============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 5.145 -6.177 -22.999 -99.200 -91.000 TYR 27 0.840 -4.321 9.284 -6.729 -99.200 -91.000 TRP 28 1.040 -7.918 3.537 -1.294 -99.200 -91.000 TRP6 28 1.020 -8.941 1.375 -1.132 -99.200 -91.000 TRP 29 1.040 -2.234 -0.183 -5.459 -99.200 -91.000 TRP6 29 1.020 -1.429 2.055 -5.195 -99.200 -91.000 PHE 43 1.000 2.850 -1.565 -2.334 -99.200 -91.000 TYR 44 0.840 -2.543 3.441 2.033 -99.200 -91.000 HIS 51 0.900 6.751 8.356 -1.832 -99.200 -91.000 TRP 53 1.040 2.618 5.388 1.980 -99.200 -91.000 TRP6 53 1.020 2.039 7.235 0.561 -99.200 -91.000 TYR 56 0.840 3.582 -2.340 7.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA5 GLY 1 HA2 0.01 -0.04 0.16 -0.51 4.01 3.63 1qypA5 GLY 1 HA3 0.02 -0.06 0.15 -0.51 4.01 3.61 1qypA5 SER 2 H 0.02 0.06 0.02 -0.55 8.46 8.02 1qypA5 SER 2 HA -0.01 0.13 0.50 -0.75 4.49 4.36 1qypA5 SER 2 HB2 -0.02 0.12 -0.53 -0.04 3.95 3.48 1qypA5 SER 2 HB3 -0.05 -0.04 0.12 -0.04 3.93 3.92 1qypA5 HIS 3 H 0.09 0.15 0.10 -0.55 8.41 8.20 1qypA5 HIS 3 HA -0.02 0.19 0.72 -0.75 4.63 4.76 1qypA5 HIS 3 HB2 -0.02 -0.07 0.12 -0.04 3.26 3.25 1qypA5 HIS 3 HB3 -0.02 0.02 0.08 -0.04 3.20 3.24 1qypA5 HIS 3 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 1qypA5 HIS 3 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.73 1qypA5 MET 4 H 0.02 0.18 -0.33 -0.55 8.47 7.79 1qypA5 MET 4 HA 0.00 0.11 0.37 -0.75 4.52 4.24 1qypA5 MET 4 HB2 -0.02 -0.11 0.12 -0.04 2.15 2.10 1qypA5 MET 4 HB3 0.03 0.26 -0.25 -0.04 2.03 2.03 1qypA5 MET 4 HG2 0.02 -0.10 -0.26 -0.04 2.63 2.26 1qypA5 MET 4 HG3 -0.01 0.04 -0.36 -0.04 2.56 2.19 1qypA5 MET 4 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.97 1qypA5 GLU 5 H -0.04 0.12 0.02 -0.55 8.60 8.15 1qypA5 GLU 5 HA -0.04 0.08 0.37 -0.75 4.29 3.95 1qypA5 GLU 5 HB2 -0.03 0.29 -0.07 -0.04 2.09 2.23 1qypA5 GLU 5 HB3 -0.04 -0.04 -0.08 -0.04 1.99 1.79 1qypA5 GLU 5 HG2 -0.05 -0.03 0.04 -0.04 2.34 2.26 1qypA5 GLU 5 HG3 -0.03 0.03 0.07 -0.04 2.34 2.37 1qypA5 GLN 6 H -0.07 0.16 0.13 -0.55 8.47 8.14 1qypA5 GLN 6 HA -0.10 0.22 0.93 -0.75 4.36 4.65 1qypA5 GLN 6 HB2 -0.10 -0.08 0.10 -0.04 2.15 2.03 1qypA5 GLN 6 HB3 -0.15 -0.01 -0.03 -0.04 2.02 1.80 1qypA5 GLN 6 HG2 -0.18 0.02 -0.03 -0.04 2.40 2.18 1qypA5 GLN 6 HG3 -0.17 0.04 0.03 -0.04 2.39 2.26 