============================================================================= 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 8.330 0.039 -20.365 -99.200 -91.000 TYR 27 0.840 -4.575 8.861 -6.943 -99.200 -91.000 TRP 28 1.040 -8.045 3.649 -1.342 -99.200 -91.000 TRP6 28 1.020 -9.152 1.523 -1.355 -99.200 -91.000 TRP 29 1.040 -2.338 -0.140 -5.431 -99.200 -91.000 TRP6 29 1.020 -1.574 2.105 -5.104 -99.200 -91.000 PHE 43 1.000 2.701 -1.776 -2.595 -99.200 -91.000 TYR 44 0.840 -2.349 3.330 2.014 -99.200 -91.000 HIS 51 0.900 6.487 8.544 -1.358 -99.200 -91.000 TRP 53 1.040 2.754 5.429 1.790 -99.200 -91.000 TRP6 53 1.020 2.037 7.241 0.394 -99.200 -91.000 TYR 56 0.840 4.543 -5.112 6.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA20 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 1qypA20 GLY 1 HA3 0.03 -0.01 0.16 -0.51 4.01 3.68 1qypA20 SER 2 H 0.02 0.11 0.04 -0.55 8.46 8.08 1qypA20 SER 2 HA 0.03 -0.01 0.30 -0.75 4.49 4.05 1qypA20 SER 2 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 1qypA20 SER 2 HB3 0.04 0.19 -0.48 -0.04 3.93 3.64 1qypA20 HIS 3 H 0.13 0.13 -0.06 -0.55 8.41 8.06 1qypA20 HIS 3 HA -0.03 0.14 0.80 -0.75 4.63 4.79 1qypA20 HIS 3 HB2 -0.02 -0.02 0.05 -0.04 3.26 3.23 1qypA20 HIS 3 HB3 -0.02 0.01 -0.03 -0.04 3.20 3.11 1qypA20 HIS 3 HD2 -0.02 0.23 -0.68 -0.04 6.97 6.45 1qypA20 HIS 3 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 1qypA20 MET 4 H -0.08 0.17 0.07 -0.55 8.47 8.08 1qypA20 MET 4 HA -0.08 -0.07 0.36 -0.75 4.52 3.98 1qypA20 MET 4 HB2 -0.05 -0.04 -0.08 -0.04 2.15 1.94 1qypA20 MET 4 HB3 -0.02 0.19 -0.06 -0.04 2.03 2.10 1qypA20 MET 4 HG2 -0.07 0.02 -0.05 -0.04 2.63 2.49 1qypA20 MET 4 HG3 -0.10 -0.03 -0.12 -0.04 2.56 2.27 1qypA20 MET 4 HE3 -0.05 0.00 -0.07 -0.04 2.10 1.94 1qypA20 GLU 5 H -0.06 0.05 -0.05 -0.55 8.60 7.99 1qypA20 GLU 5 HA -0.05 0.12 0.38 -0.75 4.29 3.99 1qypA20 GLU 5 HB2 -0.05 -0.04 0.03 -0.04 2.09 1.99 1qypA20 GLU 5 HB3 -0.08 -0.02 -0.05 -0.04 1.99 1.81 1qypA20 GLU 5 HG2 -0.04 0.06 0.07 -0.04 2.34 2.38 1qypA20 GLU 5 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.23 1qypA20 GLN 6 H -0.13 -0.13 -0.29 -0.55 8.47 7.38 1qypA20 GLN 6 HA -0.19 0.03 0.32 -0.75 4.36 3.77 1qypA20 GLN 6 HB2 -0.22 -0.10 0.03 -0.04 2.15 1.83 1qypA20 GLN 6 HB3 -0.28 0.06 -0.11 -0.04 2.02 1.65 1qypA20 GLN 6 HG2 -0.34 0.02 0.08 -0.04 2.40 