============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 11 1.040 32.098 14.643 8.291 -99.200 -91.000 TRP6 11 1.020 34.408 15.092 8.133 -99.200 -91.000 HIS 12 0.900 27.871 9.269 11.025 -99.200 -91.000 PHE 24 1.000 17.361 5.315 -13.562 -99.200 -91.000 TYR 25 0.840 25.300 5.798 -16.576 -99.200 -91.000 TYR 35 0.840 22.649 12.902 -3.894 -99.200 -91.000 TYR 51 0.840 14.677 9.874 -13.342 -99.200 -91.000 PHE 58 1.000 8.416 16.507 -9.219 -99.200 -91.000 PHE 60 1.000 3.606 14.115 -9.304 -99.200 -91.000 HIS 67 0.900 -11.303 8.231 -12.095 -99.200 -91.000 HIS 68 0.900 -2.302 8.681 -12.379 -99.200 -91.000 HIS 69 0.900 -7.363 14.305 -8.320 -99.200 -91.000 HIS 70 0.900 -0.029 16.029 -12.335 -99.200 -91.000 HIS 71 0.900 -6.461 19.619 -18.870 -99.200 -91.000 HIS 72 0.900 -0.900 21.650 -14.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA5 MET 1 HA 0.00 -0.05 0.20 -0.75 4.52 3.92 2dsmA5 MET 1 HB2 0.00 -0.01 0.06 -0.04 2.15 2.15 2dsmA5 MET 1 HB3 0.00 -0.05 0.10 -0.04 2.03 2.04 2dsmA5 MET 1 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 2dsmA5 MET 1 HG3 -0.00 0.01 -0.28 -0.04 2.56 2.24 2dsmA5 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2dsmA5 VAL 2 H -0.00 0.20 0.12 -0.55 8.24 8.01 2dsmA5 VAL 2 HA -0.00 0.12 0.96 -0.75 4.13 4.46 2dsmA5 VAL 2 HB -0.00 -0.04 0.02 -0.04 2.12 2.06 2dsmA5 VAL 2 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2dsmA5 VAL 2 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 2dsmA5 GLU 3 H -0.00 0.05 0.11 -0.55 8.60 8.21 2dsmA5 GLU 3 HA -0.01 -0.07 0.39 -0.75 4.29 3.85 2dsmA5 GLU 3 HB2 -0.01 -0.08 -0.14 -0.04 2.09 1.82 2dsmA5 GLU 3 HB3 -0.01 0.26 0.07 -0.04 1.99 2.28 2dsmA5 GLU 3 HG2 -0.01 0.27 0.06 -0.04 2.34 2.62 2dsmA5 GLU 3 HG3 -0.01 -0.11 0.13 -0.04 2.34 2.31 2dsmA5 ASN 4 H -0.01 0.03 0.15 -0.55 8.53 8.15 2dsmA5 ASN 4 HA -0.00 0.22 0.67 -0.75 4.76 4.89 2dsmA5 ASN 4 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.89 2dsmA5 ASN 4 HB3 -0.00 0.04 0.01 -0.04 2.79 2.80 2dsmA5 ASN 4 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 2dsmA5 ASN 4 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2dsmA5 PRO 5 HA -0.00 0.17 0.31 -0.51 4.44 4.41 2dsmA5 PRO 5 HB2 0.01 -0.00 0.19 -0.04 2.28 2.43 2dsmA5 PRO 5 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2dsmA5 PRO 5 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 2dsmA5 PRO 5 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2dsmA5 PRO 5 HD2 0.00 0.03 0.09 -0.04 3.68 3.76 2dsmA5 PRO 5 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 2dsmA5 MET 6 H -0.01 0.48 -0.18 -0.55 8.47 8.21 2dsmA5 MET 6 HA -0.02 0.05 0.63 -0.75 4.52 4.43 2dsmA5 MET 6 HB2 -0.03 0.08 0.13 -0.04 2.15 2.30 2dsmA5 MET 6 HB3 -0.04 -0.15 0.02 -0.04 2.03 1.82 2dsmA5 MET 6 HG2 -0.02 -0.00 0.02 -0.04 2.63 2.58 2dsmA5 MET 6 HG3 -0.02 0.01 0.03 -0.04 2.56 2.54 2dsmA5 MET 6 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2dsmA5 VAL 7 H -0.03 0.13 0.18 -0.55 8.24 7.98 2dsmA5 VAL 7 HA -0.02 0.24 0.83 -0.75 4.13 4.43 2dsmA5 VAL 7 HB 