============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 2 0.840 -7.075 46.258 6.184 -99.200 -91.000 HIS 3 0.900 -10.389 40.416 10.873 -99.200 -91.000 TYR 9 0.840 -1.497 41.744 9.563 -99.200 -91.000 TRP 25 1.040 5.944 47.215 14.728 -99.200 -91.000 TRP6 25 1.020 5.147 49.344 14.138 -99.200 -91.000 HIS 31 0.900 12.798 56.648 9.462 -99.200 -91.000 HIS 33 0.900 9.705 52.911 17.044 -99.200 -91.000 TYR 40 0.840 1.630 52.939 21.330 -99.200 -91.000 TYR 49 0.840 6.558 39.901 11.558 -99.200 -91.000 TRP 60 1.040 0.874 52.550 12.093 -99.200 -91.000 TRP6 60 1.020 2.935 53.209 13.005 -99.200 -91.000 PHE 62 1.000 7.535 54.740 12.978 -99.200 -91.000 TRP 70 1.040 4.491 56.733 9.085 -99.200 -91.000 TRP6 70 1.020 2.402 55.721 8.608 -99.200 -91.000 TYR 72 0.840 -1.754 54.405 6.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmkA1 CYS 1 HA 0.10 -0.06 0.20 -0.75 4.58 4.07 1pmkA1 CYS 1 HB2 0.06 -0.02 0.01 -0.04 2.97 2.98 1pmkA1 CYS 1 HB3 0.08 -0.04 0.02 -0.04 2.97 2.99 1pmkA1 TYR 2 H 0.07 0.05 -0.06 -0.55 8.29 7.80 1pmkA1 TYR 2 HA -0.19 -0.04 0.36 -0.75 4.56 3.94 1pmkA1 TYR 2 HB2 -0.16 0.13 0.01 -0.04 3.06 3.01 1pmkA1 TYR 2 HB3 -0.06 0.49 0.18 -0.04 2.98 3.55 1pmkA1 TYR 2 HD2 -0.07 -0.19 -0.48 -0.04 7.15 6.37 1pmkA1 TYR 2 HE2 -0.00 -0.05 0.04 -0.04 6.85 6.80 1pmkA1 HIS 3 H -0.23 0.13 0.01 -0.55 8.41 7.78 1pmkA1 HIS 3 HA 0.18 0.34 1.52 -0.75 4.63 5.92 1pmkA1 HIS 3 HB2 0.07 -0.04 0.21 -0.04 3.26 3.46 1pmkA1 HIS 3 HB3 0.08 0.03 0.05 -0.04 3.20 3.31 1pmkA1 HIS 3 HD2 0.08 -0.04 -0.23 -0.04 6.97 6.74 1pmkA1 HIS 3 HE1 0.05 0.05 -0.05 -0.04 7.75 7.76 1pmkA1 GLY 4 H 0.45 0.21 -0.06 -0.55 8.43 8.49 1pmkA1 GLY 4 HA2 0.28 0.07 0.28 -0.51 4.01 4.12 1pmkA1 GLY 4 HA3 0.17 0.02 0.52 -0.51 4.01 4.20 1pmkA1 ASP 5 H 0.10 0.06 0.15 -0.55 8.40 8.16 1pmkA1 ASP 5 HA 0.09 0.55 0.41 -0.75 4.63 4.92 1pmkA1 ASP 5 HB2 0.07 0.56 0.15 -0.04 2.71 3.46 1pmkA1 ASP 5 HB3 0.07 -0.10 0.17 -0.04 2.70 2.80 1pmkA1 GLY 6 H -0.01 0.05 -0.28 -0.55 8.43 7.64 1pmkA1 GLY 6 HA2 -0.15 -0.14 0.18 -0.51 4.01 3.39 1pmkA1 GLY 6 HA3 -0.46 0.25 0.64 -0.51 4.01 3.93 1pmkA1 GLN 7 H -0.00 0.05 0.02 -0.55 8.47 7.99 1pmkA1 GLN 7 HA 0.01 0.20 0.52 -0.75 4.36 4.34 1pmkA1 GLN 7 HB2 0.03 -0.11 0.00 -0.04 2.15 2.03 1pmkA1 GLN 7 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 1pmkA1 GLN 7 HG2 0.04 0.40 0.04 -0.04 2.40 2.83 1pmkA1 GLN 7 HG3 0.04 -0.17 -0.11 -0.04 2.39 2.11 1pmkA1 GLN 7 HE21 0.04 -0.06 -0.05 -0.04 6.97 6.85 1pmkA1 GLN 7 HE22 0.04 -0.08 -0.03 -0.04 7.69 7.58 1pmkA1 SER 8 H 0.02 -0.10 -0.10 -0.55 8.46 7.73 1pmkA1 SER 8 HA 0.03 0.13 0.35 -0.75 4.49 4.25 1pmkA1 SER 8 HB2 0.10 0.03 -0.00 -0.04 3.95 4.04 1pmkA1 SER 8 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 1pmkA1 TYR 9 H 0.07 0.11 -0.75 -0.55 8.29 7.17 1pmkA1 TYR 9 HA -0.10 -0.03 0.39 -0.75 4.56 4.06 1pmkA1 TYR 9 HB2 -0.18 -0.10 -0.03 -0.04 3.06 2.70 1pmkA1 TYR 9 HB3 -0.11 0.24 -0.00 -0.04 2.98 3.06 1pmkA1 TYR 9 HD2 -0.06 0.08 -0.15 -0.04 7.15 6.97 1pmkA1 TYR 9 HE2 -0.02 0.09 -0.04 -0.04 6.85 6.84 1pmkA1 ARG 10 H -0.35 0.12 0.04 -0.55 8.46 7.72 1pmkA1 