============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 14.127 -6.566 -5.597 -99.200 -91.000 TYR 18 0.840 10.399 2.924 -1.205 -99.200 -91.000 PHE 39 1.000 4.465 -15.490 -8.002 -99.200 -91.000 TRP 45 1.040 -1.783 -10.588 -22.857 -99.200 -91.000 TRP6 45 1.020 -0.317 -9.303 -24.184 -99.200 -91.000 TYR 48 0.840 3.236 -11.513 -24.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqcA8 GLY -2 HA2 0.09 -0.06 0.19 -0.51 4.01 3.72 2aqcA8 GLY -2 HA3 0.08 -0.01 0.11 -0.51 4.01 3.68 2aqcA8 SER -1 H 0.06 0.16 0.07 -0.55 8.46 8.20 2aqcA8 SER -1 HA -0.08 0.17 0.94 -0.75 4.49 4.75 2aqcA8 SER -1 HB2 -0.06 0.00 0.01 -0.04 3.95 3.86 2aqcA8 SER -1 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.90 2aqcA8 HIS 0 H -0.23 0.20 0.11 -0.55 8.41 7.94 2aqcA8 HIS 0 HA 0.01 -0.02 0.28 -0.75 4.63 4.14 2aqcA8 HIS 0 HB2 0.01 0.24 -0.08 -0.04 3.26 3.39 2aqcA8 HIS 0 HB3 0.01 -0.01 0.22 -0.04 3.20 3.38 2aqcA8 HIS 0 HD2 0.02 0.04 -0.15 -0.04 6.97 6.83 2aqcA8 HIS 0 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2aqcA8 MET 1 H 0.01 0.11 -0.66 -0.55 8.47 7.38 2aqcA8 MET 1 HA -0.01 0.22 0.78 -0.75 4.52 4.76 2aqcA8 MET 1 HB2 -0.04 0.06 -0.15 -0.04 2.15 1.98 2aqcA8 MET 1 HB3 -0.01 0.01 -0.10 -0.04 2.03 1.89 2aqcA8 MET 1 HG2 -0.11 -0.03 -0.06 -0.04 2.63 2.38 2aqcA8 MET 1 HG3 -0.06 0.01 -0.29 -0.04 2.56 2.18 2aqcA8 MET 1 HE3 -0.48 -0.04 0.01 -0.04 2.10 1.55 2aqcA8 VAL 2 H 0.00 0.28 0.02 -0.55 8.24 7.99 2aqcA8 VAL 2 HA 0.01 0.03 0.24 -0.75 4.13 3.65 2aqcA8 VAL 2 HB -0.01 0.17 0.04 -0.04 2.12 2.27 2aqcA8 VAL 2 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2aqcA8 VAL 2 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 2aqcA8 GLU 3 H 0.04 0.07 -0.20 -0.55 8.60 7.95 2aqcA8 GLU 3 HA 0.01 0.25 0.66 -0.75 4.29 4.45 2aqcA8 GLU 3 HB2 0.01 -0.04 -0.12 -0.04 2.09 1.90 2aqcA8 GLU 3 HB3 0.05 -0.02 -0.03 -0.04 1.99 1.95 2aqcA8 GLU 3 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 2aqcA8 GLU 3 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.21 2aqcA8 MET 4 H 0.05 0.09 -0.03 -0.55 8.47 8.03 2aqcA8 MET 4 HA 0.04 0.16 0.79 -0.75 4.52 4.75 2aqcA8 MET 4 HB2 0.10 -0.00 0.00 -0.04 2.15 2.20 2aqcA8 MET 4 HB3 0.10 -0.09 -0.02 -0.04 2.03 1.98 2aqcA8 MET 4 HG2 0.05 -0.02 0.05 -0.04 2.63 2.67 2aqcA8 MET 4 HG3 0.04 0.18 -0.24 -0.04 2.56 2.50 2aqcA8 MET 4 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 2aqcA8 ARG 5 H 0.02 0.18 0.08 -0.55 8.46 8.19 2aqcA8 ARG 5 HA 0.01 0.09 0.37 -0.75 4.34 4.05 2aqcA8 ARG 5 HB2 0.00 0.02 0.07 -0.04 1.90 1.96 2aqcA8 ARG 5 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 2aqcA8 ARG 5 HG2 0.02 0.00 0.06 -0.04 1.67 1.71 2aqcA8 ARG 5 HG3 0.02 -0.02 -0.10 -0.04 1.67 1.53 2aqcA8 ARG 5 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 2aqcA8 ARG 5 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2aqcA8 MET 6 H 0.05 -0.12 -0.49 -0.55 8.47 7.36 2aqcA8 MET 6 HA -0.00 0.01 0.35 -0.75 4.52 4.13 2aqcA8 MET 6 HB2 0.11 -0.07 0.03 -0.04 2.15 2.17 2aqcA8 MET 