============================================================================= 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 4 0.840 16.774 4.040 6.684 -99.200 -91.000 HIS 5 0.900 23.710 1.431 10.029 -99.200 -91.000 TYR 11 0.840 14.173 1.396 12.972 -99.200 -91.000 TRP 27 1.040 3.923 -3.064 11.449 -99.200 -91.000 TRP6 27 1.020 4.200 -2.732 9.128 -99.200 -91.000 HIS 33 0.900 -4.879 2.864 5.072 -99.200 -91.000 HIS 35 0.900 -1.681 -4.782 6.962 -99.200 -91.000 TYR 42 0.840 5.271 -10.352 4.842 -99.200 -91.000 TYR 51 0.840 7.555 -0.208 17.915 -99.200 -91.000 TRP 62 1.040 7.351 -0.191 3.998 -99.200 -91.000 TRP6 62 1.020 5.131 -0.994 4.106 -99.200 -91.000 PHE 64 1.000 0.111 -1.529 5.030 -99.200 -91.000 TRP 72 1.040 2.818 2.617 0.455 -99.200 -91.000 TRP6 72 1.020 5.131 3.105 0.672 -99.200 -91.000 TYR 74 0.840 9.707 4.730 0.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pk4A1 GLN -1 HA 0.02 -0.09 0.18 -0.75 4.36 3.71 2pk4A1 GLN -1 HB2 0.02 -0.00 0.00 -0.04 2.15 2.13 2pk4A1 GLN -1 HB3 -0.00 -0.05 -0.07 -0.04 2.02 1.86 2pk4A1 GLN -1 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2pk4A1 GLN -1 HG3 0.01 0.01 0.00 -0.04 2.39 2.37 2pk4A1 GLN -1 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 2pk4A1 GLN -1 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 2pk4A1 ASP 0 H 0.03 0.16 -0.01 -0.55 8.40 8.03 2pk4A1 ASP 0 HA 0.16 0.17 0.86 -0.75 4.63 5.06 2pk4A1 ASP 0 HB2 0.07 0.03 0.04 -0.04 2.71 2.81 2pk4A1 ASP 0 HB3 0.07 -0.01 0.24 -0.04 2.70 2.96 2pk4A1 CYS 1 H 0.09 0.33 -0.03 -0.55 8.50 8.33 2pk4A1 CYS 1 HA -0.06 0.02 0.69 -0.75 4.58 4.46 2pk4A1 CYS 1 HB2 -0.26 0.13 0.06 -0.04 2.97 2.86 2pk4A1 CYS 1 HB3 -0.12 -0.12 0.07 -0.04 2.97 2.75 2pk4A1 TYR 2 H -0.55 0.52 0.26 -0.55 8.29 7.97 2pk4A1 TYR 2 HA 0.01 0.11 0.53 -0.75 4.56 4.46 2pk4A1 TYR 2 HB2 0.01 -0.17 0.10 -0.04 3.06 2.96 2pk4A1 TYR 2 HB3 -0.19 0.09 -0.21 -0.04 2.98 2.63 2pk4A1 TYR 2 HD2 -0.11 -0.14 -0.42 -0.04 7.15 6.44 2pk4A1 TYR 2 HE2 -0.06 0.26 -0.35 -0.04 6.85 6.66 2pk4A1 HIS 3 H 0.31 0.02 0.06 -0.55 8.41 8.25 2pk4A1 HIS 3 HA -0.03 0.46 1.16 -0.75 4.63 5.46 2pk4A1 HIS 3 HB2 0.06 -0.08 0.18 -0.04 3.26 3.39 2pk4A1 HIS 3 HB3 0.03 0.05 0.07 -0.04 3.20 3.31 2pk4A1 HIS 3 HD2 0.07 -0.04 -0.12 -0.04 6.97 6.83 2pk4A1 HIS 3 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2pk4A1 GLY 4 H 0.04 0.29 0.01 -0.55 8.43 8.23 2pk4A1 GLY 4 HA2 0.09 0.05 0.43 -0.51 4.01 4.07 2pk4A1 GLY 4 HA3 0.11 0.12 0.79 -0.51 4.01 4.53 2pk4A1 ASP 5 H 0.13 0.17 0.06 -0.55 8.40 8.21 2pk4A1 ASP 5 HA 0.09 0.68 1.12 -0.75 4.63 5.76 2pk4A1 ASP 5 HB2 0.05 0.20 0.07 -0.04 2.71 2.98 2pk4A1 ASP 5 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 2pk4A1 GLY 6 H 0.21 0.06 -0.23 -0.55 8.43 7.92 2pk4A1 GLY 6 HA2 0.20 -0.13 0.27 -0.51 4.01 3.83 2pk4A1 GLY 6 HA3 -0.22 0.18 0.24 -0.51 4.01 3.70 2pk4A1 GLN 7 H 0.06 0.09 -0.32 -0.55 8.47 7.75 2pk4A1 GLN 7 HA 0.01 0.13 0.43 -0.75 4.36 4.17 2pk4A1 GLN 7 HB2 0.03 -0.05 -0.05 -0.04 2.15 2.05 2pk4A1 GLN 7 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 2pk4A1 GLN 7 HG2 0.03 0.05 -0.06 -0.04 2.40 2.38 2pk4A1 GLN 7 