============================================================================= 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 2.452 11.139 -25.692 -99.200 -91.000 TYR 27 0.840 -4.609 9.114 -6.863 -99.200 -91.000 TRP 28 1.040 -7.798 3.361 -1.133 -99.200 -91.000 TRP6 28 1.020 -8.666 1.141 -0.885 -99.200 -91.000 TRP 29 1.040 -2.376 -0.203 -5.567 -99.200 -91.000 TRP6 29 1.020 -1.640 2.070 -5.364 -99.200 -91.000 PHE 43 1.000 2.755 -1.519 -2.942 -99.200 -91.000 TYR 44 0.840 -2.492 3.591 1.906 -99.200 -91.000 HIS 51 0.900 5.709 8.803 -0.640 -99.200 -91.000 TRP 53 1.040 2.591 5.426 1.735 -99.200 -91.000 TRP6 53 1.020 1.993 7.314 0.384 -99.200 -91.000 TYR 56 0.840 2.844 -5.298 7.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA15 GLY 1 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.66 1qypA15 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.60 1qypA15 SER 2 H 0.05 0.17 -0.03 -0.55 8.46 8.11 1qypA15 SER 2 HA -0.02 0.21 0.88 -0.75 4.49 4.81 1qypA15 SER 2 HB2 -0.01 0.01 -0.10 -0.04 3.95 3.81 1qypA15 SER 2 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.05 1qypA15 HIS 3 H 0.04 0.33 -0.02 -0.55 8.41 8.22 1qypA15 HIS 3 HA -0.01 0.07 0.52 -0.75 4.63 4.45 1qypA15 HIS 3 HB2 -0.02 -0.02 -0.50 -0.04 3.26 2.69 1qypA15 HIS 3 HB3 -0.01 0.02 -0.12 -0.04 3.20 3.05 1qypA15 HIS 3 HD2 -0.01 -0.12 0.11 -0.04 6.97 6.91 1qypA15 HIS 3 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.72 1qypA15 MET 4 H 0.17 0.16 0.12 -0.55 8.47 8.37 1qypA15 MET 4 HA 0.05 0.02 0.32 -0.75 4.52 4.16 1qypA15 MET 4 HB2 0.06 0.07 -0.52 -0.04 2.15 1.71 1qypA15 MET 4 HB3 0.02 0.05 0.17 -0.04 2.03 2.24 1qypA15 MET 4 HG2 0.07 -0.03 0.07 -0.04 2.63 2.70 1qypA15 MET 4 HG3 0.03 0.01 -0.06 -0.04 2.56 2.49 1qypA15 MET 4 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1qypA15 GLU 5 H -0.01 -0.02 -0.28 -0.55 8.60 7.74 1qypA15 GLU 5 HA -0.03 -0.03 0.20 -0.75 4.29 3.68 1qypA15 GLU 5 HB2 -0.01 0.04 -0.53 -0.04 2.09 1.56 1qypA15 GLU 5 HB3 -0.02 0.08 0.13 -0.04 1.99 2.14 1qypA15 GLU 5 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1qypA15 GLU 5 HG3 -0.00 -0.06 -0.10 -0.04 2.34 2.14 1qypA15 GLN 6 H -0.01 0.07 -0.47 -0.55 8.47 7.51 1qypA15 GLN 6 HA -0.03 -0.02 0.36 -0.75 4.36 3.92 1qypA15 GLN 6 HB2 0.01 0.00 0.13 -0.04 2.15 2.25 1qypA15 GLN 6 HB3 -0.03 0.05 -0.01 -0.04 2.02 2.00 1qypA15 