============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 -16.256 42.798 -2.535 -99.200 -91.000 TYR 16 0.840 -11.565 41.456 -7.022 -99.200 -91.000 PHE 21 1.000 -12.331 50.867 -12.501 -99.200 -91.000 TRP 31 1.040 -13.980 47.797 -2.420 -99.200 -91.000 TRP6 31 1.020 -12.123 48.855 -3.435 -99.200 -91.000 PHE 32 1.000 -20.833 50.604 -5.057 -99.200 -91.000 HIS 33 0.900 -18.632 44.176 -10.636 -99.200 -91.000 TYR 50 0.840 -17.920 55.962 -7.212 -99.200 -91.000 HIS 51 0.900 -19.554 60.701 -1.608 -99.200 -91.000 HIS 59 0.900 -22.936 60.015 3.076 -99.200 -91.000 TRP 70 1.040 3.396 64.238 -17.634 -99.200 -91.000 TRP6 70 1.020 2.394 62.450 -18.817 -99.200 -91.000 HIS 71 0.900 7.090 62.559 -16.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kqiA1 GLY -1 HA2 -0.00 0.02 0.15 -0.51 4.01 3.67 3kqiA1 GLY -1 HA3 -0.00 -0.08 0.23 -0.51 4.01 3.65 3kqiA1 SER 0 H -0.00 0.11 0.11 -0.55 8.46 8.13 3kqiA1 SER 0 HA -0.00 0.11 0.36 -0.75 4.49 4.21 3kqiA1 SER 0 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 3kqiA1 SER 0 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 3kqiA1 MET 1 H -0.00 0.03 -0.36 -0.55 8.47 7.60 3kqiA1 MET 1 HA -0.00 0.20 0.70 -0.75 4.52 4.66 3kqiA1 MET 1 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.10 3kqiA1 MET 1 HB3 -0.00 0.01 0.12 -0.04 2.03 2.11 3kqiA1 MET 1 HG2 -0.00 -0.09 -0.07 -0.04 2.63 2.43 3kqiA1 MET 1 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 3kqiA1 MET 1 HE3 -0.00 -0.02 -0.05 -0.04 2.10 1.99 3kqiA1 ALA 2 H -0.00 0.40 -0.36 -0.55 8.40 7.89 3kqiA1 ALA 2 HA -0.00 -0.05 0.43 -0.75 4.34 3.96 3kqiA1 ALA 2 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 3kqiA1 THR 3 H -0.01 0.03 0.17 -0.55 8.28 7.93 3kqiA1 THR 3 HA -0.01 0.17 0.70 -0.75 4.39 4.49 3kqiA1 THR 3 HB -0.02 -0.00 0.06 -0.04 4.32 4.31 3kqiA1 THR 3 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 3kqiA1 VAL 4 H -0.02 0.25 0.15 -0.55 8.24 8.06 3kqiA1 VAL 4 HA -0.01 0.00 0.74 -0.75 4.13 4.11 3kqiA1 VAL 4 HB 0.00 0.00 -0.15 -0.04 2.12 1.93 3kqiA1 VAL 4 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.87 3kqiA1 VAL 4 HG23 0.03 -0.02 0.06 -0.04 0.95 0.97 3kqiA1 PRO 5 HA -0.18 0.07 0.57 -0.51 4.44 4.39 3kqiA1 PRO 5 HB2 -0.11 -0.05 -0.01 -0.04 2.28 2.07 3kqiA1 PRO 5 HB3 -0.28 0.07 0.07 -0.04 2.02 1.84 3kqiA1 PRO 5 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 3kqiA1 PRO 5 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 3kqiA1 PRO 5 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 3kqiA1 PRO 5 HD3 -0.01 0.18 0.13 -0.04 3.65 3.90 3kqiA1 VAL 6 H -0.35 0.20 0.21 -0.55 8.24 7.75 3kqiA1 VAL 6 HA -0.14 0.20 0.57 -0.75 4.13 4.00 3kqiA1 VAL 6 HB -0.05 -0.03 -0.37 -0.04 2.12 1.63 3kqiA1 VAL 6 HG13 -0.04 0.03 -0.32 -0.04 0.97 0.61 3kqiA1 VAL 6 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.72 3kqiA1 TYR 7 H 0.04 0.52 0.19 -0.55 