============================================================================= 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 2.774 -4.121 -15.421 -99.200 -91.000 TYR 27 0.840 -4.275 8.990 -6.920 -99.200 -91.000 TRP 28 1.040 -7.844 3.452 -1.568 -99.200 -91.000 TRP6 28 1.020 -8.819 1.271 -1.390 -99.200 -91.000 TRP 29 1.040 -2.146 -0.304 -5.513 -99.200 -91.000 TRP6 29 1.020 -1.390 1.960 -5.307 -99.200 -91.000 PHE 43 1.000 3.217 -1.255 -2.624 -99.200 -91.000 TYR 44 0.840 -2.421 3.305 1.937 -99.200 -91.000 HIS 51 0.900 7.174 8.718 -2.169 -99.200 -91.000 TRP 53 1.040 2.582 5.456 1.943 -99.200 -91.000 TRP6 53 1.020 2.012 7.294 0.515 -99.200 -91.000 TYR 56 0.840 4.791 -4.621 6.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA16 GLY 1 HA2 -0.08 -0.15 0.20 -0.51 4.01 3.47 1qypA16 GLY 1 HA3 -0.12 -0.01 0.09 -0.51 4.01 3.46 1qypA16 SER 2 H -0.14 -0.10 0.11 -0.55 8.46 7.79 1qypA16 SER 2 HA -0.06 0.27 0.91 -0.75 4.49 4.86 1qypA16 SER 2 HB2 -0.01 0.08 -0.06 -0.04 3.95 3.93 1qypA16 SER 2 HB3 0.04 -0.13 0.14 -0.04 3.93 3.94 1qypA16 HIS 3 H 0.05 -0.00 0.18 -0.55 8.41 8.09 1qypA16 HIS 3 HA -0.04 0.10 0.45 -0.75 4.63 4.38 1qypA16 HIS 3 HB2 -0.05 0.03 0.06 -0.04 3.26 3.27 1qypA16 HIS 3 HB3 -0.04 -0.01 0.14 -0.04 3.20 3.25 1qypA16 HIS 3 HD2 -0.04 -0.00 0.12 -0.04 6.97 7.01 1qypA16 HIS 3 HE1 -0.09 0.02 -0.02 -0.04 7.75 7.62 1qypA16 MET 4 H -1.27 -0.14 -0.15 -0.55 8.47 6.36 1qypA16 MET 4 HA -0.22 0.05 0.38 -0.75 4.52 3.98 1qypA16 MET 4 HB2 -0.76 -0.07 0.05 -0.04 2.15 1.33 1qypA16 MET 4 HB3 -0.35 0.03 -0.14 -0.04 2.03 1.53 1qypA16 MET 4 HG2 -0.22 0.05 -0.10 -0.04 2.63 2.32 1qypA16 MET 4 HG3 -0.21 0.01 0.06 -0.04 2.56 2.37 1qypA16 MET 4 HE3 -0.16 -0.01 -0.06 -0.04 2.10 1.83 1qypA16 GLU 5 H -0.17 0.15 0.11 -0.55 8.60 8.14 1qypA16 GLU 5 HA -0.11 0.18 0.74 -0.75 4.29 4.35 1qypA16 GLU 5 HB2 -0.09 0.12 -0.25 -0.04 2.09 1.82 1qypA16 GLU 5 HB3 -0.10 -0.05 -0.03 -0.04 1.99 1.76 1qypA16 GLU 5 HG2 -0.07 -0.02 -0.09 -0.04 2.34 2.11 1qypA16 GLU 5 HG3 -0.07 0.06 -0.02 -0.04 2.34 2.27 1qypA16 GLN 6 H -0.08 0.18 0.03 -0.55 8.47 8.06 1qypA16 GLN 6 HA -0.10 0.03 0.37 -0.75 4.36 3.92 1qypA16 GLN 6 HB2 -0.05 -0.00 0.20 -0.04 2.15 2.25 1qypA16 GLN 6 HB3 -0.04 0.01 0.08 -0.04 2.02 2.02 1qypA16 GLN 6 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.34 1qypA16 GLN 6 HG3 -0.06 -0.01 -0.01 -0.04 2.39 2.26 1qypA16 GLN 6 HE21 -0.04 0.00 0.03 -0.04 6.97 6.93 1qypA16 GLN 6 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 1qypA16 ASP 7 H -0.15 0.34 0.30 -0.55 8.40 8.34 1qypA16 ASP 7 HA -0.09 0.09 0.73 -0.75 4.63 4.61 1qypA16 ASP 7 HB2 -0.10 -0.07 -0.04 -0.04 2.71 2.46 1qypA16 ASP 7 HB3 -0.09 0.05 -0.40 -0.04 2.70 2.21 1qypA16 LEU 8 H -0.10 0.15 0.11 -0.55 8.37 7.99 1qypA16 LEU 8 HA -0.45 0.17 0.66 -0.75 4.35 3.98 1qypA16 LEU 8 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.63 1qypA16 LEU 8 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 1qypA16 LEU 8 HG -0.33 0.03 0.03 -0.04 1.64 1.33 1qypA16 LEU 8 HD13 -0.09 0.02 -0.23 -0.04 0.93 0.59 1qypA16 LEU 8 HD23 0.20 0.00 -0.06 -0.04 0.89 0.99 1qypA16 LYS 9 H -0.10 -0.02 -0.08 -0.55 8.42 7.66 1qypA16 LYS 9 HA -0.05 0.10 0.39 -0.75 4.32 4.01 1qypA16 LYS 9 HB2 -0.04 -0.03 0.12 -0.04 1.87 1.88 1qypA16 LYS 9 HB3 -0.07 -0.02 0.13 -0.04 1.79 1.80 1qypA16 LYS 9 HG2 -0.05 0.01 0.13 -0.04 1.46 1.51 1qypA16 LYS 9 HG3 -0.03 0.04 0.04 -0.04 1.46 1.48 1qypA16 LYS 9 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1qypA16 LYS 9 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.64 1qypA16 LYS 9 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1qypA16 LYS 9 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1qypA16 THR 10 H -0.17 0.96 0.17 -0.55 8.28 8.70 1qypA16 THR 10 HA -0.13 0.10 0.71 -0.75 4.39 4.32 1qypA16 THR 10 HB -0.26 -0.20 0.16 -0.04 4.32 3.98 1qypA16 THR 10 HG23 -0.21 -0.05 -0.50 -0.04 1.22 0.42 1qypA16 LEU 11 H -0.21 0.01 0.14 -0.55 8.37 7.76 1qypA16 LEU 11 HA -0.15 -0.02 0.40 -0.75 4.35 3.82 1qypA16 LEU 11 HB2 -0.39 0.17 0.14 -0.04 1.64 1.52 1qypA16 LEU 11 HB3 -0.24 -0.08 0.19 -0.04 1.64 1.47 1qypA16 LEU 11 HG -0.01 -0.03 -0.08 -0.04 1.64 1.47 1qypA16 LEU 11 HD13 -0.44 -0.01 0.07 -0.04 0.93 0.50 1qypA16 LEU 11 HD23 -0.09 0.03 -0.16 -0.04 0.89 0.63 1qypA16 PRO 12 HA 0.11 0.10 0.45 -0.51 4.44 4.59 1qypA16 PRO 12 HB2 0.34 0.08 0.13 -0.04 2.28 2.78 1qypA16 PRO 12 HB3 0.14 0.01 0.19 -0.04 2.02 2.32 1qypA16 PRO 12 HG2 0.09 0.04 0.08 -0.04 2.03 2.19 1qypA16 PRO 12 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 1qypA16 PRO 12 HD2 -0.40 0.12 0.24 -0.04 3.68 3.59 1qypA16 PRO 12 HD3 -0.11 0.10 0.22 -0.04 3.65 3.82 1qypA16 THR 13 H 0.24 0.14 0.21 -0.55 8.28 8.33 