============================================================================= 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 0.297 -5.067 -25.993 -99.200 -91.000 TYR 27 0.840 -4.571 9.025 -6.871 -99.200 -91.000 TRP 28 1.040 -7.929 3.384 -1.148 -99.200 -91.000 TRP6 28 1.020 -8.812 1.173 -0.876 -99.200 -91.000 TRP 29 1.040 -2.442 -0.123 -5.586 -99.200 -91.000 TRP6 29 1.020 -1.658 2.126 -5.326 -99.200 -91.000 PHE 43 1.000 2.645 -1.695 -3.000 -99.200 -91.000 TYR 44 0.840 -2.503 3.522 1.944 -99.200 -91.000 HIS 51 0.900 6.206 8.544 -1.110 -99.200 -91.000 TRP 53 1.040 2.625 5.425 1.765 -99.200 -91.000 TRP6 53 1.020 1.971 7.261 0.368 -99.200 -91.000 TYR 56 0.840 3.913 -2.556 6.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA19 GLY 1 HA2 -0.11 -0.10 0.18 -0.51 4.01 3.48 1qypA19 GLY 1 HA3 -0.01 -0.02 0.11 -0.51 4.01 3.58 1qypA19 SER 2 H -0.26 -0.03 0.06 -0.55 8.46 7.69 1qypA19 SER 2 HA -0.02 0.14 0.61 -0.75 4.49 4.47 1qypA19 SER 2 HB2 -0.09 -0.07 0.01 -0.04 3.95 3.75 1qypA19 SER 2 HB3 -0.05 0.05 0.02 -0.04 3.93 3.91 1qypA19 HIS 3 H -0.30 0.04 0.13 -0.55 8.41 7.73 1qypA19 HIS 3 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 1qypA19 HIS 3 HB2 -0.03 0.19 -0.26 -0.04 3.26 3.12 1qypA19 HIS 3 HB3 -0.03 0.01 0.11 -0.04 3.20 3.25 1qypA19 HIS 3 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 1qypA19 HIS 3 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.71 1qypA19 MET 4 H 0.11 0.16 0.39 -0.55 8.47 8.58 1qypA19 MET 4 HA 0.01 0.07 0.54 -0.75 4.52 4.39 1qypA19 MET 4 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1qypA19 MET 4 HB3 -0.02 -0.08 0.20 -0.04 2.03 2.09 1qypA19 MET 4 HG2 0.02 -0.06 -0.06 -0.04 2.63 2.50 1qypA19 MET 4 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.55 1qypA19 MET 4 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.02 1qypA19 GLU 5 H -0.03 0.17 0.16 -0.55 8.60 8.35 1qypA19 GLU 5 HA -0.04 0.14 0.74 -0.75 4.29 4.38 1qypA19 GLU 5 HB2 -0.03 -0.08 -0.12 -0.04 2.09 1.82 1qypA19 GLU 5 HB3 -0.04 0.12 -0.03 -0.04 1.99 1.99 1qypA19 GLU 5 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.24 1qypA19 GLU 5 HG3 -0.04 0.03 0.12 -0.04 2.34 2.41 1qypA19 GLN 6 H -0.07 0.10 0.11 -0.55 8.47 8.06 1qypA19 GLN 6 HA -0.13 0.05 0.37 -0.75 4.36 3.89 1qypA19 GLN 6 HB2 -0.18 0.04 0.04 -0.04 2.15 2.01 1qypA19 GLN 6 HB3 -0.12 0.02 0.10 -0.04 