8.29 8.50 3kqiA1 TYR 7 HA -0.09 0.14 0.93 -0.75 4.56 4.79 3kqiA1 TYR 7 HB2 -0.12 0.02 -0.07 -0.04 3.06 2.84 3kqiA1 TYR 7 HB3 -0.13 -0.00 0.14 -0.04 2.98 2.95 3kqiA1 TYR 7 HD2 0.03 -0.01 -0.08 -0.04 7.15 7.06 3kqiA1 TYR 7 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 3kqiA1 CYS 8 H -0.28 0.11 0.28 -0.55 8.50 8.05 3kqiA1 CYS 8 HA -0.72 0.07 0.45 -0.75 4.58 3.62 3kqiA1 CYS 8 HB2 -0.20 0.08 -0.09 -0.04 2.97 2.72 3kqiA1 CYS 8 HB3 0.06 0.08 -0.01 -0.04 2.97 3.07 3kqiA1 VAL 9 H 0.30 0.09 0.20 -0.55 8.24 8.28 3kqiA1 VAL 9 HA 0.16 0.16 0.69 -0.75 4.13 4.39 3kqiA1 VAL 9 HB 0.14 0.08 0.11 -0.04 2.12 2.41 3kqiA1 VAL 9 HG13 0.30 -0.01 0.06 -0.04 0.97 1.28 3kqiA1 VAL 9 HG23 0.19 0.01 0.03 -0.04 0.95 1.14 3kqiA1 CYS 10 H 0.15 -0.06 -0.06 -0.55 8.50 7.99 3kqiA1 CYS 10 HA 0.09 0.18 0.46 -0.75 4.58 4.55 3kqiA1 CYS 10 HB2 0.09 0.08 0.07 -0.04 2.97 3.16 3kqiA1 CYS 10 HB3 0.13 -0.03 0.07 -0.04 2.97 3.09 3kqiA1 ARG 11 H 0.07 0.16 -0.37 -0.55 8.46 7.76 3kqiA1 ARG 11 HA 0.02 0.12 0.26 -0.75 4.34 3.99 3kqiA1 ARG 11 HB2 0.03 0.11 0.12 -0.04 1.90 2.12 3kqiA1 ARG 11 HB3 0.00 -0.05 0.11 -0.04 1.80 1.82 3kqiA1 ARG 11 HG2 0.04 0.08 -0.31 -0.04 1.67 1.44 3kqiA1 ARG 11 HG3 0.02 -0.05 -0.06 -0.04 1.67 1.54 3kqiA1 ARG 11 HD2 0.02 0.20 -0.12 -0.04 3.22 3.28 3kqiA1 ARG 11 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 3kqiA1 LEU 12 H 0.13 0.09 -0.01 -0.55 8.37 8.02 3kqiA1 LEU 12 HA 0.07 0.27 0.93 -0.75 4.35 4.87 3kqiA1 LEU 12 HB2 0.26 -0.15 -0.01 -0.04 1.64 1.70 3kqiA1 LEU 12 HB3 0.12 0.15 0.04 -0.04 1.64 1.91 3kqiA1 LEU 12 HG 0.10 -0.06 -0.22 -0.04 1.64 1.42 3kqiA1 LEU 12 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 3kqiA1 LEU 12 HD23 0.04 0.05 -0.04 -0.04 0.89 0.90 3kqiA1 PRO 13 HA 0.13 0.32 0.69 -0.51 4.44 5.07 3kqiA1 PRO 13 HB2 0.07 0.06 -0.06 -0.04 2.28 2.32 3kqiA1 PRO 13 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 3kqiA1 PRO 13 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3kqiA1 PRO 13 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 3kqiA1 PRO 13 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 3kqiA1 PRO 13 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 3kqiA1 TYR 14 H 0.33 0.16 0.11 -0.55 8.29 8.34 3kqiA1 TYR 14 HA 0.01 0.01 0.27 -0.75 4.56 4.09 3kqiA1 TYR 14 HB2 -0.05 0.02 0.03 -0.04 3.06 3.02 3kqiA1 TYR 14 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 3kqiA1 TYR 14 HD2 -0.18 -0.01 -0.07 -0.04 7.15 6.85 3kqiA1 TYR 14 HE2 -0.18 0.05 -0.08 -0.04 6.85 6.60 3kqiA1 ASP 15 H -0.15 0.20 0.09 -0.55 8.40 8.00 3kqiA1 ASP 15 HA -0.25 0.14 0.75 -0.75 4.63 4.52 3kqiA1 ASP 15 HB2 -0.03 0.16 -0.04 -0.04 2.71 2.76 3kqiA1 ASP 15 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 3kqiA1 VAL 16 H -0.40 0.23 0.06 -0.55 8.24 7.57 3kqiA1 VAL 16 HA -0.58 0.12 0.29 -0.75 4.13 3.21 3kqiA1 VAL 16 HB -0.10 0.04 0.10 -0.04 2.12 2.11 3kqiA1 