============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 11.294 20.240 28.473 -99.200 -91.000 TYR 4 0.840 12.949 11.691 24.980 -99.200 -91.000 TYR 14 0.840 17.398 9.516 21.374 -99.200 -91.000 HIS 30 0.900 26.033 10.239 -11.141 -99.200 -91.000 PHE 34 1.000 31.179 10.216 -23.363 -99.200 -91.000 TYR 40 0.840 26.034 4.864 -31.041 -99.200 -91.000 PHE 51 1.000 31.059 -11.672 -45.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aqaA1 HIS 2 HA -0.03 -0.00 0.13 -0.75 4.63 3.97 2aqaA1 HIS 2 HB2 -0.02 -0.02 0.05 -0.04 3.26 3.22 2aqaA1 HIS 2 HB3 -0.02 -0.00 0.05 -0.04 3.20 3.18 2aqaA1 HIS 2 HD2 -0.02 0.01 0.00 -0.04 6.97 6.91 2aqaA1 HIS 2 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 2aqaA1 LEU 3 H -0.07 0.24 0.09 -0.55 8.37 8.08 2aqaA1 LEU 3 HA -0.02 0.02 0.51 -0.75 4.35 4.10 2aqaA1 LEU 3 HB2 -0.24 0.04 0.12 -0.04 1.64 1.52 2aqaA1 LEU 3 HB3 -0.62 -0.02 0.11 -0.04 1.64 1.07 2aqaA1 LEU 3 HG 0.04 0.00 0.04 -0.04 1.64 1.68 2aqaA1 LEU 3 HD13 -0.18 0.01 0.05 -0.04 0.93 0.77 2aqaA1 LEU 3 HD23 -0.27 -0.01 0.02 -0.04 0.89 0.59 2aqaA1 MET 4 H -0.04 0.13 0.14 -0.55 8.47 8.16 2aqaA1 MET 4 HA -0.02 0.26 0.78 -0.75 4.52 4.77 2aqaA1 MET 4 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 2aqaA1 MET 4 HB3 0.01 -0.07 0.21 -0.04 2.03 2.14 2aqaA1 MET 4 HG2 0.02 0.07 -0.08 -0.04 2.63 2.60 2aqaA1 MET 4 HG3 0.03 0.09 -0.01 -0.04 2.56 2.63 2aqaA1 MET 4 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 2aqaA1 TYR 5 H -0.33 0.22 -0.41 -0.55 8.29 7.22 2aqaA1 TYR 5 HA -0.11 -0.15 0.54 -0.75 4.56 4.08 2aqaA1 TYR 5 HB2 -0.16 -0.04 -0.38 -0.04 3.06 2.44 2aqaA1 TYR 5 HB3 -0.55 0.09 -0.21 -0.04 2.98 2.27 2aqaA1 TYR 5 HD2 -0.17 -0.06 -0.32 -0.04 7.15 6.56 2aqaA1 TYR 5 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.74 2aqaA1 THR 6 H 0.06 0.42 0.26 -0.55 8.28 8.46 2aqaA1 THR 6 HA -0.07 0.10 0.74 -0.75 4.39 4.40 2aqaA1 THR 6 HB -0.01 0.08 0.05 -0.04 4.32 4.40 2aqaA1 THR 6 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.13 2aqaA1 LEU 7 H -0.03 0.12 0.17 -0.55 8.37 8.09 2aqaA1 LEU 7 HA 0.08 0.28 0.67 -0.75 4.35 4.64 2aqaA1 LEU 7 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 2aqaA1 LEU 7 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.53 2aqaA1 LEU 7 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 2aqaA1 LEU 7 HD13 0.02 0.00 -0.05 -0.04 0.93 0.87 2aqaA1 LEU 7 HD23 0.22 0.01 -0.32 -0.04 0.89 0.76 2aqaA1 GLY 8 H 0.04 0.17 0.17 -0.55 8.43 8.27 2aqaA1 GLY 8 