6 HB3 0.21 0.03 -0.09 -0.04 2.03 2.14 2aqcA8 MET 6 HG2 0.15 0.07 0.08 -0.04 2.63 2.89 2aqcA8 MET 6 HG3 0.05 0.04 -0.08 -0.04 2.56 2.53 2aqcA8 MET 6 HE3 0.10 -0.05 -0.18 -0.04 2.10 1.93 2aqcA8 LYS 7 H -0.13 0.48 0.37 -0.55 8.42 8.59 2aqcA8 LYS 7 HA -0.25 0.21 0.83 -0.75 4.32 4.36 2aqcA8 LYS 7 HB2 -0.13 -0.05 -0.32 -0.04 1.87 1.32 2aqcA8 LYS 7 HB3 -0.10 0.10 -0.22 -0.04 1.79 1.54 2aqcA8 LYS 7 HG2 -0.09 0.18 0.09 -0.04 1.46 1.60 2aqcA8 LYS 7 HG3 -0.09 -0.15 -0.30 -0.04 1.46 0.88 2aqcA8 LYS 7 HD2 -0.05 0.13 -0.10 -0.04 1.69 1.64 2aqcA8 LYS 7 HD3 -0.04 -0.20 -0.13 -0.04 1.68 1.27 2aqcA8 LYS 7 HE2 -0.05 -0.07 -0.22 -0.04 2.99 2.61 2aqcA8 LYS 7 HE3 -0.06 -0.04 -0.34 -0.04 2.99 2.51 2aqcA8 LYS 8 H -0.24 0.80 0.23 -0.55 8.42 8.65 2aqcA8 LYS 8 HA -0.26 0.27 0.79 -0.75 4.32 4.37 2aqcA8 LYS 8 HB2 -0.86 -0.00 -0.28 -0.04 1.87 0.69 2aqcA8 LYS 8 HB3 -0.19 0.08 -0.07 -0.04 1.79 1.57 2aqcA8 LYS 8 HG2 -0.02 -0.07 -0.32 -0.04 1.46 1.02 2aqcA8 LYS 8 HG3 0.08 -0.07 -0.82 -0.04 1.46 0.61 2aqcA8 LYS 8 HD2 0.14 0.22 -0.07 -0.04 1.69 1.94 2aqcA8 LYS 8 HD3 0.31 -0.02 -0.13 -0.04 1.68 1.80 2aqcA8 LYS 8 HE2 0.00 -0.01 -0.18 -0.04 2.99 2.76 2aqcA8 LYS 8 HE3 0.03 0.03 -0.15 -0.04 2.99 2.86 2aqcA8 CYS 9 H -0.05 0.46 0.20 -0.55 8.50 8.55 2aqcA8 CYS 9 HA -0.04 0.22 0.61 -0.75 4.58 4.61 2aqcA8 CYS 9 HB2 -0.02 0.13 0.18 -0.04 2.97 3.22 2aqcA8 CYS 9 HB3 -0.01 -0.47 0.38 -0.04 2.97 2.83 2aqcA8 PRO 10 HA -0.02 0.15 0.31 -0.51 4.44 4.37 2aqcA8 PRO 10 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 2aqcA8 PRO 10 HB3 -0.02 0.08 0.07 -0.04 2.02 2.11 2aqcA8 PRO 10 HG2 -0.02 0.01 -0.00 -0.04 2.03 1.97 2aqcA8 PRO 10 HG3 -0.03 0.07 0.02 -0.04 2.03 2.06 2aqcA8 PRO 10 HD2 -0.03 0.16 0.30 -0.04 3.68 4.08 2aqcA8 PRO 10 HD3 -0.04 0.18 0.42 -0.04 3.65 4.17 2aqcA8 LYS 11 H -0.01 -0.13 -0.58 -0.55 8.42 7.15 2aqcA8 LYS 11 HA -0.01 0.24 0.73 -0.75 4.32 4.53 2aqcA8 LYS 11 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 2aqcA8 LYS 11 HB3 -0.00 -0.01 -0.08 -0.04 1.79 1.65 2aqcA8 LYS 11 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2aqcA8 LYS 11 HG3 -0.01 0.05 0.02 -0.04 1.46 1.49 2aqcA8 LYS 11 HD2 -0.01 0.09 -0.09 -0.04 1.69 1.64 2aqcA8 LYS 11 HD3 -0.01 -0.08 -0.21 -0.04 1.68 1.34 2aqcA8 LYS 11 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 2aqcA8 LYS 11 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2aqcA8 CYS 12 H -0.00 -0.17 -0.05 -0.55 8.50 7.74 2aqcA8 CYS 12 HA 0.00 0.29 0.91 -0.75 4.58 5.03 2aqcA8 CYS 12 HB2 0.01 -0.21 0.15 -0.04 2.97 2.88 2aqcA8 CYS 12 HB3 0.01 0.09 0.02 -0.04 2.97 3.05 2aqcA8 GLY 13 H 0.01 -0.23 0.28 -0.55 8.43 7.94 2aqcA8 GLY 13 HA2 0.03 0.15 0.25 -0.51 4.01 3.93 2aqcA8 GLY 13 HA3 0.03 0.26 0.93 -0.51 4.01 4.73 2aqcA8 LEU 14 H 0.02 -0.16 0.27 -0.55 8.37 7.95 2aqcA8 LEU 14 HA 0.08 0.22 0.84 -0.75 4.35 4.73 2aqcA8 LEU 14 HB2 0.03 0.08 0.07 -0.04 1.64 1.78 2aqcA8 LEU 14 HB3 0.02 -0.17 0.21 -0.04 1.64 1.65 2aqcA8 LEU 14 HG 0.03 0.01 -0.36 -0.04 1.64 1.28 2aqcA8 LEU 14 