ARG 10 HA -0.45 0.27 0.85 -0.75 4.34 4.25 1pmkA1 ARG 10 HB2 -0.17 -0.05 0.21 -0.04 1.90 1.85 1pmkA1 ARG 10 HB3 -0.18 -0.02 0.14 -0.04 1.80 1.70 1pmkA1 ARG 10 HG2 -0.10 0.07 -0.44 -0.04 1.67 1.16 1pmkA1 ARG 10 HG3 -0.07 -0.06 -0.04 -0.04 1.67 1.46 1pmkA1 ARG 10 HD2 -0.07 -0.12 0.07 -0.04 3.22 3.06 1pmkA1 ARG 10 HD3 -0.11 0.44 0.14 -0.04 3.22 3.66 1pmkA1 GLY 11 H -2.28 0.17 -0.02 -0.55 8.43 5.76 1pmkA1 GLY 11 HA2 -0.31 0.16 0.73 -0.51 4.01 4.08 1pmkA1 GLY 11 HA3 -0.31 0.03 0.30 -0.51 4.01 3.53 1pmkA1 THR 12 H -0.10 0.19 0.04 -0.55 8.28 7.86 1pmkA1 THR 12 HA -0.81 0.13 0.57 -0.75 4.39 3.53 1pmkA1 THR 12 HB -0.12 0.02 0.17 -0.04 4.32 4.35 1pmkA1 THR 12 HG23 -0.04 -0.00 0.07 -0.04 1.22 1.21 1pmkA1 SER 13 H 0.14 0.30 -0.20 -0.55 8.46 8.16 1pmkA1 SER 13 HA 0.11 0.19 0.95 -0.75 4.49 4.98 1pmkA1 SER 13 HB2 0.26 -0.03 -0.04 -0.04 3.95 4.10 1pmkA1 SER 13 HB3 0.14 0.03 0.17 -0.04 3.93 4.23 1pmkA1 SER 14 H 0.11 0.23 -0.00 -0.55 8.46 8.25 1pmkA1 SER 14 HA -0.02 0.42 0.63 -0.75 4.49 4.77 1pmkA1 SER 14 HB2 -0.02 0.04 -0.03 -0.04 3.95 3.90 1pmkA1 SER 14 HB3 0.16 -0.05 -0.04 -0.04 3.93 3.96 1pmkA1 THR 15 H 0.03 0.18 -0.38 -0.55 8.28 7.55 1pmkA1 THR 15 HA -0.02 0.21 0.64 -0.75 4.39 4.46 1pmkA1 THR 15 HB 0.00 0.02 0.11 -0.04 4.32 4.41 1pmkA1 THR 15 HG23 -0.00 0.07 -0.03 -0.04 1.22 1.22 1pmkA1 THR 16 H -0.02 0.41 0.09 -0.55 8.28 8.21 1pmkA1 THR 16 HA 0.01 0.23 0.74 -0.75 4.39 4.62 1pmkA1 THR 16 HB -0.05 0.15 -0.06 -0.04 4.32 4.31 1pmkA1 THR 16 HG23 -0.05 0.05 -0.36 -0.04 1.22 0.82 1pmkA1 THR 17 H 0.01 1.20 0.23 -0.55 8.28 9.18 1pmkA1 THR 17 HA 0.01 0.04 0.31 -0.75 4.39 3.99 1pmkA1 THR 17 HB -0.02 0.00 -0.01 -0.04 4.32 4.26 1pmkA1 THR 17 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 1pmkA1 THR 18 H -0.02 -0.03 -0.79 -0.55 8.28 6.89 1pmkA1 THR 18 HA -0.02 0.20 0.33 -0.75 4.39 4.14 1pmkA1 THR 18 HB -0.03 0.01 0.17 -0.04 4.32 4.43 1pmkA1 THR 18 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.04 1pmkA1 GLY 19 H -0.01 0.43 0.12 -0.55 8.43 8.42 1pmkA1 GLY 19 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 1pmkA1 GLY 19 HA3 -0.01 0.16 0.66 -0.51 4.01 4.31 1pmkA1 LYS 20 H -0.02 -0.12 -0.33 -0.55 8.42 7.40 1pmkA1 LYS 20 HA -0.01 0.10 0.39 -0.75 4.32 4.05 1pmkA1 LYS 20 HB2 -0.04 -0.08 -0.12 -0.04 1.87 1.59 1pmkA1 LYS 20 HB3 -0.03 0.06 0.03 -0.04 1.79 1.81 1pmkA1 LYS 20 HG2 -0.03 -0.03 -0.18 -0.04 1.46 1.17 1pmkA1 LYS 20 HG3 -0.06 0.00 -0.13 -0.04 1.46 1.22 1pmkA1 LYS 20 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.54 1pmkA1 LYS 20 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1pmkA1 LYS 20 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.85 1pmkA1 LYS 20 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1pmkA1 LYS 21 H -0.01 0.15 0.22 -0.55 8.42 8.22 1pmkA1 LYS 21 HA -0.02 0.32 0.98 -0.75 4.32 4.85 1pmkA1 LYS 21 HB2 -0.01 0.02 0.11 -0.04 1.87 1.94 1pmkA1 LYS 21 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 1pmkA1 LYS 21 HG2 -0.05 0.22 -0.23 -0.04 1.46 1.37 1pmkA1 LYS 21 HG3 -0.03 -0.02 0.09 -0.04 1.46 1.46 1pmkA1 LYS 21 HD2 -0.02 -0.05 -0.14 -0.04 1.69 1.44 1pmkA1 LYS 21 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1pmkA1 LYS 21 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1pmkA1 LYS 21 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1pmkA1 CYS 22 H -0.07 0.69 0.15 -0.55 8.50 8.72 1pmkA1 CYS 22 HA -0.12 0.09 0.57 -0.75 4.58 4.37 1pmkA1 CYS 22 HB2 -0.20 0.22 0.18 -0.04 2.97 3.13 1pmkA1 CYS 22 HB3 -0.38 0.06 -0.04 -0.04 2.97 2.57 1pmkA1 GLN 23 H -0.12 0.60 0.27 -0.55 8.47 8.67 1pmkA1 GLN 23 HA -0.02 -0.04 0.33 -0.75 4.36 3.87 1pmkA1 GLN 23 HB2 0.08 0.05 -0.19 -0.04 2.15 2.05 1pmkA1 GLN 23 HB3 0.03 0.05 -0.12 -0.04 2.02 1.94 1pmkA1 GLN 23 HG2 0.06 0.39 -0.30 -0.04 2.40 2.51 1pmkA1 GLN 23 HG3 0.06 -0.35 0.05 -0.04 2.39 2.10 1pmkA1 GLN 23 HE21 0.26 -0.47 0.01 -0.04 6.97 6.73 1pmkA1 GLN 23 HE22 0.24 0.29 -0.10 -0.04 7.69 8.09 1pmkA1 SER 24 H 0.00 0.02 0.12 -0.55 8.46 8.06 1pmkA1 SER 24 HA -0.04 0.34 0.54 -0.75 4.49 4.58 1pmkA1 SER 24 HB2 0.05 -0.26 0.24 -0.04 3.95 3.94 1pmkA1 SER 24 HB3 0.02 0.07 0.14 -0.04 3.93 4.12 1pmkA1 TRP 25 H 0.17 0.92 0.41 -0.55 7.97 8.92 1pmkA1 TRP 25 HA -0.06 0.04 0.46 -0.75 4.62 4.30 1pmkA1 TRP 25 HB2 -0.06 0.24 0.03 -0.04 3.23 3.40 1pmkA1 TRP 25 HB3 -0.01 -0.02 0.07 -0.04 3.23 3.23 1pmkA1 TRP 25 HD1 -0.09 0.09 -0.05 -0.04 7.22 7.13 1pmkA1 TRP 25 HE1 -0.17 0.07 -0.03 -0.04 10.20 10.03 1pmkA1 TRP 25 HE3 -0.19 -0.00 -0.00 -0.04 7.59 7.36 1pmkA1 TRP 25 HZ2 -0.79 -0.00 -0.01 -0.04 7.44 6.60 1pmkA1 TRP 25 HZ3 -0.36 -0.11 -0.10 -0.04 7.13 6.52 1pmkA1 TRP 25 HH2 -3.42 -0.11 -0.26 -0.04 7.19 3.36 1pmkA1 SER 26 H 0.17 -0.18 -0.58 -0.55 8.46 7.32 1pmkA1 SER 26 HA 0.14 0.13 0.50 -0.75 4.49 4.50 1pmkA1 SER 26 HB2 0.06 0.01 0.03 -0.04 3.95 4.01 1pmkA1 SER 26 HB3 0.08 -0.03 0.04 -0.04 3.93 3.98 1pmkA1 SER 27 H 0.12 -0.19 0.00 -0.55 8.46 7.85 1pmkA1 SER 27 HA 0.07 0.02 0.27 -0.75 4.49 4.10 1pmkA1 SER 27 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 1pmkA1 SER 27 HB3 0.07 -0.07 0.19 -0.04 3.93 4.08 1pmkA1 MET 28 H 0.06 -0.12 0.18 -0.55 8.47 8.04 1pmkA1 MET 28 HA 0.11 0.42 0.46 -0.75 4.52 4.75 1pmkA1 MET 28 HB2 0.00 -0.03 -0.19 -0.04 2.15 1.89 1pmkA1 MET 28 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.95 1pmkA1 MET 28 HG2 -0.01 -0.19 0.26 -0.04 2.63 2.65 1pmkA1 MET 28 HG3 0.01 0.39 0.19 -0.04 2.56 3.11 1pmkA1 MET 28 HE3 -0.58 0.02 -0.18 -0.04 2.10 1.32 1pmkA1 THR 29 H 0.05 -0.08 0.13 -0.55 8.28 7.83 1pmkA1 THR 29 HA 0.01 0.11 0.38 -0.75 4.39 4.13 1pmkA1 THR 29 HB 0.02 -0.09 0.14 -0.04 4.32 4.35 1pmkA1 THR 29 HG23 0.02 -0.00 0.00 -0.04 1.22 1.20 1pmkA1 PRO 30 HA -0.10 0.07 0.37 -0.51 4.44 4.28 1pmkA1 PRO 30 HB2 0.29 0.26 -0.04 -0.04 2.28 2.76 1pmkA1 PRO 30 HB3 0.04 0.02 -0.06 -0.04 2.02 1.98 1pmkA1 PRO 30 HG2 0.18 0.13 0.08 -0.04 2.03 2.38 1pmkA1 PRO 30 HG3 0.08 0.00 0.09 -0.04 2.03 2.16 1pmkA1 PRO 30 HD2 0.10 -0.01 0.03 -0.04 3.68 3.76 1pmkA1 PRO 30 HD3 0.05 0.02 0.16 -0.04 3.65 3.84 1pmkA1 HIS 31 H 0.19 0.08 -0.27 -0.55 8.41 7.86 1pmkA1 HIS 31 HA 0.04 0.26 1.03 -0.75 4.63 5.20 1pmkA1 HIS 31 HB2 0.00 -0.07 -0.20 -0.04 3.26 2.96 1pmkA1 HIS 31 HB3 0.07 -0.03 -0.09 -0.04 3.20 3.11 1pmkA1 HIS 31 HD2 0.16 -0.10 -0.08 -0.04 6.97 6.91 1pmkA1 HIS 31 HE1 0.09 -0.00 -0.41 -0.04 7.75 7.38 1pmkA1 ARG 32 H 0.07 0.17 0.08 -0.55 8.46 8.22 1pmkA1 ARG 32 HA 0.00 0.08 0.55 -0.75 4.34 4.22 1pmkA1 ARG 32 HB2 0.01 0.04 0.14 -0.04 1.90 2.04 1pmkA1 ARG 32 HB3 0.02 -0.05 0.25 -0.04 1.80 1.98 1pmkA1 ARG 32 HG2 -0.02 0.01 0.05 -0.04 1.67 1.66 1pmkA1 ARG 32 HG3 -0.04 0.04 0.03 -0.04 1.67 1.67 1pmkA1 ARG 32 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 1pmkA1 ARG 32 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.16 1pmkA1 HIS 33 H 0.07 0.35 0.17 -0.55 8.41 8.47 1pmkA1 HIS 33 HA -0.20 0.10 0.49 -0.75 4.63 4.26 1pmkA1 HIS 33 HB2 -0.22 -0.22 0.16 -0.04 3.26 2.94 1pmkA1 HIS 33 HB3 -1.46 0.05 0.01 -0.04 3.20 1.76 1pmkA1 HIS 33 HD2 -0.18 0.12 0.14 -0.04 6.97 7.01 1pmkA1 HIS 33 HE1 0.16 0.38 -0.18 -0.04 7.75 8.06 1pmkA1 GLN 34 H 0.20 0.09 0.08 -0.55 8.47 8.31 1pmkA1 GLN 34 HA -0.10 0.12 0.54 -0.75 4.36 4.17 1pmkA1 GLN 34 HB2 0.03 0.02 -0.39 -0.04 2.15 1.77 1pmkA1 GLN 34 HB3 0.07 -0.01 0.06 -0.04 2.02 2.10 1pmkA1 GLN 34 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 1pmkA1 GLN 34 HG3 -0.02 -0.04 0.12 -0.04 2.39 2.41 1pmkA1 GLN 34 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1pmkA1 GLN 34 HE22 0.00 -0.06 -0.03 -0.04 7.69 7.57 1pmkA1 LYS 35 H 0.46 0.17 0.03 -0.55 8.42 8.53 1pmkA1 LYS 35 HA 0.38 0.20 0.78 -0.75 4.32 4.92 1pmkA1 LYS 35 HB2 0.59 -0.09 0.09 -0.04 1.87 2.42 1pmkA1 LYS 35 HB3 0.09 0.07 0.14 -0.04 1.79 2.06 1pmkA1 LYS 35 HG2 -0.21 0.03 -0.06 -0.04 1.46 1.18 1pmkA1 LYS 35 HG3 0.29 0.13 -0.22 -0.04 1.46 1.62 1pmkA1 LYS 35 HD2 0.18 -0.00 -0.07 -0.04 1.69 1.75 1pmkA1 LYS 35 HD3 0.15 0.04 -0.11 -0.04 1.68 1.72 1pmkA1 LYS 35 HE2 0.32 -0.17 -0.05 -0.04 2.99 3.04 1pmkA1 LYS 35 HE3 0.88 0.04 -0.03 -0.04 2.99 3.85 1pmkA1 THR 37 H 0.15 0.09 -0.14 -0.55 8.28 7.83 1pmkA1 THR 37 HA 0.12 0.40 0.53 -0.75 4.39 4.68 1pmkA1 THR 37 HB 0.02 -0.20 0.08 -0.04 4.32 4.18 1pmkA1 THR 37 HG23 -0.03 0.05 0.03 -0.04 1.22 1.22 1pmkA1 PRO 38 HA -0.05 0.41 0.36 -0.51 4.44 4.65 1pmkA1 PRO 38 HB2 -0.01 -0.04 -0.02 -0.04 2.28 2.16 1pmkA1 PRO 38 HB3 -0.03 0.14 0.18 -0.04 2.02 2.27 1pmkA1 PRO 38 HG2 0.02 -0.06 0.06 -0.04 2.03 2.01 1pmkA1 PRO 38 HG3 0.02 0.29 0.13 -0.04 2.03 2.43 1pmkA1 PRO 38 HD2 0.04 0.04 0.20 -0.04 3.68 3.91 1pmkA1 PRO 38 HD3 0.04 0.31 0.17 -0.04 3.65 4.12 1pmkA1 GLU 39 H -0.00 0.02 -0.44 -0.55 8.60 7.64 1pmkA1 GLU 39 HA -0.03 0.09 0.37 -0.75 4.29 3.97 1pmkA1 GLU 39 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1pmkA1 GLU 39 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 1pmkA1 GLU 39 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1pmkA1 GLU 39 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.27 1pmkA1 ASN 40 H -0.01 -0.09 -0.15 -0.55 8.53 7.73 1pmkA1 ASN 40 HA -0.18 0.01 0.44 -0.75 4.76 4.28 1pmkA1 ASN 40 HB2 0.17 -0.10 0.14 -0.04 2.88 3.05 1pmkA1 ASN 40 HB3 -0.05 0.04 0.04 -0.04 2.79 2.78 1pmkA1 ASN 40 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 1pmkA1 ASN 40 HD22 0.02 -0.21 -0.01 -0.04 