1qypA16 THR 13 HA 0.38 0.12 0.97 -0.75 4.39 5.11 1qypA16 THR 13 HB -0.08 0.02 -0.09 -0.04 4.32 4.12 1qypA16 THR 13 HG23 -0.07 0.06 -0.38 -0.04 1.22 0.78 1qypA16 THR 14 H 0.24 0.79 0.32 -0.55 8.28 9.08 1qypA16 THR 14 HA -0.02 0.16 0.91 -0.75 4.39 4.68 1qypA16 THR 14 HB -0.62 -0.00 -0.19 -0.04 4.32 3.46 1qypA16 THR 14 HG23 -0.28 0.06 -0.24 -0.04 1.22 0.71 1qypA16 LYS 15 H -0.10 0.13 0.14 -0.55 8.42 8.04 1qypA16 LYS 15 HA -0.03 0.10 0.72 -0.75 4.32 4.35 1qypA16 LYS 15 HB2 -0.07 -0.03 0.24 -0.04 1.87 1.97 1qypA16 LYS 15 HB3 -0.04 0.07 0.10 -0.04 1.79 1.89 1qypA16 LYS 15 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1qypA16 LYS 15 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.46 1qypA16 LYS 15 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1qypA16 LYS 15 HD3 -0.01 0.05 0.04 -0.04 1.68 1.72 1qypA16 LYS 15 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1qypA16 LYS 15 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1qypA16 ILE 16 H -0.01 0.24 0.21 -0.55 8.25 8.15 1qypA16 ILE 16 HA -0.03 0.13 0.56 -0.75 4.18 4.09 1qypA16 ILE 16 HB -0.19 0.02 -0.53 -0.04 1.89 1.15 1qypA16 ILE 16 HG12 0.31 0.04 0.05 -0.04 1.49 1.84 1qypA16 ILE 16 HG13 0.02 0.03 0.10 -0.04 1.21 1.32 1qypA16 ILE 16 HG23 0.26 0.00 -0.38 -0.04 0.93 0.77 1qypA16 ILE 16 HD13 -0.30 0.01 -0.09 -0.04 0.88 0.46 1qypA16 THR 17 H 0.04 0.15 0.06 -0.55 8.28 7.99 1qypA16 THR 17 HA -0.00 0.36 0.86 -0.75 4.39 4.85 1qypA16 THR 17 HB -0.11 -0.03 -0.11 -0.04 4.32 4.02 1qypA16 THR 17 HG23 -0.04 0.11 0.04 -0.04 1.22 1.28 1qypA16 CYS 18 H -0.08 0.41 0.06 -0.55 8.50 8.34 1qypA16 CYS 18 HA -0.59 0.30 0.93 -0.75 4.58 4.46 1qypA16 CYS 18 HB2 0.08 0.15 -0.08 -0.04 2.97 3.08 1qypA16 CYS 18 HB3 -0.01 -0.28 0.29 -0.04 2.97 2.93 1qypA16 PRO 19 HA -0.13 0.14 0.34 -0.51 4.44 4.27 1qypA16 PRO 19 HB2 -0.11 0.05 -0.01 -0.04 2.28 2.17 1qypA16 PRO 19 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1qypA16 PRO 19 HG2 -0.26 0.04 0.02 -0.04 2.03 1.80 1qypA16 PRO 19 HG3 -0.38 0.08 0.03 -0.04 2.03 1.72 1qypA16 PRO 19 HD2 -0.60 0.06 0.18 -0.04 3.68 3.27 1qypA16 PRO 19 HD3 -0.76 0.28 0.04 -0.04 3.65 3.18 1qypA16 LYS 20 H -0.10 -0.15 -0.73 -0.55 8.42 6.89 1qypA16 LYS 20 HA -0.14 0.24 0.70 -0.75 4.32 4.36 1qypA16 LYS 20 HB2 -0.23 -0.08 0.05 -0.04 1.87 1.58 1qypA16 LYS 20 HB3 -0.11 -0.06 0.06 -0.04 1.79 