============================================================================= 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 3.939 -5.082 -19.453 -99.200 -91.000 TYR 27 0.840 -4.520 9.062 -6.952 -99.200 -91.000 TRP 28 1.040 -7.995 3.665 -1.658 -99.200 -91.000 TRP6 28 1.020 -9.123 1.551 -1.681 -99.200 -91.000 TRP 29 1.040 -2.054 -0.110 -5.516 -99.200 -91.000 TRP6 29 1.020 -1.342 2.157 -5.226 -99.200 -91.000 PHE 43 1.000 2.671 -1.431 -2.507 -99.200 -91.000 TYR 44 0.840 -2.681 3.482 1.891 -99.200 -91.000 HIS 51 0.900 6.907 8.270 -2.017 -99.200 -91.000 TRP 53 1.040 2.378 5.437 1.901 -99.200 -91.000 TRP6 53 1.020 1.851 7.380 0.598 -99.200 -91.000 TYR 56 0.840 0.209 -0.819 9.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA18 GLY 1 HA2 -0.12 -0.04 0.13 -0.51 4.01 3.47 1qypA18 GLY 1 HA3 -0.08 -0.01 0.17 -0.51 4.01 3.57 1qypA18 SER 2 H -0.34 0.22 -0.06 -0.55 8.46 7.73 1qypA18 SER 2 HA -0.08 0.00 0.43 -0.75 4.49 4.09 1qypA18 SER 2 HB2 -0.05 -0.03 -0.62 -0.04 3.95 3.21 1qypA18 SER 2 HB3 -0.02 -0.05 0.11 -0.04 3.93 3.93 1qypA18 HIS 3 H -0.04 0.10 0.10 -0.55 8.41 8.02 1qypA18 HIS 3 HA -0.03 0.19 0.84 -0.75 4.63 4.87 1qypA18 HIS 3 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.22 1qypA18 HIS 3 HB3 -0.05 0.05 0.14 -0.04 3.20 3.30 1qypA18 HIS 3 HD2 -0.03 0.14 -0.06 -0.04 6.97 6.98 1qypA18 HIS 3 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1qypA18 MET 4 H 0.02 0.12 0.17 -0.55 8.47 8.23 1qypA18 MET 4 HA -0.03 0.17 0.85 -0.75 4.52 4.75 1qypA18 MET 4 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.15 1qypA18 MET 4 HB3 -0.07 0.05 0.06 -0.04 2.03 2.03 1qypA18 MET 4 HG2 -0.01 0.09 -0.08 -0.04 2.63 2.58 1qypA18 MET 4 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.47 1qypA18 MET 4 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 1qypA18 GLU 5 H -0.14 0.07 0.11 -0.55 8.60 8.10 1qypA18 GLU 5 HA -0.20 0.05 0.32 -0.75 4.29 3.71 1qypA18 GLU 5 HB2 -0.28 -0.03 0.02 -0.04 2.09 1.76 1qypA18 GLU 5 HB3 -0.40 0.07 0.06 -0.04 1.99 1.68 1qypA18 GLU 5 HG2 -0.23 -0.03 0.05 -0.04 2.34 2.09 1qypA18 GLU 5 HG3 -0.34 0.01 0.02 -0.04 2.34 1.99 1qypA18 GLN 6 H -0.22 0.19 0.16 -0.55 8.47 8.05 1qypA18 GLN 6 HA -0.14 0.16 0.88 -0.75 4.36 4.51 1qypA18 GLN 6 HB2 -0.13 0.00 0.05 -0.04 2.15 2.03 1qypA18 GLN 6 HB3 -0.11 -0.03 0.06 -0.04 2.02 1.90 1qypA18 GLN 6 HG2 -0.12 