============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 13.020 13.523 -4.348 -99.200 -91.000 PHE 7 1.000 15.020 17.634 1.368 -99.200 -91.000 HIS 11 0.900 18.182 17.546 5.491 -99.200 -91.000 HIS 12 0.900 10.007 11.672 4.450 -99.200 -91.000 TYR 23 0.840 14.242 10.772 15.699 -99.200 -91.000 PHE 43 1.000 17.061 12.900 10.657 -99.200 -91.000 HIS 45 0.900 10.015 14.042 12.337 -99.200 -91.000 TYR 62 0.840 13.713 33.175 3.663 -99.200 -91.000 PHE 73 1.000 6.003 20.683 5.847 -99.200 -91.000 HIS 80 0.900 29.307 16.390 17.203 -99.200 -91.000 TYR 91 0.840 24.476 14.230 16.062 -99.200 -91.000 PHE 97 1.000 2.662 22.393 13.188 -99.200 -91.000 HIS 99 0.900 5.372 28.768 8.517 -99.200 -91.000 HIS 111 0.900 20.897 23.764 1.333 -99.200 -91.000 PHE 112 1.000 15.610 21.832 6.819 -99.200 -91.000 PHE 116 1.000 13.194 30.442 8.707 -99.200 -91.000 PHE 117 1.000 14.137 25.105 11.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bwkA1 SER 4 H 0.04 0.09 0.12 -0.55 8.46 8.16 2bwkA1 SER 4 HA 0.05 0.17 0.59 -0.75 4.49 4.55 2bwkA1 SER 4 HB2 0.09 0.02 0.17 -0.04 3.95 4.18 2bwkA1 SER 4 HB3 0.07 0.10 0.15 -0.04 3.93 4.20 2bwkA1 ARG 5 H 0.07 0.18 0.19 -0.55 8.46 8.35 2bwkA1 ARG 5 HA 0.09 0.16 0.46 -0.75 4.34 4.29 2bwkA1 ARG 5 HB2 0.08 -0.05 0.14 -0.04 1.90 2.03 2bwkA1 ARG 5 HB3 0.11 0.14 0.11 -0.04 1.80 2.12 2bwkA1 ARG 5 HG2 0.07 0.07 0.08 -0.04 1.67 1.84 2bwkA1 ARG 5 HG3 0.05 -0.05 0.10 -0.04 1.67 1.74 2bwkA1 ARG 5 HD2 0.05 0.06 0.01 -0.04 3.22 3.30 2bwkA1 ARG 5 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2bwkA1 TYR 6 H 0.20 0.01 -0.12 -0.55 8.29 7.84 2bwkA1 TYR 6 HA 0.07 0.40 0.54 -0.75 4.56 4.81 2bwkA1 TYR 6 HB2 -0.01 0.07 0.03 -0.04 3.06 3.11 2bwkA1 TYR 6 HB3 0.02 -0.11 0.07 -0.04 2.98 2.92 2bwkA1 TYR 6 HD2 -0.02 0.11 0.01 -0.04 7.15 7.22 2bwkA1 TYR 6 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2bwkA1 THR 7 H 0.07 -0.00 -0.22 -0.55 8.28 7.58 2bwkA1 THR 7 HA -0.18 0.06 0.47 -0.75 4.39 3.98 2bwkA1 THR 7 HB 0.02 0.03 0.11 -0.04 4.32 4.44 2bwkA1 THR 7 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 2bwkA1 LYS 8 H 0.05 0.47 -0.21 -0.55 8.42 8.17 2bwkA1 LYS 8 HA -0.00 0.04 0.41 -0.75 4.32 4.01 2bwkA1 PHE 9 H 0.21 0.48 -0.22 -0.55 8.34 8.25 2bwkA1 PHE 9 HA 0.15 0.00 0.32 -0.75 4.62 4.34 2bwkA1 PHE 9 HB2 0.11 0.03 -0.07 -0.04 3.15 3.18 2bwkA1 PHE 9 HB3 0.06 0.16 0.12 -0.04 3.06 3.36 2bwkA1 PHE 9 HD2 0.07 -0.02 -0.41 -0.04 7.28 6.88 2bwkA1 PHE 9 HE2 -0.01 -0.01 -0.27 -0.04 7.38 7.05 2bwkA1 PHE 9 HZ 0.03 0.01 -0.13 -0.04 7.32 7.20 2bwkA1 LEU 10 H 0.02 0.48 -0.09 -0.55 8.37 8.23 2bwkA1 LEU 10 HA 0.07 -0.00 0.48 -0.75 4.35 4.14 2bwkA1 LEU 10 HB2 -0.11 0.08 0.14 -0.04 1.64 1.71 2bwkA1 LEU 10 HB3 0.02 -0.04 0.01 -0.04 1.64 1.60 2bwkA1 LEU 10 HG -0.46 0.16 0.05 -0.04 1.64 1.35 2bwkA1 LEU 10 HD13 -0.29 -0.04 -0.02 -0.04 0.93 0.55 2bwkA1 LEU 10 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 2bwkA1 THR 11 H -0.04 0.48 -0.14 -0.55 8.28 8.03 2bwkA1 THR 11 HA -0.02 -0.01 0.45 -0.75 4.39 4.05 2bwkA1 THR 11 HB -0.06 0.11 0.17 -0.04 4.32 4.50 2bwkA1 THR 11 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 2bwkA1 GLN 12 H -0.20 0.46 -0.17 -0.55 8.47 8.02 2bwkA1 GLN 12 HA -0.30 0.11 0.47 -0.75 4.36 3.88 2bwkA1 GLN 12 HB2 -0.68 0.00 0.05 -0.04 2.15 1.48 2bwkA1 GLN 12 HB3 -0.77 -0.08 0.04 -0.04 2.02 1.17 2bwkA1 GLN 12 HG2 -0.18 0.02 -0.09 -0.04 2.40 2.11 2bwkA1 GLN 12 HG3 -0.15 0.21 0.07 -0.04 2.39 2.48 2bwkA1 GLN 12 HE21 -0.04 -0.04 0.00 -0.04 6.97 6.85 2bwkA1 GLN 12 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.58 2bwkA1 HIS 13 H -0.29 0.32 -0.16 -0.55 8.41 7.73 2bwkA1 HIS 13 HA -0.54 0.32 1.13 -0.75 4.63 4.79 2bwkA1 HIS 13 HB2 -1.30 0.09 0.01 -0.04 3.26 2.02 2bwkA1 HIS 13 HB3 -0.67 -0.11 0.16 -0.04 3.20 2.54 2bwkA1 HIS 13 HD2 -0.59 -0.02 -0.05 -0.04 6.97 6.27 2bwkA1 HIS 13 HE1 -0.33 -0.11 0.06 -0.04 7.75 7.34 2bwkA1 HIS 14 H 0.08 0.51 0.09 -0.55 8.41 8.54 2bwkA1 HIS 14 HA 0.08 0.29 1.08 -0.75 4.63 5.32 2bwkA1 HIS 14 HB2 0.08 -0.05 -0.00 -0.04 3.26 3.25 2bwkA1 HIS 14 HB3 0.05 0.06 0.19 -0.04 3.20 3.45 2bwkA1 HIS 14 HD2 0.13 0.33 -0.09 -0.04 6.97 7.29 2bwkA1 HIS 14 HE1 0.09 -0.17 -0.01 -0.04 7.75 7.62 2bwkA1 ASP 15 H 0.09 0.66 0.02 -0.55 