============================================================================= 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 3 0.840 -6.280 10.721 13.762 -99.200 -91.000 HIS 4 0.900 -8.104 14.043 21.074 -99.200 -91.000 TYR 10 0.840 -0.333 9.930 17.486 -99.200 -91.000 TRP 26 1.040 8.760 11.209 10.799 -99.200 -91.000 TRP6 26 1.020 7.281 11.607 9.006 -99.200 -91.000 HIS 32 0.900 9.941 4.884 0.325 -99.200 -91.000 HIS 34 0.900 11.627 12.320 4.300 -99.200 -91.000 TYR 41 0.840 7.312 20.135 6.761 -99.200 -91.000 TYR 50 0.840 8.076 7.537 17.994 -99.200 -91.000 TRP 61 1.040 1.421 12.253 6.319 -99.200 -91.000 TRP6 61 1.020 3.503 12.155 5.182 -99.200 -91.000 PHE 63 1.000 7.858 10.558 3.206 -99.200 -91.000 TRP 71 1.040 2.272 9.071 0.538 -99.200 -91.000 TRP6 71 1.020 0.190 9.397 1.621 -99.200 -91.000 TYR 73 0.840 -3.709 9.242 4.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk4A1 CYS 1 H 0.06 0.17 0.19 -0.55 8.50 8.36 1pk4A1 CYS 1 HA -0.06 0.28 0.87 -0.75 4.58 4.92 1pk4A1 CYS 1 HB2 -0.23 -0.11 0.05 -0.04 2.97 2.64 1pk4A1 CYS 1 HB3 -0.10 0.04 -0.18 -0.04 2.97 2.69 1pk4A1 TYR 2 H -0.34 0.51 0.40 -0.55 8.29 8.31 1pk4A1 TYR 2 HA -0.03 0.20 1.07 -0.75 4.56 5.05 1pk4A1 TYR 2 HB2 -0.00 -0.06 0.07 -0.04 3.06 3.02 1pk4A1 TYR 2 HB3 -0.34 0.05 -0.09 -0.04 2.98 2.56 1pk4A1 TYR 2 HD2 -0.11 -0.03 -0.40 -0.04 7.15 6.56 1pk4A1 TYR 2 HE2 -0.04 0.20 -0.22 -0.04 6.85 6.74 1pk4A1 HIS 3 H 0.19 0.14 0.15 -0.55 8.41 8.35 1pk4A1 HIS 3 HA -0.02 0.24 0.85 -0.75 4.63 4.94 1pk4A1 HIS 3 HB2 0.07 -0.02 0.04 -0.04 3.26 3.32 1pk4A1 HIS 3 HB3 0.03 0.02 0.08 -0.04 3.20 3.29 1pk4A1 HIS 3 HD2 0.08 0.02 0.01 -0.04 6.97 7.03 1pk4A1 HIS 3 HE1 0.00 0.01 -0.05 -0.04 7.75 7.68 1pk4A1 GLY 4 H 0.12 0.19 0.13 -0.55 8.43 8.32 1pk4A1 GLY 4 HA2 0.09 0.08 0.36 -0.51 4.01 4.03 1pk4A1 GLY 4 HA3 0.12 -0.05 0.42 -0.51 4.01 3.99 1pk4A1 ASP 5 H 0.12 0.05 0.22 -0.55 8.40 8.25 1pk4A1 ASP 5 HA 0.15 0.40 0.75 -0.75 4.63 5.17 1pk4A1 ASP 5 HB2 0.07 0.30 0.05 -0.04 2.71 3.09 1pk4A1 ASP 5 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 1pk4A1 GLY 6 H 0.23 0.47 -0.03 -0.55 8.43 8.56 1pk4A1 GLY 6 HA2 0.22 -0.03 0.31 -0.51 4.01 4.00 1pk4A1 GLY 6 HA3 -0.15 0.11 0.29 -0.51 4.01 3.75 1pk4A1 GLN 7 H 0.07 0.05 -0.26 -0.55 8.47 7.79 1pk4A1 GLN 7 HA 0.01 0.16 0.45 -0.75 4.36 4.23 1pk4A1 GLN 7 HB2 0.04 -0.09 0.04 -0.04 2.15 2.09 1pk4A1 GLN 7 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1pk4A1 GLN 7 HG2 0.03 0.22 0.08 -0.04 2.40 2.69 1pk4A1 GLN 7 HG3 0.05 0.00 -0.06 -0.04 2.39 2.34 1pk4A1 GLN 7 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 1pk4A1 GLN 7 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.66 1pk4A1 SER 8 H 0.10 -0.08 -0.31 -0.55 8.46 7.63 1pk4A1 SER 8 HA 0.03 0.28 0.72 -0.75 4.49 4.77 1pk4A1 SER 8 HB2 0.06 0.02 0.09 -0.04 3.95 4.08 1pk4A1 SER 8 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.93 1pk4A1 TYR 9 H 0.18 0.25 -0.46 -0.55 8.29 7.71 1pk4A1 TYR 9 HA 0.06 -0.08 0.50 -0.75 4.56 4.28 1pk4A1 TYR 9 HB2 0.07 -0.17 0.14 -0.04 3.06 3.06 1pk4A1 TYR 9 HB3 -0.02 0.24 0.16 -0.04 2.98 3.31 1pk4A1 TYR 9 HD2 0.03 0.15 -0.01 -0.04 7.15 7.28 1pk4A1 TYR 9 HE2 0.02 0.12 -0.06 -0.04 6.85 6.89 1pk4A1 ARG 10 H -0.37 0.04 0.22 -0.55 8.46 7.80 1pk4A1 ARG 10 HA -0.28 0.33 0.85 -0.75 4.34 4.49 1pk4A1 ARG 10 HB2 -0.14 -0.07 0.12 -0.04 1.90 1.77 1pk4A1 ARG 10 HB3 -0.13 -0.03 0.21 -0.04 1.80 1.81 1pk4A1 ARG 10 HG2 -0.07 0.12 -0.59 -0.04 1.67 1.09 1pk4A1 ARG 10 HG3 -0.06 -0.08 -0.05 -0.04 1.67 1.44 1pk4A1 ARG 10 HD2 -0.06 -0.10 0.03 -0.04 3.22 3.05 1pk4A1 ARG 10 HD3 -0.09 0.20 0.04 -0.04 3.22 3.33 1pk4A1 GLY 11 H -1.98 0.03 -0.05 -0.55 8.43 5.88 1pk4A1 GLY 11 HA2 -0.35 0.04 0.39 -0.51 4.01 3.58 1pk4A1 GLY 11 HA3 -0.55 -0.03 0.36 -0.51 4.01 3.28 1pk4A1 THR 12 H -0.14 0.09 0.17 -0.55 8.28 7.85 1pk4A1 THR 12 HA -1.02 0.19 0.69 -0.75 4.39 3.49 1pk4A1 SER 13 H 0.19 0.01 -0.07 -0.55 8.46 8.04 1pk4A1 SER 13 HA 0.10 0.04 0.43 -0.75 4.49 4.30 1pk4A1 SER 13 HB2 0.18 -0.01 0.04 -0.04 3.95 4.12 1pk4A1 SER 13 HB3 0.09 -0.01 -0.00 -0.04 3.93 3.97 1pk4A1 SER 14 H 0.10 0.08 0.18 -0.55 8.46 8.27 1pk4A1 SER 14 HA 0.13 0.14 0.62 -0.75 4.49 4.62 1pk4A1 SER 14 HB2 0.08 0.07 0.25 -0.04 3.95 4.30 1pk4A1 SER 14 HB3 0.26 0.10 -0.18 -0.04 3.93 4.07 1pk4A1 THR 15 H 0.07 0.16 0.14 -0.55 8.28 8.10 1pk4A1 THR 15 HA 0.03 0.31 0.91 -0.75 4.39 4.89 1pk4A1 THR 15 HB 0.03 0.12 0.02 -0.04 4.32 4.45 1pk4A1 THR 15 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1pk4A1 THR 16 H 0.02 0.59 0.10 -0.55 8.28 8.45 1pk4A1 THR 16 HA 0.06 0.18 0.53 -0.75 4.39 4.41 1pk4A1 THR 16 HB 0.02 0.11 -0.00 -0.04 4.32 4.40 1pk4A1 THR 16 HG23 0.02 0.07 -0.24 -0.04 1.22 1.03 1pk4A1 THR 17 H 0.05 0.60 0.11 -0.55 8.28 8.49 1pk4A1 THR 17 HA 0.03 0.07 0.37 -0.75 4.39 4.11 1pk4A1 THR 17 HB 0.07 0.08 0.08 -0.04 4.32 4.51 1pk4A1 THR 17 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1pk4A1 THR 18 H -0.00 -0.01 -0.39 -0.55 8.28 7.33 1pk4A1 THR 18 HA -0.00 0.25 0.75 -0.75 4.39 4.63 1pk4A1 THR 18 HB -0.02 0.05 0.11 -0.04 4.32 4.42 1pk4A1 THR 18 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.07 1pk4A1 GLY 19 H 0.01 0.48 -0.32 -0.55 8.43 8.06 1pk4A1 GLY 19 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 1pk4A1 GLY 19 HA3 0.01 0.09 0.44 -0.51 4.01 4.04 1pk4A1 LYS 20 H 0.00 -0.08 -0.30 -0.55 8.42 7.49 1pk4A1 LYS 20 HA 0.01 0.12 0.42 -0.75 4.32 4.12 1pk4A1 LYS 20 HB2 -0.00 -0.08 -0.07 -0.04 1.87 1.69 1pk4A1 LYS 20 HB3 0.01 0.01 0.01 -0.04 1.79 1.79 1pk4A1 LYS 20 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.42 1pk4A1 LYS 20 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1pk4A1 LYS 20 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.49 1pk4A1 LYS 20 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1pk4A1 LYS 20 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.85 1pk4A1 LYS 20 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1pk4A1 