2.02 1.97 1qypA19 GLN 6 HG2 -0.08 -0.01 0.05 -0.04 2.40 2.32 1qypA19 GLN 6 HG3 -0.10 -0.01 -0.20 -0.04 2.39 2.04 1qypA19 GLN 6 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 1qypA19 GLN 6 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.56 1qypA19 ASP 7 H -0.19 0.22 0.14 -0.55 8.40 8.02 1qypA19 ASP 7 HA -0.12 0.14 0.81 -0.75 4.63 4.70 1qypA19 ASP 7 HB2 -0.14 0.02 0.00 -0.04 2.71 2.55 1qypA19 ASP 7 HB3 -0.11 -0.11 0.02 -0.04 2.70 2.47 1qypA19 LEU 8 H -0.14 0.13 0.11 -0.55 8.37 7.92 1qypA19 LEU 8 HA -0.41 0.09 0.42 -0.75 4.35 3.70 1qypA19 LEU 8 HB2 -0.12 -0.06 0.09 -0.04 1.64 1.50 1qypA19 LEU 8 HB3 -0.25 0.03 0.05 -0.04 1.64 1.43 1qypA19 LEU 8 HG -0.13 -0.07 -0.01 -0.04 1.64 1.39 1qypA19 LEU 8 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1qypA19 LEU 8 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1qypA19 LYS 9 H -0.15 -0.13 -0.29 -0.55 8.42 7.29 1qypA19 LYS 9 HA -0.07 0.06 0.33 -0.75 4.32 3.90 1qypA19 LYS 9 HB2 -0.09 -0.07 0.04 -0.04 1.87 1.72 1qypA19 LYS 9 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.71 1qypA19 LYS 9 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1qypA19 LYS 9 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 1qypA19 LYS 9 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1qypA19 LYS 9 HD3 -0.03 0.00 0.02 -0.04 1.68 1.64 1qypA19 LYS 9 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1qypA19 LYS 9 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1qypA19 THR 10 H -0.05 -0.03 0.10 -0.55 8.28 7.75 1qypA19 THR 10 HA -0.06 -0.05 0.30 -0.75 4.39 3.83 1qypA19 THR 10 HB -0.12 -0.11 0.13 -0.04 4.32 4.18 1qypA19 THR 10 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 1qypA19 LEU 11 H -0.14 -0.03 0.11 -0.55 8.37 7.77 1qypA19 LEU 11 HA -0.22 -0.02 0.45 -0.75 4.35 3.80 1qypA19 LEU 11 HB2 -0.15 0.33 0.24 -0.04 1.64 2.01 1qypA19 LEU 11 HB3 -0.23 -0.07 0.02 -0.04 1.64 1.31 1qypA19 LEU 11 HG -0.31 0.24 -0.49 -0.04 1.64 1.05 1qypA19 LEU 11 HD13 -0.69 -0.00 -0.05 -0.04 0.93 0.15 1qypA19 LEU 11 HD23 -0.32 -0.04 0.04 -0.04 0.89 0.52 1qypA19 PRO 12 HA 0.03 -0.02 0.40 -0.51 4.44 4.34 1qypA19 PRO 12 HB2 -0.13 0.07 0.05 -0.04 2.28 2.22 1qypA19 PRO 12 HB3 0.06 -0.01 0.13 -0.04 2.02 2.16 1qypA19 PRO 12 HG2 -0.98 0.08 0.18 -0.04 2.03 1.27 1qypA19 PRO 12 HG3 -0.22 -0.01 0.13 -0.04 2.03 1.90 1qypA19 PRO 12 HD2 -0.42 0.16 