============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 20 0.840 -6.554 4.538 -6.171 -99.200 -91.000 TRP 24 1.040 -10.711 17.788 -4.319 -99.200 -91.000 TRP6 24 1.020 -9.344 17.703 -2.405 -99.200 -91.000 TRP 32 1.040 -6.949 8.158 -7.741 -99.200 -91.000 TRP6 32 1.020 -8.960 8.140 -8.976 -99.200 -91.000 TYR 46 0.840 -11.307 8.896 4.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3pA7 ALA 1 HA -0.19 -0.09 0.22 -0.75 4.34 3.52 1x3pA7 ALA 1 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.28 1x3pA7 VAL 2 H -0.40 0.17 0.12 -0.55 8.24 7.58 1x3pA7 VAL 2 HA -0.22 0.03 0.36 -0.75 4.13 3.55 1x3pA7 VAL 2 HB -0.17 0.32 0.19 -0.04 2.12 2.42 1x3pA7 VAL 2 HG13 -0.29 -0.02 -0.31 -0.04 0.97 0.31 1x3pA7 VAL 2 HG23 -0.17 0.00 0.00 -0.04 0.95 0.74 1x3pA7 ALA 3 H -0.22 0.22 0.15 -0.55 8.40 8.00 1x3pA7 ALA 3 HA -1.03 0.11 0.92 -0.75 4.34 3.58 1x3pA7 ALA 3 HB3 0.09 0.01 -0.00 -0.04 1.41 1.47 1x3pA7 GLU 4 H 0.33 0.07 0.09 -0.55 8.60 8.54 1x3pA7 GLU 4 HA 0.04 0.25 0.84 -0.75 4.29 4.67 1x3pA7 GLU 4 HB2 0.12 -0.33 0.16 -0.04 2.09 2.00 1x3pA7 GLU 4 HB3 0.06 0.08 0.04 -0.04 1.99 2.13 1x3pA7 GLU 4 HG2 -0.19 -0.04 -0.67 -0.04 2.34 1.40 1x3pA7 GLU 4 HG3 -0.08 0.02 -0.11 -0.04 2.34 2.13 1x3pA7 SER 5 H 0.49 -0.06 0.20 -0.55 8.46 8.55 1x3pA7 SER 5 HA 0.07 0.27 0.96 -0.75 4.49 5.03 1x3pA7 SER 5 HB2 0.10 0.05 -0.47 -0.04 3.95 3.59 1x3pA7 SER 5 HB3 0.02 0.04 -0.00 -0.04 3.93 3.95 1x3pA7 VAL 6 H -0.10 0.25 0.04 -0.55 8.24 7.88 1x3pA7 VAL 6 HA -0.36 -0.06 0.64 -0.75 4.13 3.60 1x3pA7 VAL 6 HB -0.45 0.03 0.04 -0.04 2.12 1.70 1x3pA7 VAL 6 HG13 -0.33 -0.03 -0.26 -0.04 0.97 0.30 1x3pA7 VAL 6 HG23 -0.21 0.02 0.04 -0.04 0.95 0.77 1x3pA7 ILE 7 H -0.21 0.06 0.06 -0.55 8.25 7.61 1x3pA7 ILE 7 HA -0.12 0.15 0.77 -0.75 4.18 4.23 1x3pA7 ILE 7 HB 0.01 0.00 0.18 -0.04 1.89 2.04 1x3pA7 ILE 7 HG12 0.07 0.19 0.03 -0.04 1.49 1.73 1x3pA7 ILE 7 HG13 -0.07 -0.27 -0.61 -0.04 1.21 0.21 1x3pA7 ILE 7 HG23 0.18 0.01 0.07 -0.04 0.93 1.15 1x3pA7 ILE 7 HD13 0.07 0.01 0.01 -0.04 0.88 0.92 1x3pA7 GLY 8 H -0.01 0.15 0.13 -0.55 8.43 8.16 1x3pA7 GLY 8 HA2 0.07 0.16 0.86 -0.51 4.01 4.58 1x3pA7 GLY 8 HA3 0.02 -0.01 0.40 -0.51 4.01 3.92 1x3pA7 LYS 9 H 0.10 0.35 0.25 -0.55 8.42 8.56 1x3pA7 LYS 9 HA 0.13 0.29 1.00 -0.75 4.32 4.98 1x3pA7 LYS 9 HB2 0.06 0.22 0.04 -0.04 1.87 2.15 1x3pA7 LYS 9 HB3 0.08 -0.07 0.17 -0.04 1.79 1.94 1x3pA7 LYS 9 HG2 0.26 0.03 -0.53 -0.04 1.46 1.18 1x3pA7 LYS 9 HG3 0.21 0.01 -0.15 -0.04 1.46 1.49 1x3pA7 LYS 9 HD2 0.13 0.17 0.06 -0.04 1.69 2.00 1x3pA7 LYS 9 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.64 1x3pA7 LYS 9 HE2 -0.11 -0.02 -0.26 -0.04 2.99 2.56 1x3pA7 LYS 9 HE3 -0.04 -0.02 -0.35 -0.04 2.99 2.55 1x3pA7 ARG 10 H 0.05 0.13 0.40 -0.55 8.46 8.49 1x3pA7 ARG 10 HA 0.03 0.25 0.79 -0.75 4.34 4.66 1x3pA7 ARG 10 HB2 0.01 -0.36 0.26 -0.04 1.90 1.76 1x3pA7 ARG 10 HB3 0.01 0.09 0.19 -0.04 1.80 2.04 1x3pA7 ARG 10 HG2 0.04 -0.00 -0.12 -0.04 1.67 1.55 1x3pA7 ARG 10 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 1x3pA7 ARG 10 HD2 0.03 0.07 -0.03 -0.04 3.22 3.25 1x3pA7 ARG 10 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1x3pA7 VAL 11 H 0.03 -0.01 -0.33 -0.55 8.24 7.38 1x3pA7 VAL 11 HA 0.01 0.18 0.50 -0.75 4.13 4.06 1x3pA7 VAL 11 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 1x3pA7 VAL 11 HG13 -0.01 -0.03 0.18 -0.04 0.97 1.07 1x3pA7 VAL 11 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 1x3pA7 GLY 12 H -0.01 0.17 0.09 -0.55 8.43 8.13 1x3pA7 GLY 12 HA2 -0.03 0.26 0.78 -0.51 4.01 4.50 1x3pA7 GLY 12 HA3 -0.03 0.03 0.33 -0.51 4.01 3.83 1x3pA7 ASP 13 H -0.09 0.20 0.06 -0.55 8.40 8.02 1x3pA7 ASP 13 HA -0.10 0.20 0.75 -0.75 4.63 4.72 1x3pA7 ASP 13 HB2 -0.19 -0.00 0.15 -0.04 2.71 2.63 1x3pA7 ASP 13 HB3 -0.20 0.09 0.17 -0.04 2.70 2.72 1x3pA7 ASP 14 H -0.04 0.03 -0.62 -0.55 8.40 7.22 1x3pA7 ASP 14 HA -0.04 0.29 0.87 -0.75 4.63 5.00 1x3pA7 ASP 14 HB2 -0.03 0.04 -0.04 -0.04 2.71 2.64 1x3pA7 ASP 14 HB3 -0.03 -0.14 0.10 -0.04 2.70 2.59 1x3pA7 GLY 15 H -0.02 0.04 0.06 -0.55 8.43 7.96 1x3pA7 GLY 15 HA2 -0.02 0.24 0.61 -0.51 4.01 4.34 1x3pA7 GLY 15 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1x3pA7 LYS 16 H -0.02 -0.01 -0.05 -0.55 8.42 7.79 1x3pA7 LYS 16 HA -0.02 0.26 0.66 -0.75 4.32 4.47 1x3pA7 LYS 16 HB2 -0.01 -0.13 0.12 -0.04 1.87 1.81 1x3pA7 LYS 16 HB3 -0.01 0.07 0.17 -0.04 1.79 1.97 1x3pA7 LYS 16 HG2 -0.01 -0.11 -0.68 -0.04 1.46 0.61 1x3pA7 LYS 16 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.33 1x3pA7 LYS 16 HD2 -0.01 0.19 0.31 -0.04 1.69 2.14 1x3pA7 LYS 16 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1x3pA7 LYS 16 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1x3pA7 LYS 16 HE3 -0.01 -0.00 0.06 -0.04 2.99 2.99 1x3pA7 THR 17 H -0.02 0.19 -0.03 -0.55 8.28 7.86 1x3pA7 THR 17 HA -0.01 0.03 0.57 -0.75 4.39 4.23 1x3pA7 THR 17 HB -0.02 0.09 0.01 -0.04 4.32 4.35 1x3pA7 THR 17 HG23 -0.02 0.02 -0.33 -0.04 1.22 0.84 1x3pA7 ILE 18 H -0.01 -0.11 0.10 -0.55 8.25 7.68 1x3pA7 ILE 18 HA -0.04 0.28 0.86 -0.75 4.18 4.53 1x3pA7 ILE 18 HB -0.01 -0.10 -0.01 -0.04 1.89 1.72 1x3pA7 ILE 18 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 1x3pA7 ILE 18 HG13 -0.02 0.04 -0.68 -0.04 1.21 0.51 1x3pA7 ILE 18 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1x3pA7 ILE 18 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.82 1x3pA7 GLU 19 H 0.00 -0.13 0.30 -0.55 8.60 8.23 1x3pA7 GLU 19 HA -0.13 0.16 0.79 -0.75 4.29 4.35 1x3pA7 GLU 19 HB2 -0.07 0.17 -0.18 -0.04 2.09 1.97 1x3pA7 GLU 19 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.88 1x3pA7 GLU 19 HG2 0.21 0.19 -0.16 -0.04 2.34 2.54 1x3pA7 GLU 19 HG3 -0.15 -0.09 0.13 -0.04 2.34 2.19 1x3pA7 TYR 20 H 0.00 0.21 0.13 -0.55 8.29 8.08 1x3pA7 TYR 20 HA 0.09 0.13 0.57 -0.75 4.56 4.60 1x3pA7 TYR 20 HB2 0.24 -0.12 -0.51 -0.04 3.06 2.63 1x3pA7 TYR 20 HB3 0.07 -0.20 -0.42 -0.04 2.98 2.38 1x3pA7 TYR 20 HD2 -0.04 0.02 -0.32 -0.04 7.15 6.77 1x3pA7 TYR 20 HE2 -0.36 0.06 -0.01 -0.04 6.85 6.50 1x3pA7 LEU 21 H 0.21 0.56 0.37 -0.55 8.37 8.96 1x3pA7 LEU 21 HA 0.40 0.24 0.59 -0.75 4.35 4.83 1x3pA7 LEU 21 HB2 0.10 -0.23 -0.11 -0.04 1.64 1.35 1x3pA7 LEU 21 HB3 0.11 0.03 -0.05 -0.04 1.64 1.69 1x3pA7 LEU 21 HG 0.21 0.32 -0.19 -0.04 1.64 1.95 1x3pA7 LEU 21 HD13 0.12 -0.01 -0.65 -0.04 0.93 0.35 1x3pA7 LEU 21 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 1x3pA7 VAL 22 H -0.19 0.62 -0.14 -0.55 8.24 7.98 1x3pA7 VAL 22 