1qypA5 GLN 6 HE21 -0.11 0.02 -0.00 -0.04 6.97 6.83 1qypA5 GLN 6 HE22 -0.07 0.00 -0.07 -0.04 7.69 7.51 1qypA5 ASP 7 H -0.12 0.25 0.06 -0.55 8.40 8.03 1qypA5 ASP 7 HA -0.09 0.15 0.88 -0.75 4.63 4.82 1qypA5 ASP 7 HB2 -0.08 0.03 0.09 -0.04 2.71 2.71 1qypA5 ASP 7 HB3 -0.09 0.04 0.26 -0.04 2.70 2.87 1qypA5 LEU 8 H -0.15 0.24 -0.10 -0.55 8.37 7.81 1qypA5 LEU 8 HA -0.26 0.13 0.30 -0.75 4.35 3.77 1qypA5 LEU 8 HB2 -0.19 -0.03 0.05 -0.04 1.64 1.43 1qypA5 LEU 8 HB3 -0.21 0.04 -0.11 -0.04 1.64 1.32 1qypA5 LEU 8 HG -0.29 -0.00 -0.05 -0.04 1.64 1.26 1qypA5 LEU 8 HD13 -0.45 0.02 -0.03 -0.04 0.93 0.43 1qypA5 LEU 8 HD23 -0.39 -0.02 -0.10 -0.04 0.89 0.34 1qypA5 LYS 9 H -0.11 -0.04 -0.38 -0.55 8.42 7.33 1qypA5 LYS 9 HA -0.09 0.02 0.29 -0.75 4.32 3.79 1qypA5 LYS 9 HB2 -0.07 -0.03 0.07 -0.04 1.87 1.80 1qypA5 LYS 9 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.67 1qypA5 LYS 9 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1qypA5 LYS 9 HG3 -0.04 0.03 -0.19 -0.04 1.46 1.21 1qypA5 LYS 9 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 1qypA5 LYS 9 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.60 1qypA5 LYS 9 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1qypA5 LYS 9 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1qypA5 THR 10 H -0.09 0.12 -0.26 -0.55 8.28 7.50 1qypA5 THR 10 HA -0.04 0.12 0.84 -0.75 4.39 4.55 1qypA5 THR 10 HB -0.04 -0.00 -0.02 -0.04 4.32 4.21 1qypA5 THR 10 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 1qypA5 LEU 11 H -0.02 0.16 0.09 -0.55 8.37 8.06 1qypA5 LEU 11 HA -0.11 0.03 0.48 -0.75 4.35 3.99 1qypA5 LEU 11 HB2 -0.17 0.25 -0.47 -0.04 1.64 1.20 1qypA5 LEU 11 HB3 -0.09 -0.05 -0.10 -0.04 1.64 1.35 1qypA5 LEU 11 HG -0.22 0.14 0.06 -0.04 1.64 1.57 1qypA5 LEU 11 HD13 -0.21 -0.02 0.11 -0.04 0.93 0.76 1qypA5 LEU 11 HD23 -0.24 -0.05 -0.08 -0.04 0.89 0.49 1qypA5 PRO 12 HA 0.08 0.01 0.48 -0.51 4.44 4.50 1qypA5 PRO 12 HB2 0.06 0.07 0.02 -0.04 2.28 2.38 1qypA5 PRO 12 HB3 0.14 0.00 0.14 -0.04 2.02 2.26 1qypA5 PRO 12 HG2 -0.43 0.06 0.13 -0.04 2.03 1.75 1qypA5 PRO 12 HG3 -0.06 0.01 0.11 -0.04 2.03 2.05 1qypA5 PRO 12 HD2 -0.27 0.15 0.26 -0.04 3.68 3.78 1qypA5 PRO 12 HD3 -0.11 0.11 0.18 -0.04 3.65 3.78 1qypA5 THR 13 H 0.22 0.09 0.25 -0.55 8.28 8.30 1qypA5 THR 13 HA 0.36 0.09 0.99 -0.75 4.39 5.08 1qypA5 THR 13 HB 0.02 0.00 0.00 -0.04 4.32 4.30 1qypA5 THR 13 HG23 0.05 0.03 -0.20 -0.04 1.22 1.06 1qypA5 THR 14 H 0.22 0.60 0.29 -0.55 8.28 8.84 1qypA5 THR 14 HA -0.03 0.14 0.84 -0.75 4.39 4.58 1qypA5 THR 14 HB -0.80 0.03 -0.25 -0.04 4.32 3.26 1qypA5 THR 14 HG23 -0.33 0.03 -0.23 -0.04 1.22 0.66 1qypA5 LYS 15 H -0.11 0.14 0.14 -0.55 8.42 8.03 1qypA5 LYS 15 HA -0.05 0.09 0.72 -0.75 4.32 4.33 1qypA5 LYS 15 HB2 -0.07 -0.05 0.23 -0.04 1.87 1.95 1qypA5 LYS 15 HB3 -0.05 0.05 0.07 -0.04 1.79 1.83 1qypA5 LYS 15 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.44 1qypA5 LYS 15 HG3 -0.02 0.09 0.08 -0.04 1.46 1.57 1qypA5 LYS 15 HD2 -0.02 -0.06 -0.33 -0.04 1.69 1.24 1qypA5 LYS 15 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1qypA5 LYS 15 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1qypA5 LYS 15 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1qypA5 ILE 16 H -0.03 0.27 0.22 -0.55 8.25 8.17 1qypA5 ILE 16 HA -0.04 0.11 0.50 -0.75 4.18 3.99 1qypA5 ILE 16 HB -0.22 0.05 -0.56 -0.04 1.89 1.12 1qypA5 ILE 16 HG12 0.29 0.04 0.04 -0.04 1.49 1.82 1qypA5 ILE 16 HG13 0.03 0.02 0.10 -0.04 1.21 1.32 1qypA5 ILE 16 HG23 0.21 0.00 -0.39 -0.04 0.93 0.71 1qypA5 ILE 16 HD13 -0.15 0.00 -0.10 -0.04 0.88 0.60 1qypA5 THR 17 H 0.05 0.14 0.05 -0.55 8.28 7.96 1qypA5 THR 17 HA -0.00 0.36 0.85 -0.75 4.39 4.84 1qypA5 THR 17 HB -0.10 -0.04 -0.10 -0.04 4.32 4.04 1qypA5 THR 17 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 1qypA5 CYS 18 H -0.07 0.41 0.04 -0.55 8.50 8.32 1qypA5 CYS 18 HA -0.58 0.30 0.91 -0.75 4.58 4.45 1qypA5 CYS 18 HB2 0.10 0.16 -0.08 -0.04 2.97 3.10 1qypA5 CYS 18 HB3 0.01 -0.25 0.29 -0.04 2.97 2.99 1qypA5 PRO 19 HA -0.13 0.13 0.33 -0.51 4.44 4.27 1qypA5 PRO 19 HB2 -0.12 0.06 -0.03 -0.04 2.28 2.15 1qypA5 PRO 19 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1qypA5 PRO 19 HG2 -0.30 0.05 0.02 -0.04 2.03 1.76 1qypA5 PRO 19 HG3 -0.40 0.08 0.03 -0.04 2.03 1.69 1qypA5 PRO 19 HD2 -0.76 0.07 0.18 -0.04 3.68 3.13 1qypA5 PRO 19 HD3 -0.73 0.25 -0.01 -0.04 3.65 3.12 1qypA5 LYS 20 H -0.04 -0.13 -0.69 -0.55 8.42 7.01 1qypA5 LYS 20 HA -0.12 0.21 0.60 -0.75 4.32 4.26 1qypA5 LYS 20 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 1qypA5 LYS 20 HB3 0.01 -0.09 0.07 -0.04 1.79 1.73 1qypA5 LYS 20 