0.30 -0.04 3.68 3.68 1qypA19 PRO 12 HD3 -0.21 0.02 0.23 -0.04 3.65 3.65 1qypA19 THR 13 H 0.18 0.05 0.23 -0.55 8.28 8.20 1qypA19 THR 13 HA 0.36 0.06 0.86 -0.75 4.39 4.91 1qypA19 THR 13 HB -0.02 0.00 0.01 -0.04 4.32 4.27 1qypA19 THR 13 HG23 -0.17 0.05 -0.06 -0.04 1.22 1.00 1qypA19 THR 14 H 0.31 0.67 0.34 -0.55 8.28 9.04 1qypA19 THR 14 HA 0.06 0.14 0.80 -0.75 4.39 4.64 1qypA19 THR 14 HB -0.59 0.05 -0.23 -0.04 4.32 3.51 1qypA19 THR 14 HG23 0.09 0.02 -0.24 -0.04 1.22 1.05 1qypA19 LYS 15 H -0.07 0.14 0.12 -0.55 8.42 8.06 1qypA19 LYS 15 HA -0.02 0.10 0.78 -0.75 4.32 4.43 1qypA19 LYS 15 HB2 -0.05 -0.04 0.22 -0.04 1.87 1.96 1qypA19 LYS 15 HB3 -0.04 0.04 0.07 -0.04 1.79 1.81 1qypA19 LYS 15 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.43 1qypA19 LYS 15 HG3 -0.01 0.07 0.05 -0.04 1.46 1.53 1qypA19 LYS 15 HD2 0.01 0.03 -0.20 -0.04 1.69 1.49 1qypA19 LYS 15 HD3 -0.01 -0.10 -0.02 -0.04 1.68 1.50 1qypA19 LYS 15 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1qypA19 LYS 15 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1qypA19 ILE 16 H -0.01 0.29 0.29 -0.55 8.25 8.28 1qypA19 ILE 16 HA -0.07 0.08 0.54 -0.75 4.18 3.98 1qypA19 ILE 16 HB -0.26 0.03 -0.53 -0.04 1.89 1.09 1qypA19 ILE 16 HG12 0.11 0.13 -0.04 -0.04 1.49 1.66 1qypA19 ILE 16 HG13 -0.08 -0.04 0.10 -0.04 1.21 1.15 1qypA19 ILE 16 HG23 0.17 -0.00 -0.40 -0.04 0.93 0.66 1qypA19 ILE 16 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.24 1qypA19 THR 17 H -0.04 0.09 0.05 -0.55 8.28 7.83 1qypA19 THR 17 HA -0.02 0.37 0.82 -0.75 4.39 4.80 1qypA19 THR 17 HB -0.11 -0.04 -0.09 -0.04 4.32 4.04 1qypA19 THR 17 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.11 1qypA19 CYS 18 H -0.07 0.47 0.08 -0.55 8.50 8.43 1qypA19 CYS 18 HA -0.56 0.29 0.90 -0.75 4.58 4.46 1qypA19 CYS 18 HB2 0.09 0.16 -0.02 -0.04 2.97 3.16 1qypA19 CYS 18 HB3 0.01 -0.22 0.34 -0.04 2.97 3.07 1qypA19 PRO 19 HA -0.13 0.13 0.31 -0.51 4.44 4.24 1qypA19 PRO 19 HB2 -0.15 0.06 -0.02 -0.04 2.28 2.13 1qypA19 PRO 19 HB3 -0.14 0.06 0.08 -0.04 2.02 1.98 1qypA19 PRO 19 HG2 -0.23 0.05 0.03 -0.04 2.03 1.83 1qypA19 PRO 19 HG3 -0.29 0.07 0.02 -0.04 2.03 1.79 1qypA19 PRO 19 HD2 -0.59 0.07 0.18 -0.04 3.68 3.30 1qypA19 PRO 19 HD3 -0.58 0.29 -0.02 -0.04 3.65 3.30 1qypA19 LYS 20 H -0.18 -0.13 -0.72 -0.55 8.42 6.84 1qypA19 LYS 20 HA -0.21 0.20 0.57 -0.75 4.32 4.13 1qypA19 