0.28 -0.37 -0.04 2.40 2.15 1qypA18 GLN 6 HG3 -0.10 0.00 -0.11 -0.04 2.39 2.15 1qypA18 GLN 6 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.84 1qypA18 GLN 6 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.57 1qypA18 ASP 7 H -0.12 0.15 0.13 -0.55 8.40 8.02 1qypA18 ASP 7 HA -0.11 -0.04 0.33 -0.75 4.63 4.05 1qypA18 ASP 7 HB2 -0.12 -0.10 -0.53 -0.04 2.71 1.92 1qypA18 ASP 7 HB3 -0.14 0.21 0.20 -0.04 2.70 2.93 1qypA18 LEU 8 H -0.17 -0.02 -0.44 -0.55 8.37 7.19 1qypA18 LEU 8 HA -0.32 0.09 0.16 -0.75 4.35 3.53 1qypA18 LEU 8 HB2 -0.17 -0.07 -0.02 -0.04 1.64 1.34 1qypA18 LEU 8 HB3 -0.18 0.03 -0.11 -0.04 1.64 1.33 1qypA18 LEU 8 HG -0.19 -0.01 -0.08 -0.04 1.64 1.32 1qypA18 LEU 8 HD13 -0.39 0.02 -0.08 -0.04 0.93 0.45 1qypA18 LEU 8 HD23 -0.30 0.02 -0.20 -0.04 0.89 0.37 1qypA18 LYS 9 H -0.13 -0.07 -0.29 -0.55 8.42 7.38 1qypA18 LYS 9 HA -0.09 0.01 0.26 -0.75 4.32 3.74 1qypA18 LYS 9 HB2 -0.08 -0.09 0.05 -0.04 1.87 1.72 1qypA18 LYS 9 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 1qypA18 LYS 9 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 1qypA18 LYS 9 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1qypA18 LYS 9 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 1qypA18 LYS 9 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 1qypA18 LYS 9 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1qypA18 LYS 9 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 1qypA18 THR 10 H -0.08 -0.07 -0.10 -0.55 8.28 7.48 1qypA18 THR 10 HA -0.02 -0.02 0.46 -0.75 4.39 4.05 1qypA18 THR 10 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1qypA18 THR 10 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 1qypA18 LEU 11 H 0.01 0.06 0.11 -0.55 8.37 8.01 1qypA18 LEU 11 HA -0.11 0.01 0.45 -0.75 4.35 3.94 1qypA18 LEU 11 HB2 -0.19 0.38 -0.77 -0.04 1.64 1.02 1qypA18 LEU 11 HB3 0.02 -0.12 -0.05 -0.04 1.64 1.44 1qypA18 LEU 11 HG -0.21 -0.04 0.17 -0.04 1.64 1.52 1qypA18 LEU 11 HD13 -0.40 0.00 -0.05 -0.04 0.93 0.44 1qypA18 LEU 11 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.64 1qypA18 PRO 12 HA 0.10 -0.00 0.48 -0.51 4.44 4.51 1qypA18 PRO 12 HB2 0.11 0.06 0.04 -0.04 2.28 2.45 1qypA18 PRO 12 HB3 0.16 0.01 0.14 -0.04 2.02 2.28 1qypA18 PRO 12 HG2 -0.45 0.06 0.14 -0.04 2.03 1.74 1qypA18 PRO 12 HG3 -0.06 0.01 0.11 -0.04 2.03 2.05 1qypA18 PRO 12 HD2 -0.26 0.15 0.24 -0.04 3.68 3.77 1qypA18 PRO 12 HD3 -0.10 0.10 0.16 -0.04 3.65 3.77 1qypA18 THR 13 H 0.20 0.08 0.26 -0.55 8.28 8.27 1qypA18 THR 13 HA 0.33 0.08 0.95 -0.75 4.39 5.00 1qypA18 THR 13 HB -0.08 0.02 -0.05 -0.04 4.32 4.17 1qypA18 THR 13 HG23 -0.36 0.02 -0.18 -0.04 1.22 0.67 1qypA18 THR 14 H 0.34 0.77 0.34 -0.55 8.28 9.17 1qypA18 THR 14 HA 0.02 0.16 0.89 -0.75 4.39 4.70 1qypA18 THR 14 HB -0.61 0.02 -0.17 -0.04 4.32 3.52 1qypA18 THR 14 HG23 0.00 -0.00 -0.25 -0.04 1.22 0.92 1qypA18 LYS 15 H -0.08 0.14 0.14 -0.55 8.42 8.06 1qypA18 LYS 15 HA -0.02 0.10 0.77 -0.75 4.32 4.42 1qypA18 LYS 15 HB2 -0.06 -0.04 0.23 -0.04 1.87 1.96 1qypA18 LYS 15 HB3 -0.04 0.05 0.08 -0.04 1.79 1.84 1qypA18 LYS 15 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1qypA18 LYS 15 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1qypA18 LYS 15 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1qypA18 LYS 15 HD3 -0.01 0.19 0.15 -0.04 1.68 1.97 1qypA18 LYS 15 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1qypA18 LYS 15 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1qypA18 ILE 16 H 0.00 0.30 0.23 -0.55 8.25 8.24 1qypA18 ILE 16 HA -0.05 0.10 0.47 -0.75 4.18 3.95 1qypA18 ILE 16 HB -0.21 0.05 -0.61 -0.04 1.89 1.08 1qypA18 ILE 16 HG12 0.19 0.04 0.04 -0.04 1.49 1.71 1qypA18 ILE 16 HG13 -0.04 0.02 0.10 -0.04 1.21 1.25 1qypA18 ILE 16 HG23 0.26 0.00 -0.41 -0.04 0.93 0.73 1qypA18 ILE 16 HD13 -0.45 -0.00 -0.10 -0.04 0.88 0.28 1qypA18 THR 17 H -0.01 0.14 0.05 -0.55 8.28 7.91 1qypA18 THR 17 HA -0.01 0.33 0.81 -0.75 4.39 4.77 1qypA18 THR 17 HB -0.14 -0.03 -0.13 -0.04 4.32 3.98 1qypA18 THR 17 HG23 -0.05 0.12 0.04 -0.04 1.22 1.30 1qypA18 CYS 18 H -0.08 0.44 0.04 -0.55 8.50 8.36 1qypA18 CYS 18 HA -0.64 0.29 0.91 -0.75 4.58 4.39 1qypA18 CYS 18 HB2 0.13 0.11 0.01 -0.04 2.97 3.17 1qypA18 CYS 18 HB3 0.02 -0.32 0.34 -0.04 2.97 2.97 1qypA18 PRO 19 HA -0.13 0.14 0.32 -0.51 4.44 4.25 1qypA18 PRO 19 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.20 1qypA18 PRO 19 HB3 -0.16 0.06 0.09 -0.04 2.02 1.97 1qypA18 PRO 19 HG2 -0.26 0.03 0.03 -0.04 2.03 1.79 1qypA18 PRO 19 HG3 -0.47 0.08 0.03 -0.04 2.03 1.63 1qypA18 PRO 19 HD2 -0.65 0.05 0.19 -0.04 3.68 3.23 1qypA18 PRO 19 HD3 -1.00 0.34 0.11 -0.04 3.65 3.06 1qypA18 LYS 20 H -0.03 -0.17 -0.76 -0.55 8.42 6.91 1qypA18 LYS 20 HA -0.07 0.26 0.76 -0.75 4.32 4.51 