============================================================================= 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 0.589 -0.142 -29.409 -99.200 -91.000 TYR 27 0.840 -4.541 9.007 -6.910 -99.200 -91.000 TRP 28 1.040 -8.005 3.764 -1.364 -99.200 -91.000 TRP6 28 1.020 -9.201 1.692 -1.214 -99.200 -91.000 TRP 29 1.040 -2.480 -0.199 -5.470 -99.200 -91.000 TRP6 29 1.020 -1.670 2.044 -5.244 -99.200 -91.000 PHE 43 1.000 2.429 -1.970 -2.696 -99.200 -91.000 TYR 44 0.840 -2.416 3.417 1.939 -99.200 -91.000 HIS 51 0.900 6.701 8.532 -1.559 -99.200 -91.000 TRP 53 1.040 2.745 5.358 1.718 -99.200 -91.000 TRP6 53 1.020 2.057 7.206 0.355 -99.200 -91.000 TYR 56 0.840 4.262 -5.251 7.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA17 GLY 1 HA2 0.04 -0.06 0.22 -0.51 4.01 3.69 1qypA17 GLY 1 HA3 0.05 0.03 0.17 -0.51 4.01 3.75 1qypA17 SER 2 H 0.05 0.11 0.10 -0.55 8.46 8.17 1qypA17 SER 2 HA 0.02 -0.00 0.32 -0.75 4.49 4.07 1qypA17 SER 2 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1qypA17 SER 2 HB3 0.04 -0.10 -0.34 -0.04 3.93 3.49 1qypA17 HIS 3 H 0.15 -0.05 -0.49 -0.55 8.41 7.48 1qypA17 HIS 3 HA -0.02 0.19 0.78 -0.75 4.63 4.82 1qypA17 HIS 3 HB2 -0.02 0.02 -0.03 -0.04 3.26 3.19 1qypA17 HIS 3 HB3 -0.02 -0.08 -0.08 -0.04 3.20 2.98 1qypA17 HIS 3 HD2 -0.02 -0.07 -0.00 -0.04 6.97 6.84 1qypA17 HIS 3 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 1qypA17 MET 4 H 0.06 -0.09 0.00 -0.55 8.47 7.90 1qypA17 MET 4 HA 0.01 -0.04 0.30 -0.75 4.52 4.03 1qypA17 MET 4 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.04 1qypA17 MET 4 HB3 0.00 -0.01 0.09 -0.04 2.03 2.07 1qypA17 MET 4 HG2 0.00 -0.12 -0.02 -0.04 2.63 2.46 1qypA17 MET 4 HG3 -0.02 0.13 -0.24 -0.04 2.56 2.39 1qypA17 MET 4 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1qypA17 GLU 5 H -0.03 -0.02 0.08 -0.55 8.60 8.09 1qypA17 GLU 5 HA -0.05 0.28 0.74 -0.75 4.29 4.50 1qypA17 GLU 5 HB2 -0.04 0.12 0.05 -0.04 2.09 2.18 1qypA17 GLU 5 HB3 -0.05 -0.13 0.23 -0.04 1.99 2.00 1qypA17 GLU 5 HG2 -0.07 -0.20 -0.02 -0.04 2.34 2.01 1qypA17 GLU 5 HG3 -0.06 0.08 -0.10 -0.04 2.34 2.22 1qypA17 GLN 6 H -0.07 0.07 0.10 -0.55 8.47 8.02 1qypA17 GLN 6 HA -0.12 0.00 0.34 -0.75 4.36 3.82 1qypA17 GLN 6 HB2 -0.08 0.12 -0.61 -0.04 2.15 1.54 1qypA17 GLN 6 HB3 -0.11 -0.01 0.16 -0.04 2.02 2.01 1qypA17 GLN 6 HG2 -0.10 -0.05 0.03 -0.04 2.40 