LYS 20 HB2 -0.76 -0.03 0.06 -0.04 1.87 1.10 1qypA19 LYS 20 HB3 -0.09 -0.18 0.12 -0.04 1.79 1.60 1qypA19 LYS 20 HG2 -0.09 0.02 -0.07 -0.04 1.46 1.28 1qypA19 LYS 20 HG3 -0.22 0.09 0.03 -0.04 1.46 1.31 1qypA19 LYS 20 HD2 -1.46 -0.04 -0.01 -0.04 1.69 0.14 1qypA19 LYS 20 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.53 1qypA19 LYS 20 HE2 -0.11 0.03 -0.01 -0.04 2.99 2.85 1qypA19 LYS 20 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 1qypA19 CYS 21 H -0.02 -0.13 0.11 -0.55 8.50 7.91 1qypA19 CYS 21 HA -0.02 0.28 0.82 -0.75 4.58 4.91 1qypA19 CYS 21 HB2 0.02 0.10 0.07 -0.04 2.97 3.12 1qypA19 CYS 21 HB3 0.03 -0.01 0.03 -0.04 2.97 2.98 1qypA19 GLY 22 H -0.03 -0.02 0.21 -0.55 8.43 8.04 1qypA19 GLY 22 HA2 -0.04 0.09 0.32 -0.51 4.01 3.87 1qypA19 GLY 22 HA3 -0.02 0.22 0.85 -0.51 4.01 4.55 1qypA19 ASN 23 H 0.02 -0.18 0.19 -0.55 8.53 8.00 1qypA19 ASN 23 HA 0.03 0.13 0.41 -0.75 4.76 4.57 1qypA19 ASN 23 HB2 0.08 -0.09 0.14 -0.04 2.88 2.97 1qypA19 ASN 23 HB3 0.10 -0.00 0.14 -0.04 2.79 2.99 1qypA19 ASN 23 HD21 0.04 0.07 0.18 -0.04 7.03 7.27 1qypA19 ASN 23 HD22 0.04 0.15 0.04 -0.04 7.74 7.93 1qypA19 ASP 24 H 0.02 0.12 0.22 -0.55 8.40 8.21 1qypA19 ASP 24 HA -0.00 0.14 0.79 -0.75 4.63 4.80 1qypA19 ASP 24 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 1qypA19 ASP 24 HB3 -0.00 -0.00 0.13 -0.04 2.70 2.79 1qypA19 THR 25 H 0.05 -0.09 0.01 -0.55 8.28 7.70 1qypA19 THR 25 HA 0.02 -0.02 1.00 -0.75 4.39 4.63 1qypA19 THR 25 HB -0.01 -0.09 0.02 -0.04 4.32 4.20 1qypA19 THR 25 HG23 -0.03 0.09 0.07 -0.04 1.22 1.30 1qypA19 ALA 26 H 0.03 0.57 0.29 -0.55 8.40 8.75 1qypA19 ALA 26 HA 0.09 0.03 0.61 -0.75 4.34 4.31 1qypA19 ALA 26 HB3 0.33 -0.02 -0.71 -0.04 1.41 0.96 1qypA19 TYR 27 H 0.35 0.98 0.33 -0.55 8.29 9.41 1qypA19 TYR 27 HA 0.28 0.05 0.60 -0.75 4.56 4.73 1qypA19 TYR 27 HB2 0.34 -0.14 0.14 -0.04 3.06 3.35 1qypA19 TYR 27 HB3 0.13 0.13 0.05 -0.04 2.98 3.24 1qypA19 TYR 27 HD2 0.09 0.18 0.05 -0.04 7.15 7.43 1qypA19 TYR 27 HE2 0.05 -0.06 -0.01 -0.04 6.85 6.78 1qypA19 TRP 28 H 0.24 0.64 0.25 -0.55 7.97 8.55 1qypA19 TRP 28 HA -0.06 0.36 0.94 -0.75 4.62 5.10 1qypA19 TRP 28 HB2 0.18 -0.06 -0.10 -0.04 3.23 3.21 1qypA19 TRP 28 HB3 0.44 -0.02 -0.39 -0.04 3.23 3.22 1qypA19 TRP 28 HD1 0.15 -0.23 -0.29 -0.04 7.22 6.80 1qypA19 TRP 28 HE1 0.10 0.05 -0.46 -0.04 10.20 9.84 1qypA19 TRP 28 HE3 -0.00 0.01 -0.40 -0.04 7.59 7.16 1qypA19 TRP 28 HZ2 0.07 -0.02 -0.04 -0.04 7.44 7.41 1qypA19 TRP 28 HZ3 0.04 -0.05 -0.11 -0.04 7.13 6.97 1qypA19 TRP 28 HH2 0.05 -0.02 -0.03 -0.04 7.19 7.16 1qypA19 TRP 29 H -0.52 0.41 0.27 -0.55 7.97 7.58 1qypA19 TRP 29 HA -0.34 0.11 0.63 -0.75 4.62 4.26 1qypA19 TRP 29 HB2 -0.19 -0.02 0.18 -0.04 3.23 3.15 1qypA19 TRP 29 HB3 -0.30 0.11 -0.17 -0.04 3.23 2.83 1qypA19 TRP 29 HD1 -0.14 0.22 -0.15 -0.04 7.22 7.11 1qypA19 TRP 29 HE1 -0.36 -0.00 -0.11 -0.04 10.20 9.68 1qypA19 TRP 29 HE3 -0.07 -0.16 -0.46 -0.04 7.59 6.86 1qypA19 TRP 29 HZ2 -0.10 -0.01 -0.14 -0.04 7.44 7.15 1qypA19 TRP 29 HZ3 0.06 -0.16 -0.28 -0.04 7.13 6.71 1qypA19 TRP 29 HH2 -0.07 -0.03 -0.31 -0.04 7.19 6.74 1qypA19 GLU 30 H 0.15 0.16 0.23 -0.55 8.60 8.60 1qypA19 GLU 30 HA -0.06 0.30 1.20 -0.75 4.29 4.98 1qypA19 GLU 30 HB2 0.05 -0.16 0.16 -0.04 2.09 2.10 1qypA19 GLU 30 HB3 0.09 0.04 0.07 -0.04 1.99 2.15 1qypA19 GLU 30 HG2 0.08 0.04 0.07 -0.04 2.34 2.49 1qypA19 GLU 30 HG3 0.11 -0.02 0.16 -0.04 2.34 2.55 1qypA19 MET 31 H 0.05 0.35 0.20 -0.55 8.47 8.53 1qypA19 MET 31 HA 0.05 0.20 0.73 -0.75 4.52 4.74 1qypA19 MET 31 HB2 0.14 -0.07 -0.17 -0.04 2.15 2.01 1qypA19 MET 31 HB3 -0.03 0.03 0.11 -0.04 2.03 2.10 1qypA19 MET 31 HG2 0.11 0.23 0.00 -0.04 2.63 2.93 1qypA19 MET 31 HG3 -0.32 -0.03 -0.16 -0.04 2.56 2.01 1qypA19 MET 31 HE3 -0.45 -0.00 -0.04 -0.04 2.10 1.57 1qypA19 GLN 32 H 0.05 0.04 0.12 -0.55 8.47 8.13 1qypA19 GLN 32 HA 0.04 0.19 0.56 -0.75 4.36 4.39 1qypA19 GLN 32 HB2 0.05 -0.19 -0.14 -0.04 2.15 1.83 1qypA19 GLN 32 HB3 0.03 0.18 0.25 -0.04 2.02 2.44 1qypA19 GLN 32 HG2 0.06 0.33 0.11 -0.04 2.40 2.86 1qypA19 GLN 32 HG3 0.06 -0.02 -0.08 -0.04 2.39 2.31 1qypA19 GLN 32 HE21 0.03 0.06 0.08 -0.04 6.97 7.10 1qypA19 GLN 32 HE22 0.03 -0.04 0.01 -0.04 7.69 7.64 1qypA19 THR 33 H 0.03 0.15 -0.01 -0.55 8.28 7.90 1qypA19 THR 33 HA 0.03 0.23 0.90 -0.75 4.39 4.79 1qypA19 THR 33 HB 0.04 0.08 0.06 -0.04 4.32 4.46 1qypA19 THR 33 HG23 0.04 -0.05 -0.04 -0.04 1.22 1.13 1qypA19 ARG 34 H 0.02 0.21 -0.01 -0.55 8.46 8.12 1qypA19 ARG 34 HA 0.01 0.21 0.90 -0.75 4.34 4.71 1qypA19 ARG 34 HB2 0.02 0.00 0.03 -0.04 1.90 1.91 1qypA19 ARG 34 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1qypA19 ARG 34 HG2 0.01 0.00 -0.05 -0.04 1.67 1.60 1qypA19 ARG 34 HG3 0.01 0.10 -0.11 -0.04 1.67 1.63 1qypA19 ARG 34 HD2 0.01 -0.01 -0.23 -0.04 3.22 2.95 1qypA19 ARG 34 HD3 0.02 0.00 -0.16 -0.04 3.22 3.04 1qypA19 ALA 35 H 0.01 0.07 0.12 -0.55 8.40 8.06 1qypA19 ALA 35 HA 0.01 0.24 0.77 -0.75 4.34 4.61 1qypA19 ALA 35 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1qypA19 GLY 36 H 0.01 0.17 0.06 -0.55 8.43 8.12 1qypA19 GLY 36 HA2 0.01 0.18 0.70 -0.51 4.01 4.39 1qypA19 GLY 36 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 1qypA19 ASP 37 H 0.01 0.30 -0.39 -0.55 8.40 7.78 1qypA19 ASP 37 HA 0.01 0.11 0.45 -0.75 4.63 4.45 1qypA19 ASP 37 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 1qypA19 ASP 37 HB3 0.01 0.15 -0.16 -0.04 2.70 2.65 1qypA19 GLU 38 H 0.02 0.19 0.10 -0.55 8.60 8.37 1qypA19 GLU 38 HA 0.02 0.15 0.65 -0.75 4.29 4.35 1qypA19 GLU 38 HB2 0.02 0.07 -0.19 -0.04 2.09 1.95 1qypA19 GLU 38 HB3 0.02 -0.11 -0.02 -0.04 1.99 1.83 1qypA19 GLU 38 HG2 0.02 -0.06 -0.04 -0.04 2.34 2.22 1qypA19 GLU 38 HG3 0.02 0.25 -0.14 -0.04 2.34 2.43 1qypA19 PRO 39 HA 0.03 -0.02 0.46 -0.51 4.44 4.40 1qypA19 PRO 39 HB2 0.05 0.09 0.05 -0.04 2.28 2.43 1qypA19 PRO 39 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 1qypA19 PRO 39 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1qypA19 PRO 39 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1qypA19 PRO 39 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 1qypA19 PRO 39 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1qypA19 SER 40 H 0.02 0.04 0.23 -0.55 8.46 8.21 1qypA19 SER 40 HA 0.02 0.36 0.60 -0.75 4.49 4.71 1qypA19 SER 40 HB2 0.02 -0.13 0.05 -0.04 3.95 3.85 1qypA19 SER 40 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 1qypA19 THR 41 H -0.00 0.02 0.15 -0.55 8.28 7.91 1qypA19 THR 41 HA -0.15 0.22 0.64 -0.75 4.39 4.34 1qypA19 THR 41 HB 0.03 -0.11 -0.13 -0.04 4.32 4.08 1qypA19 THR 41 HG23 -0.35 -0.04 -0.06 -0.04 1.22 0.73 1qypA19 ILE 42 H -0.44 0.13 0.11 -0.55 8.25 7.50 1qypA19 ILE 42 HA -0.32 0.30 1.10 -0.75 4.18 4.52 1qypA19 ILE 42 HB -0.42 -0.15 0.01 -0.04 1.89 1.29 1qypA19 ILE 42 HG12 0.01 0.01 -0.20 -0.04 1.49 1.27 1qypA19 ILE 42 HG13 -0.05 0.09 -0.14 -0.04 1.21 1.08 1qypA19 ILE 42 HG23 -0.85 0.03 -0.22 -0.04 0.93 -0.15 1qypA19 ILE 42 HD13 -0.07 -0.07 -0.42 -0.04 0.88 0.28 1qypA19 PHE 43 H -0.89 0.38 0.19 -0.55 8.34 7.46 1qypA19 PHE 43 HA -0.91 0.30 0.91 -0.75 4.62 4.17 1qypA19 PHE 43 HB2 -1.97 -0.04 0.07 -0.04 3.15 1.17 