============================================================================= 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 35.902 -13.196 -3.448 -99.200 -91.000 TRP6 11 1.020 34.357 -14.858 -4.088 -99.200 -91.000 HIS 12 0.900 31.334 -6.704 -2.091 -99.200 -91.000 PHE 24 1.000 17.375 5.368 -14.231 -99.200 -91.000 TYR 25 0.840 25.827 6.014 -16.559 -99.200 -91.000 TYR 35 0.840 22.235 12.620 -3.104 -99.200 -91.000 TYR 51 0.840 15.025 9.684 -13.771 -99.200 -91.000 PHE 58 1.000 8.463 16.320 -8.128 -99.200 -91.000 PHE 60 1.000 2.674 13.665 -8.347 -99.200 -91.000 HIS 67 0.900 -13.209 11.290 -5.127 -99.200 -91.000 HIS 68 0.900 -14.737 11.210 -11.231 -99.200 -91.000 HIS 69 0.900 -6.112 10.426 -10.119 -99.200 -91.000 HIS 70 0.900 -9.969 17.625 -15.202 -99.200 -91.000 HIS 71 0.900 -1.886 13.698 -15.077 -99.200 -91.000 HIS 72 0.900 -6.715 15.103 -21.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA6 MET 1 HA -0.00 0.03 0.16 -0.75 4.52 3.95 2dsmA6 MET 1 HB2 -0.00 0.06 0.07 -0.04 2.15 2.24 2dsmA6 MET 1 HB3 0.00 -0.09 0.09 -0.04 2.03 1.99 2dsmA6 MET 1 HG2 0.00 -0.14 0.14 -0.04 2.63 2.60 2dsmA6 MET 1 HG3 -0.00 0.07 0.06 -0.04 2.56 2.66 2dsmA6 MET 1 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 2dsmA6 VAL 2 H 0.00 0.13 0.09 -0.55 8.24 7.92 2dsmA6 VAL 2 HA 0.00 0.10 0.26 -0.75 4.13 3.73 2dsmA6 VAL 2 HB 0.01 0.03 0.08 -0.04 2.12 2.20 2dsmA6 VAL 2 HG13 0.00 0.00 0.05 -0.04 0.97 0.99 2dsmA6 VAL 2 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2dsmA6 GLU 3 H 0.00 0.07 -0.46 -0.55 8.60 7.67 2dsmA6 GLU 3 HA 0.01 0.20 0.80 -0.75 4.29 4.55 2dsmA6 GLU 3 HB2 0.00 0.00 0.00 -0.04 2.09 2.06 2dsmA6 GLU 3 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 2dsmA6 GLU 3 HG2 0.01 0.07 -0.13 -0.04 2.34 2.24 2dsmA6 GLU 3 HG3 0.01 -0.07 -0.09 -0.04 2.34 2.15 2dsmA6 ASN 4 H 0.00 0.49 -0.47 -0.55 8.53 8.00 2dsmA6 ASN 4 HA -0.00 0.18 0.75 -0.75 4.76 4.93 2dsmA6 ASN 4 HB2 -0.00 -0.03 -0.07 -0.04 2.88 2.73 2dsmA6 ASN 4 HB3 -0.00 0.21 0.13 -0.04 2.79 3.08 2dsmA6 ASN 4 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 2dsmA6 ASN 4 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.57 2dsmA6 PRO 5 HA -0.02 0.06 0.41 -0.51 4.44 4.38 2dsmA6 PRO 5 HB2 -0.04 0.00 0.13 -0.04 2.28 2.33 2dsmA6 PRO 5 HB3 -0.02 0.02 0.00 -0.04 