============================================================================= 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 7.942 -4.172 -23.827 -99.200 -91.000 TYR 27 0.840 -4.459 9.303 -6.706 -99.200 -91.000 TRP 28 1.040 -7.934 3.277 -1.206 -99.200 -91.000 TRP6 28 1.020 -8.786 1.046 -0.996 -99.200 -91.000 TRP 29 1.040 -2.319 -0.173 -5.522 -99.200 -91.000 TRP6 29 1.020 -1.537 2.073 -5.241 -99.200 -91.000 PHE 43 1.000 2.635 -1.843 -2.661 -99.200 -91.000 TYR 44 0.840 -2.387 3.338 1.995 -99.200 -91.000 HIS 51 0.900 6.717 8.969 -1.342 -99.200 -91.000 TRP 53 1.040 2.643 5.501 1.880 -99.200 -91.000 TRP6 53 1.020 1.950 7.260 0.406 -99.200 -91.000 TYR 56 0.840 3.690 -5.028 5.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA10 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 1qypA10 GLY 1 HA3 0.01 -0.04 0.18 -0.51 4.01 3.65 1qypA10 SER 2 H 0.04 0.10 0.01 -0.55 8.46 8.07 1qypA10 SER 2 HA 0.03 0.24 0.85 -0.75 4.49 4.86 1qypA10 SER 2 HB2 0.02 -0.01 0.22 -0.04 3.95 4.14 1qypA10 SER 2 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 1qypA10 HIS 3 H 0.07 0.26 -0.30 -0.55 8.41 7.89 1qypA10 HIS 3 HA -0.01 0.07 0.43 -0.75 4.63 4.37 1qypA10 HIS 3 HB2 -0.01 0.27 -0.10 -0.04 3.26 3.38 1qypA10 HIS 3 HB3 -0.01 -0.12 -0.13 -0.04 3.20 2.90 1qypA10 HIS 3 HD2 -0.01 0.01 0.09 -0.04 6.97 7.01 1qypA10 HIS 3 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 1qypA10 MET 4 H -0.02 0.11 0.07 -0.55 8.47 8.08 1qypA10 MET 4 HA -0.13 0.20 0.69 -0.75 4.52 4.53 1qypA10 MET 4 HB2 -0.19 -0.04 0.10 -0.04 2.15 1.98 1qypA10 MET 4 HB3 -0.50 0.07 -0.27 -0.04 2.03 1.29 1qypA10 MET 4 HG2 -0.10 -0.05 -0.16 -0.04 2.63 2.29 1qypA10 MET 4 HG3 -0.12 0.02 -0.17 -0.04 2.56 2.24 1qypA10 MET 4 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.94 1qypA10 GLU 5 H -0.09 0.21 0.08 -0.55 8.60 8.26 1qypA10 GLU 5 HA -0.05 0.13 0.66 -0.75 4.29 4.27 1qypA10 GLU 5 HB2 -0.05 -0.05 -0.19 -0.04 2.09 1.76 1qypA10 GLU 5 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.87 1qypA10 GLU 5 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1qypA10 GLU 5 HG3 -0.03 0.20 0.18 -0.04 2.34 2.64 1qypA10 GLN 6 H -0.06 0.22 -0.00 -0.55 8.47 8.07 1qypA10 GLN 6 HA -0.08 0.10 0.80 -0.75 4.36 4.42 1qypA10 GLN 6 HB2 -0.10 0.08 0.08 -0.04 2.15 2.18 1qypA10 GLN 6 HB3 -0.08 0.02 -0.15 -0.04 2.02 1.76 1qypA10 GLN 6 HG2 -0.07 -0.04 -0.08 -0.04 2.40 2.16 1qypA10 GLN 6 HG3 -0.07 -0.02 0.18 -0.04 2.39 2.44 1qypA10 GLN 6 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 1qypA10 GLN 6 HE22 -0.08 0.01 -0.01 -0.04 7.69 7.57 1qypA10 ASP 7 H -0.09 0.09 0.05 -0.55 8.40 7.91 1qypA10 ASP 7 HA -0.10 0.11 0.38 -0.75 4.63 4.27 1qypA10 ASP 7 HB2 -0.10 -0.04 0.09 -0.04 2.71 2.62 1qypA10 ASP 7 HB3 -0.11 -0.02 0.18 -0.04 2.70 2.72 1qypA10 LEU 8 H -0.16 0.14 0.13 -0.55 8.37 7.92 1qypA10 LEU 8 HA -0.29 0.15 0.51 -0.75 4.35 3.97 1qypA10 LEU 8 HB2 -0.40 0.01 0.11 -0.04 1.64 1.32 1qypA10 LEU 8 HB3 -0.25 -0.02 0.08 -0.04 1.64 1.42 1qypA10 LEU 8 HG -0.24 0.13 -0.13 -0.04 1.64 1.36 1qypA10 LEU 8 HD13 -0.47 0.00 -0.03 -0.04 0.93 0.39 1qypA10 LEU 8 HD23 -0.19 -0.02 0.04 -0.04 0.89 0.68 1qypA10 LYS 9 H -0.17 -0.09 -0.76 -0.55 8.42 6.84 1qypA10 LYS 9 HA -0.13 -0.03 0.23 -0.75 4.32 3.63 1qypA10 LYS 9 HB2 -0.22 0.02 -0.65 -0.04 1.87 0.98 1qypA10 LYS 9 HB3 -0.19 0.06 0.11 -0.04 1.79 1.73 1qypA10 LYS 9 HG2 -0.11 -0.04 0.07 -0.04 1.46 1.34 1qypA10 LYS 9 HG3 -0.13 -0.00 -0.03 -0.04 1.46 1.25 1qypA10 LYS 9 HD2 -0.16 0.04 -0.04 -0.04 1.69 1.49 1qypA10 LYS 9 HD3 -0.12 0.01 0.04 -0.04 1.68 1.57 1qypA10 LYS 9 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1qypA10 LYS 9 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 1qypA10 THR 10 H -0.14 0.13 0.17 -0.55 8.28 7.90 1qypA10 THR 10 HA -0.13 0.18 0.91 -0.75 4.39 4.59 1qypA10 THR 10 HB -0.06 0.01 0.02 -0.04 4.32 4.25 1qypA10 THR 10 HG23 -0.08 0.01 -0.30 -0.04 1.22 0.81 1qypA10 LEU 11 H -0.09 0.22 0.15 -0.55 8.37 8.11 1qypA10 LEU 11 HA -0.14 0.09 0.64 -0.75 4.35 4.19 1qypA10 LEU 11 HB2 -0.27 0.18 0.03 -0.04 1.64 1.54 1qypA10 LEU 11 HB3 -0.22 0.05 -0.02 -0.04 1.64 1.41 1qypA10 LEU 11 HG -0.13 -0.09 0.00 -0.04 1.64 1.39 1qypA10 LEU 11 HD13 -0.18 0.01 -0.16 -0.04 0.93 0.55 1qypA10 LEU 11 HD23 -0.31 0.04 -0.46 -0.04 0.89 0.12 1qypA10 PRO 12 HA 0.09 0.00 0.45 -0.51 4.44 4.47 1qypA10 PRO 12 HB2 0.40 0.08 0.00 -0.04 2.28 2.73 1qypA10 PRO 12 HB3 0.16 0.00 0.14 -0.04 2.02 2.29 1qypA10 PRO 12 HG2 -0.10 0.05 0.11 -0.04 2.03 2.05 1qypA10 PRO 12 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1qypA10 PRO 12 HD2 -0.36 0.17 0.28 -0.04 3.68 3.73 1qypA10 PRO 12 HD3 -0.11 0.12 0.20 -0.04 3.65 3.83 1qypA10 THR 13 H 0.20 0.07 0.22 -0.55 8.28 8.23 1qypA10 THR 13 HA 0.37 0.08 0.93 -0.75 4.39 