HD13 0.06 0.03 0.10 -0.04 0.93 1.07 2aqcA8 LEU 14 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2aqcA8 TYR 15 H 0.21 0.16 0.23 -0.55 8.29 8.34 2aqcA8 TYR 15 HA -0.00 0.30 0.84 -0.75 4.56 4.95 2aqcA8 TYR 15 HB2 0.00 -0.02 0.18 -0.04 3.06 3.18 2aqcA8 TYR 15 HB3 0.00 -0.02 -0.00 -0.04 2.98 2.92 2aqcA8 TYR 15 HD2 0.00 -0.04 -0.07 -0.04 7.15 7.00 2aqcA8 TYR 15 HE2 -0.00 0.00 -0.12 -0.04 6.85 6.70 2aqcA8 THR 16 H -0.08 0.72 0.40 -0.55 8.28 8.78 2aqcA8 THR 16 HA 0.05 0.10 0.44 -0.75 4.39 4.22 2aqcA8 THR 16 HB 0.02 0.27 -0.08 -0.04 4.32 4.49 2aqcA8 THR 16 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.89 2aqcA8 LEU 17 H 0.01 0.17 0.21 -0.55 8.37 8.21 2aqcA8 LEU 17 HA -0.02 0.23 0.92 -0.75 4.35 4.73 2aqcA8 LEU 17 HB2 0.01 0.03 0.03 -0.04 1.64 1.68 2aqcA8 LEU 17 HB3 0.00 0.07 0.13 -0.04 1.64 1.81 2aqcA8 LEU 17 HG 0.03 -0.09 -0.45 -0.04 1.64 1.09 2aqcA8 LEU 17 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 2aqcA8 LEU 17 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2aqcA8 LYS 18 H -0.01 0.02 0.12 -0.55 8.42 8.00 2aqcA8 LYS 18 HA -0.01 0.22 0.57 -0.75 4.32 4.35 2aqcA8 LYS 18 HB2 -0.00 0.06 0.12 -0.04 1.87 2.00 2aqcA8 LYS 18 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 2aqcA8 LYS 18 HG2 0.00 0.03 -0.01 -0.04 1.46 1.43 2aqcA8 LYS 18 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 2aqcA8 LYS 18 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2aqcA8 LYS 18 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2aqcA8 LYS 18 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2aqcA8 LYS 18 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 2aqcA8 GLU 19 H -0.02 0.01 -0.60 -0.55 8.60 7.44 2aqcA8 GLU 19 HA -0.03 0.05 0.16 -0.75 4.29 3.71 2aqcA8 GLU 19 HB2 -0.01 0.24 -0.00 -0.04 2.09 2.27 2aqcA8 GLU 19 HB3 -0.02 0.00 0.15 -0.04 1.99 2.08 2aqcA8 GLU 19 HG2 -0.02 -0.02 -0.17 -0.04 2.34 2.08 2aqcA8 GLU 19 HG3 -0.01 0.06 -0.29 -0.04 2.34 2.06 2aqcA8 ILE 20 H -0.02 -0.01 -0.75 -0.55 8.25 6.93 2aqcA8 ILE 20 HA -0.02 0.08 0.58 -0.75 4.18 4.07 2aqcA8 ILE 20 HB -0.01 -0.01 -0.19 -0.04 1.89 1.64 2aqcA8 ILE 20 HG12 -0.01 0.08 -0.69 -0.04 1.49 0.83 2aqcA8 ILE 20 HG13 -0.01 0.00 -0.15 -0.04 1.21 1.01 2aqcA8 ILE 20 HG23 -0.01 -0.02 -0.39 -0.04 0.93 0.48 2aqcA8 ILE 20 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 2aqcA8 CYS 21 H -0.01 0.46 -0.11 -0.55 8.50 8.29 2aqcA8 CYS 21 HA -0.01 0.21 0.70 -0.75 4.58 4.73 2aqcA8 CYS 21 HB2 -0.01 0.12 0.14 -0.04 2.97 3.17 2aqcA8 CYS 21 HB3 -0.01 -0.28 0.35 -0.04 2.97 2.99 2aqcA8 PRO 22 HA -0.00 0.14 0.29 -0.51 4.44 4.36 2aqcA8 PRO 22 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2aqcA8 PRO 22 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2aqcA8 PRO 22 HG2 0.01 0.03 0.01 -0.04 2.03 2.03 2aqcA8 PRO 22 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2aqcA8 PRO 22 HD2 0.00 0.01 0.25 -0.04 3.68 3.91 2aqcA8 PRO 22 HD3 -0.00 0.39 0.27 -0.04 3.65 4.26 2aqcA8 LYS 23 H 0.00 -0.11 -0.57 -0.55 8.42 