============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 10.342 7.851 -6.854 -99.200 -91.000 TYR 11 0.840 14.067 1.602 -2.593 -99.200 -91.000 TRP 16 1.040 -3.956 3.607 -6.594 -99.200 -91.000 TRP6 16 1.020 -5.676 3.541 -4.998 -99.200 -91.000 TYR 22 0.840 -13.568 -7.054 -11.349 -99.200 -91.000 TRP 24 1.040 -6.919 -2.488 -8.533 -99.200 -91.000 TRP6 24 1.020 -4.952 -2.783 -9.782 -99.200 -91.000 TRP 25 1.040 -5.171 -1.243 1.407 -99.200 -91.000 TRP6 25 1.020 -7.274 -1.583 2.396 -99.200 -91.000 HIS 44 0.900 14.682 -8.332 -1.746 -99.200 -91.000 PHE 49 1.000 8.898 -1.889 -5.801 -99.200 -91.000 PHE 52 1.000 3.135 1.219 6.426 -99.200 -91.000 PHE 53 1.000 0.559 -4.041 0.621 -99.200 -91.000 PHE 54 1.000 -0.326 4.471 2.411 -99.200 -91.000 HIS 57 0.900 -1.161 1.021 9.566 -99.200 -91.000 TYR 59 0.840 7.170 -1.888 6.953 -99.200 -91.000 TYR 60 0.840 2.527 -7.687 3.377 -99.200 -91.000 TRP 61 1.040 11.023 -7.941 1.114 -99.200 -91.000 TRP6 61 1.020 12.666 -6.442 0.359 -99.200 -91.000 HIS 63 0.900 5.536 -9.127 -9.585 -99.200 -91.000 PHE 68 1.000 -2.132 0.838 -13.094 -99.200 -91.000 TYR 70 0.840 -3.068 8.658 -4.383 -99.200 -91.000 PHE 77 1.000 -13.520 3.586 -10.095 -99.200 -91.000 PHE 88 1.000 -10.803 1.316 -0.461 -99.200 -91.000 PHE 99 1.000 0.515 12.361 -4.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA4 GLY 1 HA2 -0.07 -0.01 0.14 -0.51 4.01 3.56 2daqA4 GLY 1 HA3 -0.06 -0.09 0.11 -0.51 4.01 3.47 2daqA4 SER 2 H -0.04 0.16 -0.00 -0.55 8.46 8.03 2daqA4 SER 2 HA -0.04 0.13 0.83 -0.75 4.49 4.66 2daqA4 SER 2 HB2 -0.03 -0.00 0.02 -0.04 3.95 3.89 2daqA4 SER 2 HB3 -0.05 0.13 -0.10 -0.04 3.93 3.87 2daqA4 SER 3 H -0.01 0.04 0.01 -0.55 8.46 7.95 2daqA4 SER 3 HA -0.01 0.18 0.69 -0.75 4.49 4.60 2daqA4 SER 3 HB2 -0.01 -0.07 -0.12 -0.04 3.95 3.71 2daqA4 SER 3 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 2daqA4 GLY 4 H -0.00 0.08 0.00 -0.55 8.43 7.96 2daqA4 GLY 4 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 2daqA4 GLY 4 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 2daqA4 SER 5 H 0.01 0.23 0.07 -0.55 8.46 8.22 2daqA4 SER 5 HA 0.01 0.20 0.95 -0.75 4.49 4.89 2daqA4 SER 5 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 2daqA4 SER 5 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 2daqA4 SER 6 H 0.01 0.22 0.04 -0.55 8.46 8.19 2daqA4 SER 6 HA 0.01 0.24 1.01 -0.75 4.49 4.99 2daqA4 SER 6 HB2 0.00 0.04 0.01 -0.04 3.95 3.96 2daqA4 SER 6 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 2daqA4 GLY 7 H -0.00 0.33 -0.03 -0.55 8.43 8.19 2daqA4 GLY 7 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 2daqA4 GLY 7 HA3 0.00 0.02 0.53 -0.51 4.01 4.05 2daqA4 LYS 8 H 0.01 0.09 0.04 -0.55 8.42 8.00 2daqA4 LYS 8 HA 0.03 -0.06 0.36 -0.75 4.32 3.89 2daqA4 LYS 8 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2daqA4 LYS 8 HB3 0.00 0.13 -0.00 -0.04 1.79 1.87 2daqA4 LYS 8 HG2 0.06 -0.00 0.05 -0.04 1.46 1.53 2daqA4 LYS 8 HG3 0.03 -0.06 0.09 -0.04 1.46 1.47 2daqA4 LYS 8 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2daqA4 LYS 8 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2daqA4 LYS 8 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2daqA4 LYS 8 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2daqA4 LEU 9 H -0.02 -0.02 0.18 -0.55 8.37 7.97 2daqA4 LEU 9 HA -0.20 0.11 0.51 -0.75 4.35 4.01 2daqA4 LEU 9 HB2 -0.53 -0.04 0.05 -0.04 1.64 1.09 2daqA4 LEU 9 HB3 -0.36 0.07 -0.03 -0.04 1.64 1.28 2daqA4 LEU 9 HG -0.03 0.08 0.05 -0.04 1.64 1.70 2daqA4 LEU 9 HD13 0.30 -0.03 0.06 -0.04 0.93 1.22 2daqA4 LEU 9 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.75 2daqA4 HIS 10 H -0.50 0.16 0.16 -0.55 8.41 7.69 2daqA4 HIS 10 HA -0.33 0.09 0.88 -0.75 4.63 4.51 2daqA4 HIS 10 HB2 -0.11 0.01 0.05 -0.04 3.26 3.17 2daqA4 HIS 10 HB3 -0.11 0.00 0.00 -0.04 3.20 3.05 2daqA4 HIS 10 HD2 -0.05 -0.02 0.07 -0.04 6.97 6.93 2daqA4 HIS 10 HE1 -0.05 0.06 0.06 -0.04 7.75 7.78 2daqA4 TYR 11 H -0.38 0.06 0.05 -0.55 8.29 7.47 2daqA4 TYR 11 HA -0.10 0.02 0.05 -0.75 4.56 3.78 2daqA4 TYR 11 HB2 0.01 0.02 -0.05 -0.04 3.06 3.00 2daqA4 TYR 11 HB3 -0.01 -0.11 -0.15 -0.04 2.98 2.67 2daqA4 TYR 11 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.11 2daqA4 TYR 11 HE2 0.10 -0.00 0.08 -0.04 6.85 6.98 2daqA4 LYS 12 H 0.11 0.20 0.12 -0.55 8.42 8.30 2daqA4 LYS 12 HA 0.04 -0.01 0.43 -0.75 4.32 4.02 2daqA4 LYS 12 HB2 0.08 0.06 -0.29 -0.04 1.87 1.68 2daqA4 LYS 12 HB3 0.03 0.01 0.18 -0.04 1.79 1.97 2daqA4 LYS 12 HG2 0.01 -0.03 0.12 -0.04 1.46 1.51 2daqA4 LYS 12 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 2daqA4 LYS 12 