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.28 2pk4A1 GLN 7 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 2pk4A1 GLN 7 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 2pk4A1 SER 8 H 0.10 -0.17 -0.27 -0.55 8.46 7.57 2pk4A1 SER 8 HA 0.04 0.16 0.34 -0.75 4.49 4.28 2pk4A1 SER 8 HB2 0.11 0.04 -0.08 -0.04 3.95 3.98 2pk4A1 SER 8 HB3 0.06 0.05 0.06 -0.04 3.93 4.06 2pk4A1 TYR 9 H 0.21 0.03 -0.47 -0.55 8.29 7.50 2pk4A1 TYR 9 HA 0.04 -0.06 0.43 -0.75 4.56 4.23 2pk4A1 TYR 9 HB2 0.10 -0.16 0.11 -0.04 3.06 3.07 2pk4A1 TYR 9 HB3 0.00 0.27 0.06 -0.04 2.98 3.27 2pk4A1 TYR 9 HD2 0.04 0.20 -0.03 -0.04 7.15 7.31 2pk4A1 TYR 9 HE2 0.04 0.12 -0.01 -0.04 6.85 6.95 2pk4A1 ARG 10 H -0.84 -0.14 0.27 -0.55 8.46 7.19 2pk4A1 ARG 10 HA -0.30 0.24 0.70 -0.75 4.34 4.24 2pk4A1 ARG 10 HB2 -0.19 -0.07 0.03 -0.04 1.90 1.63 2pk4A1 ARG 10 HB3 -0.17 -0.05 0.15 -0.04 1.80 1.69 2pk4A1 ARG 10 HG2 -0.08 0.18 -0.85 -0.04 1.67 0.87 2pk4A1 ARG 10 HG3 -0.07 -0.08 -0.07 -0.04 1.67 1.40 2pk4A1 ARG 10 HD2 -0.08 -0.15 0.07 -0.04 3.22 3.01 2pk4A1 ARG 10 HD3 -0.10 0.12 0.24 -0.04 3.22 3.44 2pk4A1 GLY 11 H -2.17 -0.15 0.20 -0.55 8.43 5.77 2pk4A1 GLY 11 HA2 -0.35 0.09 0.51 -0.51 4.01 3.74 2pk4A1 GLY 11 HA3 -0.43 -0.04 0.38 -0.51 4.01 3.41 2pk4A1 THR 12 H -0.12 0.11 0.06 -0.55 8.28 7.78 2pk4A1 THR 12 HA -0.72 0.27 0.78 -0.75 4.39 3.97 2pk4A1 THR 12 HB -0.24 -0.02 0.12 -0.04 4.32 4.13 2pk4A1 THR 12 HG23 -0.79 0.02 -0.09 -0.04 1.22 0.33 2pk4A1 SER 13 H 0.25 0.17 -0.27 -0.55 8.46 8.06 2pk4A1 SER 13 HA 0.13 0.06 0.60 -0.75 4.49 4.53 2pk4A1 SER 13 HB2 0.26 -0.03 0.05 -0.04 3.95 4.19 2pk4A1 SER 13 HB3 0.15 0.01 0.05 -0.04 3.93 4.10 2pk4A1 SER 14 H 0.13 0.16 0.07 -0.55 8.46 8.27 2pk4A1 SER 14 HA 0.15 0.17 0.80 -0.75 4.49 4.86 2pk4A1 SER 14 HB2 0.07 0.24 0.10 -0.04 3.95 4.31 2pk4A1 SER 14 HB3 0.28 -0.01 -0.33 -0.04 3.93 3.83 2pk4A1 THR 15 H 0.09 0.11 -0.01 -0.55 8.28 7.92 2pk4A1 THR 15 HA 0.04 0.33 0.93 -0.75 4.39 4.93 2pk4A1 THR 15 HB 0.04 0.06 -0.14 -0.04 4.32 4.23 2pk4A1 THR 15 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.04 2pk4A1 THR 16 H 0.04 0.83 0.17 -0.55 8.28 8.78 2pk4A1 THR 16 HA 0.07 0.23 0.46 -0.75 4.39 4.39 2pk4A1 THR 16 HB 0.02 0.23 0.19 -0.04 4.32 4.72 2pk4A1 THR 16 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 2pk4A1 THR 17 H 0.05 0.46 0.14 -0.55 8.28 8.38 2pk4A1 THR 17 HA 0.04 0.12 0.28 -0.75 4.39 4.08 2pk4A1 THR 17 HB 0.10 0.22 -0.20 -0.04 4.32 4.40 2pk4A1 THR 17 HG23 -0.00 -0.03 0.02 -0.04 1.22 1.17 2pk4A1 THR 18 H 0.00 -0.01 -0.24 -0.55 8.28 7.49 2pk4A1 THR 18 HA -0.01 0.20 0.45 -0.75 4.39 4.28 2pk4A1 GLY 19 H 0.01 0.32 -0.71 -0.55 8.43 7.51 2pk4A1 GLY 19 HA2 0.02 0.09 0.17 -0.51 4.01 3.78 2pk4A1 GLY 19 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 2pk4A1 LYS 20 H 0.01 -0.08 -0.16 -0.55 8.42 7.63 2pk4A1 LYS 20 HA 0.01 0.22 0.83 -0.75 4.32 4.63 2pk4A1 LYS 20 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.75 2pk4A1 LYS 20 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 2pk4A1 LYS 20 HG2 0.00 0.10 -0.17 -0.04 1.46 1.35 2pk4A1 LYS 20 HG3 -0.00 -0.14 -0.20 -0.04 1.46 1.08 2pk4A1 LYS 20 