0.03 0.22 0.19 -0.04 2.12 2.51 2dsmA5 VAL 7 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 2dsmA5 VAL 7 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 2dsmA5 ILE 8 H -0.07 -0.01 -0.12 -0.55 8.25 7.50 2dsmA5 ILE 8 HA -0.16 0.36 0.37 -0.75 4.18 4.00 2dsmA5 ILE 8 HB -0.09 -0.00 0.10 -0.04 1.89 1.85 2dsmA5 ILE 8 HG12 -0.17 -0.06 0.00 -0.04 1.49 1.22 2dsmA5 ILE 8 HG13 -0.11 0.06 0.11 -0.04 1.21 1.23 2dsmA5 ILE 8 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.68 2dsmA5 ILE 8 HD13 -0.07 -0.00 0.01 -0.04 0.88 0.78 2dsmA5 ASN 9 H -0.08 0.06 -0.51 -0.55 8.53 7.45 2dsmA5 ASN 9 HA -0.16 -0.02 0.50 -0.75 4.76 4.32 2dsmA5 ASN 9 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.77 2dsmA5 ASN 9 HB3 -0.05 0.10 0.00 -0.04 2.79 2.81 2dsmA5 ASN 9 HD21 -0.08 -0.02 -0.01 -0.04 7.03 6.88 2dsmA5 ASN 9 HD22 -0.06 -0.00 -0.03 -0.04 7.74 7.61 2dsmA5 ASN 10 H -0.30 0.12 0.17 -0.55 8.53 7.98 2dsmA5 ASN 10 HA -0.24 0.01 0.28 -0.75 4.76 4.05 2dsmA5 ASN 10 HB2 -0.00 -0.04 -0.15 -0.04 2.88 2.64 2dsmA5 ASN 10 HB3 0.06 0.28 0.15 -0.04 2.79 3.24 2dsmA5 ASN 10 HD21 0.29 -0.01 0.05 -0.04 7.03 7.32 2dsmA5 ASN 10 HD22 0.35 0.11 0.08 -0.04 7.74 8.25 2dsmA5 TRP 11 H -0.32 0.43 -0.26 -0.55 7.97 7.26 2dsmA5 TRP 11 HA -0.08 0.00 0.34 -0.75 4.62 4.14 2dsmA5 TRP 11 HB2 0.06 0.18 -0.15 -0.04 3.23 3.27 2dsmA5 TRP 11 HB3 0.12 -0.03 -0.08 -0.04 3.23 3.20 2dsmA5 TRP 11 HD1 0.02 0.01 0.00 -0.04 7.22 7.21 2dsmA5 TRP 11 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.16 2dsmA5 TRP 11 HE3 0.02 0.17 -0.31 -0.04 7.59 7.43 2dsmA5 TRP 11 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 2dsmA5 TRP 11 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 2dsmA5 TRP 11 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 2dsmA5 HIS 12 H 0.34 0.47 -0.02 -0.55 8.41 8.66 2dsmA5 HIS 12 HA 0.09 0.21 0.61 -0.75 4.63 4.78 2dsmA5 HIS 12 HB2 0.10 -0.03 0.11 -0.04 3.26 3.40 2dsmA5 HIS 12 HB3 0.06 -0.00 0.06 -0.04 3.20 3.27 2dsmA5 HIS 12 HD2 0.15 -0.09 -0.23 -0.04 6.97 6.75 2dsmA5 HIS 12 HE1 0.05 -0.04 0.00 -0.04 7.75 7.72 2dsmA5 ASP 13 H 0.23 0.23 0.01 -0.55 8.40 8.32 2dsmA5 ASP 13 HA 0.10 0.14 0.56 -0.75 4.63 4.68 2dsmA5 ASP 13 HB2 0.06 -0.02 0.11 -0.04 2.71 2.82 2dsmA5 ASP 13 HB3 0.08 0.15 -0.02 -0.04 2.70 2.87 2dsmA5 LYS 14 H 0.13 0.25 0.05 -0.55 8.42 8.29 2dsmA5 LYS 14 HA 0.11 0.01 0.43 -0.75 4.32 4.12 2dsmA5 LYS 14 HB2 0.05 0.22 0.13 -0.04 1.87 2.23 2dsmA5 LYS 14 HB3 0.05 -0.03 0.05 -0.04 1.79 1.83 2dsmA5 LYS 14 HG2 0.05 -0.03 -0.17 -0.04 1.46 1.27 2dsmA5 LYS 14 HG3 0.04 0.01 -0.04 -0.04 1.46 1.42 2dsmA5 LYS 14 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 2dsmA5 LYS 14 HD3 0.07 -0.00 0.08 -0.04 1.68 1.79 2dsmA5 LYS 14 HE2 0.04 0.02 0.00 -0.04 2.99 3.00 2dsmA5 LYS 14 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2dsmA5 LEU 15 H 0.06 0.73 0.25 -0.55 8.37 8.87 2dsmA5 LEU 15 HA -0.02 0.18 0.92 -0.75 4.35 4.68 2dsmA5 LEU 15 HB2 -0.01 0.01 -0.00 -0.04 1.64 1.60 2dsmA5 LEU 15 HB3 -0.04 0.02 -0.00 -0.04 1.64 1.57 2dsmA5 LEU 15 HG -0.01 