8.40 8.62 2bwkA1 ASP 15 HA -0.18 0.06 0.49 -0.75 4.63 4.24 2bwkA1 ASP 15 HB2 -0.10 0.13 -0.12 -0.04 2.71 2.58 2bwkA1 ASP 15 HB3 0.21 -0.01 -0.02 -0.04 2.70 2.84 2bwkA1 ALA 16 H -0.30 0.13 0.01 -0.55 8.40 7.69 2bwkA1 ALA 16 HA 0.08 0.23 0.34 -0.75 4.34 4.24 2bwkA1 ALA 16 HB3 0.01 -0.03 0.03 -0.04 1.41 1.39 2bwkA1 LYS 17 H -0.04 0.07 -0.23 -0.55 8.42 7.67 2bwkA1 LYS 17 HA -0.05 0.22 0.88 -0.75 4.32 4.61 2bwkA1 LYS 17 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 2bwkA1 LYS 17 HB3 -0.04 0.05 0.03 -0.04 1.79 1.80 2bwkA1 PRO 18 HA -0.05 -0.03 0.37 -0.51 4.44 4.23 2bwkA1 PRO 18 HB2 -0.73 0.23 0.01 -0.04 2.28 1.75 2bwkA1 PRO 18 HB3 -0.51 0.05 0.02 -0.04 2.02 1.54 2bwkA1 PRO 18 HG2 -0.48 -0.01 0.02 -0.04 2.03 1.52 2bwkA1 PRO 18 HG3 -1.50 0.06 -0.02 -0.04 2.03 0.53 2bwkA1 PRO 18 HD2 -0.20 0.08 0.18 -0.04 3.68 3.70 2bwkA1 PRO 18 HD3 -0.22 0.32 -0.21 -0.04 3.65 3.50 2bwkA1 LYS 19 H 0.04 0.10 0.19 -0.55 8.42 8.20 2bwkA1 LYS 19 HA -0.05 0.12 0.40 -0.75 4.32 4.04 2bwkA1 GLY 20 H -0.26 0.20 -0.08 -0.55 8.43 7.75 2bwkA1 GLY 20 HA2 -0.14 0.18 0.28 -0.51 4.01 3.81 2bwkA1 GLY 20 HA3 -0.07 -0.08 0.36 -0.51 4.01 3.72 2bwkA1 ARG 21 H -0.12 0.10 0.08 -0.55 8.46 7.97 2bwkA1 ARG 21 HA -0.43 0.17 0.57 -0.75 4.34 3.89 2bwkA1 ARG 21 HB2 -0.15 -0.02 -0.10 -0.04 1.90 1.59 2bwkA1 ARG 21 HB3 -0.09 0.01 0.16 -0.04 1.80 1.84 2bwkA1 ARG 21 HG2 -0.38 -0.00 0.06 -0.04 1.67 1.31 2bwkA1 ARG 21 HG3 -0.54 0.37 -0.60 -0.04 1.67 0.87 2bwkA1 ARG 21 HD2 -0.45 0.04 -0.12 -0.04 3.22 2.66 2bwkA1 ARG 21 HD3 -0.18 -0.04 -0.14 -0.04 3.22 2.81 2bwkA1 ASP 22 H 0.05 0.01 0.05 -0.55 8.40 7.96 2bwkA1 ASP 22 HA 0.05 0.35 0.91 -0.75 4.63 5.19 2bwkA1 ASP 22 HB2 0.04 -0.02 0.22 -0.04 2.71 2.90 2bwkA1 ASP 22 HB3 0.01 0.12 -0.04 -0.04 2.70 2.76 2bwkA1 ASP 23 H 0.07 0.23 0.21 -0.55 8.40 8.35 2bwkA1 ASP 23 HA 0.12 0.09 0.29 -0.75 4.63 4.38 2bwkA1 ASP 23 HB2 0.06 -0.06 0.21 -0.04 2.71 2.87 2bwkA1 ASP 23 HB3 0.08 0.24 0.18 -0.04 2.70 3.15 2bwkA1 ARG 24 H 0.06 0.07 -0.07 -0.55 8.46 7.98 2bwkA1 ARG 24 HA 0.05 0.13 0.42 -0.75 4.34 4.19 2bwkA1 ARG 24 HB2 0.04 0.03 0.11 -0.04 1.90 2.04 2bwkA1 ARG 24 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 2bwkA1 ARG 24 HG2 0.02 0.04 -0.02 -0.04 1.67 1.67 2bwkA1 ARG 24 HG3 0.02 0.01 -0.13 -0.04 1.67 1.53 2bwkA1 TYR 25 H 0.16 -0.03 -0.34 -0.55 8.29 7.53 2bwkA1 TYR 25 HA -0.05 0.06 0.36 -0.75 4.56 4.17 2bwkA1 TYR 25 HB2 -0.05 -0.10 -0.12 -0.04 3.06 2.75 2bwkA1 TYR 25 HB3 -0.02 0.03 -0.04 -0.04 2.98 2.90 2bwkA1 TYR 25 HD2 -0.06 -0.04 -0.16 -0.04 7.15 6.85 2bwkA1 TYR 25 HE2 -0.08 -0.02 -0.06 -0.04 6.85 6.65 2bwkA1 CYS 26 H 0.14 0.43 -0.23 -0.55 8.50 8.29 2bwkA1 CYS 26 HA -0.21 0.05 0.28 -0.75 4.58 3.95 2bwkA1 CYS 26 HB2 0.12 0.11 -0.01 -0.04 2.97 3.15 2bwkA1 CYS 26 HB3 -0.02 0.01 -0.19 -0.04 2.97 2.73 2bwkA1 GLU 27 H 0.04 0.46 -0.14 -0.55 8.60 8.42 2bwkA1 GLU 27 HA 0.14 0.10 0.41 -0.75 4.29 4.19 2bwkA1 GLU 27 HB2 0.05 -0.00 0.19 -0.04 2.09 2.28 2bwkA1 GLU 27 HB3 0.07 -0.00 0.06 -0.04 1.99 2.08 2bwkA1 GLU 27 HG2 0.23 0.16 0.17 -0.04 2.34 2.86 2bwkA1 GLU 27 HG3 0.19 0.08 0.12 -0.04 2.34 2.68 2bwkA1 ARG 28 H -0.08 0.53 -0.11 -0.55 8.46 8.24 2bwkA1 ARG 28 HA -0.07 0.03 0.43 -0.75 4.34 3.98 2bwkA1 MET 29 H -0.40 0.68 -0.05 -0.55 8.47 8.15 2bwkA1 MET 29 HA -0.30 0.00 0.48 -0.75 4.52 3.95 2bwkA1 MET 29 HB2 -0.76 0.07 0.04 -0.04 2.15 1.45 2bwkA1 MET 29 HB3 -0.91 0.04 -0.07 -0.04 2.03 1.05 2bwkA1 MET 29 HG2 -1.03 0.08 0.05 -0.04 2.63 1.68 2bwkA1 MET 29 HG3 -1.66 -0.04 -0.07 -0.04 2.56 0.75 2bwkA1 MET 29 HE3 -0.39 0.02 -0.02 -0.04 2.10 1.67 2bwkA1 MET 30 H -0.21 0.63 -0.17 -0.55 8.47 8.18 2bwkA1 MET 30 HA -0.05 0.08 0.41 -0.75 4.52 4.20 2bwkA1 MET 30 HB2 -0.22 0.07 0.04 -0.04 2.15 2.00 2bwkA1 MET 30 HB3 -0.19 -0.03 -0.09 -0.04 2.03 1.68 2bwkA1 MET 30 HG2 -0.37 0.13 0.03 -0.04 2.63 2.38 2bwkA1 MET 30 HG3 -1.48 -0.03 -0.13 -0.04 2.56 0.87 2bwkA1 MET 30 HE3 -0.21 0.01 -0.09 -0.04 2.10 1.77 2bwkA1 LYS 31 H -0.07 0.44 -0.23 -0.55 8.42 8.00 2bwkA1 LYS 31 HA -0.02 -0.04 0.47 -0.75 4.32 3.97 2bwkA1 LYS 31 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 2bwkA1 LYS 31 HB3 -0.04 0.12 0.16 -0.04 1.79 1.99 2bwkA1 LYS 31 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.26 