1qypA18 LYS 20 HB2 0.03 -0.13 0.08 -0.04 1.87 1.81 1qypA18 LYS 20 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 1qypA18 LYS 20 HG2 -0.19 0.11 -0.03 -0.04 1.46 1.31 1qypA18 LYS 20 HG3 -0.61 -0.02 -0.10 -0.04 1.46 0.69 1qypA18 LYS 20 HD2 -0.70 -0.03 -0.05 -0.04 1.69 0.87 1qypA18 LYS 20 HD3 -0.17 0.01 -0.06 -0.04 1.68 1.43 1qypA18 LYS 20 HE2 -0.24 0.02 -0.03 -0.04 2.99 2.69 1qypA18 LYS 20 HE3 -0.28 0.01 -0.02 -0.04 2.99 2.66 1qypA18 CYS 21 H 0.04 -0.08 0.10 -0.55 8.50 8.01 1qypA18 CYS 21 HA 0.01 0.24 0.66 -0.75 4.58 4.73 1qypA18 CYS 21 HB2 0.04 0.11 0.04 -0.04 2.97 3.12 1qypA18 CYS 21 HB3 0.05 -0.01 0.06 -0.04 2.97 3.03 1qypA18 GLY 22 H 0.00 -0.10 0.09 -0.55 8.43 7.88 1qypA18 GLY 22 HA2 -0.03 0.14 0.34 -0.51 4.01 3.95 1qypA18 GLY 22 HA3 -0.01 0.23 0.85 -0.51 4.01 4.56 1qypA18 ASN 23 H 0.04 -0.20 0.13 -0.55 8.53 7.95 1qypA18 ASN 23 HA 0.04 0.15 0.36 -0.75 4.76 4.55 1qypA18 ASN 23 HB2 0.09 -0.08 0.10 -0.04 2.88 2.96 1qypA18 ASN 23 HB3 0.12 -0.00 0.08 -0.04 2.79 2.94 1qypA18 ASN 23 HD21 0.05 0.10 0.08 -0.04 7.03 7.22 1qypA18 ASN 23 HD22 0.05 0.18 0.04 -0.04 7.74 7.96 1qypA18 ASP 24 H 0.04 0.10 0.21 -0.55 8.40 8.20 1qypA18 ASP 24 HA 0.01 0.22 0.98 -0.75 4.63 5.08 1qypA18 ASP 24 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 1qypA18 ASP 24 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 1qypA18 THR 25 H 0.06 -0.07 0.09 -0.55 8.28 7.82 1qypA18 THR 25 HA 0.03 0.02 0.90 -0.75 4.39 4.59 1qypA18 THR 25 HB -0.01 -0.08 0.01 -0.04 4.32 4.21 1qypA18 THR 25 HG23 -0.02 0.08 0.03 -0.04 1.22 1.26 1qypA18 ALA 26 H 0.04 0.64 0.27 -0.55 8.40 8.79 1qypA18 ALA 26 HA 0.07 0.05 0.56 -0.75 4.34 4.26 1qypA18 ALA 26 HB3 0.27 -0.03 -0.71 -0.04 1.41 0.90 1qypA18 TYR 27 H 0.34 0.94 0.28 -0.55 8.29 9.30 1qypA18 TYR 27 HA 0.26 0.10 0.63 -0.75 4.56 4.79 1qypA18 TYR 27 HB2 0.32 -0.16 0.08 -0.04 3.06 3.26 1qypA18 TYR 27 HB3 0.11 0.09 0.06 -0.04 2.98 3.19 1qypA18 TYR 27 HD2 0.07 0.15 -0.04 -0.04 7.15 7.29 1qypA18 TYR 27 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 1qypA18 TRP 28 H 0.05 0.45 0.24 -0.55 7.97 8.16 1qypA18 TRP 28 HA -0.09 0.34 0.87 -0.75 4.62 4.99 1qypA18 TRP 28 HB2 0.22 -0.02 -0.03 -0.04 3.23 3.36 1qypA18 TRP 28 HB3 0.42 0.03 -0.33 -0.04 3.23 3.30 1qypA18 TRP 28 HD1 0.13 -0.16 -0.18 -0.04 7.22 6.97 1qypA18 TRP 28 HE1 0.09 0.03 -0.55 -0.04 10.20 9.73 1qypA18 TRP 