============================================================================= 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 40.783 4.583 2.436 -99.200 -91.000 TRP6 11 1.020 41.375 2.459 1.594 -99.200 -91.000 HIS 12 0.900 43.273 9.371 7.712 -99.200 -91.000 PHE 24 1.000 17.684 6.265 -14.447 -99.200 -91.000 TYR 25 0.840 26.365 7.045 -16.196 -99.200 -91.000 TYR 35 0.840 22.593 12.546 -3.513 -99.200 -91.000 TYR 51 0.840 15.071 10.469 -13.665 -99.200 -91.000 PHE 58 1.000 8.950 16.353 -9.379 -99.200 -91.000 PHE 60 1.000 3.151 14.417 -8.331 -99.200 -91.000 HIS 67 0.900 -11.288 -5.366 0.466 -99.200 -91.000 HIS 68 0.900 -9.455 -7.324 -6.565 -99.200 -91.000 HIS 69 0.900 -17.406 -7.353 -0.035 -99.200 -91.000 HIS 70 0.900 -15.668 -10.689 -7.322 -99.200 -91.000 HIS 71 0.900 -22.637 -7.714 -6.801 -99.200 -91.000 HIS 72 0.900 -24.485 -13.934 -1.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA4 MET 1 HA -0.01 -0.09 0.22 -0.75 4.52 3.88 2dsmA4 MET 1 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2dsmA4 MET 1 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2dsmA4 MET 1 HG2 -0.01 0.05 -0.29 -0.04 2.63 2.34 2dsmA4 MET 1 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.52 2dsmA4 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 2dsmA4 VAL 2 H -0.02 0.13 0.12 -0.55 8.24 7.92 2dsmA4 VAL 2 HA -0.01 0.21 0.83 -0.75 4.13 4.40 2dsmA4 VAL 2 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 2dsmA4 VAL 2 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.79 2dsmA4 VAL 2 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.74 2dsmA4 GLU 3 H -0.01 0.17 0.09 -0.55 8.60 8.30 2dsmA4 GLU 3 HA -0.02 0.13 0.73 -0.75 4.29 4.37 2dsmA4 GLU 3 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.23 2dsmA4 GLU 3 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2dsmA4 GLU 3 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 2dsmA4 GLU 3 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2dsmA4 ASN 4 H -0.03 0.29 0.14 -0.55 8.53 8.39 2dsmA4 ASN 4 HA -0.03 0.26 1.00 -0.75 4.76 5.25 2dsmA4 ASN 4 HB2 -0.05 -0.03 0.05 -0.04 2.88 2.82 2dsmA4 ASN 4 HB3 -0.04 0.01 -0.14 -0.04 2.79 2.58 2dsmA4 ASN 4 HD21 -0.04 0.11 0.04 -0.04 7.03 7.10 2dsmA4 ASN 4 HD22 -0.06 -0.00 0.05 -0.04 7.74 7.69 2dsmA4 PRO 5 HA -0.02 0.19 0.71 -0.51 4.44 4.80 2dsmA4 PRO 5 HB2 -0.01 0.00 0.15 -0.04 2.28 2.38 2dsmA4 PRO 5 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2dsmA4 PRO 5 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.98 2dsmA4 PRO 5 HG3 -0.01 0.06 0.02 -0.04 2.03 2.05 2dsmA4 PRO 5 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 2dsmA4 PRO 5 HD3 -0.02 0.29 0.11 -0.04 3.65 3.99 2dsmA4 MET 6 H -0.04 0.06 -0.39 -0.55 8.47 7.56 2dsmA4 MET 6 HA -0.03 0.09 0.50 -0.75 4.52 4.33 2dsmA4 MET 6 HB2 -0.05 -0.02 0.16 -0.04 2.15 2.19 2dsmA4 MET 6 HB3 -0.04 0.20 0.10 -0.04 2.03 2.26 2dsmA4 MET 6 HG2 -0.02 0.03 -0.00 -0.04 2.63 2.60 2dsmA4 MET 6 HG3 -0.02 -0.07 0.03 -0.04 2.56 2.46 2dsmA4 MET 6 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.05 