GLN 6 HG2 -0.02 -0.05 0.10 -0.04 2.40 2.38 1qypA15 GLN 6 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1qypA15 GLN 6 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1qypA15 GLN 6 HE22 -0.03 -0.09 0.04 -0.04 7.69 7.57 1qypA15 ASP 7 H -0.06 -0.01 0.17 -0.55 8.40 7.96 1qypA15 ASP 7 HA -0.11 -0.06 0.36 -0.75 4.63 4.08 1qypA15 ASP 7 HB2 -0.08 -0.05 -0.30 -0.04 2.71 2.24 1qypA15 ASP 7 HB3 -0.11 0.18 0.01 -0.04 2.70 2.74 1qypA15 LEU 8 H -0.19 -0.03 0.09 -0.55 8.37 7.69 1qypA15 LEU 8 HA -0.31 -0.07 0.31 -0.75 4.35 3.52 1qypA15 LEU 8 HB2 -0.13 0.46 -0.11 -0.04 1.64 1.82 1qypA15 LEU 8 HB3 -0.21 -0.16 0.11 -0.04 1.64 1.35 1qypA15 LEU 8 HG -0.13 0.06 -0.39 -0.04 1.64 1.14 1qypA15 LEU 8 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1qypA15 LEU 8 HD23 -0.24 -0.03 0.01 -0.04 0.89 0.59 1qypA15 LYS 9 H -0.33 0.06 0.13 -0.55 8.42 7.73 1qypA15 LYS 9 HA -0.06 -0.03 0.34 -0.75 4.32 3.81 1qypA15 LYS 9 HB2 -0.07 0.04 -0.38 -0.04 1.87 1.42 1qypA15 LYS 9 HB3 -0.06 0.18 0.24 -0.04 1.79 2.11 1qypA15 LYS 9 HG2 -0.01 -0.04 0.13 -0.04 1.46 1.50 1qypA15 LYS 9 HG3 0.01 -0.07 0.08 -0.04 1.46 1.45 1qypA15 LYS 9 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 1qypA15 LYS 9 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 1qypA15 LYS 9 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1qypA15 LYS 9 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.88 1qypA15 THR 10 H -0.26 0.06 -0.10 -0.55 8.28 7.42 1qypA15 THR 10 HA -0.03 0.10 0.44 -0.75 4.39 4.15 1qypA15 THR 10 HB -0.09 0.25 -0.23 -0.04 4.32 4.21 1qypA15 THR 10 HG23 -0.19 -0.02 -0.31 -0.04 1.22 0.65 1qypA15 LEU 11 H -0.09 0.08 0.06 -0.55 8.37 7.87 1qypA15 LEU 11 HA -0.16 0.02 0.42 -0.75 4.35 3.87 1qypA15 LEU 11 HB2 -0.08 0.18 0.16 -0.04 1.64 1.86 1qypA15 LEU 11 HB3 -0.20 0.07 0.03 -0.04 1.64 1.50 1qypA15 LEU 11 HG -0.24 -0.23 -0.72 -0.04 1.64 0.41 1qypA15 LEU 11 HD13 -0.53 -0.00 -0.12 -0.04 0.93 0.23 1qypA15 LEU 11 HD23 -0.26 0.02 -0.01 -0.04 0.89 0.60 1qypA15 PRO 12 HA 0.05 -0.00 0.42 -0.51 4.44 4.40 1qypA15 PRO 12 HB2 -0.00 0.07 0.07 -0.04 2.28 2.38 1qypA15 PRO 12 HB3 0.10 0.01 0.13 -0.04 2.02 2.21 1qypA15 PRO 12 HG2 -0.74 0.06 0.17 -0.04 2.03 1.48 1qypA15 PRO 12 HG3 -0.15 0.01 0.12 -0.04 2.03 1.98 1qypA15 PRO 12 HD2 -0.39 0.14 0.27 -0.04 3.68 3.66 1qypA15 PRO 12 HD3 -0.17 0.06 0.22 -0.04 3.65 3.72 