2.02 1.98 2dsmA6 PRO 5 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 2dsmA6 PRO 5 HG3 0.01 0.06 -0.05 -0.04 2.03 2.01 2dsmA6 PRO 5 HD2 -0.00 0.09 0.05 -0.04 3.68 3.77 2dsmA6 PRO 5 HD3 0.00 0.24 -0.24 -0.04 3.65 3.61 2dsmA6 MET 6 H -0.02 0.44 0.25 -0.55 8.47 8.59 2dsmA6 MET 6 HA -0.03 0.17 0.77 -0.75 4.52 4.67 2dsmA6 MET 6 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 2dsmA6 MET 6 HB3 -0.02 0.04 0.01 -0.04 2.03 2.02 2dsmA6 MET 6 HG2 -0.02 0.15 0.17 -0.04 2.63 2.90 2dsmA6 MET 6 HG3 -0.02 -0.04 -0.06 -0.04 2.56 2.40 2dsmA6 MET 6 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.06 2dsmA6 VAL 7 H -0.03 0.09 0.02 -0.55 8.24 7.77 2dsmA6 VAL 7 HA -0.04 0.20 0.84 -0.75 4.13 4.37 2dsmA6 VAL 7 HB -0.02 -0.01 0.21 -0.04 2.12 2.25 2dsmA6 VAL 7 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 2dsmA6 VAL 7 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.88 2dsmA6 ILE 8 H -0.08 0.37 -0.19 -0.55 8.25 7.80 2dsmA6 ILE 8 HA -0.13 0.16 0.85 -0.75 4.18 4.30 2dsmA6 ILE 8 HB -0.12 0.02 -0.25 -0.04 1.89 1.50 2dsmA6 ILE 8 HG12 -0.32 0.00 -0.13 -0.04 1.49 1.00 2dsmA6 ILE 8 HG13 -0.48 0.01 -0.47 -0.04 1.21 0.23 2dsmA6 ILE 8 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 2dsmA6 ILE 8 HD13 -0.30 -0.02 0.01 -0.04 0.88 0.53 2dsmA6 ASN 9 H -0.24 0.17 0.06 -0.55 8.53 7.97 2dsmA6 ASN 9 HA -0.18 0.13 0.82 -0.75 4.76 4.78 2dsmA6 ASN 9 HB2 -0.16 -0.02 0.13 -0.04 2.88 2.78 2dsmA6 ASN 9 HB3 -0.14 0.06 -0.04 -0.04 2.79 2.63 2dsmA6 ASN 9 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 2dsmA6 ASN 9 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 2dsmA6 ASN 10 H -0.21 0.21 0.08 -0.55 8.53 8.06 2dsmA6 ASN 10 HA -0.47 0.05 0.43 -0.75 4.76 4.02 2dsmA6 ASN 10 HB2 -0.08 0.04 0.10 -0.04 2.88 2.90 2dsmA6 ASN 10 HB3 -0.03 -0.00 -0.05 -0.04 2.79 2.67 2dsmA6 ASN 10 HD21 -0.11 0.00 0.08 -0.04 7.03 6.96 2dsmA6 ASN 10 HD22 -0.09 0.03 0.00 -0.04 7.74 7.64 2dsmA6 TRP 11 H -0.18 0.16 0.09 -0.55 7.97 7.50 2dsmA6 TRP 11 HA -0.07 0.14 0.39 -0.75 4.62 4.33 2dsmA6 TRP 11 HB2 -0.16 -0.01 0.17 -0.04 3.23 3.20 2dsmA6 TRP 11 HB3 -0.15 -0.01 0.20 -0.04 3.23 3.22 2dsmA6 TRP 11 HD1 -0.04 -0.02 -0.05 -0.04 7.22 7.06 2dsmA6 TRP 11 HE1 -0.02 -0.03 0.00 -0.04 10.20 10.10 2dsmA6 TRP 11 HE3 -0.05 -0.02 0.04 -0.04 7.59 7.52 2dsmA6 TRP 11 