HA -0.31 0.12 0.88 -0.75 4.13 4.07 1x3pA7 VAL 22 HB -0.54 -0.07 -0.56 -0.04 2.12 0.91 1x3pA7 VAL 22 HG13 -1.11 -0.00 -0.16 -0.04 0.97 -0.34 1x3pA7 VAL 22 HG23 -0.29 0.06 -0.45 -0.04 0.95 0.23 1x3pA7 LYS 23 H -0.31 0.09 0.02 -0.55 8.42 7.66 1x3pA7 LYS 23 HA -0.28 -0.02 1.07 -0.75 4.32 4.34 1x3pA7 LYS 23 HB2 -0.10 0.04 0.09 -0.04 1.87 1.86 1x3pA7 LYS 23 HB3 -0.06 0.01 0.08 -0.04 1.79 1.78 1x3pA7 LYS 23 HG2 -0.04 0.08 -0.04 -0.04 1.46 1.42 1x3pA7 LYS 23 HG3 -0.11 -0.01 -0.17 -0.04 1.46 1.13 1x3pA7 LYS 23 HD2 -0.01 0.06 -0.19 -0.04 1.69 1.51 1x3pA7 LYS 23 HD3 -0.09 -0.13 -0.52 -0.04 1.68 0.90 1x3pA7 LYS 23 HE2 0.01 -0.00 0.14 -0.04 2.99 3.10 1x3pA7 LYS 23 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.84 1x3pA7 TRP 24 H -0.31 0.06 0.07 -0.55 7.97 7.25 1x3pA7 TRP 24 HA -0.07 0.27 0.48 -0.75 4.62 4.56 1x3pA7 TRP 24 HB2 -0.06 -0.01 0.02 -0.04 3.23 3.14 1x3pA7 TRP 24 HB3 -0.05 -0.05 0.16 -0.04 3.23 3.24 1x3pA7 TRP 24 HD1 -0.10 0.07 -0.03 -0.04 7.22 7.12 1x3pA7 TRP 24 HE1 -0.12 0.04 0.03 -0.04 10.20 10.11 1x3pA7 TRP 24 HE3 -0.07 -0.25 0.24 -0.04 7.59 7.46 1x3pA7 TRP 24 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.31 1x3pA7 TRP 24 HZ3 -0.06 -0.04 -0.01 -0.04 7.13 6.97 1x3pA7 TRP 24 HH2 -0.07 -0.01 -0.04 -0.04 7.19 7.03 1x3pA7 THR 25 H 0.28 0.15 0.12 -0.55 8.28 8.28 1x3pA7 THR 25 HA 0.08 0.21 0.63 -0.75 4.39 4.56 1x3pA7 THR 25 HB 0.09 -0.06 0.01 -0.04 4.32 4.31 1x3pA7 THR 25 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 1x3pA7 ASP 26 H 0.12 0.04 -0.80 -0.55 8.40 7.22 1x3pA7 ASP 26 HA 0.04 0.21 0.51 -0.75 4.63 4.63 1x3pA7 ASP 26 HB2 0.03 0.05 -0.29 -0.04 2.71 2.46 1x3pA7 ASP 26 HB3 0.06 -0.06 -0.17 -0.04 2.70 2.49 1x3pA7 MET 27 H 0.05 0.14 -0.06 -0.55 8.47 8.05 1x3pA7 MET 27 HA 0.01 -0.05 0.33 -0.75 4.52 4.06 1x3pA7 MET 27 HB2 0.02 0.14 -0.14 -0.04 2.15 2.14 1x3pA7 MET 27 HB3 0.01 0.03 0.11 -0.04 2.03 2.14 1x3pA7 MET 27 HG2 0.01 0.00 0.02 -0.04 2.63 2.63 1x3pA7 MET 27 HG3 0.02 -0.04 -0.10 -0.04 2.56 2.39 1x3pA7 MET 27 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1x3pA7 SER 28 H 0.02 -0.16 -0.03 -0.55 8.46 7.75 1x3pA7 SER 28 HA 0.01 