============================================================================= 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 -5.677 5.956 -2.832 -99.200 -91.000 TRP6 74 1.020 -5.706 7.533 -4.572 -99.200 -91.000 TRP 75 1.040 -7.507 -1.113 0.125 -99.200 -91.000 TRP6 75 1.020 -7.121 -3.403 -0.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn7A16 MET 1 HA -0.01 -0.13 0.22 -0.75 4.52 3.85 1xn7A16 MET 1 HB3 -0.01 -0.01 0.02 -0.04 2.03 1.99 1xn7A16 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1xn7A16 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1xn7A16 MET 1 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 1xn7A16 MET 1 HG2 -0.01 -0.05 -0.02 -0.04 2.63 2.50 1xn7A16 ALA 2 H -0.01 0.20 0.12 -0.55 8.40 8.17 1xn7A16 ALA 2 HA -0.02 0.01 0.50 -0.75 4.34 4.08 1xn7A16 ALA 2 HB3 -0.02 0.09 -0.01 -0.04 1.41 1.43 1xn7A16 SER 3 H -0.02 0.29 0.22 -0.55 8.46 8.41 1xn7A16 SER 3 HA -0.02 0.18 0.41 -0.75 4.49 4.30 1xn7A16 SER 3 HB3 -0.01 0.36 0.23 -0.04 3.93 4.46 1xn7A16 SER 3 HB2 -0.02 -0.13 0.19 -0.04 3.95 3.95 1xn7A16 LEU 4 H -0.02 0.27 0.18 -0.55 8.37 8.25 1xn7A16 LEU 4 HA -0.04 0.10 0.47 -0.75 4.35 4.13 1xn7A16 LEU 4 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 1xn7A16 LEU 4 HG -0.05 -0.03 0.06 -0.04 1.64 1.58 1xn7A16 LEU 4 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 1xn7A16 LEU 4 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1xn7A16 LEU 4 HB2 -0.03 0.03 0.18 -0.04 1.64 1.79 1xn7A16 ILE 5 H -0.02 0.12 -0.12 -0.55 8.25 7.68 1xn7A16 ILE 5 HA -0.01 0.13 0.42 -0.75 4.18 3.96 1xn7A16 ILE 5 HB -0.01 0.04 -0.02 -0.04 1.89 1.85 1xn7A16 ILE 5 HG13 -0.01 0.10 0.01 -0.04 1.21 1.28 1xn7A16 ILE 5 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 1xn7A16 ILE 5 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1xn7A16 ILE 5 HG12 -0.01 -0.07 0.07 -0.04 1.49 1.43 1xn7A16 GLN 6 H -0.02 0.04 -0.49 -0.55 8.47 7.46 1xn7A16 GLN 6 HA -0.02 0.11 0.35 -0.75 4.36 4.05 1xn7A16 GLN 6 HB3 -0.02 0.11 -0.05 -0.04 2.02 2.02 1xn7A16 GLN 6 HG3 -0.01 -0.06 -0.14 -0.04 2.39 2.14 1xn7A16 GLN 6 HE21 -0.02 -0.08 -0.10 -0.04 6.97 6.73 1xn7A16 GLN 6 HE22 -0.01 0.18 -0.15 -0.04 7.69 7.67 1xn7A16 GLN 6 HB2 -0.02 -0.02 0.18 -0.04 2.15 2.25 1xn7A16 GLN 6 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.30 1xn7A16 VAL 7 H -0.03 0.38 -0.05 -0.55 8.24 8.00 1xn7A16 VAL 7 HA -0.03 0.09 0.40 -0.75 4.13 3.84 1xn7A16 VAL 7 HB -0.04 0.00 0.06 -0.04 2.12 2.10 1xn7A16 VAL 7 HG13 -0.05 0.05 0.12 -0.04 0.97 1.05 1xn7A16 VAL 7 HG23 -0.05 -0.02 -0.05 -0.04 0.95 0.79 1xn7A16 ARG 8 H -0.02 0.48 -0.29 -0.55 8.46 8.09 1xn7A16 ARG 8 HA -0.00 0.05 0.36 -0.75 4.34 3.99 1xn7A16 ARG 8 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.70 1xn7A16 ARG 8 HG3 -0.02 0.11 -0.02 -0.04 1.67 1.69 1xn7A16 ARG 8 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1xn7A16 ARG 8 HB2 -0.01 -0.04 0.20 -0.04 1.90 2.00 1xn7A16 ARG 8 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1xn7A16 ARG 8 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 1xn7A16 ASP 9 H -0.01 1.00 0.03 -0.55 8.40 8.87 1xn7A16 ASP 9 HA -0.01 0.02 0.37 -0.75 4.63 4.25 1xn7A16 ASP 9 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 1xn7A16 ASP 9 HB2 -0.01 0.11 0.16 -0.04 2.71 2.93 1xn7A16 LEU 10 H -0.02 0.69 -0.16 -0.55 