VAL 16 HG13 -0.23 0.01 -0.00 -0.04 0.97 0.72 3kqiA1 VAL 16 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.73 3kqiA1 THR 17 H -0.14 0.01 -0.52 -0.55 8.28 7.09 3kqiA1 THR 17 HA -0.02 0.18 0.63 -0.75 4.39 4.42 3kqiA1 THR 17 HB -0.02 0.01 0.12 -0.04 4.32 4.39 3kqiA1 THR 17 HG23 -0.05 -0.00 -0.04 -0.04 1.22 1.09 3kqiA1 ARG 18 H -0.03 0.48 -0.23 -0.55 8.46 8.13 3kqiA1 ARG 18 HA 0.09 0.12 0.97 -0.75 4.34 4.77 3kqiA1 ARG 18 HB2 0.14 0.06 0.10 -0.04 1.90 2.16 3kqiA1 ARG 18 HB3 0.16 -0.05 0.04 -0.04 1.80 1.90 3kqiA1 ARG 18 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.59 3kqiA1 ARG 18 HG3 -0.02 -0.10 -0.25 -0.04 1.67 1.26 3kqiA1 ARG 18 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.07 3kqiA1 ARG 18 HD3 -0.14 0.01 -0.01 -0.04 3.22 3.05 3kqiA1 PHE 19 H 0.26 0.08 0.18 -0.55 8.34 8.31 3kqiA1 PHE 19 HA 0.08 0.14 0.51 -0.75 4.62 4.60 3kqiA1 PHE 19 HB2 0.05 0.07 0.15 -0.04 3.15 3.37 3kqiA1 PHE 19 HB3 0.06 -0.11 0.21 -0.04 3.06 3.18 3kqiA1 PHE 19 HD2 0.05 -0.06 0.02 -0.04 7.28 7.25 3kqiA1 PHE 19 HE2 0.01 0.04 -0.14 -0.04 7.38 7.25 3kqiA1 PHE 19 HZ -0.02 0.03 -0.14 -0.04 7.32 7.14 3kqiA1 MET 20 H -0.46 0.27 0.23 -0.55 8.47 7.97 3kqiA1 MET 20 HA -0.42 0.19 0.84 -0.75 4.52 4.38 3kqiA1 MET 20 HB2 -0.12 0.03 -0.08 -0.04 2.15 1.94 3kqiA1 MET 20 HB3 -0.03 -0.11 -0.16 -0.04 2.03 1.69 3kqiA1 MET 20 HG2 -0.14 -0.04 -0.32 -0.04 2.63 2.08 3kqiA1 MET 20 HG3 0.02 0.20 -0.43 -0.04 2.56 2.32 3kqiA1 MET 20 HE3 -0.51 -0.04 -0.37 -0.04 2.10 1.14 3kqiA1 ILE 21 H -0.16 0.53 0.28 -0.55 8.25 8.35 3kqiA1 ILE 21 HA -0.10 0.20 0.85 -0.75 4.18 4.38 3kqiA1 ILE 21 HB -0.19 0.02 -0.15 -0.04 1.89 1.53 3kqiA1 ILE 21 HG12 -0.40 0.06 -0.20 -0.04 1.49 0.92 3kqiA1 ILE 21 HG13 -0.12 0.03 0.08 -0.04 1.21 1.16 3kqiA1 ILE 21 HG23 -0.51 -0.00 -0.11 -0.04 0.93 0.26 3kqiA1 ILE 21 HD13 -0.22 0.00 -0.07 -0.04 0.88 0.56 3kqiA1 GLU 22 H -0.44 0.22 0.12 -0.55 8.60 7.95 3kqiA1 GLU 22 HA -0.87 0.16 0.74 -0.75 4.29 3.57 3kqiA1 GLU 22 HB2 -2.90 -0.03 -0.00 -0.04 2.09 -0.88 3kqiA1 GLU 22 HB3 -0.72 -0.00 0.05 -0.04 1.99 1.27 3kqiA1 GLU 22 HG2 -0.53 0.11 -0.31 -0.04 2.34 1.56 3kqiA1 GLU 22 HG3 -1.45 0.07 -0.19 -0.04 2.34 0.74 3kqiA1 CYS 23 H 0.06 0.52 0.21 -0.55 8.50 8.74 3kqiA1 CYS 23 HA 0.17 0.23 0.67 -0.75 4.58 4.89 3kqiA1 CYS 23 HB2 0.09 0.00 0.07 -0.04 2.97 3.09 3kqiA1 CYS 23 HB3 0.22 -0.02 0.18 -0.04 2.97 3.31 3kqiA1 ASP 24 H 0.04 0.76 0.32 -0.55 8.40 8.97 3kqiA1 ASP 24 HA -0.06 0.10 0.29 -0.75 4.63 4.20 3kqiA1 ASP 24 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.80 3kqiA1 ASP 24 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 3kqiA1 ALA 25 H -0.04 -0.08 -0.29 -0.55 8.40 7.44 3kqiA1 ALA 25 HA -0.23 0.24 0.62 -0.75 4.34 4.21 3kqiA1 ALA 25 HB3 -0.67 -0.02 0.05 -0.04 1.41 0.74 3kqiA1 CYS 26 H -0.08 -0.07 0.04 -0.55 8.50 7.85 3kqiA1 CYS 26 HA -0.04 0.24 0.54 -0.75 4.58 4.57 3kqiA1 CYS 