2.12 1qypA20 GLN 6 HG3 -0.34 -0.04 -0.00 -0.04 2.39 1.97 1qypA20 GLN 6 HE21 -0.73 -0.04 -0.06 -0.04 6.97 6.11 1qypA20 GLN 6 HE22 -1.61 0.01 -0.10 -0.04 7.69 5.95 1qypA20 ASP 7 H -0.27 0.18 0.16 -0.55 8.40 7.92 1qypA20 ASP 7 HA -0.16 0.11 0.55 -0.75 4.63 4.38 1qypA20 ASP 7 HB2 -0.13 -0.01 -0.30 -0.04 2.71 2.23 1qypA20 ASP 7 HB3 -0.14 0.06 -0.01 -0.04 2.70 2.56 1qypA20 LEU 8 H -0.16 0.10 0.09 -0.55 8.37 7.86 1qypA20 LEU 8 HA -0.47 0.19 0.52 -0.75 4.35 3.83 1qypA20 LEU 8 HB2 -0.12 0.01 0.06 -0.04 1.64 1.56 1qypA20 LEU 8 HB3 -0.21 -0.05 0.15 -0.04 1.64 1.49 1qypA20 LEU 8 HG -0.18 -0.09 -0.07 -0.04 1.64 1.25 1qypA20 LEU 8 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.84 1qypA20 LEU 8 HD23 -0.23 0.02 -0.06 -0.04 0.89 0.58 1qypA20 LYS 9 H -0.18 0.11 0.09 -0.55 8.42 7.88 1qypA20 LYS 9 HA 0.06 -0.02 0.41 -0.75 4.32 4.02 1qypA20 LYS 9 HB2 -0.06 0.04 0.28 -0.04 1.87 2.09 1qypA20 LYS 9 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.76 1qypA20 LYS 9 HG2 -0.04 -0.07 -0.25 -0.04 1.46 1.05 1qypA20 LYS 9 HG3 -0.07 0.07 -0.61 -0.04 1.46 0.81 1qypA20 LYS 9 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1qypA20 LYS 9 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 1qypA20 LYS 9 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1qypA20 LYS 9 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1qypA20 THR 10 H -0.11 0.71 0.24 -0.55 8.28 8.57 1qypA20 THR 10 HA -0.05 -0.02 0.27 -0.75 4.39 3.83 1qypA20 THR 10 HB -0.09 -0.03 0.11 -0.04 4.32 4.27 1qypA20 THR 10 HG23 -0.19 -0.02 -0.15 -0.04 1.22 0.82 1qypA20 LEU 11 H -0.13 0.01 0.07 -0.55 8.37 7.77 1qypA20 LEU 11 HA -0.23 -0.01 0.42 -0.75 4.35 3.78 1qypA20 LEU 11 HB2 -0.15 0.22 0.06 -0.04 1.64 1.72 1qypA20 LEU 11 HB3 -0.22 0.00 -0.02 -0.04 1.64 1.36 1qypA20 LEU 11 HG -0.27 -0.12 -0.63 -0.04 1.64 0.58 1qypA20 LEU 11 HD13 -0.62 0.01 -0.09 -0.04 0.93 0.19 1qypA20 LEU 11 HD23 -0.26 -0.01 0.02 -0.04 0.89 0.60 1qypA20 PRO 12 HA 0.05 0.02 0.40 -0.51 4.44 4.40 1qypA20 PRO 12 HB2 0.36 0.07 0.03 -0.04 2.28 2.70 1qypA20 PRO 12 HB3 0.14 -0.00 0.13 -0.04 2.02 2.25 1qypA20 PRO 12 HG2 -0.46 0.05 0.13 -0.04 2.03 1.71 1qypA20 PRO 12 HG3 -0.04 0.01 0.11 -0.04 2.03 2.07 1qypA20 PRO 12 HD2 -0.49 0.13 0.27 -0.04 3.68 3.55 1qypA20 PRO 12 HD3 -0.17 0.04 0.21 -0.04 3.65 3.69 1qypA20 THR 13 H 0.15 0.06 0.22 -0.55 8.28 8.16 