2bwkA1 LYS 31 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 2bwkA1 ARG 32 H -0.09 0.58 -0.04 -0.55 8.46 8.36 2bwkA1 ARG 32 HA -0.05 -0.01 0.39 -0.75 4.34 3.91 2bwkA1 ARG 32 HB2 -0.13 0.07 0.17 -0.04 1.90 1.96 2bwkA1 ARG 32 HB3 -0.08 -0.04 0.02 -0.04 1.80 1.66 2bwkA1 ARG 33 H -0.06 0.47 -0.33 -0.55 8.46 7.99 2bwkA1 ARG 33 HA -0.03 0.12 0.75 -0.75 4.34 4.43 2bwkA1 ARG 33 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 2bwkA1 ARG 33 HB3 -0.02 0.03 0.11 -0.04 1.80 1.88 2bwkA1 ARG 33 HG2 -0.06 -0.02 0.00 -0.04 1.67 1.56 2bwkA1 ARG 33 HG3 0.15 0.07 0.02 -0.04 1.67 1.87 2bwkA1 ARG 33 HD2 -0.01 0.12 0.12 -0.04 3.22 3.41 2bwkA1 ARG 33 HD3 -0.04 -0.04 -0.11 -0.04 3.22 2.99 2bwkA1 SER 34 H -0.03 0.37 -0.50 -0.55 8.46 7.75 2bwkA1 SER 34 HA -0.02 -0.00 0.33 -0.75 4.49 4.04 2bwkA1 SER 34 HB2 -0.02 0.00 -0.17 -0.04 3.95 3.71 2bwkA1 SER 34 HB3 -0.03 0.09 0.15 -0.04 3.93 4.10 2bwkA1 LEU 35 H -0.04 0.66 0.04 -0.55 8.37 8.49 2bwkA1 LEU 35 HA -0.04 0.22 0.83 -0.75 4.35 4.61 2bwkA1 LEU 35 HB2 -0.08 -0.01 0.09 -0.04 1.64 1.60 2bwkA1 LEU 35 HB3 -0.07 -0.08 0.17 -0.04 1.64 1.61 2bwkA1 LEU 35 HG -0.07 0.09 -0.47 -0.04 1.64 1.15 2bwkA1 LEU 35 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 2bwkA1 LEU 35 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2bwkA1 THR 36 H -0.01 0.11 -0.34 -0.55 8.28 7.48 2bwkA1 THR 36 HA 0.01 0.18 0.63 -0.75 4.39 4.45 2bwkA1 THR 36 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 2bwkA1 THR 36 HG23 0.06 0.02 -0.37 -0.04 1.22 0.90 2bwkA1 SER 37 H -0.01 0.20 -0.27 -0.55 8.46 7.83 2bwkA1 SER 37 HA -0.01 0.16 0.82 -0.75 4.49 4.70 2bwkA1 PRO 38 HA -0.02 0.17 0.25 -0.51 4.44 4.32 2bwkA1 PRO 38 HB2 -0.02 0.10 -0.02 -0.04 2.28 2.30 2bwkA1 PRO 38 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2bwkA1 PRO 38 HG2 -0.01 0.04 -0.11 -0.04 2.03 1.91 2bwkA1 PRO 38 HG3 -0.00 -0.03 0.02 -0.04 2.03 1.98 2bwkA1 PRO 38 HD2 -0.01 0.06 0.07 -0.04 3.68 3.76 2bwkA1 PRO 38 HD3 -0.00 0.08 0.36 -0.04 3.65 4.05 2bwkA1 CYS 39 H -0.09 0.55 0.04 -0.55 8.50 8.46 2bwkA1 CYS 39 HA -0.06 0.00 0.31 -0.75 4.58 4.08 2bwkA1 CYS 39 HB2 -0.53 -0.03 -0.00 -0.04 2.97 2.36 2bwkA1 CYS 39 HB3 -0.69 0.02 -0.10 -0.04 2.97 2.16 2bwkA1 LYS 40 H 0.04 0.52 0.29 -0.55 8.42 8.70 2bwkA1 LYS 40 HA 0.01 0.01 0.54 -0.75 4.32 4.13 2bwkA1 LYS 40 HB2 -0.02 0.09 0.14 -0.04 1.87 2.05 2bwkA1 LYS 40 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2bwkA1 LYS 40 HG2 0.02 -0.05 -0.16 -0.04 1.46 1.23 2bwkA1 LYS 40 HG3 0.01 -0.07 0.08 -0.04 1.46 1.45 2bwkA1 LYS 40 HD2 -0.06 0.01 0.03 -0.04 1.69 1.62 2bwkA1 LYS 40 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 2bwkA1 LYS 40 HE2 -0.01 0.27 0.15 -0.04 2.99 3.35 2bwkA1 LYS 40 HE3 0.01 -0.08 0.07 -0.04 2.99 2.95 2bwkA1 ASP 41 H 0.06 0.09 0.17 -0.55 8.40 8.16 2bwkA1 ASP 41 HA 0.16 0.07 0.30 -0.75 4.63 4.41 2bwkA1 VAL 42 H 0.08 0.17 0.04 -0.55 8.24 7.99 2bwkA1 VAL 42 HA 0.14 0.36 1.00 -0.75 4.13 4.87 2bwkA1 VAL 42 HB 0.08 0.00 0.03 -0.04 2.12 2.19 2bwkA1 VAL 42 HG13 0.11 0.02 -0.06 -0.04 0.97 0.99 2bwkA1 VAL 42 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.83 2bwkA1 ASN 43 H 0.01 0.55 0.25 -0.55 8.53 8.80 2bwkA1 ASN 43 HA -0.10 0.03 0.66 -0.75 4.76 4.59 2bwkA1 ASN 43 HB2 -0.16 0.02 -0.25 -0.04 2.88 2.44 2bwkA1 ASN 43 HB3 -0.28 -0.04 0.01 -0.04 2.79 2.44 2bwkA1 ASN 43 HD21 -1.24 0.67 -0.00 -0.04 7.03 6.42 2bwkA1 ASN 43 HD22 -1.13 -0.18 -0.23 -0.04 7.74 6.16 2bwkA1 THR 44 H -0.28 0.15 0.13 -0.55 8.28 7.73 2bwkA1 THR 44 HA -0.16 0.20 1.01 -0.75 4.39 4.69 2bwkA1 THR 44 HB -1.24 -0.03 0.04 -0.04 4.32 3.05 2bwkA1 THR 44 HG23 -0.03 -0.00 -0.32 -0.04 1.22 0.83 2bwkA1 PHE 45 H 0.03 0.64 0.34 -0.55 8.34 8.80 2bwkA1 PHE 45 HA -0.15 0.23 0.87 -0.75 4.62 4.82 2bwkA1 PHE 45 HB2 0.07 -0.07 0.13 -0.04 3.15 3.24 2bwkA1 PHE 45 HB3 0.01 -0.01 -0.16 -0.04 3.06 2.86 2bwkA1 PHE 45 HD2 -0.03 -0.03 -0.22 -0.04 7.28 6.97 2bwkA1 PHE 45 HE2 -0.20 0.03 -0.18 -0.04 7.38 7.00 2bwkA1 PHE 45 HZ -0.22 0.01 -0.25 -0.04 7.32 6.82 2bwkA1 ILE 46 H -0.01 0.81 0.26 -0.55 8.25 8.77 2bwkA1 ILE 46 HA -0.10 0.11 0.90 -0.75 4.18 4.34 2bwkA1 ILE 46 HB 0.11 0.02 0.18 -0.04 1.89 2.16 2bwkA1 ILE 46 HG12 0.06 -0.04 -0.09 -0.04 1.49 1.38 2bwkA1 