26 HB2 0.04 0.08 0.11 -0.04 2.97 3.17 3kqiA1 CYS 26 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 3kqiA1 LYS 27 H -0.05 0.24 -0.26 -0.55 8.42 7.81 3kqiA1 LYS 27 HA -0.14 0.18 0.26 -0.75 4.32 3.88 3kqiA1 LYS 27 HB2 0.01 0.14 0.01 -0.04 1.87 1.99 3kqiA1 LYS 27 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.81 3kqiA1 LYS 27 HG2 -0.03 0.08 -0.44 -0.04 1.46 1.03 3kqiA1 LYS 27 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.28 3kqiA1 LYS 27 HD2 -0.05 -0.08 -0.03 -0.04 1.69 1.48 3kqiA1 LYS 27 HD3 -0.07 0.06 -0.14 -0.04 1.68 1.49 3kqiA1 LYS 27 HE2 -0.04 0.10 0.00 -0.04 2.99 3.01 3kqiA1 LYS 27 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 3kqiA1 ASP 28 H 0.05 -0.11 -0.44 -0.55 8.40 7.34 3kqiA1 ASP 28 HA 0.10 0.20 0.69 -0.75 4.63 4.87 3kqiA1 ASP 28 HB2 0.03 0.08 0.03 -0.04 2.71 2.81 3kqiA1 ASP 28 HB3 -0.19 -0.11 -0.03 -0.04 2.70 2.33 3kqiA1 TRP 29 H 0.12 0.15 0.23 -0.55 7.97 7.92 3kqiA1 TRP 29 HA -0.08 0.27 0.89 -0.75 4.62 4.95 3kqiA1 TRP 29 HB2 -0.45 -0.02 0.01 -0.04 3.23 2.73 3kqiA1 TRP 29 HB3 -0.38 -0.02 -0.15 -0.04 3.23 2.65 3kqiA1 TRP 29 HD1 0.01 -0.00 -0.07 -0.04 7.22 7.12 3kqiA1 TRP 29 HE1 -0.06 0.07 -0.06 -0.04 10.20 10.11 3kqiA1 TRP 29 HE3 -0.25 -0.09 -0.46 -0.04 7.59 6.75 3kqiA1 TRP 29 HZ2 -0.08 0.04 -0.05 -0.04 7.44 7.31 3kqiA1 TRP 29 HZ3 -0.15 0.08 -0.10 -0.04 7.13 6.92 3kqiA1 TRP 29 HH2 -0.08 0.03 -0.03 -0.04 7.19 7.07 3kqiA1 PHE 30 H 0.14 0.49 0.22 -0.55 8.34 8.65 3kqiA1 PHE 30 HA -0.00 0.02 0.95 -0.75 4.62 4.84 3kqiA1 PHE 30 HB2 -0.00 0.10 0.03 -0.04 3.15 3.23 3kqiA1 PHE 30 HB3 0.07 0.05 -0.05 -0.04 3.06 3.09 3kqiA1 PHE 30 HD2 0.08 0.06 -0.06 -0.04 7.28 7.32 3kqiA1 PHE 30 HE2 0.04 0.03 -0.13 -0.04 7.38 7.28 3kqiA1 PHE 30 HZ 0.04 0.04 -0.08 -0.04 7.32 7.28 3kqiA1 HIS 31 H -0.00 0.09 0.17 -0.55 8.41 8.12 3kqiA1 HIS 31 HA 0.02 0.39 0.73 -0.75 4.63 5.02 3kqiA1 HIS 31 HB2 0.10 -0.11 0.18 -0.04 3.26 3.39 3kqiA1 HIS 31 HB3 0.08 -0.03 0.09 -0.04 3.20 3.30 3kqiA1 HIS 31 HD2 0.04 0.10 -0.08 -0.04 6.97 6.99 3kqiA1 HIS 31 HE1 0.07 0.07 -0.06 -0.04 7.75 7.79 3kqiA1 GLY 32 H 0.16 0.50 0.20 -0.55 8.43 8.75 3kqiA1 GLY 32 HA2 0.19 0.01 0.41 -0.51 4.01 4.11 3kqiA1 GLY 32 HA3 0.42 0.22 0.37 -0.51 4.01 4.51 3kqiA1 SER 33 H 0.19 0.11 -0.17 -0.55 8.46 8.05 3kqiA1 SER 33 HA 0.10 0.11 0.39 -0.75 4.49 4.33 3kqiA1 SER 33 HB2 0.05 0.08 0.05 -0.04 3.95 4.09 3kqiA1 SER 33 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 3kqiA1 CYS 34 H 0.20 0.18 -0.38 -0.55 8.50 7.95 3kqiA1 CYS 34 HA 0.11 0.18 0.62 -0.75 4.58 4.74 3kqiA1 CYS 34 HB2 0.27 0.02 0.16 -0.04 2.97 3.38 3kqiA1 CYS 34 HB3 0.21 -0.03 0.09 -0.04 2.97 3.20 3kqiA1 VAL 35 H 0.15 0.27 -0.19 -0.55 8.24 7.93 3kqiA1 VAL 35 HA 0.10 0.25 0.97 -0.75 4.13 4.70 3kqiA1 VAL 35 HB 0.11 0.02 0.12 -0.04 2.12 2.33 3kqiA1 VAL 35 HG13 0.09 -0.04 -0.11 -0.04 0.97 0.87 3kqiA1 VAL 35 HG23 0.11 0.06 -0.17 -0.04 0.95 0.90 3kqiA1 GLY 36 H 0.10 0.20 -0.10 -0.55 8.43 8.08 3kqiA1 GLY 36 HA2 0.07 0.00 0.25 -0.51 4.01 3.81 3kqiA1 GLY 36 HA3 0.06 0.08 0.39 -0.51 4.01 4.03 3kqiA1 VAL 37 H 0.11 0.46 0.07 -0.55 8.24 8.33 3kqiA1 VAL 37 HA 0.06 0.20 0.88 -0.75 4.13 4.52 3kqiA1 VAL 37 HB 0.11 -0.12 0.00 -0.04 2.12 2.08 3kqiA1 VAL 37 HG13 0.08 0.01 -0.22 -0.04 0.97 0.80 3kqiA1 VAL 37 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 3kqiA1 GLU 38 H 0.01 0.21 0.06 -0.55 8.60 8.33 3kqiA1 GLU 38 HA -0.03 0.11 0.63 -0.75 4.29 4.25 3kqiA1 GLU 38 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.06 3kqiA1 GLU 38 HB3 -0.06 -0.04 0.06 -0.04 1.99 1.90 3kqiA1 GLU 38 HG2 0.00 0.03 -0.09 -0.04 2.34 2.24 3kqiA1 GLU 38 HG3 0.00 0.06 -0.05 -0.04 2.34 2.31 3kqiA1 GLU 39 H -0.28 0.18 0.17 -0.55 8.60 8.13 3kqiA1 GLU 39 HA -1.80 0.10 0.36 -0.75 4.29 2.20 3kqiA1 GLU 39 HB2 -0.62 -0.03 0.17 -0.04 2.09 1.58 3kqiA1 GLU 39 HB3 -0.29 -0.00 0.15 -0.04 1.99 1.80 3kqiA1 GLU 39 HG2 -0.25 0.05 -0.14 -0.04 2.34 1.96 3kqiA1 GLU 39 HG3 -0.65 0.02 0.08 -0.04 2.34 1.75 3kqiA1 GLU 40 H -0.18 0.04 -0.19 -0.55 8.60 7.73 3kqiA1 GLU 40 HA -0.10 0.16 0.41 -0.75 4.29 4.00 3kqiA1 GLU 40 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.97 3kqiA1 GLU 40 HB3 -0.05 0.07 0.07 -0.04 1.99 2.05 3kqiA1 GLU 40 HG2 -0.08 -0.08 0.04 -0.04 2.34 2.18 3kqiA1 GLU 40 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 3kqiA1 GLU 41 H -0.12 0.22 -0.43 -0.55 8.60 7.73 3kqiA1 GLU 41 HA -0.03 0.17 0.73 -0.75 4.29 4.40 3kqiA1 GLU 41 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 3kqiA1 GLU 41 HB3 -0.03 -0.11 0.05 -0.04 1.99 1.85 3kqiA1 GLU 41 HG2 -0.02 0.23 -0.00 -0.04 2.34 2.50 3kqiA1 GLU 41 HG3 0.01 0.02 -0.30 -0.04 2.34 2.03 3kqiA1 ALA 42 H -0.12 0.29 -0.18 -0.55 8.40 7.84 3kqiA1 ALA 42 HA 0.03 -0.01 0.27 -0.75 4.34 3.88 3kqiA1 ALA 42 HB3 0.12 0.03 0.05 -0.04 1.41 1.56 3kqiA1 PRO 43 HA 0.04 0.09 0.47 -0.51 4.44 4.53 3kqiA1 PRO 43 HB2 0.02 0.04 -0.07 -0.04 2.28 2.22 3kqiA1 PRO 43 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3kqiA1 PRO 43 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3kqiA1 PRO 43 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 3kqiA1 PRO 43 HD2 -0.03 0.19 -0.49 -0.04 3.68 3.31 3kqiA1 PRO 43 HD3 -0.06 0.24 0.06 -0.04 3.65 3.85 3kqiA1 ASP 44 H 0.01 0.35 -0.42 -0.55 8.40 7.79 3kqiA1 ASP 44 HA 0.01 0.13 0.76 -0.75 4.63 4.78 3kqiA1 ASP 44 HB2 0.00 0.15 0.10 -0.04 2.71 2.92 3kqiA1 ASP 44 HB3 0.00 -0.07 0.09 -0.04 2.70 2.68 3kqiA1 ILE 45 H 0.03 0.47 -0.15 -0.55 8.25 8.05 3kqiA1 ILE 45 HA 0.03 0.08 0.73 -0.75 4.18 4.27 3kqiA1 ILE 45 HB 0.06 0.07 0.09 -0.04 1.89 2.06 3kqiA1 ILE 45 HG12 0.06 0.01 -0.11 -0.04 1.49 1.41 3kqiA1 ILE 45 HG13 0.04 0.05 -0.06 -0.04 1.21 1.19 3kqiA1 ILE 45 HG23 0.12 -0.01 -0.33 -0.04 0.93 0.67 3kqiA1 ILE 45 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.78 