1qypA15 THR 13 H 0.18 0.06 0.23 -0.55 8.28 8.20 1qypA15 THR 13 HA 0.38 0.04 0.80 -0.75 4.39 4.85 1qypA15 THR 13 HB 0.02 -0.00 -0.00 -0.04 4.32 4.30 1qypA15 THR 13 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.08 1qypA15 THR 14 H 0.29 0.62 0.31 -0.55 8.28 8.96 1qypA15 THR 14 HA 0.06 0.13 0.79 -0.75 4.39 4.63 1qypA15 THR 14 HB -0.54 0.06 -0.26 -0.04 4.32 3.53 1qypA15 THR 14 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.93 1qypA15 LYS 15 H -0.06 0.14 0.12 -0.55 8.42 8.07 1qypA15 LYS 15 HA -0.02 0.08 0.73 -0.75 4.32 4.36 1qypA15 LYS 15 HB2 -0.05 -0.02 0.22 -0.04 1.87 1.97 1qypA15 LYS 15 HB3 -0.03 0.07 0.10 -0.04 1.79 1.90 1qypA15 LYS 15 HG2 -0.00 -0.07 -0.05 -0.04 1.46 1.30 1qypA15 LYS 15 HG3 -0.02 0.00 0.08 -0.04 1.46 1.49 1qypA15 LYS 15 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1qypA15 LYS 15 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1qypA15 LYS 15 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1qypA15 LYS 15 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1qypA15 ILE 16 H -0.02 0.27 0.31 -0.55 8.25 8.26 1qypA15 ILE 16 HA -0.07 0.10 0.54 -0.75 4.18 4.00 1qypA15 ILE 16 HB -0.27 0.03 -0.52 -0.04 1.89 1.09 1qypA15 ILE 16 HG12 0.09 0.11 -0.02 -0.04 1.49 1.64 1qypA15 ILE 16 HG13 -0.08 -0.01 0.09 -0.04 1.21 1.16 1qypA15 ILE 16 HG23 0.14 -0.01 -0.38 -0.04 0.93 0.64 1qypA15 ILE 16 HD13 -0.49 -0.01 -0.12 -0.04 0.88 0.23 1qypA15 THR 17 H -0.04 0.11 0.04 -0.55 8.28 7.84 1qypA15 THR 17 HA -0.02 0.30 0.72 -0.75 4.39 4.64 1qypA15 THR 17 HB -0.11 -0.04 -0.12 -0.04 4.32 4.02 1qypA15 THR 17 HG23 -0.05 0.08 0.03 -0.04 1.22 1.25 1qypA15 CYS 18 H -0.06 0.47 -0.04 -0.55 8.50 8.32 1qypA15 CYS 18 HA -0.49 0.29 0.89 -0.75 4.58 4.51 1qypA15 CYS 18 HB2 0.13 0.15 -0.07 -0.04 2.97 3.14 1qypA15 CYS 18 HB3 0.03 -0.19 0.27 -0.04 2.97 3.04 1qypA15 PRO 19 HA -0.14 0.13 0.32 -0.51 4.44 4.24 1qypA15 PRO 19 HB2 -0.17 0.06 -0.02 -0.04 2.28 2.11 1qypA15 PRO 19 HB3 -0.15 0.07 0.09 -0.04 2.02 1.98 1qypA15 PRO 19 HG2 -0.20 0.04 0.03 -0.04 2.03 1.86 1qypA15 PRO 19 HG3 -0.31 0.08 0.02 -0.04 2.03 1.79 1qypA15 PRO 19 HD2 -0.56 0.06 0.19 -0.04 3.68 3.32 1qypA15 PRO 19 HD3 -0.57 0.30 -0.04 -0.04 3.65 3.30 1qypA15 LYS 20 H -0.19 -0.13 -0.72 -0.55 8.42 6.83 1qypA15 LYS 20 HA -0.20 0.21 0.61 -0.75 4.32 4.19 1qypA15 LYS 20 HB2 -0.78 -0.04 0.06 -0.04 1.87 