ILE 46 HG13 -0.15 0.07 -0.06 -0.04 1.21 1.04 2bwkA1 ILE 46 HG23 0.05 0.03 -0.05 -0.04 0.93 0.92 2bwkA1 ILE 46 HD13 0.18 -0.03 -0.06 -0.04 0.88 0.94 2bwkA1 HIS 47 H 0.02 0.66 0.30 -0.55 8.41 8.85 2bwkA1 HIS 47 HA 0.15 0.33 0.80 -0.75 4.63 5.15 2bwkA1 HIS 47 HB2 0.13 -0.09 0.06 -0.04 3.26 3.32 2bwkA1 HIS 47 HB3 0.07 0.03 0.19 -0.04 3.20 3.44 2bwkA1 HIS 47 HD2 0.06 -0.08 -0.38 -0.04 6.97 6.52 2bwkA1 HIS 47 HE1 0.12 -0.06 -0.13 -0.04 7.75 7.62 2bwkA1 GLY 48 H 0.23 0.55 0.36 -0.55 8.43 9.01 2bwkA1 GLY 48 HA2 0.16 -0.01 0.43 -0.51 4.01 4.08 2bwkA1 GLY 48 HA3 0.22 0.09 0.75 -0.51 4.01 4.57 2bwkA1 ASN 49 H 0.16 0.08 0.16 -0.55 8.53 8.38 2bwkA1 ASN 49 HA 0.24 0.16 0.46 -0.75 4.76 4.87 2bwkA1 ASN 49 HB2 0.11 -0.04 0.15 -0.04 2.88 3.05 2bwkA1 ASN 49 HB3 0.11 0.07 0.11 -0.04 2.79 3.04 2bwkA1 ASN 49 HD21 0.06 0.05 0.02 -0.04 7.03 7.11 2bwkA1 ASN 49 HD22 0.06 0.06 0.05 -0.04 7.74 7.87 2bwkA1 LYS 50 H 0.11 0.15 0.17 -0.55 8.42 8.30 2bwkA1 LYS 50 HA -0.21 0.20 0.45 -0.75 4.32 4.01 2bwkA1 LYS 50 HB2 0.06 -0.05 0.12 -0.04 1.87 1.96 2bwkA1 LYS 50 HB3 0.05 0.03 -0.06 -0.04 1.79 1.77 2bwkA1 LYS 50 HG2 -0.27 0.08 0.04 -0.04 1.46 1.27 2bwkA1 LYS 50 HG3 0.12 -0.01 0.07 -0.04 1.46 1.60 2bwkA1 LYS 50 HD2 0.13 0.00 -0.01 -0.04 1.69 1.77 2bwkA1 LYS 50 HD3 0.10 0.05 0.00 -0.04 1.68 1.79 2bwkA1 LYS 50 HE2 0.12 -0.01 0.03 -0.04 2.99 3.08 2bwkA1 LYS 50 HE3 0.10 -0.04 0.00 -0.04 2.99 3.02 2bwkA1 SER 51 H 0.07 0.08 -0.10 -0.55 8.46 7.96 2bwkA1 SER 51 HA 0.04 0.09 0.36 -0.75 4.49 4.23 2bwkA1 SER 51 HB2 0.05 0.00 0.02 -0.04 3.95 3.99 2bwkA1 SER 51 HB3 0.04 0.00 0.03 -0.04 3.93 3.96 2bwkA1 ASN 52 H 0.11 0.12 -0.36 -0.55 8.53 7.86 2bwkA1 ASN 52 HA 0.11 0.05 0.32 -0.75 4.76 4.49 2bwkA1 ASN 52 HB2 0.23 0.12 0.04 -0.04 2.88 3.22 2bwkA1 ASN 52 HB3 0.18 0.08 -0.01 -0.04 2.79 2.99 2bwkA1 ASN 52 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2bwkA1 ASN 52 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2bwkA1 ILE 53 H 0.13 0.24 -0.33 -0.55 8.25 7.75 2bwkA1 ILE 53 HA -0.02 0.10 0.53 -0.75 4.18 4.04 2bwkA1 ILE 53 HB 0.02 0.06 0.13 -0.04 1.89 2.06 2bwkA1 ILE 53 HG12 -0.13 -0.00 -0.06 -0.04 1.49 1.26 2bwkA1 ILE 53 HG13 0.16 0.02 -0.04 -0.04 1.21 1.31 2bwkA1 ILE 53 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2bwkA1 ILE 53 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.71 2bwkA1 LYS 54 H 0.03 0.51 0.01 -0.55 8.42 8.41 2bwkA1 LYS 54 HA -0.07 0.04 0.45 -0.75 4.32 3.99 2bwkA1 LYS 54 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 2bwkA1 LYS 54 HB3 -0.06 0.03 0.05 -0.04 1.79 1.77 2bwkA1 LYS 54 HG2 -0.09 -0.00 0.08 -0.04 1.46 1.41 2bwkA1 LYS 54 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 2bwkA1 LYS 54 HD2 0.12 -0.04 -0.05 -0.04 1.69 1.67 2bwkA1 LYS 54 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 2bwkA1 LYS 54 HE2 -0.08 0.04 -0.00 -0.04 2.99 2.91 2bwkA1 LYS 54 HE3 -0.23 0.02 0.00 -0.04 2.99 2.75 2bwkA1 ALA 55 H 0.04 0.39 -0.44 -0.55 8.40 7.84 2bwkA1 ALA 55 HA -0.00 -0.01 0.31 -0.75 4.34 3.88 2bwkA1 ALA 55 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2bwkA1 ILE 56 H 0.02 0.46 -0.52 -0.55 8.25 7.66 2bwkA1 ILE 56 HA 0.02 0.05 0.01 -0.75 4.18 3.50 2bwkA1 ILE 56 HB -0.09 0.11 -0.06 -0.04 1.89 1.81 2bwkA1 ILE 56 HG12 0.08 -0.03 0.01 -0.04 1.49 1.52 2bwkA1 ILE 56 HG13 0.09 0.13 0.08 -0.04 1.21 1.46 2bwkA1 ILE 56 HG23 -0.09 -0.02 -0.30 -0.04 0.93 0.49 2bwkA1 ILE 56 HD13 -0.36 -0.01 -0.01 -0.04 0.88 0.45 2bwkA1 CYS 57 H -0.06 0.47 -0.40 -0.55 8.50 7.96 2bwkA1 CYS 57 HA -0.06 0.05 0.28 -0.75 4.58 4.08 2bwkA1 CYS 57 HB2 -0.08 0.29 -0.08 -0.04 2.97 3.06 2bwkA1 CYS 57 HB3 -0.08 -0.19 -0.14 -0.04 2.97 2.52 2bwkA1 GLY 58 H -0.02 0.24 -0.70 -0.55 8.43 7.40 2bwkA1 GLY 58 HA2 -0.02 0.15 0.72 -0.51 4.01 4.35 2bwkA1 GLY 58 HA3 -0.02 -0.12 0.33 -0.51 4.01 3.69 2bwkA1 ALA 59 H -0.00 0.07 0.15 -0.55 8.40 8.06 2bwkA1 ALA 59 HA -0.00 0.16 0.21 -0.75 4.34 3.96 2bwkA1 ALA 59 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2bwkA1 ASN 60 H 0.01 0.36 -0.34 -0.55 8.53 8.02 2bwkA1 ASN 60 HA 0.03 0.17 0.83 -0.75 4.76 5.03 2bwkA1 ASN 60 HB2 0.05 0.04 -0.29 -0.04 2.88 2.64 2bwkA1 ASN 60 HB3 0.07 -0.08 0.11 -0.04 2.79 2.85 2bwkA1 ASN 60 