============================================================================= 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 -5.753 6.264 -2.913 -99.200 -91.000 TRP6 74 1.020 -5.770 7.753 -4.729 -99.200 -91.000 TRP 75 1.040 -7.724 -0.499 0.401 -99.200 -91.000 TRP6 75 1.020 -7.257 -2.799 0.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn7A11 MET 1 HA -0.01 -0.07 0.20 -0.75 4.52 3.89 1xn7A11 MET 1 HB3 -0.01 -0.05 -0.14 -0.04 2.03 1.79 1xn7A11 MET 1 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.55 1xn7A11 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1xn7A11 MET 1 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 1xn7A11 MET 1 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.53 1xn7A11 ALA 2 H -0.01 0.21 0.13 -0.55 8.40 8.17 1xn7A11 ALA 2 HA -0.02 0.06 0.56 -0.75 4.34 4.19 1xn7A11 ALA 2 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 1xn7A11 SER 3 H -0.02 0.30 0.21 -0.55 8.46 8.39 1xn7A11 SER 3 HA -0.02 0.18 0.47 -0.75 4.49 4.37 1xn7A11 SER 3 HB3 -0.02 0.30 0.09 -0.04 3.93 4.26 1xn7A11 SER 3 HB2 -0.02 -0.11 0.15 -0.04 3.95 3.93 1xn7A11 LEU 4 H -0.02 0.27 0.17 -0.55 8.37 8.23 1xn7A11 LEU 4 HA -0.04 0.08 0.43 -0.75 4.35 4.07 1xn7A11 LEU 4 HB3 -0.03 0.07 -0.02 -0.04 1.64 1.63 1xn7A11 LEU 4 HG -0.05 -0.02 0.05 -0.04 1.64 1.58 1xn7A11 LEU 4 HD13 -0.03 0.03 0.03 -0.04 0.93 0.91 1xn7A11 LEU 4 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.81 1xn7A11 LEU 4 HB2 -0.03 0.03 0.17 -0.04 1.64 1.78 1xn7A11 ILE 5 H -0.02 0.11 -0.19 -0.55 8.25 7.60 1xn7A11 ILE 5 HA -0.01 0.11 0.33 -0.75 4.18 3.85 1xn7A11 ILE 5 HB -0.01 0.01 -0.02 -0.04 1.89 1.83 1xn7A11 ILE 5 HG13 -0.01 0.10 0.00 -0.04 1.21 1.26 1xn7A11 ILE 5 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.87 1xn7A11 ILE 5 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1xn7A11 ILE 5 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.41 1xn7A11 GLN 6 H -0.02 0.11 -0.39 -0.55 8.47 7.62 1xn7A11 GLN 6 HA -0.02 0.09 0.35 -0.75 4.36 4.04 1xn7A11 GLN 6 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.00 1xn7A11 GLN 6 HG3 -0.02 -0.06 -0.07 -0.04 2.39 2.21 1xn7A11 GLN 6 HE21 -0.01 0.14 -0.03 -0.04 6.97 7.03 1xn7A11 GLN 6 HE22 -0.01 -0.07 -0.04 -0.04 7.69 7.53 1xn7A11 GLN 6 HB2 -0.02 0.01 0.21 -0.04 2.15 2.31 1xn7A11 GLN 6 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.32 1xn7A11 VAL 7 H -0.03 0.31 -0.06 -0.55 8.24 7.91 1xn7A11 VAL 7 HA -0.03 0.07 0.45 -0.75 4.13 3.86 1xn7A11 VAL 7 HB -0.05 0.02 0.16 -0.04 2.12 2.21 1xn7A11 VAL 7 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.71 1xn7A11 VAL 7 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.82 1xn7A11 ARG 8 H -0.02 1.05 0.04 -0.55 8.46 8.97 1xn7A11 ARG 8 HA -0.01 -0.00 0.28 -0.75 4.34 3.86 1xn7A11 ARG 8 HB3 -0.01 0.00 -0.06 -0.04 1.80 1.69 1xn7A11 ARG 8 HG3 -0.02 -0.02 -0.12 -0.04 1.67 1.46 1xn7A11 ARG 8 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14 1xn7A11 ARG 8 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.93 1xn7A11 ARG 8 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1xn7A11 ARG 8 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.12 1xn7A11 ASP 9 H -0.01 0.64 -0.31 -0.55 8.40 8.17 1xn7A11 ASP 9 HA -0.01 0.06 0.50 -0.75 4.63 4.42 1xn7A11 ASP 9 HB3 -0.01 0.06 0.11 -0.04 2.70 2.81 1xn7A11 