1.07 1qypA15 LYS 20 HB3 -0.10 -0.15 0.11 -0.04 1.79 1.61 1qypA15 LYS 20 HG2 -0.12 0.01 -0.04 -0.04 1.46 1.28 1qypA15 LYS 20 HG3 -0.15 0.09 0.02 -0.04 1.46 1.37 1qypA15 LYS 20 HD2 -0.85 -0.06 -0.06 -0.04 1.69 0.69 1qypA15 LYS 20 HD3 -0.30 0.01 -0.01 -0.04 1.68 1.33 1qypA15 LYS 20 HE2 -0.09 0.02 -0.01 -0.04 2.99 2.88 1qypA15 LYS 20 HE3 -0.15 0.05 -0.01 -0.04 2.99 2.84 1qypA15 CYS 21 H -0.02 -0.09 0.11 -0.55 8.50 7.95 1qypA15 CYS 21 HA -0.02 0.29 0.79 -0.75 4.58 4.89 1qypA15 CYS 21 HB2 0.02 0.11 0.10 -0.04 2.97 3.16 1qypA15 CYS 21 HB3 0.03 -0.01 0.04 -0.04 2.97 2.99 1qypA15 GLY 22 H -0.03 0.16 0.08 -0.55 8.43 8.09 1qypA15 GLY 22 HA2 -0.04 0.08 0.34 -0.51 4.01 3.88 1qypA15 GLY 22 HA3 -0.02 0.15 0.66 -0.51 4.01 4.29 1qypA15 ASN 23 H 0.02 -0.17 0.02 -0.55 8.53 7.86 1qypA15 ASN 23 HA 0.03 0.13 0.32 -0.75 4.76 4.49 1qypA15 ASN 23 HB2 0.09 -0.08 0.12 -0.04 2.88 2.97 1qypA15 ASN 23 HB3 0.10 0.00 0.07 -0.04 2.79 2.93 1qypA15 ASN 23 HD21 0.05 0.08 0.04 -0.04 7.03 7.16 1qypA15 ASN 23 HD22 0.04 0.16 -0.00 -0.04 7.74 7.90 1qypA15 ASP 24 H 0.03 0.07 0.22 -0.55 8.40 8.17 1qypA15 ASP 24 HA -0.00 0.19 0.93 -0.75 4.63 4.99 1qypA15 ASP 24 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.80 1qypA15 ASP 24 HB3 0.00 0.07 0.00 -0.04 2.70 2.73 1qypA15 THR 25 H 0.05 -0.10 0.16 -0.55 8.28 7.84 1qypA15 THR 25 HA 0.02 -0.01 0.95 -0.75 4.39 4.59 1qypA15 THR 25 HB -0.02 -0.08 0.01 -0.04 4.32 4.19 1qypA15 THR 25 HG23 -0.04 0.08 0.04 -0.04 1.22 1.26 1qypA15 ALA 26 H 0.01 0.56 0.28 -0.55 8.40 8.72 1qypA15 ALA 26 HA 0.02 0.03 0.58 -0.75 4.34 4.22 1qypA15 ALA 26 HB3 0.26 -0.02 -0.73 -0.04 1.41 0.88 1qypA15 TYR 27 H 0.28 0.96 0.31 -0.55 8.29 9.28 1qypA15 TYR 27 HA 0.27 0.06 0.59 -0.75 4.56 4.73 1qypA15 TYR 27 HB2 0.34 -0.11 0.11 -0.04 3.06 3.36 1qypA15 TYR 27 HB3 0.14 0.11 0.07 -0.04 2.98 3.25 1qypA15 TYR 27 HD2 0.10 0.22 0.07 -0.04 7.15 7.49 1qypA15 TYR 27 HE2 0.06 0.02 -0.01 -0.04 6.85 6.88 1qypA15 TRP 28 H 0.21 0.47 0.21 -0.55 7.97 8.32 1qypA15 TRP 28 HA -0.12 0.41 0.91 -0.75 4.62 5.07 1qypA15 TRP 28 HB2 0.16 -0.05 -0.07 -0.04 3.23 3.23 1qypA15 TRP 28 HB3 0.44 0.00 -0.41 -0.04 3.23 3.22 1qypA15 TRP 28 HD1 0.15 -0.25 -0.23 -0.04 7.22 6.85 1qypA15 TRP 28 HE1 0.10 0.05 -0.51 -0.04 10.20 9.79 1qypA15 TRP 28 HE3 -0.00 0.02 -0.43 -0.04 7.59 7.14 1qypA15 TRP 28 HZ2 0.07 -0.02 -0.04 -0.04 7.44 