5.01 1qypA10 THR 13 HB 0.01 0.02 -0.03 -0.04 4.32 4.28 1qypA10 THR 13 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.13 1qypA10 THR 14 H 0.26 0.67 0.32 -0.55 8.28 8.99 1qypA10 THR 14 HA 0.00 0.16 0.89 -0.75 4.39 4.68 1qypA10 THR 14 HB -0.56 0.02 -0.19 -0.04 4.32 3.55 1qypA10 THR 14 HG23 -0.21 0.03 -0.22 -0.04 1.22 0.77 1qypA10 LYS 15 H -0.08 0.15 0.13 -0.55 8.42 8.06 1qypA10 LYS 15 HA -0.03 0.07 0.70 -0.75 4.32 4.31 1qypA10 LYS 15 HB2 -0.06 -0.02 0.23 -0.04 1.87 1.98 1qypA10 LYS 15 HB3 -0.03 0.08 0.10 -0.04 1.79 1.90 1qypA10 LYS 15 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.31 1qypA10 LYS 15 HG3 -0.03 0.00 0.08 -0.04 1.46 1.48 1qypA10 LYS 15 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1qypA10 LYS 15 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1qypA10 LYS 15 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1qypA10 LYS 15 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1qypA10 ILE 16 H -0.01 0.22 0.26 -0.55 8.25 8.18 1qypA10 ILE 16 HA -0.04 0.13 0.56 -0.75 4.18 4.08 1qypA10 ILE 16 HB -0.20 0.02 -0.54 -0.04 1.89 1.13 1qypA10 ILE 16 HG12 0.26 0.04 0.02 -0.04 1.49 1.78 1qypA10 ILE 16 HG13 0.01 0.04 0.09 -0.04 1.21 1.30 1qypA10 ILE 16 HG23 0.25 -0.01 -0.43 -0.04 0.93 0.71 1qypA10 ILE 16 HD13 -0.27 -0.00 -0.12 -0.04 0.88 0.45 1qypA10 THR 17 H 0.03 0.15 0.04 -0.55 8.28 7.95 1qypA10 THR 17 HA -0.01 0.31 0.74 -0.75 4.39 4.67 1qypA10 THR 17 HB -0.10 -0.04 -0.13 -0.04 4.32 4.00 1qypA10 THR 17 HG23 -0.05 0.02 0.03 -0.04 1.22 1.18 1qypA10 CYS 18 H -0.08 0.49 -0.08 -0.55 8.50 8.28 1qypA10 CYS 18 HA -0.56 0.29 0.90 -0.75 4.58 4.46 1qypA10 CYS 18 HB2 0.05 0.13 -0.10 -0.04 2.97 3.01 1qypA10 CYS 18 HB3 -0.02 -0.19 0.25 -0.04 2.97 2.97 1qypA10 PRO 19 HA -0.14 0.14 0.33 -0.51 4.44 4.26 1qypA10 PRO 19 HB2 -0.12 0.06 -0.02 -0.04 2.28 2.16 1qypA10 PRO 19 HB3 -0.13 0.07 0.09 -0.04 2.02 2.00 1qypA10 PRO 19 HG2 -0.22 0.04 0.03 -0.04 2.03 1.84 1qypA10 PRO 19 HG3 -0.31 0.09 0.02 -0.04 2.03 1.79 1qypA10 PRO 19 HD2 -0.58 0.05 0.18 -0.04 3.68 3.29 1qypA10 PRO 19 HD3 -0.60 0.29 -0.05 -0.04 3.65 3.25 1qypA10 LYS 20 H -0.23 -0.13 -0.70 -0.55 8.42 6.82 1qypA10 LYS 20 HA -0.25 0.21 0.59 -0.75 4.32 4.11 1qypA10 LYS 20 HB2 -1.32 -0.00 0.04 -0.04 1.87 0.55 1qypA10 LYS 20 HB3 -0.25 -0.22 0.13 -0.04 1.79 1.40 1qypA10 LYS 20 HG2 -0.17 -0.01 -0.08 -0.04 1.46 1.17 1qypA10 