0.08 -0.12 -0.04 1.64 1.55 2dsmA5 LEU 15 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 2dsmA5 LEU 15 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 2dsmA5 THR 16 H -0.12 0.16 0.11 -0.55 8.28 7.88 2dsmA5 THR 16 HA -0.04 0.14 0.89 -0.75 4.39 4.63 2dsmA5 THR 16 HB -0.09 0.07 0.02 -0.04 4.32 4.28 2dsmA5 THR 16 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.06 2dsmA5 GLU 17 H -0.11 0.26 0.16 -0.55 8.60 8.36 2dsmA5 GLU 17 HA -0.06 0.20 0.83 -0.75 4.29 4.50 2dsmA5 GLU 17 HB2 -0.04 0.01 -0.32 -0.04 2.09 1.70 2dsmA5 GLU 17 HB3 -0.05 0.04 -0.07 -0.04 1.99 1.87 2dsmA5 GLU 17 HG2 -0.04 0.03 0.00 -0.04 2.34 2.30 2dsmA5 GLU 17 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 2dsmA5 THR 18 H -0.05 0.17 0.03 -0.55 8.28 7.88 2dsmA5 THR 18 HA -0.04 0.03 0.38 -0.75 4.39 4.00 2dsmA5 THR 18 HB -0.06 0.22 0.20 -0.04 4.32 4.63 2dsmA5 THR 18 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.09 2dsmA5 ASP 19 H -0.08 0.63 -0.25 -0.55 8.40 8.15 2dsmA5 ASP 19 HA -0.04 0.11 0.57 -0.75 4.63 4.52 2dsmA5 ASP 19 HB2 -0.06 0.01 0.10 -0.04 2.71 2.72 2dsmA5 ASP 19 HB3 -0.07 -0.02 0.13 -0.04 2.70 2.70 2dsmA5 VAL 20 H -0.04 0.48 0.22 -0.55 8.24 8.35 2dsmA5 VAL 20 HA -0.06 0.17 0.80 -0.75 4.13 4.29 2dsmA5 VAL 20 HB -0.05 0.02 -0.03 -0.04 2.12 2.02 2dsmA5 VAL 20 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.75 2dsmA5 VAL 20 HG23 -0.05 -0.01 -0.34 -0.04 0.95 0.51 2dsmA5 GLN 21 H -0.08 0.27 0.12 -0.55 8.47 8.24 2dsmA5 GLN 21 HA -0.07 0.18 0.93 -0.75 4.36 4.64 2dsmA5 GLN 21 HB2 -0.13 0.02 -0.05 -0.04 2.15 1.94 2dsmA5 GLN 21 HB3 -0.08 0.04 -0.18 -0.04 2.02 1.76 2dsmA5 GLN 21 HG2 -0.12 -0.03 0.05 -0.04 2.40 2.26 2dsmA5 GLN 21 HG3 -0.26 0.04 0.00 -0.04 2.39 2.13 2dsmA5 GLN 21 HE21 -0.47 0.08 -0.19 -0.04 6.97 6.35 2dsmA5 GLN 21 HE22 -0.18 -0.02 -0.15 -0.04 7.69 7.30 2dsmA5 ILE 22 H -0.07 0.24 0.15 -0.55 8.25 8.02 2dsmA5 ILE 22 HA -0.07 0.02 0.96 -0.75 4.18 4.33 2dsmA5 ILE 22 HB -0.05 0.07 -0.01 -0.04 1.89 1.86 2dsmA5 ILE 22 HG12 -0.05 -0.07 -0.18 -0.04 1.49 1.14 2dsmA5 ILE 22 HG13 -0.05 -0.00 -0.25 -0.04 1.21 0.87 2dsmA5 ILE 22 HG23 -0.03 0.09 -0.36 -0.04 0.93 0.58 2dsmA5 ILE 22 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.69 2dsmA5 ASP 23 H -0.03 0.38 0.14 -0.55 8.40 8.34 2dsmA5 ASP 23 HA -0.02 0.19 0.34 -0.75 4.63 4.39 2dsmA5 ASP 23 HB2 0.05 -0.18 -0.01 -0.04 2.71 2.52 2dsmA5 ASP 23 HB3 -0.01 0.18 0.06 -0.04 2.70 2.89 2dsmA5 PHE 24 H 0.13 0.35 0.35 -0.55 8.34 8.62 2dsmA5 PHE 24 HA -0.07 0.13 0.43 -0.75 4.62 4.35 2dsmA5 PHE 24 HB2 -0.23 0.15 0.18 -0.04 3.15 3.22 2dsmA5 PHE 24 HB3 -0.13 -0.18 0.17 -0.04 3.06 2.88 2dsmA5 PHE 24 HD2 -0.09 -0.04 -0.08 -0.04 7.28 7.03 2dsmA5 PHE 24 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2dsmA5 PHE 24 HZ 0.04 0.03 -0.00 -0.04 7.32 7.35 2dsmA5 TYR 25 H 0.23 -0.14 -0.17 -0.55 8.29 7.67 2dsmA5 TYR 25 HA -0.00 0.17 0.40 -0.75 4.56 4.38 2dsmA5 TYR 25 HB2 0.08 -0.06 0.12 -0.04 3.06 3.16 2dsmA5 TYR 25 HB3 0.02 -0.17 0.10 -0.04 2.98 2.88 2dsmA5 TYR 25 HD2 0.04 -0.04 -0.11 -0.04 