0.28 0.76 -0.75 4.49 4.79 1x3pA7 SER 28 HB2 0.10 -0.16 -0.16 -0.04 3.95 3.68 1x3pA7 SER 28 HB3 0.03 0.07 0.06 -0.04 3.93 4.06 1x3pA7 ASP 29 H -0.05 -0.16 0.09 -0.55 8.40 7.72 1x3pA7 ASP 29 HA -0.19 0.01 0.40 -0.75 4.63 4.10 1x3pA7 ASP 29 HB2 -0.03 -0.07 -0.05 -0.04 2.71 2.52 1x3pA7 ASP 29 HB3 -0.05 0.14 -0.09 -0.04 2.70 2.67 1x3pA7 ALA 30 H -0.46 0.31 0.23 -0.55 8.40 7.93 1x3pA7 ALA 30 HA -0.19 0.25 0.72 -0.75 4.34 4.37 1x3pA7 ALA 30 HB3 -0.23 -0.02 0.11 -0.04 1.41 1.22 1x3pA7 THR 31 H -0.60 -0.03 0.07 -0.55 8.28 7.18 1x3pA7 THR 31 HA -1.23 0.26 0.68 -0.75 4.39 3.34 1x3pA7 THR 31 HB -0.41 0.03 0.19 -0.04 4.32 4.08 1x3pA7 THR 31 HG23 -0.18 0.02 -0.00 -0.04 1.22 1.01 1x3pA7 TRP 32 H -0.35 0.26 0.11 -0.55 7.97 7.45 1x3pA7 TRP 32 HA -0.24 -0.16 0.46 -0.75 4.62 3.93 1x3pA7 TRP 32 HB2 -0.39 0.06 -0.33 -0.04 3.23 2.53 1x3pA7 TRP 32 HB3 -0.70 -0.01 -0.43 -0.04 3.23 2.05 1x3pA7 TRP 32 HD1 -0.31 -0.00 -0.12 -0.04 7.22 6.74 1x3pA7 TRP 32 HE1 -0.19 0.01 -0.06 -0.04 10.20 9.92 1x3pA7 TRP 32 HE3 -0.29 -0.14 0.06 -0.04 7.59 7.18 1x3pA7 TRP 32 HZ2 -0.12 -0.03 -0.01 -0.04 7.44 7.25 1x3pA7 TRP 32 HZ3 -0.12 -0.06 0.00 -0.04 7.13 6.90 1x3pA7 TRP 32 HH2 -0.09 -0.01 0.00 -0.04 7.19 7.04 1x3pA7 GLU 33 H 0.18 -0.01 -0.18 -0.55 8.60 8.04 1x3pA7 GLU 33 HA 0.04 0.15 0.70 -0.75 4.29 4.44 1x3pA7 GLU 33 HB2 0.09 0.27 0.22 -0.04 2.09 2.63 1x3pA7 GLU 33 HB3 0.16 0.04 0.03 -0.04 1.99 2.18 1x3pA7 GLU 33 HG2 -0.19 0.01 -0.06 -0.04 2.34 2.06 1x3pA7 GLU 33 HG3 -0.21 -0.07 -0.04 -0.04 2.34 1.97 1x3pA7 PRO 34 HA 0.10 0.31 0.27 -0.51 4.44 4.62 1x3pA7 PRO 34 HB2 0.12 -0.22 -0.25 -0.04 2.28 1.89 1x3pA7 PRO 34 HB3 0.04 0.05 -0.10 -0.04 2.02 1.97 1x3pA7 PRO 34 HG2 0.13 0.24 0.11 -0.04 2.03 2.47 1x3pA7 PRO 34 HG3 0.11 0.14 0.09 -0.04 2.03 2.32 1x3pA7 PRO 34 HD2 0.20 -0.00 0.46 -0.04 3.68 4.30 1x3pA7 PRO 34 HD3 0.23 0.14 0.09 -0.04 3.65 4.07 1x3pA7 GLN 35 H -0.09 -0.01 -0.09 -0.55 8.47 7.73 1x3pA7 GLN 35 HA -0.05 0.06 0.36 -0.75 4.36 3.97 1x3pA7 GLN 35 HB2 -0.38 -0.01 0.07 -0.04 2.15 1.79 1x3pA7 GLN 35 HB3 -1.19 -0.01 0.12 -0.04 2.02 0.89 1x3pA7 GLN 35 HG2 -0.16 0.08 0.01 -0.04 2.40 2.29 1x3pA7 