2.24 1qypA17 GLN 6 HG3 -0.08 0.01 -0.08 -0.04 2.39 2.21 1qypA17 GLN 6 HE21 -0.15 0.02 -0.03 -0.04 6.97 6.76 1qypA17 GLN 6 HE22 -0.10 -0.01 -0.02 -0.04 7.69 7.52 1qypA17 ASP 7 H -0.12 0.09 -0.05 -0.55 8.40 7.77 1qypA17 ASP 7 HA -0.10 0.18 0.56 -0.75 4.63 4.52 1qypA17 ASP 7 HB2 -0.09 -0.00 0.15 -0.04 2.71 2.73 1qypA17 ASP 7 HB3 -0.08 0.01 0.03 -0.04 2.70 2.62 1qypA17 LEU 8 H -0.16 0.51 -0.24 -0.55 8.37 7.93 1qypA17 LEU 8 HA -0.30 0.09 0.27 -0.75 4.35 3.65 1qypA17 LEU 8 HB2 -0.36 -0.01 0.01 -0.04 1.64 1.24 1qypA17 LEU 8 HB3 -0.23 -0.01 -0.00 -0.04 1.64 1.36 1qypA17 LEU 8 HG -0.18 -0.01 -0.07 -0.04 1.64 1.34 1qypA17 LEU 8 HD13 -0.13 -0.07 -0.13 -0.04 0.93 0.56 1qypA17 LEU 8 HD23 -0.33 0.00 -0.25 -0.04 0.89 0.27 1qypA17 LYS 9 H -0.13 -0.06 -0.67 -0.55 8.42 7.00 1qypA17 LYS 9 HA -0.10 0.01 0.26 -0.75 4.32 3.74 1qypA17 LYS 9 HB2 -0.08 -0.03 0.05 -0.04 1.87 1.78 1qypA17 LYS 9 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.74 1qypA17 LYS 9 HG2 -0.04 0.01 0.00 -0.04 1.46 1.39 1qypA17 LYS 9 HG3 -0.06 -0.00 0.02 -0.04 1.46 1.37 1qypA17 LYS 9 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 1qypA17 LYS 9 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.59 1qypA17 LYS 9 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1qypA17 LYS 9 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1qypA17 THR 10 H -0.08 0.03 -0.04 -0.55 8.28 7.65 1qypA17 THR 10 HA -0.01 0.06 0.57 -0.75 4.39 4.27 1qypA17 THR 10 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 1qypA17 THR 10 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.14 1qypA17 LEU 11 H 0.03 0.14 0.12 -0.55 8.37 8.12 1qypA17 LEU 11 HA -0.10 0.05 0.44 -0.75 4.35 3.98 1qypA17 LEU 11 HB2 -0.20 0.24 -0.79 -0.04 1.64 0.84 1qypA17 LEU 11 HB3 0.03 -0.09 -0.14 -0.04 1.64 1.39 1qypA17 LEU 11 HG -0.21 -0.02 0.15 -0.04 1.64 1.51 1qypA17 LEU 11 HD13 -0.41 -0.01 -0.06 -0.04 0.93 0.41 1qypA17 LEU 11 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 1qypA17 PRO 12 HA 0.11 0.00 0.47 -0.51 4.44 4.52 1qypA17 PRO 12 HB2 -0.19 0.06 0.12 -0.04 2.28 2.23 1qypA17 PRO 12 HB3 0.13 0.01 0.14 -0.04 2.02 2.26 1qypA17 PRO 12 HG2 -0.51 0.07 0.16 -0.04 2.03 1.70 1qypA17 PRO 12 HG3 -0.11 0.02 0.12 -0.04 2.03 2.01 1qypA17 PRO 12 HD2 -0.24 0.14 0.23 -0.04 3.68 3.77 1qypA17 PRO 12 HD3 -0.11 0.11 0.16 -0.04 3.65 3.77 1qypA17 THR 13 H 0.22 