============================================================================= 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 13.365 5.082 -9.420 -99.200 -91.000 TYR 11 0.840 14.547 2.306 -3.072 -99.200 -91.000 TRP 16 1.040 -3.878 3.570 -6.604 -99.200 -91.000 TRP6 16 1.020 -5.565 3.356 -4.984 -99.200 -91.000 TYR 22 0.840 -12.990 -8.688 -1.454 -99.200 -91.000 TRP 24 1.040 -6.111 -2.910 -8.401 -99.200 -91.000 TRP6 24 1.020 -4.044 -3.059 -9.506 -99.200 -91.000 TRP 25 1.040 -4.768 -1.361 1.506 -99.200 -91.000 TRP6 25 1.020 -6.834 -2.059 2.376 -99.200 -91.000 HIS 44 0.900 10.115 -12.384 -0.892 -99.200 -91.000 PHE 49 1.000 8.471 -1.921 -5.536 -99.200 -91.000 PHE 52 1.000 2.668 1.480 6.387 -99.200 -91.000 PHE 53 1.000 0.084 -4.097 0.704 -99.200 -91.000 PHE 54 1.000 0.003 4.215 2.105 -99.200 -91.000 HIS 57 0.900 -1.448 1.147 9.940 -99.200 -91.000 TYR 59 0.840 6.727 -2.085 6.958 -99.200 -91.000 TYR 60 0.840 2.029 -7.616 3.271 -99.200 -91.000 TRP 61 1.040 10.578 -7.850 1.034 -99.200 -91.000 TRP6 61 1.020 12.185 -6.334 0.238 -99.200 -91.000 HIS 63 0.900 9.526 -7.892 -10.850 -99.200 -91.000 PHE 68 1.000 -2.153 0.969 -13.208 -99.200 -91.000 TYR 70 0.840 -3.121 8.490 -4.323 -99.200 -91.000 PHE 77 1.000 -12.150 12.230 -4.669 -99.200 -91.000 PHE 88 1.000 -10.567 1.043 -0.174 -99.200 -91.000 PHE 99 1.000 0.371 12.450 -4.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA19 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 2daqA19 GLY 1 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70 2daqA19 SER 2 H -0.01 0.33 0.18 -0.55 8.46 8.42 2daqA19 SER 2 HA -0.00 0.04 0.41 -0.75 4.49 4.18 2daqA19 SER 2 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.88 2daqA19 SER 2 HB3 -0.02 0.15 -0.27 -0.04 3.93 3.75 2daqA19 SER 3 H -0.02 0.04 0.02 -0.55 8.46 7.95 2daqA19 SER 3 HA -0.01 -0.03 0.27 -0.75 4.49 3.97 2daqA19 SER 3 HB2 -0.04 -0.05 -0.30 -0.04 3.95 3.52 2daqA19 SER 3 HB3 -0.02 0.14 0.01 -0.04 3.93 4.01 2daqA19 GLY 4 H 0.00 0.06 0.07 -0.55 8.43 8.02 2daqA19 GLY 4 HA2 0.03 -0.05 0.37 -0.51 4.01 3.85 2daqA19 GLY 4 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 2daqA19 SER 5 H 0.07 0.02 0.00 -0.55 8.46 8.00 2daqA19 SER 5 HA 0.06 -0.03 0.32 -0.75 4.49 4.08 2daqA19 SER 5 HB2 0.04 0.19 0.02 -0.04 3.95 4.16 2daqA19 SER 5 HB3 0.05 -0.00 0.01 -0.04 3.93 3.94 2daqA19 SER 6 H 0.05 0.11 -0.05 -0.55 8.46 8.02 2daqA19 SER 6 HA 0.03 0.28 0.83 -0.75 4.49 4.87 2daqA19 SER 6 HB2 0.03 -0.01 -0.37 -0.04 3.95 3.56 2daqA19 SER 6 HB3 0.07 0.10 -0.14 -0.04 3.93 3.92 2daqA19 GLY 7 H 0.02 0.13 0.06 -0.55 8.43 8.09 2daqA19 GLY 7 HA2 0.00 0.03 0.31 -0.51 4.01 3.83 2daqA19 GLY 7 HA3 0.01 -0.04 0.37 -0.51 4.01 3.84 2daqA19 LYS 8 H 0.02 0.03 0.02 -0.55 8.42 7.94 2daqA19 LYS 8 HA -0.02 0.09 0.62 -0.75 4.32 4.25 2daqA19 LYS 8 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.87 2daqA19 LYS 8 HB3 -0.13 0.08 0.04 -0.04 1.79 1.74 2daqA19 LYS 8 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.39 2daqA19 LYS 8 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.41 2daqA19 LYS 8 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.60 2daqA19 LYS 8 HD3 -0.00 -0.10 -0.03 -0.04 1.68 1.51 2daqA19 LYS 8 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2daqA19 LYS 8 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2daqA19 LEU 9 H -0.05 -0.02 0.10 -0.55 8.37 7.86 2daqA19 LEU 9 HA -0.01 0.16 0.44 -0.75 4.35 4.18 2daqA19 LEU 9 HB2 -0.14 -0.03 0.12 -0.04 1.64 1.55 2daqA19 LEU 9 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 2daqA19 LEU 9 HG 0.08 0.01 -0.02 -0.04 1.64 1.66 2daqA19 LEU 9 HD13 0.13 -0.02 0.07 -0.04 0.93 1.07 2daqA19 LEU 9 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.57 2daqA19 HIS 10 H -0.12 0.29 0.14 -0.55 8.41 8.18 2daqA19 HIS 10 HA -0.30 0.04 0.37 -0.75 4.63 3.98 2daqA19 HIS 10 HB2 -0.08 -0.04 -0.27 -0.04 3.26 2.83 2daqA19 HIS 10 HB3 -0.11 0.05 0.02 -0.04 3.20 3.13 2daqA19 HIS 10 HD2 -0.29 -0.11 0.08 -0.04 6.97 6.61 2daqA19 HIS 10 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2daqA19 TYR 11 H -0.16 0.08 0.06 -0.55 8.29 7.71 2daqA19 TYR 11 HA -0.09 0.07 0.19 -0.75 4.56 3.97 2daqA19 TYR 11 HB2 0.02 0.04 0.00 -0.04 3.06 3.08 2daqA19 TYR 11 HB3 -0.01 -0.04 -0.04 -0.04 2.98 2.86 2daqA19 TYR 11 HD2 -0.00 0.08 -0.10 -0.04 7.15 7.08 2daqA19 TYR 11 HE2 0.09 0.04 0.04 -0.04 6.85 6.98 2daqA19 LYS 12 H 0.09 0.21 0.16 -0.55 8.42 8.33 2daqA19 LYS 12 HA 0.03 -0.00 0.38 -0.75 4.32 3.97 2daqA19 LYS 12 HB2 0.04 0.04 -0.21 -0.04 1.87 1.70 2daqA19 LYS 12 HB3 0.00 0.03 0.14 -0.04 1.79 1.92 2daqA19 LYS 12 HG2 0.01 -0.03 0.11 -0.04 1.46 1.50 2daqA19 LYS 12 