2dsmA4 VAL 7 H -0.03 0.49 0.06 -0.55 8.24 8.22 2dsmA4 VAL 7 HA -0.06 0.16 0.69 -0.75 4.13 4.16 2dsmA4 VAL 7 HB -0.03 0.02 0.00 -0.04 2.12 2.07 2dsmA4 VAL 7 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 2dsmA4 VAL 7 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 2dsmA4 ILE 8 H -0.02 0.00 -0.19 -0.55 8.25 7.49 2dsmA4 ILE 8 HA 0.00 0.07 0.62 -0.75 4.18 4.12 2dsmA4 ILE 8 HB -0.00 0.01 0.10 -0.04 1.89 1.95 2dsmA4 ILE 8 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 2dsmA4 ILE 8 HG13 -0.01 -0.11 0.04 -0.04 1.21 1.09 2dsmA4 ILE 8 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2dsmA4 ILE 8 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 2dsmA4 ASN 9 H 0.02 0.11 0.11 -0.55 8.53 8.24 2dsmA4 ASN 9 HA 0.06 0.01 0.36 -0.75 4.76 4.43 2dsmA4 ASN 9 HB2 0.03 0.16 -0.06 -0.04 2.88 2.97 2dsmA4 ASN 9 HB3 0.07 0.05 0.09 -0.04 2.79 2.96 2dsmA4 ASN 9 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2dsmA4 ASN 9 HD22 0.02 0.02 -0.09 -0.04 7.74 7.66 2dsmA4 ASN 10 H 0.06 0.05 0.03 -0.55 8.53 8.12 2dsmA4 ASN 10 HA -0.18 0.17 0.77 -0.75 4.76 4.77 2dsmA4 ASN 10 HB2 0.02 -0.03 0.06 -0.04 2.88 2.89 2dsmA4 ASN 10 HB3 -0.80 -0.04 -0.02 -0.04 2.79 1.90 2dsmA4 ASN 10 HD21 -0.12 -0.01 0.00 -0.04 7.03 6.86 2dsmA4 ASN 10 HD22 -0.08 -0.05 -0.01 -0.04 7.74 7.56 2dsmA4 TRP 11 H -0.40 0.10 0.10 -0.55 7.97 7.23 2dsmA4 TRP 11 HA -0.33 -0.05 0.33 -0.75 4.62 3.81 2dsmA4 TRP 11 HB2 -0.06 0.31 -0.02 -0.04 3.23 3.42 2dsmA4 TRP 11 HB3 -0.09 -0.15 0.01 -0.04 3.23 2.96 2dsmA4 TRP 11 HD1 -0.10 -0.10 -0.01 -0.04 7.22 6.97 2dsmA4 TRP 11 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.12 2dsmA4 TRP 11 HE3 -0.03 0.13 -0.25 -0.04 7.59 7.41 2dsmA4 TRP 11 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.36 2dsmA4 TRP 11 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.04 2dsmA4 TRP 11 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 2dsmA4 HIS 12 H -0.01 -0.15 0.09 -0.55 8.41 7.80 2dsmA4 HIS 12 HA 0.11 0.18 0.33 -0.75 4.63 4.49 2dsmA4 HIS 12 HB2 0.05 0.01 -0.02 -0.04 3.26 3.27 2dsmA4 HIS 12 HB3 0.06 0.15 0.15 -0.04 3.20 3.51 2dsmA4 HIS 12 HD2 0.03 0.20 -0.22 -0.04 6.97 6.94 2dsmA4 HIS 12 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 2dsmA4 ASP 13 H 0.21 0.12 0.17 -0.55 8.40 8.34 2dsmA4 ASP 13 HA 0.10 0.31 0.93 -0.75 4.63 5.21 2dsmA4 ASP 13 HB2 0.09 0.04 0.18 -0.04 2.71 2.99 2dsmA4 ASP 13 HB3 0.15 0.04 -0.01 -0.04 2.70 2.84 2dsmA4 LYS 14 H 0.10 -0.08 -0.06 -0.55 8.42 7.83 2dsmA4 LYS 14 HA 0.06 0.27 0.81 -0.75 4.32 4.71 2dsmA4 LYS 14 HB2 0.34 -0.07 0.10 -0.04 1.87 2.19 2dsmA4 LYS 14 HB3 0.16 0.05 0.19 -0.04 1.79 2.15 2dsmA4 LYS 14 HG2 0.09 0.11 -0.08 -0.04 1.46 1.53 2dsmA4 LYS 14 HG3 0.08 -0.14 -0.10 -0.04 1.46 1.26 2dsmA4 LYS 14 HD2 0.06 0.04 -0.01 -0.04 1.69 1.74 2dsmA4 LYS 14 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 2dsmA4 LYS 14 HE2 0.17 -0.01 0.04 -0.04 2.99 3.15 2dsmA4 LYS 14 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 2dsmA4 LEU 15 H 0.00 0.22 -0.36 -0.55 8.37 7.69 