LYS 21 H 0.01 0.09 0.19 -0.55 8.42 8.15 1pk4A1 LYS 21 HA 0.01 0.21 0.74 -0.75 4.32 4.53 1pk4A1 LYS 21 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1pk4A1 LYS 21 HB3 0.00 -0.10 0.17 -0.04 1.79 1.82 1pk4A1 LYS 21 HG2 -0.01 -0.01 -0.25 -0.04 1.46 1.15 1pk4A1 LYS 21 HG3 -0.00 0.15 0.04 -0.04 1.46 1.61 1pk4A1 LYS 21 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1pk4A1 LYS 21 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 1pk4A1 LYS 21 HE2 -0.00 0.07 0.03 -0.04 2.99 3.04 1pk4A1 LYS 21 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1pk4A1 CYS 22 H -0.01 0.63 0.30 -0.55 8.50 8.88 1pk4A1 CYS 22 HA -0.05 0.05 0.54 -0.75 4.58 4.36 1pk4A1 CYS 22 HB2 -0.06 0.10 0.19 -0.04 2.97 3.17 1pk4A1 CYS 22 HB3 -0.23 0.13 -0.03 -0.04 2.97 2.79 1pk4A1 GLN 23 H -0.09 0.66 0.11 -0.55 8.47 8.60 1pk4A1 GLN 23 HA -0.07 -0.01 0.45 -0.75 4.36 3.98 1pk4A1 GLN 23 HB2 0.06 0.03 -0.43 -0.04 2.15 1.77 1pk4A1 GLN 23 HB3 -0.01 -0.05 -0.22 -0.04 2.02 1.70 1pk4A1 GLN 23 HG2 -0.03 0.19 -0.18 -0.04 2.40 2.34 1pk4A1 GLN 23 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 1pk4A1 GLN 23 HE21 0.09 0.34 -0.19 -0.04 6.97 7.17 1pk4A1 GLN 23 HE22 0.10 0.22 -0.15 -0.04 7.69 7.82 1pk4A1 SER 24 H -0.08 0.06 0.11 -0.55 8.46 8.00 1pk4A1 SER 24 HA -0.19 0.19 0.40 -0.75 4.49 4.14 1pk4A1 SER 24 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 1pk4A1 SER 24 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 1pk4A1 TRP 25 H 0.06 0.48 0.22 -0.55 7.97 8.18 1pk4A1 TRP 25 HA 0.14 0.09 0.41 -0.75 4.62 4.50 1pk4A1 TRP 25 HB2 0.00 -0.02 -0.00 -0.04 3.23 3.17 1pk4A1 TRP 25 HB3 0.06 0.08 0.09 -0.04 3.23 3.42 1pk4A1 TRP 25 HD1 -0.09 0.08 -0.29 -0.04 7.22 6.88 1pk4A1 TRP 25 HE1 -0.10 0.68 -0.01 -0.04 10.20 10.74 1pk4A1 TRP 25 HE3 -0.07 0.11 0.07 -0.04 7.59 7.66 1pk4A1 TRP 25 HZ2 -0.47 0.04 0.19 -0.04 7.44 7.15 1pk4A1 TRP 25 HZ3 -0.66 -0.11 -0.03 -0.04 7.13 6.29 1pk4A1 TRP 25 HH2 -1.91 -0.04 -0.14 -0.04 7.19 5.06 1pk4A1 SER 26 H 0.18 0.04 -0.19 -0.55 8.46 7.94 1pk4A1 SER 26 HA 0.12 0.14 0.53 -0.75 4.49 4.52 1pk4A1 SER 26 HB2 0.05 -0.01 0.11 -0.04 3.95 4.05 1pk4A1 SER 26 HB3 0.09 0.01 0.07 -0.04 3.93 4.06 1pk4A1 SER 27 H 0.08 0.25 -0.39 -0.55 8.46 7.85 1pk4A1 SER 27 HA -0.00 0.05 0.73 -0.75 4.49 4.51 1pk4A1 SER 27 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 1pk4A1 SER 27 HB3 0.01 0.12 0.12 -0.04 3.93 4.14 1pk4A1 MET 28 H -0.03 0.08 0.12 -0.55 8.47 8.09 1pk4A1 MET 28 HA -0.10 0.31 0.86 -0.75 4.52 4.84 1pk4A1 MET 28 HB2 -0.05 -0.03 0.05 -0.04 2.15 2.07 1pk4A1 MET 28 HB3 -0.08 -0.08 0.17 -0.04 2.03 2.01 1pk4A1 MET 28 HG2 -0.09 0.04 -0.09 -0.04 2.63 2.45 1pk4A1 MET 28 HG3 -0.08 -0.03 0.02 -0.04 2.56 2.43 1pk4A1 MET 28 HE3 -0.49 -0.01 -0.28 -0.04 2.10 1.27 1pk4A1 THR 29 H -0.02 0.10 -0.29 -0.55 8.28 7.52 1pk4A1 THR 29 HA -0.08 0.16 0.57 -0.75 4.39 4.29 1pk4A1 THR 29 HB -0.04 -0.04 -0.21 -0.04 4.32 3.99 1pk4A1 THR 29 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1pk4A1 