7.74 7.51 1pmkA1 TYR 41 H 0.06 1.07 -0.28 -0.55 8.29 8.59 1pmkA1 TYR 41 HA -0.07 0.08 0.69 -0.75 4.56 4.51 1pmkA1 TYR 41 HB2 -0.20 0.05 -0.08 -0.04 3.06 2.78 1pmkA1 TYR 41 HB3 -0.14 -0.05 0.01 -0.04 2.98 2.75 1pmkA1 TYR 41 HD2 -0.05 0.03 -0.13 -0.04 7.15 6.96 1pmkA1 TYR 41 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1pmkA1 PRO 42 HA -0.03 0.43 0.58 -0.51 4.44 4.90 1pmkA1 PRO 42 HB2 -0.03 -0.06 -0.02 -0.04 2.28 2.14 1pmkA1 PRO 42 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1pmkA1 PRO 42 HG2 -0.05 -0.08 0.09 -0.04 2.03 1.95 1pmkA1 PRO 42 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 1pmkA1 PRO 42 HD2 -0.09 0.04 0.13 -0.04 3.68 3.71 1pmkA1 PRO 42 HD3 -0.12 0.37 -0.70 -0.04 3.65 3.17 1pmkA1 ASN 43 H -0.02 0.15 -0.04 -0.55 8.53 8.08 1pmkA1 ASN 43 HA -0.01 0.08 0.44 -0.75 4.76 4.52 1pmkA1 ASN 43 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 1pmkA1 ASN 43 HB3 -0.00 0.00 0.11 -0.04 2.79 2.86 1pmkA1 ASN 43 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 1pmkA1 ASN 43 HD22 -0.01 0.00 0.02 -0.04 7.74 7.70 1pmkA1 ALA 44 H -0.03 0.41 -0.71 -0.55 8.40 7.53 1pmkA1 ALA 44 HA -0.04 0.15 0.73 -0.75 4.34 4.43 1pmkA1 ALA 44 HB3 -0.10 0.03 -0.09 -0.04 1.41 1.20 1pmkA1 GLY 45 H -0.04 0.23 -0.01 -0.55 8.43 8.06 1pmkA1 GLY 45 HA2 -0.02 0.04 0.41 -0.51 4.01 3.94 1pmkA1 GLY 45 HA3 -0.02 0.04 0.38 -0.51 4.01 3.89 1pmkA1 LEU 46 H -0.07 0.61 0.35 -0.55 8.37 8.72 1pmkA1 LEU 46 HA -0.26 0.15 0.72 -0.75 4.35 4.20 1pmkA1 LEU 46 HB2 -0.22 0.32 0.18 -0.04 1.64 1.88 1pmkA1 LEU 46 HB3 -0.31 -0.12 0.19 -0.04 1.64 1.37 1pmkA1 LEU 46 HG -1.69 0.01 -0.01 -0.04 1.64 -0.09 1pmkA1 LEU 46 HD13 -0.45 -0.00 -0.26 -0.04 0.93 0.18 1pmkA1 LEU 46 HD23 -0.46 0.02 -0.20 -0.04 0.89 0.21 1pmkA1 THR 47 H 0.25 0.27 -0.26 -0.55 8.28 7.99 1pmkA1 THR 47 HA 0.11 0.29 1.02 -0.75 4.39 5.04 1pmkA1 THR 47 HB 0.09 -0.09 0.17 -0.04 4.32 4.45 1pmkA1 THR 47 HG23 0.09 0.03 -0.10 -0.04 1.22 1.20 1pmkA1 MET 48 H -0.00 0.12 0.13 -0.55 8.47 8.16 1pmkA1 MET 48 HA -0.09 0.02 0.38 -0.75 4.52 4.08 1pmkA1 MET 48 HB2 -0.42 0.04 0.07 -0.04 2.15 1.81 1pmkA1 MET 48 HB3 -0.86 -0.48 0.17 -0.04 2.03 0.83 1pmkA1 MET 48 HG2 -0.21 0.04 0.05 -0.04 2.63 2.46 1pmkA1 MET 48 HG3 -0.13 0.02 0.08 -0.04 2.56 2.49 1pmkA1 MET 48 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1pmkA1 ASN 49 H -0.60 0.04 0.06 -0.55 8.53 7.48 1pmkA1 ASN 49 HA -0.36 0.29 0.67 -0.75 4.76 4.61 1pmkA1 ASN 49 HB2 -0.23 0.11 -0.34 -0.04 2.88 2.38 1pmkA1 ASN 49 HB3 -0.17 -0.18 -0.40 -0.04 2.79 1.99 1pmkA1 ASN 49 HD21 -0.08 -0.10 0.06 -0.04 7.03 6.87 1pmkA1 ASN 49 HD22 -0.11 0.15 0.20 -0.04 7.74 7.93 1pmkA1 TYR 50 H -0.34 0.15 -0.21 -0.55 8.29 7.34 1pmkA1 TYR 50 HA -0.10 0.15 0.66 -0.75 4.56 4.52 1pmkA1 TYR 50 HB2 0.04 0.16 -0.02 -0.04 3.06 3.20 1pmkA1 TYR 50 HB3 0.02 -0.19 0.01 -0.04 2.98 2.78 1pmkA1 TYR 50 HD2 0.01 0.00 -0.21 -0.04 7.15 6.92 1pmkA1 TYR 50 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.74 1pmkA1 CYS 51 H 0.18 0.55 0.30 -0.55 8.50 8.98 1pmkA1 CYS 51 HA -0.05 0.03 0.24 -0.75 4.58 4.05 1pmkA1 CYS 51 HB2 0.22 -0.18 0.17 -0.04 2.97 3.14 1pmkA1 CYS 51 HB3 0.06 -0.02 -0.05 -0.04 2.97 2.92 1pmkA1 ARG 52 H -0.01 0.69 0.41 -0.55 8.46 8.99 1pmkA1 ARG 52 HA 0.16 0.10 0.43 -0.75 4.34 4.28 1pmkA1 ARG 52 HB2 0.87 0.07 -0.01 -0.04 1.90 2.78 1pmkA1 ARG 52 HB3 -0.02 -0.17 0.08 -0.04 1.80 1.66 1pmkA1 ARG 52 HG2 0.65 0.10 -0.36 -0.04 1.67 2.02 1pmkA1 ARG 52 HG3 0.28 0.12 0.06 -0.04 1.67 2.09 1pmkA1 ARG 52 HD2 0.12 -0.09 0.18 -0.04 3.22 3.39 1pmkA1 ARG 52 HD3 0.27 0.89 0.62 -0.04 3.22 4.96 1pmkA1 ASN 53 H -0.07 0.23 0.06 -0.55 8.53 8.20 1pmkA1 ASN 53 HA -0.11 0.06 0.64 -0.75 4.76 4.59 1pmkA1 ASN 53 HB2 0.13 0.01 -0.52 -0.04 2.88 2.46 1pmkA1 ASN 53 HB3 0.05 -0.06 -0.11 -0.04 2.79 2.64 1pmkA1 ASN 53 HD21 0.26 -0.25 -0.04 -0.04 7.03 6.96 1pmkA1 ASN 53 HD22 1.01 0.09 0.05 -0.04 7.74 8.84 1pmkA1 PRO 54 HA -0.11 0.12 0.22 -0.51 4.44 4.16 1pmkA1 PRO 54 HB2 -0.89 0.01 -0.17 -0.04 2.28 1.19 1pmkA1 PRO 54 HB3 -0.39 0.08 -0.01 -0.04 2.02 1.66 1pmkA1 PRO 54 HG2 -0.59 0.00 -0.05 -0.04 2.03 1.35 1pmkA1 PRO 54 HG3 -1.10 0.13 -0.05 -0.04 2.03 0.98 1pmkA1 PRO 54 HD2 -0.09 0.05 0.04 -0.04 3.68 3.64 1pmkA1 PRO 54 HD3 -0.67 0.14 -0.12 -0.04 3.65 2.96 1pmkA1 ASP 55 H 0.13 0.06 -0.25 -0.55 8.40 7.79 1pmkA1 ASP 55 HA 0.05 0.17 0.65 -0.75 4.63 4.75 1pmkA1 ASP 55 HB2 -0.03 -0.04 -0.07 -0.04 2.71 2.53 1pmkA1 ASP 55 HB3 -0.03 0.07 0.04 -0.04 2.70 2.73 1pmkA1 ALA 56 H 0.04 0.14 0.04 -0.55 8.40 8.08 1pmkA1 ALA 56 HA 0.05 0.17 0.27 -0.75 4.34 4.07 1pmkA1 ALA 56 HB3 0.04 -0.00 0.13 -0.04 1.41 1.54 1pmkA1 ASP 57 H 0.08 0.33 -1.57 -0.55 8.40 6.69 1pmkA1 ASP 57 HA 0.05 0.00 0.30 -0.75 4.63 4.23 1pmkA1 ASP 57 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 1pmkA1 ASP 57 HB3 0.19 0.12 0.01 -0.04 2.70 2.98 1pmkA1 LYS 58 H 0.18 0.04 0.14 -0.55 8.42 8.23 1pmkA1 LYS 58 HA 0.12 0.03 0.46 -0.75 4.32 4.17 1pmkA1 LYS 58 HB2 0.33 -0.04 0.13 -0.04 1.87 2.24 1pmkA1 LYS 58 HB3 0.13 0.03 -0.11 -0.04 1.79 1.79 1pmkA1 LYS 58 HG2 0.09 0.02 0.06 -0.04 1.46 1.58 1pmkA1 LYS 58 HG3 0.14 -0.05 0.10 -0.04 1.46 1.62 1pmkA1 LYS 58 HD2 0.17 -0.02 0.03 -0.04 1.69 1.83 1pmkA1 LYS 58 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.64 1pmkA1 LYS 58 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1pmkA1 LYS 58 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1pmkA1 GLY 60 H 0.37 0.17 0.05 -0.55 8.43 8.47 1pmkA1 GLY 60 HA2 -0.08 0.96 0.55 -0.51 4.01 4.93 1pmkA1 GLY 60 HA3 0.18 -0.05 0.39 -0.51 4.01 4.01 1pmkA1 PRO 61 HA 0.11 0.26 0.29 -0.51 4.44 4.59 1pmkA1 PRO 61 HB2 -0.02 -0.07 -0.08 -0.04 2.28 2.07 1pmkA1 PRO 61 HB3 0.07 0.00 -0.19 -0.04 2.02 1.86 1pmkA1 PRO 61 HG2 -0.45 -0.03 0.05 -0.04 2.03 1.56 1pmkA1 PRO 61 HG3 -0.25 0.15 0.05 -0.04 2.03 1.95 1pmkA1 PRO 61 HD2 -0.42 0.07 0.23 -0.04 3.68 3.52 1pmkA1 PRO 61 HD3 -0.38 0.31 0.25 -0.04 3.65 3.78 1pmkA1 TRP 62 H 0.00 1.28 0.57 -0.55 7.97 9.27 1pmkA1 TRP 62 HA 0.15 0.06 0.65 -0.75 4.62 4.72 1pmkA1 TRP 62 HB2 0.45 -0.09 0.04 -0.04 3.23 3.58 1pmkA1 TRP 62 HB3 0.03 0.04 0.01 -0.04 3.23 3.27 1pmkA1 TRP 62 HD1 -0.09 0.08 0.12 -0.04 7.22 7.29 1pmkA1 TRP 62 HE1 -0.23 -0.19 -0.00 -0.04 10.20 