1.64 1qypA16 LYS 20 HG2 -0.32 0.08 -0.02 -0.04 1.46 1.16 1qypA16 LYS 20 HG3 -1.02 -0.01 -0.03 -0.04 1.46 0.36 1qypA16 LYS 20 HD2 -0.17 0.03 -0.06 -0.04 1.69 1.45 1qypA16 LYS 20 HD3 -0.11 -0.02 -0.13 -0.04 1.68 1.38 1qypA16 LYS 20 HE2 -0.14 0.01 -0.01 -0.04 2.99 2.82 1qypA16 LYS 20 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1qypA16 CYS 21 H -0.02 -0.08 0.10 -0.55 8.50 7.96 1qypA16 CYS 21 HA -0.02 0.25 0.68 -0.75 4.58 4.74 1qypA16 CYS 21 HB2 0.02 0.11 0.05 -0.04 2.97 3.10 1qypA16 CYS 21 HB3 0.02 -0.01 0.05 -0.04 2.97 3.00 1qypA16 GLY 22 H -0.03 -0.03 0.06 -0.55 8.43 7.88 1qypA16 GLY 22 HA2 -0.05 0.14 0.36 -0.51 4.01 3.95 1qypA16 GLY 22 HA3 -0.02 0.18 0.71 -0.51 4.01 4.36 1qypA16 ASN 23 H 0.01 -0.18 0.08 -0.55 8.53 7.90 1qypA16 ASN 23 HA 0.02 0.16 0.39 -0.75 4.76 4.57 1qypA16 ASN 23 HB2 0.06 -0.06 0.07 -0.04 2.88 2.91 1qypA16 ASN 23 HB3 0.08 -0.01 0.06 -0.04 2.79 2.87 1qypA16 ASN 23 HD21 0.08 0.35 0.14 -0.04 7.03 7.55 1qypA16 ASN 23 HD22 0.03 0.14 -0.02 -0.04 7.74 7.85 1qypA16 ASP 24 H 0.02 0.11 0.17 -0.55 8.40 8.16 1qypA16 ASP 24 HA 0.00 0.23 0.96 -0.75 4.63 5.07 1qypA16 ASP 24 HB2 -0.00 0.01 0.18 -0.04 2.71 2.86 1qypA16 ASP 24 HB3 -0.00 0.03 0.02 -0.04 2.70 2.70 1qypA16 THR 25 H 0.05 -0.03 -0.04 -0.55 8.28 7.71 1qypA16 THR 25 HA 0.02 0.00 0.87 -0.75 4.39 4.52 1qypA16 THR 25 HB -0.02 -0.08 -0.03 -0.04 4.32 4.15 1qypA16 THR 25 HG23 -0.04 0.07 -0.02 -0.04 1.22 1.19 1qypA16 ALA 26 H 0.00 0.62 0.28 -0.55 8.40 8.75 1qypA16 ALA 26 HA 0.01 -0.05 0.59 -0.75 4.34 4.14 1qypA16 ALA 26 HB3 0.25 -0.01 -0.67 -0.04 1.41 0.94 1qypA16 TYR 27 H 0.21 1.08 0.26 -0.55 8.29 9.30 1qypA16 TYR 27 HA 0.27 0.16 0.71 -0.75 4.56 4.94 1qypA16 TYR 27 HB2 0.39 -0.17 0.13 -0.04 3.06 3.37 1qypA16 TYR 27 HB3 0.18 0.10 0.14 -0.04 2.98 3.36 1qypA16 TYR 27 HD2 0.11 0.22 0.00 -0.04 7.15 7.44 1qypA16 TYR 27 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 1qypA16 TRP 28 H 0.23 0.39 0.15 -0.55 7.97 8.19 1qypA16 TRP 28 HA -0.03 0.36 0.77 -0.75 4.62 4.97 1qypA16 TRP 28 HB2 0.36 -0.01 -0.10 -0.04 3.23 3.44 1qypA16 TRP 28 HB3 0.17 0.07 -0.49 -0.04 3.23 2.94 1qypA16 TRP 28 HD1 0.10 -0.12 -0.33 -0.04 7.22 6.83 1qypA16 TRP 28 HE1 0.08 0.03 -0.31 -0.04 10.20 9.96 1qypA16 TRP 28 HE3 0.10 0.05 -0.46 -0.04 7.59 7.24 1qypA16 TRP 28 HZ2 0.07 -0.00 -0.04 -0.04 7.44 7.42 1qypA16 TRP 28 HZ3 