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.55 2pk4A1 LYS 20 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2pk4A1 LYS 20 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2pk4A1 LYS 20 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.91 2pk4A1 LYS 21 H 0.01 0.11 0.14 -0.55 8.42 8.14 2pk4A1 LYS 21 HA 0.02 0.13 0.49 -0.75 4.32 4.21 2pk4A1 LYS 21 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2pk4A1 LYS 21 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 2pk4A1 LYS 21 HG2 -0.01 0.21 0.00 -0.04 1.46 1.62 2pk4A1 LYS 21 HG3 0.01 0.03 0.17 -0.04 1.46 1.62 2pk4A1 LYS 21 HD2 0.01 -0.04 0.05 -0.04 1.69 1.66 2pk4A1 LYS 21 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2pk4A1 LYS 21 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2pk4A1 LYS 21 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 2pk4A1 CYS 22 H -0.00 0.44 0.33 -0.55 8.50 8.72 2pk4A1 CYS 22 HA -0.03 0.10 0.66 -0.75 4.58 4.56 2pk4A1 CYS 22 HB2 -0.04 0.11 0.22 -0.04 2.97 3.22 2pk4A1 CYS 22 HB3 -0.18 0.12 -0.09 -0.04 2.97 2.78 2pk4A1 GLN 23 H -0.05 0.88 0.04 -0.55 8.47 8.79 2pk4A1 GLN 23 HA -0.04 0.01 0.41 -0.75 4.36 3.99 2pk4A1 GLN 23 HB2 0.12 -0.06 -0.50 -0.04 2.15 1.66 2pk4A1 GLN 23 HB3 -0.04 -0.01 -0.32 -0.04 2.02 1.61 2pk4A1 GLN 23 HG2 -0.02 0.18 -0.21 -0.04 2.40 2.31 2pk4A1 GLN 23 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 2pk4A1 GLN 23 HE21 0.03 0.41 -0.22 -0.04 6.97 7.15 2pk4A1 GLN 23 HE22 0.06 0.32 -0.27 -0.04 7.69 7.76 2pk4A1 SER 24 H -0.09 0.07 0.11 -0.55 8.46 8.00 2pk4A1 SER 24 HA -0.20 0.11 0.31 -0.75 4.49 3.96 2pk4A1 SER 24 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 2pk4A1 SER 24 HB3 -0.00 -0.04 -0.11 -0.04 3.93 3.74 2pk4A1 TRP 25 H -0.07 0.54 0.24 -0.55 7.97 8.13 2pk4A1 TRP 25 HA 0.06 0.06 0.25 -0.75 4.62 4.23 2pk4A1 TRP 25 HB2 -0.01 0.01 -0.08 -0.04 3.23 3.11 2pk4A1 TRP 25 HB3 0.02 0.05 -0.02 -0.04 3.23 3.24 2pk4A1 TRP 25 HD1 -0.09 0.38 -0.25 -0.04 7.22 7.22 2pk4A1 TRP 25 HE1 -0.10 0.67 0.02 -0.04 10.20 10.75 2pk4A1 TRP 25 HE3 -0.11 0.19 0.11 -0.04 7.59 7.73 2pk4A1 TRP 25 HZ2 -0.49 0.13 0.17 -0.04 7.44 7.20 2pk4A1 TRP 25 HZ3 -0.47 -0.11 -0.01 -0.04 7.13 6.50 2pk4A1 TRP 25 HH2 -1.94 -0.04 -0.08 -0.04 7.19 5.09 2pk4A1 SER 26 H 0.18 0.01 -0.21 -0.55 8.46 7.89 2pk4A1 SER 26 HA 0.17 0.18 0.80 -0.75 4.49 4.88 2pk4A1 SER 26 HB2 0.08 -0.03 0.10 -0.04 3.95 4.05 2pk4A1 SER 26 HB3 0.13 0.00 0.05 -0.04 3.93 4.07 2pk4A1 SER 27 H 0.07 0.24 -0.26 -0.55 8.46 7.96 2pk4A1 SER 27 HA -0.01 -0.01 0.45 -0.75 4.49 4.17 2pk4A1 SER 27 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.90 2pk4A1 SER 27 HB3 -0.00 0.20 0.11 -0.04 3.93 4.20 2pk4A1 MET 28 H -0.05 0.08 0.12 -0.55 8.47 8.07 2pk4A1 MET 28 HA -0.17 0.40 0.75 -0.75 4.52 4.74 2pk4A1 MET 28 HB2 -0.08 -0.04 0.08 -0.04 2.15 2.07 2pk4A1 MET 28 HB3 -0.13 -0.08 0.19 -0.04 2.03 1.96 2pk4A1 MET 28 HG2 -0.11 0.11 -0.25 -0.04 2.63 2.33 2pk4A1 MET 28 HG3 -0.10 -0.05 0.01 -0.04 2.56 2.39 2pk4A1 MET 28 HE3 -0.21 0.02 -0.14 -0.04 2.10 1.73 2pk4A1 THR 29 H -0.05 0.10 -0.37 -0.55 8.28 7.41 2pk4A1 THR 29 HA -0.10 0.20 0.60 -0.75 4.39 4.34 2pk4A1 THR 29 HB -0.05 0.03 -0.16 -0.04 