0.09 0.30 -0.55 8.28 8.34 1qypA17 THR 13 HA 0.38 0.04 0.84 -0.75 4.39 4.90 1qypA17 THR 13 HB -0.03 0.01 -0.02 -0.04 4.32 4.25 1qypA17 THR 13 HG23 -0.20 0.02 -0.10 -0.04 1.22 0.90 1qypA17 THR 14 H 0.37 0.65 0.33 -0.55 8.28 9.08 1qypA17 THR 14 HA 0.00 0.16 0.88 -0.75 4.39 4.68 1qypA17 THR 14 HB -0.91 0.03 -0.17 -0.04 4.32 3.22 1qypA17 THR 14 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 1qypA17 LYS 15 H -0.08 0.13 0.13 -0.55 8.42 8.04 1qypA17 LYS 15 HA -0.02 0.10 0.72 -0.75 4.32 4.37 1qypA17 LYS 15 HB2 -0.06 -0.04 0.23 -0.04 1.87 1.96 1qypA17 LYS 15 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 1qypA17 LYS 15 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1qypA17 LYS 15 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.45 1qypA17 LYS 15 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1qypA17 LYS 15 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 1qypA17 LYS 15 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1qypA17 LYS 15 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1qypA17 ILE 16 H -0.01 0.26 0.27 -0.55 8.25 8.22 1qypA17 ILE 16 HA -0.06 0.12 0.56 -0.75 4.18 4.05 1qypA17 ILE 16 HB -0.22 0.02 -0.53 -0.04 1.89 1.12 1qypA17 ILE 16 HG12 0.15 0.10 -0.02 -0.04 1.49 1.67 1qypA17 ILE 16 HG13 -0.06 -0.00 0.09 -0.04 1.21 1.19 1qypA17 ILE 16 HG23 0.19 0.00 -0.44 -0.04 0.93 0.64 1qypA17 ILE 16 HD13 -0.51 -0.00 -0.12 -0.04 0.88 0.20 1qypA17 THR 17 H -0.02 0.12 0.04 -0.55 8.28 7.88 1qypA17 THR 17 HA -0.01 0.33 0.77 -0.75 4.39 4.73 1qypA17 THR 17 HB -0.09 -0.03 -0.12 -0.04 4.32 4.03 1qypA17 THR 17 HG23 -0.04 0.01 0.01 -0.04 1.22 1.17 1qypA17 CYS 18 H -0.06 0.45 0.00 -0.55 8.50 8.34 1qypA17 CYS 18 HA -0.51 0.29 0.89 -0.75 4.58 4.50 1qypA17 CYS 18 HB2 0.07 0.14 -0.09 -0.04 2.97 3.06 1qypA17 CYS 18 HB3 -0.00 -0.27 0.29 -0.04 2.97 2.94 1qypA17 PRO 19 HA -0.12 0.13 0.33 -0.51 4.44 4.27 1qypA17 PRO 19 HB2 -0.12 0.05 -0.02 -0.04 2.28 2.16 1qypA17 PRO 19 HB3 -0.13 0.07 0.09 -0.04 2.02 2.00 1qypA17 PRO 19 HG2 -0.28 0.04 0.03 -0.04 2.03 1.78 1qypA17 PRO 19 HG3 -0.32 0.09 0.02 -0.04 2.03 1.78 1qypA17 PRO 19 HD2 -0.64 0.05 0.18 -0.04 3.68 3.23 1qypA17 PRO 19 HD3 -0.58 0.30 -0.00 -0.04 3.65 3.33 1qypA17 LYS 20 H -0.11 -0.13 -0.70 -0.55 8.42 6.92 1qypA17 LYS 20 HA -0.15 0.22 0.63 -0.75 4.32 4.26 1qypA17 LYS 20 HB2 -0.40 -0.05 0.06 -0.04 1.87 