0.07 -0.03 -0.14 -0.04 7.13 7.00 1qypA16 TRP 28 HH2 0.07 -0.01 -0.04 -0.04 7.19 7.16 1qypA16 TRP 29 H -0.53 0.38 0.26 -0.55 7.97 7.54 1qypA16 TRP 29 HA -0.28 0.14 0.69 -0.75 4.62 4.42 1qypA16 TRP 29 HB2 -0.12 -0.01 0.18 -0.04 3.23 3.24 1qypA16 TRP 29 HB3 -0.24 0.06 -0.13 -0.04 3.23 2.89 1qypA16 TRP 29 HD1 -0.04 0.22 -0.15 -0.04 7.22 7.22 1qypA16 TRP 29 HE1 -0.20 -0.00 -0.09 -0.04 10.20 9.87 1qypA16 TRP 29 HE3 -0.02 -0.13 -0.34 -0.04 7.59 7.05 1qypA16 TRP 29 HZ2 -0.06 0.01 -0.13 -0.04 7.44 7.22 1qypA16 TRP 29 HZ3 0.10 -0.19 -0.25 -0.04 7.13 6.75 1qypA16 TRP 29 HH2 -0.01 -0.04 -0.28 -0.04 7.19 6.83 1qypA16 GLU 30 H 0.23 0.13 0.20 -0.55 8.60 8.61 1qypA16 GLU 30 HA 0.03 0.28 1.01 -0.75 4.29 4.85 1qypA16 GLU 30 HB2 0.09 0.02 0.01 -0.04 2.09 2.17 1qypA16 GLU 30 HB3 0.18 -0.00 -0.03 -0.04 1.99 2.10 1qypA16 GLU 30 HG2 0.14 -0.06 0.15 -0.04 2.34 2.53 1qypA16 GLU 30 HG3 0.10 -0.02 -0.23 -0.04 2.34 2.15 1qypA16 MET 31 H 0.07 0.70 0.40 -0.55 8.47 9.09 1qypA16 MET 31 HA 0.13 0.14 0.96 -0.75 4.52 5.00 1qypA16 MET 31 HB2 0.21 0.05 0.02 -0.04 2.15 2.39 1qypA16 MET 31 HB3 0.15 0.01 -0.06 -0.04 2.03 2.09 1qypA16 MET 31 HG2 0.17 0.09 0.01 -0.04 2.63 2.86 1qypA16 MET 31 HG3 0.16 -0.06 -0.20 -0.04 2.56 2.43 1qypA16 MET 31 HE3 -1.02 -0.00 -0.07 -0.04 2.10 0.97 1qypA16 GLN 32 H 0.06 0.17 0.15 -0.55 8.47 8.30 1qypA16 GLN 32 HA 0.03 0.01 0.65 -0.75 4.36 4.30 1qypA16 GLN 32 HB2 0.02 -0.01 0.21 -0.04 2.15 2.33 1qypA16 GLN 32 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 1qypA16 GLN 32 HG2 0.03 0.00 0.03 -0.04 2.40 2.41 1qypA16 GLN 32 HG3 0.03 -0.00 0.00 -0.04 2.39 2.38 1qypA16 GLN 32 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1qypA16 GLN 32 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1qypA16 THR 33 H 0.02 0.07 0.25 -0.55 8.28 8.07 1qypA16 THR 33 HA 0.03 0.19 0.82 -0.75 4.39 4.68 1qypA16 THR 33 HB 0.04 -0.06 0.14 -0.04 4.32 4.39 1qypA16 THR 33 HG23 0.06 0.06 -0.29 -0.04 1.22 1.02 1qypA16 ARG 34 H 0.02 0.13 0.10 -0.55 8.46 8.16 1qypA16 ARG 34 HA 0.00 0.16 0.58 -0.75 4.34 4.33 1qypA16 ARG 34 HB2 0.01 0.02 0.05 -0.04 1.90 1.95 1qypA16 ARG 34 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 1qypA16 ARG 34 HG2 0.01 0.05 -0.05 -0.04 1.67 1.63 1qypA16 ARG 34 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 1qypA16 ARG 34 