2dsmA4 LEU 15 HA -0.17 0.15 0.92 -0.75 4.35 4.50 2dsmA4 LEU 15 HB2 -0.31 -0.07 -0.24 -0.04 1.64 0.99 2dsmA4 LEU 15 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.52 2dsmA4 LEU 15 HG -0.31 0.02 0.05 -0.04 1.64 1.36 2dsmA4 LEU 15 HD13 -0.45 0.00 -0.06 -0.04 0.93 0.38 2dsmA4 LEU 15 HD23 -0.11 0.01 -0.26 -0.04 0.89 0.49 2dsmA4 THR 16 H -0.10 0.17 0.10 -0.55 8.28 7.90 2dsmA4 THR 16 HA -0.04 0.24 0.74 -0.75 4.39 4.58 2dsmA4 THR 16 HB -0.02 0.07 -0.10 -0.04 4.32 4.23 2dsmA4 THR 16 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 2dsmA4 GLU 17 H -0.03 0.24 0.15 -0.55 8.60 8.41 2dsmA4 GLU 17 HA -0.05 0.16 0.89 -0.75 4.29 4.53 2dsmA4 GLU 17 HB2 -0.04 0.03 0.01 -0.04 2.09 2.06 2dsmA4 GLU 17 HB3 -0.05 0.11 -0.21 -0.04 1.99 1.79 2dsmA4 GLU 17 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.24 2dsmA4 GLU 17 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.29 2dsmA4 THR 18 H -0.04 0.22 0.11 -0.55 8.28 8.03 2dsmA4 THR 18 HA -0.03 0.08 0.40 -0.75 4.39 4.09 2dsmA4 THR 18 HB -0.02 0.22 0.02 -0.04 4.32 4.50 2dsmA4 THR 18 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 2dsmA4 ASP 19 H -0.02 0.50 -0.43 -0.55 8.40 7.90 2dsmA4 ASP 19 HA -0.02 0.14 0.34 -0.75 4.63 4.35 2dsmA4 ASP 19 HB2 -0.01 -0.00 0.15 -0.04 2.71 2.81 2dsmA4 ASP 19 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 2dsmA4 VAL 20 H -0.04 -0.00 -1.08 -0.55 8.24 6.57 2dsmA4 VAL 20 HA -0.05 0.07 0.45 -0.75 4.13 3.85 2dsmA4 VAL 20 HB -0.04 0.03 0.07 -0.04 2.12 2.13 2dsmA4 VAL 20 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2dsmA4 VAL 20 HG23 -0.05 -0.04 -0.15 -0.04 0.95 0.67 2dsmA4 GLN 21 H -0.08 0.25 0.28 -0.55 8.47 8.38 2dsmA4 GLN 21 HA -0.06 0.20 0.87 -0.75 4.36 4.62 2dsmA4 GLN 21 HB2 -0.17 -0.05 -0.10 -0.04 2.15 1.79 2dsmA4 GLN 21 HB3 -0.08 0.04 0.01 -0.04 2.02 1.95 2dsmA4 GLN 21 HG2 -0.12 -0.05 -0.04 -0.04 2.40 2.15 2dsmA4 GLN 21 HG3 -0.07 0.24 0.01 -0.04 2.39 2.53 2dsmA4 GLN 21 HE21 -0.68 -0.05 -0.15 -0.04 6.97 6.06 2dsmA4 GLN 21 HE22 -0.40 -0.04 -0.20 -0.04 7.69 7.01 2dsmA4 ILE 22 H -0.07 0.26 0.16 -0.55 8.25 8.06 2dsmA4 ILE 22 HA -0.07 -0.05 0.87 -0.75 4.18 4.18 2dsmA4 ILE 22 HB -0.04 0.10 -0.01 -0.04 1.89 1.90 2dsmA4 ILE 22 HG12 -0.04 -0.08 -0.20 -0.04 1.49 1.13 2dsmA4 ILE 22 HG13 -0.04 0.02 -0.31 -0.04 1.21 0.83 2dsmA4 ILE 22 HG23 -0.02 0.03 -0.30 -0.04 0.93 0.61 2dsmA4 ILE 22 HD13 -0.03 0.04 -0.16 -0.04 0.88 0.69 2dsmA4 ASP 23 H -0.03 -0.03 -0.03 -0.55 8.40 7.76 2dsmA4 ASP 23 HA -0.03 0.20 0.29 -0.75 4.63 4.34 2dsmA4 ASP 23 HB2 0.05 -0.19 -0.03 -0.04 2.71 2.50 2dsmA4 ASP 23 HB3 -0.02 0.13 -0.08 -0.04 2.70 2.69 2dsmA4 PHE 24 H 0.14 0.01 0.30 -0.55 8.34 8.23 2dsmA4 PHE 24 HA -0.05 0.19 0.49 -0.75 4.62 4.49 2dsmA4 PHE 24 HB2 -0.25 0.17 0.16 -0.04 3.15 3.18 2dsmA4 PHE 24 HB3 -0.10 -0.15 0.15 -0.04 3.06 2.92 2dsmA4 PHE 24 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.17 2dsmA4 PHE 24 HE2 0.10 0.02 0.00 -0.04 7.38 7.46 2dsmA4 PHE 24 HZ 0.11 0.03 0.01 -0.04 7.32 7.43 2dsmA4 TYR 25 H 0.20 -0.17 -0.09 -0.55 8.29 7.68 2dsmA4 TYR 25 