7.15 6.99 2dsmA5 TYR 25 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 2dsmA5 GLY 26 H 0.08 -0.14 -0.16 -0.55 8.43 7.66 2dsmA5 GLY 26 HA2 -0.06 0.10 0.19 -0.51 4.01 3.73 2dsmA5 GLY 26 HA3 -0.12 0.27 0.87 -0.51 4.01 4.53 2dsmA5 ASP 27 H 0.13 -0.19 0.10 -0.55 8.40 7.89 2dsmA5 ASP 27 HA 0.05 0.26 0.92 -0.75 4.63 5.10 2dsmA5 ASP 27 HB2 0.15 0.01 0.03 -0.04 2.71 2.85 2dsmA5 ASP 27 HB3 0.05 -0.11 0.06 -0.04 2.70 2.66 2dsmA5 GLU 28 H -0.00 0.19 0.13 -0.55 8.60 8.37 2dsmA5 GLU 28 HA -0.04 0.05 0.43 -0.75 4.29 3.97 2dsmA5 GLU 28 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 2dsmA5 GLU 28 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 2dsmA5 GLU 28 HG2 -0.05 0.05 -0.24 -0.04 2.34 2.06 2dsmA5 GLU 28 HG3 -0.05 0.02 -0.10 -0.04 2.34 2.17 2dsmA5 VAL 29 H -0.09 0.52 0.39 -0.55 8.24 8.52 2dsmA5 VAL 29 HA -0.06 0.07 0.84 -0.75 4.13 4.23 2dsmA5 VAL 29 HB -0.30 0.06 -0.01 -0.04 2.12 1.83 2dsmA5 VAL 29 HG13 -0.27 0.00 -0.26 -0.04 0.97 0.40 2dsmA5 VAL 29 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.70 2dsmA5 THR 30 H -0.04 0.12 0.14 -0.55 8.28 7.95 2dsmA5 THR 30 HA -0.06 0.25 0.79 -0.75 4.39 4.61 2dsmA5 THR 30 HB -0.06 0.05 0.14 -0.04 4.32 4.42 2dsmA5 THR 30 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.07 2dsmA5 PRO 31 HA 0.07 0.11 0.36 -0.51 4.44 4.47 2dsmA5 PRO 31 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.20 2dsmA5 PRO 31 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2dsmA5 PRO 31 HG2 -0.10 0.05 0.08 -0.04 2.03 2.02 2dsmA5 PRO 31 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 2dsmA5 PRO 31 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2dsmA5 PRO 31 HD3 -0.05 0.19 0.24 -0.04 3.65 3.99 2dsmA5 VAL 32 H -0.01 -0.02 -0.67 -0.55 8.24 7.00 2dsmA5 VAL 32 HA 0.03 0.20 0.67 -0.75 4.13 4.27 2dsmA5 VAL 32 HB 0.00 0.01 0.13 -0.04 2.12 2.22 2dsmA5 VAL 32 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 2dsmA5 VAL 32 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.77 2dsmA5 ASP 33 H 0.05 0.56 -0.21 -0.55 8.40 8.26 2dsmA5 ASP 33 HA 0.04 0.15 0.87 -0.75 4.63 4.93 2dsmA5 ASP 33 HB2 0.04 0.09 0.04 -0.04 2.71 2.84 2dsmA5 ASP 33 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 2dsmA5 ASP 34 H 0.06 0.11 0.15 -0.55 8.40 8.18 2dsmA5 ASP 34 HA 0.06 0.22 0.84 -0.75 4.63 5.00 2dsmA5 ASP 34 HB2 0.03 -0.09 0.17 -0.04 2.71 2.79 2dsmA5 ASP 34 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2dsmA5 TYR 35 H -0.04 0.37 0.21 -0.55 8.29 8.27 2dsmA5 TYR 35 HA 0.01 -0.01 0.88 -0.75 4.56 4.69 2dsmA5 TYR 35 HB2 0.01 0.10 -0.10 -0.04 3.06 3.02 2dsmA5 TYR 35 HB3 0.01 -0.06 -0.32 -0.04 2.98 2.57 2dsmA5 TYR 35 HD2 0.01 0.02 -0.28 -0.04 7.15 6.86 2dsmA5 TYR 35 HE2 0.01 0.04 -0.16 -0.04 6.85 6.70 2dsmA5 VAL 36 H 0.13 0.55 0.25 -0.55 8.24 8.63 2dsmA5 VAL 36 HA -0.16 0.19 0.89 -0.75 4.13 4.30 2dsmA5 VAL 36 HB 0.04 -0.05 0.01 -0.04 2.12 2.07 2dsmA5 VAL 36 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 2dsmA5 VAL 36 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.67 2dsmA5 