HA2 0.02 0.27 0.73 -0.51 4.01 4.51 2aqaA1 GLY 8 HA3 0.03 -0.04 0.42 -0.51 4.01 3.90 2aqaA1 PRO 9 HA 0.01 0.15 0.41 -0.51 4.44 4.50 2aqaA1 PRO 9 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2aqaA1 PRO 9 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 2aqaA1 PRO 9 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2aqaA1 PRO 9 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2aqaA1 PRO 9 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 2aqaA1 PRO 9 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 2aqaA1 ASP 10 H 0.02 -0.10 -0.35 -0.55 8.40 7.42 2aqaA1 ASP 10 HA 0.01 0.27 0.86 -0.75 4.63 5.02 2aqaA1 ASP 10 HB2 0.01 0.05 -0.01 -0.04 2.71 2.72 2aqaA1 ASP 10 HB3 0.02 -0.09 0.03 -0.04 2.70 2.62 2aqaA1 GLY 11 H 0.02 -0.15 -0.14 -0.55 8.43 7.61 2aqaA1 GLY 11 HA2 0.03 0.09 0.22 -0.51 4.01 3.84 2aqaA1 GLY 11 HA3 0.03 0.26 0.89 -0.51 4.01 4.68 2aqaA1 LYS 12 H 0.03 -0.17 0.11 -0.55 8.42 7.84 2aqaA1 LYS 12 HA 0.04 0.14 0.64 -0.75 4.32 4.39 2aqaA1 LYS 12 HB2 0.03 -0.09 0.10 -0.04 1.87 1.86 2aqaA1 LYS 12 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 2aqaA1 LYS 12 HG2 0.02 0.01 0.00 -0.04 1.46 1.46 2aqaA1 LYS 12 HG3 0.03 0.08 0.06 -0.04 1.46 1.59 2aqaA1 LYS 12 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 2aqaA1 LYS 12 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2aqaA1 LYS 12 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2aqaA1 LYS 12 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2aqaA1 ARG 13 H 0.06 0.12 0.18 -0.55 8.46 8.27 2aqaA1 ARG 13 HA 0.21 0.11 0.39 -0.75 4.34 4.30 2aqaA1 ARG 13 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 2aqaA1 ARG 13 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.56 2aqaA1 ARG 13 HG2 0.20 0.05 -0.05 -0.04 1.67 1.83 2aqaA1 ARG 13 HG3 0.04 0.00 0.11 -0.04 1.67 1.78 2aqaA1 ARG 13 HD2 -0.10 -0.01 0.00 -0.04 3.22 3.07 2aqaA1 ARG 13 HD3 -0.48 -0.01 -0.04 -0.04 3.22 2.65 2aqaA1 ILE 14 H 0.23 0.25 -0.01 -0.55 8.25 8.17 2aqaA1 ILE 14 HA 0.15 0.08 0.76 -0.75 4.18 4.41 2aqaA1 ILE 14 HB 0.09 0.15 0.13 -0.04 1.89 2.22 2aqaA1 ILE 14 HG12 0.07 0.01 -0.12 -0.04 1.49 1.40 2aqaA1 ILE 14 HG13 0.08 0.03 -0.79 -0.04 1.21 0.49 2aqaA1 ILE 14 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 2aqaA1 ILE 14 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 2aqaA1 TYR 15 H 0.37 0.18 0.06 -0.55 8.29 8.35 2aqaA1 TYR 15 HA 0.12 0.09 0.56 -0.75 4.56 4.58 2aqaA1 TYR 15 HB2 0.01 0.01 0.23 -0.04 