ASP 9 HB2 -0.01 0.16 0.14 -0.04 2.71 2.96 1xn7A11 LEU 10 H -0.02 0.82 0.06 -0.55 8.37 8.68 1xn7A11 LEU 10 HA -0.02 -0.04 0.46 -0.75 4.35 3.99 1xn7A11 LEU 10 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 1xn7A11 LEU 10 HG -0.03 -0.02 0.00 -0.04 1.64 1.56 1xn7A11 LEU 10 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1xn7A11 LEU 10 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 1xn7A11 LEU 10 HB2 -0.02 0.13 0.28 -0.04 1.64 1.98 1xn7A11 LEU 11 H -0.01 1.01 -0.04 -0.55 8.37 8.78 1xn7A11 LEU 11 HA -0.01 0.19 0.29 -0.75 4.35 4.07 1xn7A11 LEU 11 HB3 0.03 -0.10 -0.15 -0.04 1.64 1.38 1xn7A11 LEU 11 HG 0.00 -0.07 -0.05 -0.04 1.64 1.49 1xn7A11 LEU 11 HD13 0.03 -0.05 -0.19 -0.04 0.93 0.68 1xn7A11 LEU 11 HD23 0.09 0.03 -0.19 -0.04 0.89 0.78 1xn7A11 LEU 11 HB2 0.01 0.13 0.01 -0.04 1.64 1.74 1xn7A11 ALA 12 H -0.01 0.15 -0.94 -0.55 8.40 7.06 1xn7A11 ALA 12 HA 0.00 0.05 0.66 -0.75 4.34 4.30 1xn7A11 ALA 12 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 1xn7A11 LEU 13 H -0.01 0.99 0.30 -0.55 8.37 9.10 1xn7A11 LEU 13 HA -0.01 0.00 0.43 -0.75 4.35 4.02 1xn7A11 LEU 13 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1xn7A11 LEU 13 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1xn7A11 LEU 13 HD13 -0.01 0.06 0.05 -0.04 0.93 0.99 1xn7A11 LEU 13 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 1xn7A11 LEU 13 HB2 -0.02 0.00 0.16 -0.04 1.64 1.75 1xn7A11 ARG 14 H -0.03 0.52 0.14 -0.55 8.46 8.54 1xn7A11 ARG 14 HA -0.04 -0.00 0.42 -0.75 4.34 3.96 1xn7A11 ARG 14 HB3 -0.09 -0.07 -0.05 -0.04 1.80 1.55 1xn7A11 ARG 14 HG3 -0.05 -0.03 0.00 -0.04 1.67 1.55 1xn7A11 ARG 14 HD3 -0.03 -0.00 0.07 -0.04 3.22 3.22 1xn7A11 ARG 14 HB2 -0.05 0.17 -0.04 -0.04 1.90 1.93 1xn7A11 ARG 14 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.49 1xn7A11 ARG 14 HD2 -0.03 0.04 -0.24 -0.04 3.22 2.95 1xn7A11 GLY 15 H -0.02 -0.03 -1.29 -0.55 8.43 6.54 1xn7A11 GLY 15 HA2 -0.01 0.14 0.36 -0.51 4.01 4.00 1xn7A11 GLY 15 HA3 -0.02 -0.08 0.38 -0.51 4.01 3.78 1xn7A11 ARG 16 H -0.00 0.04 0.21 -0.55 8.46 8.15 1xn7A11 ARG 16 HA 0.03 0.17 0.67 -0.75 4.34 4.45 1xn7A11 ARG 16 HB3 0.07 -0.03 0.09 -0.04 1.80 1.89 1xn7A11 ARG 16 HG3 -0.01 0.05 0.25 -0.04 1.67 1.92 1xn7A11 ARG 16 HD3 0.27 -0.03 -0.04 -0.04 3.22 3.38 1xn7A11 ARG 16 HB2 0.14 -0.07 -0.07 -0.04 1.90 1.86 1xn7A11 ARG 16 HG2 0.05 0.00 0.13 -0.04 1.67 1.82 1xn7A11 ARG 16 HD2 0.26 -0.03 0.00 -0.04 3.22 3.41 1xn7A11 MET 17 H -0.06 0.61 0.45 -0.55 8.47 8.93 1xn7A11 MET 17 HA -1.00 0.07 0.64 -0.75 4.52 3.48 1xn7A11 MET 17 HB3 -0.33 -0.16 0.07 -0.04 2.03 1.57 1xn7A11 MET 17 HG3 -0.19 -0.08 -0.18 -0.04 2.56 2.07 1xn7A11 MET 17 HE3 -0.17 -0.00 0.06 -0.04 2.10 1.94 1xn7A11 MET 17 HB2 -0.17 0.03 -0.12 -0.04 2.15 1.84 1xn7A11 MET 17 HG2 -0.21 0.19 -1.11 -0.04 2.63 1.47 1xn7A11 GLU 18 H -0.78 0.15 0.16 -0.55 8.60 7.58 1xn7A11 GLU 18 HA 0.25 0.13 0.56 -0.75 4.29 4.48 1xn7A11 GLU 18 HB3 0.49 0.16 0.09 -0.04 1.99 2.69 1xn7A11 GLU 18 HG3 -0.15 -0.05 0.12 -0.04 2.34 2.22 1xn7A11 GLU 18 HB2 0.23 -0.12 0.11 -0.04 2.09 2.27 1xn7A11 GLU 18 HG2 0.01 0.14 0.07 -0.04 2.34 2.52 1xn7A11 ALA 19 H 0.32 0.24 0.22 -0.55 8.40 8.64 1xn7A11 ALA 19 HA 0.04 0.15 0.48 -0.75 4.34 4.25 1xn7A11 ALA 19 HB3 0.07 0.03 0.09 -0.04 1.41 1.57 1xn7A11 ALA 20 H 0.11 0.14 -0.01 -0.55 8.40 