HA -0.07 0.19 0.44 -0.75 4.56 4.37 2dsmA4 TYR 25 HB2 0.04 -0.09 0.11 -0.04 3.06 3.08 2dsmA4 TYR 25 HB3 -0.00 -0.15 0.01 -0.04 2.98 2.80 2dsmA4 TYR 25 HD2 0.02 -0.05 -0.11 -0.04 7.15 6.97 2dsmA4 TYR 25 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 2dsmA4 GLY 26 H 0.05 -0.13 -0.41 -0.55 8.43 7.39 2dsmA4 GLY 26 HA2 -0.05 0.08 0.12 -0.51 4.01 3.65 2dsmA4 GLY 26 HA3 -0.12 0.22 0.41 -0.51 4.01 4.02 2dsmA4 ASP 27 H 0.10 -0.21 -0.13 -0.55 8.40 7.62 2dsmA4 ASP 27 HA 0.05 0.32 0.94 -0.75 4.63 5.19 2dsmA4 ASP 27 HB2 0.23 0.06 -0.03 -0.04 2.71 2.92 2dsmA4 ASP 27 HB3 0.09 -0.21 0.18 -0.04 2.70 2.72 2dsmA4 GLU 28 H 0.03 0.09 0.11 -0.55 8.60 8.28 2dsmA4 GLU 28 HA -0.03 0.08 0.38 -0.75 4.29 3.97 2dsmA4 GLU 28 HB2 -0.01 0.31 -0.03 -0.04 2.09 2.32 2dsmA4 GLU 28 HB3 -0.00 -0.06 -0.13 -0.04 1.99 1.76 2dsmA4 GLU 28 HG2 -0.03 -0.02 -0.30 -0.04 2.34 1.95 2dsmA4 GLU 28 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.28 2dsmA4 VAL 29 H -0.07 0.61 0.26 -0.55 8.24 8.49 2dsmA4 VAL 29 HA -0.03 0.10 1.01 -0.75 4.13 4.46 2dsmA4 VAL 29 HB -0.27 0.14 -0.01 -0.04 2.12 1.93 2dsmA4 VAL 29 HG13 -0.10 0.02 -0.20 -0.04 0.97 0.65 2dsmA4 VAL 29 HG23 -0.12 -0.05 -0.18 -0.04 0.95 0.55 2dsmA4 THR 30 H 0.00 0.11 0.09 -0.55 8.28 7.94 2dsmA4 THR 30 HA -0.01 0.30 0.92 -0.75 4.39 4.84 2dsmA4 THR 30 HB 0.01 0.04 0.08 -0.04 4.32 4.41 2dsmA4 THR 30 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 2dsmA4 PRO 31 HA 0.09 0.12 0.34 -0.51 4.44 4.48 2dsmA4 PRO 31 HB2 0.04 0.07 0.06 -0.04 2.28 2.40 2dsmA4 PRO 31 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2dsmA4 PRO 31 HG2 0.02 0.05 -0.01 -0.04 2.03 2.05 2dsmA4 PRO 31 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 2dsmA4 PRO 31 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 2dsmA4 PRO 31 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 2dsmA4 VAL 32 H 0.04 -0.07 -0.85 -0.55 8.24 6.81 2dsmA4 VAL 32 HA 0.03 0.23 0.82 -0.75 4.13 4.46 2dsmA4 VAL 32 HB 0.03 0.02 0.12 -0.04 2.12 2.25 2dsmA4 VAL 32 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 2dsmA4 VAL 32 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.79 2dsmA4 ASP 33 H 0.06 0.45 -0.09 -0.55 8.40 8.27 2dsmA4 ASP 33 HA 0.04 0.24 0.93 -0.75 4.63 5.08 2dsmA4 ASP 33 HB2 0.03 -0.06 0.08 -0.04 2.71 2.73 2dsmA4 ASP 33 HB3 0.07 -0.01 0.10 -0.04 2.70 2.82 2dsmA4 ASP 34 H 0.07 0.10 0.21 -0.55 8.40 8.24 2dsmA4 ASP 34 HA 0.03 0.29 0.93 -0.75 4.63 5.13 2dsmA4 ASP 34 HB2 0.02 0.05 -0.03 -0.04 2.71 2.71 2dsmA4 ASP 34 HB3 0.03 -0.14 0.08 -0.04 2.70 2.62 2dsmA4 TYR 35 H -0.13 0.39 0.23 -0.55 8.29 8.23 2dsmA4 TYR 35 HA 0.01 -0.03 0.82 -0.75 4.56 4.61 2dsmA4 TYR 35 HB2 0.01 0.04 -0.13 -0.04 3.06 2.94 2dsmA4 TYR 35 HB3 0.01 -0.04 -0.34 -0.04 2.98 2.57 2dsmA4 TYR 35 HD2 0.00 -0.03 -0.37 -0.04 7.15 6.71 2dsmA4 TYR 35 HE2 0.00 0.04 -0.17 -0.04 6.85 6.67 2dsmA4 VAL 36 H 0.15 0.66 0.31 -0.55 8.24 8.82 2dsmA4 VAL 36 HA -0.08 0.19 0.76 -0.75 4.13 4.24 2dsmA4 VAL 36 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 2dsmA4 VAL 36 