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.34 2daqA19 LYS 12 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2daqA19 LYS 12 HD3 -0.02 -0.11 -0.01 -0.04 1.68 1.50 2daqA19 LYS 12 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 2daqA19 LYS 12 HE3 -0.02 0.08 0.00 -0.04 2.99 3.01 2daqA19 GLN 13 H 0.02 0.19 0.03 -0.55 8.47 8.17 2daqA19 GLN 13 HA 0.02 0.12 0.74 -0.75 4.36 4.49 2daqA19 GLN 13 HB2 0.03 0.15 -0.14 -0.04 2.15 2.15 2daqA19 GLN 13 HB3 -0.02 0.18 -0.02 -0.04 2.02 2.12 2daqA19 GLN 13 HG2 0.05 -0.06 -0.40 -0.04 2.40 1.95 2daqA19 GLN 13 HG3 0.08 -0.00 0.04 -0.04 2.39 2.46 2daqA19 GLN 13 HE21 0.10 0.05 -0.01 -0.04 6.97 7.07 2daqA19 GLN 13 HE22 0.06 0.04 -0.04 -0.04 7.69 7.71 2daqA19 ILE 14 H 0.10 0.19 0.19 -0.55 8.25 8.19 2daqA19 ILE 14 HA 0.08 0.13 0.88 -0.75 4.18 4.52 2daqA19 ILE 14 HB 0.28 0.04 0.23 -0.04 1.89 2.40 2daqA19 ILE 14 HG12 0.09 -0.08 0.03 -0.04 1.49 1.48 2daqA19 ILE 14 HG13 0.25 0.03 0.10 -0.04 1.21 1.55 2daqA19 ILE 14 HG23 -0.39 0.05 0.04 -0.04 0.93 0.59 2daqA19 ILE 14 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 2daqA19 VAL 15 H -0.00 0.97 0.64 -0.55 8.24 9.30 2daqA19 VAL 15 HA 0.17 0.15 0.96 -0.75 4.13 4.65 2daqA19 VAL 15 HB 0.22 -0.06 -0.04 -0.04 2.12 2.20 2daqA19 VAL 15 HG13 0.12 0.00 -0.23 -0.04 0.97 0.83 2daqA19 VAL 15 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 2daqA19 TRP 16 H 0.49 0.65 0.35 -0.55 7.97 8.92 2daqA19 TRP 16 HA 0.22 0.10 0.86 -0.75 4.62 5.05 2daqA19 TRP 16 HB2 0.19 -0.06 0.15 -0.04 3.23 3.47 2daqA19 TRP 16 HB3 0.32 0.01 -0.07 -0.04 3.23 3.45 2daqA19 TRP 16 HD1 0.09 0.09 -0.37 -0.04 7.22 6.99 2daqA19 TRP 16 HE1 -0.20 -0.01 -0.07 -0.04 10.20 9.87 2daqA19 TRP 16 HE3 0.26 -0.02 -0.41 -0.04 7.59 7.38 2daqA19 TRP 16 HZ2 -0.06 -0.02 -0.10 -0.04 7.44 7.22 2daqA19 TRP 16 HZ3 0.09 0.08 -0.18 -0.04 7.13 7.08 2daqA19 TRP 16 HH2 -0.02 0.01 -0.09 -0.04 7.19 7.05 2daqA19 VAL 17 H 0.29 0.93 0.41 -0.55 8.24 9.32 2daqA19 VAL 17 HA 0.28 0.07 0.66 -0.75 4.13 4.38 2daqA19 VAL 17 HB -0.29 0.01 -0.00 -0.04 2.12 1.79 2daqA19 VAL 17 HG13 -0.40 -0.04 -0.11 -0.04 0.97 0.37 2daqA19 VAL 17 HG23 0.14 0.01 -0.11 -0.04 0.95 0.95 2daqA19 LYS 18 H 0.14 0.19 0.09 -0.55 8.42 8.28 2daqA19 LYS 18 HA -0.83 -0.00 0.65 -0.75 4.32 3.39 2daqA19 LYS 18 HB2 -0.26 0.26 0.12 -0.04 1.87 1.95 2daqA19 LYS 18 HB3 -0.22 -0.00 0.07 -0.04 1.79 1.60 2daqA19 LYS 18 HG2 -0.76 -0.06 -0.17 -0.04 1.46 0.44 2daqA19 LYS 18 HG3 -2.78 -0.04 -0.02 -0.04 1.46 -1.42 2daqA19 LYS 18 HD2 -0.07 0.09 0.02 -0.04 1.69 1.69 2daqA19 LYS 18 HD3 -0.16 -0.02 -0.02 -0.04 1.68 1.44 2daqA19 LYS 18 HE2 -0.18 -0.04 -0.03 -0.04 2.99 2.70 2daqA19 LYS 18 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 2daqA19 LEU 19 H -0.24 0.13 0.10 -0.55 8.37 7.81 2daqA19 LEU 19 HA 0.02 0.11 0.42 -0.75 4.35 4.15 2daqA19 LEU 19 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 2daqA19 LEU 19 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.53 2daqA19 LEU 19 HG 0.33 0.19 -0.03 -0.04 1.64 2.10 2daqA19 LEU 19 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2daqA19 LEU 19 HD23 0.34 -0.04 -0.17 -0.04 0.89 0.98 2daqA19 GLY 20 H -0.21 0.00 -0.17 -0.55 8.43 7.51 2daqA19 GLY 20 HA2 -0.13 0.09 0.25 -0.51 4.01 3.71 2daqA19 GLY 20 HA3 -0.07 0.13 0.43 -0.51 4.01 3.99 2daqA19 ASN 21 H 0.01 0.19 -0.13 -0.55 8.53 8.07 2daqA19 ASN 21 HA -0.01 0.11 0.57 -0.75 4.76 4.68 2daqA19 ASN 21 HB2 0.03 -0.01 0.02 -0.04 2.88 2.89 2daqA19 ASN 21 HB3 0.03 0.01 0.18 -0.04 2.79 2.97 2daqA19 ASN 21 HD21 0.01 -0.05 0.07 -0.04 7.03 7.02 2daqA19 ASN 21 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2daqA19 TYR 22 H 0.07 0.07 -0.09 -0.55 8.29 7.78 2daqA19 TYR 22 HA 0.01 0.07 0.40 -0.75 4.56 4.29 2daqA19 TYR 22 HB2 -0.00 0.02 -0.55 -0.04 3.06 2.48 2daqA19 TYR 22 HB3 0.04 0.03 0.16 -0.04 2.98 3.16 2daqA19 TYR 22 HD2 0.02 0.07 0.10 -0.04 7.15 7.30 2daqA19 TYR 22 HE2 0.00 -0.01 0.05 -0.04 6.85 6.85 2daqA19 ARG 23 H 0.07 0.07 0.08 -0.55 8.46 8.12 2daqA19 ARG 23 HA 0.21 -0.01 0.44 -0.75 4.34 4.23 2daqA19 ARG 23 HB2 0.11 0.21 0.03 -0.04 1.90 2.22 2daqA19 ARG 23 HB3 0.05 0.10 0.11 -0.04 1.80 2.02 2daqA19 ARG 23 HG2 -0.12 0.06 0.06 -0.04 1.67 1.64 2daqA19 ARG 23 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 2daqA19 ARG 23 HD2 -0.21 0.02 -0.05 -0.04 3.22 2.94 2daqA19 ARG 23 HD3 -0.06 -0.02 -0.29 -0.04 3.22 2.81 2daqA19 TRP 24 H 0.61 0.08 0.15 -0.55 7.97 8.26 2daqA19 TRP 24 HA 0.27 -0.03 0.58 -0.75 4.62 4.69 2daqA19 TRP 24 HB2 0.06 -0.01 0.02 -0.04 3.23 3.26 2daqA19 TRP 24 HB3 0.37 0.13 0.03 -0.04 3.23 3.71 2daqA19 TRP 24 HD1 -0.03 -0.13 0.05 -0.04 7.22 7.07 2daqA19 TRP 24 HE1 -0.04 0.01 -0.03 -0.04 10.20 10.10 2daqA19 TRP 24 HE3 0.30 -0.00 -0.53 -0.04 7.59 7.32 2daqA19 TRP 24 HZ2 0.04 0.00 -0.03 -0.04 7.44 7.41 2daqA19 TRP 24 HZ3 0.34 0.34 0.05 -0.04 7.13 7.82 2daqA19 TRP 24 HH2 0.26 0.05 -0.02 -0.04 7.19 7.44 2daqA19 TRP 25 H 0.65 0.67 0.31 -0.55 7.97 9.06 2daqA19 TRP 25 HA 0.48 0.20 0.94 -0.75 4.62 5.49 2daqA19 TRP 25 HB2 0.22 0.03 -0.10 -0.04 3.23 3.34 2daqA19 TRP 25 HB3 -0.10 -0.05 0.03 -0.04 3.23 3.07 2daqA19 TRP 25 HD1 -0.22 0.15 -0.02 -0.04 7.22 7.08 2daqA19 TRP 25 HE1 0.07 0.64 0.03 -0.04 10.20 10.89 2daqA19 TRP 25 HE3 0.29 0.14 -0.06 -0.04 7.59 7.92 2daqA19 TRP 25 HZ2 0.12 -0.08 -0.10 -0.04 7.44 7.34 2daqA19 TRP 25 HZ3 0.22 0.01 0.01 -0.04 7.13 7.33 2daqA19 TRP 25 HH2 0.21 -0.18 -0.07 -0.04 7.19 7.11 2daqA19 PRO 26 HA -0.50 0.15 0.74 -0.51 4.44 4.31 2daqA19 PRO 26 HB2 -0.18 0.02 0.02 -0.04 2.28 2.11 2daqA19 PRO 26 HB3 -1.29 0.05 0.07 -0.04 2.02 0.80 2daqA19 PRO 26 HG2 -0.34 0.00 -0.10 -0.04 2.03 1.55 2daqA19 PRO 26 HG3 -0.50 0.06 0.00 -0.04 2.03 1.55 2daqA19 PRO 26 HD2 -1.16 0.07 0.20 -0.04 3.68 2.75 2daqA19 PRO 26 HD3 -0.11 0.20 0.17 -0.04 3.65 3.87 2daqA19 ALA 27 H -0.25 0.79 0.56 -0.55 8.40 8.95 2daqA19 ALA 27 HA -2.04 0.04 0.74 -0.75 4.34 2.33 2daqA19 ALA 27 HB3 -0.49 -0.04 -0.05 -0.04 1.41 0.79 2daqA19 GLU 28 H -0.33 0.30 0.30 -0.55 8.60 8.31 2daqA19 GLU 28 HA 0.05 0.34 1.23 -0.75 4.29 5.15 2daqA19 GLU 28 HB2 0.33 0.00 -0.12 -0.04 2.09 2.26 2daqA19 GLU 28 HB3 0.36 -0.05 0.08 -0.04 1.99 2.33 2daqA19 GLU 28 HG2 0.06 0.06 -0.23 -0.04 2.34 2.19 2daqA19 GLU 28 HG3 0.09 -0.01 -0.25 -0.04 2.34 2.13 2daqA19 ILE 29 H -0.03 0.66 0.31 -0.55 8.25 8.65 2daqA19 ILE 29 HA -0.06 0.01 0.49 -0.75 4.18 3.87 2daqA19 ILE 29 HB -0.16 0.13 0.21 -0.04 1.89 2.03 2daqA19 ILE 29 HG12 -0.58 -0.00 -0.04 -0.04 1.49 0.83 2daqA19 ILE 29 HG13 -0.15 0.01 0.05 -0.04 1.21 1.08 2daqA19 ILE 29 HG23 -0.42 -0.02 -0.31 -0.04 0.93 0.14 2daqA19 ILE 29 HD13 -0.76 0.02 -0.03 -0.04 0.88 0.07 2daqA19 CYS 30 H 0.03 0.70 0.68 -0.55 8.50 9.37 2daqA19 CYS 30 HA 0.01 0.05 0.99 -0.75 4.58 4.87 2daqA19 CYS 30 HB2 0.10 -0.04 -0.02 -0.04 2.97 2.97 2daqA19 CYS 30 HB3 -0.02 0.03 -0.11 -0.04 2.97 2.82 2daqA19 ASN 31 H -0.13 0.06 0.21 -0.55 8.53 8.11 2daqA19 ASN 31 HA -0.54 0.29 0.80 -0.75 4.76 4.56 2daqA19 ASN 31 HB2 -0.25 -0.00 0.14 -0.04 2.88 2.72 2daqA19 ASN 31 HB3 -0.31 -0.19 0.10 -0.04 2.79 2.34 2daqA19 ASN 31 HD21 -0.21 -0.03 -0.00 -0.04 7.03 6.75 2daqA19 ASN 31 HD22 -0.19 0.07 -0.03 -0.04 7.74 7.55 2daqA19 PRO 32 HA 0.09 0.12 0.50 -0.51 4.44 4.64 2daqA19 PRO 32 HB2 0.14 0.07 -0.01 -0.04 2.28 2.44 2daqA19 PRO 32 HB3 0.40 0.07 0.10 -0.04 2.02 2.54 2daqA19 PRO 32 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 2daqA19 PRO 32 HG3 0.21 0.09 0.10 -0.04 2.03 2.39 2daqA19 PRO 32 HD2 -0.30 0.06 0.24 -0.04 3.68 3.64 2daqA19 PRO 32 HD3 -0.26 0.21 0.28 -0.04 3.65 3.84 2daqA19 ARG 33 H -0.10 0.05 -0.16 -0.55 8.46 7.69 2daqA19 ARG 33 HA -0.02 0.21 0.59 -0.75 4.34 4.37 2daqA19 ARG 33 HB2 -0.08 -0.04 -0.01 -0.04 1.90 1.73 2daqA19 ARG 33 HB3 -0.04 0.04 0.05 -0.04 1.80 1.80 2daqA19 ARG 33 HG2 -0.02 -0.08 -0.07 -0.04 1.67 1.46 2daqA19 ARG 33 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.62 2daqA19 ARG 33 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2daqA19 ARG 33 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 2daqA19 SER 34 H -0.11 -0.03 -0.52 -0.55 8.46 7.26 2daqA19 SER 34 HA -0.08 0.15 0.65 -0.75 4.49 4.46 2daqA19 SER 34 HB2 -0.11 -0.14 0.17 -0.04 3.95 3.83 2daqA19 SER 34 HB3 -0.09 0.03 -0.02 -0.04 3.93 3.81 2daqA19 VAL 35 H -0.15 0.31 0.02 -0.55 8.24 7.87 2daqA19 VAL 35 HA -0.43 0.02 0.31 -0.75 4.13 3.28 2daqA19 VAL 35 HB -0.68 -0.02 0.06 -0.04 2.12 1.43 2daqA19 VAL 35 HG13 -0.25 0.05 -0.07 -0.04 0.97 0.66 2daqA19 VAL 35 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.69 2daqA19 PRO 36 HA -0.07 0.22 0.54 -0.51 4.44 4.62 2daqA19 PRO 36 HB2 -0.04 -0.14 0.06 -0.04 2.28 2.13 2daqA19 PRO 36 HB3 -0.05 0.12 0.13 -0.04 2.02 2.18 2daqA19 PRO 36 HG2 -0.10 -0.03 0.08 -0.04 2.03 1.94 2daqA19 PRO 36 HG3 -0.04 0.11 0.08 -0.04 2.03 2.14 2daqA19 PRO 36 HD2 -0.79 0.04 0.19 -0.04 3.68 3.08 2daqA19 PRO 36 HD3 -0.58 0.17 0.19 -0.04 3.65 3.38 2daqA19 LEU 37 H -0.02 0.22 0.16 -0.55 8.37 8.18 2daqA19 LEU 37 HA 0.02 0.12 0.33 -0.75 4.35 4.06 2daqA19 LEU 37 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.73 2daqA19 LEU 37 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 2daqA19 LEU 37 HG -0.00 0.02 0.02 -0.04 1.64 1.63 2daqA19 LEU 37 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2daqA19 LEU 37 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2daqA19 ASN 38 H 0.00 0.04 -0.36 -0.55 8.53 7.67 2daqA19 ASN 38 HA 0.03 0.08 0.27 -0.75 4.76 4.39 2daqA19 ASN 38 HB2 0.02 -0.06 0.05 -0.04 2.88 2.85 2daqA19 ASN 38 HB3 0.04 0.05 -0.08 -0.04 2.79 2.75 2daqA19 ASN 38 HD21 0.05 0.01 -0.09 -0.04 7.03 6.97 2daqA19 ASN 38 HD22 0.04 0.02 -0.01 -0.04 7.74 7.74 2daqA19 ILE 39 H -0.01 0.36 -0.30 -0.55 8.25 7.75 2daqA19 ILE 39 HA 0.18 0.10 0.52 -0.75 4.18 4.23 2daqA19 ILE 39 HB -0.10 0.08 0.01 -0.04 1.89 1.85 2daqA19 ILE 39 HG12 -0.19 -0.01 0.07 -0.04 1.49 1.32 2daqA19 ILE 39 HG13 -0.54 -0.04 0.04 -0.04 1.21 0.63 2daqA19 ILE 39 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.78 2daqA19 ILE 39 HD13 0.13 0.01 -0.12 -0.04 0.88 0.85 2daqA19 GLN 40 H 0.11 0.41 -0.09 -0.55 8.47 8.35 2daqA19 GLN 40 HA 0.45 -0.03 0.28 -0.75 4.36 4.30 2daqA19 GLN 40 HB2 0.06 -0.02 0.06 -0.04 2.15 2.21 2daqA19 GLN 40 HB3 0.09 -0.03 -0.01 -0.04 2.02 2.03 2daqA19 GLN 40 HG2 0.20 -0.08 -0.00 -0.04 2.40 2.47 2daqA19 GLN 40 HG3 0.06 0.04 -0.30 -0.04 2.39 2.15 2daqA19 GLN 40 HE21 -0.03 0.32 -0.33 -0.04 6.97 6.89 2daqA19 GLN 40 HE22 -0.01 -0.13 -0.06 -0.04 7.69 7.45 2daqA19 GLY 41 H 0.07 0.72 -0.46 -0.55 8.43 8.21 2daqA19 GLY 41 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 2daqA19 GLY 41 HA3 0.00 -0.01 0.19 -0.51 4.01 3.68 2daqA19 LEU 42 H 0.11 0.44 -0.43 -0.55 8.37 7.95 2daqA19 LEU 42 HA -0.08 -0.04 0.39 -0.75 4.35 3.86 2daqA19 LEU 42 HB2 0.22 -0.11 0.17 -0.04 1.64 1.88 2daqA19 LEU 42 HB3 0.21 -0.05 0.07 -0.04 1.64 1.82 2daqA19 LEU 42 HG 0.25 0.14 0.27 -0.04 1.64 2.26 2daqA19 LEU 42 HD13 0.50 -0.06 0.01 -0.04 0.93 1.34 2daqA19 LEU 42 HD23 0.15 -0.03 0.04 -0.04 0.89 1.01 2daqA19 LYS 43 H -0.96 0.02 -0.06 -0.55 8.42 6.86 2daqA19 LYS 43 HA -1.02 -0.09 0.28 -0.75 4.32 2.74 2daqA19 LYS 43 HB2 -0.32 0.22 -0.59 -0.04 1.87 1.14 2daqA19 LYS 43 HB3 -0.33 -0.00 -0.01 -0.04 1.79 1.41 2daqA19 LYS 43 HG2 -0.31 -0.13 -0.03 -0.04 1.46 0.95 2daqA19 LYS 43 HG3 -0.49 -0.01 0.00 -0.04 1.46 0.92 2daqA19 LYS 43 HD2 -0.16 0.11 -0.07 -0.04 1.69 1.54 2daqA19 LYS 43 HD3 -0.16 0.01 -0.07 -0.04 1.68 1.42 2daqA19 LYS 43 HE2 -0.11 -0.03 -0.05 -0.04 2.99 2.76 2daqA19 LYS 43 HE3 -0.13 -0.04 -0.04 -0.04 2.99 2.73 2daqA19 HIS 44 H -0.31 0.06 -0.05 -0.55 8.41 7.56 2daqA19 HIS 44 HA -0.12 0.18 0.55 -0.75 4.63 4.48 2daqA19 HIS 44 HB2 -0.08 -0.13 0.00 -0.04 3.26 3.02 2daqA19 HIS 44 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.11 2daqA19 HIS 44 HD2 -0.02 -0.07 0.04 -0.04 6.97 6.88 2daqA19 HIS 44 HE1 0.25 -0.12 -0.05 -0.04 7.75 7.79 2daqA19 ASP 45 H 0.05 0.29 0.14 -0.55 8.40 8.33 2daqA19 ASP 45 HA -0.02 0.16 0.57 -0.75 4.63 4.58 2daqA19 ASP 45 HB2 0.01 0.08 -0.26 -0.04 2.71 2.51 2daqA19 ASP 45 HB3 0.02 0.01 -0.11 -0.04 2.70 2.58 2daqA19 LEU 46 H 0.02 0.14 0.13 -0.55 8.37 8.12 2daqA19 LEU 46 HA 0.07 0.06 0.44 -0.75 4.35 4.18 2daqA19 LEU 46 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 2daqA19 LEU 46 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 2daqA19 LEU 46 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 2daqA19 LEU 46 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2daqA19 LEU 46 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 2daqA19 GLY 47 H 0.14 0.23 0.10 -0.55 8.43 8.35 2daqA19 GLY 47 HA2 0.10 0.00 0.32 -0.51 4.01 3.92 2daqA19 GLY 47 HA3 0.30 0.10 0.88 -0.51 4.01 4.78 2daqA19 ASP 48 H 0.21 0.10 -0.10 -0.55 8.40 8.06 2daqA19 ASP 48 HA -0.27 0.23 -0.20 -0.75 4.63 3.63 2daqA19 ASP 48 HB2 0.38 0.03 -0.24 -0.04 2.71 2.83 2daqA19 ASP 48 HB3 0.13 -0.09 -0.56 -0.04 2.70 2.14 2daqA19 PHE 49 H -0.79 0.26 0.18 -0.55 8.34 7.43 2daqA19 PHE 49 HA 0.49 0.21 0.95 -0.75 4.62 5.51 2daqA19 PHE 49 HB2 0.16 0.13 0.05 -0.04 3.15 3.45 2daqA19 PHE 49 HB3 0.19 0.04 0.02 -0.04 3.06 3.27 2daqA19 PHE 49 HD2 0.01 0.02 -0.23 -0.04 7.28 7.04 2daqA19 PHE 49 HE2 0.00 -0.08 -0.06 -0.04 7.38 7.20 2daqA19 PHE 49 HZ 0.04 -0.10 -0.01 -0.04 7.32 7.21 2daqA19 PRO 50 HA -0.94 0.10 0.53 -0.51 4.44 3.61 2daqA19 PRO 50 HB2 -0.31 -0.02 -0.20 -0.04 2.28 1.71 2daqA19 PRO 50 HB3 -0.95 0.01 -0.08 -0.04 2.02 0.97 2daqA19 PRO 50 HG2 -0.10 -0.06 -0.56 -0.04 2.03 1.27 2daqA19 PRO 50 HG3 -0.02 -0.01 -0.18 -0.04 2.03 1.78 2daqA19 PRO 50 HD2 0.25 0.17 0.24 -0.04 3.68 4.30 2daqA19 PRO 50 HD3 0.28 0.14 0.19 -0.04 3.65 4.22 2daqA19 VAL 51 H -0.07 0.26 0.35 -0.55 8.24 8.23 2daqA19 VAL 51 HA 0.11 0.08 0.98 -0.75 4.13 4.54 2daqA19 VAL 51 HB 0.12 -0.06 -0.08 -0.04 2.12 2.07 2daqA19 VAL 51 HG13 0.36 0.05 -0.38 -0.04 0.97 0.96 2daqA19 VAL 51 HG23 0.33 -0.00 -0.02 -0.04 0.95 1.22 2daqA19 PHE 52 H 0.12 0.31 0.19 -0.55 8.34 8.41 2daqA19 PHE 52 HA -0.16 0.24 0.93 -0.75 4.62 4.87 2daqA19 PHE 52 HB2 0.09 0.03 -0.11 -0.04 3.15 3.12 2daqA19 PHE 52 HB3 -0.03 0.00 0.16 -0.04 3.06 3.15 2daqA19 PHE 