1qypA20 THR 13 HA 0.28 0.04 0.80 -0.75 4.39 4.76 1qypA20 THR 13 HB -0.10 -0.00 -0.00 -0.04 4.32 4.18 1qypA20 THR 13 HG23 -0.33 0.03 -0.03 -0.04 1.22 0.85 1qypA20 THR 14 H 0.30 0.70 0.34 -0.55 8.28 9.07 1qypA20 THR 14 HA 0.05 0.15 0.82 -0.75 4.39 4.66 1qypA20 THR 14 HB -0.56 0.05 -0.22 -0.04 4.32 3.55 1qypA20 THR 14 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.94 1qypA20 LYS 15 H -0.07 0.14 0.12 -0.55 8.42 8.06 1qypA20 LYS 15 HA -0.01 0.10 0.75 -0.75 4.32 4.40 1qypA20 LYS 15 HB2 -0.05 -0.04 0.23 -0.04 1.87 1.98 1qypA20 LYS 15 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 1qypA20 LYS 15 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1qypA20 LYS 15 HG3 -0.01 0.06 0.04 -0.04 1.46 1.52 1qypA20 LYS 15 HD2 0.01 0.00 -0.22 -0.04 1.69 1.44 1qypA20 LYS 15 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.64 1qypA20 LYS 15 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1qypA20 LYS 15 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1qypA20 ILE 16 H 0.01 0.25 0.31 -0.55 8.25 8.27 1qypA20 ILE 16 HA -0.03 0.12 0.61 -0.75 4.18 4.12 1qypA20 ILE 16 HB -0.21 0.02 -0.47 -0.04 1.89 1.20 1qypA20 ILE 16 HG12 0.34 0.11 -0.09 -0.04 1.49 1.80 1qypA20 ILE 16 HG13 0.02 -0.08 0.09 -0.04 1.21 1.19 1qypA20 ILE 16 HG23 0.19 -0.01 -0.42 -0.04 0.93 0.65 1qypA20 ILE 16 HD13 -0.39 -0.00 -0.11 -0.04 0.88 0.33 1qypA20 THR 17 H 0.01 0.12 0.04 -0.55 8.28 7.90 1qypA20 THR 17 HA 0.00 0.28 0.73 -0.75 4.39 4.65 1qypA20 THR 17 HB -0.09 -0.03 -0.11 -0.04 4.32 4.05 1qypA20 THR 17 HG23 -0.03 0.10 0.04 -0.04 1.22 1.29 1qypA20 CYS 18 H -0.06 0.48 0.03 -0.55 8.50 8.41 1qypA20 CYS 18 HA -0.52 0.29 0.88 -0.75 4.58 4.47 1qypA20 CYS 18 HB2 0.09 0.14 -0.05 -0.04 2.97 3.11 1qypA20 CYS 18 HB3 0.01 -0.24 0.31 -0.04 2.97 3.01 1qypA20 PRO 19 HA -0.12 0.14 0.33 -0.51 4.44 4.27 1qypA20 PRO 19 HB2 -0.13 0.05 -0.01 -0.04 2.28 2.14 1qypA20 PRO 19 HB3 -0.14 0.07 0.08 -0.04 2.02 1.99 1qypA20 PRO 19 HG2 -0.28 0.04 0.03 -0.04 2.03 1.78 1qypA20 PRO 19 HG3 -0.32 0.09 0.02 -0.04 2.03 1.78 1qypA20 PRO 19 HD2 -0.62 0.05 0.18 -0.04 3.68 3.24 1qypA20 PRO 19 HD3 -0.60 0.32 0.00 -0.04 3.65 3.34 1qypA20 LYS 20 H -0.13 -0.14 -0.73 -0.55 8.42 6.87 1qypA20 LYS 20 HA -0.18 0.22 0.64 -0.75 4.32 4.25 1qypA20 LYS 20 HB2 -0.25 -0.14 0.10 -0.04 1.87 1.54 1qypA20 LYS 20 HB3 -0.15 0.04 0.01 -0.04 1.79 1.65 1qypA20 