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2bwkA1 ASN 60 HD22 0.05 0.02 -0.03 -0.04 7.74 7.73 2bwkA1 GLY 61 H 0.00 0.48 -0.15 -0.55 8.43 8.22 2bwkA1 GLY 61 HA2 0.01 0.14 0.79 -0.51 4.01 4.44 2bwkA1 GLY 61 HA3 -0.02 0.18 0.27 -0.51 4.01 3.94 2bwkA1 SER 62 H -0.02 0.48 0.28 -0.55 8.46 8.66 2bwkA1 SER 62 HA -0.00 0.20 0.90 -0.75 4.49 4.84 2bwkA1 SER 62 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 2bwkA1 SER 62 HB3 0.01 0.00 -0.06 -0.04 3.93 3.83 2bwkA1 PRO 63 HA 0.00 0.20 0.56 -0.51 4.44 4.70 2bwkA1 PRO 63 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.26 2bwkA1 PRO 63 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 2bwkA1 PRO 63 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2bwkA1 PRO 63 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2bwkA1 PRO 63 HD2 -0.00 0.07 0.21 -0.04 3.68 3.91 2bwkA1 PRO 63 HD3 -0.01 0.20 0.21 -0.04 3.65 4.02 2bwkA1 TYR 64 H 0.06 0.70 0.09 -0.55 8.29 8.60 2bwkA1 TYR 64 HA -0.06 0.10 0.78 -0.75 4.56 4.62 2bwkA1 TYR 64 HB2 -0.12 0.09 -0.16 -0.04 3.06 2.83 2bwkA1 TYR 64 HB3 -0.13 -0.12 -0.22 -0.04 2.98 2.47 2bwkA1 TYR 64 HD2 -0.11 -0.01 -0.11 -0.04 7.15 6.88 2bwkA1 TYR 64 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.74 2bwkA1 ARG 65 H -0.38 0.15 0.05 -0.55 8.46 7.72 2bwkA1 ARG 65 HA -0.20 0.06 0.28 -0.75 4.34 3.72 2bwkA1 ARG 65 HB2 -0.18 0.09 0.02 -0.04 1.90 1.78 2bwkA1 ARG 65 HB3 -0.15 -0.09 0.22 -0.04 1.80 1.74 2bwkA1 ARG 65 HG2 -0.37 0.04 0.05 -0.04 1.67 1.35 2bwkA1 ARG 65 HG3 -1.11 -0.03 -0.14 -0.04 1.67 0.35 2bwkA1 ARG 65 HD2 -0.15 0.01 -0.06 -0.04 3.22 2.97 2bwkA1 ARG 65 HD3 -0.14 -0.01 0.00 -0.04 3.22 3.04 2bwkA1 GLU 66 H -0.07 0.08 0.18 -0.55 8.60 8.25 2bwkA1 GLU 66 HA -0.05 0.13 0.30 -0.75 4.29 3.92 2bwkA1 GLU 66 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.09 2bwkA1 GLU 66 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 2bwkA1 GLU 66 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 2bwkA1 GLU 66 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.24 2bwkA1 ASN 67 H -0.03 -0.01 0.03 -0.55 8.53 7.98 2bwkA1 ASN 67 HA -0.02 0.27 0.95 -0.75 4.76 5.20 2bwkA1 ASN 67 HB2 -0.03 0.01 0.17 -0.04 2.88 2.99 2bwkA1 ASN 67 HB3 -0.03 0.01 -0.21 -0.04 2.79 2.52 2bwkA1 LEU 68 H 0.01 0.29 0.05 -0.55 8.37 8.17 2bwkA1 LEU 68 HA -0.01 0.19 0.96 -0.75 4.35 4.74 2bwkA1 LEU 68 HB2 0.17 0.15 0.05 -0.04 1.64 1.98 2bwkA1 LEU 68 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 2bwkA1 LEU 68 HG 0.03 -0.18 -0.19 -0.04 1.64 1.26 2bwkA1 LEU 68 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2bwkA1 LEU 68 HD23 0.05 0.01 -0.23 -0.04 0.89 0.67 2bwkA1 ARG 69 H -0.09 0.54 0.37 -0.55 8.46 8.73 2bwkA1 ARG 69 HA -0.02 0.23 0.87 -0.75 4.34 4.68 2bwkA1 ARG 69 HB2 -0.06 -0.09 -0.24 -0.04 1.90 1.46 2bwkA1 ARG 69 HB3 -0.10 -0.08 -0.16 -0.04 1.80 1.41 2bwkA1 ARG 69 HG2 -0.05 0.06 -0.23 -0.04 1.67 1.40 2bwkA1 ARG 69 HG3 -0.03 0.04 -0.33 -0.04 1.67 1.31 2bwkA1 ARG 69 HD2 -0.04 -0.07 -0.20 -0.04 3.22 2.87 2bwkA1 ARG 69 HD3 -0.06 -0.14 -0.21 -0.04 3.22 2.77 2bwkA1 MET 70 H -0.06 0.68 0.27 -0.55 8.47 8.81 2bwkA1 MET 70 HA -0.32 0.21 1.02 -0.75 4.52 4.67 2bwkA1 MET 70 HB2 -0.43 -0.10 -0.04 -0.04 2.15 1.54 2bwkA1 MET 70 HB3 -0.11 0.02 0.04 -0.04 2.03 1.95 2bwkA1 MET 70 HG2 -0.13 0.00 -0.22 -0.04 2.63 2.24 2bwkA1 MET 70 HG3 -0.47 0.00 -0.06 -0.04 2.56 1.99 2bwkA1 MET 70 HE3 -0.83 -0.02 -0.09 -0.04 2.10 1.11 2bwkA1 SER 71 H -0.10 0.54 0.37 -0.55 8.46 8.72 2bwkA1 SER 71 HA 0.05 0.16 0.63 -0.75 4.49 4.57 2bwkA1 SER 71 HB2 0.32 0.01 0.18 -0.04 3.95 4.43 2bwkA1 SER 71 HB3 0.02 -0.03 0.20 -0.04 3.93 4.08 2bwkA1 LYS 72 H 0.09 0.61 0.35 -0.55 8.42 8.91 2bwkA1 LYS 72 HA 0.12 0.09 0.59 -0.75 4.32 4.37 2bwkA1 LYS 72 HB2 0.05 0.01 0.11 -0.04 1.87 2.00 2bwkA1 LYS 72 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 2bwkA1 LYS 72 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 2bwkA1 LYS 72 HG3 0.03 0.03 -0.33 -0.04 1.46 1.15 2bwkA1 LYS 72 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 2bwkA1 LYS 72 HD3 0.02 -0.10 -0.02 -0.04 1.68 1.55 2bwkA1 LYS 72 HE2 0.01 -0.10 -0.14 -0.04 2.99 2.73 2bwkA1 LYS 72 HE3 0.01 0.13 -0.40 -0.04 2.99 2.69 2bwkA1 SER 73 H 0.06 0.10 0.01 -0.55 8.46 8.09 2bwkA1 SER 