0.04 7.69 7.52 1xn7A1 GLN 50 HB2 -0.15 0.00 -0.08 -0.04 2.15 1.88 1xn7A1 GLN 50 HG2 -0.16 0.15 -0.21 -0.04 2.40 2.14 1xn7A1 GLU 51 H -0.36 0.10 -0.02 -0.55 8.60 7.78 1xn7A1 GLU 51 HA -0.58 0.19 0.89 -0.75 4.29 4.03 1xn7A1 GLU 51 HB3 -0.46 0.06 0.07 -0.04 1.99 1.61 1xn7A1 GLU 51 HG3 -2.44 0.09 -0.02 -0.04 2.34 -0.07 1xn7A1 GLU 51 HB2 -0.62 0.03 0.04 -0.04 2.09 1.50 1xn7A1 GLU 51 HG2 -2.02 0.03 -0.03 -0.04 2.34 0.28 1xn7A1 GLU 52 H -0.26 0.06 0.14 -0.55 8.60 7.99 1xn7A1 GLU 52 HA -0.12 0.04 0.34 -0.75 4.29 3.80 1xn7A1 GLU 52 HB3 -0.07 0.11 0.04 -0.04 1.99 2.03 1xn7A1 GLU 52 HG3 -0.08 -0.04 0.10 -0.04 2.34 2.29 1xn7A1 GLU 52 HB2 -0.11 -0.06 0.13 -0.04 2.09 2.01 1xn7A1 GLU 52 HG2 -0.08 0.01 0.09 -0.04 2.34 2.32 1xn7A1 PRO 53 HA -0.08 0.11 0.53 -0.51 4.44 4.49 1xn7A1 PRO 53 HB3 -0.06 0.02 0.16 -0.04 2.02 2.10 1xn7A1 PRO 53 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1xn7A1 PRO 53 HD3 -0.08 0.11 0.17 -0.04 3.65 3.81 1xn7A1 PRO 53 HB2 -0.05 0.06 0.22 -0.04 2.28 2.47 1xn7A1 PRO 53 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 1xn7A1 PRO 53 HD2 -0.06 0.06 0.14 -0.04 3.68 3.79 1xn7A1 ASP 54 H -0.04 0.17 0.21 -0.55 8.40 8.19 1xn7A1 ASP 54 HA -0.04 0.23 0.97 -0.75 4.63 5.05 1xn7A1 ASP 54 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.66 1xn7A1 ASP 54 HB2 -0.03 0.04 0.08 -0.04 2.71 2.76 1xn7A1 GLY 55 H -0.02 0.28 0.22 -0.55 8.43 8.36 1xn7A1 GLY 55 HA2 -0.02 0.14 0.63 -0.51 4.01 4.26 1xn7A1 GLY 55 HA3 -0.02 0.03 0.29 -0.51 4.01 3.81 1xn7A1 CYS 56 H -0.01 0.36 0.24 -0.55 8.50 8.54 1xn7A1 CYS 56 HA -0.01 0.05 0.48 -0.75 4.58 4.34 1xn7A1 CYS 56 HB3 -0.01 0.13 0.09 -0.04 2.97 3.14 1xn7A1 CYS 56 HB2 -0.01 0.05 0.12 -0.04 2.97 3.09 1xn7A1 LEU 57 H -0.01 0.14 0.18 -0.55 8.37 8.13 1xn7A1 LEU 57 HA -0.01 0.23 0.93 -0.75 4.35 4.75 1xn7A1 LEU 57 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1xn7A1 LEU 57 HG -0.00 0.01 -0.02 -0.04 1.64 1.58 1xn7A1 LEU 57 HD13 -0.01 0.02 0.02 -0.04 0.93 0.93 1xn7A1 LEU 57 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.64 1xn7A1 LEU 57 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 1xn7A1 SER 58 H -0.00 0.23 0.10 -0.55 8.46 8.24 1xn7A1 SER 58 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 1xn7A1 SER 58 HB3 -0.00 0.10 -0.14 -0.04 3.93 3.85 1xn7A1 SER 58 HB2 -0.01 -0.02 -0.42 -0.04 3.95 3.46 1xn7A1 GLY 59 H -0.00 0.09 0.03 -0.55 8.43 7.99 1xn7A1 GLY 59 HA2 -0.00 0.09 0.43 -0.51 4.01 4.02 1xn7A1 GLY 59 HA3 -0.00 -0.04 0.40 -0.51 4.01 3.86 1xn7A1 SER 60 H -0.00 0.12 0.07 -0.55 8.46 8.10 1xn7A1 SER 60 HA -0.00 0.24 0.91 -0.75 4.49 4.88 1xn7A1 SER 60 HB3 -0.00 0.01 0.17 -0.04 3.93 4.07 1xn7A1 SER 60 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.01 1xn7A1 CYS 61 H -0.00 0.48 0.03 -0.55 8.50 8.46 1xn7A1 CYS 61 HA -0.00 0.04 0.35 -0.75 4.58 4.22 1xn7A1 CYS 61 HB3 -0.00 0.03 -0.15 -0.04 2.97 2.80 1xn7A1 CYS 61 HB2 -0.00 -0.12 -0.49 -0.04 2.97 2.31 1xn7A1 LYS 62 H -0.00 0.24 0.14 -0.55 8.42 8.24 1xn7A1 LYS 62 