52 HD2 -0.41 -0.01 -0.15 -0.04 7.28 6.66 2daqA19 PHE 52 HE2 0.07 0.02 -0.14 -0.04 7.38 7.29 2daqA19 PHE 52 HZ -0.24 0.04 -0.12 -0.04 7.32 6.96 2daqA19 PHE 53 H -0.28 0.61 0.25 -0.55 8.34 8.36 2daqA19 PHE 53 HA -0.35 0.18 0.79 -0.75 4.62 4.49 2daqA19 PHE 53 HB2 -0.32 0.02 0.33 -0.04 3.15 3.15 2daqA19 PHE 53 HB3 -0.35 0.02 0.12 -0.04 3.06 2.80 2daqA19 PHE 53 HD2 -0.28 -0.05 -0.11 -0.04 7.28 6.79 2daqA19 PHE 53 HE2 0.02 0.00 -0.14 -0.04 7.38 7.22 2daqA19 PHE 53 HZ -0.00 0.04 -0.17 -0.04 7.32 7.14 2daqA19 PHE 54 H -0.62 0.39 0.35 -0.55 8.34 7.91 2daqA19 PHE 54 HA 0.05 0.03 0.31 -0.75 4.62 4.26 2daqA19 PHE 54 HB2 0.05 0.07 0.11 -0.04 3.15 3.33 2daqA19 PHE 54 HB3 0.09 -0.05 0.21 -0.04 3.06 3.27 2daqA19 PHE 54 HD2 0.10 -0.01 -0.14 -0.04 7.28 7.18 2daqA19 PHE 54 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.26 2daqA19 PHE 54 HZ -0.03 0.01 -0.19 -0.04 7.32 7.07 2daqA19 GLY 55 H 0.50 0.17 0.04 -0.55 8.43 8.60 2daqA19 GLY 55 HA2 0.23 0.01 0.25 -0.51 4.01 4.00 2daqA19 GLY 55 HA3 0.44 0.07 0.41 -0.51 4.01 4.42 2daqA19 SER 56 H 0.13 0.65 -0.12 -0.55 8.46 8.58 2daqA19 SER 56 HA -0.24 0.08 0.57 -0.75 4.49 4.15 2daqA19 SER 56 HB2 -0.19 0.00 -0.04 -0.04 3.95 3.68 2daqA19 SER 56 HB3 -0.25 -0.06 0.04 -0.04 3.93 3.62 2daqA19 HIS 57 H -0.21 0.75 0.09 -0.55 8.41 8.50 2daqA19 HIS 57 HA -0.96 -0.03 0.23 -0.75 4.63 3.11 2daqA19 HIS 57 HB2 0.06 0.19 0.45 -0.04 3.26 3.92 2daqA19 HIS 57 HB3 0.37 -0.08 0.06 -0.04 3.20 3.51 2daqA19 HIS 57 HD2 0.08 -0.07 -0.32 -0.04 6.97 6.62 2daqA19 HIS 57 HE1 0.11 -0.04 -0.05 -0.04 7.75 7.73 2daqA19 ASP 58 H -0.51 0.17 0.24 -0.55 8.40 7.75 2daqA19 ASP 58 HA -0.38 0.20 0.86 -0.75 4.63 4.55 2daqA19 ASP 58 HB2 -0.51 -0.03 -0.05 -0.04 2.71 2.08 2daqA19 ASP 58 HB3 -0.49 0.07 0.03 -0.04 2.70 2.27 2daqA19 TYR 59 H -0.34 0.16 0.18 -0.55 8.29 7.74 2daqA19 TYR 59 HA -0.24 0.36 1.01 -0.75 4.56 4.94 2daqA19 TYR 59 HB2 -0.19 -0.03 0.11 -0.04 3.06 2.92 2daqA19 TYR 59 HB3 -0.21 0.01 0.09 -0.04 2.98 2.83 2daqA19 TYR 59 HD2 -0.01 0.13 -0.04 -0.04 7.15 7.19 2daqA19 TYR 59 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 2daqA19 TYR 60 H -0.04 0.28 0.28 -0.55 8.29 8.26 2daqA19 TYR 60 HA 0.02 0.14 0.66 -0.75 4.56 4.62 2daqA19 TYR 60 HB2 -0.11 -0.04 -0.10 -0.04 3.06 2.76 2daqA19 TYR 60 HB3 -0.09 0.06 -0.08 -0.04 2.98 2.83 2daqA19 TYR 60 HD2 -0.95 -0.02 -0.07 -0.04 7.15 6.07 2daqA19 TYR 60 HE2 -0.62 -0.03 -0.07 -0.04 6.85 6.08 2daqA19 TRP 61 H 0.39 0.21 0.08 -0.55 7.97 8.10 2daqA19 TRP 61 HA 0.11 0.28 0.72 -0.75 4.62 4.97 2daqA19 TRP 61 HB2 0.02 0.04 0.03 -0.04 3.23 3.28 2daqA19 TRP 61 HB3 0.09 -0.01 -0.19 -0.04 3.23 3.08 2daqA19 TRP 61 HD1 0.24 0.03 -0.06 -0.04 7.22 7.39 2daqA19 TRP 61 HE1 0.07 0.40 -0.18 -0.04 10.20 10.45 2daqA19 TRP 61 HE3 0.13 0.06 -0.67 -0.04 7.59 7.07 2daqA19 TRP 61 HZ2 0.04 -0.01 -0.16 -0.04 7.44 7.27 2daqA19 TRP 61 HZ3 0.17 0.12 0.07 -0.04 7.13 7.45 2daqA19 TRP 61 HH2 0.09 -0.04 -0.02 -0.04 7.19 7.18 2daqA19 VAL 62 H 0.02 0.38 0.16 -0.55 8.24 8.25 2daqA19 VAL 62 HA -0.00 0.12 0.84 -0.75 4.13 4.33 2daqA19 VAL 62 HB 0.02 0.04 -0.00 -0.04 2.12 2.13 2daqA19 VAL 62 HG13 0.04 -0.00 -0.25 -0.04 0.97 0.72 2daqA19 VAL 62 HG23 0.11 -0.00 -0.01 -0.04 0.95 1.00 2daqA19 HIS 63 H 0.05 0.14 0.10 -0.55 8.41 8.16 2daqA19 HIS 63 HA -0.14 -0.07 0.32 -0.75 4.63 3.98 2daqA19 HIS 63 HB2 -0.04 0.02 0.13 -0.04 3.26 3.33 2daqA19 HIS 63 HB3 -0.04 0.03 0.00 -0.04 3.20 3.15 2daqA19 HIS 63 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 2daqA19 HIS 63 HE1 0.01 0.04 0.09 -0.04 7.75 7.85 2daqA19 GLN 64 H -1.36 0.14 0.13 -0.55 8.47 6.83 2daqA19 GLN 64 HA -0.16 0.17 0.96 -0.75 4.36 4.58 2daqA19 GLN 64 HB2 0.19 -0.03 0.07 -0.04 2.15 2.34 2daqA19 GLN 64 HB3 -0.11 0.06 -0.04 -0.04 2.02 1.89 2daqA19 GLN 64 HG2 -0.50 -0.04 0.07 -0.04 2.40 1.88 2daqA19 GLN 64 HG3 -0.15 0.05 -0.30 -0.04 2.39 1.95 2daqA19 GLN 64 HE21 -0.07 -0.03 -0.00 -0.04 6.97 6.82 2daqA19 GLN 64 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 2daqA19 GLY 65 H 0.06 0.07 0.20 -0.55 8.43 8.22 2daqA19 GLY 65 HA2 0.01 0.09 0.35 -0.51 4.01 3.96 2daqA19 GLY 65 HA3 0.04 0.23 0.85 -0.51 4.01 4.62 2daqA19 ARG 66 H 0.10 0.06 -0.02 -0.55 8.46 8.05 2daqA19 ARG 66 HA 0.22 0.28 0.89 -0.75 4.34 4.97 2daqA19 ARG 66 HB2 0.11 0.02 -0.06 -0.04 1.90 1.94 2daqA19 ARG 66 HB3 0.14 -0.02 0.08 -0.04 1.80 1.96 2daqA19 ARG 66 HG2 0.14 0.08 -0.07 -0.04 1.67 1.78 2daqA19 ARG 66 HG3 0.11 -0.02 -0.22 -0.04 1.67 1.50 2daqA19 ARG 66 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2daqA19 ARG 66 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 2daqA19 VAL 67 H 0.19 -0.15 0.03 -0.55 8.24 7.76 2daqA19 VAL 67 HA 0.50 0.41 0.95 -0.75 4.13 