PRO 30 HA -0.15 0.01 0.31 -0.51 4.44 4.11 1pk4A1 PRO 30 HB2 -0.68 0.08 -0.21 -0.04 2.28 1.43 1pk4A1 PRO 30 HB3 -0.21 -0.04 0.04 -0.04 2.02 1.77 1pk4A1 PRO 30 HG2 -0.30 0.16 -0.25 -0.04 2.03 1.61 1pk4A1 PRO 30 HG3 -0.13 0.07 -0.08 -0.04 2.03 1.85 1pk4A1 PRO 30 HD2 -0.06 0.14 0.22 -0.04 3.68 3.94 1pk4A1 PRO 30 HD3 -0.07 0.07 0.20 -0.04 3.65 3.81 1pk4A1 HIS 31 H -0.08 0.20 -0.36 -0.55 8.41 7.63 1pk4A1 HIS 31 HA -0.01 0.18 1.02 -0.75 4.63 5.07 1pk4A1 HIS 31 HB2 -0.08 -0.02 -0.04 -0.04 3.26 3.09 1pk4A1 HIS 31 HB3 -0.03 0.02 -0.03 -0.04 3.20 3.12 1pk4A1 HIS 31 HD2 0.05 -0.02 -0.05 -0.04 6.97 6.91 1pk4A1 HIS 31 HE1 0.05 0.18 -0.14 -0.04 7.75 7.80 1pk4A1 ARG 32 H 0.04 0.06 0.13 -0.55 8.46 8.13 1pk4A1 ARG 32 HA -0.08 0.14 0.57 -0.75 4.34 4.22 1pk4A1 ARG 32 HB2 -0.03 -0.03 -0.06 -0.04 1.90 1.74 1pk4A1 ARG 32 HB3 -0.06 -0.00 0.13 -0.04 1.80 1.83 1pk4A1 ARG 32 HG2 -0.02 0.10 0.05 -0.04 1.67 1.76 1pk4A1 ARG 32 HG3 0.01 -0.04 0.09 -0.04 1.67 1.69 1pk4A1 ARG 32 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1pk4A1 ARG 32 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.14 1pk4A1 HIS 33 H -0.33 0.31 0.21 -0.55 8.41 8.05 1pk4A1 HIS 33 HA -0.05 0.06 0.42 -0.75 4.63 4.30 1pk4A1 HIS 33 HB2 -0.16 -0.15 0.10 -0.04 3.26 3.01 1pk4A1 HIS 33 HB3 -0.81 0.21 -0.31 -0.04 3.20 2.24 1pk4A1 HIS 33 HD2 -0.45 0.21 -0.23 -0.04 6.97 6.45 1pk4A1 HIS 33 HE1 0.31 0.31 -0.08 -0.04 7.75 8.25 1pk4A1 GLN 34 H 0.27 0.15 0.08 -0.55 8.47 8.42 1pk4A1 GLN 34 HA 0.09 0.27 0.97 -0.75 4.36 4.93 1pk4A1 GLN 34 HB2 0.18 0.01 0.05 -0.04 2.15 2.36 1pk4A1 GLN 34 HB3 0.15 0.01 0.19 -0.04 2.02 2.33 1pk4A1 GLN 34 HG2 0.04 0.08 -0.09 -0.04 2.40 2.40 1pk4A1 GLN 34 HG3 0.07 -0.08 -0.28 -0.04 2.39 2.05 1pk4A1 GLN 34 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 1pk4A1 GLN 34 HE22 0.10 -0.02 -0.03 -0.04 7.69 7.71 1pk4A1 LYS 35 H 0.90 0.15 -0.20 -0.55 8.42 8.72 1pk4A1 LYS 35 HA 0.21 0.17 0.67 -0.75 4.32 4.62 1pk4A1 LYS 35 HB2 0.65 0.00 0.10 -0.04 1.87 2.59 1pk4A1 LYS 35 HB3 0.05 0.05 0.13 -0.04 1.79 1.97 1pk4A1 LYS 35 HG2 0.14 -0.01 -0.04 -0.04 1.46 1.50 1pk4A1 LYS 35 HG3 -0.45 0.06 -0.06 -0.04 1.46 0.96 1pk4A1 LYS 35 HD2 0.35 -0.14 -0.23 -0.04 1.69 1.62 1pk4A1 LYS 35 HD3 0.59 0.02 -0.05 -0.04 1.68 2.19 1pk4A1 LYS 35 HE2 0.17 -0.02 -0.07 -0.04 2.99 3.03 1pk4A1 LYS 35 HE3 0.14 0.05 -0.11 -0.04 2.99 3.04 1pk4A1 THR 37 H 0.29 0.27 -0.29 -0.55 8.28 7.99 1pk4A1 THR 37 HA 0.23 0.32 0.70 -0.75 4.39 4.89 1pk4A1 THR 37 HB 0.09 0.04 0.03 -0.04 4.32 4.44 1pk4A1 THR 37 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 1pk4A1 PRO 38 HA 0.01 0.13 0.24 -0.51 4.44 4.32 1pk4A1 PRO 38 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1pk4A1 PRO 38 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1pk4A1 PRO 38 HG2 0.05 -0.02 0.08 -0.04 2.03 2.10 1pk4A1 PRO 38 HG3 0.05 0.40 0.15 -0.04 2.03 2.59 1pk4A1 PRO 38 HD2 0.11 0.08 0.12 -0.04 3.68 3.95 1pk4A1 PRO 38 HD3 0.15 