HA -0.01 0.20 0.90 -0.75 4.32 4.67 1xn7A1 LYS 62 HB3 -0.00 0.00 0.03 -0.04 1.79 1.77 1xn7A1 LYS 62 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1xn7A1 LYS 62 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1xn7A1 LYS 62 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1xn7A1 LYS 62 HB2 -0.00 -0.02 -0.13 -0.04 1.87 1.67 1xn7A1 LYS 62 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 1xn7A1 LYS 62 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 1xn7A1 LYS 62 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1xn7A1 SER 63 H -0.01 0.24 0.01 -0.55 8.46 8.16 1xn7A1 SER 63 HA -0.00 0.04 0.48 -0.75 4.49 4.25 1xn7A1 SER 63 HB3 -0.00 0.02 -0.09 -0.04 3.93 3.81 1xn7A1 SER 63 HB2 -0.00 -0.08 -0.34 -0.04 3.95 3.49 1xn7A1 CYS 64 H -0.01 0.18 0.16 -0.55 8.50 8.28 1xn7A1 CYS 64 HA -0.01 0.22 0.96 -0.75 4.58 5.00 1xn7A1 CYS 64 HB3 -0.01 0.09 0.05 -0.04 2.97 3.06 1xn7A1 CYS 64 HB2 -0.01 -0.06 0.07 -0.04 2.97 2.93 1xn7A1 PRO 65 HA -0.01 0.14 0.44 -0.51 4.44 4.51 1xn7A1 PRO 65 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1xn7A1 PRO 65 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 1xn7A1 PRO 65 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 1xn7A1 PRO 65 HB2 -0.01 -0.10 -0.00 -0.04 2.28 2.13 1xn7A1 PRO 65 HG2 -0.01 0.07 -0.04 -0.04 2.03 2.01 1xn7A1 PRO 65 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1xn7A1 GLU 66 H -0.01 0.14 -0.03 -0.55 8.60 8.16 1xn7A1 GLU 66 HA -0.01 0.28 0.95 -0.75 4.29 4.75 1xn7A1 GLU 66 HB3 -0.00 0.06 -0.02 -0.04 1.99 1.98 1xn7A1 GLU 66 HG3 -0.00 -0.06 0.09 -0.04 2.34 2.33 1xn7A1 GLU 66 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 1xn7A1 GLU 66 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1xn7A1 GLY 67 H -0.01 0.20 -0.29 -0.55 8.43 7.79 1xn7A1 GLY 67 HA2 -0.01 0.03 0.35 -0.51 4.01 3.86 1xn7A1 GLY 67 HA3 -0.01 0.09 0.52 -0.51 4.01 4.11 1xn7A1 LYS 68 H -0.01 0.40 -0.00 -0.55 8.42 8.26 1xn7A1 LYS 68 HA -0.00 -0.04 0.33 -0.75 4.32 3.86 1xn7A1 LYS 68 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1xn7A1 LYS 68 HG3 -0.01 -0.14 -0.18 -0.04 1.46 1.09 1xn7A1 LYS 68 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 1xn7A1 LYS 68 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1xn7A1 LYS 68 HB2 -0.01 0.18 -0.29 -0.04 1.87 1.71 1xn7A1 LYS 68 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 1xn7A1 LYS 68 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1xn7A1 LYS 68 HE2 -0.00 -0.06 0.09 -0.04 2.99 2.97 1xn7A1 ALA 69 H -0.00 0.01 0.12 -0.55 8.40 7.98 1xn7A1 ALA 69 HA -0.00 0.02 0.36 -0.75 4.34 3.97 1xn7A1 ALA 69 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1xn7A1 CYS 70 H -0.01 0.04 0.17 -0.55 8.50 8.15 1xn7A1 CYS 70 HA -0.04 0.21 0.74 -0.75 4.58 4.75 1xn7A1 CYS 70 HB3 -0.06 -0.01 0.13 -0.04 2.97 2.99 1xn7A1 CYS 70 HB2 -0.03 -0.04 0.13 -0.04 2.97 2.99 1xn7A1 LEU 71 H -0.07 0.09 0.13 -0.55 8.37 7.97 1xn7A1 LEU 71 HA -0.08 0.07 0.32 -0.75 4.35 3.91 1xn7A1 LEU 71 HB3 -0.18 -0.02 -0.01 -0.04 1.64 1.39 1xn7A1 LEU 71 HG -0.11 0.21 -0.00 -0.04 1.64 1.70 1xn7A1 LEU 71 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.79 1xn7A1 LEU 71 HD23 -0.07 -0.04 0.03 -0.04 0.89 0.77 1xn7A1 LEU 71 HB2 -0.13 -0.05 0.08 -0.04 1.64 1.50 1xn7A1 ARG 72 H -0.13 0.14 0.11 -0.55 8.46 8.03 1xn7A1 ARG 72 HA -0.02 0.08 0.45 -0.75 4.34 4.10 1xn7A1 ARG 72 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.84 1xn7A1 ARG 72 HG3 0.04 0.02 0.06 -0.04 1.67 1.74 1xn7A1 ARG 72 HD3 0.22 -0.02 -0.00 -0.04 3.22 3.38 1xn7A1 ARG 72 HB2 -0.10 -0.00 0.19 -0.04 1.90 1.95 1xn7A1 ARG 72 HG2 0.04 0.04 0.06 -0.04 1.67 1.77 1xn7A1 ARG 72 HD2 0.19 -0.01 0.02 -0.04 3.22 3.39 1xn7A1 GLU 73 H -0.08 0.28 0.34 -0.55 8.60 8.61 1xn7A1 GLU 73 HA -0.25 0.05 0.54 -0.75 4.29 3.88 1xn7A1 GLU 73 HB3 -0.36 0.09 0.10 -0.04 1.99 1.79 1xn7A1 GLU 73 HG3 -0.12 -0.06 0.05 -0.04 2.34 2.15 1xn7A1 GLU 73 HB2 -0.17 -0.12 0.14 -0.04 2.09 1.91 1xn7A1 GLU 73 HG2 -0.11 0.32 0.12 -0.04 2.34 2.62 1xn7A1 TRP 74 H -0.10 0.55 0.14 -0.55 7.97 8.01 1xn7A1 TRP 74 HA -0.03 0.03 0.70 -0.75 4.62 4.57 1xn7A1 TRP 74 HB3 -0.00 0.03 -0.13 -0.04 3.23 3.08 1xn7A1 TRP 74 HD1 0.02 0.02 -0.27 -0.04 7.22 6.95 1xn7A1 TRP 74 HE1 0.01 -0.05 -0.01 -0.04 10.20 10.11 1xn7A1 TRP 74 HE3 -0.01 0.02 -0.16 -0.04 7.59 7.39 1xn7A1 TRP 74 HZ2 0.00 -0.02 0.02 -0.04 7.44 7.40 1xn7A1 TRP 74 HZ3 -0.01 0.03 -0.01 -0.04 7.13 7.10 1xn7A1 TRP 74 HH2 -0.00 0.00 0.02 -0.04 7.19 7.17 1xn7A1 TRP 74 HB2 -0.07 -0.01 -0.16 -0.04 3.23 2.95 1xn7A1 TRP 75 H 0.32 0.36 0.05 -0.55 7.97 8.15 1xn7A1 TRP 75 HA 0.09 0.27 1.06 -0.75 4.62 5.28 1xn7A1 TRP 75 HB3 0.04 0.03 0.06 -0.04 3.23 3.32 1xn7A1 TRP 75 HD1 0.08 -0.17 -0.04 -0.04 7.22 7.05 1xn7A1 TRP 75 HE1 0.06 -0.03 -0.06 -0.04 10.20 10.13 1xn7A1 TRP 75 HE3 0.03 0.09 -0.13 -0.04 7.59 7.55 1xn7A1 TRP 75 HZ2 0.03 -0.02 -0.08 -0.04 7.44 7.33 1xn7A1 TRP 75 HZ3 0.02 0.03 -0.19 -0.04 7.13 6.95 1xn7A1 TRP 75 HH2 0.02 0.02 -0.11 -0.04 7.19 7.08 1xn7A1 TRP 75 HB2 0.04 0.02 0.09 -0.04 3.23 3.34 1xn7A1 ALA 76 H 0.30 0.55 0.34 -0.55 8.40 9.04 1xn7A1 ALA 76 HA 0.12 0.21 0.58 -0.75 4.34 4.49 1xn7A1 ALA 76 HB3 0.09 0.04 -0.05 -0.04 1.41 1.44 1xn7A1 LEU 77 H 0.06 0.22 0.09 -0.55 8.37 8.20 1xn7A1 LEU 77 HA 0.07 0.06 0.77 -0.75 4.35 4.51 1xn7A1 LEU 77 HB3 0.03 -0.05 0.05 -0.04 1.64 1.64 1xn7A1 LEU 77 HG 0.04 0.04 -0.23 -0.04 1.64 1.45 1xn7A1 LEU 77 HD13 0.02 0.09 -0.08 -0.04 0.93 0.91 1xn7A1 LEU 77 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 1xn7A1 LEU 77 HB2 0.04 0.08 -0.02 -0.04 1.64 1.70 1xn7A1 ARG 78 H 0.05 0.25 0.13 -0.55 8.46 8.33 1xn7A1 ARG 78 HA 0.04 0.16 0.48 -0.75 4.34 4.26 1xn7A1 ARG 78 HB3 0.04 0.07 0.16 -0.04 1.80 2.03 1xn7A1 ARG 78 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 1xn7A1 ARG 78 HD3 0.03 0.03 -0.09 -0.04 3.22 3.16 1xn7A1 ARG 78 HB2 0.05 0.07 -0.14 -0.04 1.90 1.83 1xn7A1 ARG 78 HG2 0.03 0.06 0.00 -0.04 1.67 1.72 1xn7A1 ARG 78 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14