5.23 2daqA19 VAL 67 HB 0.31 0.07 -0.03 -0.04 2.12 2.43 2daqA19 VAL 67 HG13 0.32 -0.04 -0.02 -0.04 0.97 1.18 2daqA19 VAL 67 HG23 0.21 -0.02 -0.15 -0.04 0.95 0.95 2daqA19 PHE 68 H 0.58 0.31 0.31 -0.55 8.34 8.98 2daqA19 PHE 68 HA 0.13 0.29 0.92 -0.75 4.62 5.21 2daqA19 PHE 68 HB2 0.08 -0.04 0.11 -0.04 3.15 3.25 2daqA19 PHE 68 HB3 0.12 0.07 -0.09 -0.04 3.06 3.11 2daqA19 PHE 68 HD2 -0.08 0.05 -0.09 -0.04 7.28 7.12 2daqA19 PHE 68 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 2daqA19 PHE 68 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.16 2daqA19 PRO 69 HA 0.22 0.14 0.67 -0.51 4.44 4.96 2daqA19 PRO 69 HB2 0.15 0.03 -0.04 -0.04 2.28 2.37 2daqA19 PRO 69 HB3 0.11 0.02 0.09 -0.04 2.02 2.20 2daqA19 PRO 69 HG2 0.11 0.02 0.07 -0.04 2.03 2.19 2daqA19 PRO 69 HG3 0.04 0.14 0.06 -0.04 2.03 2.22 2daqA19 PRO 69 HD2 0.26 0.07 0.20 -0.04 3.68 4.18 2daqA19 PRO 69 HD3 -0.08 0.22 0.24 -0.04 3.65 3.99 2daqA19 TYR 70 H 0.30 0.51 0.28 -0.55 8.29 8.82 2daqA19 TYR 70 HA 0.29 0.04 0.59 -0.75 4.56 4.73 2daqA19 TYR 70 HB2 -0.25 -0.07 -0.17 -0.04 3.06 2.53 2daqA19 TYR 70 HB3 0.01 0.03 0.07 -0.04 2.98 3.04 2daqA19 TYR 70 HD2 -0.94 -0.07 -0.26 -0.04 7.15 5.84 2daqA19 TYR 70 HE2 -0.54 -0.06 -0.08 -0.04 6.85 6.12 2daqA19 VAL 71 H -0.23 0.11 0.13 -0.55 8.24 7.69 2daqA19 VAL 71 HA 0.02 0.18 0.66 -0.75 4.13 4.23 2daqA19 VAL 71 HB -0.18 0.00 -0.10 -0.04 2.12 1.80 2daqA19 VAL 71 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2daqA19 VAL 71 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 2daqA19 GLU 72 H -0.05 0.24 0.03 -0.55 8.60 8.27 2daqA19 GLU 72 HA -0.32 0.15 0.96 -0.75 4.29 4.33 2daqA19 GLU 72 HB2 0.11 0.03 -0.04 -0.04 2.09 2.14 2daqA19 GLU 72 HB3 0.12 0.03 0.11 -0.04 1.99 2.20 2daqA19 GLU 72 HG2 -0.23 0.02 -0.02 -0.04 2.34 2.07 2daqA19 GLU 72 HG3 0.31 0.03 -0.04 -0.04 2.34 2.59 2daqA19 GLY 73 H -0.27 0.15 0.01 -0.55 8.43 7.77 2daqA19 GLY 73 HA2 -0.26 -0.03 0.34 -0.51 4.01 3.56 2daqA19 GLY 73 HA3 -0.09 0.11 0.45 -0.51 4.01 3.97 2daqA19 ASP 74 H -0.31 0.06 -0.15 -0.55 8.40 7.45 2daqA19 ASP 74 HA -0.11 0.04 0.35 -0.75 4.63 4.16 2daqA19 ASP 74 HB2 -0.12 -0.00 -0.64 -0.04 2.71 1.91 2daqA19 ASP 74 HB3 -0.12 0.00 -0.01 -0.04 2.70 2.53 2daqA19 LYS 75 H -0.11 0.14 0.06 -0.55 8.42 7.96 2daqA19 LYS 75 HA -0.08 -0.02 0.31 -0.75 4.32 3.78 2daqA19 LYS 75 HB2 -0.10 0.03 -0.25 -0.04 1.87 1.51 2daqA19 LYS 75 HB3 -0.11 0.04 0.20 -0.04 1.79 1.88 2daqA19 LYS 75 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 2daqA19 LYS 75 HG3 -0.05 0.03 0.00 -0.04 1.46 1.40 2daqA19 LYS 75 HD2 -0.07 0.03 0.02 -0.04 1.69 1.63 2daqA19 LYS 75 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.56 2daqA19 LYS 75 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2daqA19 LYS 75 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 2daqA19 SER 76 H -0.40 0.10 -0.19 -0.55 8.46 7.42 2daqA19 SER 76 HA -0.19 0.10 0.55 -0.75 4.49 4.20 2daqA19 SER 76 HB2 -0.29 0.29 -0.40 -0.04 3.95 3.51 2daqA19 SER 76 HB3 -0.41 -0.07 -0.13 -0.04 3.93 3.28 2daqA19 PHE 77 H 0.04 0.16 -0.06 -0.55 8.34 7.92 2daqA19 PHE 77 HA 0.02 0.15 0.49 -0.75 4.62 4.53 2daqA19 PHE 77 HB2 -0.01 -0.11 -0.14 -0.04 3.15 2.84 2daqA19 PHE 77 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.98 2daqA19 PHE 77 HD2 -0.02 -0.05 -0.03 -0.04 7.28 7.13 2daqA19 PHE 77 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 2daqA19 PHE 77 HZ -0.02 0.01 0.01 -0.04 7.32 7.29 2daqA19 ALA 78 H 0.19 0.08 -0.01 -0.55 8.40 8.12 2daqA19 ALA 78 HA 0.24 0.18 0.46 -0.75 4.34 4.47 2daqA19 ALA 78 HB3 0.19 0.02 -0.04 -0.04 1.41 1.54 2daqA19 GLU 79 H 0.11 0.09 0.09 -0.55 8.60 8.34 2daqA19 GLU 79 HA 0.04 -0.01 0.33 -0.75 4.29 3.90 2daqA19 GLU 79 HB2 -0.02 0.13 -0.04 -0.04 2.09 2.12 2daqA19 GLU 79 HB3 -0.01 0.08 0.11 -0.04 1.99 2.12 2daqA19 GLU 79 HG2 0.02 0.07 0.01 -0.04 2.34 2.39 2daqA19 GLU 79 HG3 0.08 -0.22 -0.01 -0.04 2.34 2.15 2daqA19 GLY 80 H 0.06 -0.12 -0.07 -0.55 8.43 7.75 2daqA19 GLY 80 HA2 -0.07 0.24 0.89 -0.51 4.01 4.56 2daqA19 GLY 80 HA3 -0.11 0.02 0.22 -0.51 4.01 3.63 2daqA19 GLN 81 H 0.02 -0.06 0.06 -0.55 8.47 7.95 2daqA19 GLN 81 HA 0.01 -0.03 0.30 -0.75 4.36 3.89 2daqA19 GLN 81 HB2 -0.02 0.11 -0.50 -0.04 2.15 1.70 2daqA19 GLN 81 HB3 -0.02 0.05 0.13 -0.04 2.02 2.15 2daqA19 GLN 81 HG2 0.01 -0.03 0.08 -0.04 2.40 2.41 2daqA19 GLN 81 HG3 -0.00 -0.02 -0.05 -0.04 2.39 2.27 2daqA19 GLN 81 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2daqA19 GLN 81 HE22 -0.00 0.04 0.02 -0.04 7.69 7.70 2daqA19 THR 82 H 0.00 0.07 0.10 -0.55 8.28 7.91 2daqA19 THR 82 HA 0.01 -0.03 0.36 -0.75 4.39 3.98 2daqA19 THR 82 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 2daqA19 THR 82 