28 HE3 0.05 0.00 -0.42 -0.04 7.59 7.18 1qypA18 TRP 28 HZ2 0.06 -0.02 -0.04 -0.04 7.44 7.41 1qypA18 TRP 28 HZ3 0.05 -0.04 -0.07 -0.04 7.13 7.02 1qypA18 TRP 28 HH2 0.05 -0.02 -0.02 -0.04 7.19 7.17 1qypA18 TRP 29 H -0.59 0.42 0.29 -0.55 7.97 7.54 1qypA18 TRP 29 HA -0.12 0.14 0.66 -0.75 4.62 4.55 1qypA18 TRP 29 HB2 -0.16 0.01 0.12 -0.04 3.23 3.16 1qypA18 TRP 29 HB3 -0.25 0.12 -0.20 -0.04 3.23 2.85 1qypA18 TRP 29 HD1 -0.18 0.21 -0.26 -0.04 7.22 6.94 1qypA18 TRP 29 HE1 -0.46 0.00 -0.13 -0.04 10.20 9.57 1qypA18 TRP 29 HE3 -0.07 -0.07 -0.45 -0.04 7.59 6.96 1qypA18 TRP 29 HZ2 -0.04 0.03 -0.13 -0.04 7.44 7.26 1qypA18 TRP 29 HZ3 0.04 -0.16 -0.31 -0.04 7.13 6.66 1qypA18 TRP 29 HH2 -0.07 -0.03 -0.26 -0.04 7.19 6.80 1qypA18 GLU 30 H 0.19 0.16 0.15 -0.55 8.60 8.55 1qypA18 GLU 30 HA -0.04 0.11 0.63 -0.75 4.29 4.24 1qypA18 GLU 30 HB2 0.05 0.03 -0.12 -0.04 2.09 2.01 1qypA18 GLU 30 HB3 0.10 0.03 -0.03 -0.04 1.99 2.05 1qypA18 GLU 30 HG2 0.11 0.00 0.10 -0.04 2.34 2.52 1qypA18 GLU 30 HG3 0.09 -0.01 0.09 -0.04 2.34 2.46 1qypA18 MET 31 H 0.02 0.49 -0.10 -0.55 8.47 8.33 1qypA18 MET 31 HA -0.01 0.17 0.87 -0.75 4.52 4.79 1qypA18 MET 31 HB2 -0.05 0.28 0.19 -0.04 2.15 2.53 1qypA18 MET 31 HB3 -0.26 -0.09 0.02 -0.04 2.03 1.65 1qypA18 MET 31 HG2 -0.06 0.08 -0.07 -0.04 2.63 2.54 1qypA18 MET 31 HG3 -0.39 -0.03 -0.35 -0.04 2.56 1.74 1qypA18 MET 31 HE3 -0.25 -0.00 -0.06 -0.04 2.10 1.75 1qypA18 GLN 32 H 0.01 0.29 0.01 -0.55 8.47 8.22 1qypA18 GLN 32 HA 0.04 -0.04 0.95 -0.75 4.36 4.55 1qypA18 GLN 32 HB2 0.02 0.05 0.10 -0.04 2.15 2.27 1qypA18 GLN 32 HB3 0.02 0.01 -0.02 -0.04 2.02 2.00 1qypA18 GLN 32 HG2 0.01 0.04 0.03 -0.04 2.40 2.45 1qypA18 GLN 32 HG3 0.01 -0.01 0.17 -0.04 2.39 2.52 1qypA18 GLN 32 HE21 -0.00 0.00 0.05 -0.04 6.97 6.98 1qypA18 GLN 32 HE22 0.00 0.02 0.04 -0.04 7.69 7.72 1qypA18 THR 33 H 0.05 0.01 0.00 -0.55 8.28 7.79 1qypA18 THR 33 HA 0.01 0.26 0.89 -0.75 4.39 4.80 1qypA18 THR 33 HB -0.00 0.01 -0.16 -0.04 4.32 4.12 1qypA18 THR 33 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 1qypA18 ARG 34 H 0.06 -0.18 0.08 -0.55 8.46 7.87 1qypA18 ARG 34 HA 0.03 0.18 0.59 -0.75 4.34 4.39 1qypA18 ARG 34 HB2 0.06 -0.15 -0.04 -0.04 1.90 1.73 1qypA18 ARG 34 HB3 0.04 0.14 0.05 -0.04 1.80 2.00 1qypA18 ARG 34 HG2 0.03 0.15 0.26 -0.04 1.67 2.07 1qypA18 ARG 34 HG3 0.04 -0.05 -0.22 -0.04 1.67 1.40 1qypA18 