4.32 4.09 2pk4A1 THR 29 HG23 -0.04 -0.04 0.03 -0.04 1.22 1.14 2pk4A1 PRO 30 HA -0.16 0.01 0.33 -0.51 4.44 4.10 2pk4A1 PRO 30 HB2 -0.89 0.11 -0.34 -0.04 2.28 1.12 2pk4A1 PRO 30 HB3 -0.24 -0.04 -0.00 -0.04 2.02 1.69 2pk4A1 PRO 30 HG2 -0.19 0.23 -0.11 -0.04 2.03 1.92 2pk4A1 PRO 30 HG3 -0.11 0.18 -0.03 -0.04 2.03 2.03 2pk4A1 PRO 30 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 2pk4A1 PRO 30 HD3 -0.07 0.07 0.13 -0.04 3.65 3.74 2pk4A1 HIS 31 H -0.12 0.18 -0.30 -0.55 8.41 7.62 2pk4A1 HIS 31 HA -0.01 0.17 0.97 -0.75 4.63 5.00 2pk4A1 HIS 31 HB2 -0.07 -0.03 -0.03 -0.04 3.26 3.09 2pk4A1 HIS 31 HB3 0.03 0.02 0.02 -0.04 3.20 3.23 2pk4A1 HIS 31 HD2 0.11 -0.11 -0.04 -0.04 6.97 6.89 2pk4A1 HIS 31 HE1 0.05 0.19 -0.35 -0.04 7.75 7.61 2pk4A1 ARG 32 H 0.00 0.11 0.12 -0.55 8.46 8.14 2pk4A1 ARG 32 HA -0.20 0.07 0.71 -0.75 4.34 4.17 2pk4A1 HIS 33 H -0.51 0.36 0.17 -0.55 8.41 7.88 2pk4A1 HIS 33 HA -0.03 0.08 0.42 -0.75 4.63 4.34 2pk4A1 HIS 33 HB2 -0.04 -0.18 0.08 -0.04 3.26 3.07 2pk4A1 HIS 33 HB3 -0.73 0.15 -0.22 -0.04 3.20 2.35 2pk4A1 HIS 33 HD2 -0.77 0.09 -0.33 -0.04 6.97 5.92 2pk4A1 HIS 33 HE1 0.17 0.59 -0.03 -0.04 7.75 8.44 2pk4A1 GLN 34 H 0.27 0.14 0.10 -0.55 8.47 8.44 2pk4A1 GLN 34 HA 0.13 0.22 0.79 -0.75 4.36 4.75 2pk4A1 GLN 34 HB2 0.17 -0.01 0.07 -0.04 2.15 2.34 2pk4A1 GLN 34 HB3 0.23 0.02 0.09 -0.04 2.02 2.33 2pk4A1 GLN 34 HG2 0.10 0.01 0.07 -0.04 2.40 2.53 2pk4A1 GLN 34 HG3 0.07 0.02 -0.09 -0.04 2.39 2.34 2pk4A1 GLN 34 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 2pk4A1 GLN 34 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.67 2pk4A1 LYS 35 H 0.68 0.09 -0.15 -0.55 8.42 8.48 2pk4A1 LYS 35 HA 0.05 0.13 0.64 -0.75 4.32 4.39 2pk4A1 LYS 35 HB2 0.60 -0.02 0.10 -0.04 1.87 2.50 2pk4A1 LYS 35 HB3 0.27 0.05 0.16 -0.04 1.79 2.24 2pk4A1 LYS 35 HG2 0.16 -0.02 -0.05 -0.04 1.46 1.51 2pk4A1 LYS 35 HG3 -0.64 0.03 -0.06 -0.04 1.46 0.75 2pk4A1 LYS 35 HD2 0.06 0.08 -0.29 -0.04 1.69 1.50 2pk4A1 LYS 35 HD3 0.33 -0.10 -0.08 -0.04 1.68 1.80 2pk4A1 LYS 35 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 2pk4A1 LYS 35 HE3 0.18 0.05 -0.11 -0.04 2.99 3.07 2pk4A1 THR 37 H 0.34 0.49 -0.11 -0.55 8.28 8.46 2pk4A1 THR 37 HA 0.23 0.40 0.96 -0.75 4.39 5.23 2pk4A1 THR 37 HB 0.14 0.07 0.09 -0.04 4.32 4.58 2pk4A1 THR 37 HG23 0.13 0.06 -0.12 -0.04 1.22 1.26 2pk4A1 PRO 38 HA 0.05 0.15 0.22 -0.51 4.44 4.34 2pk4A1 PRO 38 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 2pk4A1 PRO 38 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2pk4A1 PRO 38 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 2pk4A1 PRO 38 HG3 0.04 0.44 0.14 -0.04 2.03 2.61 2pk4A1 PRO 38 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 2pk4A1 PRO 38 HD3 0.12 0.30 0.19 -0.04 3.65 4.21 2pk4A1 GLU 39 H 0.08 0.05 -0.56 -0.55 8.60 7.62 2pk4A1 GLU 39 HA 0.02 0.13 0.50 -0.75 4.29 4.18 2pk4A1 GLU 39 HB2 0.03 -0.00 0.04 -0.04 2.09 2.12 2pk4A1 GLU 39 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 2pk4A1 GLU 39 HG2 0.01 0.04 -0.21 -0.04 2.34 2.14 2pk4A1 GLU 39 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2pk4A1 ASN 40 H 0.13 0.18 -0.16 -0.55 