HZ2 -0.02 -0.02 0.01 -0.04 7.44 7.38 2dsmA6 TRP 11 HZ3 -0.02 -0.00 0.01 -0.04 7.13 7.07 2dsmA6 TRP 11 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.14 2dsmA6 HIS 12 H 0.06 0.47 -0.97 -0.55 8.41 7.44 2dsmA6 HIS 12 HA 0.08 0.06 0.48 -0.75 4.63 4.49 2dsmA6 HIS 12 HB2 0.03 -0.04 -0.05 -0.04 3.26 3.16 2dsmA6 HIS 12 HB3 0.03 0.04 -0.03 -0.04 3.20 3.20 2dsmA6 HIS 12 HD2 0.05 -0.03 0.09 -0.04 6.97 7.03 2dsmA6 HIS 12 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 2dsmA6 ASP 13 H 0.10 0.15 0.01 -0.55 8.40 8.11 2dsmA6 ASP 13 HA 0.04 0.10 0.29 -0.75 4.63 4.31 2dsmA6 ASP 13 HB2 0.05 -0.03 0.11 -0.04 2.71 2.80 2dsmA6 ASP 13 HB3 0.04 0.01 0.01 -0.04 2.70 2.71 2dsmA6 LYS 14 H 0.08 0.12 -0.15 -0.55 8.42 7.91 2dsmA6 LYS 14 HA 0.03 0.20 0.80 -0.75 4.32 4.59 2dsmA6 LYS 14 HB2 0.02 -0.03 0.02 -0.04 1.87 1.83 2dsmA6 LYS 14 HB3 0.02 0.05 -0.19 -0.04 1.79 1.64 2dsmA6 LYS 14 HG2 0.03 0.01 -0.14 -0.04 1.46 1.31 2dsmA6 LYS 14 HG3 0.02 0.01 -0.05 -0.04 1.46 1.40 2dsmA6 LYS 14 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 2dsmA6 LYS 14 HD3 0.05 -0.11 0.06 -0.04 1.68 1.65 2dsmA6 LYS 14 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 2dsmA6 LYS 14 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2dsmA6 LEU 15 H 0.01 0.19 -0.06 -0.55 8.37 7.97 2dsmA6 LEU 15 HA -0.01 0.16 0.63 -0.75 4.35 4.38 2dsmA6 LEU 15 HB2 -0.02 0.01 -0.17 -0.04 1.64 1.42 2dsmA6 LEU 15 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.72 2dsmA6 LEU 15 HG -0.08 0.03 0.06 -0.04 1.64 1.61 2dsmA6 LEU 15 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.78 2dsmA6 LEU 15 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 2dsmA6 THR 16 H 0.00 0.13 -0.04 -0.55 8.28 7.82 2dsmA6 THR 16 HA -0.00 0.06 0.67 -0.75 4.39 4.37 2dsmA6 THR 16 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 2dsmA6 THR 16 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.17 2dsmA6 GLU 17 H -0.01 0.09 0.14 -0.55 8.60 8.28 2dsmA6 GLU 17 HA -0.01 -0.02 0.40 -0.75 4.29 3.91 2dsmA6 GLU 17 HB2 -0.00 -0.01 -0.25 -0.04 2.09 1.78 2dsmA6 GLU 17 HB3 -0.01 0.18 0.17 -0.04 1.99 2.29 2dsmA6 GLU 17 HG2 -0.00 0.07 -0.00 -0.04 2.34 2.36 2dsmA6 GLU 17 HG3 -0.01 -0.34 0.12 -0.04 2.34 2.07 2dsmA6 THR 18 H -0.01 0.12 0.15 -0.55 8.28 7.99 2dsmA6 THR 18 HA -0.02 0.31 0.85 -0.75 4.39 