ARG 34 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 1qypA18 ARG 34 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 1qypA18 ALA 35 H 0.07 0.05 0.16 -0.55 8.40 8.13 1qypA18 ALA 35 HA 0.05 0.03 0.35 -0.75 4.34 4.01 1qypA18 ALA 35 HB3 0.04 -0.01 -0.24 -0.04 1.41 1.16 1qypA18 GLY 36 H 0.03 -0.05 0.07 -0.55 8.43 7.94 1qypA18 GLY 36 HA2 0.02 0.17 0.46 -0.51 4.01 4.15 1qypA18 GLY 36 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1qypA18 ASP 37 H 0.03 0.08 0.18 -0.55 8.40 8.14 1qypA18 ASP 37 HA 0.02 0.22 0.79 -0.75 4.63 4.90 1qypA18 ASP 37 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 1qypA18 ASP 37 HB3 0.04 -0.03 0.14 -0.04 2.70 2.81 1qypA18 GLU 38 H 0.04 -0.18 -0.01 -0.55 8.60 7.90 1qypA18 GLU 38 HA 0.03 0.21 0.62 -0.75 4.29 4.39 1qypA18 GLU 38 HB2 0.05 0.17 -0.23 -0.04 2.09 2.05 1qypA18 GLU 38 HB3 0.05 -0.16 -0.12 -0.04 1.99 1.71 1qypA18 GLU 38 HG2 0.02 0.17 -0.14 -0.04 2.34 2.34 1qypA18 GLU 38 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.13 1qypA18 PRO 39 HA 0.03 0.03 0.28 -0.51 4.44 4.26 1qypA18 PRO 39 HB2 0.02 0.04 -0.10 -0.04 2.28 2.20 1qypA18 PRO 39 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1qypA18 PRO 39 HG2 0.01 0.04 0.02 -0.04 2.03 2.07 1qypA18 PRO 39 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1qypA18 PRO 39 HD2 0.02 0.13 0.15 -0.04 3.68 3.94 1qypA18 PRO 39 HD3 0.02 0.19 0.02 -0.04 3.65 3.84 1qypA18 SER 40 H 0.03 0.03 0.08 -0.55 8.46 8.06 1qypA18 SER 40 HA 0.04 0.04 -0.02 -0.75 4.49 3.80 1qypA18 SER 40 HB2 0.02 -0.04 -0.25 -0.04 3.95 3.65 1qypA18 SER 40 HB3 0.02 0.24 -0.03 -0.04 3.93 4.13 1qypA18 THR 41 H 0.09 0.31 0.25 -0.55 8.28 8.39 1qypA18 THR 41 HA -0.01 0.07 0.51 -0.75 4.39 4.20 1qypA18 THR 41 HB 0.20 -0.03 0.19 -0.04 4.32 4.64 1qypA18 THR 41 HG23 -0.23 0.01 -0.17 -0.04 1.22 0.79 1qypA18 ILE 42 H -0.15 0.04 0.17 -0.55 8.25 7.76 1qypA18 ILE 42 HA -0.23 0.25 0.82 -0.75 4.18 4.26 1qypA18 ILE 42 HB -0.32 -0.18 0.22 -0.04 1.89 1.57 1qypA18 ILE 42 HG12 -0.07 -0.01 -0.03 -0.04 1.49 1.34 1qypA18 ILE 42 HG13 -0.07 0.06 0.00 -0.04 1.21 1.16 1qypA18 ILE 42 HG23 -0.67 0.04 -0.11 -0.04 0.93 0.16 1qypA18 ILE 42 HD13 0.12 0.07 -0.40 -0.04 0.88 0.62 1qypA18 PHE 43 H -0.87 0.46 0.34 -0.55 8.34 7.72 1qypA18 PHE 43 HA -0.87 0.25 0.86 -0.75 4.62 4.10 1qypA18 PHE 43 HB2 -2.29 -0.04 0.06 -0.04 3.15 0.84 1qypA18 PHE 43 