7.19 2aqcA8 LYS 23 HA 0.00 0.20 0.58 -0.75 4.32 4.35 2aqcA8 LYS 23 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 2aqcA8 LYS 23 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2aqcA8 LYS 23 HG2 0.00 0.05 -0.03 -0.04 1.46 1.45 2aqcA8 LYS 23 HG3 0.01 0.05 0.00 -0.04 1.46 1.47 2aqcA8 LYS 23 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2aqcA8 LYS 23 HD3 0.01 -0.09 -0.00 -0.04 1.68 1.56 2aqcA8 LYS 23 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2aqcA8 LYS 23 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 2aqcA8 CYS 24 H -0.00 -0.13 0.03 -0.55 8.50 7.86 2aqcA8 CYS 24 HA -0.00 0.27 0.81 -0.75 4.58 4.90 2aqcA8 CYS 24 HB2 -0.00 0.08 0.00 -0.04 2.97 3.01 2aqcA8 CYS 24 HB3 -0.00 0.02 -0.00 -0.04 2.97 2.94 2aqcA8 GLY 25 H -0.00 -0.10 0.16 -0.55 8.43 7.94 2aqcA8 GLY 25 HA2 -0.00 0.13 0.25 -0.51 4.01 3.88 2aqcA8 GLY 25 HA3 -0.00 0.22 0.85 -0.51 4.01 4.57 2aqcA8 GLU 26 H -0.01 -0.10 0.19 -0.55 8.60 8.13 2aqcA8 GLU 26 HA -0.01 0.25 0.93 -0.75 4.29 4.71 2aqcA8 GLU 26 HB2 -0.01 0.08 -0.04 -0.04 2.09 2.08 2aqcA8 GLU 26 HB3 -0.01 -0.17 0.10 -0.04 1.99 1.88 2aqcA8 GLU 26 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.22 2aqcA8 GLU 26 HG3 -0.02 0.27 -0.23 -0.04 2.34 2.32 2aqcA8 LYS 27 H -0.01 0.17 0.17 -0.55 8.42 8.18 2aqcA8 LYS 27 HA -0.02 0.13 0.54 -0.75 4.32 4.22 2aqcA8 LYS 27 HB2 -0.02 0.16 0.08 -0.04 1.87 2.04 2aqcA8 LYS 27 HB3 -0.01 0.01 0.18 -0.04 1.79 1.92 2aqcA8 LYS 27 HG2 -0.02 -0.12 0.10 -0.04 1.46 1.38 2aqcA8 LYS 27 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 2aqcA8 LYS 27 HD2 -0.01 0.04 0.07 -0.04 1.69 1.75 2aqcA8 LYS 27 HD3 -0.01 -0.05 0.14 -0.04 1.68 1.72 2aqcA8 LYS 27 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2aqcA8 LYS 27 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2aqcA8 THR 28 H -0.03 0.32 -0.30 -0.55 8.28 7.72 2aqcA8 THR 28 HA -0.05 0.08 0.53 -0.75 4.39 4.20 2aqcA8 THR 28 HB -0.09 0.04 -0.37 -0.04 4.32 3.86 2aqcA8 THR 28 HG23 -0.05 0.00 -0.35 -0.04 1.22 0.78 2aqcA8 VAL 29 H -0.07 0.77 0.27 -0.55 8.24 8.66 2aqcA8 VAL 29 HA -0.05 0.15 0.85 -0.75 4.13 4.32 2aqcA8 VAL 29 HB -0.04 0.02 0.06 -0.04 2.12 2.12 2aqcA8 VAL 29 HG13 -0.03 0.03 -0.22 -0.04 0.97 0.70 2aqcA8 VAL 29 HG23 -0.04 0.06 -0.05 -0.04 0.95 0.87 2aqcA8 ILE 30 H -0.05 0.13 0.14 -0.55 8.25 7.93 2aqcA8 ILE 30 HA -0.10 0.09 0.59 -0.75 4.18 4.01 2aqcA8 ILE 30 HB -0.03 0.03 0.18 -0.04 1.89 2.02 2aqcA8 ILE 30 HG12 -0.04 -0.08 0.14 -0.04 1.49 1.47 2aqcA8 ILE 30 HG13 -0.03 -0.00 0.06 -0.04 1.21 1.20 2aqcA8 ILE 30 HG23 -0.02 0.02 0.04 -0.04 0.93 0.92 2aqcA8 ILE 30 HD13 -0.05 0.04 -0.00 -0.04 0.88 0.83 2aqcA8 PRO 31 HA -0.03 0.08 0.38 -0.51 4.44 4.37 2aqcA8 PRO 31 HB2 0.07 0.02 -0.04 -0.04 2.28 2.28 2aqcA8 PRO 31 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2aqcA8 PRO 31 HG2 0.07 0.03 0.00 -0.04 2.03 2.08 2aqcA8 PRO 31 HG3 -0.37 -0.02 -0.09 -0.04 2.03 1.51 2aqcA8 PRO 31 HD2 -0.14 0.20 0.32 -0.04 3.68 4.01 2aqcA8 PRO 31 HD3 -0.25 0.06 0.40 -0.04 3.65 3.82 2aqcA8 LYS 32 H -0.00 -0.03 -0.26 -0.55 8.42 7.57 2aqcA8 LYS 32 HA 0.02 0.04 0.41 -0.75 4.32 4.03 2aqcA8 LYS 32 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 2aqcA8 LYS 32 HB3 0.01 0.15 0.06 -0.04 1.79 1.96 2aqcA8 LYS 32 HG2 0.05 -0.19 0.06 -0.04 1.46 1.34 2aqcA8 LYS 32 HG3 0.07 0.11 0.16 -0.04 1.46 1.75 2aqcA8 LYS 32 HD2 0.08 0.00 0.05 -0.04 1.69 1.78 2aqcA8 LYS 32 HD3 0.07 -0.10 0.07 -0.04 1.68 1.67 2aqcA8 LYS 32 HE2 0.13 -0.12 -0.01 -0.04 2.99 2.95 2aqcA8 LYS 32 HE3 0.13 0.07 -0.00 -0.04 2.99 3.14 2aqcA8 PRO 33 HA -0.01 0.07 0.45 -0.51 4.44 4.45 2aqcA8 PRO 33 HB2 -0.01 0.09 0.07 -0.04 2.28 2.38 2aqcA8 PRO 33 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2aqcA8 PRO 33 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2aqcA8 PRO 33 HG3 0.03 0.00 0.09 -0.04 2.03 2.11 2aqcA8 PRO 33 HD2 0.03 0.19 0.37 -0.04 3.68 4.23 2aqcA8 PRO 33 HD3 0.01 0.06 0.25 -0.04 3.65 3.93 2aqcA8 PRO 34 HA -0.04 0.07 0.41 -0.51 4.44 4.37 2aqcA8 PRO 34 HB2 -0.01 0.07 0.10 -0.04 2.28 2.40 2aqcA8 PRO 34 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2aqcA8 PRO 34 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2aqcA8 PRO 34 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 2aqcA8 PRO 34 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 2aqcA8 PRO 34 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2aqcA8 LYS 35 H -0.06 0.06 0.13 -0.55 8.42 8.00 2aqcA8 LYS 35 HA -0.35 0.24 0.79 -0.75 4.32 4.25 2aqcA8 LYS 35 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.77 2aqcA8 LYS 35 HB3 -0.08 0.02 -0.00 -0.04 1.79 1.68 2aqcA8 LYS 35 HG2 -0.18 0.04 -0.01 -0.04 1.46 1.27 2aqcA8 LYS 35 HG3 -0.09 0.04 -0.11 -0.04 1.46 1.26 2aqcA8 LYS 35 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 2aqcA8 LYS 35 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 2aqcA8 LYS 35 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 2aqcA8 LYS 35 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 2aqcA8 PHE 36 H -0.39 0.15 0.09 -0.55 8.34 7.64 2aqcA8 PHE 36 HA 0.03 0.09 0.47 -0.75 4.62 4.46 2aqcA8 PHE 36 HB2 0.02 -0.02 0.18 -0.04 3.15 3.29 2aqcA8 PHE 36 HB3 0.02 0.02 0.01 -0.04 3.06 3.07 2aqcA8 PHE 36 HD2 0.02 0.01 -0.00 -0.04 7.28 7.26 2aqcA8 PHE 36 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 2aqcA8 PHE 36 HZ 0.02 0.01 0.00 -0.04 7.32 7.30 2aqcA8 SER 37 H 0.14 0.29 0.28 -0.55 8.46 8.62 2aqcA8 SER 37 HA 0.08 0.17 0.96 -0.75 4.49 4.95 2aqcA8 SER 37 HB2 0.04 0.08 -0.04 -0.04 3.95 3.99 2aqcA8 SER 37 HB3 0.06 0.10 0.12 -0.04 3.93 4.16 2aqcA8 LEU 38 H 0.06 0.19 0.16 -0.55 8.37 8.22 2aqcA8 LEU 38 HA 0.06 0.19 0.56 -0.75 4.35 4.40 2aqcA8 LEU 38 HB2 0.04 0.03 0.07 -0.04 1.64 1.73 2aqcA8 LEU 38 HB3 0.04 -0.01 0.05 -0.04 1.64 1.67 2aqcA8 LEU 38 HG 0.03 0.03 0.00 -0.04 1.64 1.66 2aqcA8 LEU 38 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2aqcA8 LEU 38 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 2aqcA8 GLU 39 H 0.04 0.01 -0.04 -0.55 8.60 