LYS 20 HG3 -0.21 0.09 -0.02 -0.04 1.46 1.28 1qypA10 LYS 20 HD2 -0.65 0.01 -0.02 -0.04 1.69 0.98 1qypA10 LYS 20 HD3 -0.50 -0.03 -0.02 -0.04 1.68 1.10 1qypA10 LYS 20 HE2 -0.09 0.02 -0.00 -0.04 2.99 2.88 1qypA10 LYS 20 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1qypA10 CYS 21 H -0.08 -0.10 0.09 -0.55 8.50 7.87 1qypA10 CYS 21 HA -0.04 0.30 0.81 -0.75 4.58 4.89 1qypA10 CYS 21 HB2 0.00 0.11 0.09 -0.04 2.97 3.13 1qypA10 CYS 21 HB3 -0.00 -0.01 0.01 -0.04 2.97 2.93 1qypA10 GLY 22 H -0.07 0.19 0.07 -0.55 8.43 8.07 1qypA10 GLY 22 HA2 -0.06 0.08 0.35 -0.51 4.01 3.87 1qypA10 GLY 22 HA3 -0.03 0.15 0.65 -0.51 4.01 4.26 1qypA10 ASN 23 H -0.00 -0.17 -0.03 -0.55 8.53 7.78 1qypA10 ASN 23 HA 0.02 0.13 0.30 -0.75 4.76 4.45 1qypA10 ASN 23 HB2 0.07 -0.08 0.11 -0.04 2.88 2.94 1qypA10 ASN 23 HB3 0.08 -0.00 0.03 -0.04 2.79 2.85 1qypA10 ASN 23 HD21 0.04 0.11 0.05 -0.04 7.03 7.18 1qypA10 ASN 23 HD22 0.04 0.16 0.00 -0.04 7.74 7.90 1qypA10 ASP 24 H 0.02 0.06 0.21 -0.55 8.40 8.15 1qypA10 ASP 24 HA 0.00 0.23 0.99 -0.75 4.63 5.10 1qypA10 ASP 24 HB2 0.01 -0.07 0.10 -0.04 2.71 2.71 1qypA10 ASP 24 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 1qypA10 THR 25 H 0.04 -0.08 0.12 -0.55 8.28 7.82 1qypA10 THR 25 HA 0.02 0.00 0.87 -0.75 4.39 4.53 1qypA10 THR 25 HB -0.03 -0.08 -0.01 -0.04 4.32 4.16 1qypA10 THR 25 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 1qypA10 ALA 26 H -0.00 0.57 0.25 -0.55 8.40 8.67 1qypA10 ALA 26 HA -0.03 0.05 0.59 -0.75 4.34 4.20 1qypA10 ALA 26 HB3 0.30 -0.02 -0.66 -0.04 1.41 0.99 1qypA10 TYR 27 H 0.17 0.96 0.33 -0.55 8.29 9.20 1qypA10 TYR 27 HA 0.26 0.04 0.64 -0.75 4.56 4.75 1qypA10 TYR 27 HB2 0.28 -0.06 0.12 -0.04 3.06 3.35 1qypA10 TYR 27 HB3 0.09 0.12 0.05 -0.04 2.98 3.20 1qypA10 TYR 27 HD2 0.11 0.11 0.03 -0.04 7.15 7.35 1qypA10 TYR 27 HE2 0.07 0.01 -0.03 -0.04 6.85 6.87 1qypA10 TRP 28 H 0.20 0.46 0.28 -0.55 7.97 8.36 1qypA10 TRP 28 HA 0.13 0.38 1.06 -0.75 4.62 5.44 1qypA10 TRP 28 HB2 0.37 -0.03 -0.10 -0.04 3.23 3.44 1qypA10 TRP 28 HB3 0.22 -0.04 -0.28 -0.04 3.23 3.09 1qypA10 TRP 28 HD1 0.10 -0.21 -0.19 -0.04 7.22 6.88 1qypA10 TRP 28 HE1 0.08 -0.00 -0.42 -0.04 10.20 9.81 1qypA10 TRP 28 HE3 0.08 0.01 -0.41 -0.04 7.59 7.24 1qypA10 TRP 28 HZ2 0.07 -0.02 -0.05 -0.04 7.44 7.40 1qypA10 TRP 28 HZ3 0.06 -0.04 -0.13 -0.04 7.13 6.97 1qypA10 TRP 28 HH2 0.06 -0.02 -0.04 -0.04 