8.53 8.14 2pk4A1 ASN 40 HA -0.12 0.06 0.62 -0.75 4.76 4.57 2pk4A1 ASN 40 HB2 0.37 -0.00 0.31 -0.04 2.88 3.52 2pk4A1 ASN 40 HB3 -0.15 -0.04 0.13 -0.04 2.79 2.69 2pk4A1 ASN 40 HD21 0.11 -0.11 0.10 -0.04 7.03 7.09 2pk4A1 ASN 40 HD22 0.27 0.72 0.35 -0.04 7.74 9.04 2pk4A1 TYR 41 H 0.20 0.29 -0.03 -0.55 8.29 8.20 2pk4A1 TYR 41 HA -0.03 0.21 0.84 -0.75 4.56 4.83 2pk4A1 TYR 41 HB2 -0.11 -0.05 0.04 -0.04 3.06 2.90 2pk4A1 TYR 41 HB3 -0.09 -0.08 0.12 -0.04 2.98 2.89 2pk4A1 TYR 41 HD2 -0.01 0.16 -0.03 -0.04 7.15 7.22 2pk4A1 TYR 41 HE2 0.06 0.15 0.01 -0.04 6.85 7.03 2pk4A1 PRO 42 HA 0.00 0.11 0.41 -0.51 4.44 4.45 2pk4A1 PRO 42 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.22 2pk4A1 PRO 42 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 2pk4A1 PRO 42 HG2 -0.03 -0.01 0.01 -0.04 2.03 1.96 2pk4A1 PRO 42 HG3 -0.03 0.12 -0.00 -0.04 2.03 2.08 2pk4A1 PRO 42 HD2 -0.07 0.09 0.03 -0.04 3.68 3.69 2pk4A1 PRO 42 HD3 -0.06 0.18 -0.59 -0.04 3.65 3.14 2pk4A1 ASN 43 H 0.01 0.06 -0.35 -0.55 8.53 7.70 2pk4A1 ASN 43 HA -0.02 0.18 0.79 -0.75 4.76 4.96 2pk4A1 ASN 43 HB2 0.00 0.00 0.01 -0.04 2.88 2.85 2pk4A1 ASN 43 HB3 -0.01 0.03 0.03 -0.04 2.79 2.80 2pk4A1 ASN 43 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 2pk4A1 ASN 43 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.72 2pk4A1 ALA 44 H -0.00 0.13 -0.10 -0.55 8.40 7.88 2pk4A1 ALA 44 HA -0.08 0.14 0.39 -0.75 4.34 4.03 2pk4A1 ALA 44 HB3 -0.15 0.01 0.05 -0.04 1.41 1.29 2pk4A1 GLY 45 H -0.09 0.09 -0.25 -0.55 8.43 7.63 2pk4A1 GLY 45 HA2 -0.07 -0.02 0.20 -0.51 4.01 3.62 2pk4A1 GLY 45 HA3 -0.09 0.24 0.55 -0.51 4.01 4.20 2pk4A1 LEU 46 H -0.22 0.04 -0.11 -0.55 8.37 7.54 2pk4A1 LEU 46 HA -1.06 0.20 0.32 -0.75 4.35 3.06 2pk4A1 LEU 46 HB2 -0.27 -0.09 0.03 -0.04 1.64 1.27 2pk4A1 LEU 46 HB3 -0.43 0.06 0.06 -0.04 1.64 1.29 2pk4A1 LEU 46 HG -1.84 0.09 -0.09 -0.04 1.64 -0.24 2pk4A1 LEU 46 HD13 -0.66 -0.02 -0.27 -0.04 0.93 -0.06 2pk4A1 LEU 46 HD23 -0.38 0.01 -0.33 -0.04 0.89 0.14 2pk4A1 THR 47 H -0.08 0.73 0.23 -0.55 8.28 8.61 2pk4A1 THR 47 HA 0.06 0.04 0.66 -0.75 4.39 4.40 2pk4A1 THR 47 HB 0.17 0.16 -0.01 -0.04 4.32 4.60 2pk4A1 THR 47 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 2pk4A1 MET 48 H 0.02 0.08 0.14 -0.55 8.47 8.16 2pk4A1 MET 48 HA -0.07 0.01 0.33 -0.75 4.52 4.04 2pk4A1 MET 48 HB2 -1.03 0.06 0.06 -0.04 2.15 1.20 2pk4A1 MET 48 HB3 -0.30 0.01 0.16 -0.04 2.03 1.86 2pk4A1 MET 48 HG2 -0.04 -0.06 0.06 -0.04 2.63 2.56 2pk4A1 MET 48 HG3 -0.06 0.06 -0.00 -0.04 2.56 2.52 2pk4A1 MET 48 HE3 0.05 0.01 0.02 -0.04 2.10 2.13 2pk4A1 ASN 49 H -0.42 0.09 0.09 -0.55 8.53 7.75 2pk4A1 ASN 49 HA -0.27 0.15 0.79 -0.75 4.76 4.68 2pk4A1 ASN 49 HB2 -0.17 0.18 -0.36 -0.04 2.88 2.48 2pk4A1 ASN 49 HB3 -0.14 -0.15 -0.14 -0.04 2.79 2.31 2pk4A1 ASN 49 HD21 -0.02 -0.08 0.07 -0.04 7.03 6.96 2pk4A1 ASN 49 HD22 -0.06 0.41 0.13 -0.04 7.74 8.18 2pk4A1 TYR 50 H -0.10 0.32 -0.01 -0.55 8.29 7.95 2pk4A1 TYR 50 HA 0.14 0.06 0.72 -0.75 4.56 4.73 2pk4A1 TYR 50 HB2 0.17 0.12 -0.06 -0.04 3.06 3.24 2pk4A1 TYR 50 HB3 0.18 0.08 0.11 -0.04 2.98 3.31 2pk4A1 TYR 50 HD2 0.08 0.07 -0.16 -0.04 7.15 7.10 2pk4A1 TYR 