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2daqA4 LYS 12 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2daqA4 LYS 12 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.99 2daqA4 LYS 12 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2daqA4 GLN 13 H 0.01 0.21 0.13 -0.55 8.47 8.28 2daqA4 GLN 13 HA 0.00 0.13 0.78 -0.75 4.36 4.51 2daqA4 GLN 13 HB2 -0.34 0.26 -0.08 -0.04 2.15 1.95 2daqA4 GLN 13 HB3 -0.24 -0.03 -0.02 -0.04 2.02 1.69 2daqA4 GLN 13 HG2 -0.10 -0.03 -0.31 -0.04 2.40 1.92 2daqA4 GLN 13 HG3 -0.08 -0.04 0.13 -0.04 2.39 2.36 2daqA4 GLN 13 HE21 -0.04 0.04 0.04 -0.04 6.97 6.97 2daqA4 GLN 13 HE22 -0.14 -0.04 0.03 -0.04 7.69 7.51 2daqA4 ILE 14 H 0.03 0.20 0.21 -0.55 8.25 8.13 2daqA4 ILE 14 HA 0.04 0.12 0.91 -0.75 4.18 4.50 2daqA4 ILE 14 HB 0.23 0.03 0.21 -0.04 1.89 2.32 2daqA4 ILE 14 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 2daqA4 ILE 14 HG13 0.19 0.02 0.10 -0.04 1.21 1.47 2daqA4 ILE 14 HG23 -0.42 0.04 0.03 -0.04 0.93 0.54 2daqA4 ILE 14 HD13 0.13 0.03 -0.02 -0.04 0.88 0.98 2daqA4 VAL 15 H -0.01 1.04 0.65 -0.55 8.24 9.36 2daqA4 VAL 15 HA 0.14 0.13 0.89 -0.75 4.13 4.54 2daqA4 VAL 15 HB 0.19 -0.05 0.07 -0.04 2.12 2.29 2daqA4 VAL 15 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.81 2daqA4 VAL 15 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 2daqA4 TRP 16 H 0.48 0.40 0.36 -0.55 7.97 8.66 2daqA4 TRP 16 HA 0.24 0.12 0.84 -0.75 4.62 5.07 2daqA4 TRP 16 HB2 0.23 -0.08 0.09 -0.04 3.23 3.43 2daqA4 TRP 16 HB3 0.34 0.03 0.04 -0.04 3.23 3.60 2daqA4 TRP 16 HD1 0.11 0.06 -0.32 -0.04 7.22 7.04 2daqA4 TRP 16 HE1 -0.14 -0.02 -0.05 -0.04 10.20 9.94 2daqA4 TRP 16 HE3 0.28 -0.02 -0.40 -0.04 7.59 7.42 2daqA4 TRP 16 HZ2 -0.07 -0.01 -0.04 -0.04 7.44 7.27 2daqA4 TRP 16 HZ3 0.11 0.04 -0.17 -0.04 7.13 7.07 2daqA4 TRP 16 HH2 -0.04 0.00 -0.05 -0.04 7.19 7.07 2daqA4 VAL 17 H 0.69 0.49 0.36 -0.55 8.24 9.23 2daqA4 VAL 17 HA 0.35 0.18 0.92 -0.75 4.13 4.83 2daqA4 VAL 17 HB -0.09 -0.00 -0.19 -0.04 2.12 1.80 2daqA4 VAL 17 HG13 0.37 -0.10 -0.04 -0.04 0.97 1.17 2daqA4 VAL 17 HG23 0.25 0.00 -0.09 -0.04 0.95 1.07 2daqA4 LYS 18 H 0.19 0.22 0.09 -0.55 8.42 8.36 2daqA4 LYS 18 HA -0.64 0.09 0.88 -0.75 4.32 3.90 2daqA4 LYS 18 HB2 -0.13 0.24 0.10 -0.04 1.87 2.04 2daqA4 LYS 18 HB3 -0.15 -0.04 0.09 -0.04 1.79 1.64 2daqA4 LYS 18 HG2 -0.90 0.12 -0.09 -0.04 1.46 0.54 2daqA4 LYS 18 HG3 -2.71 -0.03 -0.04 -0.04 1.46 -1.35 2daqA4 LYS 18 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.35 2daqA4 LYS 18 HD3 -0.11 -0.03 -0.03 -0.04 1.68 1.46 2daqA4 LYS 18 HE2 -0.10 -0.07 -0.11 -0.04 2.99 2.68 2daqA4 LYS 18 HE3 -0.25 0.03 -0.28 -0.04 2.99 2.44 2daqA4 LEU 19 H -0.26 0.19 0.18 -0.55 8.37 7.93 2daqA4 LEU 19 HA -0.03 0.18 0.90 -0.75 4.35 4.64 2daqA4 LEU 19 HB2 0.01 0.05 0.13 -0.04 1.64 1.78 2daqA4 LEU 19 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.58 2daqA4 LEU 19 HG 0.22 0.03 -0.11 -0.04 1.64 1.74 2daqA4 LEU 19 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 2daqA4 LEU 19 HD23 0.26 -0.01 -0.37 -0.04 0.89 0.72 2daqA4 GLY 20 H -0.19 0.23 0.15 -0.55 8.43 8.08 2daqA4 GLY 20 HA2 -0.14 0.20 0.84 -0.51 4.01 4.40 2daqA4 GLY 20 HA3 -0.12 -0.02 0.36 -0.51 4.01 3.72 2daqA4 ASN 21 H -0.20 0.08 0.15 -0.55 8.53 8.02 2daqA4 ASN 21 HA -0.25 0.08 0.37 -0.75 4.76 4.21 2daqA4 ASN 21 HB2 -0.35 -0.03 0.19 -0.04 2.88 2.65 2daqA4 ASN 21 HB3 -1.06 0.00 0.02 -0.04 2.79 1.70 2daqA4 ASN 21 HD21 -0.18 -0.02 0.05 -0.04 7.03 6.83 2daqA4 ASN 21 HD22 -0.14 0.01 0.02 -0.04 7.74 7.58 2daqA4 TYR 22 H -0.14 0.02 0.01 -0.55 8.29 7.63 2daqA4 TYR 22 HA 0.13 0.24 0.86 -0.75 4.56 5.03 2daqA4 TYR 22 HB2 0.03 -0.02 0.02 -0.04 3.06 3.04 2daqA4 TYR 22 HB3 0.07 -0.04 0.09 -0.04 2.98 3.06 2daqA4 TYR 22 HD2 0.05 0.07 -0.06 -0.04 7.15 7.18 2daqA4 TYR 22 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2daqA4 ARG 23 H 0.34 0.09 0.09 -0.55 8.46 8.43 2daqA4 ARG 23 HA 0.26 -0.02 0.46 -0.75 4.34 4.29 2daqA4 ARG 23 HB2 0.12 0.07 -0.30 -0.04 1.90 1.75 2daqA4 ARG 23 HB3 0.13 0.04 0.05 -0.04 1.80 1.97 2daqA4 ARG 23 HG2 -0.07 0.01 0.03 -0.04 1.67 1.60 2daqA4 ARG 23 HG3 0.06 0.00 0.08 -0.04 1.67 1.78 2daqA4 ARG 23 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 2daqA4 ARG 23 HD3 0.07 0.01 -0.09 -0.04 3.22 3.17 2daqA4 TRP 24 H 0.52 0.09 0.17 -0.55 7.97 8.20 2daqA4 TRP 24 HA 0.26 0.20 0.98 -0.75 4.62 5.32 2daqA4 TRP 24 HB2 0.01 -0.06 0.03 -0.04 3.23 3.17 2daqA4 TRP 24 HB3 0.32 0.17 0.20 -0.04 3.23 3.87 2daqA4 TRP 24 HD1 -0.04 -0.30 -0.26 -0.04 7.22 6.58 2daqA4 TRP 24 HE1 -0.06 0.02 -0.05 -0.04 10.20 10.07 2daqA4 TRP 24 HE3 0.23 -0.04 -0.39 -0.04 