73 HA -0.10 0.24 0.92 -0.75 4.49 4.79 2bwkA1 SER 73 HB2 -0.15 0.03 0.11 -0.04 3.95 3.90 2bwkA1 SER 73 HB3 -0.05 -0.05 -0.07 -0.04 3.93 3.72 2bwkA1 PRO 74 HA -0.48 0.17 0.22 -0.51 4.44 3.84 2bwkA1 PRO 74 HB2 -2.30 -0.02 -0.26 -0.04 2.28 -0.34 2bwkA1 PRO 74 HB3 -0.82 -0.00 -0.35 -0.04 2.02 0.81 2bwkA1 PRO 74 HG2 -0.38 0.03 -0.03 -0.04 2.03 1.61 2bwkA1 PRO 74 HG3 -0.55 0.05 -0.07 -0.04 2.03 1.42 2bwkA1 PRO 74 HD2 -0.27 0.07 0.13 -0.04 3.68 3.56 2bwkA1 PRO 74 HD3 -0.26 0.17 0.18 -0.04 3.65 3.70 2bwkA1 PHE 75 H -0.06 0.68 0.22 -0.55 8.34 8.63 2bwkA1 PHE 75 HA 0.05 0.09 0.75 -0.75 4.62 4.75 2bwkA1 PHE 75 HB2 0.04 0.03 0.02 -0.04 3.15 3.20 2bwkA1 PHE 75 HB3 0.09 0.12 -0.04 -0.04 3.06 3.18 2bwkA1 PHE 75 HD2 0.01 0.08 -0.08 -0.04 7.28 7.25 2bwkA1 PHE 75 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.15 2bwkA1 PHE 75 HZ 0.02 0.14 -0.16 -0.04 7.32 7.27 2bwkA1 GLN 76 H 0.34 0.12 0.13 -0.55 8.47 8.51 2bwkA1 GLN 76 HA 0.35 0.24 0.92 -0.75 4.36 5.11 2bwkA1 GLN 76 HB2 0.30 -0.05 0.15 -0.04 2.15 2.50 2bwkA1 GLN 76 HB3 0.29 0.05 0.06 -0.04 2.02 2.37 2bwkA1 GLN 76 HG2 0.29 -0.05 0.03 -0.04 2.40 2.63 2bwkA1 GLN 76 HG3 0.10 -0.01 0.03 -0.04 2.39 2.46 2bwkA1 GLN 76 HE21 -0.23 -0.01 -0.05 -0.04 6.97 6.64 2bwkA1 GLN 76 HE22 -0.32 -0.02 -0.04 -0.04 7.69 7.27 2bwkA1 VAL 77 H 0.18 0.65 0.47 -0.55 8.24 9.00 2bwkA1 VAL 77 HA -0.12 0.24 1.02 -0.75 4.13 4.52 2bwkA1 VAL 77 HB 0.09 0.03 0.00 -0.04 2.12 2.20 2bwkA1 VAL 77 HG13 0.22 0.00 -0.26 -0.04 0.97 0.89 2bwkA1 VAL 77 HG23 0.03 -0.00 -0.09 -0.04 0.95 0.85 2bwkA1 THR 78 H -0.01 0.72 0.29 -0.55 8.28 8.74 2bwkA1 THR 78 HA 0.12 0.16 0.65 -0.75 4.39 4.57 2bwkA1 THR 78 HB 0.42 -0.01 0.12 -0.04 4.32 4.80 2bwkA1 THR 78 HG23 0.19 -0.02 -0.23 -0.04 1.22 1.12 2bwkA1 THR 79 H 0.09 0.72 0.20 -0.55 8.28 8.74 2bwkA1 THR 79 HA 0.07 0.14 0.85 -0.75 4.39 4.69 2bwkA1 THR 79 HB 0.09 0.02 0.15 -0.04 4.32 4.54 2bwkA1 THR 79 HG23 0.15 -0.00 -0.23 -0.04 1.22 1.10 2bwkA1 CYS 80 H 0.04 0.67 0.26 -0.55 8.50 8.92 2bwkA1 CYS 80 HA 0.15 0.13 0.76 -0.75 4.58 4.87 2bwkA1 CYS 80 HB2 -0.10 0.10 0.15 -0.04 2.97 3.08 2bwkA1 CYS 80 HB3 -0.15 -0.03 -0.10 -0.04 2.97 2.65 2bwkA1 LYS 81 H 0.23 0.60 0.28 -0.55 8.42 8.98 2bwkA1 LYS 81 HA 0.21 0.27 1.10 -0.75 4.32 5.14 2bwkA1 HIS 82 H 0.25 0.79 0.35 -0.55 8.41 9.25 2bwkA1 HIS 82 HA -0.59 0.17 0.69 -0.75 4.63 4.15 2bwkA1 HIS 82 HB2 -0.11 0.24 0.09 -0.04 3.26 3.43 2bwkA1 HIS 82 HB3 -0.05 -0.09 0.14 -0.04 3.20 3.16 2bwkA1 HIS 82 HD2 -0.05 -0.04 -0.23 -0.04 6.97 6.60 2bwkA1 HIS 82 HE1 -0.13 -0.02 0.06 -0.04 7.75 7.62 2bwkA1 THR 83 H -0.32 0.56 0.29 -0.55 8.28 8.27 2bwkA1 THR 83 HA -0.24 0.15 0.80 -0.75 4.39 4.35 2bwkA1 THR 83 HB -0.11 -0.05 0.03 -0.04 4.32 4.15 2bwkA1 THR 83 HG23 -0.04 0.04 -0.17 -0.04 1.22 1.01 2bwkA1 GLY 84 H -0.18 0.18 0.09 -0.55 8.43 7.97 2bwkA1 GLY 84 HA2 -0.10 0.02 0.39 -0.51 4.01 3.80 2bwkA1 GLY 84 HA3 -0.14 0.19 0.77 -0.51 4.01 4.32 2bwkA1 GLY 85 H -0.58 0.17 -0.63 -0.55 8.43 6.85 2bwkA1 GLY 85 HA2 -0.12 0.05 0.15 -0.51 4.01 3.59 2bwkA1 GLY 85 HA3 -0.07 0.04 0.14 -0.51 4.01 3.60 2bwkA1 SER 86 H 0.01 0.09 -0.58 -0.55 8.46 7.43 2bwkA1 SER 86 HA 0.05 0.11 0.66 -0.75 4.49 4.56 2bwkA1 PRO 87 HA -0.01 0.14 0.50 -0.51 4.44 4.56 2bwkA1 PRO 87 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 2bwkA1 PRO 87 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2bwkA1 PRO 87 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 2bwkA1 PRO 87 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 2bwkA1 PRO 87 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 2bwkA1 PRO 87 HD3 0.04 0.30 0.35 -0.04 3.65 4.30 2bwkA1 ARG 88 H 0.02 0.02 -0.37 -0.55 8.46 7.58 2bwkA1 ARG 88 HA -0.01 0.14 0.68 -0.75 4.34 4.40 2bwkA1 ARG 88 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 2bwkA1 ARG 88 HB3 0.00 0.12 0.01 -0.04 1.80 1.89 2bwkA1 PRO 89 HA -0.00 0.05 0.08 -0.51 4.44 4.06 2bwkA1 PRO 89 HB2 0.00 -0.03 0.02 -0.04 2.28 2.23 2bwkA1 PRO 89 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2bwkA1 PRO 89 HG2 -0.00 -0.03 0.04 -0.04 2.03 1.99 2bwkA1 PRO 89 HG3 -0.00 0.08 0.07 -0.04 2.03 2.13 2bwkA1 PRO 89 HD2 -0.00 0.00 0.24 -0.04 3.68 3.87 2bwkA1 PRO 89 HD3 -0.01 0.27 0.31 -0.04 3.65 4.17 2bwkA1 