3.06 3.27 2aqaA1 TYR 15 HB3 0.03 -0.00 0.14 -0.04 2.98 3.11 2aqaA1 TYR 15 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.08 2aqaA1 TYR 15 HE2 -0.11 0.00 -0.02 -0.04 6.85 6.69 2aqaA1 THR 16 H 0.07 0.18 0.36 -0.55 8.28 8.34 2aqaA1 THR 16 HA 0.07 0.15 0.79 -0.75 4.39 4.64 2aqaA1 THR 16 HB 0.03 0.03 0.15 -0.04 4.32 4.49 2aqaA1 THR 16 HG23 0.06 0.01 -0.24 -0.04 1.22 1.01 2aqaA1 LEU 17 H 0.07 0.14 -0.04 -0.55 8.37 7.99 2aqaA1 LEU 17 HA 0.01 0.11 0.28 -0.75 4.35 4.00 2aqaA1 LEU 17 HB2 0.05 -0.05 0.15 -0.04 1.64 1.75 2aqaA1 LEU 17 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 2aqaA1 LEU 17 HG 0.01 0.15 0.13 -0.04 1.64 1.89 2aqaA1 LEU 17 HD13 0.06 -0.01 0.07 -0.04 0.93 1.01 2aqaA1 LEU 17 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 2aqaA1 LYS 18 H 0.04 0.01 -0.20 -0.55 8.42 7.71 2aqaA1 LYS 18 HA 0.02 0.01 0.22 -0.75 4.32 3.82 2aqaA1 LYS 18 HB2 0.01 0.24 -0.33 -0.04 1.87 1.75 2aqaA1 LYS 18 HB3 0.01 0.03 0.17 -0.04 1.79 1.95 2aqaA1 LYS 18 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 2aqaA1 LYS 18 HG3 0.02 -0.13 -0.15 -0.04 1.46 1.16 2aqaA1 LYS 18 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.57 2aqaA1 LYS 18 HD3 0.01 0.11 -0.07 -0.04 1.68 1.68 2aqaA1 LYS 18 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2aqaA1 LYS 18 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2aqaA1 LYS 19 H 0.02 -0.08 -0.33 -0.55 8.42 7.48 2aqaA1 LYS 19 HA 0.01 0.14 0.31 -0.75 4.32 4.03 2aqaA1 LYS 19 HB2 0.02 -0.11 0.06 -0.04 1.87 1.80 2aqaA1 LYS 19 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 2aqaA1 LYS 19 HG2 0.01 0.04 -0.01 -0.04 1.46 1.47 2aqaA1 LYS 19 HG3 0.02 0.03 -0.07 -0.04 1.46 1.39 2aqaA1 LYS 19 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 2aqaA1 LYS 19 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 2aqaA1 LYS 19 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2aqaA1 LYS 19 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2aqaA1 VAL 20 H 0.02 -0.05 -0.18 -0.55 8.24 7.48 2aqaA1 VAL 20 HA 0.01 0.07 0.57 -0.75 4.13 4.03 2aqaA1 VAL 20 HB 0.01 0.02 -0.10 -0.04 2.12 2.01 2aqaA1 VAL 20 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2aqaA1 VAL 20 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2aqaA1 THR 21 H 0.01 0.07 0.12 -0.55 8.28 7.93 2aqaA1 THR 21 HA 0.01 0.13 0.35 -0.75 4.39 4.12 2aqaA1 THR 21 HB 0.00 -0.15 0.21 -0.04 4.32 4.35 2aqaA1 THR 21 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2aqaA1 