7.59 7.34 2daqA4 TRP 24 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 2daqA4 TRP 24 HZ3 0.30 0.18 -0.18 -0.04 7.13 7.39 2daqA4 TRP 24 HH2 0.14 0.01 -0.08 -0.04 7.19 7.22 2daqA4 TRP 25 H 0.78 0.50 0.34 -0.55 7.97 9.04 2daqA4 TRP 25 HA 0.64 0.19 0.94 -0.75 4.62 5.63 2daqA4 TRP 25 HB2 0.34 -0.02 -0.15 -0.04 3.23 3.36 2daqA4 TRP 25 HB3 0.30 -0.02 0.01 -0.04 3.23 3.48 2daqA4 TRP 25 HD1 0.13 0.21 -0.00 -0.04 7.22 7.52 2daqA4 TRP 25 HE1 0.18 0.66 0.15 -0.04 10.20 11.16 2daqA4 TRP 25 HE3 0.34 0.07 -0.04 -0.04 7.59 7.92 2daqA4 TRP 25 HZ2 0.16 -0.02 -0.17 -0.04 7.44 7.37 2daqA4 TRP 25 HZ3 0.26 -0.04 0.03 -0.04 7.13 7.34 2daqA4 TRP 25 HH2 0.23 -0.29 -0.10 -0.04 7.19 6.98 2daqA4 PRO 26 HA -0.38 0.13 0.68 -0.51 4.44 4.37 2daqA4 PRO 26 HB2 -0.23 0.04 0.01 -0.04 2.28 2.05 2daqA4 PRO 26 HB3 -1.05 0.04 0.07 -0.04 2.02 1.04 2daqA4 PRO 26 HG2 -0.46 -0.01 -0.14 -0.04 2.03 1.38 2daqA4 PRO 26 HG3 -0.57 0.05 -0.03 -0.04 2.03 1.44 2daqA4 PRO 26 HD2 -1.62 0.07 0.23 -0.04 3.68 2.31 2daqA4 PRO 26 HD3 -0.22 0.17 0.21 -0.04 3.65 3.76 2daqA4 ALA 27 H -0.09 0.82 0.53 -0.55 8.40 9.10 2daqA4 ALA 27 HA -0.59 0.02 0.79 -0.75 4.34 3.81 2daqA4 ALA 27 HB3 -0.49 -0.02 -0.17 -0.04 1.41 0.68 2daqA4 GLU 28 H -0.40 0.59 0.33 -0.55 8.60 8.57 2daqA4 GLU 28 HA -0.01 0.31 1.26 -0.75 4.29 5.10 2daqA4 GLU 28 HB2 0.22 -0.03 -0.08 -0.04 2.09 2.17 2daqA4 GLU 28 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.93 2daqA4 GLU 28 HG2 0.03 0.15 -0.18 -0.04 2.34 2.30 2daqA4 GLU 28 HG3 0.07 -0.05 -0.31 -0.04 2.34 2.01 2daqA4 ILE 29 H -0.01 0.72 0.33 -0.55 8.25 8.75 2daqA4 ILE 29 HA 0.10 0.03 0.63 -0.75 4.18 4.19 2daqA4 ILE 29 HB -0.11 0.04 0.05 -0.04 1.89 1.83 2daqA4 ILE 29 HG12 0.18 0.02 -0.09 -0.04 1.49 1.56 2daqA4 ILE 29 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.15 2daqA4 ILE 29 HG23 -0.17 0.03 -0.25 -0.04 0.93 0.50 2daqA4 ILE 29 HD13 -0.46 0.00 -0.15 -0.04 0.88 0.23 2daqA4 CYS 30 H 0.08 0.72 0.54 -0.55 8.50 9.29 2daqA4 CYS 30 HA -0.01 0.08 1.01 -0.75 4.58 4.90 2daqA4 CYS 30 HB2 0.07 -0.02 0.01 -0.04 2.97 2.99 2daqA4 CYS 30 HB3 -0.09 0.06 -0.02 -0.04 2.97 2.88 2daqA4 ASN 31 H -0.21 0.09 0.22 -0.55 8.53 8.08 2daqA4 ASN 31 HA -1.37 0.29 0.83 -0.75 4.76 3.77 2daqA4 ASN 31 HB2 -0.27 -0.16 0.06 -0.04 2.88 2.47 2daqA4 ASN 31 HB3 -0.51 0.08 0.16 -0.04 2.79 2.47 2daqA4 ASN 31 HD21 -0.15 -0.08 0.13 -0.04 7.03 6.89 2daqA4 ASN 31 HD22 -0.06 0.12 0.02 -0.04 7.74 7.78 2daqA4 PRO 32 HA -0.11 0.13 0.49 -0.51 4.44 4.44 2daqA4 PRO 32 HB2 0.12 0.06 -0.01 -0.04 2.28 2.41 2daqA4 PRO 32 HB3 0.33 0.08 0.08 -0.04 2.02 2.47 2daqA4 PRO 32 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 2daqA4 PRO 32 HG3 0.19 0.10 0.09 -0.04 2.03 2.37 2daqA4 PRO 32 HD2 -0.45 0.05 0.24 -0.04 3.68 3.48 2daqA4 PRO 32 HD3 -1.14 0.22 0.29 -0.04 3.65 2.98 2daqA4 ARG 33 H -0.17 0.04 -0.17 -0.55 8.46 7.62 2daqA4 ARG 33 HA -0.05 0.21 0.61 -0.75 4.34 4.35 2daqA4 ARG 33 HB2 -0.08 -0.03 -0.01 -0.04 1.90 1.74 2daqA4 ARG 33 HB3 -0.05 0.04 0.06 -0.04 1.80 1.81 2daqA4 ARG 33 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.44 2daqA4 ARG 33 HG3 -0.02 0.01 -0.00 -0.04 1.67 1.62 2daqA4 ARG 33 HD2 -0.01 0.04 0.02 -0.04 3.22 3.22 2daqA4 ARG 33 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2daqA4 SER 34 H -0.18 -0.05 -0.50 -0.55 8.46 7.19 2daqA4 SER 34 HA -0.12 0.16 0.63 -0.75 4.49 4.41 2daqA4 SER 34 HB2 -0.17 -0.18 0.16 -0.04 3.95 3.71 2daqA4 SER 34 HB3 -0.17 -0.00 0.07 -0.04 3.93 3.78 2daqA4 VAL 35 H -0.28 0.25 0.04 -0.55 8.24 7.71 2daqA4 VAL 35 HA -0.63 0.00 0.29 -0.75 4.13 3.04 2daqA4 VAL 35 HB -0.92 -0.03 0.06 -0.04 2.12 1.18 2daqA4 VAL 35 HG13 -0.43 0.03 -0.04 -0.04 0.97 0.50 2daqA4 VAL 35 HG23 -0.23 0.01 -0.18 -0.04 0.95 0.51 2daqA4 PRO 36 HA -0.10 0.23 0.58 -0.51 4.44 4.64 2daqA4 PRO 36 HB2 -0.03 -0.14 0.06 -0.04 2.28 2.13 2daqA4 PRO 36 HB3 -0.05 0.12 0.13 -0.04 2.02 2.18 2daqA4 PRO 36 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.01 2daqA4 PRO 36 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 2daqA4 PRO 36 HD2 -0.79 0.03 0.19 -0.04 3.68 3.07 2daqA4 PRO 36 HD3 -0.62 0.16 0.18 -0.04 3.65 3.33 2daqA4 LEU 37 H -0.03 0.22 0.17 -0.55 8.37 8.18 2daqA4 LEU 37 HA 0.01 0.13 0.32 -0.75 4.35 4.05 2daqA4 LEU 37 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.72 2daqA4 LEU 37 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 2daqA4 LEU 37 HG 0.00 0.01 0.02 -0.04 1.64 1.62 2daqA4 LEU 37 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 2daqA4 LEU 37 HD23 -0.01 0.02 0.03 -0.04 0.89 0.90 2daqA4 ASN 38 H 0.00 0.03 -0.43 -0.55 8.53 7.58 2daqA4 ASN 38 HA 0.04 