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 2dsmA4 VAL 36 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.69 2dsmA4 ILE 37 H 0.04 0.23 0.10 -0.55 8.25 8.07 2dsmA4 ILE 37 HA 0.09 0.16 0.90 -0.75 4.18 4.57 2dsmA4 ILE 37 HB 0.06 0.02 -0.01 -0.04 1.89 1.92 2dsmA4 ILE 37 HG12 0.24 -0.05 -0.26 -0.04 1.49 1.38 2dsmA4 ILE 37 HG13 0.21 -0.04 -0.15 -0.04 1.21 1.19 2dsmA4 ILE 37 HG23 0.07 -0.03 -0.60 -0.04 0.93 0.32 2dsmA4 ILE 37 HD13 0.17 0.04 -0.12 -0.04 0.88 0.92 2dsmA4 ASP 38 H 0.06 0.71 0.18 -0.55 8.40 8.81 2dsmA4 ASP 38 HA 0.23 0.17 0.82 -0.75 4.63 5.10 2dsmA4 ASP 38 HB2 0.35 0.02 0.03 -0.04 2.71 3.07 2dsmA4 ASP 38 HB3 0.28 0.09 0.23 -0.04 2.70 3.25 2dsmA4 GLY 39 H 0.10 0.39 -0.04 -0.55 8.43 8.33 2dsmA4 GLY 39 HA2 0.09 0.04 0.36 -0.51 4.01 3.99 2dsmA4 GLY 39 HA3 0.16 0.09 0.07 -0.51 4.01 3.83 2dsmA4 GLY 40 H 0.08 0.10 -1.07 -0.55 8.43 7.00 2dsmA4 GLY 40 HA2 0.04 0.03 0.24 -0.51 4.01 3.81 2dsmA4 GLY 40 HA3 0.05 0.16 0.35 -0.51 4.01 4.06 2dsmA4 GLU 41 H 0.07 0.31 0.01 -0.55 8.60 8.45 2dsmA4 GLU 41 HA 0.04 0.15 0.74 -0.75 4.29 4.46 2dsmA4 GLU 41 HB2 0.04 0.06 0.18 -0.04 2.09 2.33 2dsmA4 GLU 41 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.91 2dsmA4 GLU 41 HG2 0.13 0.03 0.02 -0.04 2.34 2.48 2dsmA4 GLU 41 HG3 0.11 0.04 0.03 -0.04 2.34 2.48 2dsmA4 ILE 42 H 0.02 0.25 0.16 -0.55 8.25 8.12 2dsmA4 ILE 42 HA 0.06 0.06 0.54 -0.75 4.18 4.09 2dsmA4 ILE 42 HB -0.04 0.14 0.06 -0.04 1.89 2.00 2dsmA4 ILE 42 HG12 0.06 -0.03 -0.16 -0.04 1.49 1.32 2dsmA4 ILE 42 HG13 0.01 0.12 -0.01 -0.04 1.21 1.28 2dsmA4 ILE 42 HG23 -0.11 -0.05 -0.30 -0.04 0.93 0.44 2dsmA4 ILE 42 HD13 -0.14 0.03 -0.10 -0.04 0.88 0.62 2dsmA4 ILE 43 H 0.08 0.70 0.31 -0.55 8.25 8.79 2dsmA4 ILE 43 HA 0.05 -0.30 0.84 -0.75 4.18 4.01 2dsmA4 ILE 43 HB -0.01 0.02 0.08 -0.04 1.89 1.94 2dsmA4 ILE 43 HG12 -1.05 0.03 -0.04 -0.04 1.49 0.39 2dsmA4 ILE 43 HG13 -0.46 0.14 -0.46 -0.04 1.21 0.39 2dsmA4 ILE 43 HG23 0.05 0.03 -0.06 -0.04 0.93 0.90 2dsmA4 ILE 43 HD13 -0.17 0.02 0.01 -0.04 0.88 0.71 2dsmA4 LEU 44 H 0.08 -0.02 0.19 -0.55 8.37 8.08 2dsmA4 LEU 44 HA 0.12 0.24 0.72 -0.75 4.35 4.68 2dsmA4 LEU 44 HB2 0.04 -0.04 0.21 -0.04 1.64 1.81 2dsmA4 LEU 44 HB3 0.02 -0.09 0.17 -0.04 1.64 1.69 2dsmA4 LEU 44 HG 0.02 -0.08 0.19 -0.04 1.64 1.73 2dsmA4 LEU 44 HD13 0.05 0.05 0.14 -0.04 0.93 1.13 2dsmA4 LEU 44 HD23 -0.06 0.02 0.08 -0.04 0.89 0.89 2dsmA4 ARG 45 H 0.08 0.81 0.40 -0.55 8.46 9.19 2dsmA4 ARG 45 HA 0.05 0.05 0.31 -0.75 4.34 4.00 2dsmA4 ARG 45 HB2 0.03 0.06 0.07 -0.04 1.90 2.02 2dsmA4 ARG 45 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 2dsmA4 ARG 45 HG2 0.03 -0.09 -0.23 -0.04 1.67 1.33 2dsmA4 ARG 45 HG3 0.01 -0.05 -0.23 -0.04 1.67 1.36 2dsmA4 ARG 45 HD2 -0.01 0.06 -0.09 -0.04 3.22 3.14 2dsmA4 ARG 45 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 2dsmA4 GLU 46 H 0.02 0.01 -0.50 -0.55 8.60 7.57 2dsmA4 GLU 46 HA 0.01 0.19 0.45 -0.75 4.29 4.18 2dsmA4 GLU 46 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 2dsmA4 GLU 46 HB3 -0.04 0.09 0.07 -0.04 1.99 2.07 2dsmA4 GLU 46 