GLU 22 H 0.01 0.04 0.05 -0.55 8.60 8.15 2aqaA1 GLU 22 HA 0.01 0.21 0.78 -0.75 4.29 4.54 2aqaA1 GLU 22 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.03 2aqaA1 GLU 22 HB3 0.00 0.03 0.00 -0.04 1.99 1.99 2aqaA1 GLU 22 HG2 0.00 -0.03 0.08 -0.04 2.34 2.35 2aqaA1 GLU 22 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2aqaA1 SER 23 H 0.01 0.18 -0.00 -0.55 8.46 8.10 2aqaA1 SER 23 HA 0.01 0.17 0.82 -0.75 4.49 4.74 2aqaA1 SER 23 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2aqaA1 SER 23 HB3 0.01 -0.02 0.07 -0.04 3.93 3.96 2aqaA1 GLY 24 H 0.01 0.27 -0.06 -0.55 8.43 8.09 2aqaA1 GLY 24 HA2 0.01 0.14 0.68 -0.51 4.01 4.32 2aqaA1 GLY 24 HA3 0.00 0.05 0.20 -0.51 4.01 3.75 2aqaA1 GLU 25 H 0.00 0.16 0.09 -0.55 8.60 8.30 2aqaA1 GLU 25 HA 0.01 0.07 0.56 -0.75 4.29 4.17 2aqaA1 GLU 25 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2aqaA1 GLU 25 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 2aqaA1 GLU 25 HG2 0.01 0.14 -0.24 -0.04 2.34 2.21 2aqaA1 GLU 25 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2aqaA1 ILE 26 H 0.01 0.14 0.18 -0.55 8.25 8.03 2aqaA1 ILE 26 HA -0.00 0.01 0.46 -0.75 4.18 3.90 2aqaA1 ILE 26 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 2aqaA1 ILE 26 HG12 0.00 0.00 0.00 -0.04 1.49 1.45 2aqaA1 ILE 26 HG13 0.00 0.03 0.13 -0.04 1.21 1.33 2aqaA1 ILE 26 HG23 0.00 0.05 -0.07 -0.04 0.93 0.87 2aqaA1 ILE 26 HD13 0.00 -0.00 0.02 -0.04 0.88 0.87 2aqaA1 THR 27 H -0.01 0.09 0.18 -0.55 8.28 7.99 2aqaA1 THR 27 HA 0.01 0.05 0.43 -0.75 4.39 4.12 2aqaA1 THR 27 HB -0.08 0.05 0.06 -0.04 4.32 4.31 2aqaA1 THR 27 HG23 -0.03 0.02 0.05 -0.04 1.22 1.23 2aqaA1 LYS 28 H 0.08 0.07 0.15 -0.55 8.42 8.17 2aqaA1 LYS 28 HA 0.06 0.05 0.48 -0.75 4.32 4.15 2aqaA1 LYS 28 HB2 0.22 -0.05 0.14 -0.04 1.87 2.13 2aqaA1 LYS 28 HB3 0.14 0.15 -0.04 -0.04 1.79 2.00 2aqaA1 LYS 28 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2aqaA1 LYS 28 HG3 0.05 0.01 0.04 -0.04 1.46 1.51 2aqaA1 LYS 28 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 2aqaA1 LYS 28 HD3 0.06 -0.06 0.07 -0.04 1.68 1.71 2aqaA1 LYS 28 HE2 0.09 -0.02 0.04 -0.04 2.99 3.06 2aqaA1 LYS 28 HE3 0.04 0.02 0.02 -0.04 2.99 3.02 2aqaA1 SER 29 H 0.05 0.09 0.15 -0.55 8.46 8.20 2aqaA1 SER 29 HA 0.03 0.13 0.63 -0.75 4.49 4.53 2aqaA1 SER 29 HB2 0.02 -0.09 0.14 -0.04 3.95 3.98 2aqaA1 SER 29 HB3 0.02 0.06 0.07 -0.04 3.93 4.03 2aqaA1 ALA 30 H 0.05 0.10 0.13 -0.55 8.40 8.13 2aqaA1 ALA 30 HA 0.05 0.02 0.34 -0.75 4.34 4.00 