3kqiA1 ASP 46 H 0.00 0.47 0.17 -0.55 8.40 8.49 3kqiA1 ASP 46 HA 0.01 0.15 0.65 -0.75 4.63 4.68 3kqiA1 ASP 46 HB2 -0.00 -0.01 -0.30 -0.04 2.71 2.35 3kqiA1 ASP 46 HB3 -0.02 -0.12 -0.13 -0.04 2.70 2.38 3kqiA1 ILE 47 H -0.06 0.10 0.08 -0.55 8.25 7.82 3kqiA1 ILE 47 HA -0.07 0.19 0.86 -0.75 4.18 4.41 3kqiA1 ILE 47 HB -0.20 -0.03 0.15 -0.04 1.89 1.77 3kqiA1 ILE 47 HG12 -0.05 0.06 -0.05 -0.04 1.49 1.40 3kqiA1 ILE 47 HG13 -0.06 -0.08 -0.08 -0.04 1.21 0.95 3kqiA1 ILE 47 HG23 -0.34 0.01 -0.17 -0.04 0.93 0.38 3kqiA1 ILE 47 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.79 3kqiA1 TYR 48 H 0.03 0.26 0.13 -0.55 8.29 8.15 3kqiA1 TYR 48 HA -0.11 0.12 0.84 -0.75 4.56 4.65 3kqiA1 TYR 48 HB2 -0.05 0.07 -0.03 -0.04 3.06 3.01 3kqiA1 TYR 48 HB3 -0.08 0.21 0.14 -0.04 2.98 3.20 3kqiA1 TYR 48 HD2 -0.06 0.04 -0.35 -0.04 7.15 6.75 3kqiA1 TYR 48 HE2 -0.18 -0.02 -0.19 -0.04 6.85 6.42 3kqiA1 HIS 49 H -0.59 0.26 0.15 -0.55 8.41 7.69 3kqiA1 HIS 49 HA -0.43 -0.07 0.80 -0.75 4.63 4.18 3kqiA1 HIS 49 HB2 -0.25 0.07 -0.03 -0.04 3.26 3.01 3kqiA1 HIS 49 HB3 -0.22 -0.05 -0.20 -0.04 3.20 2.68 3kqiA1 HIS 49 HD2 -0.18 -0.14 0.02 -0.04 6.97 6.63 3kqiA1 HIS 49 HE1 -0.01 0.21 -0.07 -0.04 7.75 7.84 3kqiA1 CYS 50 H -0.40 -0.00 0.07 -0.55 8.50 7.62 3kqiA1 CYS 50 HA -0.52 0.22 0.44 -0.75 4.58 3.97 3kqiA1 CYS 50 HB2 -1.10 0.09 0.10 -0.04 2.97 2.02 3kqiA1 CYS 50 HB3 -1.03 0.03 0.06 -0.04 2.97 1.99 3kqiA1 PRO 51 HA -0.08 0.13 0.40 -0.51 4.44 4.38 3kqiA1 PRO 51 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.26 3kqiA1 PRO 51 HB3 -0.02 0.10 0.10 -0.04 2.02 2.15 3kqiA1 PRO 51 HG2 -0.01 0.08 0.12 -0.04 2.03 2.19 3kqiA1 PRO 51 HG3 -0.02 0.15 0.13 -0.04 2.03 2.25 3kqiA1 PRO 51 HD2 -0.27 0.03 0.19 -0.04 3.68 3.59 3kqiA1 PRO 51 HD3 -0.16 0.16 0.22 -0.04 3.65 3.84 3kqiA1 ASN 52 H -0.09 0.04 -0.23 -0.55 8.53 7.71 3kqiA1 ASN 52 HA -0.02 0.17 0.53 -0.75 4.76 4.68 3kqiA1 ASN 52 HB2 0.01 -0.10 0.06 -0.04 2.88 2.82 3kqiA1 ASN 52 HB3 0.01 0.07 -0.02 -0.04 2.79 2.81 3kqiA1 ASN 52 HD21 0.08 0.07 0.00 -0.04 7.03 7.13 3kqiA1 ASN 52 HD22 0.11 -0.04 -0.00 -0.04 7.74 7.77 3kqiA1 CYS 53 H -0.10 -0.01 -0.18 -0.55 8.50 7.67 3kqiA1 CYS 53 HA 0.02 0.12 0.39 -0.75 4.58 4.36 3kqiA1 CYS 53 HB2 -0.18 -0.09 0.08 -0.04 2.97 2.74 3kqiA1 CYS 53 HB3 -0.23 0.08 0.02 -0.04 2.97 2.79 3kqiA1 GLU 54 H -0.09 0.52 -0.36 -0.55 8.60 8.12 3kqiA1 GLU 54 HA -0.00 0.28 0.18 -0.75 4.29 3.99 3kqiA1 GLU 54 HB2 -0.05 0.19 -0.00 -0.04 2.09 2.19 3kqiA1 GLU 54 HB3 -0.03 -0.04 -0.20 -0.04 1.99 1.68 3kqiA1 GLU 54 HG2 -0.05 -0.05 -0.08 -0.04 2.34 2.11 3kqiA1 GLU 54 HG3 -0.12 0.18 -0.32 -0.04 2.34 2.04 3kqiA1 LYS 55 H -0.05 0.32 -0.42 -0.55 8.42 7.72 3kqiA1 LYS 55 HA -0.04 0.02 0.20 -0.75 4.32 3.76 3kqiA1 LYS 55 HB2 -0.04 0.10 0.09 -0.04 1.87 1.97 3kqiA1 LYS 55 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 3kqiA1 LYS 55 