8.10 1xn7A11 ALA 20 HA 0.03 0.06 0.31 -0.75 4.34 3.99 1xn7A11 ALA 20 HB3 0.07 0.04 0.05 -0.04 1.41 1.52 1xn7A11 GLN 21 H 0.01 0.07 -0.76 -0.55 8.47 7.24 1xn7A11 GLN 21 HA -0.02 0.09 0.43 -0.75 4.36 4.12 1xn7A11 GLN 21 HB3 -0.08 0.07 -0.08 -0.04 2.02 1.90 1xn7A11 GLN 21 HG3 -0.09 -0.03 0.02 -0.04 2.39 2.24 1xn7A11 GLN 21 HE21 -0.03 -0.05 0.06 -0.04 6.97 6.91 1xn7A11 GLN 21 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 1xn7A11 GLN 21 HB2 -0.09 0.11 0.06 -0.04 2.15 2.19 1xn7A11 GLN 21 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.26 1xn7A11 ILE 22 H -0.02 0.30 0.00 -0.55 8.25 7.99 1xn7A11 ILE 22 HA -0.03 0.06 0.38 -0.75 4.18 3.84 1xn7A11 ILE 22 HB -0.03 -0.02 0.20 -0.04 1.89 2.00 1xn7A11 ILE 22 HG13 -0.04 0.01 -0.06 -0.04 1.21 1.08 1xn7A11 ILE 22 HG23 -0.05 -0.04 -0.10 -0.04 0.93 0.71 1xn7A11 ILE 22 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1xn7A11 ILE 22 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 1xn7A11 SER 23 H -0.02 0.84 -0.10 -0.55 8.46 8.63 1xn7A11 SER 23 HA -0.03 -0.04 0.22 -0.75 4.49 3.89 1xn7A11 SER 23 HB3 -0.02 -0.15 -0.13 -0.04 3.93 3.59 1xn7A11 SER 23 HB2 -0.01 0.17 -0.39 -0.04 3.95 3.67 1xn7A11 GLN 24 H -0.01 0.38 -0.41 -0.55 8.47 7.89 1xn7A11 GLN 24 HA -0.01 0.03 0.41 -0.75 4.36 4.04 1xn7A11 GLN 24 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 1xn7A11 GLN 24 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1xn7A11 GLN 24 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 1xn7A11 GLN 24 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 1xn7A11 GLN 24 HB2 -0.01 0.13 0.26 -0.04 2.15 2.50 1xn7A11 GLN 24 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.37 1xn7A11 THR 25 H -0.02 0.54 -0.08 -0.55 8.28 8.17 1xn7A11 THR 25 HA -0.02 -0.01 0.38 -0.75 4.39 4.00 1xn7A11 THR 25 HB -0.03 0.20 0.20 -0.04 4.32 4.66 1xn7A11 THR 25 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 1xn7A11 LEU 26 H -0.02 0.27 -0.65 -0.55 8.37 7.43 1xn7A11 LEU 26 HA -0.01 0.25 0.91 -0.75 4.35 4.75 1xn7A11 LEU 26 HB3 -0.02 0.05 0.15 -0.04 1.64 1.78 1xn7A11 LEU 26 HG -0.02 0.20 0.03 -0.04 1.64 1.81 1xn7A11 LEU 26 HD13 -0.03 -0.08 -0.04 -0.04 0.93 0.74 1xn7A11 LEU 26 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.69 1xn7A11 LEU 26 HB2 -0.02 -0.06 0.19 -0.04 1.64 1.70 1xn7A11 ASN 27 H -0.01 0.88 -0.17 -0.55 8.53 8.68 1xn7A11 ASN 27 HA -0.01 -0.05 0.39 -0.75 4.76 4.34 1xn7A11 ASN 27 HB3 -0.01 0.00 0.13 -0.04 2.79 2.87 1xn7A11 ASN 27 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1xn7A11 ASN 27 HD22 -0.00 -0.06 0.03 -0.04 7.74 7.66 1xn7A11 ASN 27 HB2 -0.01 0.01 -0.15 -0.04 2.88 2.69 1xn7A11 THR 28 H -0.01 0.66 -0.49 -0.55 8.28 7.89 1xn7A11 THR 28 HA -0.01 0.16 0.68 -0.75 4.39 4.46 1xn7A11 THR 28 HB -0.02 0.03 -0.01 -0.04 4.32 4.28 1xn7A11 THR 28 HG23 -0.03 -0.04 -0.20 -0.04 1.22 0.91 1xn7A11 PRO 29 HA -0.00 0.10 0.49 -0.51 4.44 4.52 1xn7A11 PRO 29 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 1xn7A11 PRO 29 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 1xn7A11 PRO 29 HD3 -0.01 0.25 0.20 -0.04 3.65 4.05 1xn7A11 PRO 29 HB2 -0.01 -0.01 -0.15 -0.04 2.28 2.07 1xn7A11 PRO 29 HG2 -0.01 0.00 -0.05 -0.04 2.03 1.93 1xn7A11 PRO 29 HD2 -0.02 0.02 0.13 -0.04 3.68 3.76 1xn7A11 GLN 30 H 0.00 0.19 0.12 -0.55 8.47 8.24 1xn7A11 GLN 