HG2 -0.02 -0.10 0.08 -0.04 2.34 2.26 2dsmA4 GLU 46 HG3 -0.05 0.07 0.05 -0.04 2.34 2.37 2dsmA4 ASN 47 H 0.04 0.22 -0.12 -0.55 8.53 8.12 2dsmA4 ASN 47 HA 0.08 0.26 0.82 -0.75 4.76 5.16 2dsmA4 ASN 47 HB2 0.14 -0.09 0.07 -0.04 2.88 2.96 2dsmA4 ASN 47 HB3 0.20 0.04 0.13 -0.04 2.79 3.12 2dsmA4 ASN 47 HD21 0.17 0.02 0.01 -0.04 7.03 7.19 2dsmA4 ASN 47 HD22 0.05 0.06 -0.04 -0.04 7.74 7.77 2dsmA4 LEU 48 H 0.07 0.23 -0.28 -0.55 8.37 7.84 2dsmA4 LEU 48 HA 0.11 0.01 0.29 -0.75 4.35 4.00 2dsmA4 LEU 48 HB2 0.07 0.06 -0.13 -0.04 1.64 1.60 2dsmA4 LEU 48 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 2dsmA4 LEU 48 HG 0.10 -0.00 -0.34 -0.04 1.64 1.36 2dsmA4 LEU 48 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 2dsmA4 LEU 48 HD23 0.05 0.01 -0.08 -0.04 0.89 0.84 2dsmA4 GLU 49 H 0.07 0.26 -0.16 -0.55 8.60 8.22 2dsmA4 GLU 49 HA 0.07 0.08 0.24 -0.75 4.29 3.92 2dsmA4 GLU 49 HB2 0.04 0.05 0.00 -0.04 2.09 2.14 2dsmA4 GLU 49 HB3 0.04 0.07 0.03 -0.04 1.99 2.08 2dsmA4 GLU 49 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2dsmA4 GLU 49 HG3 0.04 -0.04 0.04 -0.04 2.34 2.35 2dsmA4 ARG 50 H 0.08 0.08 -0.53 -0.55 8.46 7.53 2dsmA4 ARG 50 HA 0.04 0.15 0.63 -0.75 4.34 4.41 2dsmA4 ARG 50 HB2 0.08 -0.03 0.09 -0.04 1.90 2.00 2dsmA4 ARG 50 HB3 0.11 0.05 -0.01 -0.04 1.80 1.92 2dsmA4 ARG 50 HG2 0.05 0.01 0.02 -0.04 1.67 1.70 2dsmA4 ARG 50 HG3 0.07 0.01 0.02 -0.04 1.67 1.73 2dsmA4 ARG 50 HD2 0.06 0.01 -0.03 -0.04 3.22 3.21 2dsmA4 ARG 50 HD3 0.04 -0.02 0.12 -0.04 3.22 3.31 2dsmA4 TYR 51 H 0.18 0.54 -0.01 -0.55 8.29 8.44 2dsmA4 TYR 51 HA -0.06 0.08 0.51 -0.75 4.56 4.34 2dsmA4 TYR 51 HB2 -0.08 -0.01 0.12 -0.04 3.06 3.05 2dsmA4 TYR 51 HB3 -0.04 0.12 0.21 -0.04 2.98 3.23 2dsmA4 TYR 51 HD2 -0.42 0.05 -0.05 -0.04 7.15 6.69 2dsmA4 TYR 51 HE2 -0.38 -0.00 0.02 -0.04 6.85 6.45 2dsmA4 LEU 52 H 0.11 0.62 -0.10 -0.55 8.37 8.45 2dsmA4 LEU 52 HA -0.11 -0.19 0.52 -0.75 4.35 3.81 2dsmA4 LEU 52 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 2dsmA4 LEU 52 HB3 0.03 0.03 0.01 -0.04 1.64 1.68 2dsmA4 LEU 52 HG 0.15 0.29 -0.12 -0.04 1.64 1.92 2dsmA4 LEU 52 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.87 2dsmA4 LEU 52 HD23 0.21 -0.03 -0.04 -0.04 0.89 0.99 2dsmA4 ARG 53 H -0.02 0.23 -0.51 -0.55 8.46 7.61 2dsmA4 ARG 53 HA -0.05 0.06 0.39 -0.75 4.34 3.98 2dsmA4 ARG 53 HB2 -0.00 0.03 0.16 -0.04 1.90 2.04 2dsmA4 ARG 53 HB3 -0.01 0.15 0.14 -0.04 1.80 2.04 2dsmA4 ARG 53 HG2 -0.02 0.02 -0.07 -0.04 1.67 1.55 2dsmA4 ARG 53 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2dsmA4 ARG 53 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 2dsmA4 ARG 53 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2dsmA4 GLU 54 H -0.13 0.11 -0.51 -0.55 8.60 7.52 2dsmA4 GLU 54 HA -0.10 0.08 0.57 -0.75 4.29 4.10 2dsmA4 GLU 54 HB2 -0.29 0.01 0.23 -0.04 2.09 2.01 2dsmA4 GLU 54 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.82 2dsmA4 GLU 54 HG2 -0.03 0.35 0.09 -0.04 2.34 2.72 2dsmA4 GLU 54 HG3 0.01 -0.10 -0.00 -0.04 2.34 2.21 2dsmA4 GLN 55 H -0.48 0.64 0.13 -0.55 8.47 