1.44 1qypA17 LYS 20 HB3 -0.11 -0.11 0.09 -0.04 1.79 1.62 1qypA17 LYS 20 HG2 -0.27 0.02 -0.04 -0.04 1.46 1.12 1qypA17 LYS 20 HG3 -0.20 0.08 0.02 -0.04 1.46 1.32 1qypA17 LYS 20 HD2 -0.37 0.05 -0.07 -0.04 1.69 1.26 1qypA17 LYS 20 HD3 -1.89 -0.07 -0.04 -0.04 1.68 -0.36 1qypA17 LYS 20 HE2 -0.20 0.02 -0.02 -0.04 2.99 2.75 1qypA17 LYS 20 HE3 -0.30 0.00 -0.02 -0.04 2.99 2.64 1qypA17 CYS 21 H -0.02 -0.08 0.10 -0.55 8.50 7.95 1qypA17 CYS 21 HA -0.02 0.28 0.77 -0.75 4.58 4.86 1qypA17 CYS 21 HB2 0.02 0.10 0.09 -0.04 2.97 3.14 1qypA17 CYS 21 HB3 0.02 -0.00 0.05 -0.04 2.97 2.99 1qypA17 GLY 22 H -0.03 0.14 0.06 -0.55 8.43 8.05 1qypA17 GLY 22 HA2 -0.04 0.09 0.35 -0.51 4.01 3.90 1qypA17 GLY 22 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 1qypA17 ASN 23 H 0.01 -0.17 0.00 -0.55 8.53 7.84 1qypA17 ASN 23 HA 0.02 0.15 0.34 -0.75 4.76 4.52 1qypA17 ASN 23 HB2 0.07 -0.04 0.09 -0.04 2.88 2.96 1qypA17 ASN 23 HB3 0.08 -0.04 0.08 -0.04 2.79 2.87 1qypA17 ASN 23 HD21 0.13 -0.03 0.13 -0.04 7.03 7.22 1qypA17 ASN 23 HD22 0.05 0.06 0.01 -0.04 7.74 7.82 1qypA17 ASP 24 H 0.03 0.10 0.19 -0.55 8.40 8.16 1qypA17 ASP 24 HA 0.00 0.19 0.90 -0.75 4.63 4.97 1qypA17 ASP 24 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 1qypA17 ASP 24 HB3 0.00 0.04 -0.01 -0.04 2.70 2.69 1qypA17 THR 25 H 0.05 -0.06 0.08 -0.55 8.28 7.81 1qypA17 THR 25 HA 0.02 -0.00 0.95 -0.75 4.39 4.60 1qypA17 THR 25 HB -0.01 -0.08 -0.01 -0.04 4.32 4.18 1qypA17 THR 25 HG23 -0.03 0.06 0.01 -0.04 1.22 1.22 1qypA17 ALA 26 H 0.03 0.59 0.29 -0.55 8.40 8.77 1qypA17 ALA 26 HA 0.05 -0.02 0.64 -0.75 4.34 4.26 1qypA17 ALA 26 HB3 0.32 -0.01 -0.69 -0.04 1.41 0.98 1qypA17 TYR 27 H 0.30 1.01 0.30 -0.55 8.29 9.35 1qypA17 TYR 27 HA 0.28 0.07 0.60 -0.75 4.56 4.75 1qypA17 TYR 27 HB2 0.34 -0.11 0.09 -0.04 3.06 3.34 1qypA17 TYR 27 HB3 0.11 0.07 0.01 -0.04 2.98 3.14 1qypA17 TYR 27 HD2 0.09 0.10 -0.06 -0.04 7.15 7.23 1qypA17 TYR 27 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 1qypA17 TRP 28 H 0.10 0.47 0.26 -0.55 7.97 8.24 1qypA17 TRP 28 HA 0.04 0.37 0.95 -0.75 4.62 5.23 1qypA17 TRP 28 HB2 0.33 -0.04 -0.08 -0.04 3.23 3.40 1qypA17 TRP 28 HB3 0.36 0.01 -0.32 -0.04 3.23 3.24 1qypA17 TRP 28 HD1 0.13 -0.21 -0.04 -0.04 7.22 7.06 1qypA17 TRP 28 HE1 0.09 0.04 -0.69 -0.04 10.20 9.60 1qypA17 TRP 28 HE3 0.10 -0.02 -0.39 -0.04 7.59 7.24 1qypA17 TRP 28 HZ2 