0.06 0.26 -0.75 4.76 4.37 2daqA4 ASN 38 HB2 0.03 -0.07 0.03 -0.04 2.88 2.83 2daqA4 ASN 38 HB3 0.06 0.06 -0.10 -0.04 2.79 2.77 2daqA4 ASN 38 HD21 0.06 0.03 0.01 -0.04 7.03 7.09 2daqA4 ASN 38 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 2daqA4 ILE 39 H 0.00 0.53 -0.28 -0.55 8.25 7.95 2daqA4 ILE 39 HA 0.19 0.08 0.55 -0.75 4.18 4.25 2daqA4 ILE 39 HB -0.10 0.07 -0.01 -0.04 1.89 1.81 2daqA4 ILE 39 HG12 -0.13 0.03 0.08 -0.04 1.49 1.42 2daqA4 ILE 39 HG13 -0.31 -0.06 0.03 -0.04 1.21 0.82 2daqA4 ILE 39 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 2daqA4 ILE 39 HD13 0.18 0.01 -0.11 -0.04 0.88 0.92 2daqA4 GLN 40 H 0.08 0.30 -0.10 -0.55 8.47 8.20 2daqA4 GLN 40 HA 0.38 0.01 0.26 -0.75 4.36 4.25 2daqA4 GLN 40 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 2daqA4 GLN 40 HB3 0.08 -0.03 0.03 -0.04 2.02 2.06 2daqA4 GLN 40 HG2 0.13 -0.02 0.00 -0.04 2.40 2.47 2daqA4 GLN 40 HG3 0.02 -0.00 -0.29 -0.04 2.39 2.07 2daqA4 GLN 40 HE21 -0.06 0.25 -0.27 -0.04 6.97 6.85 2daqA4 GLN 40 HE22 -0.03 -0.10 -0.04 -0.04 7.69 7.48 2daqA4 GLY 41 H 0.10 0.44 -0.77 -0.55 8.43 7.65 2daqA4 GLY 41 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 2daqA4 GLY 41 HA3 0.05 -0.05 0.19 -0.51 4.01 3.69 2daqA4 LEU 42 H 0.18 0.63 -0.16 -0.55 8.37 8.48 2daqA4 LEU 42 HA 0.06 -0.09 0.38 -0.75 4.35 3.94 2daqA4 LEU 42 HB2 0.42 0.03 0.00 -0.04 1.64 2.05 2daqA4 LEU 42 HB3 0.25 -0.09 0.00 -0.04 1.64 1.76 2daqA4 LEU 42 HG 0.26 0.16 0.30 -0.04 1.64 2.32 2daqA4 LEU 42 HD13 0.41 -0.05 0.00 -0.04 0.93 1.25 2daqA4 LEU 42 HD23 0.15 -0.03 0.04 -0.04 0.89 1.01 2daqA4 LYS 43 H -0.03 0.04 0.16 -0.55 8.42 8.04 2daqA4 LYS 43 HA -0.14 0.17 0.71 -0.75 4.32 4.30 2daqA4 LYS 43 HB2 -0.04 -0.07 0.22 -0.04 1.87 1.94 2daqA4 LYS 43 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 2daqA4 LYS 43 HG2 -0.06 0.07 0.04 -0.04 1.46 1.47 2daqA4 LYS 43 HG3 -0.04 0.05 0.06 -0.04 1.46 1.49 2daqA4 LYS 43 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 2daqA4 LYS 43 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.60 2daqA4 LYS 43 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 2daqA4 LYS 43 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 2daqA4 HIS 44 H -0.24 0.27 0.16 -0.55 8.41 8.06 2daqA4 HIS 44 HA -0.19 0.18 0.88 -0.75 4.63 4.74 2daqA4 HIS 44 HB2 -0.15 -0.06 -0.01 -0.04 3.26 3.00 2daqA4 HIS 44 HB3 -1.55 0.01 -0.22 -0.04 3.20 1.40 2daqA4 HIS 44 HD2 -0.85 0.10 0.00 -0.04 6.97 6.18 2daqA4 HIS 44 HE1 0.10 -0.05 -0.16 -0.04 7.75 7.59 2daqA4 ASP 45 H -0.10 0.20 0.13 -0.55 8.40 8.07 2daqA4 ASP 45 HA -0.35 0.21 0.96 -0.75 4.63 4.69 2daqA4 ASP 45 HB2 -0.08 -0.03 -0.02 -0.04 2.71 2.53 2daqA4 ASP 45 HB3 -0.06 0.10 -0.01 -0.04 2.70 2.69 2daqA4 LEU 46 H -0.13 0.07 0.13 -0.55 8.37 7.90 2daqA4 LEU 46 HA 0.01 0.09 0.31 -0.75 4.35 3.99 2daqA4 LEU 46 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.67 2daqA4 LEU 46 HB3 0.03 0.01 0.05 -0.04 1.64 1.69 2daqA4 LEU 46 HG -0.01 0.00 0.05 -0.04 1.64 1.65 2daqA4 LEU 46 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2daqA4 LEU 46 HD23 -0.09 0.01 0.05 -0.04 0.89 0.81 2daqA4 GLY 47 H 0.14 0.12 0.09 -0.55 8.43 8.24 2daqA4 GLY 47 HA2 0.17 -0.02 0.37 -0.51 4.01 4.03 2daqA4 GLY 47 HA3 0.12 0.04 0.56 -0.51 4.01 4.22 2daqA4 ASP 48 H 0.15 0.38 -0.04 -0.55 8.40 8.34 2daqA4 ASP 48 HA -0.10 -0.01 0.19 -0.75 4.63 3.95 2daqA4 ASP 48 HB2 0.34 0.14 -0.00 -0.04 2.71 3.14 2daqA4 ASP 48 HB3 0.36 -0.03 -0.38 -0.04 2.70 2.60 2daqA4 PHE 49 H -0.73 0.31 0.21 -0.55 8.34 7.58 2daqA4 PHE 49 HA 0.42 0.19 0.90 -0.75 4.62 5.37 2daqA4 PHE 49 HB2 0.30 0.10 0.04 -0.04 3.15 3.54 2daqA4 PHE 49 HB3 0.28 0.04 0.00 -0.04 3.06 3.34 2daqA4 PHE 49 HD2 0.10 0.10 -0.20 -0.04 7.28 7.24 2daqA4 PHE 49 HE2 0.07 -0.11 -0.06 -0.04 7.38 7.24 2daqA4 PHE 49 HZ 0.06 -0.14 -0.00 -0.04 7.32 7.20 2daqA4 PRO 50 HA -0.72 0.20 0.56 -0.51 4.44 3.97 2daqA4 PRO 50 HB2 -0.42 -0.05 -0.17 -0.04 2.28 1.61 2daqA4 PRO 50 HB3 -1.28 0.03 -0.10 -0.04 2.02 0.63 2daqA4 PRO 50 HG2 -0.33 -0.03 -0.55 -0.04 2.03 1.07 2daqA4 PRO 50 HG3 -0.55 0.02 -0.15 -0.04 2.03 1.31 2daqA4 PRO 50 HD2 0.24 0.17 0.20 -0.04 3.68 4.25 2daqA4 PRO 50 HD3 -0.05 0.16 0.15 -0.04 3.65 3.87 2daqA4 VAL 51 H -0.01 0.38 0.41 -0.55 8.24 8.48 2daqA4 VAL 51 HA 0.13 0.06 1.07 -0.75 4.13 4.64 2daqA4 VAL 51 HB 0.10 -0.02 -0.15 -0.04 2.12 2.01 2daqA4 VAL 51 HG13 0.43 0.07 -0.22 -0.04 0.97 1.22 2daqA4 VAL 51 HG23 0.33 -0.02 0.01 -0.04 0.95 1.23 2daqA4 PHE 52 H 0.10 0.76 0.30 -0.55 8.34 8.94 2daqA4 PHE 52 HA -0.19 0.24 0.94 -0.75 4.62 4.86 2daqA4 PHE 52 HB2 -0.02 -0.02 -0.03 -0.04 3.15 3.05 2daqA4 PHE 52 HB3 -0.22 0.04 