LYS 20 HG2 -0.86 0.00 -0.09 -0.04 1.46 0.47 1qypA20 LYS 20 HG3 -0.89 -0.00 -0.02 -0.04 1.46 0.50 1qypA20 LYS 20 HD2 -0.16 0.01 -0.01 -0.04 1.69 1.49 1qypA20 LYS 20 HD3 -0.20 0.07 0.01 -0.04 1.68 1.52 1qypA20 LYS 20 HE2 -0.23 -0.02 -0.02 -0.04 2.99 2.68 1qypA20 LYS 20 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.84 1qypA20 CYS 21 H -0.02 -0.10 0.11 -0.55 8.50 7.94 1qypA20 CYS 21 HA -0.02 0.27 0.74 -0.75 4.58 4.81 1qypA20 CYS 21 HB2 0.02 0.11 0.07 -0.04 2.97 3.12 1qypA20 CYS 21 HB3 0.02 -0.01 0.05 -0.04 2.97 3.00 1qypA20 GLY 22 H -0.03 0.02 0.10 -0.55 8.43 7.98 1qypA20 GLY 22 HA2 -0.04 0.11 0.34 -0.51 4.01 3.91 1qypA20 GLY 22 HA3 -0.02 0.19 0.77 -0.51 4.01 4.44 1qypA20 ASN 23 H 0.02 -0.18 0.12 -0.55 8.53 7.94 1qypA20 ASN 23 HA 0.03 0.15 0.39 -0.75 4.76 4.58 1qypA20 ASN 23 HB2 0.07 -0.04 0.11 -0.04 2.88 2.98 1qypA20 ASN 23 HB3 0.09 -0.03 0.12 -0.04 2.79 2.93 1qypA20 ASN 23 HD21 0.05 0.08 0.02 -0.04 7.03 7.14 1qypA20 ASN 23 HD22 0.05 0.13 0.01 -0.04 7.74 7.88 1qypA20 ASP 24 H 0.03 0.09 0.21 -0.55 8.40 8.19 1qypA20 ASP 24 HA 0.01 0.17 0.88 -0.75 4.63 4.94 1qypA20 ASP 24 HB2 0.00 0.01 0.13 -0.04 2.71 2.80 1qypA20 ASP 24 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 1qypA20 THR 25 H 0.06 -0.11 0.14 -0.55 8.28 7.82 1qypA20 THR 25 HA 0.04 0.02 1.05 -0.75 4.39 4.74 1qypA20 THR 25 HB 0.00 -0.09 0.03 -0.04 4.32 4.22 1qypA20 THR 25 HG23 -0.03 0.09 0.04 -0.04 1.22 1.28 1qypA20 ALA 26 H 0.04 0.59 0.31 -0.55 8.40 8.80 1qypA20 ALA 26 HA 0.11 0.03 0.59 -0.75 4.34 4.32 1qypA20 ALA 26 HB3 0.33 -0.02 -0.70 -0.04 1.41 0.98 1qypA20 TYR 27 H 0.38 1.00 0.33 -0.55 8.29 9.45 1qypA20 TYR 27 HA 0.23 0.09 0.58 -0.75 4.56 4.71 1qypA20 TYR 27 HB2 0.32 -0.14 0.11 -0.04 3.06 3.31 1qypA20 TYR 27 HB3 0.10 0.11 0.01 -0.04 2.98 3.16 1qypA20 TYR 27 HD2 0.06 0.29 0.02 -0.04 7.15 7.49 1qypA20 TYR 27 HE2 0.04 0.05 0.01 -0.04 6.85 6.91 1qypA20 TRP 28 H 0.05 0.49 0.19 -0.55 7.97 8.16 1qypA20 TRP 28 HA 0.10 0.34 0.93 -0.75 4.62 5.24 1qypA20 TRP 28 HB2 0.35 -0.03 -0.09 -0.04 3.23 3.41 1qypA20 TRP 28 HB3 0.25 -0.00 -0.34 -0.04 3.23 3.09 1qypA20 TRP 28 HD1 0.10 -0.21 -0.19 -0.04 7.22 6.87 1qypA20 TRP 28 HE1 0.08 0.04 -0.59 -0.04 10.20 9.68 1qypA20 TRP 28 HE3 0.11 -0.00 -0.47 -0.04 7.59 7.19 1qypA20 TRP 28 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.41 1qypA20 TRP 28 HZ3 0.08 -0.05 -0.08 -0.04 7.13 7.04 1qypA20 TRP 28 HH2 0.07 -0.03 -0.01 -0.04 7.19 7.17 1qypA20 TRP 29 H -0.45 0.45 0.28 -0.55 7.97 7.70 1qypA20 TRP 29 HA -0.07 0.13 0.63 -0.75 4.62 4.56 1qypA20 TRP 29 HB2 -0.13 -0.01 0.13 -0.04 3.23 3.17 1qypA20 TRP 29 HB3 -0.24 0.10 -0.22 -0.04 3.23 2.84 1qypA20 TRP 29 HD1 -0.12 0.13 -0.24 -0.04 7.22 6.95 1qypA20 TRP 29 HE1 -0.32 -0.02 -0.13 -0.04 10.20 9.69 1qypA20 TRP 29 HE3 -0.03 -0.15 -0.49 -0.04 7.59 6.89 1qypA20 TRP 29 HZ2 -0.04 -0.00 -0.18 -0.04 7.44 7.18 1qypA20 TRP 29 HZ3 0.08 -0.19 -0.31 -0.04 7.13 6.67 1qypA20 TRP 29 HH2 -0.06 -0.02 -0.41 -0.04 7.19 6.66 1qypA20 GLU 30 H 0.22 0.16 0.17 -0.55 8.60 8.60 1qypA20 GLU 30 HA -0.04 0.21 0.85 -0.75 4.29 4.56 1qypA20 GLU 30 HB2 0.05 0.03 -0.13 -0.04 2.09 1.99 1qypA20 GLU 30 HB3 0.12 0.02 -0.11 -0.04 1.99 1.98 1qypA20 GLU 30 HG2 0.13 -0.06 0.12 -0.04 2.34 2.49 1qypA20 GLU 30 HG3 0.07 -0.02 -0.26 -0.04 2.34 2.09 1qypA20 MET 31 H 0.05 0.50 0.19 -0.55 8.47 8.65 1qypA20 MET 31 HA 0.03 0.17 0.90 -0.75 4.52 4.87 1qypA20 MET 31 HB2 0.12 0.13 0.24 -0.04 2.15 2.60 1qypA20 MET 31 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.92 1qypA20 MET 31 HG2 -0.05 0.06 -0.18 -0.04 2.63 2.42 1qypA20 MET 31 HG3 -0.97 0.02 -0.07 -0.04 2.56 1.51 1qypA20 MET 31 HE3 -0.60 0.01 -0.06 -0.04 2.10 1.41 1qypA20 GLN 32 H 0.01 0.22 0.09 -0.55 8.47 8.24 1qypA20 GLN 32 HA 0.01 0.10 0.75 -0.75 4.36 4.47 1qypA20 GLN 32 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 1qypA20 GLN 32 HB3 -0.00 0.02 0.28 -0.04 2.02 2.28 1qypA20 GLN 32 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1qypA20 GLN 32 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1qypA20 GLN 32 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1qypA20 GLN 32 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1qypA20 THR 33 H 0.01 0.26 -0.16 -0.55 8.28 7.83 1qypA20 THR 33 HA 0.00 0.18 0.81 -0.75 4.39 4.62 1qypA20 THR 33 HB -0.01 0.01 -0.23 -0.04 4.32 4.05 1qypA20 THR 33 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 1qypA20 ARG 34 H 0.01 0.14 0.14 -0.55 8.46 8.20 1qypA20 ARG 34 HA -0.00 0.05 0.58 -0.75 4.34 4.21 1qypA20 ARG 34 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1qypA20 ARG 34 HB3 0.01 -0.02 0.03 -0.04 1.80 1.77 1qypA20 ARG 34 HG2 0.00 0.05 0.01 -0.04 1.67 1.69 1qypA20 ARG 34 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.61 