0.08 -0.02 -0.04 -0.04 7.44 7.41 1qypA17 TRP 28 HZ3 0.08 -0.05 -0.08 -0.04 7.13 7.04 1qypA17 TRP 28 HH2 0.07 -0.02 -0.02 -0.04 7.19 7.18 1qypA17 TRP 29 H -0.45 0.45 0.29 -0.55 7.97 7.72 1qypA17 TRP 29 HA -0.11 0.11 0.59 -0.75 4.62 4.46 1qypA17 TRP 29 HB2 -0.14 -0.01 0.13 -0.04 3.23 3.17 1qypA17 TRP 29 HB3 -0.25 0.13 -0.22 -0.04 3.23 2.86 1qypA17 TRP 29 HD1 -0.12 0.16 -0.26 -0.04 7.22 6.96 1qypA17 TRP 29 HE1 -0.35 -0.01 -0.13 -0.04 10.20 9.67 1qypA17 TRP 29 HE3 -0.04 -0.14 -0.49 -0.04 7.59 6.88 1qypA17 TRP 29 HZ2 -0.07 0.00 -0.16 -0.04 7.44 7.17 1qypA17 TRP 29 HZ3 0.08 -0.16 -0.31 -0.04 7.13 6.69 1qypA17 TRP 29 HH2 -0.05 -0.01 -0.33 -0.04 7.19 6.75 1qypA17 GLU 30 H 0.21 0.17 0.17 -0.55 8.60 8.60 1qypA17 GLU 30 HA -0.01 0.17 0.77 -0.75 4.29 4.46 1qypA17 GLU 30 HB2 0.07 0.00 -0.13 -0.04 2.09 1.99 1qypA17 GLU 30 HB3 0.12 0.02 -0.09 -0.04 1.99 2.00 1qypA17 GLU 30 HG2 0.13 0.04 0.03 -0.04 2.34 2.49 1qypA17 GLU 30 HG3 0.12 -0.03 0.13 -0.04 2.34 2.53 1qypA17 MET 31 H 0.11 0.35 0.04 -0.55 8.47 8.42 1qypA17 MET 31 HA 0.06 0.18 0.88 -0.75 4.52 4.88 1qypA17 MET 31 HB2 0.26 0.14 0.30 -0.04 2.15 2.82 1qypA17 MET 31 HB3 -0.01 -0.05 0.09 -0.04 2.03 2.02 1qypA17 MET 31 HG2 -0.11 0.00 -0.31 -0.04 2.63 2.17 1qypA17 MET 31 HG3 -1.47 0.01 -0.03 -0.04 2.56 1.02 1qypA17 MET 31 HE3 -0.47 -0.00 -0.04 -0.04 2.10 1.55 1qypA17 GLN 32 H 0.04 0.24 -0.01 -0.55 8.47 8.20 1qypA17 GLN 32 HA 0.04 0.07 0.60 -0.75 4.36 4.31 1qypA17 GLN 32 HB2 0.03 0.06 0.15 -0.04 2.15 2.34 1qypA17 GLN 32 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1qypA17 GLN 32 HG2 0.03 0.01 0.10 -0.04 2.40 2.51 1qypA17 GLN 32 HG3 0.02 0.00 0.17 -0.04 2.39 2.54 1qypA17 GLN 32 HE21 0.01 -0.01 0.07 -0.04 6.97 6.99 1qypA17 GLN 32 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1qypA17 THR 33 H 0.04 0.36 -0.01 -0.55 8.28 8.12 1qypA17 THR 33 HA 0.01 0.13 0.55 -0.75 4.39 4.33 1qypA17 THR 33 HB 0.02 0.04 -0.01 -0.04 4.32 4.32 1qypA17 THR 33 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 1qypA17 ARG 34 H 0.01 0.02 0.10 -0.55 8.46 8.05 1qypA17 ARG 34 HA 0.01 0.24 0.73 -0.75 4.34 4.56 1qypA17 ARG 34 HB2 0.01 -0.07 0.20 -0.04 1.90 2.00 1qypA17 ARG 34 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 1qypA17 ARG 34 HG2 0.01 0.07 -0.13 -0.04 1.67 1.58 1qypA17 ARG 34 HG3 0.01 0.01 0.00 -0.04 1.67 1.64 1qypA17 ARG 34 