ILE 37 H -0.04 0.21 0.08 -0.55 8.25 7.96 2dsmA5 ILE 37 HA 0.11 0.28 0.93 -0.75 4.18 4.75 2dsmA5 ILE 37 HB 0.03 0.00 0.01 -0.04 1.89 1.89 2dsmA5 ILE 37 HG12 0.21 -0.03 -0.29 -0.04 1.49 1.34 2dsmA5 ILE 37 HG13 0.27 -0.06 -0.22 -0.04 1.21 1.15 2dsmA5 ILE 37 HG23 0.06 -0.01 -0.66 -0.04 0.93 0.29 2dsmA5 ILE 37 HD13 0.16 0.03 -0.16 -0.04 0.88 0.88 2dsmA5 ASP 38 H 0.10 0.64 0.16 -0.55 8.40 8.75 2dsmA5 ASP 38 HA 0.14 0.16 0.72 -0.75 4.63 4.89 2dsmA5 ASP 38 HB2 0.31 0.04 0.03 -0.04 2.71 3.05 2dsmA5 ASP 38 HB3 0.36 0.03 0.21 -0.04 2.70 3.26 2dsmA5 GLY 39 H 0.04 0.42 -0.01 -0.55 8.43 8.33 2dsmA5 GLY 39 HA2 0.00 0.07 0.36 -0.51 4.01 3.93 2dsmA5 GLY 39 HA3 0.05 0.05 0.13 -0.51 4.01 3.73 2dsmA5 GLY 40 H 0.06 0.21 -0.95 -0.55 8.43 7.21 2dsmA5 GLY 40 HA2 0.04 0.09 0.44 -0.51 4.01 4.08 2dsmA5 GLY 40 HA3 0.04 0.07 0.10 -0.51 4.01 3.72 2dsmA5 GLU 41 H 0.07 0.25 0.06 -0.55 8.60 8.43 2dsmA5 GLU 41 HA 0.05 0.15 0.66 -0.75 4.29 4.40 2dsmA5 GLU 41 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 2dsmA5 GLU 41 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2dsmA5 GLU 41 HG2 0.08 0.01 0.03 -0.04 2.34 2.43 2dsmA5 GLU 41 HG3 0.11 0.03 0.03 -0.04 2.34 2.47 2dsmA5 ILE 42 H 0.04 0.22 0.17 -0.55 8.25 8.14 2dsmA5 ILE 42 HA 0.14 0.11 0.62 -0.75 4.18 4.29 2dsmA5 ILE 42 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2dsmA5 ILE 42 HG12 0.12 -0.00 -0.14 -0.04 1.49 1.43 2dsmA5 ILE 42 HG13 0.05 0.06 -0.05 -0.04 1.21 1.22 2dsmA5 ILE 42 HG23 -0.11 -0.05 -0.31 -0.04 0.93 0.42 2dsmA5 ILE 42 HD13 -0.07 0.03 -0.07 -0.04 0.88 0.72 2dsmA5 ILE 43 H 0.15 0.54 0.20 -0.55 8.25 8.58 2dsmA5 ILE 43 HA 0.06 -0.23 0.75 -0.75 4.18 4.01 2dsmA5 ILE 43 HB 0.03 0.05 0.04 -0.04 1.89 1.97 2dsmA5 ILE 43 HG12 -0.73 0.02 -0.07 -0.04 1.49 0.66 2dsmA5 ILE 43 HG13 -0.27 0.12 -0.47 -0.04 1.21 0.55 2dsmA5 ILE 43 HG23 0.01 0.01 -0.05 -0.04 0.93 0.87 2dsmA5 ILE 43 HD13 -0.02 0.04 -0.05 -0.04 0.88 0.81 2dsmA5 LEU 44 H 0.07 0.00 0.18 -0.55 8.37 8.08 2dsmA5 LEU 44 HA 0.12 0.23 0.69 -0.75 4.35 4.63 2dsmA5 LEU 44 HB2 0.03 0.06 0.15 -0.04 1.64 1.84 2dsmA5 LEU 44 HB3 0.02 -0.13 0.16 -0.04 1.64 1.65 2dsmA5 LEU 44 HG 0.02 -0.12 0.07 -0.04 1.64 1.57 2dsmA5 LEU 44 HD13 0.05 0.07 0.02 -0.04 0.93 1.04 2dsmA5 LEU 44 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 2dsmA5 ARG 45 H 0.07 0.57 0.36 -0.55 8.46 8.90 2dsmA5 ARG 45 HA 0.05 0.05 0.15 -0.75 4.34 3.82 2dsmA5 ARG 45 HB2 0.03 0.12 0.12 -0.04 1.90 2.14 2dsmA5 ARG 45 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 2dsmA5 ARG 45 HG2 0.03 -0.02 -0.11 -0.04 1.67 1.52 2dsmA5 ARG 45 HG3 0.05 -0.02 -0.40 -0.04 1.67 1.26 2dsmA5 ARG 45 HD2 -0.01 0.05 -0.20 -0.04 3.22 3.02 2dsmA5 ARG 45 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.06 2dsmA5 GLU 46 H 0.01 -0.01 -0.56 -0.55 8.60 7.49 2dsmA5 GLU 46 HA -0.01 0.21 0.72 -0.75 4.29 4.46 2dsmA5 GLU 46 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 2dsmA5 GLU 46 HB3 -0.07 -0.14 0.14 -0.04 1.99 1.88 2dsmA5 GLU 46 HG2 -0.06 0.00 -0.22 -0.04 2.34 2.02 2dsmA5 GLU 46 HG3 -0.04 