7.41 1qypA15 TRP 28 HZ3 0.04 -0.07 -0.13 -0.04 7.13 6.93 1qypA15 TRP 28 HH2 0.06 -0.02 -0.04 -0.04 7.19 7.15 1qypA15 TRP 29 H -0.56 0.41 0.29 -0.55 7.97 7.57 1qypA15 TRP 29 HA -0.33 0.14 0.68 -0.75 4.62 4.35 1qypA15 TRP 29 HB2 -0.16 -0.00 0.16 -0.04 3.23 3.19 1qypA15 TRP 29 HB3 -0.27 0.08 -0.16 -0.04 3.23 2.85 1qypA15 TRP 29 HD1 -0.14 0.21 -0.14 -0.04 7.22 7.11 1qypA15 TRP 29 HE1 -0.37 0.01 -0.11 -0.04 10.20 9.69 1qypA15 TRP 29 HE3 -0.05 -0.13 -0.44 -0.04 7.59 6.94 1qypA15 TRP 29 HZ2 -0.04 0.02 -0.14 -0.04 7.44 7.24 1qypA15 TRP 29 HZ3 0.08 -0.14 -0.33 -0.04 7.13 6.69 1qypA15 TRP 29 HH2 -0.03 -0.01 -0.28 -0.04 7.19 6.83 1qypA15 GLU 30 H 0.18 0.16 0.20 -0.55 8.60 8.59 1qypA15 GLU 30 HA -0.01 0.17 1.03 -0.75 4.29 4.72 1qypA15 GLU 30 HB2 0.06 -0.05 0.02 -0.04 2.09 2.08 1qypA15 GLU 30 HB3 0.15 -0.02 -0.04 -0.04 1.99 2.04 1qypA15 GLU 30 HG2 0.10 -0.05 0.13 -0.04 2.34 2.48 1qypA15 GLU 30 HG3 0.07 0.06 -0.27 -0.04 2.34 2.15 1qypA15 MET 31 H 0.04 0.50 0.44 -0.55 8.47 8.90 1qypA15 MET 31 HA 0.04 0.16 0.88 -0.75 4.52 4.84 1qypA15 MET 31 HB2 0.15 0.06 0.01 -0.04 2.15 2.33 1qypA15 MET 31 HB3 0.02 0.01 -0.09 -0.04 2.03 1.93 1qypA15 MET 31 HG2 0.05 0.18 -0.04 -0.04 2.63 2.77 1qypA15 MET 31 HG3 -0.49 -0.06 -0.18 -0.04 2.56 1.79 1qypA15 MET 31 HE3 -0.99 -0.01 -0.08 -0.04 2.10 0.97 1qypA15 GLN 32 H 0.01 0.22 0.14 -0.55 8.47 8.29 1qypA15 GLN 32 HA 0.02 0.10 0.84 -0.75 4.36 4.57 1qypA15 GLN 32 HB2 0.01 -0.08 -0.14 -0.04 2.15 1.89 1qypA15 GLN 32 HB3 0.01 0.08 -0.13 -0.04 2.02 1.94 1qypA15 GLN 32 HG2 0.00 -0.04 0.15 -0.04 2.40 2.48 1qypA15 GLN 32 HG3 0.00 0.09 -0.21 -0.04 2.39 2.22 1qypA15 GLN 32 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 1qypA15 GLN 32 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1qypA15 THR 33 H 0.02 0.02 0.04 -0.55 8.28 7.81 1qypA15 THR 33 HA 0.02 0.23 0.82 -0.75 4.39 4.70 1qypA15 THR 33 HB 0.03 0.05 -0.00 -0.04 4.32 4.36 1qypA15 THR 33 HG23 0.06 0.03 -0.21 -0.04 1.22 1.06 1qypA15 ARG 34 H 0.01 -0.05 0.02 -0.55 8.46 7.89 1qypA15 ARG 34 HA 0.01 0.27 0.85 -0.75 4.34 4.71 1qypA15 ARG 34 HB2 0.01 -0.08 0.16 -0.04 1.90 1.95 1qypA15 ARG 34 HB3 0.01 0.08 0.10 -0.04 1.80 1.95 1qypA15 ARG 34 HG2 0.02 -0.08 -0.31 -0.04 1.67 1.25 1qypA15 ARG 34 HG3 0.01 0.02 -0.03 -0.04 1.67 1.64 1qypA15 ARG 34 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1qypA15 