1qypA19 PHE 43 HB3 -0.73 0.04 -0.06 -0.04 3.06 2.27 1qypA19 PHE 43 HD2 -0.31 -0.03 -0.16 -0.04 7.28 6.73 1qypA19 PHE 43 HE2 -0.09 -0.02 -0.14 -0.04 7.38 7.09 1qypA19 PHE 43 HZ -0.06 0.02 -0.08 -0.04 7.32 7.15 1qypA19 TYR 44 H -1.28 0.24 0.03 -0.55 8.29 6.74 1qypA19 TYR 44 HA -0.52 0.49 0.93 -0.75 4.56 4.71 1qypA19 TYR 44 HB2 -2.53 -0.12 0.03 -0.04 3.06 0.40 1qypA19 TYR 44 HB3 -0.81 -0.00 -0.17 -0.04 2.98 1.96 1qypA19 TYR 44 HD2 -0.02 0.14 -0.19 -0.04 7.15 7.05 1qypA19 TYR 44 HE2 -0.03 -0.04 -0.15 -0.04 6.85 6.59 1qypA19 LYS 45 H 0.38 0.68 0.16 -0.55 8.42 9.08 1qypA19 LYS 45 HA 0.07 0.42 1.02 -0.75 4.32 5.08 1qypA19 LYS 45 HB2 0.71 0.02 0.08 -0.04 1.87 2.64 1qypA19 LYS 45 HB3 0.49 0.01 0.06 -0.04 1.79 2.31 1qypA19 LYS 45 HG2 0.23 0.02 -0.18 -0.04 1.46 1.49 1qypA19 LYS 45 HG3 0.43 -0.04 -0.19 -0.04 1.46 1.62 1qypA19 LYS 45 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 1qypA19 LYS 45 HD3 -0.18 0.04 -0.06 -0.04 1.68 1.44 1qypA19 LYS 45 HE2 -0.10 -0.01 -0.09 -0.04 2.99 2.74 1qypA19 LYS 45 HE3 0.08 0.03 -0.12 -0.04 2.99 2.95 1qypA19 CYS 46 H 0.57 0.69 0.32 -0.55 8.50 9.54 1qypA19 CYS 46 HA 0.42 0.30 0.58 -0.75 4.58 5.13 1qypA19 CYS 46 HB2 0.52 0.10 0.15 -0.04 2.97 3.69 1qypA19 CYS 46 HB3 0.55 -0.16 0.36 -0.04 2.97 3.68 1qypA19 THR 47 H 0.12 0.54 0.15 -0.55 8.28 8.54 1qypA19 THR 47 HA 0.29 0.22 0.63 -0.75 4.39 4.77 1qypA19 THR 47 HB -0.08 0.05 0.13 -0.04 4.32 4.38 1qypA19 THR 47 HG23 -0.46 0.03 -0.27 -0.04 1.22 0.48 1qypA19 LYS 48 H 0.19 0.03 -0.61 -0.55 8.42 7.48 1qypA19 LYS 48 HA 0.09 0.25 0.73 -0.75 4.32 4.64 1qypA19 LYS 48 HB2 0.08 0.08 -0.19 -0.04 1.87 1.80 1qypA19 LYS 48 HB3 0.11 -0.28 0.12 -0.04 1.79 1.69 1qypA19 LYS 48 HG2 0.06 -0.01 -0.14 -0.04 1.46 1.33 1qypA19 LYS 48 HG3 0.06 0.09 -0.01 -0.04 1.46 1.56 1qypA19 LYS 48 HD2 0.04 0.06 -0.03 -0.04 1.69 1.72 1qypA19 LYS 48 HD3 0.05 -0.14 -0.08 -0.04 1.68 1.46 1qypA19 LYS 48 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.85 1qypA19 LYS 48 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 1qypA19 CYS 49 H 0.14 -0.02 0.14 -0.55 8.50 8.21 1qypA19 CYS 49 HA 0.09 0.24 0.63 -0.75 4.58 4.78 1qypA19 CYS 49 HB2 0.08 0.12 0.06 -0.04 2.97 3.19 1qypA19 CYS 49 HB3 0.07 -0.01 0.08 -0.04 2.97 3.07 1qypA19 GLY 50 H 0.22 -0.18 -0.09 -0.55 8.43 7.83 1qypA19 GLY 50 HA2 0.23 0.17 0.25 -0.51 4.01 4.16 1qypA19 GLY 50 HA3 0.16 