0.06 0.03 -0.04 2.34 2.35 2dsmA5 ASN 47 H -0.03 0.10 0.07 -0.55 8.53 8.12 2dsmA5 ASN 47 HA 0.00 0.14 0.42 -0.75 4.76 4.57 2dsmA5 ASN 47 HB2 0.06 -0.06 0.12 -0.04 2.88 2.95 2dsmA5 ASN 47 HB3 0.11 0.06 0.11 -0.04 2.79 3.03 2dsmA5 ASN 47 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 2dsmA5 ASN 47 HD22 -0.55 0.06 0.01 -0.04 7.74 7.22 2dsmA5 LEU 48 H 0.04 0.35 -0.44 -0.55 8.37 7.77 2dsmA5 LEU 48 HA 0.10 -0.00 0.31 -0.75 4.35 4.01 2dsmA5 LEU 48 HB2 0.06 0.07 -0.28 -0.04 1.64 1.46 2dsmA5 LEU 48 HB3 0.04 0.17 -0.08 -0.04 1.64 1.74 2dsmA5 LEU 48 HG 0.07 -0.01 -0.22 -0.04 1.64 1.44 2dsmA5 LEU 48 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 2dsmA5 LEU 48 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2dsmA5 GLU 49 H 0.03 0.38 -0.40 -0.55 8.60 8.07 2dsmA5 GLU 49 HA 0.03 0.07 0.28 -0.75 4.29 3.91 2dsmA5 GLU 49 HB2 0.01 0.05 0.11 -0.04 2.09 2.23 2dsmA5 GLU 49 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2dsmA5 GLU 49 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2dsmA5 GLU 49 HG3 0.02 0.16 0.13 -0.04 2.34 2.60 2dsmA5 ARG 50 H 0.04 0.17 -0.22 -0.55 8.46 7.90 2dsmA5 ARG 50 HA 0.02 0.11 0.47 -0.75 4.34 4.18 2dsmA5 ARG 50 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 2dsmA5 ARG 50 HB3 0.07 0.06 0.13 -0.04 1.80 2.01 2dsmA5 ARG 50 HG2 0.07 0.00 -0.05 -0.04 1.67 1.65 2dsmA5 ARG 50 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 2dsmA5 ARG 50 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2dsmA5 ARG 50 HD3 0.03 0.02 0.00 -0.04 3.22 3.24 2dsmA5 TYR 51 H 0.12 0.52 -0.09 -0.55 8.29 8.29 2dsmA5 TYR 51 HA -0.11 0.08 0.40 -0.75 4.56 4.18 2dsmA5 TYR 51 HB2 -0.18 -0.00 0.08 -0.04 3.06 2.91 2dsmA5 TYR 51 HB3 -0.09 0.04 0.14 -0.04 2.98 3.02 2dsmA5 TYR 51 HD2 -0.28 0.03 -0.03 -0.04 7.15 6.83 2dsmA5 TYR 51 HE2 -0.23 0.01 0.01 -0.04 6.85 6.60 2dsmA5 LEU 52 H 0.05 0.76 -0.07 -0.55 8.37 8.56 2dsmA5 LEU 52 HA -0.20 -0.19 0.49 -0.75 4.35 3.69 2dsmA5 LEU 52 HB2 0.02 0.14 0.06 -0.04 1.64 1.81 2dsmA5 LEU 52 HB3 0.00 0.01 0.03 -0.04 1.64 1.65 2dsmA5 LEU 52 HG 0.12 0.05 0.04 -0.04 1.64 1.81 2dsmA5 LEU 52 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 2dsmA5 LEU 52 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.88 2dsmA5 ARG 53 H -0.05 0.23 -0.51 -0.55 8.46 7.59 2dsmA5 ARG 53 HA -0.05 0.07 0.54 -0.75 4.34 4.14 2dsmA5 ARG 53 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 2dsmA5 ARG 53 HB3 -0.03 0.09 0.21 -0.04 1.80 2.03 2dsmA5 ARG 53 HG2 -0.03 0.04 -0.27 -0.04 1.67 1.37 2dsmA5 ARG 53 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 2dsmA5 ARG 53 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2dsmA5 ARG 53 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2dsmA5 GLU 54 H -0.11 0.39 -0.09 -0.55 8.60 8.25 2dsmA5 GLU 54 HA -0.08 0.09 0.46 -0.75 4.29 4.01 2dsmA5 GLU 54 HB2 -0.08 0.06 0.17 -0.04 2.09 2.20 2dsmA5 GLU 54 HB3 -0.09 -0.03 -0.03 -0.04 1.99 1.81 2dsmA5 GLU 54 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2dsmA5 GLU 54 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2dsmA5 