ARG 34 HD3 0.01 0.06 0.03 -0.04 3.22 3.27 1qypA15 ALA 35 H 0.00 0.16 0.01 -0.55 8.40 8.02 1qypA15 ALA 35 HA 0.00 0.14 0.64 -0.75 4.34 4.37 1qypA15 ALA 35 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1qypA15 GLY 36 H -0.00 0.19 -0.09 -0.55 8.43 7.98 1qypA15 GLY 36 HA2 -0.00 0.26 0.88 -0.51 4.01 4.63 1qypA15 GLY 36 HA3 -0.01 0.09 0.36 -0.51 4.01 3.93 1qypA15 ASP 37 H 0.00 0.12 -0.18 -0.55 8.40 7.79 1qypA15 ASP 37 HA 0.00 0.03 0.36 -0.75 4.63 4.26 1qypA15 ASP 37 HB2 -0.00 -0.06 -0.46 -0.04 2.71 2.15 1qypA15 ASP 37 HB3 0.00 0.13 0.36 -0.04 2.70 3.15 1qypA15 GLU 38 H 0.00 0.67 -0.58 -0.55 8.60 8.15 1qypA15 GLU 38 HA 0.01 -0.02 0.24 -0.75 4.29 3.76 1qypA15 GLU 38 HB2 0.01 0.13 0.24 -0.04 2.09 2.43 1qypA15 GLU 38 HB3 0.01 -0.06 -0.44 -0.04 1.99 1.47 1qypA15 GLU 38 HG2 0.03 0.01 -0.30 -0.04 2.34 2.04 1qypA15 GLU 38 HG3 0.03 -0.06 -0.14 -0.04 2.34 2.13 1qypA15 PRO 39 HA 0.01 -0.03 0.36 -0.51 4.44 4.27 1qypA15 PRO 39 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 1qypA15 PRO 39 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1qypA15 PRO 39 HG2 -0.01 0.09 0.12 -0.04 2.03 2.20 1qypA15 PRO 39 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1qypA15 PRO 39 HD2 0.00 0.12 0.22 -0.04 3.68 3.97 1qypA15 PRO 39 HD3 0.02 0.14 0.06 -0.04 3.65 3.83 1qypA15 SER 40 H -0.03 0.02 0.09 -0.55 8.46 7.99 1qypA15 SER 40 HA -0.09 0.06 0.50 -0.75 4.49 4.21 1qypA15 SER 40 HB2 -0.02 0.17 -0.16 -0.04 3.95 3.90 1qypA15 SER 40 HB3 -0.00 0.35 0.20 -0.04 3.93 4.44 1qypA15 THR 41 H 0.00 0.49 0.32 -0.55 8.28 8.54 1qypA15 THR 41 HA -0.09 0.11 0.83 -0.75 4.39 4.50 1qypA15 THR 41 HB 0.23 0.00 0.03 -0.04 4.32 4.53 1qypA15 THR 41 HG23 -0.07 0.00 -0.06 -0.04 1.22 1.06 1qypA15 ILE 42 H -0.20 0.08 0.11 -0.55 8.25 7.68 1qypA15 ILE 42 HA -0.24 0.38 1.17 -0.75 4.18 4.74 1qypA15 ILE 42 HB -0.32 -0.17 0.15 -0.04 1.89 1.50 1qypA15 ILE 42 HG12 -0.02 0.04 -0.11 -0.04 1.49 1.35 1qypA15 ILE 42 HG13 0.01 0.13 -0.16 -0.04 1.21 1.16 1qypA15 ILE 42 HG23 -0.73 0.04 -0.20 -0.04 0.93 0.01 1qypA15 ILE 42 HD13 -0.06 -0.05 -0.22 -0.04 0.88 0.51 1qypA15 PHE 43 H -0.82 0.31 0.18 -0.55 8.34 7.46 1qypA15 PHE 43 HA -0.82 0.33 0.91 -0.75 4.62 4.29 1qypA15 PHE 43 HB2 -1.89 -0.05 0.06 -0.04 3.15 1.23 1qypA15 PHE 43 HB3 -0.69 0.02 -0.06 -0.04 3.06 2.29 1qypA15 PHE 43 HD2 -0.22 -0.04 -0.23 -0.04 7.28 6.76 