1qypA20 ARG 34 HD2 -0.00 -0.14 -0.16 -0.04 3.22 2.88 1qypA20 ARG 34 HD3 0.00 0.05 0.02 -0.04 3.22 3.25 1qypA20 ALA 35 H 0.00 -0.12 0.10 -0.55 8.40 7.83 1qypA20 ALA 35 HA 0.04 0.13 0.47 -0.75 4.34 4.23 1qypA20 ALA 35 HB3 0.05 0.07 -0.17 -0.04 1.41 1.31 1qypA20 GLY 36 H -0.00 -0.10 0.02 -0.55 8.43 7.80 1qypA20 GLY 36 HA2 0.04 0.11 0.42 -0.51 4.01 4.06 1qypA20 GLY 36 HA3 0.08 0.15 0.38 -0.51 4.01 4.11 1qypA20 ASP 37 H 0.00 0.09 0.11 -0.55 8.40 8.05 1qypA20 ASP 37 HA -0.01 0.01 0.35 -0.75 4.63 4.22 1qypA20 ASP 37 HB2 0.01 0.02 -0.63 -0.04 2.71 2.08 1qypA20 ASP 37 HB3 0.00 0.06 0.22 -0.04 2.70 2.95 1qypA20 GLU 38 H -0.05 -0.31 -0.61 -0.55 8.60 7.08 1qypA20 GLU 38 HA -0.09 0.19 0.67 -0.75 4.29 4.31 1qypA20 GLU 38 HB2 -0.13 0.17 -0.28 -0.04 2.09 1.82 1qypA20 GLU 38 HB3 -0.36 -0.13 0.04 -0.04 1.99 1.49 1qypA20 GLU 38 HG2 -0.59 -0.08 -0.02 -0.04 2.34 1.61 1qypA20 GLU 38 HG3 -0.21 0.09 -0.02 -0.04 2.34 2.15 1qypA20 PRO 39 HA -0.04 0.18 0.42 -0.51 4.44 4.50 1qypA20 PRO 39 HB2 -0.02 0.07 -0.05 -0.04 2.28 2.23 1qypA20 PRO 39 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.97 1qypA20 PRO 39 HG2 -0.02 0.09 -0.04 -0.04 2.03 2.02 1qypA20 PRO 39 HG3 -0.02 -0.02 -0.02 -0.04 2.03 1.93 1qypA20 PRO 39 HD2 -0.05 0.24 -0.07 -0.04 3.68 3.77 1qypA20 PRO 39 HD3 -0.04 -0.10 -0.21 -0.04 3.65 3.26 1qypA20 SER 40 H -0.01 0.13 0.27 -0.55 8.46 8.30 1qypA20 SER 40 HA 0.00 0.14 0.40 -0.75 4.49 4.28 1qypA20 SER 40 HB2 -0.02 -0.10 -0.49 -0.04 3.95 3.30 1qypA20 SER 40 HB3 -0.04 0.14 0.32 -0.04 3.93 4.30 1qypA20 THR 41 H 0.02 0.15 0.18 -0.55 8.28 8.08 1qypA20 THR 41 HA -0.14 0.08 0.71 -0.75 4.39 4.29 1qypA20 THR 41 HB 0.27 -0.04 0.12 -0.04 4.32 4.64 1qypA20 THR 41 HG23 -0.27 0.00 -0.03 -0.04 1.22 0.88 1qypA20 ILE 42 H -0.22 0.01 0.27 -0.55 8.25 7.76 1qypA20 ILE 42 HA -0.25 0.34 0.97 -0.75 4.18 4.48 1qypA20 ILE 42 HB -0.34 -0.16 0.21 -0.04 1.89 1.56 1qypA20 ILE 42 HG12 -0.06 -0.04 -0.14 -0.04 1.49 1.21 1qypA20 ILE 42 HG13 -0.03 0.10 -0.03 -0.04 1.21 1.20 1qypA20 ILE 42 HG23 -0.51 0.01 -0.24 -0.04 0.93 0.16 1qypA20 ILE 42 HD13 0.16 0.04 -0.45 -0.04 0.88 0.59 1qypA20 PHE 43 H -0.91 0.41 0.29 -0.55 8.34 7.57 1qypA20 PHE 43 HA -0.91 0.23 0.91 -0.75 4.62 4.10 1qypA20 PHE 43 HB2 -1.67 -0.05 0.06 -0.04 3.15 1.45 1qypA20 PHE 43 HB3 -0.59 0.03 -0.07 -0.04 3.06 2.39 1qypA20 