8.37 8.34 1xn7A16 LEU 10 HA -0.02 -0.03 0.44 -0.75 4.35 3.98 1xn7A16 LEU 10 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.53 1xn7A16 LEU 10 HG -0.03 -0.01 -0.01 -0.04 1.64 1.56 1xn7A16 LEU 10 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 1xn7A16 LEU 10 HD23 -0.02 0.07 0.01 -0.04 0.89 0.90 1xn7A16 LEU 10 HB2 -0.02 0.22 0.19 -0.04 1.64 1.99 1xn7A16 LEU 11 H -0.01 0.62 -0.22 -0.55 8.37 8.21 1xn7A16 LEU 11 HA -0.01 0.20 0.30 -0.75 4.35 4.08 1xn7A16 LEU 11 HB3 0.03 -0.16 -0.10 -0.04 1.64 1.36 1xn7A16 LEU 11 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1xn7A16 LEU 11 HD13 0.04 -0.07 -0.20 -0.04 0.93 0.65 1xn7A16 LEU 11 HD23 0.06 -0.04 -0.06 -0.04 0.89 0.81 1xn7A16 LEU 11 HB2 0.01 0.09 0.21 -0.04 1.64 1.91 1xn7A16 ALA 12 H -0.00 0.30 -0.67 -0.55 8.40 7.47 1xn7A16 ALA 12 HA 0.01 0.04 0.66 -0.75 4.34 4.30 1xn7A16 ALA 12 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 1xn7A16 LEU 13 H -0.01 1.05 0.30 -0.55 8.37 9.16 1xn7A16 LEU 13 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 1xn7A16 LEU 13 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.58 1xn7A16 LEU 13 HG -0.01 0.17 0.06 -0.04 1.64 1.82 1xn7A16 LEU 13 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1xn7A16 LEU 13 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1xn7A16 LEU 13 HB2 -0.02 -0.06 0.18 -0.04 1.64 1.70 1xn7A16 ARG 14 H -0.03 0.56 0.14 -0.55 8.46 8.58 1xn7A16 ARG 14 HA -0.04 0.01 0.49 -0.75 4.34 4.04 1xn7A16 ARG 14 HB3 -0.08 -0.05 0.00 -0.04 1.80 1.63 1xn7A16 ARG 14 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.56 1xn7A16 ARG 14 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20 1xn7A16 ARG 14 HB2 -0.05 0.14 -0.04 -0.04 1.90 1.90 1xn7A16 ARG 14 HG2 -0.04 -0.07 -0.02 -0.04 1.67 1.49 1xn7A16 ARG 14 HD2 -0.03 0.04 -0.33 -0.04 3.22 2.86 1xn7A16 GLY 15 H -0.02 -0.05 -1.24 -0.55 8.43 6.57 1xn7A16 GLY 15 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 1xn7A16 GLY 15 HA3 -0.02 -0.08 0.44 -0.51 4.01 3.84 1xn7A16 ARG 16 H -0.00 0.00 0.21 -0.55 8.46 8.12 1xn7A16 ARG 16 HA 0.02 0.10 0.59 -0.75 4.34 4.31 1xn7A16 ARG 16 HB3 0.06 -0.02 0.13 -0.04 1.80 1.93 1xn7A16 ARG 16 HG3 0.19 -0.04 -0.03 -0.04 1.67 1.75 1xn7A16 ARG 16 HD3 -0.05 0.10 0.17 -0.04 3.22 3.41 1xn7A16 ARG 16 HB2 0.12 -0.06 -0.05 -0.04 1.90 1.86 1xn7A16 ARG 16 HG2 -0.01 -0.02 -0.26 -0.04 1.67 1.35 1xn7A16 ARG 16 HD2 0.03 -0.01 0.16 -0.04 3.22 3.35 1xn7A16 MET 17 H -0.05 0.70 0.43 -0.55 8.47 9.01 1xn7A16 MET 17 HA -1.04 -0.01 0.42 -0.75 4.52 3.14 1xn7A16 MET 17 HB3 -0.18 -0.01 -0.16 -0.04 2.03 1.64 1xn7A16 MET 17 HG3 -0.31 -0.05 0.08 -0.04 2.56 2.24 1xn7A16 MET 17 HE3 -0.26 0.03 0.04 -0.04 2.10 1.87 1xn7A16 MET 17 HB2 -0.30 0.39 -0.22 -0.04 2.15 1.98 1xn7A16 MET 17 HG2 -0.23 -0.00 -0.02 -0.04 2.63 2.34 1xn7A16 GLU 18 H -0.78 0.15 0.17 -0.55 8.60 7.60 1xn7A16 GLU 18 HA 0.24 0.12 0.60 -0.75 4.29 4.49 1xn7A16 GLU 18 HB3 0.40 0.16 0.12 -0.04 1.99 2.63 1xn7A16 GLU 18 HG3 0.09 -0.06 -0.03 -0.04 2.34 2.30 1xn7A16 GLU 18 HB2 0.25 -0.06 0.15 -0.04 2.09 2.40 1xn7A16 GLU 18 HG2 -0.08 -0.12 0.06 -0.04 2.34 2.16 1xn7A16 ALA 19 H 0.25 0.23 0.22 -0.55 8.40 8.55 1xn7A16 ALA 19 HA 0.02 0.16 0.46 -0.75 4.34 4.22 1xn7A16 ALA 19 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1xn7A16 ALA 20 H 0.09 0.12 -0.06 -0.55 