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 1qypA17 ARG 34 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1qypA17 ALA 35 H 0.01 0.10 0.08 -0.55 8.40 8.05 1qypA17 ALA 35 HA 0.02 0.26 0.70 -0.75 4.34 4.56 1qypA17 ALA 35 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 1qypA17 GLY 36 H 0.02 -0.02 -0.14 -0.55 8.43 7.75 1qypA17 GLY 36 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1qypA17 GLY 36 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 1qypA17 ASP 37 H 0.04 0.01 -0.13 -0.55 8.40 7.76 1qypA17 ASP 37 HA 0.01 0.16 0.46 -0.75 4.63 4.51 1qypA17 ASP 37 HB2 0.02 0.19 -0.11 -0.04 2.71 2.76 1qypA17 ASP 37 HB3 0.03 -0.11 -0.12 -0.04 2.70 2.46 1qypA17 GLU 38 H 0.05 0.04 0.15 -0.55 8.60 8.29 1qypA17 GLU 38 HA 0.05 0.23 0.84 -0.75 4.29 4.65 1qypA17 GLU 38 HB2 0.05 -0.04 0.02 -0.04 2.09 2.08 1qypA17 GLU 38 HB3 0.08 0.02 0.04 -0.04 1.99 2.09 1qypA17 GLU 38 HG2 -0.02 -0.21 -0.66 -0.04 2.34 1.41 1qypA17 GLU 38 HG3 -0.11 -0.02 -0.12 -0.04 2.34 2.05 1qypA17 PRO 39 HA 0.05 0.13 0.32 -0.51 4.44 4.43 1qypA17 PRO 39 HB2 0.04 0.04 0.03 -0.04 2.28 2.35 1qypA17 PRO 39 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1qypA17 PRO 39 HG2 0.07 0.03 0.00 -0.04 2.03 2.10 1qypA17 PRO 39 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1qypA17 PRO 39 HD2 0.13 0.09 0.14 -0.04 3.68 4.00 1qypA17 PRO 39 HD3 0.07 0.21 0.17 -0.04 3.65 4.06 1qypA17 SER 40 H 0.04 0.11 0.11 -0.55 8.46 8.18 1qypA17 SER 40 HA 0.07 0.28 0.32 -0.75 4.49 4.39 1qypA17 SER 40 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 1qypA17 SER 40 HB3 0.03 -0.01 0.18 -0.04 3.93 4.09 1qypA17 THR 41 H 0.13 0.32 0.43 -0.55 8.28 8.62 1qypA17 THR 41 HA -0.02 0.03 0.81 -0.75 4.39 4.46 1qypA17 THR 41 HB 0.20 0.02 0.19 -0.04 4.32 4.68 1qypA17 THR 41 HG23 -0.44 -0.03 -0.12 -0.04 1.22 0.59 1qypA17 ILE 42 H -0.19 0.04 0.23 -0.55 8.25 7.78 1qypA17 ILE 42 HA -0.24 0.31 0.86 -0.75 4.18 4.36 1qypA17 ILE 42 HB -0.34 -0.15 0.21 -0.04 1.89 1.57 1qypA17 ILE 42 HG12 -0.05 -0.05 -0.09 -0.04 1.49 1.26 1qypA17 ILE 42 HG13 -0.02 0.02 -0.03 -0.04 1.21 1.13 1qypA17 ILE 42 HG23 -0.60 0.02 -0.23 -0.04 0.93 0.08 1qypA17 ILE 42 HD13 0.15 0.05 -0.44 -0.04 0.88 0.60 1qypA17 PHE 43 H -0.82 0.41 0.32 -0.55 8.34 7.70 1qypA17 PHE 43 HA -0.88 0.25 0.90 -0.75 4.62 4.14 1qypA17 PHE 43 HB2 -1.80 -0.05 0.08 -0.04 3.15 1.34 1qypA17 