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 2daqA19 SER 83 H 0.03 0.15 -0.08 -0.55 8.46 8.02 2daqA19 SER 83 HA 0.07 0.16 0.84 -0.75 4.49 4.80 2daqA19 SER 83 HB2 0.08 -0.05 0.02 -0.04 3.95 3.96 2daqA19 SER 83 HB3 0.10 0.01 0.04 -0.04 3.93 4.04 2daqA19 ILE 84 H 0.07 0.16 0.08 -0.55 8.25 8.01 2daqA19 ILE 84 HA 0.04 0.06 0.40 -0.75 4.18 3.93 2daqA19 ILE 84 HB 0.05 -0.08 0.19 -0.04 1.89 2.02 2daqA19 ILE 84 HG12 0.03 0.04 0.04 -0.04 1.49 1.56 2daqA19 ILE 84 HG13 0.04 -0.03 0.02 -0.04 1.21 1.21 2daqA19 ILE 84 HG23 0.03 0.00 -0.05 -0.04 0.93 0.88 2daqA19 ILE 84 HD13 0.06 0.01 0.05 -0.04 0.88 0.96 2daqA19 ASN 85 H 0.08 0.03 0.03 -0.55 8.53 8.12 2daqA19 ASN 85 HA 0.06 0.22 0.62 -0.75 4.76 4.91 2daqA19 ASN 85 HB2 0.08 -0.01 0.06 -0.04 2.88 2.97 2daqA19 ASN 85 HB3 0.06 0.08 0.07 -0.04 2.79 2.96 2daqA19 ASN 85 HD21 0.07 0.09 0.00 -0.04 7.03 7.15 2daqA19 ASN 85 HD22 0.12 0.05 0.00 -0.04 7.74 7.87 2daqA19 LYS 86 H 0.08 0.22 0.06 -0.55 8.42 8.22 2daqA19 LYS 86 HA 0.11 0.18 0.84 -0.75 4.32 4.70 2daqA19 LYS 86 HB2 0.06 0.09 0.05 -0.04 1.87 2.03 2daqA19 LYS 86 HB3 0.06 0.03 0.21 -0.04 1.79 2.06 2daqA19 LYS 86 HG2 0.05 0.04 0.05 -0.04 1.46 1.56 2daqA19 LYS 86 HG3 0.08 -0.15 0.05 -0.04 1.46 1.39 2daqA19 LYS 86 HD2 0.06 0.11 -0.08 -0.04 1.69 1.75 2daqA19 LYS 86 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 2daqA19 LYS 86 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2daqA19 LYS 86 HE3 0.09 -0.13 -0.00 -0.04 2.99 2.90 2daqA19 THR 87 H 0.19 0.19 -0.37 -0.55 8.28 7.74 2daqA19 THR 87 HA 0.15 0.23 0.79 -0.75 4.39 4.81 2daqA19 THR 87 HB 0.32 -0.00 0.04 -0.04 4.32 4.63 2daqA19 THR 87 HG23 0.31 0.02 -0.15 -0.04 1.22 1.36 2daqA19 PHE 88 H 0.37 0.15 0.04 -0.55 8.34 8.35 2daqA19 PHE 88 HA -0.59 0.14 0.35 -0.75 4.62 3.77 2daqA19 PHE 88 HB2 0.03 0.08 0.13 -0.04 3.15 3.34 2daqA19 PHE 88 HB3 -0.02 -0.08 0.08 -0.04 3.06 3.00 2daqA19 PHE 88 HD2 -0.63 -0.05 -0.02 -0.04 7.28 6.54 2daqA19 PHE 88 HE2 -0.05 0.07 -0.01 -0.04 7.38 7.35 2daqA19 PHE 88 HZ 0.08 0.09 -0.01 -0.04 7.32 7.43 2daqA19 LYS 89 H 0.13 0.10 -0.31 -0.55 8.42 7.78 2daqA19 LYS 89 HA -0.16 0.09 0.38 -0.75 4.32 3.88 2daqA19 LYS 89 HB2 0.07 -0.03 0.02 -0.04 1.87 1.90 2daqA19 LYS 89 HB3 0.02 0.10 -0.07 -0.04 1.79 1.80 2daqA19 LYS 89 HG2 -0.01 0.01 0.04 -0.04 1.46 1.45 2daqA19 LYS 89 HG3 0.05 -0.03 0.00 -0.04 1.46 1.45 2daqA19 LYS 89 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 2daqA19 LYS 89 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 2daqA19 LYS 89 HE2 0.00 0.03 -0.02 -0.04 2.99 2.97 2daqA19 LYS 89 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2daqA19 LYS 90 H 0.04 0.16 -0.36 -0.55 8.42 7.72 2daqA19 LYS 90 HA 0.02 0.01 0.41 -0.75 4.32 4.01 2daqA19 LYS 90 HB2 0.07 0.07 0.21 -0.04 1.87 2.18 2daqA19 LYS 90 HB3 0.11 0.13 0.25 -0.04 1.79 2.24 2daqA19 LYS 90 HG2 0.17 -0.02 -0.02 -0.04 1.46 1.54 2daqA19 LYS 90 HG3 0.09 -0.07 0.12 -0.04 1.46 1.56 2daqA19 LYS 90 HD2 0.08 -0.02 0.07 -0.04 1.69 1.78 2daqA19 LYS 90 HD3 0.09 0.03 0.08 -0.04 1.68 1.84 2daqA19 LYS 90 HE2 0.23 0.04 0.03 -0.04 2.99 3.26 2daqA19 LYS 90 HE3 0.13 -0.04 0.03 -0.04 2.99 3.08 2daqA19 ALA 91 H -0.01 0.59 -0.22 -0.55 8.40 8.21 2daqA19 ALA 91 HA 0.16 -0.16 0.39 -0.75 4.34 3.98 2daqA19 ALA 91 HB3 -0.03 0.03 -0.21 -0.04 1.41 1.17 2daqA19 LEU 92 H -0.34 0.56 -0.05 -0.55 8.37 7.99 2daqA19 LEU 92 HA -0.30 0.02 0.43 -0.75 4.35 3.74 2daqA19 LEU 92 HB2 -0.23 0.05 0.26 -0.04 1.64 1.69 2daqA19 LEU 92 HB3 -0.14 0.03 0.08 -0.04 1.64 1.57 2daqA19 LEU 92 HG -1.04 0.12 0.05 -0.04 1.64 0.73 2daqA19 LEU 92 HD13 -0.47 -0.08 -0.09 -0.04 0.93 0.25 2daqA19 LEU 92 HD23 -0.16 -0.01 0.06 -0.04 0.89 0.74 2daqA19 GLU 93 H -0.11 0.74 0.02 -0.55 8.60 8.70 2daqA19 GLU 93 HA -0.07 0.02 0.38 -0.75 4.29 3.87 2daqA19 GLU 93 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 2daqA19 GLU 93 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 2daqA19 GLU 93 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 2daqA19 GLU 93 HG3 -0.04 0.18 -0.03 -0.04 2.34 2.42 2daqA19 GLU 94 H -0.09 0.61 -0.08 -0.55 8.60 8.50 2daqA19 GLU 94 HA -0.14 -0.01 0.41 -0.75 4.29 3.79 2daqA19 GLU 94 HB2 -0.01 0.10 0.26 -0.04 2.09 2.40 2daqA19 GLU 94 HB3 -0.16 -0.05 0.01 -0.04 1.99 1.75 2daqA19 GLU 94 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 2daqA19 GLU 94 HG3 0.10 0.07 0.08 -0.04 2.34 2.55 2daqA19 ALA 95 H -0.46 0.83 -0.06 -0.55 8.40 8.16 2daqA19 ALA 95 HA -1.81 -0.09 0.31 -0.75 4.34 1.99 2daqA19 ALA 95 HB3 -0.42 0.07 0.09 -0.04 1.41 1.11 2daqA19 ALA 96 H -0.30 0.49 -0.43 -0.55 8.40 7.62 2daqA19 ALA 96 HA -0.23 -0.00 0.40 -0.75 4.34 3.75 2daqA19 ALA 96 HB3 -0.07 0.02 0.14 -0.04 1.41 1.46 