8.40 8.01 1xn7A16 ALA 20 HA 0.03 0.05 0.34 -0.75 4.34 4.01 1xn7A16 ALA 20 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1xn7A16 GLN 21 H -0.00 0.13 -0.64 -0.55 8.47 7.40 1xn7A16 GLN 21 HA -0.02 0.11 0.53 -0.75 4.36 4.23 1xn7A16 GLN 21 HB3 -0.08 0.08 -0.07 -0.04 2.02 1.91 1xn7A16 GLN 21 HG3 -0.09 -0.01 0.02 -0.04 2.39 2.27 1xn7A16 GLN 21 HE21 -0.04 0.03 -0.00 -0.04 6.97 6.91 1xn7A16 GLN 21 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.58 1xn7A16 GLN 21 HB2 -0.10 0.09 0.09 -0.04 2.15 2.19 1xn7A16 GLN 21 HG2 -0.02 -0.05 -0.05 -0.04 2.40 2.24 1xn7A16 ILE 22 H -0.03 0.35 0.03 -0.55 8.25 8.04 1xn7A16 ILE 22 HA -0.03 0.06 0.34 -0.75 4.18 3.80 1xn7A16 ILE 22 HB -0.02 -0.07 0.13 -0.04 1.89 1.88 1xn7A16 ILE 22 HG13 -0.05 0.00 -0.02 -0.04 1.21 1.10 1xn7A16 ILE 22 HG23 -0.03 0.01 0.01 -0.04 0.93 0.87 1xn7A16 ILE 22 HD13 0.01 0.01 -0.28 -0.04 0.88 0.57 1xn7A16 ILE 22 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.40 1xn7A16 SER 23 H -0.01 0.96 -0.25 -0.55 8.46 8.60 1xn7A16 SER 23 HA -0.02 -0.05 0.27 -0.75 4.49 3.94 1xn7A16 SER 23 HB3 -0.01 -0.16 -0.14 -0.04 3.93 3.58 1xn7A16 SER 23 HB2 -0.01 0.12 -0.45 -0.04 3.95 3.57 1xn7A16 GLN 24 H -0.01 0.35 -0.19 -0.55 8.47 8.07 1xn7A16 GLN 24 HA -0.01 0.04 0.36 -0.75 4.36 3.99 1xn7A16 GLN 24 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1xn7A16 GLN 24 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1xn7A16 GLN 24 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1xn7A16 GLN 24 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1xn7A16 GLN 24 HB2 -0.01 0.10 0.27 -0.04 2.15 2.47 1xn7A16 GLN 24 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 1xn7A16 THR 25 H -0.02 0.54 -0.22 -0.55 8.28 8.03 1xn7A16 THR 25 HA -0.02 -0.01 0.36 -0.75 4.39 3.97 1xn7A16 THR 25 HB -0.02 0.25 0.14 -0.04 4.32 4.65 1xn7A16 THR 25 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1xn7A16 LEU 26 H -0.02 0.32 -0.37 -0.55 8.37 7.75 1xn7A16 LEU 26 HA -0.01 0.19 0.87 -0.75 4.35 4.64 1xn7A16 LEU 26 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.57 1xn7A16 LEU 26 HG -0.02 0.16 0.14 -0.04 1.64 1.88 1xn7A16 LEU 26 HD13 -0.02 -0.10 0.06 -0.04 0.93 0.82 1xn7A16 LEU 26 HD23 -0.02 -0.09 -0.07 -0.04 0.89 0.67 1xn7A16 LEU 26 HB2 -0.02 0.11 0.40 -0.04 1.64 2.09 1xn7A16 ASN 27 H -0.01 0.78 -0.42 -0.55 8.53 8.34 1xn7A16 ASN 27 HA -0.01 -0.02 0.35 -0.75 4.76 4.33 1xn7A16 ASN 27 HB3 -0.01 0.05 0.05 -0.04 2.79 2.84 1xn7A16 ASN 27 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 1xn7A16 ASN 27 HD22 -0.00 -0.07 0.03 -0.04 7.74 7.65 1xn7A16 ASN 27 HB2 -0.01 -0.00 -0.09 -0.04 2.88 2.74 1xn7A16 THR 28 H -0.01 0.68 -0.60 -0.55 8.28 7.80 1xn7A16 THR 28 HA -0.01 0.15 0.64 -0.75 4.39 4.42 1xn7A16 THR 28 HB -0.02 0.05 0.05 -0.04 4.32 4.36 1xn7A16 THR 28 HG23 -0.02 -0.04 -0.23 -0.04 1.22 0.88 1xn7A16 PRO 29 HA -0.00 0.09 0.48 -0.51 4.44 4.49 1xn7A16 PRO 29 HB3 -0.00 0.07 0.03 -0.04 2.02 2.08 1xn7A16 PRO 29 HG3 -0.01 0.09 0.04 -0.04 2.03 2.10 1xn7A16 PRO 29 HD3 -0.01 0.28 0.21 -0.04 3.65 4.09 1xn7A16 PRO 29 HB2 -0.00 -0.01 -0.13 -0.04 2.28 2.09 1xn7A16 PRO 29 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 1xn7A16 PRO 29 HD2 -0.01 0.01 0.12 -0.04 3.68 3.75 1xn7A16 GLN 30 H 0.00 0.20 0.12 -0.55 8.47 8.25 1xn7A16 GLN 30 HA 0.00 -0.01 0.28 -0.75 4.36 3.89 1xn7A16 GLN 30 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1xn7A16 GLN 30 HG3 0.03 0.06 0.06 -0.04 2.39 2.50 1xn7A16 GLN 30 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 1xn7A16 GLN 30 HE22 0.04 0.09 -0.04 -0.04 7.69 7.74 1xn7A16 GLN 30 HB2 0.01 0.07 0.17 -0.04 2.15 2.36 1xn7A16 GLN 30 HG2 0.03 -0.01 0.08 -0.04 2.40 2.45 1xn7A16 PRO 31 HA -0.01 0.01 0.47 -0.51 4.44 4.40 1xn7A16 PRO 31 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1xn7A16 PRO 31 HG3 0.00 0.05 0.02 -0.04 2.03 2.07 1xn7A16 PRO 31 HD3 0.01 0.07 0.06 -0.04 3.65 3.75 1xn7A16 PRO 31 HB2 -0.00 0.07 0.19 -0.04 2.28 2.49 1xn7A16 PRO 31 HG2 -0.00 0.08 -0.01 -0.04 2.03 2.06 1xn7A16 PRO 31 HD2 -0.00 -0.01 -0.36 -0.04 3.68 3.27 1xn7A16 MET 32 H -0.03 0.37 -0.16 -0.55 8.47 8.10 1xn7A16 MET 32 HA -0.03 0.16 0.76 -0.75 4.52 4.66 1xn7A16 MET 32 HB3 -0.03 -0.04 -0.04 -0.04 2.03 1.89 1xn7A16 MET 32 HG3 -0.02 0.05 0.01 -0.04 2.56 2.56 1xn7A16 MET 32 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1xn7A16 MET 32 HB2 -0.02 0.09 -0.23 -0.04 2.15 1.95 1xn7A16 MET 32 HG2 -0.03 -0.07 0.09 -0.04 2.63 2.58 1xn7A16 ILE 33 H -0.04 0.34 0.17 -0.55 8.25 8.17 1xn7A16 ILE 33 HA -0.08 0.12 0.58 -0.75 4.18 4.05 1xn7A16 ILE 33 HB -0.06 0.01 0.10 -0.04 1.89 1.90 1xn7A16 ILE 33 HG13 -0.04 0.06 -0.14 -0.04 1.21 1.05 1xn7A16 ILE 33 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1xn7A16 ILE 33 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.72 1xn7A16 ILE 33 HG12 -0.04 0.06 -0.07 -0.04 1.49 1.41 1xn7A16 ASN 34 H -0.07 0.29 0.10 -0.55 8.53 8.31 1xn7A16 ASN 34 HA -0.24 0.05 0.33 -0.75 4.76 4.15 1xn7A16 ASN 34 HB3 -0.05 0.07 -0.05 -0.04 2.79 2.72 1xn7A16 ASN 34 HD21 0.09 -0.03 0.04 -0.04 7.03 7.09 1xn7A16 ASN 34 HD22 -0.06 0.01 0.05 -0.04 7.74 7.70 1xn7A16 ASN 34 HB2 -0.04 -0.00 0.05 -0.04 2.88 2.84 1xn7A16 ALA 35 H -0.08 0.11 -0.63 -0.55 8.40 7.25 1xn7A16 ALA 35 HA -0.07 0.08 0.33 -0.75 4.34 3.93 1xn7A16 ALA 35 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.34 1xn7A16 MET 36 H -0.11 0.26 -0.20 -0.55 8.47 7.87 1xn7A16 MET 36 HA -0.09 0.07 0.46 -0.75 4.52 4.21 1xn7A16 MET 36 HB3 -0.08 -0.06 0.07 -0.04 2.03 1.92 1xn7A16 MET 36 HG3 -0.07 0.01 0.15 -0.04 2.56 2.60 1xn7A16 MET 36 HE3 -0.04 -0.01 -0.13 -0.04 2.10 1.89 1xn7A16 MET 36 HB2 -0.12 0.06 0.16 -0.04 2.15 2.21 1xn7A16 MET 36 HG2 -0.07 0.01 0.11 -0.04 2.63 2.63 1xn7A16 LEU 37 H -0.27 0.72 0.02 -0.55 8.37 8.29 1xn7A16 LEU 37 HA -0.37 -0.01 0.38 -0.75 4.35 3.60 1xn7A16 LEU 37 HB3 -1.72 0.02 -0.00 -0.04 1.64 -0.11 1xn7A16 LEU 37 HG -0.33 0.01 -0.01 -0.04 1.64 1.27 1xn7A16 LEU 37 HD13 -0.53 -0.02 -0.11 -0.04 0.93 0.23 1xn7A16 LEU 37 HD23 -0.26 0.01 -0.05 -0.04 0.89 0.55 1xn7A16 LEU 37 HB2 -0.78 0.05 0.09 -0.04 1.64 0.95 1xn7A16 GLN 38 H -0.26 0.53 -0.42 -0.55 8.47 7.77 1xn7A16 GLN 38 HA -0.14 0.01 0.39 -0.75 4.36 3.86 1xn7A16 GLN 38 HB3 -0.06 0.04 0.00 -0.04 2.02 1.97 1xn7A16 GLN 38 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 1xn7A16 GLN 38 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1xn7A16 GLN 38 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1xn7A16 GLN 38 HB2 -0.11 0.21 0.18 -0.04 2.15 2.39 1xn7A16 GLN 38 HG2 0.01 -0.03 0.07 -0.04 2.40 2.40 1xn7A16 GLN 39 H -0.11 0.37 -0.25 -0.55 8.47 7.94 1xn7A16 GLN 39 HA -0.03 