50 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 2pk4A1 CYS 51 H 0.30 0.44 0.20 -0.55 8.50 8.90 2pk4A1 CYS 51 HA 0.17 0.18 0.26 -0.75 4.58 4.43 2pk4A1 CYS 51 HB2 0.09 -0.04 0.02 -0.04 2.97 3.00 2pk4A1 CYS 51 HB3 0.04 -0.08 -0.13 -0.04 2.97 2.76 2pk4A1 ARG 52 H -0.02 0.50 0.39 -0.55 8.46 8.78 2pk4A1 ARG 52 HA 0.00 0.21 0.58 -0.75 4.34 4.38 2pk4A1 ARG 52 HB2 -0.75 -0.06 -0.04 -0.04 1.90 1.02 2pk4A1 ARG 52 HB3 -0.46 -0.10 0.02 -0.04 1.80 1.22 2pk4A1 ARG 52 HG2 0.09 0.16 -0.68 -0.04 1.67 1.20 2pk4A1 ARG 52 HG3 -0.46 -0.08 -0.22 -0.04 1.67 0.86 2pk4A1 ARG 52 HD2 -0.15 0.19 0.11 -0.04 3.22 3.33 2pk4A1 ARG 52 HD3 0.03 -0.04 0.22 -0.04 3.22 3.39 2pk4A1 ASN 53 H -0.20 0.32 0.04 -0.55 8.53 8.14 2pk4A1 ASN 53 HA -0.14 0.09 0.70 -0.75 4.76 4.66 2pk4A1 ASN 53 HB2 -0.01 0.07 -0.52 -0.04 2.88 2.37 2pk4A1 ASN 53 HB3 -0.00 -0.06 0.01 -0.04 2.79 2.70 2pk4A1 ASN 53 HD21 0.09 0.35 -0.43 -0.04 7.03 6.99 2pk4A1 ASN 53 HD22 0.03 0.15 -0.35 -0.04 7.74 7.53 2pk4A1 PRO 54 HA -0.12 0.13 0.52 -0.51 4.44 4.46 2pk4A1 PRO 54 HB2 -0.74 0.04 -0.25 -0.04 2.28 1.30 2pk4A1 PRO 54 HB3 -0.59 0.02 0.02 -0.04 2.02 1.43 2pk4A1 PRO 54 HG2 -0.39 0.02 -0.05 -0.04 2.03 1.57 2pk4A1 PRO 54 HG3 -0.92 0.11 -0.05 -0.04 2.03 1.12 2pk4A1 PRO 54 HD2 -0.46 0.10 0.04 -0.04 3.68 3.31 2pk4A1 PRO 54 HD3 -0.75 0.16 -0.15 -0.04 3.65 2.87 2pk4A1 ASP 55 H 0.12 0.08 -0.18 -0.55 8.40 7.88 2pk4A1 ASP 55 HA 0.10 0.28 0.92 -0.75 4.63 5.17 2pk4A1 ASP 55 HB2 0.01 0.02 0.10 -0.04 2.71 2.79 2pk4A1 ASP 55 HB3 0.05 0.05 0.07 -0.04 2.70 2.83 2pk4A1 ALA 56 H 0.06 0.26 -0.28 -0.55 8.40 7.90 2pk4A1 ALA 56 HA 0.05 0.02 0.24 -0.75 4.34 3.89 2pk4A1 ALA 56 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 2pk4A1 ASP 57 H 0.12 -0.13 -0.47 -0.55 8.40 7.37 2pk4A1 ASP 57 HA 0.03 0.06 0.32 -0.75 4.63 4.29 2pk4A1 ASP 57 HB2 -0.04 -0.04 -0.04 -0.04 2.71 2.56 2pk4A1 ASP 57 HB3 0.21 0.16 0.00 -0.04 2.70 3.03 2pk4A1 LYS 58 H 0.11 0.07 0.14 -0.55 8.42 8.19 2pk4A1 LYS 58 HA 0.04 0.15 0.52 -0.75 4.32 4.27 2pk4A1 LYS 58 HB2 -0.04 0.02 0.05 -0.04 1.87 1.87 2pk4A1 LYS 58 HB3 0.02 0.01 0.13 -0.04 1.79 1.92 2pk4A1 LYS 58 HG2 0.06 0.02 0.06 -0.04 1.46 1.56 2pk4A1 LYS 58 HG3 0.12 -0.05 0.12 -0.04 1.46 1.61 2pk4A1 LYS 58 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 2pk4A1 LYS 58 HD3 0.08 -0.01 0.02 -0.04 1.68 1.72 2pk4A1 LYS 58 HE2 -0.32 -0.01 -0.03 -0.04 2.99 2.58 2pk4A1 LYS 58 HE3 -0.13 0.03 -0.04 -0.04 2.99 2.81 2pk4A1 GLY 60 H 0.11 0.12 -0.17 -0.55 8.43 7.94 2pk4A1 GLY 60 HA2 -0.28 0.23 0.28 -0.51 4.01 3.73 2pk4A1 GLY 60 HA3 -0.29 -0.02 0.17 -0.51 4.01 3.37 2pk4A1 PRO 61 HA 0.01 0.32 0.32 -0.51 4.44 4.58 2pk4A1 PRO 61 HB2 -0.14 -0.08 -0.16 -0.04 2.28 1.85 2pk4A1 PRO 61 HB3 -0.14 0.13 -0.17 -0.04 2.02 1.80 2pk4A1 PRO 61 HG2 -0.61 -0.05 -0.09 -0.04 2.03 1.24 2pk4A1 PRO 61 HG3 -0.54 0.06 -0.05 -0.04 2.03 1.46 2pk4A1 PRO 61 HD2 -1.13 0.08 0.04 -0.04 3.68 2.62 2pk4A1 PRO 61 HD3 -0.98 0.13 -0.08 -0.04 3.65 2.67 2pk4A1 TRP 62 H -0.15 0.64 0.42 -0.55 7.97 8.33 2pk4A1 TRP 62 HA 0.17 0.02 0.58 -0.75 4.62 4.65 2pk4A1 TRP 62 HB2 0.32 0.15 -0.01 -0.04 3.23 3.65 2pk4A1 TRP 62 HB3 0.40 0.00 -0.30 -0.04 3.23 3.29 2pk4A1 TRP 62 HD1 0.03 0.31 0.06 -0.04 7.22 7.58 2pk4A1 TRP 62 HE1 -0.20 -0.20 -0.01 -0.04 10.20 9.75 2pk4A1 TRP 62 HE3 -0.22 0.07 -0.25 -0.04 7.59 7.15 2pk4A1 TRP 62 HZ2 -0.30 -0.08 -0.07 -0.04 7.44 6.96 2pk4A1 TRP 62 HZ3 -1.90 0.01 -0.22 -0.04 7.13 4.98 2pk4A1 TRP 62 HH2 -0.47 -0.02 -0.08 -0.04 7.19 6.58 2pk4A1 CYS 63 H 0.46 0.56 0.25 -0.55 8.50 9.22 2pk4A1 CYS 63 HA -0.71 0.07 0.42 -0.75 4.58 3.61 2pk4A1 CYS 63 HB2 -0.53 0.16 0.04 -0.04 2.97 2.61 2pk4A1 CYS 63 HB3 -0.20 0.09 -0.20 -0.04 2.97 2.62 2pk4A1 PHE 64 H -0.54 0.17 0.12 -0.55 8.34 7.54 2pk4A1 PHE 64 HA 0.13 0.20 0.73 -0.75 4.62 4.93 2pk4A1 PHE 64 HB2 -0.25 0.05 0.03 -0.04 3.15 2.93 2pk4A1 PHE 64 HB3 0.09 0.08 0.09 -0.04 3.06 3.28 2pk4A1 PHE 64 HD2 -0.33 0.13 -0.02 -0.04 7.28 7.02 2pk4A1 PHE 64 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2pk4A1 PHE 64 HZ 0.17 -0.10 -0.04 -0.04 7.32 7.31 2pk4A1 THR 65 H 0.13 0.69 0.30 -0.55 8.28 8.85 2pk4A1 THR 65 HA 0.07 0.16 0.94 -0.75 4.39 4.81 2pk4A1 THR 65 HB 0.07 0.88 0.12 -0.04 4.32 5.35 2pk4A1 THR 65 HG23 0.08 -0.22 -0.11 -0.04 1.22 0.93 2pk4A1 THR 66 H 0.06 0.43 0.01 -0.55 8.28 8.23 2pk4A1 THR 66 HA 0.04 0.12 0.29 -0.75 4.39 4.08 2pk4A1 THR 66 HB -0.00 -0.01 0.11 -0.04 4.32 4.38 2pk4A1 THR 66 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 2pk4A1 ASP 67 H 0.12 0.09 -0.53 -0.55 8.40 7.53 2pk4A1 ASP 67 HA 0.04 0.11 0.60 -0.75 4.63 4.62 2pk4A1 ASP 67 HB2 0.04 0.00 0.04 -0.04 2.71 2.75 2pk4A1 ASP 67 HB3 0.07 0.04 0.11 -0.04 2.70 2.88 2pk4A1 PRO 68 HA -0.13 0.14 0.21 -0.51 4.44 4.15 2pk4A1 PRO 68 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2pk4A1 PRO 68 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 2pk4A1 PRO 68 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2pk4A1 PRO 68 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 2pk4A1 PRO 68 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 2pk4A1 PRO 68 HD3 -0.01 0.50 0.37 -0.04 3.65 4.47 2pk4A1 SER 69 H 0.05 0.03 -0.36 -0.55 8.46 7.63 2pk4A1 SER 69 HA 0.06 0.09 0.37 -0.75 4.49 4.26 2pk4A1 SER 69 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.88 2pk4A1 SER 69 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 2pk4A1 VAL 70 H 0.11 0.41 -0.34 -0.55 8.24 7.86 2pk4A1 VAL 70 HA -0.04 0.12 0.98 -0.75 4.13 4.44 2pk4A1 VAL 70 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 2pk4A1 VAL 70 HG13 -0.14 -0.02 -0.21 -0.04 0.97 0.56 2pk4A1 VAL 70 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 2pk4A1 ARG 71 H -0.08 0.16 0.07 -0.55 8.46 8.05 2pk4A1 ARG 71 HA -1.31 0.14 0.23 -0.75 4.34 2.65 2pk4A1 ARG 71 HB2 -0.01 0.05 0.11 -0.04 1.90 2.01 2pk4A1 ARG 71 HB3 0.07 -0.06 0.14 -0.04 1.80 1.92 2pk4A1 ARG 71 HG2 0.37 -0.03 -0.19 -0.04 1.67 1.77 2pk4A1 ARG 71 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 2pk4A1 ARG 71 HD2 0.15 0.02 0.02 -0.04 3.22 3.37 2pk4A1 ARG 71 HD3 0.23 -0.03 -0.01 -0.04 3.22 3.37 2pk4A1 TRP 72 H -0.17 0.16 0.02 -0.55 7.97 7.43 2pk4A1 TRP 72 HA -0.11 0.20 0.77 -0.75 4.62 4.73 2pk4A1 TRP 72 HB2 -0.32 0.07 -0.12 -0.04 3.23 2.82 2pk4A1 TRP 72 HB3 -0.28 -0.01 -0.36 -0.04 3.23 