1qypA15 PHE 43 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.15 1qypA15 PHE 43 HZ 0.00 -0.00 -0.12 -0.04 7.32 7.16 1qypA15 TYR 44 H -1.22 0.30 0.05 -0.55 8.29 6.87 1qypA15 TYR 44 HA -0.52 0.49 0.96 -0.75 4.56 4.74 1qypA15 TYR 44 HB2 -2.62 -0.11 0.03 -0.04 3.06 0.32 1qypA15 TYR 44 HB3 -0.91 -0.01 -0.14 -0.04 2.98 1.87 1qypA15 TYR 44 HD2 0.04 0.14 -0.16 -0.04 7.15 7.13 1qypA15 TYR 44 HE2 -0.03 -0.02 -0.15 -0.04 6.85 6.61 1qypA15 LYS 45 H 0.35 0.61 0.09 -0.55 8.42 8.91 1qypA15 LYS 45 HA 0.06 0.42 0.95 -0.75 4.32 5.00 1qypA15 LYS 45 HB2 0.73 -0.01 0.07 -0.04 1.87 2.63 1qypA15 LYS 45 HB3 0.52 -0.01 0.07 -0.04 1.79 2.33 1qypA15 LYS 45 HG2 0.25 0.06 -0.18 -0.04 1.46 1.55 1qypA15 LYS 45 HG3 0.49 -0.04 -0.18 -0.04 1.46 1.70 1qypA15 LYS 45 HD2 -0.13 -0.02 -0.09 -0.04 1.69 1.41 1qypA15 LYS 45 HD3 -0.07 -0.04 -0.04 -0.04 1.68 1.49 1qypA15 LYS 45 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 1qypA15 LYS 45 HE3 0.10 0.01 -0.08 -0.04 2.99 2.98 1qypA15 CYS 46 H 0.45 0.76 0.34 -0.55 8.50 9.50 1qypA15 CYS 46 HA 0.36 0.31 0.61 -0.75 4.58 5.11 1qypA15 CYS 46 HB2 0.56 0.10 0.14 -0.04 2.97 3.72 1qypA15 CYS 46 HB3 0.55 -0.14 0.35 -0.04 2.97 3.69 1qypA15 THR 47 H 0.09 0.51 0.17 -0.55 8.28 8.49 1qypA15 THR 47 HA 0.28 0.20 0.67 -0.75 4.39 4.79 1qypA15 THR 47 HB -0.04 0.05 0.15 -0.04 4.32 4.45 1qypA15 THR 47 HG23 -0.62 0.03 -0.22 -0.04 1.22 0.37 1qypA15 LYS 48 H 0.19 0.03 -0.52 -0.55 8.42 7.57 1qypA15 LYS 48 HA 0.09 0.24 0.68 -0.75 4.32 4.58 1qypA15 LYS 48 HB2 0.08 0.11 -0.19 -0.04 1.87 1.83 1qypA15 LYS 48 HB3 0.11 -0.27 0.09 -0.04 1.79 1.67 1qypA15 LYS 48 HG2 0.06 -0.04 -0.05 -0.04 1.46 1.39 1qypA15 LYS 48 HG3 0.07 0.08 -0.23 -0.04 1.46 1.33 1qypA15 LYS 48 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 1qypA15 LYS 48 HD3 0.05 0.05 0.06 -0.04 1.68 1.80 1qypA15 LYS 48 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.89 1qypA15 LYS 48 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 1qypA15 CYS 49 H 0.15 -0.01 0.13 -0.55 8.50 8.22 1qypA15 CYS 49 HA 0.09 0.26 0.67 -0.75 4.58 4.85 1qypA15 CYS 49 HB2 0.08 0.12 0.07 -0.04 2.97 3.20 1qypA15 CYS 49 HB3 0.08 0.00 0.07 -0.04 2.97 3.08 1qypA15 GLY 50 H 0.22 -0.17 -0.09 -0.55 8.43 7.83 1qypA15 GLY 50 HA2 0.23 0.15 0.25 -0.51 4.01 4.13 1qypA15 GLY 50 HA3 0.16 0.20 0.59 -0.51 4.01 4.45 1qypA15 HIS 51 H 0.41 -0.17 