2daqA19 LYS 97 H -0.14 0.51 0.10 -0.55 8.42 8.34 2daqA19 LYS 97 HA -0.05 -0.01 0.36 -0.75 4.32 3.87 2daqA19 LYS 97 HB2 -0.11 0.08 0.22 -0.04 1.87 2.02 2daqA19 LYS 97 HB3 -0.11 -0.04 0.11 -0.04 1.79 1.71 2daqA19 LYS 97 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 2daqA19 LYS 97 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 2daqA19 LYS 97 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2daqA19 LYS 97 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.57 2daqA19 LYS 97 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 2daqA19 LYS 97 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 2daqA19 ARG 98 H -0.23 0.52 -0.08 -0.55 8.46 8.12 2daqA19 ARG 98 HA -0.08 -0.04 0.35 -0.75 4.34 3.81 2daqA19 ARG 98 HB2 -0.37 0.17 0.09 -0.04 1.90 1.75 2daqA19 ARG 98 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.65 2daqA19 ARG 98 HG2 -0.11 -0.01 0.02 -0.04 1.67 1.53 2daqA19 ARG 98 HG3 0.08 -0.03 -0.03 -0.04 1.67 1.66 2daqA19 ARG 98 HD2 0.03 0.01 -0.03 -0.04 3.22 3.18 2daqA19 ARG 98 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.14 2daqA19 PHE 99 H -0.07 0.57 -0.07 -0.55 8.34 8.22 2daqA19 PHE 99 HA -0.09 -0.09 0.39 -0.75 4.62 4.07 2daqA19 PHE 99 HB2 -0.34 0.03 0.19 -0.04 3.15 2.98 2daqA19 PHE 99 HB3 -0.16 0.23 0.18 -0.04 3.06 3.27 2daqA19 PHE 99 HD2 -0.01 -0.03 -0.07 -0.04 7.28 7.13 2daqA19 PHE 99 HE2 0.10 0.06 0.01 -0.04 7.38 7.52 2daqA19 PHE 99 HZ 0.08 -0.04 -0.03 -0.04 7.32 7.29 2daqA19 GLN 100 H 0.04 0.63 -0.32 -0.55 8.47 8.27 2daqA19 GLN 100 HA -0.01 0.02 0.59 -0.75 4.36 4.21 2daqA19 GLN 100 HB2 -0.00 0.05 0.11 -0.04 2.15 2.26 2daqA19 GLN 100 HB3 0.02 -0.09 0.07 -0.04 2.02 1.98 2daqA19 GLN 100 HG2 0.18 0.02 -0.05 -0.04 2.40 2.51 2daqA19 GLN 100 HG3 0.04 -0.10 -0.24 -0.04 2.39 2.04 2daqA19 GLN 100 HE21 0.23 0.02 -0.07 -0.04 6.97 7.10 2daqA19 GLN 100 HE22 0.11 -0.04 -0.04 -0.04 7.69 7.68 2daqA19 GLU 101 H -0.05 0.57 0.12 -0.55 8.60 8.68 2daqA19 GLU 101 HA -0.05 0.01 0.52 -0.75 4.29 4.02 2daqA19 GLU 101 HB2 -0.05 -0.01 0.14 -0.04 2.09 2.13 2daqA19 GLU 101 HB3 -0.05 -0.10 0.03 -0.04 1.99 1.84 2daqA19 GLU 101 HG2 -0.04 -0.01 -0.09 -0.04 2.34 2.16 2daqA19 GLU 101 HG3 -0.06 -0.03 -0.57 -0.04 2.34 1.64 2daqA19 LEU 102 H -0.08 0.73 0.08 -0.55 8.37 8.55 2daqA19 LEU 102 HA -0.06 0.04 0.19 -0.75 4.35 3.77 2daqA19 LEU 102 HB2 -0.13 0.03 0.05 -0.04 1.64 1.54 2daqA19 LEU 102 HB3 -0.12 0.07 -0.05 -0.04 1.64 1.51 2daqA19 LEU 102 HG -0.03 0.07 -0.03 -0.04 1.64 1.61 2daqA19 LEU 102 HD13 -0.02 -0.05 -0.05 -0.04 0.93 0.77 2daqA19 LEU 102 HD23 -0.01 0.02 -0.32 -0.04 0.89 0.54 2daqA19 LYS 103 H -0.21 0.28 -0.22 -0.55 8.42 7.71 2daqA19 LYS 103 HA -0.12 0.02 0.35 -0.75 4.32 3.81 2daqA19 LYS 103 HB2 -0.13 -0.05 0.03 -0.04 1.87 1.68 2daqA19 LYS 103 HB3 -0.30 -0.05 0.13 -0.04 1.79 1.53 2daqA19 LYS 103 HG2 -0.18 0.01 0.08 -0.04 1.46 1.33 2daqA19 LYS 103 HG3 -0.10 0.02 0.02 -0.04 1.46 1.37 2daqA19 LYS 103 HD2 -0.30 -0.08 0.05 -0.04 1.69 1.32 2daqA19 LYS 103 HD3 -0.26 0.11 0.02 -0.04 1.68 1.51 2daqA19 LYS 103 HE2 0.06 -0.07 -0.00 -0.04 2.99 2.94 2daqA19 LYS 103 HE3 -0.01 -0.00 0.06 -0.04 2.99 3.00 2daqA19 ALA 104 H -0.08 0.34 -0.31 -0.55 8.40 7.80 2daqA19 ALA 104 HA -0.04 -0.10 0.38 -0.75 4.34 3.83 2daqA19 ALA 104 HB3 -0.04 -0.05 0.22 -0.04 1.41 1.50 2daqA19 SER 105 H -0.05 0.90 -0.16 -0.55 8.46 8.60 2daqA19 SER 105 HA -0.04 0.08 0.41 -0.75 4.49 4.20 2daqA19 SER 105 HB2 -0.03 0.16 -0.12 -0.04 3.95 3.92 2daqA19 SER 105 HB3 -0.03 -0.24 0.02 -0.04 3.93 3.64 2daqA19 GLY 106 H -0.04 -0.03 0.03 -0.55 8.43 7.85 2daqA19 GLY 106 HA2 -0.04 -0.11 0.28 -0.51 4.01 3.63 2daqA19 GLY 106 HA3 -0.04 0.18 0.53 -0.51 4.01 4.17 2daqA19 PRO 107 HA -0.03 0.13 0.51 -0.51 4.44 4.54 2daqA19 PRO 107 HB2 -0.03 0.00 0.05 -0.04 2.28 2.26 2daqA19 PRO 107 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 2daqA19 PRO 107 HG2 -0.04 -0.03 0.13 -0.04 2.03 2.04 2daqA19 PRO 107 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 2daqA19 PRO 107 HD2 -0.04 0.12 0.17 -0.04 3.68 3.89 2daqA19 PRO 107 HD3 -0.04 0.07 0.16 -0.04 3.65 3.80 2daqA19 SER 108 H -0.04 0.03 0.07 -0.55 8.46 7.97 2daqA19 SER 108 HA -0.03 -0.05 0.31 -0.75 4.49 3.96 2daqA19 SER 108 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.94 2daqA19 SER 108 HB3 -0.04 0.03 0.04 -0.04 3.93 3.92 2daqA19 SER 109 H -0.03 -0.05 0.08 -0.55 8.46 7.92 2daqA19 SER 109 HA -0.02 0.13 0.46 -0.75 4.49 4.30 2daqA19 SER 109 HB2 -0.02 0.37 -0.28 -0.04 3.95 3.98 2daqA19 SER 109 HB3 -0.02 -0.18 0.02 -0.04 3.93 3.71 2daqA19 GLY 110 H -0.02 0.15 0.07 -0.55 8.43 8.09 2daqA19 GLY 110 HA2 -0.01 0.04 0.20 -0.51 4.01 3.72 2daqA19 GLY 110 HA3 -0.01 0.18 0.47 -0.51 4.01 4.14