GLN 55 H -0.35 0.52 -0.03 -0.55 8.47 8.07 2dsmA5 GLN 55 HA -0.24 0.18 0.72 -0.75 4.36 4.26 2dsmA5 GLN 55 HB2 -0.71 -0.01 0.08 -0.04 2.15 1.47 2dsmA5 GLN 55 HB3 -0.97 -0.06 0.20 -0.04 2.02 1.15 2dsmA5 GLN 55 HG2 -0.39 -0.02 0.03 -0.04 2.40 1.98 2dsmA5 GLN 55 HG3 -0.34 -0.34 -0.10 -0.04 2.39 1.57 2dsmA5 GLN 55 HE21 -0.20 0.02 -0.09 -0.04 6.97 6.66 2dsmA5 GLN 55 HE22 -0.11 0.02 0.01 -0.04 7.69 7.57 2dsmA5 LEU 56 H -0.35 0.06 0.14 -0.55 8.37 7.68 2dsmA5 LEU 56 HA -0.18 -0.12 0.34 -0.75 4.35 3.64 2dsmA5 LEU 56 HB2 -0.14 0.23 -0.17 -0.04 1.64 1.52 2dsmA5 LEU 56 HB3 -0.18 0.05 0.23 -0.04 1.64 1.69 2dsmA5 LEU 56 HG -0.02 -0.05 0.10 -0.04 1.64 1.63 2dsmA5 LEU 56 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2dsmA5 LEU 56 HD23 0.00 -0.04 0.03 -0.04 0.89 0.84 2dsmA5 GLY 57 H -0.36 -0.08 -0.21 -0.55 8.43 7.24 2dsmA5 GLY 57 HA2 -0.42 0.25 0.50 -0.51 4.01 3.83 2dsmA5 GLY 57 HA3 -0.28 0.04 0.11 -0.51 4.01 3.37 2dsmA5 PHE 58 H -0.15 -0.11 -0.05 -0.55 8.34 7.47 2dsmA5 PHE 58 HA -0.13 -0.14 -0.06 -0.75 4.62 3.53 2dsmA5 PHE 58 HB2 -0.72 0.21 0.06 -0.04 3.15 2.66 2dsmA5 PHE 58 HB3 -0.24 -0.08 0.11 -0.04 3.06 2.81 2dsmA5 PHE 58 HD2 -0.32 -0.05 -0.12 -0.04 7.28 6.74 2dsmA5 PHE 58 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.28 2dsmA5 PHE 58 HZ 0.03 0.01 -0.07 -0.04 7.32 7.25 2dsmA5 GLU 59 H -0.02 0.11 0.09 -0.55 8.60 8.24 2dsmA5 GLU 59 HA -0.05 0.25 0.75 -0.75 4.29 4.49 2dsmA5 GLU 59 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 2dsmA5 GLU 59 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2dsmA5 GLU 59 HG2 0.03 0.12 -0.09 -0.04 2.34 2.36 2dsmA5 GLU 59 HG3 0.03 -0.26 -0.31 -0.04 2.34 1.76 2dsmA5 PHE 60 H -0.04 0.28 -0.15 -0.55 8.34 7.87 2dsmA5 PHE 60 HA 0.05 0.10 0.80 -0.75 4.62 4.82 2dsmA5 PHE 60 HB2 -0.11 0.02 0.15 -0.04 3.15 3.17 2dsmA5 PHE 60 HB3 -0.05 -0.06 -0.01 -0.04 3.06 2.90 2dsmA5 PHE 60 HD2 -0.06 -0.03 0.02 -0.04 7.28 7.18 2dsmA5 PHE 60 HE2 -0.08 0.02 0.00 -0.04 7.38 7.28 2dsmA5 PHE 60 HZ 0.16 -0.03 -0.04 -0.04 7.32 7.37 2dsmA5 LYS 61 H 0.17 0.24 0.04 -0.55 8.42 8.31 2dsmA5 LYS 61 HA 0.09 0.17 0.97 -0.75 4.32 4.79 2dsmA5 LYS 61 HB2 0.07 -0.00 0.08 -0.04 1.87 1.98 2dsmA5 LYS 61 HB3 0.06 0.08 -0.03 -0.04 1.79 1.87 2dsmA5 LYS 61 HG2 0.06 0.05 -0.15 -0.04 1.46 1.37 2dsmA5 LYS 61 HG3 0.06 -0.11 -0.58 -0.04 1.46 0.78 2dsmA5 LYS 61 HD2 0.04 0.01 -0.07 -0.04 1.69 1.64 2dsmA5 LYS 61 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 2dsmA5 LYS 61 HE2 0.04 0.01 -0.08 -0.04 2.99 2.92 2dsmA5 LYS 61 HE3 0.04 -0.05 -0.11 -0.04 2.99 2.82 2dsmA5 ASN 62 H 0.09 0.18 0.07 -0.55 8.53 8.33 2dsmA5 ASN 62 HA 0.11 0.07 0.42 -0.75 4.76 4.60 2dsmA5 ASN 62 HB2 0.16 0.04 0.03 -0.04 2.88 3.07 2dsmA5 ASN 62 HB3 0.13 0.06 -0.02 -0.04 2.79 2.92 2dsmA5 ASN 62 HD21 0.16 -0.01 0.01 -0.04 7.03 7.16 2dsmA5 ASN 62 HD22 0.10 0.04 0.05 -0.04 7.74 7.89 2dsmA5 ALA 63 H 0.08 0.09 0.17 -0.55 8.40 8.19 2dsmA5 ALA 63 HA 0.05 0.14 0.44 -0.75 4.34 4.22 2dsmA5 ALA 63 HB3 0.05 -0.02 0.13 -0.04 1.41 1.54 2dsmA5 GLN 64 