0.07 0.51 -0.75 4.36 4.15 1xn7A16 GLN 39 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 1xn7A16 GLN 39 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1xn7A16 GLN 39 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 1xn7A16 GLN 39 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1xn7A16 GLN 39 HB2 -0.06 0.10 0.22 -0.04 2.15 2.37 1xn7A16 GLN 39 HG2 -0.02 0.00 0.07 -0.04 2.40 2.41 1xn7A16 LEU 40 H -0.10 0.56 0.02 -0.55 8.37 8.30 1xn7A16 LEU 40 HA -0.01 0.03 0.44 -0.75 4.35 4.05 1xn7A16 LEU 40 HB3 -0.00 -0.15 0.09 -0.04 1.64 1.53 1xn7A16 LEU 40 HG -0.07 0.15 0.04 -0.04 1.64 1.72 1xn7A16 LEU 40 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1xn7A16 LEU 40 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1xn7A16 LEU 40 HB2 -0.09 0.11 0.14 -0.04 1.64 1.76 1xn7A16 GLU 41 H -0.06 0.65 -0.22 -0.55 8.60 8.43 1xn7A16 GLU 41 HA 0.17 0.00 0.32 -0.75 4.29 4.03 1xn7A16 GLU 41 HB3 0.09 0.12 0.13 -0.04 1.99 2.29 1xn7A16 GLU 41 HG3 0.41 -0.06 -0.04 -0.04 2.34 2.61 1xn7A16 GLU 41 HB2 0.23 0.00 0.06 -0.04 2.09 2.34 1xn7A16 GLU 41 HG2 0.18 0.03 -0.10 -0.04 2.34 2.41 1xn7A16 SER 42 H 0.02 0.40 -0.20 -0.55 8.46 8.14 1xn7A16 SER 42 HA 0.04 0.00 0.34 -0.75 4.49 4.12 1xn7A16 SER 42 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1xn7A16 SER 42 HB2 0.01 0.08 0.19 -0.04 3.95 4.19 1xn7A16 MET 43 H 0.01 0.43 -0.12 -0.55 8.47 8.25 1xn7A16 MET 43 HA 0.01 -0.00 0.39 -0.75 4.52 4.17 1xn7A16 MET 43 HB3 0.01 -0.04 -0.04 -0.04 2.03 1.92 1xn7A16 MET 43 HG3 -0.00 0.07 0.03 -0.04 2.56 2.62 1xn7A16 MET 43 HE3 -0.01 -0.02 -0.04 -0.04 2.10 2.00 1xn7A16 MET 43 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 1xn7A16 MET 43 HG2 0.00 -0.02 0.03 -0.04 2.63 2.61 1xn7A16 GLY 44 H 0.04 0.64 -0.03 -0.55 8.43 8.53 1xn7A16 GLY 44 HA2 0.06 0.08 0.31 -0.51 4.01 3.94 1xn7A16 GLY 44 HA3 0.04 0.12 0.78 -0.51 4.01 4.43 1xn7A16 LYS 45 H 0.05 0.22 0.18 -0.55 8.42 8.31 1xn7A16 LYS 45 HA 0.03 0.20 0.84 -0.75 4.32 4.65 1xn7A16 LYS 45 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1xn7A16 LYS 45 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 1xn7A16 LYS 45 HD3 0.02 0.13 -0.31 -0.04 1.68 1.47 1xn7A16 LYS 45 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.86 1xn7A16 LYS 45 HB2 0.02 -0.09 0.09 -0.04 1.87 1.85 1xn7A16 LYS 45 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 1xn7A16 LYS 45 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 1xn7A16 LYS 45 HE2 0.01 0.03 -0.07 -0.04 2.99 2.91 1xn7A16 ALA 46 H 0.08 -0.02 0.03 -0.55 8.40 7.94 1xn7A16 ALA 46 HA 0.09 0.00 0.79 -0.75 4.34 4.47 1xn7A16 ALA 46 HB3 0.17 -0.02 0.08 -0.04 1.41 1.60 1xn7A16 VAL 47 H 0.16 0.61 0.10 -0.55 8.24 8.56 1xn7A16 VAL 47 HA 0.09 0.18 0.80 -0.75 4.13 4.45 1xn7A16 VAL 47 HB 0.03 0.03 -0.02 -0.04 2.12 2.11 1xn7A16 VAL 47 HG13 0.05 -0.02 -0.44 -0.04 0.97 0.52 1xn7A16 VAL 47 HG23 0.06 0.01 -0.35 -0.04 0.95 0.63 1xn7A16 ARG 48 H -0.05 0.15 0.11 -0.55 8.46 8.12 1xn7A16 ARG 48 HA -0.48 0.15 0.76 -0.75 4.34 4.03 1xn7A16 ARG 48 HB3 -0.32 0.04 -0.07 -0.04 1.80 1.41 1xn7A16 ARG 48 HG3 -0.36 -0.00 -0.02 -0.04 1.67 1.25 1xn7A16 ARG 48 HD3 -0.99 0.09 0.00 -0.04 3.22 2.28 1xn7A16 ARG 48 HB2 -0.19 -0.02 0.12 -0.04 1.90 1.76 1xn7A16 ARG 48 HG2 -1.34 -0.01 -0.04 -0.04 1.67 0.24 1xn7A16 ARG 48 HD2 -0.40 -0.01 -0.02 -0.04 3.22 2.75 1xn7A16 ILE 49 H -0.26 0.92 0.27 -0.55 8.25 8.63 1xn7A16 ILE 49 HA -0.04 0.21 0.89 -0.75 4.18 4.49 1xn7A16 ILE 49 HB 0.19 -0.16 -0.33 -0.04 1.89 1.55 1xn7A16 ILE 49 HG13 0.12 -0.02 -0.34 -0.04 1.21 0.92 1xn7A16 ILE 49 HG23 0.23 0.01 -0.13 -0.04 0.93 1.01 1xn7A16 ILE 49 HD13 0.07 0.02 -0.07 -0.04 0.88 0.85 1xn7A16 ILE 49 HG12 0.04 0.00 -0.71 -0.04 1.49 0.78 1xn7A16 GLN 50 H -0.06 0.21 0.14 -0.55 8.47 8.21 1xn7A16 GLN 50 HA -0.23 0.13 0.95 -0.75 4.36 4.46 1xn7A16 GLN 50 HB3 -0.11 0.01 0.04 -0.04 2.02 1.91 1xn7A16 GLN 50 HG3 -0.19 -0.20 0.05 -0.04 2.39 2.01 1xn7A16 GLN 50 HE21 -0.12 -0.03 -0.02 -0.04 6.97 6.76 1xn7A16 GLN 50 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.55 1xn7A16 GLN 50 HB2 -0.13 -0.00 -0.05 -0.04 2.15 1.93 1xn7A16 GLN 50 HG2 -0.16 0.30 -0.18 -0.04 2.40 2.32 1xn7A16 GLU 51 H -0.38 0.09 -0.02 -0.55 8.60 7.75 1xn7A16 GLU 51 HA -0.86 0.16 0.72 -0.75 4.29 3.56 1xn7A16 GLU 51 HB3 -0.43 0.09 -0.02 -0.04 1.99 1.58 1xn7A16 GLU 51 HG3 -2.29 0.05 -0.01 -0.04 2.34 0.04 1xn7A16 GLU 51 HB2 -0.65 0.10 -0.00 -0.04 2.09 1.50 1xn7A16 GLU 51 HG2 -1.51 -0.04 0.11 -0.04 2.34 0.86 1xn7A16 GLU 52 H -0.32 0.05 0.13 -0.55 8.60 7.91 1xn7A16 GLU 52 HA -0.11 0.06 0.35 -0.75 4.29 3.84 1xn7A16 GLU 52 HB3 -0.07 0.13 0.01 -0.04 1.99 2.03 1xn7A16 GLU 52 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.32 1xn7A16 GLU 52 HB2 -0.11 -0.09 0.17 -0.04 2.09 2.03 1xn7A16 GLU 52 HG2 -0.05 0.02 0.08 -0.04 2.34 2.35 1xn7A16 PRO 53 HA -0.08 0.09 0.50 -0.51 4.44 4.44 1xn7A16 PRO 53 HB3 -0.06 0.02 0.15 -0.04 2.02 2.08 1xn7A16 PRO 53 HG3 -0.05 0.02 0.06 -0.04 2.03 2.03 1xn7A16 PRO 53 HD3 -0.08 0.13 0.14 -0.04 3.65 3.80 1xn7A16 PRO 53 HB2 -0.05 0.07 0.21 -0.04 2.28 2.48 1xn7A16 PRO 53 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 1xn7A16 PRO 53 HD2 -0.05 0.04 0.13 -0.04 3.68 3.76 1xn7A16 ASP 54 H -0.04 0.19 0.18 -0.55 8.40 8.18 1xn7A16 ASP 54 HA -0.03 0.22 0.96 -0.75 4.63 5.02 1xn7A16 ASP 54 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.64 1xn7A16 ASP 54 HB2 -0.03 -0.08 -0.02 -0.04 2.71 2.54 1xn7A16 GLY 55 H -0.02 0.04 0.10 -0.55 8.43 8.00 1xn7A16 GLY 55 HA2 -0.02 0.18 0.68 -0.51 4.01 4.35 1xn7A16 GLY 55 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 1xn7A16 CYS 56 H -0.01 -0.02 0.09 -0.55 8.50 8.01 1xn7A16 CYS 56 HA -0.01 -0.09 0.42 -0.75 4.58 4.15 1xn7A16 CYS 56 HB3 -0.01 0.09 0.04 -0.04 2.97 3.04 1xn7A16 CYS 56 HB2 -0.02 0.26 -0.07 -0.04 2.97 3.11 1xn7A16 LEU 57 H -0.01 0.01 0.12 -0.55 8.37 7.95 1xn7A16 LEU 57 HA -0.01 0.18 0.58 -0.75 4.35 4.35 1xn7A16 LEU 57 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 1xn7A16 LEU 57 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1xn7A16 LEU 57 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1xn7A16 LEU 57 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1xn7A16 LEU 57 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.65 1xn7A16 SER 58 H -0.01 0.29 0.22 -0.55 8.46 8.41 1xn7A16 SER 58 HA -0.01 0.05 0.33 -0.75 4.49 4.11 1xn7A16 SER 58 HB3 -0.01 -0.06 -0.12 -0.04 3.93 3.70 1xn7A16 SER 58 HB2 -0.01 0.14 -0.50 -0.04 3.95 3.54 1xn7A16 GLY 59 H -0.01 0.21 -0.09 -0.55 8.43 8.00 1xn7A16 GLY 59 HA2 -0.00 0.12 0.73 -0.51 4.01 4.34 1xn7A16 GLY 59 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1xn7A16 