GLN 35 HG3 -0.15 -0.14 -0.13 -0.04 2.39 1.93 1x3pA7 GLN 35 HE21 -0.19 0.09 -0.05 -0.04 6.97 6.78 1x3pA7 GLN 35 HE22 -0.18 -0.30 -0.10 -0.04 7.69 7.08 1x3pA7 ASP 36 H 0.14 1.11 -0.09 -0.55 8.40 9.02 1x3pA7 ASP 36 HA 0.21 0.04 0.61 -0.75 4.63 4.74 1x3pA7 ASP 36 HB2 0.43 -0.19 -0.69 -0.04 2.71 2.21 1x3pA7 ASP 36 HB3 0.17 0.01 0.14 -0.04 2.70 2.98 1x3pA7 ASN 37 H 0.09 0.21 0.00 -0.55 8.53 8.29 1x3pA7 ASN 37 HA 0.07 0.13 0.75 -0.75 4.76 4.95 1x3pA7 ASN 37 HB2 0.05 0.14 -0.00 -0.04 2.88 3.03 1x3pA7 ASN 37 HB3 0.05 0.02 0.11 -0.04 2.79 2.93 1x3pA7 ASN 37 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1x3pA7 ASN 37 HD22 0.04 -0.01 0.09 -0.04 7.74 7.81 1x3pA7 VAL 38 H 0.08 0.20 -0.66 -0.55 8.24 7.31 1x3pA7 VAL 38 HA 0.05 0.15 0.55 -0.75 4.13 4.13 1x3pA7 VAL 38 HB 0.04 -0.00 0.06 -0.04 2.12 2.18 1x3pA7 VAL 38 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1x3pA7 VAL 38 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 1x3pA7 ASP 39 H 0.04 0.24 0.12 -0.55 8.40 8.25 1x3pA7 ASP 39 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1x3pA7 ASP 39 HB2 0.05 0.03 -0.28 -0.04 2.71 2.48 1x3pA7 ASP 39 HB3 0.05 -0.27 0.42 -0.04 2.70 2.85 1x3pA7 SER 40 H 0.04 0.50 -0.42 -0.55 8.46 8.04 1x3pA7 SER 40 HA 0.04 -0.00 0.19 -0.75 4.49 3.97 1x3pA7 SER 40 HB2 0.03 0.03 -0.25 -0.04 3.95 3.71 1x3pA7 SER 40 HB3 0.03 0.23 0.34 -0.04 3.93 4.48 1x3pA7 THR 41 H 0.04 -0.12 -0.12 -0.55 8.28 7.53 1x3pA7 THR 41 HA 0.04 0.34 0.95 -0.75 4.39 4.96 1x3pA7 THR 41 HB 0.03 0.13 -0.11 -0.04 4.32 4.33 1x3pA7 THR 41 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.18 1x3pA7 LEU 42 H 0.04 0.03 0.14 -0.55 8.37 8.04 1x3pA7 LEU 42 HA 0.04 0.26 0.72 -0.75 4.35 4.62 1x3pA7 LEU 42 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 1x3pA7 LEU 42 HB3 -0.01 0.04 0.02 -0.04 1.64 1.64 1x3pA7 LEU 42 HG 0.05 -0.06 -0.04 -0.04 1.64 1.56 1x3pA7 LEU 42 HD13 0.12 0.01 -0.10 -0.04 0.93 0.92 1x3pA7 LEU 42 HD23 0.04 0.04 -0.09 -0.04 0.89 0.85 1x3pA7 VAL 43 H 0.03 -0.08 0.06 -0.55 8.24 7.70 1x3pA7 VAL 43 HA -0.00 0.14 0.73 -0.75 4.13 4.25 1x3pA7 VAL 43 HB 0.05 -0.02 0.22 -0.04 2.12 2.33 1x3pA7 VAL 