2aqaA1 ALA 30 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2aqaA1 HIS 31 H 0.17 -0.04 -0.16 -0.55 8.41 7.84 2aqaA1 HIS 31 HA 0.02 0.14 0.33 -0.75 4.63 4.37 2aqaA1 HIS 31 HB2 0.01 -0.09 0.01 -0.04 3.26 3.16 2aqaA1 HIS 31 HB3 0.02 0.05 -0.14 -0.04 3.20 3.09 2aqaA1 HIS 31 HD2 0.01 0.09 -0.32 -0.04 6.97 6.71 2aqaA1 HIS 31 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 2aqaA1 PRO 32 HA 0.10 0.07 0.44 -0.51 4.44 4.53 2aqaA1 PRO 32 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2aqaA1 PRO 32 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2aqaA1 PRO 32 HG2 -0.01 0.00 0.13 -0.04 2.03 2.11 2aqaA1 PRO 32 HG3 -0.10 0.03 0.09 -0.04 2.03 2.01 2aqaA1 PRO 32 HD2 -0.30 0.05 0.15 -0.04 3.68 3.54 2aqaA1 PRO 32 HD3 -0.24 0.17 0.17 -0.04 3.65 3.71 2aqaA1 ALA 33 H 0.10 0.19 0.22 -0.55 8.40 8.36 2aqaA1 ALA 33 HA 0.08 0.08 0.61 -0.75 4.34 4.35 2aqaA1 ALA 33 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2aqaA1 ARG 34 H 0.06 0.08 0.12 -0.55 8.46 8.16 2aqaA1 ARG 34 HA 0.15 0.02 0.34 -0.75 4.34 4.10 2aqaA1 ARG 34 HB2 0.05 0.01 0.11 -0.04 1.90 2.03 2aqaA1 ARG 34 HB3 0.03 -0.01 0.03 -0.04 1.80 1.80 2aqaA1 ARG 34 HG2 0.04 0.06 -0.29 -0.04 1.67 1.43 2aqaA1 ARG 34 HG3 0.09 -0.03 0.04 -0.04 1.67 1.73 2aqaA1 ARG 34 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 2aqaA1 ARG 34 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2aqaA1 PHE 35 H 0.30 0.10 0.16 -0.55 8.34 8.35 2aqaA1 PHE 35 HA -0.03 0.11 0.71 -0.75 4.62 4.66 2aqaA1 PHE 35 HB2 0.02 -0.02 0.20 -0.04 3.15 3.30 2aqaA1 PHE 35 HB3 0.01 -0.02 0.03 -0.04 3.06 3.04 2aqaA1 PHE 35 HD2 0.01 0.05 -0.04 -0.04 7.28 7.26 2aqaA1 PHE 35 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2aqaA1 PHE 35 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 2aqaA1 SER 36 H -0.13 0.19 0.03 -0.55 8.46 8.00 2aqaA1 SER 36 HA -0.25 0.04 0.47 -0.75 4.49 4.00 2aqaA1 SER 36 HB2 -0.43 0.13 -0.14 -0.04 3.95 3.47 2aqaA1 SER 36 HB3 -0.25 -0.00 -0.08 -0.04 3.93 3.56 2aqaA1 PRO 37 HA -0.10 0.11 0.48 -0.51 4.44 4.43 2aqaA1 PRO 37 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 2aqaA1 PRO 37 HB3 -0.09 0.04 0.11 -0.04 2.02 2.05 2aqaA1 PRO 37 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 2aqaA1 PRO 37 HG3 -0.01 0.08 0.05 -0.04 2.03 2.10 2aqaA1 PRO 37 HD2 0.01 0.14 0.10 -0.04 3.68 3.88 2aqaA1 PRO 37 HD3 -0.07 0.07 0.10 -0.04 3.65 3.71 2aqaA1 ASP 38 H -0.03 0.11 -0.06 -0.55 8.40 7.87 2aqaA1 ASP 38 HA -0.01 0.29 0.81 -0.75 