SER 60 H -0.01 0.14 0.03 -0.55 8.46 8.08 1xn7A16 SER 60 HA -0.00 0.01 0.38 -0.75 4.49 4.12 1xn7A16 SER 60 HB3 -0.00 0.03 0.22 -0.04 3.93 4.13 1xn7A16 SER 60 HB2 -0.00 0.01 -0.32 -0.04 3.95 3.60 1xn7A16 CYS 61 H -0.01 0.27 0.10 -0.55 8.50 8.32 1xn7A16 CYS 61 HA -0.01 0.09 0.44 -0.75 4.58 4.35 1xn7A16 CYS 61 HB3 -0.01 -0.01 -0.13 -0.04 2.97 2.78 1xn7A16 CYS 61 HB2 -0.01 -0.13 -0.42 -0.04 2.97 2.38 1xn7A16 LYS 62 H -0.01 0.23 0.07 -0.55 8.42 8.16 1xn7A16 LYS 62 HA -0.01 0.19 0.92 -0.75 4.32 4.66 1xn7A16 LYS 62 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1xn7A16 LYS 62 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1xn7A16 LYS 62 HD3 -0.01 -0.01 -0.25 -0.04 1.68 1.37 1xn7A16 LYS 62 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.91 1xn7A16 LYS 62 HB2 -0.01 -0.02 -0.14 -0.04 1.87 1.66 1xn7A16 LYS 62 HG2 -0.01 0.05 0.04 -0.04 1.46 1.49 1xn7A16 LYS 62 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xn7A16 LYS 62 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.81 1xn7A16 SER 63 H -0.01 0.36 0.10 -0.55 8.46 8.37 1xn7A16 SER 63 HA -0.01 0.10 0.57 -0.75 4.49 4.40 1xn7A16 SER 63 HB3 -0.01 -0.00 -0.08 -0.04 3.93 3.80 1xn7A16 SER 63 HB2 -0.01 0.08 -0.18 -0.04 3.95 3.79 1xn7A16 CYS 64 H -0.01 0.13 -0.02 -0.55 8.50 8.06 1xn7A16 CYS 64 HA -0.01 0.23 0.87 -0.75 4.58 4.91 1xn7A16 CYS 64 HB3 -0.01 0.07 0.17 -0.04 2.97 3.15 1xn7A16 CYS 64 HB2 -0.01 -0.07 0.06 -0.04 2.97 2.91 1xn7A16 PRO 65 HA -0.01 0.10 0.43 -0.51 4.44 4.45 1xn7A16 PRO 65 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1xn7A16 PRO 65 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 1xn7A16 PRO 65 HD3 -0.01 -0.03 -0.46 -0.04 3.65 3.11 1xn7A16 PRO 65 HB2 -0.01 -0.07 0.13 -0.04 2.28 2.29 1xn7A16 PRO 65 HG2 -0.01 0.06 -0.05 -0.04 2.03 1.99 1xn7A16 PRO 65 HD2 -0.01 0.20 -0.06 -0.04 3.68 3.76 1xn7A16 GLU 66 H -0.01 0.05 0.08 -0.55 8.60 8.18 1xn7A16 GLU 66 HA -0.01 -0.05 0.37 -0.75 4.29 3.85 1xn7A16 GLU 66 HB3 -0.01 0.13 0.08 -0.04 1.99 2.15 1xn7A16 GLU 66 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1xn7A16 GLU 66 HB2 -0.01 -0.05 -0.09 -0.04 2.09 1.90 1xn7A16 GLU 66 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1xn7A16 GLY 67 H -0.01 0.06 -0.02 -0.55 8.43 7.91 1xn7A16 GLY 67 HA2 -0.01 0.28 0.77 -0.51 4.01 4.54 1xn7A16 GLY 67 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 1xn7A16 LYS 68 H -0.01 0.31 -0.07 -0.55 8.42 8.09 1xn7A16 LYS 68 HA -0.01 0.14 0.83 -0.75 4.32 4.53 1xn7A16 LYS 68 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.75 1xn7A16 LYS 68 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 1xn7A16 LYS 68 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1xn7A16 LYS 68 HE3 -0.01 -0.00 -0.27 -0.04 2.99 2.67 1xn7A16 LYS 68 HB2 -0.01 0.10 0.00 -0.04 1.87 1.91 1xn7A16 LYS 68 HG2 -0.01 -0.14 -0.39 -0.04 1.46 0.88 1xn7A16 LYS 68 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1xn7A16 LYS 68 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1xn7A16 ALA 69 H -0.01 0.03 0.11 -0.55 8.40 7.98 1xn7A16 ALA 69 HA -0.01 0.03 0.32 -0.75 4.34 3.93 1xn7A16 ALA 69 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1xn7A16 CYS 70 H -0.02 0.05 0.17 -0.55 8.50 8.15 1xn7A16 CYS 70 HA -0.04 0.18 0.70 -0.75 4.58 4.66 1xn7A16 CYS 70 HB3 -0.07 0.01 0.10 -0.04 2.97 2.97 1xn7A16 CYS 70 HB2 -0.04 -0.03 0.13 -0.04 2.97 2.98 1xn7A16 LEU 71 H -0.08 0.10 0.12 -0.55 8.37 7.97 1xn7A16 LEU 71 HA -0.08 0.06 0.30 -0.75 4.35 3.87 1xn7A16 LEU 71 HB3 -0.18 -0.01 -0.04 -0.04 1.64 1.37 1xn7A16 LEU 71 HG -0.11 0.13 -0.02 -0.04 1.64 1.60 1xn7A16 LEU 71 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 1xn7A16 LEU 71 HD23 -0.06 0.00 0.00 -0.04 0.89 0.79 1xn7A16 LEU 71 HB2 -0.13 -0.01 0.06 -0.04 1.64 1.52 1xn7A16 ARG 72 H -0.12 0.11 0.10 -0.55 8.46 8.00 1xn7A16 ARG 72 HA -0.04 0.08 0.44 -0.75 4.34 4.06 1xn7A16 ARG 72 HB3 -0.03 -0.00 0.09 -0.04 1.80 1.82 1xn7A16 ARG 72 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 1xn7A16 ARG 72 HD3 0.15 -0.03 0.02 -0.04 3.22 3.32 1xn7A16 ARG 72 HB2 -0.11 -0.02 0.20 -0.04 1.90 1.92 1xn7A16 ARG 72 HG2 0.02 0.05 0.06 -0.04 1.67 1.76 1xn7A16 ARG 72 HD2 0.08 -0.00 0.03 -0.04 3.22 3.29 1xn7A16 GLU 73 H -0.10 0.25 0.35 -0.55 8.60 8.55 1xn7A16 GLU 73 HA -0.25 0.00 0.48 -0.75 4.29 3.77 1xn7A16 GLU 73 HB3 -0.36 0.11 0.11 -0.04 1.99 1.80 1xn7A16 GLU 73 HG3 -0.14 -0.05 0.05 -0.04 2.34 2.16 1xn7A16 GLU 73 HB2 -0.20 -0.11 0.13 -0.04 2.09 1.87 1xn7A16 GLU 73 HG2 -0.15 0.13 0.03 -0.04 2.34 2.31 1xn7A16 TRP 74 H -0.09 0.75 0.17 -0.55 7.97 8.25 1xn7A16 TRP 74 HA -0.03 0.06 0.73 -0.75 4.62 4.62 1xn7A16 TRP 74 HB3 -0.00 0.03 -0.12 -0.04 3.23 3.10 1xn7A16 TRP 74 HD1 0.03 0.03 -0.16 -0.04 7.22 7.08 1xn7A16 TRP 74 HE1 0.02 -0.04 -0.00 -0.04 10.20 10.13 1xn7A16 TRP 74 HE3 -0.01 0.03 -0.17 -0.04 7.59 7.39 1xn7A16 TRP 74 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.40 1xn7A16 TRP 74 HZ3 -0.00 0.04 -0.02 -0.04 7.13 7.10 1xn7A16 TRP 74 HH2 0.00 0.01 0.02 -0.04 7.19 7.17 1xn7A16 TRP 74 HB2 -0.07 -0.00 -0.21 -0.04 3.23 2.91 1xn7A16 TRP 75 H 0.32 0.39 0.11 -0.55 7.97 8.25 1xn7A16 TRP 75 HA 0.09 0.24 1.06 -0.75 4.62 5.25 1xn7A16 TRP 75 HB3 0.03 0.03 0.06 -0.04 3.23 3.32 1xn7A16 TRP 75 HD1 0.09 -0.17 -0.03 -0.04 7.22 7.07 1xn7A16 TRP 75 HE1 0.06 -0.02 -0.07 -0.04 10.20 10.13 1xn7A16 TRP 75 HE3 0.03 0.07 -0.07 -0.04 7.59 7.58 1xn7A16 TRP 75 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.34 1xn7A16 TRP 75 HZ3 0.02 0.02 -0.15 -0.04 7.13 6.98 1xn7A16 TRP 75 HH2 0.02 0.02 -0.08 -0.04 7.19 7.11 1xn7A16 TRP 75 HB2 0.04 0.01 0.11 -0.04 3.23 3.34 1xn7A16 ALA 76 H 0.29 0.55 0.33 -0.55 8.40 9.02 1xn7A16 ALA 76 HA 0.11 0.19 0.56 -0.75 4.34 4.45 1xn7A16 ALA 76 HB3 0.08 0.01 -0.06 -0.04 1.41 1.40 1xn7A16 LEU 77 H 0.06 0.24 0.09 -0.55 8.37 8.22 1xn7A16 LEU 77 HA 0.07 0.05 0.85 -0.75 4.35 4.56 1xn7A16 LEU 77 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 1xn7A16 LEU 77 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 1xn7A16 LEU 77 HD13 0.01 0.04 -0.11 -0.04 0.93 0.83 1xn7A16 LEU 77 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1xn7A16 LEU 77 HB2 0.03 0.11 -0.03 -0.04 1.64 1.71 1xn7A16 ARG 78 H 0.05 0.24 0.13 -0.55 8.46 8.33 1xn7A16 ARG 78 HA 0.04 0.09 0.19 -0.75 4.34 3.92 1xn7A16 ARG 78 HB3 0.03 -0.02 0.15 -0.04 1.80 1.92 1xn7A16 ARG 78 HG3 0.02 -0.06 0.04 -0.04 1.67 1.63 1xn7A16 ARG 78 HD3 0.03 0.07 -0.08 -0.04 3.22 3.20 1xn7A16 ARG 78 HB2 0.04 0.21 0.00 -0.04 1.90 2.12 1xn7A16 ARG 78 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 1xn7A16 ARG 78 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14