8.06 2aqcA8 GLU 39 HA 0.04 0.11 0.34 -0.75 4.29 4.03 2aqcA8 GLU 39 HB2 0.03 -0.03 0.01 -0.04 2.09 2.07 2aqcA8 GLU 39 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 2aqcA8 GLU 39 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 2aqcA8 GLU 39 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 2aqcA8 ASP 40 H 0.06 0.02 -0.56 -0.55 8.40 7.38 2aqcA8 ASP 40 HA 0.06 -0.01 0.36 -0.75 4.63 4.29 2aqcA8 ASP 40 HB2 0.09 0.28 0.11 -0.04 2.71 3.15 2aqcA8 ASP 40 HB3 0.12 -0.16 -0.00 -0.04 2.70 2.62 2aqcA8 ARG 41 H 0.08 0.14 0.26 -0.55 8.46 8.39 2aqcA8 ARG 41 HA 0.13 0.18 0.46 -0.75 4.34 4.36 2aqcA8 ARG 41 HB2 0.08 -0.07 0.19 -0.04 1.90 2.06 2aqcA8 ARG 41 HB3 0.23 0.02 0.03 -0.04 1.80 2.04 2aqcA8 ARG 41 HG2 0.08 0.06 0.10 -0.04 1.67 1.87 2aqcA8 ARG 41 HG3 0.04 0.02 0.13 -0.04 1.67 1.82 2aqcA8 ARG 41 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 2aqcA8 ARG 41 HD3 0.08 0.00 0.04 -0.04 3.22 3.30 2aqcA8 TRP 42 H 0.29 0.10 -0.10 -0.55 7.97 7.71 2aqcA8 TRP 42 HA 0.06 0.20 0.81 -0.75 4.62 4.94 2aqcA8 TRP 42 HB2 -0.03 0.01 0.06 -0.04 3.23 3.23 2aqcA8 TRP 42 HB3 -0.00 0.02 0.14 -0.04 3.23 3.34 2aqcA8 TRP 42 HD1 -0.02 -0.03 -0.43 -0.04 7.22 6.70 2aqcA8 TRP 42 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.07 2aqcA8 TRP 42 HE3 -0.34 -0.00 -0.02 -0.04 7.59 7.19 2aqcA8 TRP 42 HZ2 -0.18 0.01 -0.01 -0.04 7.44 7.22 2aqcA8 TRP 42 HZ3 -0.47 0.04 -0.02 -0.04 7.13 6.63 2aqcA8 TRP 42 HH2 -0.29 0.02 -0.01 -0.04 7.19 6.86 2aqcA8 GLY 43 H 0.19 0.37 -0.74 -0.55 8.43 7.70 2aqcA8 GLY 43 HA2 0.15 0.07 0.37 -0.51 4.01 4.09 2aqcA8 GLY 43 HA3 0.12 0.18 0.28 -0.51 4.01 4.08 2aqcA8 LYS 44 H 0.10 0.17 -0.29 -0.55 8.42 7.85 2aqcA8 LYS 44 HA 0.03 0.18 0.64 -0.75 4.32 4.42 2aqcA8 LYS 44 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 2aqcA8 LYS 44 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 2aqcA8 LYS 44 HG2 0.02 0.02 -0.06 -0.04 1.46 1.41 2aqcA8 LYS 44 HG3 0.05 0.03 -0.00 -0.04 1.46 1.50 2aqcA8 LYS 44 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2aqcA8 LYS 44 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2aqcA8 LYS 44 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2aqcA8 LYS 44 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2aqcA8 TYR 45 H 0.08 0.05 -0.26 -0.55 8.29 7.61 2aqcA8 TYR 45 HA -0.22 0.05 0.30 -0.75 4.56 3.95 2aqcA8 TYR 45 HB2 -0.71 -0.02 0.11 -0.04 3.06 2.40 2aqcA8 TYR 45 HB3 -0.23 0.16 0.08 -0.04 2.98 2.95 2aqcA8 TYR 45 HD2 -0.42 0.01 -0.20 -0.04 7.15 6.50 2aqcA8 TYR 45 HE2 -0.21 0.01 -0.05 -0.04 6.85 6.55 2aqcA8 ARG 46 H 0.13 0.23 -0.69 -0.55 8.46 7.58 2aqcA8 ARG 46 HA 0.12 0.03 0.29 -0.75 4.34 4.02 2aqcA8 ARG 46 HB2 0.14 0.03 0.05 -0.04 1.90 2.07 2aqcA8 ARG 46 HB3 0.08 0.09 -0.02 -0.04 1.80 1.91 2aqcA8 ARG 46 HG2 0.06 0.00 -0.12 -0.04 1.67 1.57 2aqcA8 ARG 46 HG3 0.09 -0.03 0.05 -0.04 1.67 1.74 2aqcA8 ARG 46 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 2aqcA8 ARG 46 HD3 0.11 -0.01 0.01 -0.04 3.22 3.29 2aqcA8 ARG 47 H -0.04 