HG2 -0.27 0.02 -0.04 -0.04 1.46 1.12 1qypA5 LYS 20 HG3 -0.16 0.08 -0.00 -0.04 1.46 1.33 1qypA5 LYS 20 HD2 -0.84 -0.08 -0.10 -0.04 1.69 0.62 1qypA5 LYS 20 HD3 -0.84 0.03 -0.03 -0.04 1.68 0.81 1qypA5 LYS 20 HE2 -0.15 0.04 0.03 -0.04 2.99 2.86 1qypA5 LYS 20 HE3 -0.18 0.03 -0.12 -0.04 2.99 2.67 1qypA5 CYS 21 H 0.02 -0.12 0.10 -0.55 8.50 7.96 1qypA5 CYS 21 HA -0.00 0.28 0.80 -0.75 4.58 4.91 1qypA5 CYS 21 HB2 0.03 0.11 0.07 -0.04 2.97 3.13 1qypA5 CYS 21 HB3 0.04 -0.01 0.04 -0.04 2.97 3.00 1qypA5 GLY 22 H -0.01 -0.03 0.16 -0.55 8.43 8.00 1qypA5 GLY 22 HA2 -0.04 0.10 0.36 -0.51 4.01 3.93 1qypA5 GLY 22 HA3 -0.02 0.20 0.79 -0.51 4.01 4.48 1qypA5 ASN 23 H 0.02 -0.19 0.12 -0.55 8.53 7.94 1qypA5 ASN 23 HA 0.02 0.15 0.37 -0.75 4.76 4.54 1qypA5 ASN 23 HB2 0.07 -0.09 0.13 -0.04 2.88 2.95 1qypA5 ASN 23 HB3 0.08 0.02 0.07 -0.04 2.79 2.92 1qypA5 ASN 23 HD21 0.07 0.39 0.19 -0.04 7.03 7.65 1qypA5 ASN 23 HD22 0.02 0.14 -0.03 -0.04 7.74 7.83 1qypA5 ASP 24 H 0.02 0.11 0.18 -0.55 8.40 8.16 1qypA5 ASP 24 HA 0.00 0.22 0.96 -0.75 4.63 5.06 1qypA5 ASP 24 HB2 0.00 -0.06 0.12 -0.04 2.71 2.74 1qypA5 ASP 24 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.81 1qypA5 THR 25 H 0.04 -0.03 -0.03 -0.55 8.28 7.71 1qypA5 THR 25 HA -0.00 -0.04 0.80 -0.75 4.39 4.40 1qypA5 THR 25 HB -0.04 -0.08 -0.05 -0.04 4.32 4.11 1qypA5 THR 25 HG23 -0.06 0.04 0.00 -0.04 1.22 1.16 1qypA5 ALA 26 H -0.04 0.57 0.25 -0.55 8.40 8.63 1qypA5 ALA 26 HA -0.09 0.02 0.56 -0.75 4.34 4.08 1qypA5 ALA 26 HB3 0.21 -0.03 -0.73 -0.04 1.41 0.82 1qypA5 TYR 27 H 0.10 0.93 0.27 -0.55 8.29 9.05 1qypA5 TYR 27 HA 0.22 0.05 0.65 -0.75 4.56 4.73 1qypA5 TYR 27 HB2 0.26 -0.10 0.09 -0.04 3.06 3.27 1qypA5 TYR 27 HB3 0.07 0.12 0.05 -0.04 2.98 3.18 1qypA5 TYR 27 HD2 0.08 0.10 -0.01 -0.04 7.15 7.27 1qypA5 TYR 27 HE2 0.05 0.03 -0.04 -0.04 6.85 6.86 1qypA5 TRP 28 H 0.07 0.43 0.28 -0.55 7.97 8.21 1qypA5 TRP 28 HA 0.14 0.40 1.03 -0.75 4.62 5.44 1qypA5 TRP 28 HB2 0.34 -0.02 -0.11 -0.04 3.23 3.40 1qypA5 TRP 28 HB3 0.03 -0.01 -0.32 -0.04 3.23 2.89 1qypA5 TRP 28 HD1 0.03 -0.16 -0.21 -0.04 7.22 6.84 1qypA5 TRP 28 HE1 0.05 0.11 -0.46 -0.04 10.20 9.86 1qypA5 TRP 28 HE3 0.11 0.01 -0.42 -0.04 7.59 7.26 1qypA5 TRP 28 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.39 1qypA5 TRP 28 HZ3 0.07 -0.04 -0.12 -0.04 7.13 7.01 1qypA5 TRP 28 HH2 0.06 -0.02 -0.04 -0.04 7.19 7.15 1qypA5 TRP 29 H -0.30 0.43 0.27 -0.55 7.97 7.82 1qypA5 TRP 29 HA -0.15 0.09 0.56 -0.75 4.62 4.37 1qypA5 TRP 29 HB2 -0.13 -0.01 0.14 -0.04 3.23 3.18 1qypA5 TRP 29 HB3 -0.22 0.12 -0.22 -0.04 3.23 2.87 1qypA5 TRP 29 HD1 -0.09 0.24 -0.20 -0.04 7.22 7.13 1qypA5 TRP 29 HE1 -0.28 -0.02 -0.13 -0.04 10.20 9.74 1qypA5 TRP 29 HE3 -0.01 -0.16 -0.53 -0.04 7.59 6.86 1qypA5 TRP 29 HZ2 -0.04 -0.01 -0.15 -0.04 7.44 7.21 1qypA5 TRP 29 HZ3 0.08 -0.13 -0.19 -0.04 7.13 6.84 1qypA5 TRP 29 HH2 -0.02 -0.05 -0.29 -0.04 7.19 6.78 1qypA5 GLU 30 H 0.22 0.14 0.16 -0.55 8.60 8.57 1qypA5 GLU 30 HA 0.00 0.22 0.80 -0.75 4.29 4.56 1qypA5 GLU 30 HB2 0.09 -0.02 -0.10 -0.04 2.09 2.01 1qypA5 GLU 30 HB3 0.15 0.02 -0.09 -0.04 1.99 2.03 1qypA5 GLU 30 HG2 0.14 0.02 0.03 -0.04 2.34 2.48 1qypA5 GLU 30 HG3 0.14 -0.02 0.10 -0.04 2.34 2.51 1qypA5 MET 31 H 0.07 0.50 0.16 -0.55 8.47 8.66 1qypA5 MET 31 HA 0.06 0.14 0.87 -0.75 4.52 4.83 1qypA5 MET 31 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 1qypA5 MET 31 HB3 -0.13 -0.02 -0.04 -0.04 2.03 1.80 1qypA5 MET 31 HG2 0.17 0.20 -0.69 -0.04 2.63 2.26 1qypA5 MET 31 HG3 -0.58 -0.02 -0.18 -0.04 2.56 1.74 1qypA5 MET 31 HE3 -0.67 -0.01 -0.08 -0.04 2.10 1.31 1qypA5 GLN 32 H 0.03 0.23 0.06 -0.55 8.47 8.24 1qypA5 GLN 32 HA 0.04 -0.02 0.69 -0.75 4.36 4.31 1qypA5 GLN 32 HB2 0.03 0.02 0.21 -0.04 2.15 2.37 1qypA5 GLN 32 HB3 0.02 0.05 0.22 -0.04 2.02 2.27 1qypA5 GLN 32 HG2 0.03 -0.05 0.07 -0.04 2.40 2.41 1qypA5 GLN 32 HG3 0.04 0.01 -0.01 -0.04 2.39 2.38 1qypA5 GLN 32 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 1qypA5 GLN 32 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1qypA5 THR 33 H 0.05 0.25 0.12 -0.55 8.28 8.15 1qypA5 THR 33 HA 0.02 0.17 0.61 -0.75 4.39 4.44 1qypA5 THR 33 HB 0.01 0.05 -0.35 -0.04 4.32 3.99 1qypA5 THR 33 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.10 1qypA5 ARG 34 H 0.04 0.10 0.11 -0.55 8.46 8.15 1qypA5 ARG 34 HA 0.04 0.24 0.87 -0.75 4.34 4.74 1qypA5 ARG 34 HB2 0.04 -0.12 0.06 -0.04 1.90 1.85 1qypA5 ARG 34 HB3 0.03 -0.15 -0.12 -0.04 1.80 1.52 1qypA5 ARG 34 HG2 0.09 0.02 -0.26 -0.04 1.67 1.48 1qypA5 ARG 34 HG3 0.07 0.41 0.03 -0.04 1.67 2.14 1qypA5 ARG 34 HD2 0.03 -0.14 0.00 -0.04 3.22 3.07 1qypA5 