9.74 1pmkA1 TRP 62 HE3 -0.33 0.06 -0.24 -0.04 7.59 7.03 1pmkA1 TRP 62 HZ2 -0.34 -0.03 -0.07 -0.04 7.44 6.95 1pmkA1 TRP 62 HZ3 -2.00 -0.03 -0.24 -0.04 7.13 4.83 1pmkA1 TRP 62 HH2 0.24 -0.03 -0.08 -0.04 7.19 7.28 1pmkA1 CYS 63 H 0.48 0.36 0.21 -0.55 8.50 9.00 1pmkA1 CYS 63 HA -1.24 0.14 0.39 -0.75 4.58 3.11 1pmkA1 CYS 63 HB2 -0.73 0.11 -0.01 -0.04 2.97 2.30 1pmkA1 CYS 63 HB3 -0.36 0.06 -0.37 -0.04 2.97 2.26 1pmkA1 PHE 64 H -0.41 0.29 0.12 -0.55 8.34 7.79 1pmkA1 PHE 64 HA 0.26 -0.02 0.64 -0.75 4.62 4.74 1pmkA1 PHE 64 HB2 -0.22 0.04 0.01 -0.04 3.15 2.94 1pmkA1 PHE 64 HB3 -0.06 0.13 -0.12 -0.04 3.06 2.98 1pmkA1 PHE 64 HD2 0.12 0.11 -0.19 -0.04 7.28 7.29 1pmkA1 PHE 64 HE2 0.39 -0.01 -0.10 -0.04 7.38 7.62 1pmkA1 PHE 64 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.19 1pmkA1 THR 65 H 0.03 0.73 1.13 -0.55 8.28 9.63 1pmkA1 THR 65 HA 0.00 0.09 0.68 -0.75 4.39 4.41 1pmkA1 THR 65 HB -0.01 0.49 -0.06 -0.04 4.32 4.70 1pmkA1 THR 65 HG23 -0.01 -0.07 0.03 -0.04 1.22 1.13 1pmkA1 THR 66 H 0.03 0.35 0.26 -0.55 8.28 8.38 1pmkA1 THR 66 HA 0.10 0.03 0.54 -0.75 4.39 4.30 1pmkA1 THR 66 HB 0.02 0.02 -0.05 -0.04 4.32 4.27 1pmkA1 THR 66 HG23 0.01 0.10 0.11 -0.04 1.22 1.40 1pmkA1 ASP 67 H 0.11 0.07 -0.21 -0.55 8.40 7.81 1pmkA1 ASP 67 HA 0.06 0.22 0.88 -0.75 4.63 5.03 1pmkA1 ASP 67 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 1pmkA1 ASP 67 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 1pmkA1 PRO 68 HA -0.07 0.19 0.32 -0.51 4.44 4.37 1pmkA1 PRO 68 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 1pmkA1 PRO 68 HB3 -0.05 0.09 0.10 -0.04 2.02 2.11 1pmkA1 PRO 68 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1pmkA1 PRO 68 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 1pmkA1 PRO 68 HD2 0.03 0.01 0.25 -0.04 3.68 3.92 1pmkA1 PRO 68 HD3 0.04 0.47 0.28 -0.04 3.65 4.39 1pmkA1 SER 69 H 0.05 -0.01 -0.48 -0.55 8.46 7.48 1pmkA1 SER 69 HA 0.04 0.11 0.47 -0.75 4.49 4.35 1pmkA1 SER 69 HB2 0.02 0.02 0.03 -0.04 3.95 3.97 1pmkA1 SER 69 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 1pmkA1 VAL 70 H 0.10 0.20 -0.41 -0.55 8.24 7.59 1pmkA1 VAL 70 HA -0.00 0.04 0.71 -0.75 4.13 4.12 1pmkA1 VAL 70 HB 0.02 -0.07 0.13 -0.04 2.12 2.15 1pmkA1 VAL 70 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 1pmkA1 VAL 70 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.66 1pmkA1 ARG 71 H 0.07 0.15 0.07 -0.55 8.46 8.20 1pmkA1 ARG 71 HA -0.27 0.13 0.29 -0.75 4.34 3.74 1pmkA1 ARG 71 HB2 0.28 0.04 0.10 -0.04 1.90 2.28 1pmkA1 ARG 71 HB3 0.36 -0.11 0.19 -0.04 1.80 2.21 1pmkA1 ARG 71 HG2 0.79 -0.04 -0.18 -0.04 1.67 2.20 1pmkA1 ARG 71 HG3 0.28 0.03 -0.08 -0.04 1.67 1.86 1pmkA1 ARG 71 HD2 0.31 0.03 -0.03 -0.04 3.22 3.49 1pmkA1 ARG 71 HD3 0.40 -0.03 -0.03 -0.04 3.22 3.52 1pmkA1 TRP 72 H -0.09 0.32 0.18 -0.55 7.97 7.84 1pmkA1 TRP 72 HA -0.16 -0.02 0.82 -0.75 4.62 4.51 1pmkA1 TRP 72 HB2 -0.45 0.55 0.15 -0.04 3.23 3.44 1pmkA1 TRP 72 HB3 -0.85 -0.06 -0.11 -0.04 3.23 2.17 1pmkA1 TRP 72 HD1 -0.14 -0.07 -0.01 -0.04 7.22 6.96 1pmkA1 TRP 72 HE1 -0.24 0.00 -0.05 -0.04 10.20 9.87 1pmkA1 TRP 72 