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 3kqiA1 LYS 55 HG3 -0.03 0.11 0.11 -0.04 1.46 1.60 3kqiA1 LYS 55 HD2 -0.02 0.03 0.09 -0.04 1.69 1.75 3kqiA1 LYS 55 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 3kqiA1 LYS 55 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3kqiA1 LYS 55 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 3kqiA1 THR 56 H -0.11 0.19 -0.30 -0.55 8.28 7.51 3kqiA1 THR 56 HA -0.14 0.24 1.06 -0.75 4.39 4.80 3kqiA1 THR 56 HB -0.33 -0.00 0.06 -0.04 4.32 4.01 3kqiA1 THR 56 HG23 -0.11 -0.01 -0.12 -0.04 1.22 0.94 3kqiA1 HIS 57 H -0.10 0.49 0.09 -0.55 8.41 8.35 3kqiA1 HIS 57 HA -0.08 0.16 0.78 -0.75 4.63 4.73 3kqiA1 HIS 57 HB2 -0.59 0.06 -0.02 -0.04 3.26 2.67 3kqiA1 HIS 57 HB3 -0.46 -0.03 0.08 -0.04 3.20 2.75 3kqiA1 HIS 57 HD2 -0.20 -0.07 0.05 -0.04 6.97 6.71 3kqiA1 HIS 57 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.62 3kqiA1 GLY 58 H -0.00 0.33 -0.07 -0.55 8.43 8.14 3kqiA1 GLY 58 HA2 0.03 -0.00 0.31 -0.51 4.01 3.83 3kqiA1 GLY 58 HA3 0.08 0.12 0.47 -0.51 4.01 4.17 3kqiA1 LYS 59 H 0.02 0.06 0.12 -0.55 8.42 8.07 3kqiA1 LYS 59 HA -0.00 -0.01 0.43 -0.75 4.32 3.99 3kqiA1 LYS 59 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 3kqiA1 LYS 59 HB3 -0.02 0.08 0.11 -0.04 1.79 1.92 3kqiA1 LYS 59 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 3kqiA1 LYS 59 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 3kqiA1 LYS 59 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 3kqiA1 LYS 59 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3kqiA1 LYS 59 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3kqiA1 LYS 59 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3kqiA1 SER 60 H -0.07 0.03 0.19 -0.55 8.46 8.06 3kqiA1 SER 60 HA -0.26 0.16 0.57 -0.75 4.49 4.22 3kqiA1 SER 60 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 3kqiA1 SER 60 HB3 0.01 0.12 0.14 -0.04 3.93 4.15 3kqiA1 THR 61 H -0.11 0.41 0.35 -0.55 8.28 8.38 3kqiA1 THR 61 HA -0.03 0.22 0.96 -0.75 4.39 4.79 3kqiA1 THR 61 HB -0.03 0.07 0.13 -0.04 4.32 4.45 3kqiA1 THR 61 HG23 -0.06 0.04 -0.04 -0.04 1.22 1.13 3kqiA1 LEU 62 H -0.01 0.18 0.18 -0.55 8.37 8.17 3kqiA1 LEU 62 HA 0.00 0.19 1.09 -0.75 4.35 4.88 3kqiA1 LEU 62 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 3kqiA1 LEU 62 HB3 -0.00 0.17 0.09 -0.04 1.64 1.85 3kqiA1 LEU 62 HG -0.00 -0.06 -0.12 -0.04 1.64 1.42 3kqiA1 LEU 62 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 3kqiA1 LEU 62 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 3kqiA1 LYS 63 H 0.00 0.72 0.23 -0.55 8.42 8.82 3kqiA1 LYS 63 HA -0.00 -0.04 0.60 -0.75 4.32 4.13 3kqiA1 LYS 63 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 3kqiA1 LYS 63 HB3 0.01 0.11 0.10 -0.04 1.79 1.97 3kqiA1 LYS 63 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.31 3kqiA1 LYS 63 HG3 0.01 0.02 -0.44 -0.04 1.46 1.01 3kqiA1 LYS 63 HD2 0.02 