HB3 -0.96 -0.04 -0.01 -0.04 3.06 2.01 1qypA18 PHE 43 HD2 -0.24 -0.01 -0.17 -0.04 7.28 6.82 1qypA18 PHE 43 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.24 1qypA18 PHE 43 HZ -0.01 -0.06 -0.05 -0.04 7.32 7.16 1qypA18 TYR 44 H -1.17 0.22 0.06 -0.55 8.29 6.86 1qypA18 TYR 44 HA -0.50 0.54 0.99 -0.75 4.56 4.84 1qypA18 TYR 44 HB2 -2.45 -0.13 0.06 -0.04 3.06 0.49 1qypA18 TYR 44 HB3 -0.70 0.01 -0.10 -0.04 2.98 2.14 1qypA18 TYR 44 HD2 0.07 0.13 -0.08 -0.04 7.15 7.23 1qypA18 TYR 44 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1qypA18 LYS 45 H 0.42 0.40 -0.02 -0.55 8.42 8.66 1qypA18 LYS 45 HA 0.09 0.25 0.54 -0.75 4.32 4.45 1qypA18 LYS 45 HB2 0.69 0.01 0.05 -0.04 1.87 2.58 1qypA18 LYS 45 HB3 0.52 0.05 0.07 -0.04 1.79 2.39 1qypA18 LYS 45 HG2 0.24 -0.04 -0.35 -0.04 1.46 1.28 1qypA18 LYS 45 HG3 0.41 -0.01 -0.16 -0.04 1.46 1.65 1qypA18 LYS 45 HD2 -0.19 0.02 -0.09 -0.04 1.69 1.38 1qypA18 LYS 45 HD3 0.03 0.03 -0.09 -0.04 1.68 1.62 1qypA18 LYS 45 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 1qypA18 LYS 45 HE3 0.13 -0.01 -0.28 -0.04 2.99 2.78 1qypA18 CYS 46 H 0.46 0.64 0.42 -0.55 8.50 9.46 1qypA18 CYS 46 HA 0.39 0.32 0.60 -0.75 4.58 5.13 1qypA18 CYS 46 HB2 0.52 0.09 0.11 -0.04 2.97 3.65 1qypA18 CYS 46 HB3 0.60 0.00 0.34 -0.04 2.97 3.87 1qypA18 THR 47 H 0.12 0.59 0.17 -0.55 8.28 8.61 1qypA18 THR 47 HA 0.22 0.22 0.73 -0.75 4.39 4.80 1qypA18 THR 47 HB -0.06 0.06 0.10 -0.04 4.32 4.39 1qypA18 THR 47 HG23 -0.38 0.00 -0.33 -0.04 1.22 0.47 1qypA18 LYS 48 H 0.18 0.01 -0.35 -0.55 8.42 7.71 1qypA18 LYS 48 HA 0.09 0.22 0.62 -0.75 4.32 4.49 1qypA18 LYS 48 HB2 0.08 0.11 -0.22 -0.04 1.87 1.80 1qypA18 LYS 48 HB3 0.11 -0.25 0.04 -0.04 1.79 1.65 1qypA18 LYS 48 HG2 0.06 -0.04 -0.10 -0.04 1.46 1.34 1qypA18 LYS 48 HG3 0.07 0.07 -0.19 -0.04 1.46 1.36 1qypA18 LYS 48 HD2 0.04 0.03 0.00 -0.04 1.69 1.73 1qypA18 LYS 48 HD3 0.05 0.09 0.09 -0.04 1.68 1.87 1qypA18 LYS 48 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1qypA18 LYS 48 HE3 0.04 -0.10 -0.10 -0.04 2.99 2.80 1qypA18 CYS 49 H 0.16 -0.07 0.12 -0.55 8.50 8.16 1qypA18 CYS 49 HA 0.09 0.28 0.80 -0.75 4.58 5.00 1qypA18 CYS 49 HB2 0.08 0.11 0.04 -0.04 2.97 3.16 1qypA18 CYS 49 HB3 0.09 -0.02 0.02 -0.04 2.97 3.02 1qypA18 GLY 50 H 0.22 -0.22 0.02 -0.55 8.43 7.91 1qypA18 GLY 50 HA2 0.22 0.12 0.28 -0.51 4.01 4.12 1qypA18 GLY 50 HA3 0.15 