0.50 -0.37 -0.55 8.46 8.00 2aqcA8 ARG 47 HA -0.04 0.03 0.41 -0.75 4.34 3.99 2aqcA8 ARG 47 HB2 -0.07 0.24 0.15 -0.04 1.90 2.18 2aqcA8 ARG 47 HB3 -0.07 -0.03 -0.02 -0.04 1.80 1.64 2aqcA8 ARG 47 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 2aqcA8 ARG 47 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 2aqcA8 ARG 47 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2aqcA8 ARG 47 HD3 -0.03 0.01 0.06 -0.04 3.22 3.22 2aqcA8 MET 48 H -0.28 0.35 -0.31 -0.55 8.47 7.68 2aqcA8 MET 48 HA -0.18 0.21 0.78 -0.75 4.52 4.57 2aqcA8 MET 48 HB2 -0.47 0.00 0.10 -0.04 2.15 1.74 2aqcA8 MET 48 HB3 -0.37 -0.04 0.17 -0.04 2.03 1.75 2aqcA8 MET 48 HG2 -0.16 -0.02 -0.14 -0.04 2.63 2.27 2aqcA8 MET 48 HG3 -0.18 -0.05 -0.01 -0.04 2.56 2.28 2aqcA8 MET 48 HE3 -0.08 0.03 0.00 -0.04 2.10 2.01 2aqcA8 LEU 49 H -0.17 0.39 -0.59 -0.55 8.37 7.46 2aqcA8 LEU 49 HA -0.14 0.01 0.39 -0.75 4.35 3.85 2aqcA8 LEU 49 HB2 0.03 -0.04 0.14 -0.04 1.64 1.72 2aqcA8 LEU 49 HB3 -0.01 0.07 0.08 -0.04 1.64 1.74 2aqcA8 LEU 49 HG 0.05 -0.03 -0.08 -0.04 1.64 1.53 2aqcA8 LEU 49 HD13 0.19 -0.02 0.04 -0.04 0.93 1.10 2aqcA8 LEU 49 HD23 0.07 -0.02 -0.00 -0.04 0.89 0.90 2aqcA8 LYS 50 H -0.08 0.22 -0.32 -0.55 8.42 7.68 2aqcA8 LYS 50 HA -0.03 0.13 0.70 -0.75 4.32 4.36 2aqcA8 LYS 50 HB2 -0.02 0.06 -0.08 -0.04 1.87 1.78 2aqcA8 LYS 50 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 2aqcA8 LYS 50 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.31 2aqcA8 LYS 50 HG3 0.01 0.26 -0.51 -0.04 1.46 1.17 2aqcA8 LYS 50 HD2 0.01 0.02 -0.18 -0.04 1.69 1.50 2aqcA8 LYS 50 HD3 -0.02 -0.01 -0.15 -0.04 1.68 1.46 2aqcA8 LYS 50 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2aqcA8 LYS 50 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2aqcA8 ARG 51 H -0.02 0.08 0.10 -0.55 8.46 8.07 2aqcA8 ARG 51 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2aqcA8 ARG 51 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 2aqcA8 ARG 51 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.68 2aqcA8 ARG 51 HG2 -0.02 0.02 0.05 -0.04 1.67 1.67 2aqcA8 ARG 51 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 2aqcA8 ARG 51 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2aqcA8 ARG 51 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.16 2aqcA8 ALA 52 H -0.04 0.15 0.14 -0.55 8.40 8.11 2aqcA8 ALA 52 HA -0.02 0.12 0.85 -0.75 4.34 4.53 2aqcA8 ALA 52 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2aqcA8 LEU 53 H -0.02 0.22 0.08 -0.55 8.37 8.10 2aqcA8 LEU 53 HA -0.02 0.19 0.97 -0.75 4.35 4.74 2aqcA8 LEU 53 HB2 -0.02 0.03 -0.05 -0.04 1.64 1.57 2aqcA8 LEU 53 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 2aqcA8 LEU 53 HG -0.01 -0.07 -0.38 -0.04 1.64 1.15 2aqcA8 LEU 53 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2aqcA8 LEU 53 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2aqcA8 LYS 54 H -0.02 0.26 0.10 -0.55 8.42 8.21 2aqcA8 LYS 54 HA -0.01 0.13 0.99 -0.75 4.32 4.67 2aqcA8 LYS 54 HB2 -0.01 0.00 0.00 -0.04 1.87 1.82 2aqcA8 LYS 54 HB3 -0.02 0.05 -0.08 -0.04 1.79 1.70 2aqcA8 LYS 54 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 2aqcA8 LYS 54 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2aqcA8 LYS 54 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2aqcA8 LYS 54 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 2aqcA8 LYS 54 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2aqcA8 LYS 54 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2aqcA8 ASN 55 H -0.01 0.17 0.13 -0.55 8.53 8.27 2aqcA8 ASN 55 HA -0.01 0.19 0.65 -0.75 4.76 4.85 2aqcA8 ASN 55 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 2aqcA8 ASN 55 HB3 -0.01 0.04 0.02 -0.04 2.79 2.80 2aqcA8 ASN 55 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.90 2aqcA8 ASN 55 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2aqcA8 LYS 56 H -0.01 0.02 -0.00 -0.55 8.42 7.88 2aqcA8 LYS 56 HA -0.01 0.03 0.52 -0.75 4.32 4.11 2aqcA8 LYS 56 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2aqcA8 LYS 56 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 2aqcA8 LYS 56 HG2 -0.01 0.05 0.01 -0.04 1.46 1.48 2aqcA8 LYS 56 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2aqcA8 LYS 56 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2aqcA8 LYS 56 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.57 2aqcA8 LYS 56 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 2aqcA8 LYS 56 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2aqcA8 ASN 57 H -0.01 0.17 0.29 -0.55 8.53 8.44 2aqcA8 ASN 57 HA -0.01 0.21 0.75 -0.75 4.76 4.96 2aqcA8 ASN 57 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.93 2aqcA8 ASN 57 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 2aqcA8 ASN 57 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 2aqcA8 ASN 57 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2aqcA8 LYS 58 H -0.01 0.03 0.11 -0.55 8.42 8.01 2aqcA8 LYS 58 HA -0.01 0.11 0.33 -0.75 4.32 4.00 2aqcA8 LYS 58 HB2 -0.01 -0.08 0.10 -0.04 1.87 1.84 2aqcA8 LYS 58 HB3 -0.01 0.08 -0.03 -0.04 1.79 1.79 2aqcA8 LYS 58 HG2 -0.00 0.04 0.03 -0.04 1.46 1.48 2aqcA8 LYS 58 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 2aqcA8 LYS 58 HD2 -0.01 -0.15 0.11 -0.04 1.69 1.61 2aqcA8 LYS 58 HD3 -0.00 0.02 0.06 -0.04 1.68 1.71 2aqcA8 LYS 58 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2aqcA8 LYS 58 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 2aqcA8 ALA 59 H -0.01 -0.07 -0.65 -0.55 8.40 7.13 2aqcA8 ALA 59 HA -0.01 0.10 0.41 -0.75 4.34 4.09 2aqcA8 ALA 59 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.29 2aqcA8 GLU 60 H -0.01 0.08 -0.32 -0.55 8.60 7.81 2aqcA8 GLU 60 HA -0.01 0.05 0.19 -0.75 4.29 3.76 2aqcA8 GLU 60 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 2aqcA8 GLU 60 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.98 2aqcA8 GLU 60 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 2aqcA8 GLU 60 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31