7.19 7.15 1qypA10 TRP 29 H -0.34 0.41 0.27 -0.55 7.97 7.76 1qypA10 TRP 29 HA -0.30 0.10 0.58 -0.75 4.62 4.25 1qypA10 TRP 29 HB2 -0.16 -0.01 0.13 -0.04 3.23 3.15 1qypA10 TRP 29 HB3 -0.25 0.12 -0.23 -0.04 3.23 2.83 1qypA10 TRP 29 HD1 -0.11 0.16 -0.21 -0.04 7.22 7.02 1qypA10 TRP 29 HE1 -0.32 -0.01 -0.12 -0.04 10.20 9.71 1qypA10 TRP 29 HE3 -0.00 -0.19 -0.57 -0.04 7.59 6.79 1qypA10 TRP 29 HZ2 -0.04 -0.01 -0.14 -0.04 7.44 7.20 1qypA10 TRP 29 HZ3 0.10 -0.06 -0.16 -0.04 7.13 6.97 1qypA10 TRP 29 HH2 -0.01 -0.04 -0.32 -0.04 7.19 6.77 1qypA10 GLU 30 H 0.19 0.16 0.18 -0.55 8.60 8.58 1qypA10 GLU 30 HA -0.02 0.23 0.98 -0.75 4.29 4.72 1qypA10 GLU 30 HB2 0.05 -0.02 -0.11 -0.04 2.09 1.97 1qypA10 GLU 30 HB3 0.16 -0.01 -0.10 -0.04 1.99 2.00 1qypA10 GLU 30 HG2 0.10 -0.00 0.04 -0.04 2.34 2.44 1qypA10 GLU 30 HG3 0.07 -0.01 -0.13 -0.04 2.34 2.22 1qypA10 MET 31 H 0.06 0.74 0.30 -0.55 8.47 9.03 1qypA10 MET 31 HA 0.04 0.15 0.95 -0.75 4.52 4.91 1qypA10 MET 31 HB2 0.23 0.06 0.17 -0.04 2.15 2.57 1qypA10 MET 31 HB3 0.03 0.02 0.02 -0.04 2.03 2.07 1qypA10 MET 31 HG2 -0.11 0.04 0.03 -0.04 2.63 2.55 1qypA10 MET 31 HG3 -0.39 -0.03 -0.17 -0.04 2.56 1.93 1qypA10 MET 31 HE3 -0.47 0.00 -0.05 -0.04 2.10 1.54 1qypA10 GLN 32 H 0.02 0.16 0.14 -0.55 8.47 8.25 1qypA10 GLN 32 HA 0.01 0.03 0.56 -0.75 4.36 4.20 1qypA10 GLN 32 HB2 0.01 0.01 0.13 -0.04 2.15 2.25 1qypA10 GLN 32 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 1qypA10 GLN 32 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1qypA10 GLN 32 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 1qypA10 GLN 32 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1qypA10 GLN 32 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1qypA10 THR 33 H 0.00 0.12 0.13 -0.55 8.28 7.99 1qypA10 THR 33 HA 0.01 0.20 0.89 -0.75 4.39 4.74 1qypA10 THR 33 HB 0.01 0.01 0.06 -0.04 4.32 4.35 1qypA10 THR 33 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 1qypA10 ARG 34 H 0.00 0.15 0.21 -0.55 8.46 8.28 1qypA10 ARG 34 HA 0.00 0.19 0.83 -0.75 4.34 4.61 1qypA10 ARG 34 HB2 0.01 -0.05 -0.03 -0.04 1.90 1.79 1qypA10 ARG 34 HB3 0.01 -0.01 0.00 -0.04 1.80 1.75 1qypA10 ARG 34 HG2 0.01 -0.03 0.09 -0.04 1.67 1.69 1qypA10 ARG 34 HG3 0.01 0.20 -0.20 -0.04 1.67 1.63 1qypA10 ARG 34 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1qypA10 ARG 34 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1qypA10 