ARG 34 HD3 0.04 -0.08 0.09 -0.04 3.22 3.22 1qypA5 ALA 35 H 0.02 0.02 0.02 -0.55 8.40 7.92 1qypA5 ALA 35 HA 0.01 0.24 0.87 -0.75 4.34 4.71 1qypA5 ALA 35 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 1qypA5 GLY 36 H 0.00 0.13 0.02 -0.55 8.43 8.04 1qypA5 GLY 36 HA2 -0.00 0.18 0.75 -0.51 4.01 4.44 1qypA5 GLY 36 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 1qypA5 ASP 37 H -0.01 0.11 -0.14 -0.55 8.40 7.81 1qypA5 ASP 37 HA -0.05 0.13 0.48 -0.75 4.63 4.44 1qypA5 ASP 37 HB2 -0.02 -0.13 -0.58 -0.04 2.71 1.94 1qypA5 ASP 37 HB3 -0.05 0.00 -0.01 -0.04 2.70 2.60 1qypA5 GLU 38 H -0.01 0.02 -0.06 -0.55 8.60 8.01 1qypA5 GLU 38 HA -0.01 0.23 0.75 -0.75 4.29 4.50 1qypA5 GLU 38 HB2 0.09 0.08 0.04 -0.04 2.09 2.26 1qypA5 GLU 38 HB3 -0.13 0.09 -0.13 -0.04 1.99 1.78 1qypA5 GLU 38 HG2 -0.03 -0.11 -0.08 -0.04 2.34 2.08 1qypA5 GLU 38 HG3 0.05 -0.05 0.11 -0.04 2.34 2.41 1qypA5 PRO 39 HA 0.03 -0.06 0.34 -0.51 4.44 4.24 1qypA5 PRO 39 HB2 0.02 0.07 -0.05 -0.04 2.28 2.29 1qypA5 PRO 39 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 1qypA5 PRO 39 HG2 0.01 0.07 0.04 -0.04 2.03 2.12 1qypA5 PRO 39 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 1qypA5 PRO 39 HD2 0.01 0.19 0.12 -0.04 3.68 3.95 1qypA5 PRO 39 HD3 -0.00 0.02 -0.18 -0.04 3.65 3.45 1qypA5 SER 40 H 0.04 0.01 0.17 -0.55 8.46 8.13 1qypA5 SER 40 HA 0.05 -0.02 0.30 -0.75 4.49 4.08 1qypA5 SER 40 HB2 0.04 0.19 -0.49 -0.04 3.95 3.65 1qypA5 SER 40 HB3 0.05 -0.01 0.09 -0.04 3.93 4.02 1qypA5 THR 41 H 0.09 0.19 0.18 -0.55 8.28 8.19 1qypA5 THR 41 HA 0.01 0.26 0.67 -0.75 4.39 4.58 1qypA5 THR 41 HB 0.27 -0.04 0.17 -0.04 4.32 4.68 1qypA5 THR 41 HG23 -0.16 0.00 -0.08 -0.04 1.22 0.94 1qypA5 ILE 42 H -0.20 0.35 0.24 -0.55 8.25 8.08 1qypA5 ILE 42 HA -0.19 0.27 1.02 -0.75 4.18 4.52 1qypA5 ILE 42 HB -0.30 -0.04 0.11 -0.04 1.89 1.62 1qypA5 ILE 42 HG12 0.14 -0.02 -0.19 -0.04 1.49 1.37 1qypA5 ILE 42 HG13 0.04 -0.04 -0.27 -0.04 1.21 0.89 1qypA5 ILE 42 HG23 -0.38 -0.01 -0.26 -0.04 0.93 0.24 1qypA5 ILE 42 HD13 0.00 0.01 -0.13 -0.04 0.88 0.73 1qypA5 PHE 43 H -0.87 0.43 0.27 -0.55 8.34 7.61 1qypA5 PHE 43 HA -0.95 0.27 0.97 -0.75 4.62 4.16 1qypA5 PHE 43 HB2 -1.69 -0.05 0.08 -0.04 3.15 1.45 1qypA5 PHE 43 HB3 -0.68 -0.01 -0.05 -0.04 3.06 2.28 1qypA5 PHE 43 HD2 -0.26 -0.02 -0.24 -0.04 