0.18 -0.04 3.06 3.02 2daqA4 PHE 52 HD2 -0.84 -0.02 -0.19 -0.04 7.28 6.19 2daqA4 PHE 52 HE2 -0.26 0.02 -0.16 -0.04 7.38 6.94 2daqA4 PHE 52 HZ -0.38 0.03 -0.07 -0.04 7.32 6.87 2daqA4 PHE 53 H -0.24 0.42 0.28 -0.55 8.34 8.24 2daqA4 PHE 53 HA -0.26 0.17 0.86 -0.75 4.62 4.64 2daqA4 PHE 53 HB2 -0.33 -0.11 0.26 -0.04 3.15 2.93 2daqA4 PHE 53 HB3 -0.14 0.06 0.05 -0.04 3.06 2.99 2daqA4 PHE 53 HD2 -0.13 0.00 -0.07 -0.04 7.28 7.05 2daqA4 PHE 53 HE2 0.14 0.00 -0.12 -0.04 7.38 7.37 2daqA4 PHE 53 HZ 0.17 0.02 -0.11 -0.04 7.32 7.35 2daqA4 PHE 54 H -0.04 0.43 0.29 -0.55 8.34 8.46 2daqA4 PHE 54 HA 0.00 0.07 0.44 -0.75 4.62 4.37 2daqA4 PHE 54 HB2 0.06 0.08 0.13 -0.04 3.15 3.37 2daqA4 PHE 54 HB3 0.05 -0.03 0.17 -0.04 3.06 3.21 2daqA4 PHE 54 HD2 -0.05 0.00 -0.27 -0.04 7.28 6.93 2daqA4 PHE 54 HE2 -0.09 0.03 -0.17 -0.04 7.38 7.11 2daqA4 PHE 54 HZ -0.07 0.02 -0.08 -0.04 7.32 7.15 2daqA4 GLY 55 H 0.58 0.19 0.04 -0.55 8.43 8.69 2daqA4 GLY 55 HA2 0.31 0.04 0.30 -0.51 4.01 4.15 2daqA4 GLY 55 HA3 0.52 0.09 0.51 -0.51 4.01 4.63 2daqA4 SER 56 H 0.12 0.42 -0.45 -0.55 8.46 8.00 2daqA4 SER 56 HA -0.22 0.11 0.56 -0.75 4.49 4.18 2daqA4 SER 56 HB2 -0.21 -0.02 0.02 -0.04 3.95 3.70 2daqA4 SER 56 HB3 -0.17 -0.04 -0.02 -0.04 3.93 3.66 2daqA4 HIS 57 H -0.16 0.41 -0.00 -0.55 8.41 8.11 2daqA4 HIS 57 HA -1.16 0.07 0.32 -0.75 4.63 3.11 2daqA4 HIS 57 HB2 0.04 0.19 0.43 -0.04 3.26 3.87 2daqA4 HIS 57 HB3 0.37 -0.06 0.08 -0.04 3.20 3.54 2daqA4 HIS 57 HD2 0.12 -0.01 -0.06 -0.04 6.97 6.97 2daqA4 HIS 57 HE1 0.16 -0.19 -0.04 -0.04 7.75 7.64 2daqA4 ASP 58 H -0.57 0.14 0.22 -0.55 8.40 7.64 2daqA4 ASP 58 HA -0.36 0.20 0.86 -0.75 4.63 4.58 2daqA4 ASP 58 HB2 -1.01 0.09 -0.12 -0.04 2.71 1.63 2daqA4 ASP 58 HB3 -0.24 0.09 -0.07 -0.04 2.70 2.44 2daqA4 TYR 59 H -0.25 0.16 0.16 -0.55 8.29 7.81 2daqA4 TYR 59 HA -0.23 0.45 0.99 -0.75 4.56 5.02 2daqA4 TYR 59 HB2 -0.14 -0.02 0.11 -0.04 3.06 2.97 2daqA4 TYR 59 HB3 -0.22 0.02 -0.01 -0.04 2.98 2.73 2daqA4 TYR 59 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 2daqA4 TYR 59 HE2 -0.09 0.02 -0.06 -0.04 6.85 6.67 2daqA4 TYR 60 H -0.02 0.40 0.38 -0.55 8.29 8.50 2daqA4 TYR 60 HA 0.03 0.17 0.78 -0.75 4.56 4.78 2daqA4 TYR 60 HB2 0.04 -0.00 -0.02 -0.04 3.06 3.03 2daqA4 TYR 60 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.89 2daqA4 TYR 60 HD2 -0.79 0.03 -0.03 -0.04 7.15 6.33 2daqA4 TYR 60 HE2 -0.55 -0.02 -0.08 -0.04 6.85 6.16 2daqA4 TRP 61 H 0.41 0.19 0.04 -0.55 7.97 8.06 2daqA4 TRP 61 HA 0.10 0.27 0.68 -0.75 4.62 4.92 2daqA4 TRP 61 HB2 0.10 0.01 0.06 -0.04 3.23 3.36 2daqA4 TRP 61 HB3 0.14 -0.01 -0.11 -0.04 3.23 3.21 2daqA4 TRP 61 HD1 0.08 -0.05 -0.15 -0.04 7.22 7.06 2daqA4 TRP 61 HE1 -0.03 0.27 -0.27 -0.04 10.20 10.13 2daqA4 TRP 61 HE3 0.05 0.03 -0.53 -0.04 7.59 7.10 2daqA4 TRP 61 HZ2 -0.19 -0.02 -0.18 -0.04 7.44 7.01 2daqA4 TRP 61 HZ3 -0.19 0.12 -0.04 -0.04 7.13 6.98 2daqA4 TRP 61 HH2 -0.27 -0.05 -0.05 -0.04 7.19 6.78 2daqA4 VAL 62 H 0.09 0.47 0.15 -0.55 8.24 8.39 2daqA4 VAL 62 HA 0.11 0.13 0.98 -0.75 4.13 4.60 2daqA4 VAL 62 HB 0.20 0.02 0.01 -0.04 2.12 2.31 2daqA4 VAL 62 HG13 0.18 -0.02 -0.20 -0.04 0.97 0.89 2daqA4 VAL 62 HG23 0.17 0.01 0.03 -0.04 0.95 1.11 2daqA4 HIS 63 H 0.16 0.10 0.13 -0.55 8.41 8.25 2daqA4 HIS 63 HA -0.11 0.03 0.37 -0.75 4.63 4.16 2daqA4 HIS 63 HB2 0.01 -0.07 0.22 -0.04 3.26 3.39 2daqA4 HIS 63 HB3 0.01 0.03 0.16 -0.04 3.20 3.35 2daqA4 HIS 63 HD2 0.02 -0.13 -0.08 -0.04 6.97 6.74 2daqA4 HIS 63 HE1 0.03 0.00 -0.03 -0.04 7.75 7.70 2daqA4 GLN 64 H -0.00 0.13 0.16 -0.55 8.47 8.21 2daqA4 GLN 64 HA 0.05 0.23 0.98 -0.75 4.36 4.87 2daqA4 GLN 64 HB2 0.28 -0.02 0.13 -0.04 2.15 2.50 2daqA4 GLN 64 HB3 0.31 0.07 -0.00 -0.04 2.02 2.36 2daqA4 GLN 64 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.34 2daqA4 GLN 64 HG3 0.05 0.03 -0.22 -0.04 2.39 2.21 2daqA4 GLN 64 HE21 0.08 -0.01 0.00 -0.04 6.97 6.99 2daqA4 GLN 64 HE22 0.09 0.01 0.00 -0.04 7.69 7.75 2daqA4 GLY 65 H 0.06 0.19 0.16 -0.55 8.43 8.29 2daqA4 GLY 65 HA2 -0.03 0.08 0.35 -0.51 4.01 3.91 2daqA4 GLY 65 HA3 -0.07 0.18 0.70 -0.51 4.01 4.32 2daqA4 ARG 66 H -0.03 0.06 -0.39 -0.55 8.46 7.55 2daqA4 ARG 66 HA 0.17 0.22 0.70 -0.75 4.34 4.67 2daqA4 ARG 66 HB2 0.08 0.04 -0.10 -0.04 1.90 1.88 2daqA4 ARG 66 HB3 0.16 -0.03 0.04 -0.04 1.80 1.92 2daqA4 ARG 66 HG2 -0.21 -0.00 -0.24 -0.04 1.67 1.17 2daqA4 ARG 66 HG3 0.30 0.00 -0.08 -0.04 1.67 1.85 2daqA4 ARG 66 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 2daqA4 ARG 66 HD3 0.09 0.07 -0.10 -0.04 3.22 3.24 2daqA4 VAL 67 H 0.17 -0.12 -0.05 -0.55 8.24 7.69 2daqA4 VAL 67 HA 0.46 0.33 0.87 -0.75 4.13 5.04 2daqA4 