PRO 90 HA 0.02 0.01 0.36 -0.51 4.44 4.32 2bwkA1 PRO 90 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 2bwkA1 PRO 90 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2bwkA1 PRO 90 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 2bwkA1 PRO 90 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2bwkA1 PRO 90 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2bwkA1 PRO 90 HD3 0.01 0.13 0.32 -0.04 3.65 4.06 2bwkA1 CYS 91 H 0.04 0.14 0.11 -0.55 8.50 8.25 2bwkA1 CYS 91 HA -0.01 0.22 0.78 -0.75 4.58 4.82 2bwkA1 CYS 91 HB2 0.19 -0.06 0.10 -0.04 2.97 3.16 2bwkA1 CYS 91 HB3 -0.19 0.10 -0.06 -0.04 2.97 2.77 2bwkA1 GLN 92 H 0.01 0.26 0.20 -0.55 8.47 8.41 2bwkA1 GLN 92 HA 0.05 0.09 0.82 -0.75 4.36 4.56 2bwkA1 GLN 92 HB2 -0.05 0.12 0.12 -0.04 2.15 2.29 2bwkA1 GLN 92 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2bwkA1 TYR 93 H 0.14 0.18 0.19 -0.55 8.29 8.24 2bwkA1 TYR 93 HA 0.09 0.34 0.90 -0.75 4.56 5.13 2bwkA1 TYR 93 HB2 0.06 -0.09 -0.16 -0.04 3.06 2.83 2bwkA1 TYR 93 HB3 0.08 -0.03 -0.22 -0.04 2.98 2.76 2bwkA1 TYR 93 HD2 0.06 -0.05 -0.56 -0.04 7.15 6.56 2bwkA1 TYR 93 HE2 0.01 0.09 -0.21 -0.04 6.85 6.70 2bwkA1 ARG 94 H 0.16 0.78 0.30 -0.55 8.46 9.14 2bwkA1 ARG 94 HA 0.10 0.01 0.86 -0.75 4.34 4.55 2bwkA1 ARG 94 HB2 0.07 0.09 0.14 -0.04 1.90 2.15 2bwkA1 ARG 94 HB3 0.06 0.06 0.04 -0.04 1.80 1.92 2bwkA1 ARG 94 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 2bwkA1 ARG 94 HG3 0.03 -0.03 -0.16 -0.04 1.67 1.47 2bwkA1 ARG 94 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 2bwkA1 ARG 94 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2bwkA1 ALA 95 H 0.09 0.01 0.10 -0.55 8.40 8.06 2bwkA1 ALA 95 HA 0.13 0.37 0.72 -0.75 4.34 4.80 2bwkA1 ALA 95 HB3 0.12 -0.01 -0.23 -0.04 1.41 1.25 2bwkA1 SER 96 H 0.09 0.61 0.23 -0.55 8.46 8.84 2bwkA1 SER 96 HA 0.03 0.11 0.70 -0.75 4.49 4.58 2bwkA1 SER 96 HB2 0.04 0.00 -0.01 -0.04 3.95 3.93 2bwkA1 SER 96 HB3 0.04 -0.02 0.16 -0.04 3.93 4.07 2bwkA1 ALA 97 H 0.03 0.15 0.14 -0.55 8.40 8.17 2bwkA1 ALA 97 HA 0.06 0.25 0.99 -0.75 4.34 4.88 2bwkA1 ALA 97 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 2bwkA1 GLY 98 H 0.06 0.63 0.43 -0.55 8.43 9.00 2bwkA1 GLY 98 HA2 0.06 0.05 0.43 -0.51 4.01 4.04 2bwkA1 GLY 98 HA3 -0.00 0.07 0.36 -0.51 4.01 3.92 2bwkA1 PHE 99 H 0.16 0.23 0.10 -0.55 8.34 8.28 2bwkA1 PHE 99 HA 0.05 0.28 0.79 -0.75 4.62 4.99 2bwkA1 PHE 99 HB2 0.01 -0.03 -0.03 -0.04 3.15 3.06 2bwkA1 PHE 99 HB3 0.01 -0.01 0.18 -0.04 3.06 3.20 2bwkA1 PHE 99 HD2 0.01 -0.01 -0.20 -0.04 7.28 7.04 2bwkA1 PHE 99 HE2 -0.05 -0.01 -0.13 -0.04 7.38 7.15 2bwkA1 PHE 99 HZ -0.08 0.02 -0.09 -0.04 7.32 7.13 2bwkA1 ARG 100 H -0.07 0.66 0.24 -0.55 8.46 8.74 2bwkA1 ARG 100 HA -0.00 0.12 0.79 -0.75 4.34 4.50 2bwkA1 ARG 100 HB2 0.05 0.01 -0.12 -0.04 1.90 1.80 2bwkA1 ARG 100 HB3 0.11 0.15 -0.06 -0.04 1.80 1.97 2bwkA1 ARG 100 HG2 -0.07 0.05 -0.28 -0.04 1.67 1.32 2bwkA1 ARG 100 HG3 -0.09 -0.17 -0.40 -0.04 1.67 0.97 2bwkA1 ARG 100 HD2 -0.41 -0.02 -0.16 -0.04 3.22 2.58 2bwkA1 ARG 100 HD3 -1.18 0.02 -0.13 -0.04 3.22 1.89 2bwkA1 HIS 101 H 0.30 0.12 0.12 -0.55 8.41 8.40 2bwkA1 HIS 101 HA 0.10 0.15 0.65 -0.75 4.63 4.78 2bwkA1 HIS 101 HB2 0.16 -0.04 0.02 -0.04 3.26 3.36 2bwkA1 HIS 101 HB3 -0.02 0.09 0.01 -0.04 3.20 3.24 2bwkA1 HIS 101 HD2 0.04 -0.06 0.02 -0.04 6.97 6.92 2bwkA1 HIS 101 HE1 -0.00 0.28 -0.17 -0.04 7.75 7.81 2bwkA1 VAL 102 H 0.06 0.18 0.24 -0.55 8.24 8.17 2bwkA1 VAL 102 HA -0.03 0.21 0.87 -0.75 4.13 4.43 2bwkA1 VAL 102 HB -0.24 0.01 0.00 -0.04 2.12 1.85 2bwkA1 VAL 102 HG13 0.29 0.03 -0.18 -0.04 0.97 1.07 2bwkA1 VAL 102 HG23 -0.27 -0.00 -0.05 -0.04 0.95 0.59 2bwkA1 VAL 103 H -0.70 0.24 0.17 -0.55 8.24 7.40 2bwkA1 VAL 103 HA -0.48 0.38 1.07 -0.75 4.13 4.34 2bwkA1 VAL 103 HB -0.67 -0.02 0.16 -0.04 2.12 1.55 2bwkA1 VAL 103 HG13 -0.35 -0.01 -0.13 -0.04 0.97 0.43 2bwkA1 VAL 103 HG23 -1.52 0.01 -0.17 -0.04 0.95 -0.77 2bwkA1 ILE 104 H -0.28 0.66 0.34 -0.55 8.25 8.42 2bwkA1 ILE 104 HA -0.30 0.06 0.90 -0.75 4.18 4.09 2bwkA1 ILE 104 HB -0.18 0.09 0.20 -0.04 1.89 1.97 2bwkA1 ILE 104 HG12 -0.20 0.05 -0.09 -0.04 1.49 1.22 2bwkA1 ILE 104 HG13 -0.16 -0.05 -0.42 -0.04 1.21 0.54 2bwkA1 ILE 104 HG23 -0.19 -0.03 -0.20 -0.04 0.93 