ALA 35 H 0.00 0.09 0.13 -0.55 8.40 8.08 1qypA10 ALA 35 HA 0.00 0.04 0.33 -0.75 4.34 3.95 1qypA10 ALA 35 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.27 1qypA10 GLY 36 H 0.00 0.10 0.01 -0.55 8.43 8.00 1qypA10 GLY 36 HA2 0.00 0.10 0.51 -0.51 4.01 4.12 1qypA10 GLY 36 HA3 0.00 0.04 0.36 -0.51 4.01 3.91 1qypA10 ASP 37 H -0.00 0.18 0.08 -0.55 8.40 8.11 1qypA10 ASP 37 HA 0.00 0.15 0.59 -0.75 4.63 4.62 1qypA10 ASP 37 HB2 0.00 -0.16 -0.26 -0.04 2.71 2.25 1qypA10 ASP 37 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 1qypA10 GLU 38 H -0.00 0.17 0.12 -0.55 8.60 8.34 1qypA10 GLU 38 HA -0.01 0.11 0.47 -0.75 4.29 4.11 1qypA10 GLU 38 HB2 -0.02 0.06 0.10 -0.04 2.09 2.20 1qypA10 GLU 38 HB3 -0.01 0.14 -0.35 -0.04 1.99 1.74 1qypA10 GLU 38 HG2 -0.02 -0.10 -0.17 -0.04 2.34 2.01 1qypA10 GLU 38 HG3 -0.03 0.13 -0.20 -0.04 2.34 2.20 1qypA10 PRO 39 HA -0.01 -0.02 0.42 -0.51 4.44 4.32 1qypA10 PRO 39 HB2 -0.06 0.12 0.07 -0.04 2.28 2.38 1qypA10 PRO 39 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1qypA10 PRO 39 HG2 -0.03 0.06 0.12 -0.04 2.03 2.14 1qypA10 PRO 39 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1qypA10 PRO 39 HD2 -0.02 0.12 0.23 -0.04 3.68 3.96 1qypA10 PRO 39 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1qypA10 SER 40 H -0.02 0.03 0.16 -0.55 8.46 8.09 1qypA10 SER 40 HA -0.07 0.11 0.54 -0.75 4.49 4.32 1qypA10 SER 40 HB2 -0.01 0.12 0.17 -0.04 3.95 4.19 1qypA10 SER 40 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.94 1qypA10 THR 41 H -0.04 0.32 0.25 -0.55 8.28 8.26 1qypA10 THR 41 HA -0.32 0.05 0.66 -0.75 4.39 4.03 1qypA10 THR 41 HB 0.22 0.02 0.16 -0.04 4.32 4.68 1qypA10 THR 41 HG23 -0.34 -0.02 -0.00 -0.04 1.22 0.82 1qypA10 ILE 42 H -0.33 -0.03 0.28 -0.55 8.25 7.62 1qypA10 ILE 42 HA -0.24 0.38 1.12 -0.75 4.18 4.68 1qypA10 ILE 42 HB -0.37 -0.17 0.19 -0.04 1.89 1.50 1qypA10 ILE 42 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.35 1qypA10 ILE 42 HG13 0.07 0.05 -0.26 -0.04 1.21 1.02 1qypA10 ILE 42 HG23 -0.49 0.02 -0.24 -0.04 0.93 0.17 1qypA10 ILE 42 HD13 -0.09 -0.06 -0.32 -0.04 0.88 0.37 1qypA10 PHE 43 H -0.86 0.42 0.23 -0.55 8.34 7.59 1qypA10 PHE 43 HA -0.89 0.27 0.95 -0.75 4.62 4.19 1qypA10 PHE 43 HB2 -1.73 -0.02 0.07 -0.04 3.15 1.43 1qypA10 PHE 43 HB3 -0.59 0.04 -0.05 -0.04 3.06 2.42 1qypA10 PHE 43 HD2 -0.27 0.01 -0.19 -0.04 7.28 6.79 1qypA10 PHE 43 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1qypA10 PHE 43 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1qypA10 TYR 44 H -1.25 0.25 0.05 -0.55 8.29 6.78 1qypA10 TYR 44 HA -0.47 0.41 0.89 -0.75 4.56 4.63 1qypA10 TYR 44 HB2 -2.49 -0.11 0.02 -0.04 3.06 0.44 1qypA10 TYR 44 HB3 -0.64 -0.01 -0.20 -0.04 2.98 2.09 1qypA10 TYR 44 HD2 0.02 0.09 -0.20 -0.04 7.15 7.02 1qypA10 TYR 44 HE2 -0.00 -0.00 -0.15 -0.04 6.85 6.66 1qypA10 LYS 45 H 0.43 0.95 0.25 -0.55 8.42 9.51 1qypA10 LYS 45 HA 0.18 0.44 1.11 -0.75 4.32 5.30 1qypA10 LYS 45 HB2 0.74 0.04 0.10 -0.04 1.87 2.71 1qypA10 LYS 45 HB3 0.54 -0.02 0.07 -0.04 1.79 2.34 1qypA10 LYS 45 HG2 0.29 0.03 -0.17 -0.04 1.46 1.57 1qypA10 LYS 45 HG3 0.51 -0.04 -0.18 -0.04 1.46 1.72 1qypA10 LYS 45 HD2 -0.16 0.01 -0.10 -0.04 1.69 1.39 1qypA10 LYS 45 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1qypA10 LYS 45 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1qypA10 LYS 45 HE3 0.14 0.02 -0.11 -0.04 2.99 3.00 1qypA10 CYS 46 H 0.69 0.60 0.30 -0.55 8.50 9.54 1qypA10 CYS 46 HA 0.38 0.33 0.60 -0.75 4.58 5.13 1qypA10 CYS 46 HB2 0.48 0.10 0.11 -0.04 2.97 3.61 1qypA10 CYS 46 HB3 0.55 -0.14 0.33 -0.04 2.97 3.68 1qypA10 THR 47 H 0.07 0.44 0.15 -0.55 8.28 8.40 1qypA10 THR 47 HA 0.35 0.22 0.73 -0.75 4.39 4.94 1qypA10 THR 47 HB -0.00 0.06 0.13 -0.04 4.32 4.46 1qypA10 THR 47 HG23 -0.76 0.03 -0.25 -0.04 1.22 0.20 1qypA10 LYS 48 H 0.19 -0.00 -0.39 -0.55 8.42 7.66 1qypA10 LYS 48 HA 0.09 0.23 0.65 -0.75 4.32 4.54 1qypA10 LYS 48 HB2 0.07 0.12 -0.18 -0.04 1.87 1.84 1qypA10 LYS 48 HB3 0.10 -0.25 0.05 -0.04 1.79 1.64 1qypA10 LYS 48 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.40 1qypA10 LYS 48 HG3 0.06 0.05 -0.29 -0.04 1.46 1.24 1qypA10 LYS 48 HD2 0.06 0.08 0.14 -0.04 1.69 1.92 1qypA10 LYS 48 HD3 0.04 0.00 0.02 -0.04 1.68 1.69 1qypA10 LYS 48 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.91 1qypA10 LYS 48 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1qypA10 CYS 49 H 0.14 -0.06 0.14 -0.55 8.50 8.17 1qypA10 CYS 49 HA 0.08 0.29 0.80 -0.75 4.58 5.00 1qypA10 CYS 49 HB2 0.06 0.12 0.06 -0.04 2.97 3.16 1qypA10 CYS 49 HB3 0.06 0.00 0.02 -0.04 2.97 3.01 1qypA10 GLY 50 H 0.22 -0.22 0.02 -0.55 8.43 7.90 1qypA10 GLY 50 HA2 0.24 0.16 0.29 -0.51 4.01 4.19 1qypA10 GLY 50 HA3 0.17 0.20 0.64 -0.51 4.01 4.52 