VAL 67 HB 0.27 0.23 0.11 -0.04 2.12 2.68 2daqA4 VAL 67 HG13 0.26 -0.03 -0.09 -0.04 0.97 1.07 2daqA4 VAL 67 HG23 0.20 -0.05 -0.13 -0.04 0.95 0.93 2daqA4 PHE 68 H 0.57 0.12 0.23 -0.55 8.34 8.70 2daqA4 PHE 68 HA 0.13 0.27 0.93 -0.75 4.62 5.20 2daqA4 PHE 68 HB2 0.15 -0.08 0.01 -0.04 3.15 3.18 2daqA4 PHE 68 HB3 0.13 0.08 -0.11 -0.04 3.06 3.12 2daqA4 PHE 68 HD2 0.05 0.03 -0.20 -0.04 7.28 7.12 2daqA4 PHE 68 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 2daqA4 PHE 68 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.18 2daqA4 PRO 69 HA 0.18 0.16 0.67 -0.51 4.44 4.94 2daqA4 PRO 69 HB2 0.13 0.04 -0.03 -0.04 2.28 2.38 2daqA4 PRO 69 HB3 0.07 0.06 0.09 -0.04 2.02 2.19 2daqA4 PRO 69 HG2 0.09 0.01 0.10 -0.04 2.03 2.19 2daqA4 PRO 69 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2daqA4 PRO 69 HD2 0.24 0.08 0.20 -0.04 3.68 4.15 2daqA4 PRO 69 HD3 -0.15 0.18 0.22 -0.04 3.65 3.86 2daqA4 TYR 70 H 0.31 0.44 0.28 -0.55 8.29 8.76 2daqA4 TYR 70 HA 0.32 0.02 0.61 -0.75 4.56 4.76 2daqA4 TYR 70 HB2 -0.22 -0.06 -0.12 -0.04 3.06 2.61 2daqA4 TYR 70 HB3 0.08 0.07 0.06 -0.04 2.98 3.15 2daqA4 TYR 70 HD2 -0.78 -0.06 -0.29 -0.04 7.15 5.97 2daqA4 TYR 70 HE2 -0.61 -0.07 -0.06 -0.04 6.85 6.06 2daqA4 VAL 71 H -0.19 0.10 0.15 -0.55 8.24 7.75 2daqA4 VAL 71 HA 0.10 0.20 0.66 -0.75 4.13 4.34 2daqA4 VAL 71 HB -0.11 -0.03 -0.04 -0.04 2.12 1.91 2daqA4 VAL 71 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.74 2daqA4 VAL 71 HG23 0.04 0.02 -0.12 -0.04 0.95 0.84 2daqA4 GLU 72 H 0.02 0.22 -0.01 -0.55 8.60 8.28 2daqA4 GLU 72 HA -0.27 0.17 0.95 -0.75 4.29 4.39 2daqA4 GLU 72 HB2 0.16 0.04 0.01 -0.04 2.09 2.25 2daqA4 GLU 72 HB3 0.12 0.02 0.21 -0.04 1.99 2.30 2daqA4 GLU 72 HG2 -0.69 0.03 -0.04 -0.04 2.34 1.60 2daqA4 GLU 72 HG3 0.26 0.03 -0.03 -0.04 2.34 2.56 2daqA4 GLY 73 H -0.14 0.14 -0.18 -0.55 8.43 7.70 2daqA4 GLY 73 HA2 -0.06 -0.07 0.30 -0.51 4.01 3.67 2daqA4 GLY 73 HA3 -0.03 0.21 0.72 -0.51 4.01 4.40 2daqA4 ASP 74 H -0.06 0.06 -0.16 -0.55 8.40 7.69 2daqA4 ASP 74 HA -0.03 0.05 0.36 -0.75 4.63 4.26 2daqA4 ASP 74 HB2 -0.04 0.07 -0.54 -0.04 2.71 2.17 2daqA4 ASP 74 HB3 -0.05 0.01 0.02 -0.04 2.70 2.63 2daqA4 LYS 75 H -0.03 0.14 0.06 -0.55 8.42 8.03 2daqA4 LYS 75 HA -0.03 0.02 0.34 -0.75 4.32 3.90 2daqA4 LYS 75 HB2 -0.02 -0.02 -0.23 -0.04 1.87 1.56 2daqA4 LYS 75 HB3 -0.00 0.05 0.15 -0.04 1.79 1.95 2daqA4 LYS 75 HG2 -0.02 0.01 0.04 -0.04 1.46 1.44 2daqA4 LYS 75 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2daqA4 LYS 75 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2daqA4 LYS 75 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2daqA4 LYS 75 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2daqA4 LYS 75 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2daqA4 SER 76 H -0.04 0.02 -0.06 -0.55 8.46 7.83 2daqA4 SER 76 HA -0.03 0.12 0.37 -0.75 4.49 4.19 2daqA4 SER 76 HB2 -0.02 0.08 -0.06 -0.04 3.95 3.91 2daqA4 SER 76 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.83 2daqA4 PHE 77 H 0.06 0.20 0.13 -0.55 8.34 8.17 2daqA4 PHE 77 HA -0.08 0.16 0.82 -0.75 4.62 4.77 2daqA4 PHE 77 HB2 -0.20 0.13 0.13 -0.04 3.15 3.17 2daqA4 PHE 77 HB3 -0.26 -0.02 0.26 -0.04 3.06 3.00 2daqA4 PHE 77 HD2 -0.13 0.02 0.06 -0.04 7.28 7.18 2daqA4 PHE 77 HE2 -0.10 -0.02 0.02 -0.04 7.38 7.23 2daqA4 PHE 77 HZ -0.10 -0.01 0.01 -0.04 7.32 7.17 2daqA4 ALA 78 H -0.03 0.22 -0.49 -0.55 8.40 7.55 2daqA4 ALA 78 HA 0.10 0.05 0.38 -0.75 4.34 4.13 2daqA4 ALA 78 HB3 0.18 -0.00 -0.07 -0.04 1.41 1.47 2daqA4 GLU 79 H -0.03 0.29 0.15 -0.55 8.60 8.46 2daqA4 GLU 79 HA -0.00 0.20 0.70 -0.75 4.29 4.43 2daqA4 GLU 79 HB2 -0.06 -0.04 -0.10 -0.04 2.09 1.86 2daqA4 GLU 79 HB3 -0.04 -0.00 -0.03 -0.04 1.99 1.88 2daqA4 GLU 79 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.37 2daqA4 GLU 79 HG3 -0.02 0.26 -0.02 -0.04 2.34 2.51 2daqA4 GLY 80 H -0.01 0.14 0.12 -0.55 8.43 8.13 2daqA4 GLY 80 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2daqA4 GLY 80 HA3 -0.01 0.18 0.83 -0.51 4.01 4.49 2daqA4 GLN 81 H 0.00 0.05 0.10 -0.55 8.47 8.07 2daqA4 GLN 81 HA 0.01 -0.11 0.43 -0.75 4.36 3.95 2daqA4 GLN 81 HB2 0.03 -0.04 -0.38 -0.04 2.15 1.72 2daqA4 GLN 81 HB3 0.05 0.14 0.10 -0.04 2.02 2.26 2daqA4 GLN 81 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 2daqA4 GLN 81 HG3 0.02 -0.09 0.06 -0.04 2.39 2.34 2daqA4 GLN 81 HE21 0.01 -0.03 0.02 -0.04 6.97 6.94 2daqA4 GLN 81 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2daqA4 THR 82 H 0.01 -0.09 0.17 -0.55 8.28 7.82 2daqA4 THR 82 HA 0.02 0.29 0.89 -0.75 4.39 4.83 2daqA4 THR 82 HB 0.01 0.04 0.00 -0.04 4.32 4.33 2daqA4 THR 82 