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1qypA16 ARG 34 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1qypA16 ALA 35 H -0.00 0.18 0.06 -0.55 8.40 8.10 1qypA16 ALA 35 HA -0.01 0.10 0.47 -0.75 4.34 4.14 1qypA16 ALA 35 HB3 -0.01 0.02 0.17 -0.04 1.41 1.56 1qypA16 GLY 36 H -0.01 0.41 -0.74 -0.55 8.43 7.55 1qypA16 GLY 36 HA2 -0.01 0.13 0.49 -0.51 4.01 4.11 1qypA16 GLY 36 HA3 0.00 0.03 0.25 -0.51 4.01 3.78 1qypA16 ASP 37 H -0.03 0.12 -0.15 -0.55 8.40 7.80 1qypA16 ASP 37 HA -0.00 0.06 0.36 -0.75 4.63 4.29 1qypA16 ASP 37 HB2 0.02 0.02 -0.68 -0.04 2.71 2.03 1qypA16 ASP 37 HB3 0.02 -0.01 0.12 -0.04 2.70 2.80 1qypA16 GLU 38 H -0.13 0.09 0.03 -0.55 8.60 8.05 1qypA16 GLU 38 HA -0.29 0.02 0.38 -0.75 4.29 3.65 1qypA16 GLU 38 HB2 -0.92 -0.08 -0.34 -0.04 2.09 0.72 1qypA16 GLU 38 HB3 -0.39 0.19 0.26 -0.04 1.99 2.01 1qypA16 GLU 38 HG2 -0.63 -0.03 0.07 -0.04 2.34 1.72 1qypA16 GLU 38 HG3 -2.00 -0.09 0.07 -0.04 2.34 0.27 1qypA16 PRO 39 HA -0.04 0.02 0.30 -0.51 4.44 4.21 1qypA16 PRO 39 HB2 -0.04 0.07 0.02 -0.04 2.28 2.29 1qypA16 PRO 39 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 1qypA16 PRO 39 HG2 -0.06 0.07 0.09 -0.04 2.03 2.09 1qypA16 PRO 39 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 1qypA16 PRO 39 HD2 -0.13 0.10 0.19 -0.04 3.68 3.80 1qypA16 PRO 39 HD3 -0.09 -0.01 0.14 -0.04 3.65 3.64 1qypA16 SER 40 H -0.02 0.01 0.17 -0.55 8.46 8.08 1qypA16 SER 40 HA 0.01 0.06 0.50 -0.75 4.49 4.31 1qypA16 SER 40 HB2 -0.02 0.24 0.11 -0.04 3.95 4.23 1qypA16 SER 40 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1qypA16 THR 41 H 0.03 0.46 0.33 -0.55 8.28 8.54 1qypA16 THR 41 HA -0.08 0.20 0.87 -0.75 4.39 4.63 1qypA16 THR 41 HB 0.13 -0.02 0.05 -0.04 4.32 4.44 1qypA16 THR 41 HG23 -0.08 -0.05 0.06 -0.04 1.22 1.11 1qypA16 ILE 42 H -0.25 -0.00 0.23 -0.55 8.25 7.68 1qypA16 ILE 42 HA -0.28 0.38 1.19 -0.75 4.18 4.72 1qypA16 ILE 42 HB -0.34 -0.07 0.13 -0.04 1.89 1.57 1qypA16 ILE 42 HG12 0.12 -0.00 -0.18 -0.04 1.49 1.38 1qypA16 ILE 42 HG13 0.00 0.04 -0.16 -0.04 1.21 1.05 1qypA16 ILE 42 HG23 -0.52 0.02 -0.20 -0.04 0.93 0.18 1qypA16 ILE 42 HD13 -0.03 -0.02 -0.24 -0.04 0.88 0.55 1qypA16 PHE 43 H -0.98 0.28 0.15 -0.55 8.34 7.23 1qypA16 PHE 43 HA -0.84 0.36 0.93 -0.75 4.62 4.31 1qypA16 PHE 43 HB2 -1.37 -0.05 0.08 -0.04 3.15 1.77 1qypA16 PHE 43 HB3 -0.53 -0.01 -0.07 -0.04 3.06 2.41 