30 HA 0.00 0.00 0.31 -0.75 4.36 3.93 1xn7A11 GLN 30 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1xn7A11 GLN 30 HG3 0.04 0.06 0.04 -0.04 2.39 2.49 1xn7A11 GLN 30 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 1xn7A11 GLN 30 HE22 0.05 0.09 -0.06 -0.04 7.69 7.72 1xn7A11 GLN 30 HB2 0.02 0.07 0.17 -0.04 2.15 2.36 1xn7A11 GLN 30 HG2 0.03 -0.01 0.05 -0.04 2.40 2.42 1xn7A11 PRO 31 HA -0.00 0.03 0.46 -0.51 4.44 4.42 1xn7A11 PRO 31 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1xn7A11 PRO 31 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1xn7A11 PRO 31 HD3 0.01 0.08 0.11 -0.04 3.65 3.81 1xn7A11 PRO 31 HB2 -0.00 0.07 0.19 -0.04 2.28 2.50 1xn7A11 PRO 31 HG2 0.00 0.08 0.00 -0.04 2.03 2.07 1xn7A11 PRO 31 HD2 -0.00 0.01 -0.21 -0.04 3.68 3.44 1xn7A11 MET 32 H -0.03 0.43 -0.26 -0.55 8.47 8.06 1xn7A11 MET 32 HA -0.03 0.18 0.77 -0.75 4.52 4.68 1xn7A11 MET 32 HB3 -0.03 -0.01 -0.02 -0.04 2.03 1.92 1xn7A11 MET 32 HG3 -0.02 0.04 -0.01 -0.04 2.56 2.53 1xn7A11 MET 32 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 1xn7A11 MET 32 HB2 -0.02 0.06 -0.26 -0.04 2.15 1.89 1xn7A11 MET 32 HG2 -0.03 -0.01 0.10 -0.04 2.63 2.66 1xn7A11 ILE 33 H -0.06 0.37 0.18 -0.55 8.25 8.19 1xn7A11 ILE 33 HA -0.11 0.11 0.52 -0.75 4.18 3.95 1xn7A11 ILE 33 HB -0.09 0.02 0.10 -0.04 1.89 1.89 1xn7A11 ILE 33 HG13 -0.05 0.02 -0.14 -0.04 1.21 1.00 1xn7A11 ILE 33 HG23 -0.16 -0.02 -0.03 -0.04 0.93 0.68 1xn7A11 ILE 33 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 1xn7A11 ILE 33 HG12 -0.05 0.11 -0.04 -0.04 1.49 1.47 1xn7A11 ASN 34 H -0.10 0.26 0.04 -0.55 8.53 8.19 1xn7A11 ASN 34 HA -0.35 0.07 0.34 -0.75 4.76 4.07 1xn7A11 ASN 34 HB3 -0.02 0.07 -0.06 -0.04 2.79 2.74 1xn7A11 ASN 34 HD21 0.17 -0.02 0.02 -0.04 7.03 7.16 1xn7A11 ASN 34 HD22 0.05 0.02 0.03 -0.04 7.74 7.81 1xn7A11 ASN 34 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.82 1xn7A11 ALA 35 H -0.09 0.12 -0.52 -0.55 8.40 7.36 1xn7A11 ALA 35 HA -0.06 0.08 0.33 -0.75 4.34 3.93 1xn7A11 ALA 35 HB3 -0.05 0.08 -0.00 -0.04 1.41 1.40 1xn7A11 MET 36 H -0.12 0.29 -0.23 -0.55 8.47 7.85 1xn7A11 MET 36 HA -0.09 0.05 0.44 -0.75 4.52 4.17 1xn7A11 MET 36 HB3 -0.09 -0.06 0.06 -0.04 2.03 1.90 1xn7A11 MET 36 HG3 -0.09 0.01 0.13 -0.04 2.56 2.57 1xn7A11 MET 36 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 1xn7A11 MET 36 HB2 -0.15 0.09 0.13 -0.04 2.15 2.17 1xn7A11 MET 36 HG2 -0.08 -0.00 0.10 -0.04 2.63 2.61 1xn7A11 LEU 37 H -0.34 0.72 -0.04 -0.55 8.37 8.16 1xn7A11 LEU 37 HA -0.37 -0.02 0.36 -0.75 4.35 3.57 1xn7A11 LEU 37 HB3 -2.24 0.00 -0.02 -0.04 1.64 -0.65 1xn7A11 LEU 37 HG -0.51 0.05 0.00 -0.04 1.64 1.15 1xn7A11 LEU 37 HD13 -1.09 -0.03 -0.11 -0.04 0.93 -0.34 1xn7A11 LEU 37 HD23 -0.34 -0.00 -0.04 -0.04 0.89 0.47 1xn7A11 LEU 37 HB2 -1.08 0.08 0.13 -0.04 1.64 0.73 1xn7A11 GLN 38 H -0.24 0.53 -0.34 -0.55 8.47 7.87 1xn7A11 GLN 38 HA 0.01 0.03 0.39 -0.75 4.36 4.04 1xn7A11 GLN 38 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1xn7A11 GLN 38 HG3 0.07 -0.02 -0.00 -0.04 2.39 2.40 1xn7A11 GLN 38 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 1xn7A11 GLN 38 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1xn7A11 GLN 38 HB2 -0.06 0.14 0.16 -0.04 2.15 2.35 1xn7A11 GLN 38 HG2 0.08 -0.03 0.06 -0.04 2.40 2.47 1xn7A11 GLN 39 H -0.07 0.45 -0.09 -0.55 8.47 8.20 1xn7A11 GLN 39 HA -0.01 0.04 0.42 -0.75 4.36 4.05 1xn7A11 GLN 39 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 1xn7A11 GLN 39 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.39 1xn7A11 GLN 39 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1xn7A11 GLN 39 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1xn7A11 GLN 39 HB2 -0.05 0.10 0.21 -0.04 2.15 2.37 1xn7A11 GLN 39 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 1xn7A11 LEU 40 H -0.06 0.70 -0.04 -0.55 8.37 8.43 1xn7A11 LEU 40 HA -0.00 0.03 0.44 -0.75 4.35 4.06 1xn7A11 LEU 40 HB3 0.00 -0.17 0.10 -0.04 1.64 1.53 1xn7A11 LEU 40 HG -0.06 0.21 0.05 -0.04 1.64 1.79 1xn7A11 LEU 40 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1xn7A11 LEU 40 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1xn7A11 LEU 40 HB2 -0.04 0.12 0.13 -0.04 1.64 1.80 1xn7A11 GLU 41 H 0.02 0.64 -0.23 -0.55 8.60 8.48 1xn7A11 GLU 41 HA 0.12 0.05 0.38 -0.75 4.29 4.09 1xn7A11 GLU 41 HB3 0.15 0.09 0.19 -0.04 1.99 2.37 1xn7A11 GLU 41 HG3 0.24 -0.08 -0.05 -0.04 2.34 2.41 1xn7A11 GLU 41 HB2 0.33 -0.01 0.05 -0.04 2.09 2.42 1xn7A11 GLU 41 HG2 0.13 0.04 -0.09 -0.04 2.34 2.37 1xn7A11 SER 42 H 0.04 0.71 -0.02 -0.55 8.46 8.64 1xn7A11 SER 42 HA 0.04 -0.01 0.35 -0.75 4.49 4.11 1xn7A11 SER 42 HB3 0.02 0.05 0.16 -0.04 3.93 4.11 1xn7A11 SER 42 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 1xn7A11 MET 43 H 0.02 0.51 -0.14 -0.55 8.47 8.31 1xn7A11 MET 43 HA 0.01 -0.00 0.41 -0.75 4.52 4.19 1xn7A11 MET 43 HB3 0.01 -0.04 -0.05 -0.04 2.03 1.91 1xn7A11 MET 43 HG3 0.00 0.09 0.03 -0.04 2.56 2.64 1xn7A11 MET 43 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1xn7A11 MET 43 HB2 0.01 0.00 0.17 -0.04 2.15 2.29 1xn7A11 MET 43 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1xn7A11 GLY 44 H 0.04 0.53 -0.04 -0.55 8.43 8.42 1xn7A11 GLY 44 HA2 0.04 0.09 0.30 -0.51 4.01 3.94 1xn7A11 GLY 44 HA3 0.03 0.12 0.88 -0.51 4.01 4.52 1xn7A11 LYS 45 H 0.04 0.47 0.22 -0.55 8.42 8.60 1xn7A11 LYS 45 HA 0.03 0.19 0.92 -0.75 4.32 4.70 1xn7A11 LYS 45 HB3 0.02 -0.02 0.05 -0.04 1.79 1.79 1xn7A11 LYS 45 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 1xn7A11 LYS 45 HD3 0.01 0.13 -0.31 -0.04 1.68 1.48 1xn7A11 LYS 45 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1xn7A11 LYS 45 HB2 0.02 -0.14 0.14 -0.04 1.87 1.85 1xn7A11 LYS 45 HG2 0.02 0.06 -0.02 -0.04 1.46 1.48 1xn7A11 LYS 45 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1xn7A11 LYS 45 HE2 0.01 0.05 -0.09 -0.04 2.99 2.91 1xn7A11 ALA 46 H 0.06 -0.02 -0.02 -0.55 8.40 7.88 1xn7A11 ALA 46 HA 0.09 0.05 0.80 -0.75 4.34 4.52 1xn7A11 ALA 46 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 1xn7A11 VAL 47 H 0.18 0.93 0.30 -0.55 8.24 9.10 1xn7A11 VAL 47 HA 0.11 0.15 0.74 -0.75 4.13 4.38 1xn7A11 VAL 47 HB 0.04 0.02 -0.02 -0.04 2.12 2.11 1xn7A11 VAL 47 HG13 0.05 0.07 -0.38 -0.04 0.97 0.68 1xn7A11 VAL 47 HG23 0.06 0.02 -0.44 -0.04 0.95 0.55 1xn7A11 ARG 48 H -0.03 0.14 0.12 -0.55 8.46 8.14 1xn7A11 ARG 48 HA -0.48 0.14 0.77 -0.75 4.34 4.02 1xn7A11 ARG 48 HB3 -0.32 0.04 -0.07 -0.04 1.80 1.40 1xn7A11 ARG 48 HG3 -0.31 -0.01 -0.02 -0.04 1.67 1.30 1xn7A11 ARG 48 HD3 -1.53 0.08 -0.02 -0.04 3.22 1.71 1xn7A11 ARG 48 HB2 -0.17 -0.02 0.12 -0.04 1.90 1.78 1xn7A11 ARG 48 HG2 -1.14 -0.03 -0.06 -0.04 1.67 0.40 1xn7A11 ARG 48 HD2 -0.51 0.01 -0.02 -0.04 3.22 2.66 1xn7A11 ILE 49 H -0.30 1.05 0.34 -0.55 8.25 8.79 1xn7A11 ILE 49 HA -0.04 0.19 0.89 -0.75 4.18 4.47 1xn7A11 ILE 49 HB 0.16 -0.16 -0.43 -0.04 1.89 1.42 1xn7A11 ILE 49 HG13 0.12 0.01 -0.30 -0.04 1.21 0.99 1xn7A11 ILE 49 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 1xn7A11 ILE 49 HD13 0.04 0.08 -0.16 -0.04 0.88 0.79 1xn7A11 ILE 49 HG12 0.06 -0.00 -0.58 -0.04 1.49 0.93 1xn7A11 GLN 50 H -0.06 0.22 0.14 -0.55 8.47 8.23 1xn7A11 GLN 50 HA -0.21 0.13 0.97 -0.75 4.36 4.50 1xn7A11 GLN 50 HB3 -0.10 0.01 0.04 -0.04 2.02 1.93 1xn7A11 GLN 50 HG3 -0.17 -0.19 0.06 -0.04 2.39 2.05 1xn7A11 GLN 50 HE21 -0.12 -0.04 -0.00 -0.04 6.97 6.77 1xn7A11 GLN 50 HE22 -0.08 -0.01 0.02 -0.04 7.69 7.57 1xn7A11 GLN 50 HB2 -0.12 0.00 -0.06 -0.04 2.15 1.93 1xn7A11 GLN 50 HG2 -0.14 0.22 -0.14 -0.04 2.40 2.30 1xn7A11 GLU 51 H -0.33 0.09 -0.03 -0.55 8.60 7.79 1xn7A11 GLU 51 HA -0.58 0.20 0.80 -0.75 4.29 3.96 1xn7A11 GLU 51 HB3 -0.48 0.01 0.02 -0.04 1.99 1.50 1xn7A11 GLU 51 HG3 -1.82 0.23 -0.02 -0.04 2.34 0.68 1xn7A11 GLU 51 HB2 -0.54 0.01 -0.04 -0.04 2.09 1.49 1xn7A11 GLU 51 HG2 -2.21 0.01 -0.08 -0.04 2.34 0.02 1xn7A11 GLU 52 H -0.28 0.09 0.11 -0.55 8.60 7.97 1xn7A11 GLU 52 HA -0.11 0.05 0.35 -0.75 4.29 3.83 1xn7A11 GLU 52 HB3 -0.08 0.09 0.10 -0.04 1.99 2.06 1xn7A11 GLU 52 HG3 -0.06 -0.03 0.09 -0.04 2.34 2.30 1xn7A11 GLU 52 HB2 -0.12 -0.07 0.19 -0.04 2.09 2.05 1xn7A11 GLU 52 HG2 -0.06 0.03 0.08 -0.04 2.34 2.34 1xn7A11 PRO 53 HA -0.09 0.06 0.51 -0.51 4.44 4.41 1xn7A11 PRO 53 HB3 -0.08 -0.00 0.15 -0.04 2.02 2.05 1xn7A11 PRO 53 HG3 -0.07 0.02 0.02 -0.04 2.03 1.95 1xn7A11 PRO 53 HD3 -0.10 0.17 -0.09 -0.04 3.65 3.59 1xn7A11 PRO 53 HB2 -0.06 -0.00 0.18 -0.04 2.28 2.36 1xn7A11 PRO 53 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.90 1xn7A11 PRO 53 HD2 -0.07 0.01 0.10 -0.04 3.68 3.67 1xn7A11 ASP 54 H -0.05 0.24 0.22 -0.55 8.40 8.26 1xn7A11 ASP 54 HA -0.04 0.16 0.79 -0.75 4.63 4.79 1xn7A11 ASP 54 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 1xn7A11 ASP 54 HB2 -0.04 0.05 -0.15 -0.04 2.71 2.53 1xn7A11 GLY 55 H -0.02 0.09 -0.02 -0.55 8.43 7.93 1xn7A11 GLY 55 HA2 -0.02 0.19 0.70 -0.51 4.01 4.37 1xn7A11 GLY 55 HA3 -0.02 -0.07 0.36 -0.51 4.01 3.77 1xn7A11 CYS 56 H -0.02 0.07 0.09 -0.55 8.50 8.09 1xn7A11 CYS 56 HA -0.01 -0.01 0.37 -0.75 4.58 4.18 1xn7A11 CYS 56 HB3 -0.01 -0.08 0.04 -0.04 2.97 2.88 1xn7A11 CYS 56 HB2 -0.01 0.24 -0.18 -0.04 2.97 2.98 1xn7A11 LEU 57 H -0.01 0.04 0.13 -0.55 8.37 7.98 1xn7A11 LEU 57 HA -0.01 0.22 0.75 -0.75 4.35 4.56 1xn7A11 LEU 57 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 1xn7A11 LEU 57 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1xn7A11 LEU 57 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1xn7A11 LEU 57 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1xn7A11 LEU 57 HB2 -0.01 -0.04 0.15 -0.04 1.64 1.70 1xn7A11 SER 58 H -0.01 0.05 0.06 -0.55 8.46 8.02 1xn7A11 SER 58 HA -0.01 0.02 0.35 -0.75 4.49 4.10 1xn7A11 SER 58 HB3 -0.01 0.10 0.19 -0.04 3.93 4.17 1xn7A11 SER 58 HB2 -0.01 -0.02 -0.36 -0.04 3.95 3.52 1xn7A11 GLY 59 H -0.01 0.78 0.03 -0.55 8.43 8.68 1xn7A11 GLY 59 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.73 1xn7A11 GLY 59 HA3 -0.01 0.02 0.26 -0.51 4.01 3.78 1xn7A11 