7.28 6.72 1qypA5 PHE 43 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.15 1qypA5 PHE 43 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 1qypA5 TYR 44 H -1.40 0.16 -0.00 -0.55 8.29 6.50 1qypA5 TYR 44 HA -0.49 0.48 0.94 -0.75 4.56 4.73 1qypA5 TYR 44 HB2 -2.40 -0.12 0.08 -0.04 3.06 0.58 1qypA5 TYR 44 HB3 -0.61 0.00 -0.17 -0.04 2.98 2.15 1qypA5 TYR 44 HD2 0.02 0.08 -0.17 -0.04 7.15 7.04 1qypA5 TYR 44 HE2 -0.04 -0.02 -0.15 -0.04 6.85 6.60 1qypA5 LYS 45 H 0.43 0.74 0.18 -0.55 8.42 9.22 1qypA5 LYS 45 HA 0.10 0.32 0.91 -0.75 4.32 4.89 1qypA5 LYS 45 HB2 0.69 0.03 0.07 -0.04 1.87 2.62 1qypA5 LYS 45 HB3 0.52 0.00 0.04 -0.04 1.79 2.32 1qypA5 LYS 45 HG2 0.27 0.02 -0.36 -0.04 1.46 1.36 1qypA5 LYS 45 HG3 0.52 -0.03 -0.22 -0.04 1.46 1.69 1qypA5 LYS 45 HD2 -0.02 -0.01 -0.12 -0.04 1.69 1.50 1qypA5 LYS 45 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 1qypA5 LYS 45 HE2 0.14 -0.03 -0.14 -0.04 2.99 2.92 1qypA5 LYS 45 HE3 0.14 0.05 -0.20 -0.04 2.99 2.93 1qypA5 CYS 46 H 0.53 0.69 0.41 -0.55 8.50 9.58 1qypA5 CYS 46 HA 0.30 0.30 0.61 -0.75 4.58 5.04 1qypA5 CYS 46 HB2 0.46 0.09 0.14 -0.04 2.97 3.62 1qypA5 CYS 46 HB3 0.48 -0.09 0.34 -0.04 2.97 3.66 1qypA5 THR 47 H 0.02 0.50 0.14 -0.55 8.28 8.39 1qypA5 THR 47 HA 0.28 0.22 0.66 -0.75 4.39 4.79 1qypA5 THR 47 HB -0.10 0.07 0.12 -0.04 4.32 4.36 1qypA5 THR 47 HG23 -0.81 0.03 -0.29 -0.04 1.22 0.12 1qypA5 LYS 48 H 0.17 -0.02 -0.58 -0.55 8.42 7.45 1qypA5 LYS 48 HA 0.09 0.27 0.76 -0.75 4.32 4.69 1qypA5 LYS 48 HB2 0.07 0.07 -0.18 -0.04 1.87 1.79 1qypA5 LYS 48 HB3 0.10 -0.28 0.12 -0.04 1.79 1.69 1qypA5 LYS 48 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.34 1qypA5 LYS 48 HG3 0.06 0.09 -0.02 -0.04 1.46 1.55 1qypA5 LYS 48 HD2 0.04 -0.12 -0.03 -0.04 1.69 1.54 1qypA5 LYS 48 HD3 0.03 0.05 -0.08 -0.04 1.68 1.64 1qypA5 LYS 48 HE2 0.03 0.03 -0.02 -0.04 2.99 3.00 1qypA5 LYS 48 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1qypA5 CYS 49 H 0.13 -0.01 0.12 -0.55 8.50 8.19 1qypA5 CYS 49 HA 0.08 0.22 0.57 -0.75 4.58 4.71 1qypA5 CYS 49 HB2 0.08 0.12 0.04 -0.04 2.97 3.16 1qypA5 CYS 49 HB3 0.08 -0.02 0.08 -0.04 2.97 3.06 1qypA5 GLY 50 H 0.21 -0.20 -0.17 -0.55 8.43 7.73 1qypA5 GLY 50 HA2 0.23 0.16 0.25 -0.51 4.01 4.14 1qypA5 GLY 50 HA3 0.15 0.18 0.57 -0.51 4.01 4.41 1qypA5 HIS 