1qypA16 PHE 43 HD2 -0.17 -0.03 -0.20 -0.04 7.28 6.84 1qypA16 PHE 43 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.20 1qypA16 PHE 43 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 1qypA16 TYR 44 H -1.23 0.21 0.02 -0.55 8.29 6.74 1qypA16 TYR 44 HA -0.50 0.51 0.92 -0.75 4.56 4.74 1qypA16 TYR 44 HB2 -2.49 -0.13 0.10 -0.04 3.06 0.50 1qypA16 TYR 44 HB3 -0.68 0.01 -0.10 -0.04 2.98 2.17 1qypA16 TYR 44 HD2 0.02 0.10 -0.09 -0.04 7.15 7.14 1qypA16 TYR 44 HE2 -0.00 0.01 -0.12 -0.04 6.85 6.70 1qypA16 LYS 45 H 0.42 0.32 -0.05 -0.55 8.42 8.55 1qypA16 LYS 45 HA 0.13 0.29 0.79 -0.75 4.32 4.78 1qypA16 LYS 45 HB2 0.73 -0.00 0.05 -0.04 1.87 2.61 1qypA16 LYS 45 HB3 0.56 0.03 0.05 -0.04 1.79 2.38 1qypA16 LYS 45 HG2 0.28 0.02 -0.37 -0.04 1.46 1.35 1qypA16 LYS 45 HG3 0.50 -0.04 -0.20 -0.04 1.46 1.68 1qypA16 LYS 45 HD2 -0.10 0.01 -0.09 -0.04 1.69 1.47 1qypA16 LYS 45 HD3 0.09 0.00 -0.11 -0.04 1.68 1.62 1qypA16 LYS 45 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.83 1qypA16 LYS 45 HE3 0.13 0.04 -0.21 -0.04 2.99 2.90 1qypA16 CYS 46 H 0.57 0.77 0.47 -0.55 8.50 9.76 1qypA16 CYS 46 HA 0.37 0.25 0.61 -0.75 4.58 5.06 1qypA16 CYS 46 HB2 0.54 0.10 0.13 -0.04 2.97 3.71 1qypA16 CYS 46 HB3 0.55 -0.06 0.35 -0.04 2.97 3.76 1qypA16 THR 47 H 0.05 0.57 0.09 -0.55 8.28 8.44 1qypA16 THR 47 HA 0.14 0.20 0.68 -0.75 4.39 4.66 1qypA16 THR 47 HB -0.18 0.06 0.09 -0.04 4.32 4.25 1qypA16 THR 47 HG23 -0.62 0.03 -0.27 -0.04 1.22 0.32 1qypA16 LYS 48 H 0.17 0.03 -0.44 -0.55 8.42 7.62 1qypA16 LYS 48 HA 0.08 0.23 0.66 -0.75 4.32 4.54 1qypA16 LYS 48 HB2 0.06 0.11 -0.19 -0.04 1.87 1.80 1qypA16 LYS 48 HB3 0.09 -0.25 0.05 -0.04 1.79 1.64 1qypA16 LYS 48 HG2 0.05 -0.05 -0.08 -0.04 1.46 1.33 1qypA16 LYS 48 HG3 0.06 0.08 -0.28 -0.04 1.46 1.27 1qypA16 LYS 48 HD2 0.04 0.05 0.05 -0.04 1.69 1.79 1qypA16 LYS 48 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1qypA16 LYS 48 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 1qypA16 LYS 48 HE3 0.04 0.03 0.04 -0.04 2.99 3.06 1qypA16 CYS 49 H 0.14 -0.02 0.12 -0.55 8.50 8.18 1qypA16 CYS 49 HA 0.08 0.27 0.72 -0.75 4.58 4.90 1qypA16 CYS 49 HB2 0.06 0.11 0.04 -0.04 2.97 3.15 1qypA16 CYS 49 HB3 0.06 -0.01 0.04 -0.04 2.97 3.02 1qypA16 GLY 50 H 0.21 -0.18 -0.03 -0.55 8.43 7.89 1qypA16 GLY 50 HA2 0.23 0.13 0.26 -0.51 4.01 4.12 1qypA16 GLY 50 HA3 0.16 