0.09 -0.55 8.41 8.20 1qypA15 HIS 51 HA 0.28 0.18 0.54 -0.75 4.63 4.87 1qypA15 HIS 51 HB2 0.20 -0.02 0.08 -0.04 3.26 3.48 1qypA15 HIS 51 HB3 0.46 -0.12 0.22 -0.04 3.20 3.72 1qypA15 HIS 51 HD2 0.32 -0.03 0.12 -0.04 6.97 7.34 1qypA15 HIS 51 HE1 -0.40 0.05 -0.03 -0.04 7.75 7.33 1qypA15 THR 52 H 0.54 0.20 0.17 -0.55 8.28 8.64 1qypA15 THR 52 HA -0.24 0.47 0.96 -0.75 4.39 4.83 1qypA15 THR 52 HB 0.26 -0.01 0.13 -0.04 4.32 4.66 1qypA15 THR 52 HG23 0.35 -0.01 -0.21 -0.04 1.22 1.32 1qypA15 TRP 53 H -0.99 0.32 0.18 -0.55 7.97 6.92 1qypA15 TRP 53 HA -0.09 0.23 0.91 -0.75 4.62 4.90 1qypA15 TRP 53 HB2 -0.08 -0.05 0.25 -0.04 3.23 3.31 1qypA15 TRP 53 HB3 -0.10 -0.02 -0.01 -0.04 3.23 3.06 1qypA15 TRP 53 HD1 0.01 0.23 0.01 -0.04 7.22 7.43 1qypA15 TRP 53 HE1 0.18 -0.00 -0.08 -0.04 10.20 10.25 1qypA15 TRP 53 HE3 -1.41 -0.22 -0.36 -0.04 7.59 5.56 1qypA15 TRP 53 HZ2 -0.08 -0.01 -0.20 -0.04 7.44 7.11 1qypA15 TRP 53 HZ3 -0.14 -0.18 -0.03 -0.04 7.13 6.74 1qypA15 TRP 53 HH2 0.04 -0.11 -0.23 -0.04 7.19 6.85 1qypA15 ARG 54 H 0.11 0.19 0.23 -0.55 8.46 8.44 1qypA15 ARG 54 HA -0.89 0.27 0.97 -0.75 4.34 3.94 1qypA15 ARG 54 HB2 -0.50 -0.03 0.02 -0.04 1.90 1.34 1qypA15 ARG 54 HB3 -1.00 0.01 -0.20 -0.04 1.80 0.57 1qypA15 ARG 54 HG2 -0.09 -0.11 0.11 -0.04 1.67 1.53 1qypA15 ARG 54 HG3 -0.07 0.12 -0.07 -0.04 1.67 1.61 1qypA15 ARG 54 HD2 -0.06 0.03 -0.03 -0.04 3.22 3.11 1qypA15 ARG 54 HD3 -0.16 -0.01 -0.05 -0.04 3.22 2.96 1qypA15 SER 55 H -0.39 0.20 0.25 -0.55 8.46 7.98 1qypA15 SER 55 HA 0.12 0.21 0.81 -0.75 4.49 4.87 1qypA15 SER 55 HB2 -0.15 -0.17 0.19 -0.04 3.95 3.78 1qypA15 SER 55 HB3 0.11 0.04 0.12 -0.04 3.93 4.15 1qypA15 TYR 56 H 0.07 0.13 0.00 -0.55 8.29 7.94 1qypA15 TYR 56 HA -0.04 0.08 0.48 -0.75 4.56 4.33 1qypA15 TYR 56 HB2 -0.02 0.12 -0.60 -0.04 3.06 2.52 1qypA15 TYR 56 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.06 1qypA15 TYR 56 HD2 -0.03 0.11 0.11 -0.04 7.15 7.30 1qypA15 TYR 56 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.80 1qypA15 GLU 57 H -0.16 0.14 0.01 -0.55 8.60 8.05 1qypA15 GLU 57 HA -0.02 0.28 0.74 -0.75 4.29 4.53 1qypA15 GLU 57 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.98 1qypA15 GLU 57 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 1qypA15 GLU 57 HG2 -0.00 0.13 -0.36 -0.04 2.34 2.07 1qypA15 GLU 57 HG3 -0.04 -0.12 -0.13 -0.04 2.34 2.00