0.21 0.65 -0.51 4.01 4.51 1qypA18 HIS 51 H 0.40 0.03 0.19 -0.55 8.41 8.49 1qypA18 HIS 51 HA 0.23 0.27 0.92 -0.75 4.63 5.30 1qypA18 HIS 51 HB2 0.21 0.06 -0.16 -0.04 3.26 3.33 1qypA18 HIS 51 HB3 0.38 -0.17 0.14 -0.04 3.20 3.51 1qypA18 HIS 51 HD2 0.20 0.07 0.11 -0.04 6.97 7.30 1qypA18 HIS 51 HE1 0.15 0.02 -0.09 -0.04 7.75 7.78 1qypA18 THR 52 H 0.04 0.24 0.14 -0.55 8.28 8.16 1qypA18 THR 52 HA -0.43 0.59 1.03 -0.75 4.39 4.82 1qypA18 THR 52 HB 0.32 -0.05 -0.26 -0.04 4.32 4.30 1qypA18 THR 52 HG23 0.28 0.01 0.03 -0.04 1.22 1.50 1qypA18 TRP 53 H -1.15 0.26 0.20 -0.55 7.97 6.73 1qypA18 TRP 53 HA -0.18 0.23 0.87 -0.75 4.62 4.79 1qypA18 TRP 53 HB2 -0.09 -0.05 0.23 -0.04 3.23 3.29 1qypA18 TRP 53 HB3 -0.10 0.00 0.01 -0.04 3.23 3.10 1qypA18 TRP 53 HD1 0.05 0.12 -0.12 -0.04 7.22 7.23 1qypA18 TRP 53 HE1 0.23 -0.01 -0.08 -0.04 10.20 10.31 1qypA18 TRP 53 HE3 -0.28 -0.18 -0.25 -0.04 7.59 6.84 1qypA18 TRP 53 HZ2 -0.00 -0.07 -0.14 -0.04 7.44 7.19 1qypA18 TRP 53 HZ3 0.13 -0.15 0.25 -0.04 7.13 7.32 1qypA18 TRP 53 HH2 0.10 -0.15 -0.18 -0.04 7.19 6.92 1qypA18 ARG 54 H 0.12 0.22 0.20 -0.55 8.46 8.45 1qypA18 ARG 54 HA -0.92 0.22 0.92 -0.75 4.34 3.80 1qypA18 ARG 54 HB2 -0.57 -0.02 -0.04 -0.04 1.90 1.23 1qypA18 ARG 54 HB3 -1.02 0.00 -0.23 -0.04 1.80 0.52 1qypA18 ARG 54 HG2 -0.07 -0.09 0.21 -0.04 1.67 1.68 1qypA18 ARG 54 HG3 -0.09 0.13 -0.02 -0.04 1.67 1.64 1qypA18 ARG 54 HD2 -0.15 -0.01 -0.05 -0.04 3.22 2.97 1qypA18 ARG 54 HD3 -0.04 0.01 0.01 -0.04 3.22 3.16 1qypA18 SER 55 H -0.41 0.67 0.21 -0.55 8.46 8.39 1qypA18 SER 55 HA 0.25 0.14 0.60 -0.75 4.49 4.73 1qypA18 SER 55 HB2 -0.21 -0.23 0.30 -0.04 3.95 3.76 1qypA18 SER 55 HB3 -0.04 0.04 0.17 -0.04 3.93 4.06 1qypA18 TYR 56 H -0.39 0.04 0.18 -0.55 8.29 7.57 1qypA18 TYR 56 HA -0.03 0.03 0.36 -0.75 4.56 4.17 1qypA18 TYR 56 HB2 -0.01 -0.03 0.17 -0.04 3.06 3.15 1qypA18 TYR 56 HB3 -0.01 0.30 -0.04 -0.04 2.98 3.18 1qypA18 TYR 56 HD2 0.01 0.03 -0.24 -0.04 7.15 6.91 1qypA18 TYR 56 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 1qypA18 GLU 57 H -0.23 -0.02 0.13 -0.55 8.60 7.94 1qypA18 GLU 57 HA -0.06 0.24 0.47 -0.75 4.29 4.19 1qypA18 GLU 57 HB2 -0.58 -0.10 -0.31 -0.04 2.09 1.06 1qypA18 GLU 57 HB3 -0.21 0.02 0.05 -0.04 1.99 1.81 1qypA18 GLU 57 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.30 1qypA18 GLU 57 HG3 -0.00 0.19 0.13 -0.04 2.34 2.62