0.19 0.62 -0.51 4.01 4.47 1qypA16 HIS 51 H 0.40 -0.01 0.19 -0.55 8.41 8.45 1qypA16 HIS 51 HA 0.25 0.29 0.91 -0.75 4.63 5.32 1qypA16 HIS 51 HB2 0.18 0.01 -0.12 -0.04 3.26 3.30 1qypA16 HIS 51 HB3 0.35 -0.14 0.11 -0.04 3.20 3.48 1qypA16 HIS 51 HD2 -0.01 -0.13 -0.06 -0.04 6.97 6.73 1qypA16 HIS 51 HE1 0.14 0.05 0.01 -0.04 7.75 7.90 1qypA16 THR 52 H -0.13 0.26 0.18 -0.55 8.28 8.04 1qypA16 THR 52 HA -0.23 0.52 0.98 -0.75 4.39 4.91 1qypA16 THR 52 HB 0.24 -0.05 -0.37 -0.04 4.32 4.09 1qypA16 THR 52 HG23 0.33 0.02 -0.20 -0.04 1.22 1.33 1qypA16 TRP 53 H -1.06 0.25 0.18 -0.55 7.97 6.79 1qypA16 TRP 53 HA -0.12 0.22 0.87 -0.75 4.62 4.83 1qypA16 TRP 53 HB2 -0.12 -0.09 0.25 -0.04 3.23 3.23 1qypA16 TRP 53 HB3 -0.09 0.01 -0.02 -0.04 3.23 3.08 1qypA16 TRP 53 HD1 -0.02 0.24 0.07 -0.04 7.22 7.47 1qypA16 TRP 53 HE1 0.28 0.01 -0.02 -0.04 10.20 10.43 1qypA16 TRP 53 HE3 -0.20 -0.22 -0.33 -0.04 7.59 6.80 1qypA16 TRP 53 HZ2 0.05 -0.05 -0.10 -0.04 7.44 7.30 1qypA16 TRP 53 HZ3 0.14 -0.09 0.01 -0.04 7.13 7.14 1qypA16 TRP 53 HH2 0.11 -0.14 -0.13 -0.04 7.19 6.99 1qypA16 ARG 54 H 0.05 0.19 0.21 -0.55 8.46 8.36 1qypA16 ARG 54 HA -1.07 0.28 1.01 -0.75 4.34 3.81 1qypA16 ARG 54 HB2 -0.34 -0.10 0.05 -0.04 1.90 1.47 1qypA16 ARG 54 HB3 -0.85 0.05 -0.10 -0.04 1.80 0.86 1qypA16 ARG 54 HG2 -0.14 0.02 0.11 -0.04 1.67 1.62 1qypA16 ARG 54 HG3 -0.29 0.02 -0.05 -0.04 1.67 1.31 1qypA16 ARG 54 HD2 -0.14 0.05 -0.04 -0.04 3.22 3.05 1qypA16 ARG 54 HD3 -0.18 -0.12 -0.09 -0.04 3.22 2.79 1qypA16 SER 55 H -0.51 0.14 0.36 -0.55 8.46 7.91 1qypA16 SER 55 HA 0.01 0.14 0.82 -0.75 4.49 4.71 1qypA16 SER 55 HB2 -0.25 -0.11 0.18 -0.04 3.95 3.73 1qypA16 SER 55 HB3 -0.01 0.04 0.11 -0.04 3.93 4.02 1qypA16 TYR 56 H -0.03 -0.19 0.15 -0.55 8.29 7.67 1qypA16 TYR 56 HA -0.09 0.02 0.34 -0.75 4.56 4.08 1qypA16 TYR 56 HB2 -0.07 -0.01 -0.63 -0.04 3.06 2.31 1qypA16 TYR 56 HB3 -0.04 0.05 -0.01 -0.04 2.98 2.94 1qypA16 TYR 56 HD2 -0.07 -0.03 0.00 -0.04 7.15 7.01 1qypA16 TYR 56 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.77 1qypA16 GLU 57 H -0.25 0.02 0.06 -0.55 8.60 7.90 1qypA16 GLU 57 HA -0.03 0.23 0.54 -0.75 4.29 4.28 1qypA16 GLU 57 HB2 -0.14 0.07 0.03 -0.04 2.09 2.02 1qypA16 GLU 57 HB3 -0.10 -0.05 0.12 -0.04 1.99 1.91 1qypA16 GLU 57 HG2 -0.03 0.03 0.07 -0.04 2.34 2.37 1qypA16 GLU 57 HG3 -0.05 0.05 0.04 -0.04 2.34 2.33