4.77 2dsmA6 THR 18 HB -0.01 -0.00 0.04 -0.04 4.32 4.30 2dsmA6 THR 18 HG23 -0.02 0.02 0.08 -0.04 1.22 1.27 2dsmA6 ASP 19 H -0.01 -0.01 -0.07 -0.55 8.40 7.76 2dsmA6 ASP 19 HA -0.02 0.16 0.40 -0.75 4.63 4.42 2dsmA6 ASP 19 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2dsmA6 ASP 19 HB3 -0.01 0.04 0.18 -0.04 2.70 2.87 2dsmA6 VAL 20 H -0.03 0.18 -1.30 -0.55 8.24 6.54 2dsmA6 VAL 20 HA -0.04 0.09 0.49 -0.75 4.13 3.91 2dsmA6 VAL 20 HB -0.04 0.01 0.10 -0.04 2.12 2.16 2dsmA6 VAL 20 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2dsmA6 VAL 20 HG23 -0.02 -0.03 -0.17 -0.04 0.95 0.69 2dsmA6 GLN 21 H -0.09 0.44 0.23 -0.55 8.47 8.51 2dsmA6 GLN 21 HA -0.06 0.16 0.73 -0.75 4.36 4.44 2dsmA6 GLN 21 HB2 -0.14 -0.00 0.07 -0.04 2.15 2.03 2dsmA6 GLN 21 HB3 -0.10 0.00 -0.03 -0.04 2.02 1.85 2dsmA6 GLN 21 HG2 -0.17 0.21 0.11 -0.04 2.40 2.51 2dsmA6 GLN 21 HG3 -0.26 -0.03 -0.04 -0.04 2.39 2.02 2dsmA6 GLN 21 HE21 -0.23 -0.05 -0.08 -0.04 6.97 6.57 2dsmA6 GLN 21 HE22 -0.14 0.03 -0.04 -0.04 7.69 7.51 2dsmA6 ILE 22 H -0.06 0.23 0.18 -0.55 8.25 8.04 2dsmA6 ILE 22 HA -0.05 0.06 0.88 -0.75 4.18 4.32 2dsmA6 ILE 22 HB -0.03 0.09 -0.04 -0.04 1.89 1.87 2dsmA6 ILE 22 HG12 -0.03 0.02 -0.35 -0.04 1.49 1.09 2dsmA6 ILE 22 HG13 -0.03 0.00 -0.20 -0.04 1.21 0.93 2dsmA6 ILE 22 HG23 -0.01 -0.05 -0.32 -0.04 0.93 0.52 2dsmA6 ILE 22 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.72 2dsmA6 ASP 23 H 0.00 0.30 0.13 -0.55 8.40 8.28 2dsmA6 ASP 23 HA 0.01 0.25 0.64 -0.75 4.63 4.78 2dsmA6 ASP 23 HB2 0.07 -0.23 0.13 -0.04 2.71 2.63 2dsmA6 ASP 23 HB3 0.03 0.14 0.05 -0.04 2.70 2.88 2dsmA6 PHE 24 H 0.13 0.11 0.37 -0.55 8.34 8.40 2dsmA6 PHE 24 HA -0.05 0.17 0.46 -0.75 4.62 4.45 2dsmA6 PHE 24 HB2 -0.28 0.09 0.14 -0.04 3.15 3.05 2dsmA6 PHE 24 HB3 -0.11 -0.11 0.13 -0.04 3.06 2.93 2dsmA6 PHE 24 HD2 -0.01 -0.03 -0.05 -0.04 7.28 7.15 2dsmA6 PHE 24 HE2 0.10 0.01 0.00 -0.04 7.38 7.46 2dsmA6 PHE 24 HZ 0.11 0.02 0.01 -0.04 7.32 7.42 2dsmA6 TYR 25 H 0.21 -0.13 -0.11 -0.55 8.29 7.72 2dsmA6 TYR 25 HA -0.01 0.18 0.42 -0.75 4.56 4.40 2dsmA6 TYR 25 HB2 0.07 -0.07 0.11 -0.04 3.06 3.12 2dsmA6 TYR 25 HB3 0.02 -0.12 0.05 -0.04 2.98 2.88 2dsmA6 TYR 25 HD2 0.04 -0.03 -0.16 -0.04 7.15 6.96 2dsmA6 TYR 25 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 2dsmA6 GLY 26 H 0.09 -0.13 -0.21 -0.55 8.43 7.63 2dsmA6 GLY 26 HA2 -0.02 0.10 0.17 -0.51 4.01 3.76 2dsmA6 GLY 26 HA3 -0.02 0.28 0.90 -0.51 4.01 4.66 2dsmA6 ASP 27 H 0.11 -0.18 0.07 -0.55 8.40 7.86 2dsmA6 ASP 27 HA 0.05 0.26 0.92 -0.75 4.63 5.10 2dsmA6 ASP 27 HB2 0.07 0.03 -0.03 -0.04 2.71 2.73 2dsmA6 ASP 27 HB3 0.03 -0.13 0.06 -0.04 2.70 2.62 2dsmA6 GLU 28 H 0.01 0.18 0.11 -0.55 8.60 8.36 2dsmA6 GLU 28 HA -0.02 0.13 0.44 -0.75 4.29 4.09 2dsmA6 GLU 28 HB2 -0.00 -0.06 0.14 -0.04 2.09 2.13 2dsmA6 GLU 28 HB3 -0.02 0.04 -0.10 -0.04 1.99 1.87 2dsmA6 GLU 28 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 2dsmA6 GLU 28 HG3 -0.02 0.10 -0.10 -0.04 2.34 2.28 2dsmA6 VAL 29 H -0.06 0.63 0.33 -0.55 8.24 8.59 2dsmA6 VAL 29 HA -0.03 0.02 0.73 -0.75 4.13 4.10 2dsmA6 VAL 29 HB -0.25 0.03 -0.12 -0.04 2.12 1.75 2dsmA6 VAL 29 HG13 -0.15 -0.01 -0.29 -0.04 0.97 0.48 2dsmA6 VAL 29 HG23 -0.05 -0.04 -0.16 -0.04 0.95 0.67 2dsmA6 THR 30 H -0.01 0.11 0.16 -0.55 8.28 7.99 2dsmA6 THR 30 HA -0.03 0.32 0.87 -0.75 4.39 4.81 2dsmA6 THR 30 HB 0.00 0.05 0.12 -0.04 4.32 4.45 2dsmA6 THR 30 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.07 2dsmA6 PRO 31 HA 0.10 0.12 0.42 -0.51 4.44 4.57 2dsmA6 PRO 31 HB2 0.03 0.03 -0.01 -0.04 2.28 2.28 2dsmA6 PRO 31 HB3 0.05 0.05 0.14 -0.04 2.02 2.21 2dsmA6 PRO 31 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 2dsmA6 PRO 31 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 2dsmA6 PRO 31 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2dsmA6 PRO 31 HD3 -0.00 0.24 0.21 -0.04 3.65 4.06 2dsmA6 VAL 32 H 0.03 -0.06 -0.84 -0.55 8.24 6.83 2dsmA6 VAL 32 HA 0.03 0.19 0.69 -0.75 4.13 4.29 2dsmA6 VAL 32 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 2dsmA6 VAL 32 HG13 0.01 0.00 0.07 -0.04 0.97 1.02 2dsmA6 VAL 32 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.85 2dsmA6 ASP 33 H 0.06 0.53 -0.13 -0.55 8.40 8.32 2dsmA6 ASP 33 HA 0.04 0.18 0.86 -0.75 4.63 4.96 2dsmA6 ASP 33 HB2 0.07 0.05 0.03 -0.04 2.71 2.82 2dsmA6 ASP 33 HB3 0.05 -0.08 0.10 -0.04 2.70 2.73 2dsmA6 ASP 34 H 0.06 0.10 0.16 -0.55 8.40 8.17 2dsmA6 ASP 34 HA 0.05 0.25 0.88 -0.75 4.63 5.05 2dsmA6 ASP 34 HB2 0.03 -0.12 0.20 -0.04 2.71 2.78 2dsmA6 ASP 34 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2dsmA6 TYR 35 H -0.06 0.35 0.17 -0.55 8.29 8.20 