PHE 43 HB3 -0.63 0.03 -0.04 -0.04 3.06 2.38 1qypA17 PHE 43 HD2 -0.28 0.05 -0.06 -0.04 7.28 6.95 1qypA17 PHE 43 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.28 1qypA17 PHE 43 HZ -0.03 -0.03 -0.04 -0.04 7.32 7.18 1qypA17 TYR 44 H -1.23 0.27 0.08 -0.55 8.29 6.86 1qypA17 TYR 44 HA -0.50 0.49 1.00 -0.75 4.56 4.79 1qypA17 TYR 44 HB2 -2.40 -0.11 0.04 -0.04 3.06 0.55 1qypA17 TYR 44 HB3 -0.66 0.00 -0.16 -0.04 2.98 2.12 1qypA17 TYR 44 HD2 0.05 0.12 -0.14 -0.04 7.15 7.14 1qypA17 TYR 44 HE2 0.03 -0.01 -0.14 -0.04 6.85 6.69 1qypA17 LYS 45 H 0.43 0.60 0.11 -0.55 8.42 9.00 1qypA17 LYS 45 HA 0.12 0.43 0.98 -0.75 4.32 5.10 1qypA17 LYS 45 HB2 0.71 -0.00 0.04 -0.04 1.87 2.58 1qypA17 LYS 45 HB3 0.52 0.01 0.03 -0.04 1.79 2.31 1qypA17 LYS 45 HG2 0.26 0.05 -0.25 -0.04 1.46 1.48 1qypA17 LYS 45 HG3 0.49 -0.05 -0.21 -0.04 1.46 1.64 1qypA17 LYS 45 HD2 -0.24 -0.02 -0.12 -0.04 1.69 1.27 1qypA17 LYS 45 HD3 -0.07 0.02 -0.09 -0.04 1.68 1.50 1qypA17 LYS 45 HE2 0.03 0.04 -0.10 -0.04 2.99 2.92 1qypA17 LYS 45 HE3 0.11 -0.01 -0.12 -0.04 2.99 2.93 1qypA17 CYS 46 H 0.58 0.65 0.31 -0.55 8.50 9.49 1qypA17 CYS 46 HA 0.38 0.27 0.62 -0.75 4.58 5.10 1qypA17 CYS 46 HB2 0.52 0.10 0.11 -0.04 2.97 3.67 1qypA17 CYS 46 HB3 0.57 -0.11 0.34 -0.04 2.97 3.73 1qypA17 THR 47 H 0.07 0.52 0.10 -0.55 8.28 8.42 1qypA17 THR 47 HA 0.27 0.19 0.54 -0.75 4.39 4.64 1qypA17 THR 47 HB -0.09 0.06 0.14 -0.04 4.32 4.39 1qypA17 THR 47 HG23 -0.72 0.02 -0.19 -0.04 1.22 0.29 1qypA17 LYS 48 H 0.19 0.10 -0.64 -0.55 8.42 7.52 1qypA17 LYS 48 HA 0.09 0.25 0.73 -0.75 4.32 4.64 1qypA17 LYS 48 HB2 0.08 0.06 -0.24 -0.04 1.87 1.73 1qypA17 LYS 48 HB3 0.10 -0.28 0.11 -0.04 1.79 1.68 1qypA17 LYS 48 HG2 0.05 -0.04 -0.05 -0.04 1.46 1.38 1qypA17 LYS 48 HG3 0.06 0.08 -0.08 -0.04 1.46 1.48 1qypA17 LYS 48 HD2 0.04 0.07 0.03 -0.04 1.69 1.79 1qypA17 LYS 48 HD3 0.04 -0.08 -0.00 -0.04 1.68 1.60 1qypA17 LYS 48 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 1qypA17 LYS 48 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1qypA17 CYS 49 H 0.14 -0.00 0.13 -0.55 8.50 8.22 1qypA17 CYS 49 HA 0.09 0.24 0.63 -0.75 4.58 4.79 1qypA17 CYS 49 HB2 0.07 0.11 0.07 -0.04 2.97 3.18 1qypA17 CYS 49 HB3 0.07 -0.01 0.08 -0.04 2.97 3.07 1qypA17 GLY 50 H 0.22 -0.14 -0.12 -0.55 8.43 7.84 1qypA17 GLY 50 HA2 0.24 0.16 0.25 -0.51 4.01 4.15 1qypA17 GLY 50 HA3 0.16 0.17 