51 H 0.39 -0.04 0.17 -0.55 8.41 8.38 1qypA5 HIS 51 HA 0.24 0.29 0.91 -0.75 4.63 5.31 1qypA5 HIS 51 HB2 0.17 0.07 -0.09 -0.04 3.26 3.37 1qypA5 HIS 51 HB3 0.29 -0.18 0.12 -0.04 3.20 3.38 1qypA5 HIS 51 HD2 -0.09 -0.21 -0.04 -0.04 6.97 6.58 1qypA5 HIS 51 HE1 0.19 0.08 0.01 -0.04 7.75 7.98 1qypA5 THR 52 H 0.11 0.25 0.19 -0.55 8.28 8.27 1qypA5 THR 52 HA -0.28 0.49 1.01 -0.75 4.39 4.86 1qypA5 THR 52 HB 0.24 -0.06 -0.41 -0.04 4.32 4.05 1qypA5 THR 52 HG23 0.30 0.01 -0.15 -0.04 1.22 1.35 1qypA5 TRP 53 H -1.12 0.27 0.19 -0.55 7.97 6.77 1qypA5 TRP 53 HA -0.16 0.21 0.87 -0.75 4.62 4.79 1qypA5 TRP 53 HB2 -0.20 -0.07 0.25 -0.04 3.23 3.17 1qypA5 TRP 53 HB3 -0.14 0.01 -0.02 -0.04 3.23 3.03 1qypA5 TRP 53 HD1 -0.21 0.19 0.07 -0.04 7.22 7.23 1qypA5 TRP 53 HE1 0.21 -0.00 -0.03 -0.04 10.20 10.34 1qypA5 TRP 53 HE3 -0.63 -0.23 -0.30 -0.04 7.59 6.39 1qypA5 TRP 53 HZ2 0.05 -0.03 -0.10 -0.04 7.44 7.31 1qypA5 TRP 53 HZ3 -0.03 -0.08 -0.02 -0.04 7.13 6.96 1qypA5 TRP 53 HH2 0.06 -0.12 -0.16 -0.04 7.19 6.93 1qypA5 ARG 54 H -0.11 0.17 0.22 -0.55 8.46 8.19 1qypA5 ARG 54 HA -1.29 0.29 0.99 -0.75 4.34 3.57 1qypA5 ARG 54 HB2 -0.86 0.02 -0.01 -0.04 1.90 1.01 1qypA5 ARG 54 HB3 -1.14 -0.01 -0.23 -0.04 1.80 0.38 1qypA5 ARG 54 HG2 -0.41 -0.01 -0.10 -0.04 1.67 1.11 1qypA5 ARG 54 HG3 -0.09 0.02 -0.13 -0.04 1.67 1.42 1qypA5 ARG 54 HD2 -0.15 0.04 -0.07 -0.04 3.22 2.99 1qypA5 ARG 54 HD3 -0.08 -0.09 0.06 -0.04 3.22 3.06 1qypA5 SER 55 H -0.71 0.34 0.33 -0.55 8.46 7.87 1qypA5 SER 55 HA -0.59 0.13 0.95 -0.75 4.49 4.22 1qypA5 SER 55 HB2 -0.45 -0.09 0.10 -0.04 3.95 3.47 1qypA5 SER 55 HB3 -0.24 0.01 0.10 -0.04 3.93 3.75 1qypA5 TYR 56 H -0.30 0.12 0.18 -0.55 8.29 7.74 1qypA5 TYR 56 HA -0.07 0.20 0.85 -0.75 4.56 4.79 1qypA5 TYR 56 HB2 -0.03 0.00 0.04 -0.04 3.06 3.03 1qypA5 TYR 56 HB3 -0.03 0.04 0.11 -0.04 2.98 3.06 1qypA5 TYR 56 HD2 -0.05 0.08 -0.13 -0.04 7.15 7.01 1qypA5 TYR 56 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.65 1qypA5 GLU 57 H 0.11 0.15 0.07 -0.55 8.60 8.38 1qypA5 GLU 57 HA 0.03 0.22 0.61 -0.75 4.29 4.39 1qypA5 GLU 57 HB2 0.04 0.15 -0.00 -0.04 2.09 2.23 1qypA5 GLU 57 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 1qypA5 GLU 57 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 1qypA5 GLU 57 HG3 0.02 0.02 0.02 -0.04 2.34 2.36