43 HG13 0.04 -0.02 0.18 -0.04 0.97 1.13 1x3pA7 VAL 43 HG23 0.00 -0.08 0.09 -0.04 0.95 0.92 1x3pA7 LEU 44 H 0.05 0.01 -0.02 -0.55 8.37 7.86 1x3pA7 LEU 44 HA 0.06 0.16 0.22 -0.75 4.35 4.04 1x3pA7 LEU 44 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 1x3pA7 LEU 44 HB3 0.05 -0.10 -0.36 -0.04 1.64 1.18 1x3pA7 LEU 44 HG 0.04 0.01 -0.46 -0.04 1.64 1.19 1x3pA7 LEU 44 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1x3pA7 LEU 44 HD23 0.03 0.05 -0.01 -0.04 0.89 0.93 1x3pA7 LEU 45 H 0.10 -0.01 -1.15 -0.55 8.37 6.76 1x3pA7 LEU 45 HA 0.07 0.14 0.51 -0.75 4.35 4.31 1x3pA7 LEU 45 HB2 0.28 0.01 0.03 -0.04 1.64 1.91 1x3pA7 LEU 45 HB3 0.13 0.01 -0.00 -0.04 1.64 1.74 1x3pA7 LEU 45 HG 0.08 0.07 -0.14 -0.04 1.64 1.61 1x3pA7 LEU 45 HD13 0.10 -0.03 0.07 -0.04 0.93 1.03 1x3pA7 LEU 45 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1x3pA7 TYR 46 H 0.40 0.27 0.03 -0.55 8.29 8.45 1x3pA7 TYR 46 HA 0.01 0.06 0.47 -0.75 4.56 4.35 1x3pA7 TYR 46 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1x3pA7 TYR 46 HB3 0.02 -0.09 0.05 -0.04 2.98 2.92 1x3pA7 TYR 46 HD2 0.01 -0.09 0.03 -0.04 7.15 7.05 1x3pA7 TYR 46 HE2 0.00 -0.05 0.09 -0.04 6.85 6.86 1x3pA7 GLN 47 H 0.13 0.50 -0.75 -0.55 8.47 7.81 1x3pA7 GLN 47 HA 0.08 -0.12 0.74 -0.75 4.36 4.30 1x3pA7 GLN 47 HB2 0.10 0.39 -0.02 -0.04 2.15 2.58 1x3pA7 GLN 47 HB3 0.08 -0.19 -0.42 -0.04 2.02 1.46 1x3pA7 GLN 47 HG2 0.05 0.14 0.03 -0.04 2.40 2.57 1x3pA7 GLN 47 HG3 0.06 -0.22 -0.35 -0.04 2.39 1.84 1x3pA7 GLN 47 HE21 0.02 -0.02 -0.26 -0.04 6.97 6.68 1x3pA7 GLN 47 HE22 0.02 -0.07 -0.17 -0.04 7.69 7.43 1x3pA7 GLN 48 H 0.05 0.34 -0.45 -0.55 8.47 7.87 1x3pA7 GLN 48 HA 0.02 0.02 0.34 -0.75 4.36 3.98 1x3pA7 GLN 48 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 1x3pA7 GLN 48 HB3 0.02 0.04 0.27 -0.04 2.02 2.31 1x3pA7 GLN 48 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1x3pA7 GLN 48 HG3 -0.02 -0.02 -0.34 -0.04 2.39 1.96 1x3pA7 GLN 48 HE21 -0.04 0.05 -0.07 -0.04 6.97 6.87 1x3pA7 GLN 48 HE22 -0.04 -0.06 0.01 -0.04 7.69 7.57 1x3pA7 GLN 49 H 0.01 0.12 -0.72 -0.55 8.47 7.33 1x3pA7 GLN 49 HA -0.02 0.03 0.29 -0.75 4.36 3.91 1x3pA7 