4.63 4.97 2aqaA1 ASP 38 HB2 0.02 0.07 -0.13 -0.04 2.71 2.63 2aqaA1 ASP 38 HB3 0.07 -0.14 0.00 -0.04 2.70 2.59 2aqaA1 ASP 39 H 0.07 0.20 0.16 -0.55 8.40 8.27 2aqaA1 ASP 39 HA 0.30 0.21 0.64 -0.75 4.63 5.02 2aqaA1 ASP 39 HB2 0.07 0.01 0.08 -0.04 2.71 2.83 2aqaA1 ASP 39 HB3 0.10 0.04 0.08 -0.04 2.70 2.88 2aqaA1 LYS 40 H 0.11 0.04 -0.06 -0.55 8.42 7.95 2aqaA1 LYS 40 HA 0.03 0.14 0.37 -0.75 4.32 4.12 2aqaA1 LYS 40 HB2 0.03 0.09 0.04 -0.04 1.87 1.99 2aqaA1 LYS 40 HB3 0.04 -0.02 0.06 -0.04 1.79 1.84 2aqaA1 LYS 40 HG2 0.05 0.02 -0.06 -0.04 1.46 1.43 2aqaA1 LYS 40 HG3 0.09 -0.14 -0.16 -0.04 1.46 1.21 2aqaA1 LYS 40 HD2 0.05 0.06 -0.39 -0.04 1.69 1.37 2aqaA1 LYS 40 HD3 0.04 0.02 -0.12 -0.04 1.68 1.58 2aqaA1 LYS 40 HE2 0.06 -0.03 -0.13 -0.04 2.99 2.85 2aqaA1 LYS 40 HE3 0.11 -0.02 -0.32 -0.04 2.99 2.73 2aqaA1 TYR 41 H 0.35 0.04 -0.82 -0.55 8.29 7.31 2aqaA1 TYR 41 HA 0.03 0.03 0.23 -0.75 4.56 4.10 2aqaA1 TYR 41 HB2 0.04 0.03 0.05 -0.04 3.06 3.14 2aqaA1 TYR 41 HB3 0.03 -0.05 0.03 -0.04 2.98 2.94 2aqaA1 TYR 41 HD2 0.03 -0.05 -0.03 -0.04 7.15 7.05 2aqaA1 TYR 41 HE2 0.02 -0.02 0.03 -0.04 6.85 6.83 2aqaA1 SER 42 H -0.45 0.27 -0.51 -0.55 8.46 7.22 2aqaA1 SER 42 HA -0.56 0.03 0.49 -0.75 4.49 3.70 2aqaA1 SER 42 HB2 -0.25 -0.17 0.06 -0.04 3.95 3.55 2aqaA1 SER 42 HB3 -0.63 0.06 0.11 -0.04 3.93 3.43 2aqaA1 ARG 43 H -0.16 0.17 0.24 -0.55 8.46 8.16 2aqaA1 ARG 43 HA -0.06 0.17 0.46 -0.75 4.34 4.16 2aqaA1 ARG 43 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 2aqaA1 ARG 43 HB3 -0.05 0.07 0.16 -0.04 1.80 1.94 2aqaA1 ARG 43 HG2 -0.08 -0.09 0.15 -0.04 1.67 1.62 2aqaA1 ARG 43 HG3 -0.05 0.03 -0.13 -0.04 1.67 1.48 2aqaA1 ARG 43 HD2 -0.03 0.03 0.05 -0.04 3.22 3.23 2aqaA1 ARG 43 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 2aqaA1 GLN 44 H -0.10 0.03 -0.18 -0.55 8.47 7.67 2aqaA1 GLN 44 HA -0.05 0.11 0.43 -0.75 4.36 4.11 2aqaA1 GLN 44 HB2 -0.06 -0.04 0.10 -0.04 2.15 2.10 2aqaA1 GLN 44 HB3 -0.07 0.01 -0.01 -0.04 2.02 1.92 2aqaA1 GLN 44 HG2 -0.04 0.02 0.05 -0.04 2.40 2.39 2aqaA1 GLN 44 HG3 -0.04 -0.01 0.00 -0.04 2.39 2.30 2aqaA1 GLN 44 HE21 -0.04 -0.05 -0.12 -0.04 6.97 6.72 2aqaA1 GLN 44 HE22 -0.04 0.01 -0.14 -0.04 7.69 7.48 2aqaA1 ARG 45 H -0.08 0.06 -0.29 -0.55 8.46 7.59 2aqaA1 ARG 45 HA -0.03 0.05 0.33 -0.75 4.34 3.93 2aqaA1 ARG 45 HB2 -0.04 -0.07 0.06 -0.04 1.90 1.81 2aqaA1 ARG 45 HB3 -0.05 0.21 0.06 -0.04 1.80 1.99 2aqaA1 ARG 45 HG2 0.00 -0.09 -0.09 -0.04 1.67 1.44 2aqaA1 ARG 45 HG3 -0.01 0.06 -0.22 -0.04 1.67 1.45 2aqaA1 ARG 45 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 2aqaA1 ARG 45 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2aqaA1 VAL 46 H -0.04 0.13 -0.51 -0.55 8.24 7.27 2aqaA1 VAL 46 HA -0.01 0.02 0.46 -0.75 4.13 3.85 2aqaA1 VAL 46 HB -0.02 0.10 0.11 -0.04 2.12 2.27 2aqaA1 VAL 46 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.81 2aqaA1 VAL 46 HG23 -0.01 0.04 0.00 -0.04 0.95 0.93 2aqaA1 THR 47 H -0.03 0.32 -0.09 -0.55 8.28 7.93 2aqaA1 THR 47 HA -0.01 -0.12 0.41 -0.75 4.39 3.92 2aqaA1 THR 47 HB -0.03 0.09 0.10 -0.04 4.32 4.44 2aqaA1 THR 47 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 2aqaA1 LEU 48 H 0.00 -0.01 0.17 -0.55 8.37 7.98 2aqaA1 LEU 48 HA -0.01 0.10 0.34 -0.75 4.35 4.03 2aqaA1 LEU 48 HB2 0.03 -0.02 0.10 -0.04 1.64 1.70 2aqaA1 LEU 48 HB3 0.02 -0.03 0.11 -0.04 1.64 1.70 2aqaA1 LEU 48 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 2aqaA1 LEU 48 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 2aqaA1 LEU 48 HD23 0.01 0.03 0.08 -0.04 0.89 0.97 2aqaA1 LYS 49 H -0.01 0.07 0.15 -0.55 8.42 8.07 2aqaA1 LYS 49 HA -0.08 0.09 0.44 -0.75 4.32 4.02 2aqaA1 LYS 49 HB2 -0.08 -0.13 0.08 -0.04 1.87 1.71 2aqaA1 LYS 49 HB3 -0.03 0.09 0.16 -0.04 1.79 1.96 2aqaA1 LYS 49 HG2 0.01 0.01 0.18 -0.04 1.46 1.61 2aqaA1 LYS 49 HG3 0.00 -0.08 0.11 -0.04 1.46 1.44 2aqaA1 LYS 49 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 2aqaA1 LYS 49 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2aqaA1 LYS 49 HE2 0.01 0.00 0.07 -0.04 2.99 3.03 2aqaA1 LYS 49 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 2aqaA1 LYS 50 H -0.17 0.21 0.18 -0.55 8.42 8.08 2aqaA1 LYS 50 HA -0.71 0.18 0.75 -0.75 4.32 3.79 2aqaA1 LYS 50 HB2 -0.15 0.15 0.05 -0.04 1.87 1.88 2aqaA1 LYS 50 HB3 -0.20 -0.02 0.11 -0.04 1.79 1.64 2aqaA1 LYS 50 HG2 -0.23 -0.01 0.14 -0.04 1.46 1.32 2aqaA1 LYS 50 HG3 -0.17 0.01 0.05 -0.04 1.46 1.31 2aqaA1 LYS 50 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 2aqaA1 LYS 50 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2aqaA1 LYS 50 HE2 -0.04 0.09 -0.04 -0.04 2.99 2.96 2aqaA1 LYS 50 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2aqaA1 ARG 51 H -0.34 0.01 -0.40 -0.55 8.46 7.18 2aqaA1 ARG 51 HA -0.23 0.24 0.74 -0.75 4.34 4.35 2aqaA1 ARG 51 HB2 -0.07 0.06 0.01 -0.04 1.90 1.86 2aqaA1 ARG 51 HB3 -0.11 0.03 0.01 -0.04 1.80 1.69 2aqaA1 ARG 51 HG2 -0.11 -0.06 0.02 -0.04 1.67 1.48 2aqaA1 ARG 51 HG3 -0.06 -0.21 -0.06 -0.04 1.67 1.30 2aqaA1 ARG 51 HD2 -0.04 0.04 -0.00 -0.04 3.22 3.17 2aqaA1 ARG 51 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 2aqaA1 PHE 52 H -0.30 0.04 -0.10 -0.55 8.34 7.42 2aqaA1 PHE 52 HA -0.00 0.02 0.26 -0.75 4.62 4.15 2aqaA1 PHE 52 HB2 -0.00 0.21 -0.02 -0.04 3.15 3.30 2aqaA1 PHE 52 HB3 -0.00 -0.03 0.15 -0.04 3.06 3.13 2aqaA1 PHE 52 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 2aqaA1 PHE 52 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 2aqaA1 PHE 52 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2aqaA1 GLY 53 H 0.04 -0.01 -0.27 -0.55 8.43 7.64 2aqaA1 GLY 53 HA2 0.05 0.23 0.56 -0.51 4.01 4.34 2aqaA1 GLY 53 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 2aqaA1 LEU 54 H 0.07 0.45 -0.29 -0.55 8.37 8.06 2aqaA1 LEU 54 HA 0.03 0.08 0.51 -0.75 4.35 4.21 2aqaA1 LEU 54 HB2 0.04 0.08 0.04 -0.04 1.64 1.76 2aqaA1 LEU 54 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 2aqaA1 LEU 54 HG 0.06 -0.07 -0.13 -0.04 1.64 1.47 2aqaA1 LEU 54 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 2aqaA1 LEU 54 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2aqaA1 VAL 55 H 0.02 0.08 0.01 -0.55 8.24 7.79 2aqaA1 VAL 55 HA 0.01 0.24 0.82 -0.75 4.13 4.45 2aqaA1 VAL 55 HB 0.01 -0.06 0.14 -0.04 2.12 2.17 2aqaA1 VAL 55 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 2aqaA1 VAL 55 HG23 0.01 0.06 -0.22 -0.04 0.95 0.76 2aqaA1 PRO 56 HA 0.00 0.02 0.45 -0.51 4.44 4.40 2aqaA1 PRO 56 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2aqaA1 PRO 56 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 2aqaA1 PRO 56 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 2aqaA1 PRO 56 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 2aqaA1 PRO 56 HD2 0.01 0.22 -0.01 -0.04 3.68 3.86 2aqaA1 PRO 56 HD3 0.01 0.01 -0.22 -0.04 3.65 3.41 2aqaA1 GLY 57 H 0.00 0.19 0.15 -0.55 8.43 8.22 2aqaA1 GLY 57 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 2aqaA1 GLY 57 HA3 0.00 0.05 0.43 -0.51 4.01 3.98 2aqaA1 GLN 58 H 0.00 0.18 0.04 -0.55 8.47 8.15 2aqaA1 GLN 58 HA 0.00 0.16 0.39 -0.75 4.36 4.15 2aqaA1 GLN 58 HB2 0.00 0.00 0.11 -0.04 2.15 2.23 2aqaA1 GLN 58 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2aqaA1 GLN 58 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.34 2aqaA1 GLN 58 HG3 0.00 0.01 0.03 -0.04 2.39 2.38 2aqaA1 GLN 58 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2aqaA1 GLN 58 HE22 0.00 0.00 0.01 -0.04 7.69 7.66