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2daqA4 SER 83 H 0.02 -0.13 0.15 -0.55 8.46 7.94 2daqA4 SER 83 HA 0.02 0.01 0.35 -0.75 4.49 4.11 2daqA4 SER 83 HB2 0.01 -0.07 0.16 -0.04 3.95 4.02 2daqA4 SER 83 HB3 0.02 0.04 -0.04 -0.04 3.93 3.90 2daqA4 ILE 84 H 0.02 0.01 0.12 -0.55 8.25 7.85 2daqA4 ILE 84 HA 0.03 -0.07 0.42 -0.75 4.18 3.80 2daqA4 ILE 84 HB 0.04 0.20 -0.36 -0.04 1.89 1.72 2daqA4 ILE 84 HG12 0.03 -0.00 0.00 -0.04 1.49 1.48 2daqA4 ILE 84 HG13 0.03 -0.01 0.05 -0.04 1.21 1.23 2daqA4 ILE 84 HG23 0.05 -0.04 -0.13 -0.04 0.93 0.77 2daqA4 ILE 84 HD13 0.03 0.01 -0.11 -0.04 0.88 0.76 2daqA4 ASN 85 H 0.04 0.03 0.13 -0.55 8.53 8.19 2daqA4 ASN 85 HA 0.04 0.16 0.43 -0.75 4.76 4.63 2daqA4 ASN 85 HB2 0.04 -0.07 0.17 -0.04 2.88 2.99 2daqA4 ASN 85 HB3 0.06 0.01 0.06 -0.04 2.79 2.88 2daqA4 ASN 85 HD21 0.05 -0.03 0.00 -0.04 7.03 7.01 2daqA4 ASN 85 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 2daqA4 LYS 86 H 0.07 -0.03 0.00 -0.55 8.42 7.91 2daqA4 LYS 86 HA 0.12 -0.00 0.34 -0.75 4.32 4.02 2daqA4 LYS 86 HB2 0.10 0.32 -0.63 -0.04 1.87 1.62 2daqA4 LYS 86 HB3 0.16 -0.22 0.06 -0.04 1.79 1.76 2daqA4 LYS 86 HG2 0.14 -0.07 0.09 -0.04 1.46 1.57 2daqA4 LYS 86 HG3 0.09 0.08 -0.07 -0.04 1.46 1.52 2daqA4 LYS 86 HD2 0.17 0.08 -0.01 -0.04 1.69 1.88 2daqA4 LYS 86 HD3 0.21 -0.14 0.06 -0.04 1.68 1.77 2daqA4 LYS 86 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.01 2daqA4 LYS 86 HE3 0.08 0.06 -0.03 -0.04 2.99 3.06 2daqA4 THR 87 H 0.25 0.12 0.16 -0.55 8.28 8.27 2daqA4 THR 87 HA 0.22 0.22 0.70 -0.75 4.39 4.78 2daqA4 THR 87 HB 0.44 -0.02 0.14 -0.04 4.32 4.85 2daqA4 THR 87 HG23 0.41 0.03 -0.09 -0.04 1.22 1.52 2daqA4 PHE 88 H 0.54 0.09 0.12 -0.55 8.34 8.53 2daqA4 PHE 88 HA -1.23 0.12 0.39 -0.75 4.62 3.16 2daqA4 PHE 88 HB2 0.16 0.02 0.16 -0.04 3.15 3.46 2daqA4 PHE 88 HB3 0.01 -0.03 0.13 -0.04 3.06 3.12 2daqA4 PHE 88 HD2 -0.55 -0.00 0.01 -0.04 7.28 6.70 2daqA4 PHE 88 HE2 0.07 0.13 0.07 -0.04 7.38 7.61 2daqA4 PHE 88 HZ 0.12 0.03 0.06 -0.04 7.32 7.49 2daqA4 LYS 89 H 0.13 0.13 -0.21 -0.55 8.42 7.92 2daqA4 LYS 89 HA -0.23 0.06 0.41 -0.75 4.32 3.82 2daqA4 LYS 89 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 2daqA4 LYS 89 HB3 0.06 0.13 0.11 -0.04 1.79 2.05 2daqA4 LYS 89 HG2 0.00 0.04 -0.24 -0.04 1.46 1.22 2daqA4 LYS 89 HG3 -0.04 -0.14 -0.03 -0.04 1.46 1.21 2daqA4 LYS 89 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 2daqA4 LYS 89 HD3 0.03 0.24 0.08 -0.04 1.68 1.99 2daqA4 LYS 89 HE2 -0.01 -0.11 -0.01 -0.04 2.99 2.82 2daqA4 LYS 89 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 2daqA4 LYS 90 H 0.04 0.13 -0.55 -0.55 8.42 7.49 2daqA4 LYS 90 HA -0.00 0.04 0.46 -0.75 4.32 4.06 2daqA4 LYS 90 HB2 0.07 0.13 0.13 -0.04 1.87 2.17 2daqA4 LYS 90 HB3 0.13 0.03 0.25 -0.04 1.79 2.17 2daqA4 LYS 90 HG2 0.16 -0.05 -0.05 -0.04 1.46 1.48 2daqA4 LYS 90 HG3 0.08 -0.07 0.11 -0.04 1.46 1.54 2daqA4 LYS 90 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 2daqA4 LYS 90 HD3 0.10 0.01 0.02 -0.04 1.68 1.76 2daqA4 LYS 90 HE2 0.18 0.02 0.02 -0.04 2.99 3.17 2daqA4 LYS 90 HE3 0.11 -0.03 0.02 -0.04 2.99 3.06 2daqA4 ALA 91 H -0.07 0.69 -0.12 -0.55 8.40 8.35 2daqA4 ALA 91 HA 0.09 -0.10 0.42 -0.75 4.34 4.00 2daqA4 ALA 91 HB3 -0.08 0.02 -0.12 -0.04 1.41 1.18 2daqA4 LEU 92 H -0.43 0.61 -0.08 -0.55 8.37 7.92 2daqA4 LEU 92 HA -0.44 0.00 0.42 -0.75 4.35 3.58 2daqA4 LEU 92 HB2 -0.32 0.11 0.23 -0.04 1.64 1.61 2daqA4 LEU 92 HB3 -0.24 -0.02 0.03 -0.04 1.64 1.37 2daqA4 LEU 92 HG -1.10 0.16 0.05 -0.04 1.64 0.70 2daqA4 LEU 92 HD13 -0.66 -0.04 -0.13 -0.04 0.93 0.07 2daqA4 LEU 92 HD23 -0.22 -0.01 0.01 -0.04 0.89 0.63 2daqA4 GLU 93 H -0.19 0.63 -0.07 -0.55 8.60 8.42 2daqA4 GLU 93 HA -0.15 0.02 0.38 -0.75 4.29 3.80 2daqA4 GLU 93 HB2 -0.08 0.07 0.16 -0.04 2.09 2.20 2daqA4 GLU 93 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.86 2daqA4 GLU 93 HG2 -0.09 -0.07 0.07 -0.04 2.34 2.21 2daqA4 GLU 93 HG3 -0.08 0.28 0.10 -0.04 2.34 2.61 2daqA4 GLU 94 H -0.17 0.53 -0.15 -0.55 8.60 8.27 2daqA4 GLU 94 HA -0.14 -0.01 0.37 -0.75 4.29 3.76 2daqA4 GLU 94 HB2 -0.09 0.09 0.25 -0.04 2.09 2.30 2daqA4 GLU 94 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.85 2daqA4 GLU 94 HG2 0.00 -0.04 0.07 -0.04 2.34 2.34 2daqA4 GLU 94 HG3 0.08 0.12 0.09 -0.04 2.34 2.59 2daqA4 ALA 95 H -0.86 0.77 -0.11 -0.55 8.40 7.65 2daqA4 ALA 95 HA -2.21 -0.08 0.29 -0.75 4.34 1.59 2daqA4 ALA 95 HB3 -0.88 0.07 0.09 -0.04 1.41 0.65 2daqA4 ALA 96 H -0.41 0.48 -0.41 -0.55 8.40 7.51 2daqA4 ALA 96 HA -0.28 -0.02 0.37 -0.75 4.34 3.65 2daqA4 ALA 96 HB3 -0.14 0.02 0.14 -0.04 1.41 1.39 2daqA4 LYS 97 H -0.16 0.49 0.06 -0.55 8.42 8.25 2daqA4 LYS 97 HA -0.04 -0.02 0.34 -0.75 4.32 3.85 2daqA4 LYS 97 HB2 -0.09 0.09 0.22 -0.04 1.87 2.05 2daqA4 LYS 97 HB3 -0.05 -0.05 0.10 -0.04 1.79 1.75 2daqA4 LYS 97 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 2daqA4 LYS 97 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.42 2daqA4 LYS 97 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2daqA4 LYS 97 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 2daqA4 LYS 97 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2daqA4 LYS 97 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2daqA4 ARG 98 H -0.09 0.43 -0.07 -0.55 8.46 8.18 2daqA4 ARG 98 HA 0.01 -0.05 0.35 -0.75 4.34 3.90 2daqA4 ARG 98 HB2 0.01 0.18 0.11 -0.04 1.90 2.16 2daqA4 ARG 98 HB3 0.12 -0.02 -0.04 -0.04 1.80 1.81 2daqA4 ARG 98 HG2 0.41 -0.02 -0.04 -0.04 1.67 1.99 2daqA4 ARG 98 HG3 0.11 -0.03 0.02 -0.04 1.67 1.72 2daqA4 ARG 98 HD2 0.04 -0.08 0.03 -0.04 3.22 3.17 2daqA4 ARG 98 HD3 -0.03 0.28 -0.13 -0.04 3.22 3.30 2daqA4 PHE 99 H 0.00 0.62 -0.05 -0.55 8.34 8.35 2daqA4 PHE 99 HA -0.07 -0.08 0.40 -0.75 4.62 4.11 2daqA4 PHE 99 HB2 -0.34 0.04 0.17 -0.04 3.15 2.97 2daqA4 PHE 99 HB3 -0.15 0.21 0.19 -0.04 3.06 3.27 2daqA4 PHE 99 HD2 -0.07 -0.02 -0.12 -0.04 7.28 7.03 2daqA4 PHE 99 HE2 0.14 0.13 0.00 -0.04 7.38 7.61 2daqA4 PHE 99 HZ 0.11 -0.06 -0.03 -0.04 7.32 7.31 2daqA4 GLN 100 H 0.10 0.71 -0.16 -0.55 8.47 8.57 2daqA4 GLN 100 HA 0.09 0.00 0.51 -0.75 4.36 4.21 2daqA4 GLN 100 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 2daqA4 GLN 100 HB3 0.04 -0.09 0.07 -0.04 2.02 2.00 2daqA4 GLN 100 HG2 0.17 0.00 -0.01 -0.04 2.40 2.52 2daqA4 GLN 100 HG3 0.02 -0.08 -0.26 -0.04 2.39 2.02 2daqA4 GLN 100 HE21 0.20 0.04 -0.05 -0.04 6.97 7.12 2daqA4 GLN 100 HE22 0.08 -0.04 -0.03 -0.04 7.69 7.66 2daqA4 GLU 101 H -0.00 0.59 0.03 -0.55 8.60 8.68 2daqA4 GLU 101 HA -0.02 0.03 0.54 -0.75 4.29 4.09 2daqA4 GLU 101 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.18 2daqA4 GLU 101 HB3 -0.02 -0.10 0.02 -0.04 1.99 1.85 2daqA4 GLU 101 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.18 2daqA4 GLU 101 HG3 -0.01 -0.05 -0.64 -0.04 2.34 1.61 2daqA4 LEU 102 H -0.04 0.88 0.13 -0.55 8.37 8.79 2daqA4 LEU 102 HA -0.04 -0.05 0.25 -0.75 4.35 3.75 2daqA4 LEU 102 HB2 -0.13 0.06 0.09 -0.04 1.64 1.62 2daqA4 LEU 102 HB3 -0.11 0.09 -0.02 -0.04 1.64 1.56 2daqA4 LEU 102 HG -0.02 0.08 -0.01 -0.04 1.64 1.65 2daqA4 LEU 102 HD13 -0.00 -0.07 -0.03 -0.04 0.93 0.79 2daqA4 LEU 102 HD23 -0.01 0.04 -0.28 -0.04 0.89 0.60 2daqA4 LYS 103 H -0.17 0.36 -0.14 -0.55 8.42 7.92 2daqA4 LYS 103 HA -0.10 0.01 0.28 -0.75 4.32 3.77 2daqA4 LYS 103 HB2 -0.08 -0.06 0.05 -0.04 1.87 1.75 2daqA4 LYS 103 HB3 -0.21 -0.04 0.12 -0.04 1.79 1.62 2daqA4 LYS 103 HG2 -0.10 0.03 -0.01 -0.04 1.46 1.34 2daqA4 LYS 103 HG3 -0.04 0.02 -0.06 -0.04 1.46 1.34 2daqA4 LYS 103 HD2 -0.10 -0.09 0.03 -0.04 1.69 1.49 2daqA4 LYS 103 HD3 -0.02 0.10 -0.04 -0.04 1.68 1.68 2daqA4 LYS 103 HE2 0.15 -0.08 -0.01 -0.04 2.99 3.01 2daqA4 LYS 103 HE3 0.05 0.02 0.06 -0.04 2.99 3.08 2daqA4 ALA 104 H -0.05 0.10 -0.89 -0.55 8.40 7.01 2daqA4 ALA 104 HA -0.02 -0.07 0.45 -0.75 4.34 3.95 2daqA4 ALA 104 HB3 -0.02 -0.04 0.26 -0.04 1.41 1.58 2daqA4 SER 105 H -0.03 0.32 0.15 -0.55 8.46 8.36 2daqA4 SER 105 HA -0.03 0.13 0.62 -0.75 4.49 4.46 2daqA4 SER 105 HB2 -0.02 -0.11 -0.18 -0.04 3.95 3.60 2daqA4 SER 105 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.91 2daqA4 GLY 106 H -0.03 0.00 0.06 -0.55 8.43 7.92 2daqA4 GLY 106 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.70 2daqA4 GLY 106 HA3 -0.03 0.25 0.77 -0.51 4.01 4.49 2daqA4 PRO 107 HA -0.03 0.10 0.46 -0.51 4.44 4.47 2daqA4 PRO 107 HB2 -0.05 0.03 0.21 -0.04 2.28 2.42 2daqA4 PRO 107 HB3 -0.04 0.01 0.08 -0.04 2.02 2.04 2daqA4 PRO 107 HG2 -0.05 0.02 0.09 -0.04 2.03 2.05 2daqA4 PRO 107 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 2daqA4 PRO 107 HD2 -0.03 0.16 0.09 -0.04 3.68 3.86 2daqA4 PRO 107 HD3 -0.02 0.07 0.12 -0.04 3.65 3.78 2daqA4 SER 108 H -0.03 0.66 -0.03 -0.55 8.46 8.52 2daqA4 SER 108 HA -0.03 0.17 0.94 -0.75 4.49 4.81 2daqA4 SER 108 HB2 -0.02 0.11 -0.09 -0.04 3.95 3.90 2daqA4 SER 108 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2daqA4 SER 109 H -0.03 0.32 -0.04 -0.55 8.46 8.17 2daqA4 SER 109 HA -0.02 0.10 0.69 -0.75 4.49 4.50 2daqA4 SER 109 HB2 -0.02 0.02 -0.30 -0.04 3.95 3.61 2daqA4 SER 109 HB3 -0.02 0.00 -0.04 -0.04 3.93 3.83 2daqA4 GLY 110 H -0.02 0.12 0.01 -0.55 8.43 8.00 2daqA4 GLY 110 HA2 -0.02 0.21 0.52 -0.51 4.01 4.21 2daqA4 GLY 110 HA3 -0.02 0.08 0.13 -0.51 4.01 3.69