1qypA10 HIS 51 H 0.42 -0.16 0.15 -0.55 8.41 8.28 1qypA10 HIS 51 HA 0.26 0.22 0.65 -0.75 4.63 5.01 1qypA10 HIS 51 HB2 0.18 -0.07 0.07 -0.04 3.26 3.40 1qypA10 HIS 51 HB3 0.41 -0.09 0.15 -0.04 3.20 3.63 1qypA10 HIS 51 HD2 -0.38 -0.11 0.00 -0.04 6.97 6.44 1qypA10 HIS 51 HE1 0.12 0.07 -0.00 -0.04 7.75 7.90 1qypA10 THR 52 H 0.05 0.20 0.17 -0.55 8.28 8.15 1qypA10 THR 52 HA -0.04 0.50 1.01 -0.75 4.39 5.10 1qypA10 THR 52 HB 0.21 -0.02 0.10 -0.04 4.32 4.57 1qypA10 THR 52 HG23 0.33 0.00 -0.18 -0.04 1.22 1.34 1qypA10 TRP 53 H -0.80 0.34 0.20 -0.55 7.97 7.16 1qypA10 TRP 53 HA -0.11 0.22 0.90 -0.75 4.62 4.88 1qypA10 TRP 53 HB2 -0.09 -0.08 0.24 -0.04 3.23 3.27 1qypA10 TRP 53 HB3 -0.17 -0.01 -0.04 -0.04 3.23 2.97 1qypA10 TRP 53 HD1 0.02 0.26 0.06 -0.04 7.22 7.51 1qypA10 TRP 53 HE1 0.29 -0.00 -0.07 -0.04 10.20 10.38 1qypA10 TRP 53 HE3 -0.39 -0.24 -0.34 -0.04 7.59 6.59 1qypA10 TRP 53 HZ2 0.05 -0.03 -0.19 -0.04 7.44 7.23 1qypA10 TRP 53 HZ3 0.15 -0.14 -0.11 -0.04 7.13 6.99 1qypA10 TRP 53 HH2 0.13 -0.10 -0.29 -0.04 7.19 6.89 1qypA10 ARG 54 H 0.14 0.17 0.20 -0.55 8.46 8.42 1qypA10 ARG 54 HA -0.91 0.29 1.02 -0.75 4.34 3.99 1qypA10 ARG 54 HB2 -0.26 -0.06 0.01 -0.04 1.90 1.54 1qypA10 ARG 54 HB3 -0.55 0.04 -0.11 -0.04 1.80 1.14 1qypA10 ARG 54 HG2 -0.02 -0.07 0.11 -0.04 1.67 1.65 1qypA10 ARG 54 HG3 -0.01 0.04 -0.13 -0.04 1.67 1.53 1qypA10 ARG 54 HD2 -0.11 0.02 -0.04 -0.04 3.22 3.05 1qypA10 ARG 54 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.13 1qypA10 SER 55 H -0.54 0.32 0.30 -0.55 8.46 7.99 1qypA10 SER 55 HA 0.09 0.16 0.78 -0.75 4.49 4.78 1qypA10 SER 55 HB2 -0.26 -0.11 0.15 -0.04 3.95 3.70 1qypA10 SER 55 HB3 0.07 0.02 -0.02 -0.04 3.93 3.96 1qypA10 TYR 56 H -0.19 -0.03 0.18 -0.55 8.29 7.71 1qypA10 TYR 56 HA -0.09 0.06 0.39 -0.75 4.56 4.17 1qypA10 TYR 56 HB2 -0.08 0.05 -0.79 -0.04 3.06 2.20 1qypA10 TYR 56 HB3 -0.04 0.00 0.19 -0.04 2.98 3.09 1qypA10 TYR 56 HD2 -0.10 -0.03 -0.09 -0.04 7.15 6.89 1qypA10 TYR 56 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.73 1qypA10 GLU 57 H 0.16 0.45 0.34 -0.55 8.60 9.00 1qypA10 GLU 57 HA 0.05 0.12 0.36 -0.75 4.29 4.06 1qypA10 GLU 57 HB2 0.07 0.03 0.16 -0.04 2.09 2.30 1qypA10 GLU 57 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 1qypA10 GLU 57 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1qypA10 GLU 57 HG3 0.05 0.00 -0.01 -0.04 2.34 2.35