SER 60 H -0.01 0.14 -0.18 -0.55 8.46 7.87 1xn7A11 SER 60 HA -0.00 0.13 0.71 -0.75 4.49 4.57 1xn7A11 SER 60 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.89 1xn7A11 SER 60 HB2 -0.01 -0.05 -0.15 -0.04 3.95 3.70 1xn7A11 CYS 61 H -0.00 0.15 0.04 -0.55 8.50 8.13 1xn7A11 CYS 61 HA -0.00 -0.02 0.32 -0.75 4.58 4.12 1xn7A11 CYS 61 HB3 -0.00 -0.05 0.02 -0.04 2.97 2.89 1xn7A11 CYS 61 HB2 -0.00 -0.01 0.17 -0.04 2.97 3.09 1xn7A11 LYS 62 H -0.01 -0.13 -0.43 -0.55 8.42 7.29 1xn7A11 LYS 62 HA -0.01 -0.10 0.32 -0.75 4.32 3.78 1xn7A11 LYS 62 HB3 -0.01 0.26 0.23 -0.04 1.79 2.24 1xn7A11 LYS 62 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 1xn7A11 LYS 62 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1xn7A11 LYS 62 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1xn7A11 LYS 62 HB2 -0.00 -0.10 -0.28 -0.04 1.87 1.45 1xn7A11 LYS 62 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1xn7A11 LYS 62 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1xn7A11 LYS 62 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1xn7A11 SER 63 H -0.01 0.10 0.13 -0.55 8.46 8.14 1xn7A11 SER 63 HA -0.01 0.24 0.90 -0.75 4.49 4.87 1xn7A11 SER 63 HB3 -0.01 0.04 0.03 -0.04 3.93 3.96 1xn7A11 SER 63 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.08 1xn7A11 CYS 64 H -0.01 0.25 0.03 -0.55 8.50 8.22 1xn7A11 CYS 64 HA -0.01 0.03 0.46 -0.75 4.58 4.31 1xn7A11 CYS 64 HB3 -0.01 0.05 0.02 -0.04 2.97 2.99 1xn7A11 CYS 64 HB2 -0.01 -0.04 -0.45 -0.04 2.97 2.43 1xn7A11 PRO 65 HA -0.01 0.16 0.48 -0.51 4.44 4.56 1xn7A11 PRO 65 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1xn7A11 PRO 65 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 1xn7A11 PRO 65 HD3 -0.01 0.14 0.09 -0.04 3.65 3.83 1xn7A11 PRO 65 HB2 -0.01 -0.09 0.02 -0.04 2.28 2.16 1xn7A11 PRO 65 HG2 -0.01 -0.02 -0.02 -0.04 2.03 1.93 1xn7A11 PRO 65 HD2 -0.01 0.11 0.13 -0.04 3.68 3.86 1xn7A11 GLU 66 H -0.01 0.15 -0.05 -0.55 8.60 8.15 1xn7A11 GLU 66 HA -0.01 0.23 0.95 -0.75 4.29 4.72 1xn7A11 GLU 66 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.09 1xn7A11 GLU 66 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.25 1xn7A11 GLU 66 HB2 -0.00 0.04 -0.04 -0.04 2.09 2.04 1xn7A11 GLU 66 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.35 1xn7A11 GLY 67 H -0.01 0.17 -0.16 -0.55 8.43 7.88 1xn7A11 GLY 67 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 1xn7A11 GLY 67 HA3 -0.01 0.05 0.30 -0.51 4.01 3.85 1xn7A11 LYS 68 H -0.01 0.14 0.04 -0.55 8.42 8.03 1xn7A11 LYS 68 HA -0.01 0.23 0.93 -0.75 4.32 4.72 1xn7A11 LYS 68 HB3 -0.01 -0.04 -0.19 -0.04 1.79 1.51 1xn7A11 LYS 68 HG3 -0.02 -0.09 -0.02 -0.04 1.46 1.30 1xn7A11 LYS 68 HD3 -0.02 0.19 -0.87 -0.04 1.68 0.93 1xn7A11 LYS 68 HE3 -0.02 -0.06 -0.08 -0.04 2.99 2.78 1xn7A11 LYS 68 HB2 -0.01 0.05 0.00 -0.04 1.87 1.86 1xn7A11 LYS 68 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1xn7A11 LYS 68 HD2 -0.03 -0.08 -0.21 -0.04 1.69 1.33 1xn7A11 LYS 68 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.87 1xn7A11 ALA 69 H -0.01 0.13 0.10 -0.55 8.40 8.08 1xn7A11 ALA 69 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1xn7A11 ALA 69 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1xn7A11 CYS 70 H -0.02 0.03 0.22 -0.55 8.50 8.18 1xn7A11 CYS 70 HA -0.04 0.03 0.34 -0.75 4.58 4.15 