0.47 2bwkA1 ILE 104 HD13 -0.21 -0.02 -0.17 -0.04 0.88 0.43 2bwkA1 ALA 105 H -0.01 0.45 0.32 -0.55 8.40 8.61 2bwkA1 ALA 105 HA -0.04 0.23 0.96 -0.75 4.34 4.75 2bwkA1 ALA 105 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2bwkA1 CYS 106 H -0.06 0.32 0.14 -0.55 8.50 8.36 2bwkA1 CYS 106 HA -0.11 0.27 0.90 -0.75 4.58 4.89 2bwkA1 CYS 106 HB2 -0.07 0.05 -0.05 -0.04 2.97 2.86 2bwkA1 CYS 106 HB3 -0.09 -0.10 -0.20 -0.04 2.97 2.53 2bwkA1 GLU 107 H -0.07 0.67 0.23 -0.55 8.60 8.88 2bwkA1 GLU 107 HA -0.04 0.15 0.73 -0.75 4.29 4.38 2bwkA1 ASN 108 H -0.04 0.20 0.12 -0.55 8.53 8.27 2bwkA1 ASN 108 HA -0.04 0.05 0.31 -0.75 4.76 4.33 2bwkA1 ASN 108 HB2 -0.03 -0.04 -0.06 -0.04 2.88 2.71 2bwkA1 ASN 108 HB3 -0.05 0.10 0.07 -0.04 2.79 2.87 2bwkA1 ASN 108 HD21 -0.03 0.00 0.04 -0.04 7.03 7.00 2bwkA1 ASN 108 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.68 2bwkA1 GLY 109 H -0.07 0.05 -0.35 -0.55 8.43 7.52 2bwkA1 GLY 109 HA2 -0.08 0.07 0.19 -0.51 4.01 3.69 2bwkA1 GLY 109 HA3 -0.09 0.09 0.45 -0.51 4.01 3.96 2bwkA1 LEU 110 H -0.12 0.27 -0.34 -0.55 8.37 7.64 2bwkA1 LEU 110 HA -0.27 0.22 0.86 -0.75 4.35 4.40 2bwkA1 LEU 110 HB2 -0.18 0.04 0.01 -0.04 1.64 1.47 2bwkA1 LEU 110 HB3 -0.51 0.01 -0.01 -0.04 1.64 1.09 2bwkA1 LEU 110 HG -0.24 0.13 -0.35 -0.04 1.64 1.14 2bwkA1 LEU 110 HD13 -0.26 -0.04 -0.02 -0.04 0.93 0.57 2bwkA1 LEU 110 HD23 -0.68 0.02 -0.04 -0.04 0.89 0.14 2bwkA1 PRO 111 HA -0.31 0.16 0.65 -0.51 4.44 4.43 2bwkA1 PRO 111 HB2 -1.99 0.03 -0.11 -0.04 2.28 0.17 2bwkA1 PRO 111 HB3 -0.59 0.07 -0.02 -0.04 2.02 1.45 2bwkA1 PRO 111 HG2 -0.08 0.00 0.05 -0.04 2.03 1.97 2bwkA1 PRO 111 HG3 -0.18 0.04 -0.10 -0.04 2.03 1.75 2bwkA1 PRO 111 HD2 -0.24 0.05 0.22 -0.04 3.68 3.68 2bwkA1 PRO 111 HD3 -0.18 0.20 0.13 -0.04 3.65 3.77 2bwkA1 VAL 112 H -0.16 0.61 0.42 -0.55 8.24 8.55 2bwkA1 VAL 112 HA 0.10 0.23 0.86 -0.75 4.13 4.57 2bwkA1 VAL 112 HB 0.08 -0.06 0.02 -0.04 2.12 2.12 2bwkA1 VAL 112 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 2bwkA1 VAL 112 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 2bwkA1 HIS 113 H 0.06 0.27 0.31 -0.55 8.41 8.50 2bwkA1 HIS 113 HA 0.24 0.16 0.64 -0.75 4.63 4.92 2bwkA1 HIS 113 HB2 0.07 0.00 -0.05 -0.04 3.26 3.24 2bwkA1 HIS 113 HB3 0.02 -0.10 -0.03 -0.04 3.20 3.04 2bwkA1 HIS 113 HD2 -0.04 -0.08 -0.29 -0.04 6.97 6.52 2bwkA1 HIS 113 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 2bwkA1 PHE 114 H -0.27 0.25 0.17 -0.55 8.34 7.94 2bwkA1 PHE 114 HA -0.26 0.20 1.01 -0.75 4.62 4.82 2bwkA1 PHE 114 HB2 -1.00 0.04 0.00 -0.04 3.15 2.15 2bwkA1 PHE 114 HB3 -0.80 -0.02 0.10 -0.04 3.06 2.30 2bwkA1 PHE 114 HD2 -0.26 -0.07 -0.26 -0.04 7.28 6.64 2bwkA1 PHE 114 HE2 -0.28 0.01 -0.13 -0.04 7.38 6.94 2bwkA1 PHE 114 HZ -0.08 0.01 -0.09 -0.04 7.32 7.12 2bwkA1 ASP 115 H -0.82 0.70 0.24 -0.55 8.40 7.97 2bwkA1 ASP 115 HA -0.16 0.05 0.66 -0.75 4.63 4.43 2bwkA1 ASP 115 HB2 -0.14 -0.00 -0.07 -0.04 2.71 2.45 2bwkA1 ASP 115 HB3 -0.41 0.11 0.18 -0.04 2.70 2.54 2bwkA1 GLU 116 H -0.01 0.31 0.18 -0.55 8.60 8.54 2bwkA1 GLU 116 HA 0.09 0.11 0.47 -0.75 4.29 4.21 2bwkA1 GLU 116 HB2 0.08 -0.00 0.05 -0.04 2.09 2.18 2bwkA1 GLU 116 HB3 0.10 0.03 0.02 -0.04 1.99 2.10 2bwkA1 GLU 116 HG2 0.12 0.07 0.05 -0.04 2.34 2.54 2bwkA1 GLU 116 HG3 0.08 0.11 0.00 -0.04 2.34 2.49 2bwkA1 SER 117 H 0.02 0.01 -0.26 -0.55 8.46 7.68 2bwkA1 SER 117 HA 0.06 0.15 0.18 -0.75 4.49 4.13 2bwkA1 SER 117 HB2 0.06 0.05 0.04 -0.04 3.95 4.05 2bwkA1 SER 117 HB3 0.06 0.00 0.04 -0.04 3.93 3.99 2bwkA1 PHE 118 H -0.00 0.15 -0.53 -0.55 8.34 7.40 2bwkA1 PHE 118 HA -0.03 0.01 0.32 -0.75 4.62 4.16 2bwkA1 PHE 118 HB2 -0.26 -0.12 0.04 -0.04 3.15 2.77 2bwkA1 PHE 118 HB3 -0.49 0.08 0.04 -0.04 3.06 2.65 2bwkA1 PHE 118 HD2 -0.12 0.00 -0.08 -0.04 7.28 7.04 2bwkA1 PHE 118 HE2 0.04 0.00 -0.09 -0.04 7.38 7.30 2bwkA1 PHE 118 HZ -0.05 -0.02 -0.07 -0.04 7.32 7.14 2bwkA1 PHE 119 H -0.02 0.17 -0.36 -0.55 8.34 7.58 2bwkA1 PHE 119 HA -0.16 -0.02 0.37 -0.75 4.62 4.06 2bwkA1 PHE 119 HB2 0.07 0.09 0.04 -0.04 3.15 3.31 2bwkA1 PHE 119 HB3 0.03 -0.08 0.00 -0.04 3.06 2.97 2bwkA1 PHE 119 HD2 0.07 0.02 -0.15 -0.04 7.28 7.19 2bwkA1 PHE 119 HE2 0.26 0.11 -0.07 -0.04 7.38 7.64 2bwkA1 PHE 119 HZ 0.26 -0.01 -0.13 -0.04 7.32 7.39