0.19 0.64 -0.51 4.01 4.48 1qypA19 HIS 51 H 0.41 -0.16 0.13 -0.55 8.41 8.25 1qypA19 HIS 51 HA 0.26 0.20 0.60 -0.75 4.63 4.94 1qypA19 HIS 51 HB2 0.18 -0.02 0.07 -0.04 3.26 3.45 1qypA19 HIS 51 HB3 0.41 -0.12 0.20 -0.04 3.20 3.65 1qypA19 HIS 51 HD2 -0.48 -0.15 0.02 -0.04 6.97 6.32 1qypA19 HIS 51 HE1 0.21 0.09 -0.07 -0.04 7.75 7.94 1qypA19 THR 52 H 0.36 0.20 0.16 -0.55 8.28 8.45 1qypA19 THR 52 HA -0.23 0.48 1.00 -0.75 4.39 4.90 1qypA19 THR 52 HB 0.21 -0.02 0.12 -0.04 4.32 4.59 1qypA19 THR 52 HG23 0.29 0.01 -0.22 -0.04 1.22 1.26 1qypA19 TRP 53 H -0.94 0.33 0.19 -0.55 7.97 7.01 1qypA19 TRP 53 HA -0.11 0.23 0.92 -0.75 4.62 4.90 1qypA19 TRP 53 HB2 -0.09 -0.06 0.25 -0.04 3.23 3.29 1qypA19 TRP 53 HB3 -0.15 -0.02 -0.01 -0.04 3.23 3.01 1qypA19 TRP 53 HD1 -0.01 0.22 0.03 -0.04 7.22 7.41 1qypA19 TRP 53 HE1 0.13 -0.01 -0.08 -0.04 10.20 10.20 1qypA19 TRP 53 HE3 -1.12 -0.22 -0.34 -0.04 7.59 5.87 1qypA19 TRP 53 HZ2 -0.05 -0.01 -0.22 -0.04 7.44 7.12 1qypA19 TRP 53 HZ3 -0.01 -0.16 -0.03 -0.04 7.13 6.89 1qypA19 TRP 53 HH2 0.08 -0.09 -0.27 -0.04 7.19 6.88 1qypA19 ARG 54 H 0.07 0.18 0.24 -0.55 8.46 8.39 1qypA19 ARG 54 HA -1.01 0.26 1.03 -0.75 4.34 3.86 1qypA19 ARG 54 HB2 -0.44 -0.02 0.08 -0.04 1.90 1.48 1qypA19 ARG 54 HB3 -0.80 0.03 0.07 -0.04 1.80 1.05 1qypA19 ARG 54 HG2 -0.92 0.01 -0.10 -0.04 1.67 0.61 1qypA19 ARG 54 HG3 -1.91 0.15 -0.27 -0.04 1.67 -0.40 1qypA19 ARG 54 HD2 -0.18 0.10 -0.24 -0.04 3.22 2.86 1qypA19 ARG 54 HD3 -0.17 -0.16 -0.14 -0.04 3.22 2.71 1qypA19 SER 55 H -0.72 0.21 0.30 -0.55 8.46 7.71 1qypA19 SER 55 HA -0.06 0.16 0.76 -0.75 4.49 4.59 1qypA19 SER 55 HB2 -0.31 -0.04 0.07 -0.04 3.95 3.63 1qypA19 SER 55 HB3 0.02 -0.06 0.09 -0.04 3.93 3.95 1qypA19 TYR 56 H 0.01 0.06 -0.01 -0.55 8.29 7.80 1qypA19 TYR 56 HA -0.05 0.19 0.58 -0.75 4.56 4.53 1qypA19 TYR 56 HB2 0.00 -0.12 -0.04 -0.04 3.06 2.86 1qypA19 TYR 56 HB3 -0.01 0.03 0.04 -0.04 2.98 3.00 1qypA19 TYR 56 HD2 -0.01 -0.06 -0.02 -0.04 7.15 7.02 1qypA19 TYR 56 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.75 1qypA19 GLU 57 H 0.17 0.13 0.05 -0.55 8.60 8.41 1qypA19 GLU 57 HA 0.05 0.28 0.73 -0.75 4.29 4.58 1qypA19 GLU 57 HB2 0.05 -0.01 0.06 -0.04 2.09 2.15 1qypA19 GLU 57 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1qypA19 GLU 57 HG2 0.06 0.12 -0.31 -0.04 2.34 2.16 1qypA19 GLU 57 HG3 0.02 0.00 -0.08 -0.04 2.34 2.24