0.23 0.09 -0.04 3.65 4.07 1pk4A1 GLU 39 H 0.06 0.05 -0.46 -0.55 8.60 7.70 1pk4A1 GLU 39 HA 0.01 0.13 0.43 -0.75 4.29 4.10 1pk4A1 ASN 40 H 0.09 0.12 -0.14 -0.55 8.53 8.05 1pk4A1 ASN 40 HA -0.07 0.08 0.54 -0.75 4.76 4.55 1pk4A1 ASN 40 HB2 0.24 -0.00 0.18 -0.04 2.88 3.26 1pk4A1 ASN 40 HB3 -0.13 -0.01 0.11 -0.04 2.79 2.72 1pk4A1 ASN 40 HD21 0.06 -0.05 0.05 -0.04 7.03 7.05 1pk4A1 ASN 40 HD22 0.14 0.12 0.11 -0.04 7.74 8.07 1pk4A1 TYR 41 H 0.16 0.46 -0.24 -0.55 8.29 8.12 1pk4A1 TYR 41 HA -0.03 0.19 0.80 -0.75 4.56 4.76 1pk4A1 TYR 41 HB2 -0.11 0.02 -0.02 -0.04 3.06 2.91 1pk4A1 TYR 41 HB3 -0.10 -0.08 0.11 -0.04 2.98 2.86 1pk4A1 TYR 41 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 1pk4A1 TYR 41 HE2 0.05 0.10 -0.07 -0.04 6.85 6.89 1pk4A1 PRO 42 HA -0.00 0.20 0.45 -0.51 4.44 4.58 1pk4A1 PRO 42 HB2 -0.01 -0.02 -0.09 -0.04 2.28 2.11 1pk4A1 PRO 42 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1pk4A1 PRO 42 HG2 -0.04 -0.02 0.03 -0.04 2.03 1.96 1pk4A1 PRO 42 HG3 -0.03 0.11 0.04 -0.04 2.03 2.10 1pk4A1 PRO 42 HD2 -0.08 0.10 0.03 -0.04 3.68 3.69 1pk4A1 PRO 42 HD3 -0.06 0.23 -0.57 -0.04 3.65 3.21 1pk4A1 ASN 43 H 0.01 0.11 -0.29 -0.55 8.53 7.81 1pk4A1 ASN 43 HA -0.01 0.20 0.82 -0.75 4.76 5.01 1pk4A1 ASN 43 HB2 0.00 0.03 -0.02 -0.04 2.88 2.86 1pk4A1 ASN 43 HB3 -0.01 0.02 0.13 -0.04 2.79 2.89 1pk4A1 ASN 43 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1pk4A1 ASN 43 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.71 1pk4A1 ALA 44 H -0.02 0.41 -0.18 -0.55 8.40 8.06 1pk4A1 ALA 44 HA -0.07 0.21 0.51 -0.75 4.34 4.24 1pk4A1 ALA 44 HB3 -0.18 -0.00 0.03 -0.04 1.41 1.21 1pk4A1 GLY 45 H -0.07 0.11 -0.36 -0.55 8.43 7.56 1pk4A1 GLY 45 HA2 -0.05 0.00 0.19 -0.51 4.01 3.64 1pk4A1 GLY 45 HA3 -0.07 0.14 0.40 -0.51 4.01 3.97 1pk4A1 LEU 46 H -0.19 0.05 -0.19 -0.55 8.37 7.49 1pk4A1 LEU 46 HA -0.56 0.19 0.44 -0.75 4.35 3.67 1pk4A1 LEU 46 HB2 -0.23 -0.06 0.03 -0.04 1.64 1.34 1pk4A1 LEU 46 HB3 -0.26 -0.03 0.05 -0.04 1.64 1.35 1pk4A1 LEU 46 HG -1.59 0.07 -0.06 -0.04 1.64 0.02 1pk4A1 LEU 46 HD13 -1.13 0.01 -0.20 -0.04 0.93 -0.43 1pk4A1 LEU 46 HD23 -0.37 -0.02 -0.34 -0.04 0.89 0.12 1pk4A1 THR 47 H 0.05 0.48 0.27 -0.55 8.28 8.53 1pk4A1 THR 47 HA 0.05 0.08 0.86 -0.75 4.39 4.63 1pk4A1 THR 47 HB 0.04 -0.07 0.06 -0.04 4.32 4.30 1pk4A1 THR 47 HG23 0.03 0.09 -0.32 -0.04 1.22 0.98 1pk4A1 MET 48 H -0.04 0.08 0.16 -0.55 8.47 8.12 1pk4A1 MET 48 HA -0.12 0.00 0.37 -0.75 4.52 4.02 1pk4A1 MET 48 HB2 -1.28 0.11 0.12 -0.04 2.15 1.06 1pk4A1 MET 48 HB3 -0.40 0.02 0.19 -0.04 2.03 1.80 1pk4A1 MET 48 HG2 -0.17 -0.11 -0.08 -0.04 2.63 2.23 1pk4A1 MET 48 HG3 -0.28 0.08 -0.04 -0.04 2.56 2.28 1pk4A1 MET 48 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1pk4A1 ASN 49 H -0.46 0.12 0.13 -0.55 8.53 7.77 1pk4A1 ASN 49 HA -0.30 0.18 0.80 -0.75 4.76 4.68 1pk4A1 ASN 49 HB2 -0.18 0.13 -0.38 -0.04 2.88 2.41 1pk4A1 ASN 49 HB3 -0.14 -0.16 -0.29 -0.04 2.79 2.15 1pk4A1 ASN 49 HD21 0.00 -0.11 0.05 -0.04 7.03 6.94 1pk4A1 ASN 49 HD22 -0.05 0.67 0.14 -0.04 7.74 8.45 1pk4A1 TYR 50 H -0.15 0.29 0.05 -0.55 8.29 7.92 1pk4A1 TYR 50 HA 0.11 0.17 0.61 -0.75 4.56 4.70 1pk4A1 TYR 50 HB2 0.16 0.02 0.06 -0.04 3.06 3.25 1pk4A1 TYR 50 HB3 0.12 0.16 -0.00 -0.04 2.98 3.22 1pk4A1 TYR 50 HD2 0.05 0.09 -0.08 -0.04 7.15 7.17 1pk4A1 TYR 50 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.77 1pk4A1 CYS 51 H 0.29 0.52 0.15 -0.55 8.50 8.91 1pk4A1 CYS 51 HA 0.18 0.10 0.35 -0.75 4.58 4.46 1pk4A1 CYS 51 HB2 0.23 -0.04 -0.04 -0.04 2.97 3.08 1pk4A1 CYS 51 HB3 0.07 -0.08 -0.22 -0.04 2.97 2.70 1pk4A1 ARG 52 H 0.09 0.53 0.38 -0.55 8.46 8.91 1pk4A1 ARG 52 HA 0.01 0.24 0.74 -0.75 4.34 4.58 1pk4A1 ARG 52 HB2 -0.72 -0.09 -0.05 -0.04 1.90 1.00 1pk4A1 ARG 52 HB3 -0.35 -0.03 0.09 -0.04 1.80 1.47 1pk4A1 ARG 52 HG2 0.14 0.08 -0.71 -0.04 1.67 1.13 1pk4A1 ARG 52 HG3 -0.32 -0.09 -0.23 -0.04 1.67 1.00 1pk4A1 ARG 52 HD2 -0.11 0.14 0.10 -0.04 3.22 3.30 1pk4A1 ARG 52 HD3 0.04 0.10 0.13 -0.04 3.22 3.44 1pk4A1 ASN 53 H -0.21 0.32 -0.02 -0.55 8.53 8.08 1pk4A1 ASN 53 HA -0.16 0.10 0.77 -0.75 4.76 4.72 1pk4A1 ASN 53 HB2 -0.01 0.03 -0.52 -0.04 2.88 2.34 1pk4A1 ASN 53 HB3 -0.01 0.01 -0.07 -0.04 2.79 2.68 1pk4A1 ASN 53 HD21 0.10 0.33 -0.19 -0.04 7.03 7.23 1pk4A1 ASN 53 HD22 0.04 0.22 -0.26 -0.04 7.74 7.71 1pk4A1 PRO 54 HA -0.20 0.15 0.45 -0.51 4.44 4.34 1pk4A1 PRO 54 HB2 -1.02 0.04 -0.15 -0.04 2.28 1.11 1pk4A1 PRO 54 HB3 -0.70 0.05 0.02 -0.04 2.02 1.35 1pk4A1 PRO 54 HG2 -0.42 0.00 -0.02 -0.04 2.03 1.56 1pk4A1 PRO 54 HG3 -1.13 0.12 -0.04 -0.04 2.03 0.95 1pk4A1 PRO 54 HD2 -0.59 0.10 0.02 -0.04 3.68 3.17 1pk4A1 PRO 54 HD3 -0.90 0.17 -0.30 -0.04 3.65 2.58 1pk4A1 ASP 55 H 0.12 0.10 -0.22 -0.55 8.40 7.85 1pk4A1 ASP 55 HA 0.14 0.22 0.65 -0.75 4.63 4.88 1pk4A1 ASP 55 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 1pk4A1 ASP 55 HB3 0.07 0.01 -0.05 -0.04 2.70 2.69 1pk4A1 ALA 56 H 0.07 0.27 -0.56 -0.55 8.40 7.63 1pk4A1 ALA 56 HA 0.06 0.08 0.24 -0.75 4.34 3.97 1pk4A1 ALA 56 HB3 0.05 0.04 -0.06 -0.04 1.41 1.39 1pk4A1 ASP 57 H 0.14 -0.05 -0.24 -0.55 8.40 7.71 1pk4A1 ASP 57 HA 0.03 0.19 0.66 -0.75 4.63 4.76 1pk4A1 ASP 57 HB2 -0.08 -0.00 -0.06 -0.04 2.71 2.53 1pk4A1 ASP 57 HB3 0.10 0.07 0.03 -0.04 2.70 2.86 1pk4A1 LYS 58 H 0.08 0.08 0.11 -0.55 8.42 8.14 1pk4A1 LYS 58 HA 0.04 0.09 0.47 -0.75 4.32 4.17 1pk4A1 LYS 58 HB2 -0.03 0.01 0.11 -0.04 1.87 1.93 1pk4A1 LYS 58 HB3 0.00 -0.02 0.11 -0.04 1.79 1.83 1pk4A1 LYS 58 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 1pk4A1 LYS 58 HG3 -0.23 0.07 -0.05 -0.04 1.46 1.21 1pk4A1 LYS 58 HD2 -0.19 0.03 -0.04 -0.04 1.69 1.44 1pk4A1 LYS 58 HD3 -0.11 -0.02 0.01 -0.04 1.68 1.53 1pk4A1 LYS 58 HE2 -0.42 -0.02 -0.01 -0.04 2.99 2.50 1pk4A1 LYS 58 HE3 -1.12 0.02 -0.04 -0.04 2.99 1.81 1pk4A1 GLY 60 H 0.17 0.19 -0.18 -0.55 8.43 8.06 1pk4A1 GLY 60 HA2 -0.20 0.26 0.27 -0.51 4.01 3.83 1pk4A1 GLY 60 HA3 -0.16 0.00 0.21 -0.51 4.01 3.54 1pk4A1 PRO 