8.21 2dsmA4 GLN 55 HA -0.24 0.23 0.82 -0.75 4.36 4.42 2dsmA4 GLN 55 HB2 -0.46 0.01 0.04 -0.04 2.15 1.70 2dsmA4 GLN 55 HB3 -0.83 -0.10 0.21 -0.04 2.02 1.26 2dsmA4 GLN 55 HG2 -0.23 -0.46 -0.02 -0.04 2.40 1.65 2dsmA4 GLN 55 HG3 -0.19 0.12 -0.01 -0.04 2.39 2.27 2dsmA4 GLN 55 HE21 0.08 0.04 -0.01 -0.04 6.97 7.04 2dsmA4 GLN 55 HE22 0.01 -0.08 0.00 -0.04 7.69 7.58 2dsmA4 LEU 56 H -0.35 0.03 0.19 -0.55 8.37 7.70 2dsmA4 LEU 56 HA -0.17 -0.14 0.33 -0.75 4.35 3.62 2dsmA4 LEU 56 HB2 -0.14 0.52 -0.05 -0.04 1.64 1.92 2dsmA4 LEU 56 HB3 -0.21 0.07 0.31 -0.04 1.64 1.77 2dsmA4 LEU 56 HG 0.01 -0.14 0.06 -0.04 1.64 1.53 2dsmA4 LEU 56 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2dsmA4 LEU 56 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.77 2dsmA4 GLY 57 H -0.28 -0.10 -0.10 -0.55 8.43 7.40 2dsmA4 GLY 57 HA2 -0.42 0.26 0.57 -0.51 4.01 3.91 2dsmA4 GLY 57 HA3 -0.20 0.04 0.14 -0.51 4.01 3.49 2dsmA4 PHE 58 H 0.03 -0.14 0.00 -0.55 8.34 7.68 2dsmA4 PHE 58 HA 0.11 -0.12 0.03 -0.75 4.62 3.88 2dsmA4 PHE 58 HB2 0.32 0.24 0.07 -0.04 3.15 3.74 2dsmA4 PHE 58 HB3 0.07 -0.10 0.12 -0.04 3.06 3.11 2dsmA4 PHE 58 HD2 0.31 -0.04 -0.10 -0.04 7.28 7.41 2dsmA4 PHE 58 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.33 2dsmA4 PHE 58 HZ 0.05 0.01 -0.08 -0.04 7.32 7.26 2dsmA4 GLU 59 H 0.19 0.11 0.11 -0.55 8.60 8.46 2dsmA4 GLU 59 HA 0.16 0.22 0.97 -0.75 4.29 4.88 2dsmA4 GLU 59 HB2 0.08 0.01 0.03 -0.04 2.09 2.18 2dsmA4 GLU 59 HB3 0.03 -0.01 0.25 -0.04 1.99 2.22 2dsmA4 GLU 59 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2dsmA4 GLU 59 HG3 0.04 -0.05 -0.26 -0.04 2.34 2.03 2dsmA4 PHE 60 H 0.30 0.28 -0.02 -0.55 8.34 8.34 2dsmA4 PHE 60 HA 0.05 0.12 0.97 -0.75 4.62 5.01 2dsmA4 PHE 60 HB2 0.02 0.03 0.12 -0.04 3.15 3.28 2dsmA4 PHE 60 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 2dsmA4 PHE 60 HD2 0.07 0.06 -0.10 -0.04 7.28 7.26 2dsmA4 PHE 60 HE2 0.26 -0.02 -0.05 -0.04 7.38 7.54 2dsmA4 PHE 60 HZ 0.19 -0.04 -0.03 -0.04 7.32 7.40 2dsmA4 LYS 61 H 0.03 0.15 0.12 -0.55 8.42 8.16 2dsmA4 LYS 61 HA 0.07 0.22 0.84 -0.75 4.32 4.70 2dsmA4 LYS 61 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 2dsmA4 LYS 61 HB3 0.03 -0.08 0.09 -0.04 1.79 1.80 2dsmA4 LYS 61 HG2 0.03 0.01 -0.20 -0.04 1.46 1.25 2dsmA4 LYS 61 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 2dsmA4 LYS 61 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2dsmA4 LYS 61 HD3 0.06 0.10 -0.23 -0.04 1.68 1.57 2dsmA4 LYS 61 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.88 2dsmA4 LYS 61 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2dsmA4 ASN 62 H 0.05 0.25 0.14 -0.55 8.53 8.42 2dsmA4 ASN 62 HA 0.05 0.09 0.56 -0.75 4.76 4.70 2dsmA4 ASN 62 HB2 0.06 0.19 -0.21 -0.04 2.88 2.88 2dsmA4 ASN 62 HB3 0.05 -0.02 -0.04 -0.04 2.79 2.74 2dsmA4 ASN 62 HD21 0.04 -0.06 0.11 -0.04 7.03 7.08 2dsmA4 ASN 62 HD22 0.03 0.05 -0.08 -0.04 7.74 7.70 2dsmA4 ALA 63 H 0.03 0.21 0.06 -0.55 8.40 8.16 2dsmA4 ALA 63 HA 0.03 0.12 0.59 -0.75 4.34 4.33 2dsmA4 ALA 63 HB3 0.02 0.03 0.18 -0.04 1.41 1.60 