GLN 49 HB2 0.02 0.03 0.03 -0.04 2.15 2.19 1x3pA7 GLN 49 HB3 -0.01 -0.17 -0.08 -0.04 2.02 1.72 1x3pA7 GLN 49 HG2 -0.03 0.19 0.01 -0.04 2.40 2.54 1x3pA7 GLN 49 HG3 -0.04 -0.00 0.02 -0.04 2.39 2.33 1x3pA7 GLN 49 HE21 -0.04 0.22 -0.34 -0.04 6.97 6.76 1x3pA7 GLN 49 HE22 -0.03 -0.06 -0.17 -0.04 7.69 7.39 1x3pA7 GLN 50 H 0.02 -0.01 -0.28 -0.55 8.47 7.66 1x3pA7 GLN 50 HA -0.02 0.17 0.64 -0.75 4.36 4.40 1x3pA7 GLN 50 HB2 0.01 0.31 -0.51 -0.04 2.15 1.92 1x3pA7 GLN 50 HB3 -0.05 -0.17 -0.18 -0.04 2.02 1.58 1x3pA7 GLN 50 HG2 -0.00 0.02 -0.21 -0.04 2.40 2.17 1x3pA7 GLN 50 HG3 -0.04 -0.35 -0.25 -0.04 2.39 1.71 1x3pA7 GLN 50 HE21 -0.07 -0.27 -0.52 -0.04 6.97 6.07 1x3pA7 GLN 50 HE22 -0.07 0.26 -0.39 -0.04 7.69 7.44 1x3pA7 PRO 51 HA 0.00 0.16 0.27 -0.51 4.44 4.37 1x3pA7 PRO 51 HB2 -0.01 -0.19 -0.04 -0.04 2.28 2.00 1x3pA7 PRO 51 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1x3pA7 PRO 51 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1x3pA7 PRO 51 HG3 -0.01 0.13 0.07 -0.04 2.03 2.18 1x3pA7 PRO 51 HD2 -0.03 -0.03 0.19 -0.04 3.68 3.78 1x3pA7 PRO 51 HD3 -0.02 0.51 0.29 -0.04 3.65 4.39 1x3pA7 MET 52 H -0.02 -0.05 -0.75 -0.55 8.47 7.10 1x3pA7 MET 52 HA -0.01 -0.07 0.10 -0.75 4.52 3.78 1x3pA7 MET 52 HB2 0.03 0.07 -0.22 -0.04 2.15 1.99 1x3pA7 MET 52 HB3 0.02 0.32 0.33 -0.04 2.03 2.66 1x3pA7 MET 52 HG2 0.04 0.01 0.04 -0.04 2.63 2.68 1x3pA7 MET 52 HG3 0.05 -0.31 0.03 -0.04 2.56 2.30 1x3pA7 MET 52 HE3 0.05 -0.02 -0.00 -0.04 2.10 2.09 1x3pA7 ASN 53 H -0.02 -0.09 -0.20 -0.55 8.53 7.67 1x3pA7 ASN 53 HA -0.02 0.25 0.84 -0.75 4.76 5.08 1x3pA7 ASN 53 HB2 -0.01 0.01 -0.00 -0.04 2.88 2.83 1x3pA7 ASN 53 HB3 -0.01 0.08 -0.15 -0.04 2.79 2.67 1x3pA7 ASN 53 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.93 1x3pA7 ASN 53 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 1x3pA7 GLU 54 H -0.05 -0.12 -0.02 -0.55 8.60 7.86 1x3pA7 GLU 54 HA -0.07 0.19 0.33 -0.75 4.29 3.99 1x3pA7 GLU 54 HB2 -0.04 -0.02 -0.07 -0.04 2.09 1.92 1x3pA7 GLU 54 HB3 -0.05 0.03 0.04 -0.04 1.99 1.98 1x3pA7 GLU 54 HG2 -0.04 0.10 0.08 -0.04 2.34 2.44 1x3pA7 GLU 54 HG3 -0.03 -0.07 -0.71 -0.04 2.34 1.49