61 HA 0.01 0.26 0.19 -0.51 4.44 4.38 1pk4A1 PRO 61 HB2 -0.13 -0.04 -0.17 -0.04 2.28 1.91 1pk4A1 PRO 61 HB3 -0.05 0.10 -0.25 -0.04 2.02 1.78 1pk4A1 PRO 61 HG2 -0.67 -0.02 -0.07 -0.04 2.03 1.23 1pk4A1 PRO 61 HG3 -0.35 0.11 -0.00 -0.04 2.03 1.75 1pk4A1 PRO 61 HD2 -1.25 0.09 0.04 -0.04 3.68 2.53 1pk4A1 PRO 61 HD3 -0.81 0.20 -0.05 -0.04 3.65 2.96 1pk4A1 TRP 62 H -0.15 0.79 0.43 -0.55 7.97 8.48 1pk4A1 TRP 62 HA 0.10 0.00 0.64 -0.75 4.62 4.61 1pk4A1 TRP 62 HB2 0.08 0.03 -0.01 -0.04 3.23 3.29 1pk4A1 TRP 62 HB3 0.07 0.01 -0.14 -0.04 3.23 3.14 1pk4A1 TRP 62 HD1 -0.01 0.24 0.03 -0.04 7.22 7.44 1pk4A1 TRP 62 HE1 -0.20 -0.23 -0.04 -0.04 10.20 9.69 1pk4A1 TRP 62 HE3 -0.25 0.08 -0.27 -0.04 7.59 7.11 1pk4A1 TRP 62 HZ2 -0.30 -0.08 -0.07 -0.04 7.44 6.95 1pk4A1 TRP 62 HZ3 -1.96 0.01 -0.22 -0.04 7.13 4.92 1pk4A1 TRP 62 HH2 -0.43 -0.02 -0.09 -0.04 7.19 6.61 1pk4A1 CYS 63 H 0.39 0.54 0.25 -0.55 8.50 9.14 1pk4A1 CYS 63 HA -0.69 0.09 0.39 -0.75 4.58 3.61 1pk4A1 CYS 63 HB2 -0.54 0.16 0.10 -0.04 2.97 2.65 1pk4A1 CYS 63 HB3 -0.17 0.07 -0.07 -0.04 2.97 2.77 1pk4A1 PHE 64 H -0.61 0.19 0.13 -0.55 8.34 7.49 1pk4A1 PHE 64 HA 0.12 0.23 0.78 -0.75 4.62 5.00 1pk4A1 PHE 64 HB2 -0.32 0.02 0.05 -0.04 3.15 2.86 1pk4A1 PHE 64 HB3 0.03 0.12 0.09 -0.04 3.06 3.25 1pk4A1 PHE 64 HD2 -0.33 0.14 -0.04 -0.04 7.28 7.01 1pk4A1 PHE 64 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.26 1pk4A1 PHE 64 HZ 0.23 -0.08 -0.05 -0.04 7.32 7.38 1pk4A1 THR 65 H 0.13 0.58 0.21 -0.55 8.28 8.66 1pk4A1 THR 65 HA 0.04 0.13 0.71 -0.75 4.39 4.52 1pk4A1 THR 65 HB 0.03 0.35 -0.06 -0.04 4.32 4.60 1pk4A1 THR 65 HG23 0.09 0.03 -0.05 -0.04 1.22 1.25 1pk4A1 THR 66 H 0.03 0.57 0.20 -0.55 8.28 8.54 1pk4A1 THR 66 HA 0.04 0.17 0.61 -0.75 4.39 4.45 1pk4A1 THR 66 HB -0.00 -0.04 0.13 -0.04 4.32 4.36 1pk4A1 THR 66 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.92 1pk4A1 ASP 67 H 0.10 0.08 -0.41 -0.55 8.40 7.62 1pk4A1 ASP 67 HA 0.03 0.16 0.71 -0.75 4.63 4.77 1pk4A1 ASP 67 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 1pk4A1 ASP 67 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 1pk4A1 PRO 68 HA -0.09 0.16 0.24 -0.51 4.44 4.24 1pk4A1 PRO 68 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1pk4A1 PRO 68 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1pk4A1 PRO 68 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1pk4A1 PRO 68 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 1pk4A1 PRO 68 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 1pk4A1 PRO 68 HD3 -0.01 0.34 0.28 -0.04 3.65 4.22 1pk4A1 SER 69 H 0.05 0.04 -0.32 -0.55 8.46 7.69 1pk4A1 SER 69 HA 0.06 0.15 0.46 -0.75 4.49 4.41 1pk4A1 SER 69 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 1pk4A1 SER 69 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1pk4A1 VAL 70 H 0.12 0.45 -0.39 -0.55 8.24 7.87 1pk4A1 VAL 70 HA -0.07 0.05 0.76 -0.75 4.13 4.12 1pk4A1 VAL 70 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1pk4A1 