2dsmA4 GLN 64 H 0.03 0.74 -0.19 -0.55 8.47 8.51 2dsmA4 GLN 64 HA 0.03 0.15 0.55 -0.75 4.36 4.33 2dsmA4 GLN 64 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.10 2dsmA4 GLN 64 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 2dsmA4 GLN 64 HG2 0.03 -0.03 0.14 -0.04 2.40 2.49 2dsmA4 GLN 64 HG3 0.02 0.01 0.02 -0.04 2.39 2.41 2dsmA4 GLN 64 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 2dsmA4 GLN 64 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2dsmA4 LEU 65 H 0.04 0.34 -0.90 -0.55 8.37 7.31 2dsmA4 LEU 65 HA 0.06 0.09 0.37 -0.75 4.35 4.13 2dsmA4 LEU 65 HB2 0.04 -0.05 -0.00 -0.04 1.64 1.59 2dsmA4 LEU 65 HB3 0.05 0.03 0.14 -0.04 1.64 1.81 2dsmA4 LEU 65 HG 0.10 -0.01 -0.20 -0.04 1.64 1.48 2dsmA4 LEU 65 HD13 0.07 0.01 -0.06 -0.04 0.93 0.91 2dsmA4 LEU 65 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2dsmA4 GLU 66 H 0.07 0.34 0.21 -0.55 8.60 8.68 2dsmA4 GLU 66 HA 0.06 0.12 0.82 -0.75 4.29 4.53 2dsmA4 GLU 66 HB2 -0.05 0.02 -0.01 -0.04 2.09 2.01 2dsmA4 GLU 66 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2dsmA4 GLU 66 HG2 0.02 0.01 0.06 -0.04 2.34 2.40 2dsmA4 GLU 66 HG3 0.07 0.02 0.22 -0.04 2.34 2.61 2dsmA4 HIS 67 H 0.17 0.23 0.11 -0.55 8.41 8.38 2dsmA4 HIS 67 HA 0.16 0.07 0.62 -0.75 4.63 4.73 2dsmA4 HIS 67 HB2 0.07 0.03 0.04 -0.04 3.26 3.36 2dsmA4 HIS 67 HB3 0.09 -0.00 0.08 -0.04 3.20 3.32 2dsmA4 HIS 67 HD2 0.08 -0.00 -0.01 -0.04 6.97 6.99 2dsmA4 HIS 67 HE1 0.12 -0.00 -0.08 -0.04 7.75 7.74 2dsmA4 HIS 68 H -0.07 0.14 0.11 -0.55 8.41 8.04 2dsmA4 HIS 68 HA 0.04 0.11 0.38 -0.75 4.63 4.40 2dsmA4 HIS 68 HB2 -0.13 -0.02 0.21 -0.04 3.26 3.27 2dsmA4 HIS 68 HB3 0.01 -0.00 0.04 -0.04 3.20 3.20 2dsmA4 HIS 68 HD2 -0.01 0.11 0.11 -0.04 6.97 7.14 2dsmA4 HIS 68 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2dsmA4 HIS 69 H 0.15 0.39 0.26 -0.55 8.41 8.66 2dsmA4 HIS 69 HA 0.11 0.14 0.96 -0.75 4.63 5.08 2dsmA4 HIS 69 HB2 0.19 -0.02 -0.10 -0.04 3.26 3.29 2dsmA4 HIS 69 HB3 0.10 0.00 0.08 -0.04 3.20 3.34 2dsmA4 HIS 69 HD2 0.13 0.05 -0.38 -0.04 6.97 6.72 2dsmA4 HIS 69 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.77 2dsmA4 HIS 70 H 0.09 0.18 0.13 -0.55 8.41 8.26 2dsmA4 HIS 70 HA 0.06 0.20 0.93 -0.75 4.63 5.08 2dsmA4 HIS 70 HB2 -0.02 -0.01 0.03 -0.04 3.26 3.23 2dsmA4 HIS 70 HB3 -0.03 0.03 -0.05 -0.04 3.20 3.10 2dsmA4 HIS 70 HD2 0.02 -0.10 -0.58 -0.04 6.97 6.27 2dsmA4 HIS 70 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 2dsmA4 HIS 71 H -0.23 0.21 0.15 -0.55 8.41 7.99 2dsmA4 HIS 71 HA 0.12 0.17 0.95 -0.75 4.63 5.12 2dsmA4 HIS 71 HB2 -0.04 0.04 0.01 -0.04 3.26 3.23 2dsmA4 HIS 71 HB3 0.05 0.04 -0.08 -0.04 3.20 3.16 2dsmA4 HIS 71 HD2 -0.03 0.06 0.02 -0.04 6.97 6.98 2dsmA4 HIS 71 HE1 -0.02 0.00 0.01 -0.04 7.75 7.69 2dsmA4 HIS 72 H 0.09 0.19 0.04 -0.55 8.41 8.19 2dsmA4 HIS 72 HA 0.02 0.21 0.57 -0.75 4.63 4.67 2dsmA4 HIS 72 HB2 0.03 0.03 0.06 -0.04 3.26 3.35 2dsmA4 HIS 72 HB3 0.03 0.02 0.00 -0.04 3.20 3.22 2dsmA4 HIS 72 HD2 0.04 0.01 0.02 -0.04 6.97 7.00 2dsmA4 HIS 72 HE1 0.05 0.02 0.03 -0.04 7.75 7.80