0.56 -0.51 4.01 4.40 1qypA17 HIS 51 H 0.42 -0.10 0.12 -0.55 8.41 8.30 1qypA17 HIS 51 HA 0.26 0.22 0.69 -0.75 4.63 5.05 1qypA17 HIS 51 HB2 0.20 -0.03 0.03 -0.04 3.26 3.42 1qypA17 HIS 51 HB3 0.44 -0.11 0.16 -0.04 3.20 3.64 1qypA17 HIS 51 HD2 -0.26 -0.15 -0.02 -0.04 6.97 6.50 1qypA17 HIS 51 HE1 0.17 0.07 -0.03 -0.04 7.75 7.92 1qypA17 THR 52 H 0.24 0.21 0.15 -0.55 8.28 8.34 1qypA17 THR 52 HA -0.17 0.50 1.02 -0.75 4.39 4.98 1qypA17 THR 52 HB 0.20 -0.01 0.10 -0.04 4.32 4.57 1qypA17 THR 52 HG23 0.32 -0.00 -0.22 -0.04 1.22 1.27 1qypA17 TRP 53 H -0.92 0.33 0.19 -0.55 7.97 7.02 1qypA17 TRP 53 HA -0.11 0.22 0.89 -0.75 4.62 4.87 1qypA17 TRP 53 HB2 -0.09 -0.05 0.22 -0.04 3.23 3.27 1qypA17 TRP 53 HB3 -0.21 -0.01 -0.05 -0.04 3.23 2.92 1qypA17 TRP 53 HD1 0.01 0.26 -0.05 -0.04 7.22 7.40 1qypA17 TRP 53 HE1 0.25 0.01 -0.10 -0.04 10.20 10.31 1qypA17 TRP 53 HE3 -0.64 -0.21 -0.37 -0.04 7.59 6.33 1qypA17 TRP 53 HZ2 0.01 -0.00 -0.18 -0.04 7.44 7.22 1qypA17 TRP 53 HZ3 0.10 -0.14 0.01 -0.04 7.13 7.05 1qypA17 TRP 53 HH2 0.10 -0.09 -0.23 -0.04 7.19 6.93 1qypA17 ARG 54 H 0.15 0.21 0.18 -0.55 8.46 8.46 1qypA17 ARG 54 HA -0.86 0.27 0.95 -0.75 4.34 3.94 1qypA17 ARG 54 HB2 -0.44 -0.07 -0.07 -0.04 1.90 1.28 1qypA17 ARG 54 HB3 -0.85 0.05 -0.16 -0.04 1.80 0.79 1qypA17 ARG 54 HG2 -0.03 0.01 0.10 -0.04 1.67 1.70 1qypA17 ARG 54 HG3 -0.15 0.04 -0.10 -0.04 1.67 1.42 1qypA17 ARG 54 HD2 -0.12 0.04 -0.08 -0.04 3.22 3.02 1qypA17 ARG 54 HD3 -0.10 -0.13 -0.16 -0.04 3.22 2.79 1qypA17 SER 55 H -0.45 0.33 0.23 -0.55 8.46 8.01 1qypA17 SER 55 HA 0.15 0.17 0.67 -0.75 4.49 4.73 1qypA17 SER 55 HB2 -0.12 -0.21 0.18 -0.04 3.95 3.76 1qypA17 SER 55 HB3 0.13 0.04 0.03 -0.04 3.93 4.09 1qypA17 TYR 56 H -0.07 -0.04 0.14 -0.55 8.29 7.77 1qypA17 TYR 56 HA -0.07 0.00 0.31 -0.75 4.56 4.05 1qypA17 TYR 56 HB2 -0.09 -0.06 -0.17 -0.04 3.06 2.69 1qypA17 TYR 56 HB3 -0.04 0.30 -0.19 -0.04 2.98 3.01 1qypA17 TYR 56 HD2 -0.03 0.01 0.04 -0.04 7.15 7.13 1qypA17 TYR 56 HE2 -0.01 0.01 0.00 -0.04 6.85 6.81 1qypA17 GLU 57 H -0.10 0.02 -0.13 -0.55 8.60 7.84 1qypA17 GLU 57 HA -0.14 0.24 0.41 -0.75 4.29 4.05 1qypA17 GLU 57 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.98 1qypA17 GLU 57 HB3 -0.07 0.03 0.03 -0.04 1.99 1.95 1qypA17 GLU 57 HG2 -0.01 0.15 -0.26 -0.04 2.34 2.18 1qypA17 GLU 57 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16