H 0.05 -0.20 0.07 -0.55 8.47 7.84 2dsmA5 GLN 64 HA 0.03 0.15 0.30 -0.75 4.36 4.08 2dsmA5 GLN 64 HB2 0.02 0.24 -0.28 -0.04 2.15 2.09 2dsmA5 GLN 64 HB3 0.02 -0.06 -0.11 -0.04 2.02 1.82 2dsmA5 GLN 64 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 2dsmA5 GLN 64 HG3 0.00 -0.05 0.16 -0.04 2.39 2.46 2dsmA5 GLN 64 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2dsmA5 GLN 64 HE22 0.00 -0.05 0.03 -0.04 7.69 7.64 2dsmA5 LEU 65 H 0.03 -0.12 0.13 -0.55 8.37 7.86 2dsmA5 LEU 65 HA -0.06 0.24 0.80 -0.75 4.35 4.57 2dsmA5 LEU 65 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 2dsmA5 LEU 65 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 2dsmA5 LEU 65 HG 0.04 -0.14 -0.04 -0.04 1.64 1.45 2dsmA5 LEU 65 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 2dsmA5 LEU 65 HD23 0.01 0.06 -0.10 -0.04 0.89 0.82 2dsmA5 GLU 66 H -0.24 0.19 0.14 -0.55 8.60 8.15 2dsmA5 GLU 66 HA -0.28 0.20 0.66 -0.75 4.29 4.11 2dsmA5 GLU 66 HB2 -0.23 0.03 0.17 -0.04 2.09 2.02 2dsmA5 GLU 66 HB3 -0.18 0.04 0.06 -0.04 1.99 1.88 2dsmA5 GLU 66 HG2 -0.35 -0.05 0.07 -0.04 2.34 1.97 2dsmA5 GLU 66 HG3 -0.46 0.02 -0.16 -0.04 2.34 1.69 2dsmA5 HIS 67 H -0.20 -0.04 -0.42 -0.55 8.41 7.21 2dsmA5 HIS 67 HA -0.15 0.20 0.83 -0.75 4.63 4.75 2dsmA5 HIS 67 HB2 -0.13 -0.06 0.13 -0.04 3.26 3.16 2dsmA5 HIS 67 HB3 -0.17 0.07 -0.00 -0.04 3.20 3.06 2dsmA5 HIS 67 HD2 -0.08 0.08 -0.04 -0.04 6.97 6.90 2dsmA5 HIS 67 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 2dsmA5 HIS 68 H -0.09 0.29 0.03 -0.55 8.41 8.09 2dsmA5 HIS 68 HA -0.09 0.06 0.54 -0.75 4.63 4.39 2dsmA5 HIS 68 HB2 -0.02 0.04 0.10 -0.04 3.26 3.34 2dsmA5 HIS 68 HB3 -0.01 0.01 -0.09 -0.04 3.20 3.08 2dsmA5 HIS 68 HD2 -0.02 -0.03 -0.19 -0.04 6.97 6.70 2dsmA5 HIS 68 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2dsmA5 HIS 69 H 0.05 0.15 0.07 -0.55 8.41 8.14 2dsmA5 HIS 69 HA -0.01 0.14 0.56 -0.75 4.63 4.57 2dsmA5 HIS 69 HB2 -0.09 -0.00 0.21 -0.04 3.26 3.34 2dsmA5 HIS 69 HB3 -0.10 -0.00 0.13 -0.04 3.20 3.19 2dsmA5 HIS 69 HD2 0.02 -0.03 0.06 -0.04 6.97 6.98 2dsmA5 HIS 69 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2dsmA5 HIS 70 H 0.08 0.58 -0.15 -0.55 8.41 8.37 2dsmA5 HIS 70 HA -0.18 0.03 0.63 -0.75 4.63 4.36 2dsmA5 HIS 70 HB2 -0.12 -0.00 -0.13 -0.04 3.26 2.97 2dsmA5 HIS 70 HB3 -0.15 0.02 -0.04 -0.04 3.20 2.99 2dsmA5 HIS 70 HD2 -0.44 -0.12 -0.24 -0.04 6.97 6.12 2dsmA5 HIS 70 HE1 -0.27 0.02 0.02 -0.04 7.75 7.47 2dsmA5 HIS 71 H 0.04 0.17 0.07 -0.55 8.41 8.14 2dsmA5 HIS 71 HA 0.04 0.26 0.86 -0.75 4.63 5.04 2dsmA5 HIS 71 HB2 0.05 0.00 0.05 -0.04 3.26 3.33 2dsmA5 HIS 71 HB3 0.12 -0.01 0.03 -0.04 3.20 3.29 2dsmA5 HIS 71 HD2 0.06 -0.01 -0.02 -0.04 6.97 6.95 2dsmA5 HIS 71 HE1 0.02 0.00 0.04 -0.04 7.75 7.77 2dsmA5 HIS 72 H -0.10 -0.08 -0.10 -0.55 8.41 7.58 2dsmA5 HIS 72 HA -0.05 0.23 0.40 -0.75 4.63 4.45 2dsmA5 HIS 72 HB2 -0.01 0.05 0.05 -0.04 3.26 3.30 2dsmA5 HIS 72 HB3 -0.07 0.08 -0.16 -0.04 3.20 3.00 2dsmA5 HIS 72 HD2 0.04 -0.05 -0.09 -0.04 6.97 6.82 2dsmA5 HIS 72 HE1 0.02 0.02 0.01 -0.04 7.75 7.76