PHE 43 HD2 -0.25 0.04 -0.19 -0.04 7.28 6.84 1qypA20 PHE 43 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.16 1qypA20 PHE 43 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.17 1qypA20 TYR 44 H -1.27 0.26 0.04 -0.55 8.29 6.78 1qypA20 TYR 44 HA -0.50 0.50 0.98 -0.75 4.56 4.78 1qypA20 TYR 44 HB2 -2.40 -0.11 0.03 -0.04 3.06 0.54 1qypA20 TYR 44 HB3 -0.62 -0.00 -0.17 -0.04 2.98 2.15 1qypA20 TYR 44 HD2 0.04 0.12 -0.13 -0.04 7.15 7.14 1qypA20 TYR 44 HE2 0.02 -0.00 -0.14 -0.04 6.85 6.69 1qypA20 LYS 45 H 0.47 0.64 0.13 -0.55 8.42 9.11 1qypA20 LYS 45 HA 0.14 0.43 1.02 -0.75 4.32 5.15 1qypA20 LYS 45 HB2 0.67 0.00 0.05 -0.04 1.87 2.55 1qypA20 LYS 45 HB3 0.48 0.00 0.04 -0.04 1.79 2.27 1qypA20 LYS 45 HG2 0.21 0.03 -0.21 -0.04 1.46 1.45 1qypA20 LYS 45 HG3 0.45 -0.02 -0.22 -0.04 1.46 1.63 1qypA20 LYS 45 HD2 -0.41 -0.01 -0.17 -0.04 1.69 1.06 1qypA20 LYS 45 HD3 -0.26 0.00 -0.12 -0.04 1.68 1.26 1qypA20 LYS 45 HE2 -0.14 -0.00 -0.14 -0.04 2.99 2.67 1qypA20 LYS 45 HE3 0.06 0.04 -0.15 -0.04 2.99 2.90 1qypA20 CYS 46 H 0.62 0.68 0.31 -0.55 8.50 9.56 1qypA20 CYS 46 HA 0.43 0.31 0.59 -0.75 4.58 5.16 1qypA20 CYS 46 HB2 0.54 0.11 0.15 -0.04 2.97 3.72 1qypA20 CYS 46 HB3 0.55 -0.20 0.34 -0.04 2.97 3.62 1qypA20 THR 47 H 0.14 0.55 0.17 -0.55 8.28 8.59 1qypA20 THR 47 HA 0.28 0.20 0.68 -0.75 4.39 4.80 1qypA20 THR 47 HB -0.04 0.05 0.16 -0.04 4.32 4.44 1qypA20 THR 47 HG23 -0.46 0.02 -0.21 -0.04 1.22 0.53 1qypA20 LYS 48 H 0.19 -0.04 -0.55 -0.55 8.42 7.47 1qypA20 LYS 48 HA 0.09 0.27 0.78 -0.75 4.32 4.71 1qypA20 LYS 48 HB2 0.08 0.04 -0.19 -0.04 1.87 1.76 1qypA20 LYS 48 HB3 0.11 -0.27 0.13 -0.04 1.79 1.72 1qypA20 LYS 48 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 1qypA20 LYS 48 HG3 0.06 0.09 0.04 -0.04 1.46 1.61 1qypA20 LYS 48 HD2 0.04 0.07 -0.02 -0.04 1.69 1.73 1qypA20 LYS 48 HD3 0.05 -0.16 -0.04 -0.04 1.68 1.48 1qypA20 LYS 48 HE2 0.02 0.11 -0.17 -0.04 2.99 2.91 1qypA20 LYS 48 HE3 0.03 -0.09 -0.11 -0.04 2.99 2.78 1qypA20 CYS 49 H 0.15 -0.03 0.14 -0.55 8.50 8.21 1qypA20 CYS 49 HA 0.09 0.27 0.71 -0.75 4.58 4.90 1qypA20 CYS 49 HB2 0.07 0.12 0.07 -0.04 2.97 3.19 1qypA20 CYS 49 HB3 0.07 -0.00 0.05 -0.04 2.97 3.05 1qypA20 GLY 50 H 0.22 -0.18 -0.10 -0.55 8.43 7.82 1qypA20 GLY 50 HA2 0.23 0.17 0.25 -0.51 4.01 4.15 1qypA20 GLY 50 HA3 0.16 0.17 0.54 -0.51 4.01 4.37 1qypA20 HIS 51 H 0.42 -0.15 0.10 -0.55 8.41 8.24 1qypA20 HIS 51 HA 0.27 0.22 0.64 -0.75 4.63 4.99 1qypA20 HIS 51 HB2 0.19 -0.02 0.04 -0.04 3.26 3.43 1qypA20 HIS 51 HB3 0.42 -0.12 0.17 -0.04 3.20 3.63 1qypA20 HIS 51 HD2 -0.36 -0.14 -0.01 -0.04 6.97 6.41 1qypA20 HIS 51 HE1 0.18 0.08 -0.05 -0.04 7.75 7.91 1qypA20 THR 52 H 0.29 0.21 0.15 -0.55 8.28 8.38 1qypA20 THR 52 HA -0.14 0.51 1.03 -0.75 4.39 5.03 1qypA20 THR 52 HB 0.22 -0.02 0.11 -0.04 4.32 4.59 1qypA20 THR 52 HG23 0.39 0.01 -0.23 -0.04 1.22 1.34 1qypA20 TRP 53 H -0.88 0.34 0.19 -0.55 7.97 7.08 1qypA20 TRP 53 HA -0.11 0.22 0.89 -0.75 4.62 4.87 1qypA20 TRP 53 HB2 -0.09 -0.06 0.23 -0.04 3.23 3.26 1qypA20 TRP 53 HB3 -0.20 -0.02 -0.03 -0.04 3.23 2.94 1qypA20 TRP 53 HD1 -0.01 0.30 0.05 -0.04 7.22 7.53 1qypA20 TRP 53 HE1 0.27 0.01 -0.07 -0.04 10.20 10.37 1qypA20 TRP 53 HE3 -0.81 -0.22 -0.36 -0.04 7.59 6.17 1qypA20 TRP 53 HZ2 0.04 0.00 -0.20 -0.04 7.44 7.24 1qypA20 TRP 53 HZ3 0.08 -0.16 -0.01 -0.04 7.13 7.00 1qypA20 TRP 53 HH2 0.12 -0.09 -0.26 -0.04 7.19 6.92 1qypA20 ARG 54 H 0.12 0.18 0.19 -0.55 8.46 8.40 1qypA20 ARG 54 HA -0.97 0.26 0.98 -0.75 4.34 3.86 1qypA20 ARG 54 HB2 -0.18 0.01 0.01 -0.04 1.90 1.71 1qypA20 ARG 54 HB3 -0.35 -0.08 0.00 -0.04 1.80 1.33 1qypA20 ARG 54 HG2 -1.47 -0.02 -0.13 -0.04 1.67 0.01 1qypA20 ARG 54 HG3 -1.18 0.10 -0.59 -0.04 1.67 -0.05 1qypA20 ARG 54 HD2 -0.10 0.01 -0.07 -0.04 3.22 3.01 1qypA20 ARG 54 HD3 -0.08 0.02 -0.09 -0.04 3.22 3.03 1qypA20 SER 55 H -0.47 0.17 0.27 -0.55 8.46 7.88 1qypA20 SER 55 HA 0.10 0.20 0.86 -0.75 4.49 4.90 1qypA20 SER 55 HB2 -0.19 -0.20 0.16 -0.04 3.95 3.68 1qypA20 SER 55 HB3 0.11 0.04 0.03 -0.04 3.93 4.08 1qypA20 TYR 56 H -0.12 -0.07 0.22 -0.55 8.29 7.77 1qypA20 TYR 56 HA -0.09 0.03 0.33 -0.75 4.56 4.08 1qypA20 TYR 56 HB2 -0.06 -0.03 -0.78 -0.04 3.06 2.14 1qypA20 TYR 56 HB3 -0.03 0.07 0.32 -0.04 2.98 3.30 1qypA20 TYR 56 HD2 -0.06 -0.04 -0.00 -0.04 7.15 7.00 1qypA20 TYR 56 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 1qypA20 GLU 57 H -0.07 -0.03 -0.08 -0.55 8.60 7.88 1qypA20 GLU 57 HA -0.00 0.27 0.65 -0.75 4.29 4.45 1qypA20 GLU 57 HB2 0.04 0.13 -0.26 -0.04 2.09 1.96 1qypA20 GLU 57 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.82 1qypA20 GLU 57 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1qypA20 GLU 57 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34