2.53 2pk4A1 TRP 72 HD1 -0.23 -0.02 -0.05 -0.04 7.22 6.87 2pk4A1 TRP 72 HE1 -0.32 0.00 -0.05 -0.04 10.20 9.79 2pk4A1 TRP 72 HE3 -0.25 0.15 -0.26 -0.04 7.59 7.19 2pk4A1 TRP 72 HZ2 -0.48 0.00 -0.06 -0.04 7.44 6.86 2pk4A1 TRP 72 HZ3 -0.97 0.03 -0.34 -0.04 7.13 5.81 2pk4A1 TRP 72 HH2 -1.57 -0.01 -0.08 -0.04 7.19 5.49 2pk4A1 GLU 73 H 0.25 0.58 0.25 -0.55 8.60 9.13 2pk4A1 GLU 73 HA -0.93 0.12 0.83 -0.75 4.29 3.56 2pk4A1 GLU 73 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.97 2pk4A1 GLU 73 HB3 -0.06 0.08 0.02 -0.04 1.99 1.98 2pk4A1 GLU 73 HG2 -0.29 0.01 0.07 -0.04 2.34 2.08 2pk4A1 GLU 73 HG3 -0.29 0.09 -0.28 -0.04 2.34 1.82 2pk4A1 TYR 74 H -0.17 0.09 0.18 -0.55 8.29 7.84 2pk4A1 TYR 74 HA 0.39 0.18 0.56 -0.75 4.56 4.94 2pk4A1 TYR 74 HB2 0.02 -0.07 0.15 -0.04 3.06 3.12 2pk4A1 TYR 74 HB3 0.10 0.14 0.14 -0.04 2.98 3.32 2pk4A1 TYR 74 HD2 0.17 0.12 -0.08 -0.04 7.15 7.32 2pk4A1 TYR 74 HE2 0.10 0.02 -0.04 -0.04 6.85 6.90 2pk4A1 CYS 75 H 0.30 0.60 0.26 -0.55 8.50 9.11 2pk4A1 CYS 75 HA 0.12 0.12 0.73 -0.75 4.58 4.80 2pk4A1 CYS 75 HB2 0.10 0.14 -0.28 -0.04 2.97 2.89 2pk4A1 CYS 75 HB3 0.03 -0.07 -0.05 -0.04 2.97 2.85 2pk4A1 ASN 76 H 0.06 0.56 0.09 -0.55 8.53 8.69 2pk4A1 ASN 76 HA 0.05 0.20 0.67 -0.75 4.76 4.93 2pk4A1 ASN 76 HB2 0.04 0.29 -0.13 -0.04 2.88 3.04 2pk4A1 ASN 76 HB3 0.04 -0.08 0.10 -0.04 2.79 2.81 2pk4A1 ASN 76 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 2pk4A1 ASN 76 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 2pk4A1 LEU 77 H 0.06 0.10 -0.83 -0.55 8.37 7.15 2pk4A1 LEU 77 HA 0.03 0.11 0.52 -0.75 4.35 4.26 2pk4A1 LEU 77 HB2 -0.02 -0.04 -0.10 -0.04 1.64 1.43 2pk4A1 LEU 77 HB3 0.28 0.02 -0.24 -0.04 1.64 1.66 2pk4A1 LEU 77 HG -0.30 -0.03 -0.14 -0.04 1.64 1.13 2pk4A1 LEU 77 HD13 -0.50 -0.03 -0.31 -0.04 0.93 0.05 2pk4A1 LEU 77 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 2pk4A1 LYS 78 H -0.02 0.22 0.25 -0.55 8.42 8.31 2pk4A1 LYS 78 HA -0.10 0.18 0.84 -0.75 4.32 4.48 2pk4A1 LYS 78 HB2 -0.11 -0.11 0.09 -0.04 1.87 1.70 2pk4A1 LYS 78 HB3 -0.09 0.03 0.10 -0.04 1.79 1.80 2pk4A1 LYS 78 HG2 -0.01 -0.09 0.00 -0.04 1.46 1.33 2pk4A1 LYS 78 HG3 -0.03 0.03 0.07 -0.04 1.46 1.50 2pk4A1 LYS 78 HD2 -0.01 0.08 -0.21 -0.04 1.69 1.51 2pk4A1 LYS 78 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.66 2pk4A1 LYS 78 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2pk4A1 LYS 78 HE3 -0.05 -0.08 0.02 -0.04 2.99 2.84 2pk4A1 LYS 79 H -0.32 0.22 0.15 -0.55 8.42 7.91 2pk4A1 LYS 79 HA -1.11 0.04 0.37 -0.75 4.32 2.86 2pk4A1 LYS 79 HB2 -0.24 -0.02 0.17 -0.04 1.87 1.74 2pk4A1 LYS 79 HB3 -0.22 0.09 0.11 -0.04 1.79 1.73 2pk4A1 LYS 79 HG2 -0.42 0.03 0.03 -0.04 1.46 1.06 2pk4A1 LYS 79 HG3 -0.12 0.04 0.09 -0.04 1.46 1.43 2pk4A1 LYS 79 HD2 -0.30 0.27 0.27 -0.04 1.69 1.90 2pk4A1 LYS 79 HD3 -0.09 -0.30 0.11 -0.04 1.68 1.35 2pk4A1 LYS 79 HE2 -0.01 0.09 0.12 -0.04 2.99 3.14 2pk4A1 LYS 79 HE3 -0.07 0.07 0.09 -0.04 2.99 3.04 2pk4A1 CYS 80 H -0.25 -0.02 -0.57 -0.55 8.50 7.11 2pk4A1 CYS 80 HA -0.17 0.02 0.12 -0.75 4.58 3.79 2pk4A1 CYS 80 HB2 -0.56 0.57 -0.01 -0.04 2.97 2.92 2pk4A1 CYS 80 HB3 -0.26 -0.04 0.12 -0.04 2.97 2.75