0.18 0.09 -0.04 1.69 1.94 3kqiA1 LYS 63 HD3 0.02 -0.06 0.07 -0.04 1.68 1.67 3kqiA1 LYS 63 HE2 0.02 -0.13 0.03 -0.04 2.99 2.87 3kqiA1 LYS 63 HE3 0.02 0.30 -0.10 -0.04 2.99 3.17 3kqiA1 LYS 64 H -0.00 0.10 0.22 -0.55 8.42 8.19 3kqiA1 LYS 64 HA -0.01 0.15 0.61 -0.75 4.32 4.32 3kqiA1 LYS 64 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 3kqiA1 LYS 64 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 3kqiA1 LYS 64 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.45 3kqiA1 LYS 64 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 3kqiA1 LYS 64 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 3kqiA1 LYS 64 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 3kqiA1 LYS 64 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3kqiA1 LYS 64 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 3kqiA1 LYS 65 H 0.00 0.16 -0.05 -0.55 8.42 7.98 3kqiA1 LYS 65 HA 0.00 0.16 0.66 -0.75 4.32 4.38 3kqiA1 LYS 65 HB2 0.02 0.02 0.04 -0.04 1.87 1.90 3kqiA1 LYS 65 HB3 0.01 0.05 -0.13 -0.04 1.79 1.68 3kqiA1 LYS 65 HG2 0.01 -0.12 0.00 -0.04 1.46 1.32 3kqiA1 LYS 65 HG3 0.02 0.03 -0.23 -0.04 1.46 1.24 3kqiA1 LYS 65 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 3kqiA1 LYS 65 HD3 0.01 0.01 -0.07 -0.04 1.68 1.58 3kqiA1 LYS 65 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3kqiA1 LYS 65 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 3kqiA1 ARG 66 H 0.02 0.24 0.14 -0.55 8.46 8.31 3kqiA1 ARG 66 HA 0.04 0.18 0.84 -0.75 4.34 4.64 3kqiA1 ARG 66 HB2 0.01 -0.05 -0.09 -0.04 1.90 1.73 3kqiA1 ARG 66 HB3 0.05 0.08 -0.11 -0.04 1.80 1.78 3kqiA1 ARG 66 HG2 0.00 -0.06 -0.53 -0.04 1.67 1.04 3kqiA1 ARG 66 HG3 -0.00 -0.02 -0.15 -0.04 1.67 1.45 3kqiA1 ARG 66 HD2 0.02 0.14 0.05 -0.04 3.22 3.38 3kqiA1 ARG 66 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 3kqiA1 THR 67 H 0.07 0.18 0.10 -0.55 8.28 8.09 3kqiA1 THR 67 HA 0.10 0.08 0.78 -0.75 4.39 4.60 3kqiA1 THR 67 HB 0.07 -0.00 0.13 -0.04 4.32 4.47 3kqiA1 THR 67 HG23 0.06 0.04 -0.11 -0.04 1.22 1.17 3kqiA1 TRP 68 H 0.23 0.16 0.16 -0.55 7.97 7.97 3kqiA1 TRP 68 HA -0.09 0.08 0.72 -0.75 4.62 4.57 3kqiA1 TRP 68 HB2 -0.11 0.02 0.03 -0.04 3.23 3.14 3kqiA1 TRP 68 HB3 -0.16 -0.00 0.11 -0.04 3.23 3.14 3kqiA1 TRP 68 HD1 -0.29 0.00 -0.03 -0.04 7.22 6.86 3kqiA1 TRP 68 HE1 -0.18 -0.00 -0.02 -0.04 10.20 9.95 3kqiA1 TRP 68 HE3 -0.09 0.10 0.11 -0.04 7.59 7.67 3kqiA1 TRP 68 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.35 3kqiA1 TRP 68 HZ3 -0.04 0.02 0.03 -0.04 7.13 7.10 3kqiA1 TRP 68 HH2 -0.02 0.00 0.01 -0.04 7.19 7.13 3kqiA1 HIS 69 H -0.63 0.07 0.02 -0.55 8.41 7.33 3kqiA1 HIS 69 HA -0.62 0.03 0.18 -0.75 4.63 3.47 3kqiA1 HIS 69 HB2 -0.20 0.37 0.49 -0.04 3.26 3.89 3kqiA1 HIS 69 HB3 -0.24 -0.03 0.10 -0.04 3.20 2.99 3kqiA1 HIS 69 HD2 -0.12 0.04 -0.05 -0.04 6.97 6.79 3kqiA1 HIS 69 HE1 -0.31 -0.00 -0.03 -0.04 7.75 7.36