VAL 70 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 1pk4A1 VAL 70 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 1pk4A1 ARG 71 H -0.10 0.15 0.08 -0.55 8.46 8.03 1pk4A1 ARG 71 HA -1.10 0.14 0.37 -0.75 4.34 3.00 1pk4A1 ARG 71 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 1pk4A1 ARG 71 HB3 0.07 -0.03 0.16 -0.04 1.80 1.95 1pk4A1 ARG 71 HG2 0.49 -0.02 -0.19 -0.04 1.67 1.91 1pk4A1 ARG 71 HG3 0.07 0.04 0.02 -0.04 1.67 1.75 1pk4A1 ARG 71 HD2 0.15 0.01 0.02 -0.04 3.22 3.36 1pk4A1 ARG 71 HD3 0.29 -0.03 -0.00 -0.04 3.22 3.44 1pk4A1 TRP 72 H -0.32 0.21 0.04 -0.55 7.97 7.35 1pk4A1 TRP 72 HA -0.08 0.16 0.80 -0.75 4.62 4.74 1pk4A1 TRP 72 HB2 -0.18 0.09 -0.08 -0.04 3.23 3.02 1pk4A1 TRP 72 HB3 -0.21 0.02 -0.32 -0.04 3.23 2.68 1pk4A1 TRP 72 HD1 -0.13 -0.03 -0.07 -0.04 7.22 6.96 1pk4A1 TRP 72 HE1 -0.22 0.00 -0.03 -0.04 10.20 9.92 1pk4A1 TRP 72 HE3 -0.37 0.12 -0.29 -0.04 7.59 7.01 1pk4A1 TRP 72 HZ2 -0.30 0.00 -0.04 -0.04 7.44 7.06 1pk4A1 TRP 72 HZ3 -1.79 0.00 -0.21 -0.04 7.13 5.08 1pk4A1 TRP 72 HH2 -0.66 -0.00 -0.06 -0.04 7.19 6.42 1pk4A1 GLU 73 H 0.14 0.62 0.28 -0.55 8.60 9.08 1pk4A1 GLU 73 HA -0.88 0.13 0.59 -0.75 4.29 3.37 1pk4A1 GLU 73 HB2 -0.07 -0.04 -0.08 -0.04 2.09 1.87 1pk4A1 GLU 73 HB3 -0.12 -0.03 0.11 -0.04 1.99 1.90 1pk4A1 GLU 73 HG2 -0.35 0.06 0.06 -0.04 2.34 2.07 1pk4A1 GLU 73 HG3 -0.27 -0.00 -0.56 -0.04 2.34 1.47 1pk4A1 TYR 74 H -0.06 0.09 0.16 -0.55 8.29 7.92 1pk4A1 TYR 74 HA 0.35 0.16 0.59 -0.75 4.56 4.90 1pk4A1 TYR 74 HB2 0.07 -0.07 0.08 -0.04 3.06 3.10 1pk4A1 TYR 74 HB3 0.12 0.18 0.11 -0.04 2.98 3.35 1pk4A1 TYR 74 HD2 0.14 0.13 -0.07 -0.04 7.15 7.31 1pk4A1 TYR 74 HE2 0.09 -0.02 -0.02 -0.04 6.85 6.86 1pk4A1 CYS 75 H 0.27 0.62 0.18 -0.55 8.50 9.02 1pk4A1 CYS 75 HA 0.10 0.02 0.61 -0.75 4.58 4.56 1pk4A1 CYS 75 HB2 0.06 0.07 -0.21 -0.04 2.97 2.85 1pk4A1 CYS 75 HB3 0.05 0.04 -0.21 -0.04 2.97 2.80 1pk4A1 ASN 76 H 0.06 0.71 0.15 -0.55 8.53 8.89 1pk4A1 ASN 76 HA 0.05 0.05 0.46 -0.75 4.76 4.57 1pk4A1 ASN 76 HB2 0.03 0.11 -0.34 -0.04 2.88 2.64 1pk4A1 ASN 76 HB3 0.04 0.03 0.07 -0.04 2.79 2.89 1pk4A1 ASN 76 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 1pk4A1 ASN 76 HD22 0.03 -0.03 0.00 -0.04 7.74 7.70 1pk4A1 LEU 77 H 0.07 0.48 0.12 -0.55 8.37 8.49 1pk4A1 LEU 77 HA 0.02 0.14 0.66 -0.75 4.35 4.41 1pk4A1 LEU 77 HB2 0.00 -0.03 -0.28 -0.04 1.64 1.30 1pk4A1 LEU 77 HB3 0.17 0.02 -0.19 -0.04 1.64 1.60 1pk4A1 LEU 77 HG -0.10 -0.02 -0.25 -0.04 1.64 1.23 1pk4A1 LEU 77 HD13 -0.79 -0.02 -0.18 -0.04 0.93 -0.11 1pk4A1 LEU 77 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 1pk4A1 LYS 78 H -0.02 0.30 0.22 -0.55 8.42 8.37 1pk4A1 LYS 79 H -0.23 0.16 0.15 -0.55 8.42 7.94 1pk4A1 LYS 79 HA -1.19 0.12 0.63 -0.75 4.32 3.13 1pk4A1 CYS 80 H -0.43 0.22 0.13 -0.55 8.50 7.87 1pk4A1 CYS 80 HA -0.17 0.05 0.04 -0.75 4.58 3.75 1pk4A1 CYS 80 HB2 -0.42 -0.01 -0.13 -0.04 2.97 2.37 1pk4A1 CYS 80 HB3 -0.16 0.01 -0.04 -0.04 2.97 2.75