HE3 0.07 0.15 0.03 -0.04 7.59 7.80 1pmkA1 TRP 72 HZ2 -0.39 0.01 -0.03 -0.04 7.44 6.98 1pmkA1 TRP 72 HZ3 -0.51 0.04 -0.13 -0.04 7.13 6.48 1pmkA1 TRP 72 HH2 -1.29 0.01 -0.02 -0.04 7.19 5.85 1pmkA1 GLU 73 H -0.07 0.73 0.29 -0.55 8.60 9.00 1pmkA1 GLU 73 HA -2.00 0.04 0.49 -0.75 4.29 2.07 1pmkA1 GLU 73 HB2 -0.51 0.00 0.15 -0.04 2.09 1.69 1pmkA1 GLU 73 HB3 -0.45 0.03 -0.30 -0.04 1.99 1.24 1pmkA1 GLU 73 HG2 -0.15 -0.03 -0.26 -0.04 2.34 1.86 1pmkA1 GLU 73 HG3 -0.13 0.05 -0.16 -0.04 2.34 2.05 1pmkA1 TYR 74 H -0.36 0.11 0.15 -0.55 8.29 7.63 1pmkA1 TYR 74 HA 0.24 0.21 0.53 -0.75 4.56 4.78 1pmkA1 TYR 74 HB2 -0.09 -0.06 0.12 -0.04 3.06 3.00 1pmkA1 TYR 74 HB3 0.05 0.10 0.05 -0.04 2.98 3.14 1pmkA1 TYR 74 HD2 0.06 0.08 0.00 -0.04 7.15 7.25 1pmkA1 TYR 74 HE2 0.18 -0.00 0.02 -0.04 6.85 7.01 1pmkA1 CYS 75 H 0.30 0.49 0.30 -0.55 8.50 9.04 1pmkA1 CYS 75 HA 0.06 -0.07 0.92 -0.75 4.58 4.74 1pmkA1 CYS 75 HB2 0.12 0.37 0.11 -0.04 2.97 3.53 1pmkA1 CYS 75 HB3 0.05 -0.03 -0.10 -0.04 2.97 2.85 1pmkA1 ASN 76 H 0.03 0.18 -0.10 -0.55 8.53 8.09 1pmkA1 ASN 76 HA 0.04 0.17 0.65 -0.75 4.76 4.87 1pmkA1 ASN 76 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 1pmkA1 ASN 76 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 1pmkA1 ASN 76 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1pmkA1 ASN 76 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1pmkA1 LEU 77 H 0.09 0.39 0.25 -0.55 8.37 8.55 1pmkA1 LEU 77 HA 0.01 0.12 0.91 -0.75 4.35 4.63 1pmkA1 LEU 77 HB2 0.06 0.21 0.00 -0.04 1.64 1.88 1pmkA1 LEU 77 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 1pmkA1 LEU 77 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 1pmkA1 LEU 77 HD13 -0.73 0.01 0.03 -0.04 0.93 0.20 1pmkA1 LEU 77 HD23 -0.13 -0.03 -0.19 -0.04 0.89 0.49 1pmkA1 LYS 78 H -0.01 0.11 0.10 -0.55 8.42 8.08 1pmkA1 LYS 78 HA -0.15 0.03 0.53 -0.75 4.32 3.98 1pmkA1 LYS 78 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1pmkA1 LYS 78 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 1pmkA1 LYS 78 HG2 -0.09 -0.11 0.11 -0.04 1.46 1.34 1pmkA1 LYS 78 HG3 -0.04 -0.07 0.02 -0.04 1.46 1.34 1pmkA1 LYS 78 HD2 -0.01 -0.11 -0.07 -0.04 1.69 1.46 1pmkA1 LYS 78 HD3 -0.04 0.63 0.06 -0.04 1.68 2.29 1pmkA1 LYS 78 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 1pmkA1 LYS 78 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 1pmkA1 LYS 79 H -0.29 0.04 0.17 -0.55 8.42 7.78 1pmkA1 LYS 79 HA -0.42 0.12 0.52 -0.75 4.32 3.79 1pmkA1 LYS 79 HB2 -0.24 -0.08 0.13 -0.04 1.87 1.64 1pmkA1 LYS 79 HB3 -0.08 0.17 0.07 -0.04 1.79 1.91 1pmkA1 LYS 79 HG2 0.04 -0.17 0.12 -0.04 1.46 1.41 1pmkA1 LYS 79 HG3 -1.24 0.07 0.01 -0.04 1.46 0.26 1pmkA1 LYS 79 HD2 -0.24 0.04 0.02 -0.04 1.69 1.47 1pmkA1 LYS 79 HD3 -0.16 -0.03 0.04 -0.04 1.68 1.49 1pmkA1 LYS 79 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1pmkA1 LYS 79 HE3 0.11 -0.08 0.09 -0.04 2.99 3.06 1pmkA1 CYS 80 H 0.10 0.53 0.30 -0.55 8.50 8.88 1pmkA1 CYS 80 HA 0.06 0.10 0.44 -0.75 4.58 4.43 1pmkA1 CYS 80 HB2 0.25 0.02 -0.11 -0.04 2.97 3.09 1pmkA1 CYS 80 HB3 0.26 -0.04 -0.00 -0.04 2.97 3.15