1xn7A11 CYS 70 HB3 -0.04 0.00 0.17 -0.04 2.97 3.07 1xn7A11 CYS 70 HB2 -0.06 -0.03 0.14 -0.04 2.97 2.99 1xn7A11 LEU 71 H -0.08 0.04 0.14 -0.55 8.37 7.92 1xn7A11 LEU 71 HA -0.08 0.11 0.36 -0.75 4.35 3.99 1xn7A11 LEU 71 HB3 -0.18 -0.02 -0.08 -0.04 1.64 1.32 1xn7A11 LEU 71 HG -0.11 0.11 -0.07 -0.04 1.64 1.53 1xn7A11 LEU 71 HD13 -0.10 0.00 -0.00 -0.04 0.93 0.79 1xn7A11 LEU 71 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.76 1xn7A11 LEU 71 HB2 -0.12 -0.04 0.06 -0.04 1.64 1.50 1xn7A11 ARG 72 H -0.13 0.12 0.09 -0.55 8.46 7.98 1xn7A11 ARG 72 HA -0.05 0.09 0.43 -0.75 4.34 4.06 1xn7A11 ARG 72 HB3 -0.08 -0.01 0.08 -0.04 1.80 1.75 1xn7A11 ARG 72 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 1xn7A11 ARG 72 HD3 0.11 -0.01 0.02 -0.04 3.22 3.30 1xn7A11 ARG 72 HB2 -0.13 -0.02 0.18 -0.04 1.90 1.89 1xn7A11 ARG 72 HG2 0.01 0.06 0.04 -0.04 1.67 1.73 1xn7A11 ARG 72 HD2 0.17 -0.03 -0.00 -0.04 3.22 3.32 1xn7A11 GLU 73 H -0.10 0.26 0.30 -0.55 8.60 8.52 1xn7A11 GLU 73 HA -0.24 -0.01 0.50 -0.75 4.29 3.78 1xn7A11 GLU 73 HB3 -0.36 0.13 0.11 -0.04 1.99 1.84 1xn7A11 GLU 73 HG3 -0.13 -0.05 0.05 -0.04 2.34 2.18 1xn7A11 GLU 73 HB2 -0.21 -0.11 0.13 -0.04 2.09 1.85 1xn7A11 GLU 73 HG2 -0.15 0.11 0.02 -0.04 2.34 2.28 1xn7A11 TRP 74 H -0.09 0.55 0.08 -0.55 7.97 7.96 1xn7A11 TRP 74 HA -0.04 0.04 0.72 -0.75 4.62 4.59 1xn7A11 TRP 74 HB3 -0.00 0.08 -0.19 -0.04 3.23 3.07 1xn7A11 TRP 74 HD1 0.03 0.01 -0.20 -0.04 7.22 7.02 1xn7A11 TRP 74 HE1 0.02 -0.05 -0.02 -0.04 10.20 10.11 1xn7A11 TRP 74 HE3 -0.01 0.03 -0.17 -0.04 7.59 7.39 1xn7A11 TRP 74 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.39 1xn7A11 TRP 74 HZ3 -0.00 0.03 -0.01 -0.04 7.13 7.11 1xn7A11 TRP 74 HH2 0.00 0.00 0.02 -0.04 7.19 7.17 1xn7A11 TRP 74 HB2 -0.07 -0.01 -0.23 -0.04 3.23 2.88 1xn7A11 TRP 75 H 0.32 0.52 0.17 -0.55 7.97 8.44 1xn7A11 TRP 75 HA 0.09 0.22 1.08 -0.75 4.62 5.25 1xn7A11 TRP 75 HB3 0.03 0.03 0.06 -0.04 3.23 3.31 1xn7A11 TRP 75 HD1 0.09 -0.16 -0.02 -0.04 7.22 7.09 1xn7A11 TRP 75 HE1 0.06 -0.03 -0.05 -0.04 10.20 10.14 1xn7A11 TRP 75 HE3 0.03 0.11 -0.09 -0.04 7.59 7.60 1xn7A11 TRP 75 HZ2 0.03 -0.02 -0.06 -0.04 7.44 7.35 1xn7A11 TRP 75 HZ3 0.02 0.04 -0.18 -0.04 7.13 6.97 1xn7A11 TRP 75 HH2 0.02 0.02 -0.12 -0.04 7.19 7.06 1xn7A11 TRP 75 HB2 0.03 0.03 0.09 -0.04 3.23 3.34 1xn7A11 ALA 76 H 0.27 0.65 0.35 -0.55 8.40 9.13 1xn7A11 ALA 76 HA 0.11 0.20 0.54 -0.75 4.34 4.44 1xn7A11 ALA 76 HB3 0.08 0.01 -0.09 -0.04 1.41 1.37 1xn7A11 LEU 77 H 0.06 0.24 0.10 -0.55 8.37 8.22 1xn7A11 LEU 77 HA 0.07 0.03 0.87 -0.75 4.35 4.57 1xn7A11 LEU 77 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1xn7A11 LEU 77 HG 0.04 0.08 -0.24 -0.04 1.64 1.47 1xn7A11 LEU 77 HD13 0.01 0.00 -0.14 -0.04 0.93 0.77 1xn7A11 LEU 77 HD23 0.04 -0.02 -0.23 -0.04 0.89 0.64 1xn7A11 LEU 77 HB2 0.03 0.12 -0.02 -0.04 1.64 1.72 1xn7A11 ARG 78 H 0.04 0.30 0.12 -0.55 8.46 8.37 1xn7A11 ARG 78 HA 0.04 0.08 0.12 -0.75 4.34 3.83 1xn7A11 ARG 78 HB3 0.03 -0.03 0.09 -0.04 1.80 1.85 1xn7A11 ARG 78 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1xn7A11 ARG 78 HD3 0.03 0.07 -0.06 -0.04 3.22 3.21 1xn7A11 ARG 78 HB2 0.04 0.25 0.03 -0.04 1.90 2.18 1xn7A11 ARG 78 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 1xn7A11 ARG 78 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.09