2dsmA6 TYR 35 HA 0.01 0.09 0.96 -0.75 4.56 4.87 2dsmA6 TYR 35 HB2 0.01 -0.04 -0.19 -0.04 3.06 2.79 2dsmA6 TYR 35 HB3 0.01 -0.04 -0.33 -0.04 2.98 2.58 2dsmA6 TYR 35 HD2 0.01 -0.00 -0.30 -0.04 7.15 6.82 2dsmA6 TYR 35 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 2dsmA6 VAL 36 H 0.11 0.64 0.27 -0.55 8.24 8.71 2dsmA6 VAL 36 HA -0.11 0.21 0.94 -0.75 4.13 4.42 2dsmA6 VAL 36 HB 0.04 -0.04 0.05 -0.04 2.12 2.14 2dsmA6 VAL 36 HG13 0.04 0.02 -0.14 -0.04 0.97 0.84 2dsmA6 VAL 36 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 2dsmA6 ILE 37 H 0.02 0.21 0.08 -0.55 8.25 8.01 2dsmA6 ILE 37 HA 0.12 0.26 0.85 -0.75 4.18 4.65 2dsmA6 ILE 37 HB 0.07 0.01 0.02 -0.04 1.89 1.95 2dsmA6 ILE 37 HG12 0.22 -0.01 -0.28 -0.04 1.49 1.39 2dsmA6 ILE 37 HG13 0.28 -0.04 -0.21 -0.04 1.21 1.21 2dsmA6 ILE 37 HG23 0.09 -0.02 -0.61 -0.04 0.93 0.36 2dsmA6 ILE 37 HD13 0.18 0.03 -0.15 -0.04 0.88 0.90 2dsmA6 ASP 38 H 0.11 0.73 0.17 -0.55 8.40 8.86 2dsmA6 ASP 38 HA 0.29 0.18 0.85 -0.75 4.63 5.19 2dsmA6 ASP 38 HB2 0.21 0.03 0.05 -0.04 2.71 2.95 2dsmA6 ASP 38 HB3 0.22 0.06 0.23 -0.04 2.70 3.17 2dsmA6 GLY 39 H 0.20 0.40 -0.13 -0.55 8.43 8.35 2dsmA6 GLY 39 HA2 0.12 0.10 0.38 -0.51 4.01 4.10 2dsmA6 GLY 39 HA3 0.22 -0.03 0.32 -0.51 4.01 4.01 2dsmA6 GLY 40 H 0.13 0.35 -0.65 -0.55 8.43 7.71 2dsmA6 GLY 40 HA2 0.07 0.11 0.51 -0.51 4.01 4.18 2dsmA6 GLY 40 HA3 0.07 0.07 0.11 -0.51 4.01 3.75 2dsmA6 GLU 41 H 0.11 0.22 0.10 -0.55 8.60 8.48 2dsmA6 GLU 41 HA 0.06 0.15 0.74 -0.75 4.29 4.49 2dsmA6 GLU 41 HB2 0.10 0.06 0.18 -0.04 2.09 2.38 2dsmA6 GLU 41 HB3 -0.14 -0.01 -0.05 -0.04 1.99 1.75 2dsmA6 GLU 41 HG2 0.18 0.02 0.02 -0.04 2.34 2.52 2dsmA6 GLU 41 HG3 0.16 0.04 0.04 -0.04 2.34 2.54 2dsmA6 ILE 42 H 0.04 0.25 0.17 -0.55 8.25 8.15 2dsmA6 ILE 42 HA 0.11 0.12 0.65 -0.75 4.18 4.31 2dsmA6 ILE 42 HB -0.00 0.21 0.23 -0.04 1.89 2.29 2dsmA6 ILE 42 HG12 0.09 -0.03 -0.15 -0.04 1.49 1.36 2dsmA6 ILE 42 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 2dsmA6 ILE 42 HG23 0.00 -0.05 -0.29 -0.04 0.93 0.55 2dsmA6 ILE 42 HD13 -0.09 0.02 -0.01 -0.04 0.88 0.76 2dsmA6 ILE 43 H 0.09 0.61 0.26 -0.55 8.25 8.66 2dsmA6 ILE 43 HA 0.04 -0.19 0.85 -0.75 4.18 4.12 2dsmA6 ILE 43 HB -0.00 0.02 0.09 -0.04 1.89 1.96 2dsmA6 ILE 43 HG12 -0.73 0.02 -0.05 -0.04 1.49 0.69 2dsmA6 ILE 43 HG13 -0.37 0.12 -0.46 -0.04 1.21 0.45 2dsmA6 ILE 43 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 2dsmA6 ILE 43 HD13 -0.14 0.04 -0.07 -0.04 0.88 0.66 2dsmA6 LEU 44 H 0.07 0.02 0.19 -0.55 8.37 8.10 2dsmA6 LEU 44 HA 0.10 0.32 0.80 -0.75 4.35 4.82 2dsmA6 LEU 44 HB2 0.03 -0.08 0.18 -0.04 1.64 1.73 2dsmA6 LEU 44 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 2dsmA6 LEU 44 HG 0.04 -0.09 0.09 -0.04 1.64 1.65 2dsmA6 LEU 44 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 2dsmA6 LEU 44 HD23 0.05 0.05 -0.02 -0.04 0.89 0.94 2dsmA6 ARG 45 H 0.05 0.61 0.32 -0.55 8.46 8.88 2dsmA6 ARG 45 HA 0.04 0.06 0.42 -0.75 4.34 4.10 2dsmA6 ARG 45 HB2 0.03 0.08 0.16 -0.04 1.90 2.12 2dsmA6 ARG 45 HB3 0.02 0.05 0.02 -0.04 1.80 1.85 2dsmA6 ARG 45 HG2 0.02 -0.00 -0.07 -0.04 1.67 1.57 2dsmA6 ARG 45 HG3 0.01 0.06 -0.01 -0.04 1.67 1.69 2dsmA6 ARG 45 HD2 0.03 -0.09 0.07 -0.04 3.22 3.18 2dsmA6 ARG 45 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 2dsmA6 GLU 46 H 0.02 -0.02 -0.58 -0.55 8.60 7.47 2dsmA6 GLU 46 HA -0.00 0.17 0.41 -0.75 4.29 4.11 2dsmA6 GLU 46 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.96 2dsmA6 GLU 46 HB3 -0.06 0.09 0.05 -0.04 1.99 2.03 2dsmA6 GLU 46 HG2 -0.01 -0.12 0.07 -0.04 2.34 2.24 2dsmA6 GLU 46 HG3 -0.05 0.06 0.03 -0.04 2.34 2.35 2dsmA6 ASN 47 H 0.03 0.23 -0.14 -0.55 8.53 8.10 2dsmA6 ASN 47 HA 0.06 0.27 0.87 -0.75 4.76 5.20 2dsmA6 ASN 47 HB2 0.13 -0.07 0.05 -0.04 2.88 2.95 2dsmA6 ASN 47 HB3 0.17 0.04 0.14 -0.04 2.79 3.10 2dsmA6 ASN 47 HD21 0.13 0.02 0.01 -0.04 7.03 7.15 2dsmA6 ASN 47 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.66 2dsmA6 LEU 48 H 0.05 0.19 -0.22 -0.55 8.37 7.85 2dsmA6 LEU 48 HA 0.08 0.02 0.30 -0.75 4.35 4.00 2dsmA6 LEU 48 HB2 0.05 0.17 -0.10 -0.04 1.64 1.71 2dsmA6 LEU 48 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 2dsmA6 LEU 48 HG 0.07 -0.03 -0.26 -0.04 1.64 1.37 2dsmA6 LEU 48 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 2dsmA6 LEU 48 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2dsmA6 GLU 49 H 0.05 0.22 -0.18 -0.55 8.60 8.13 2dsmA6 GLU 49 HA 0.04 0.07 0.23 -0.75 4.29 3.87 2dsmA6 GLU 49 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 2dsmA6 GLU 49 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 2dsmA6 GLU 49 HG2 0.03 0.01 0.02 -0.04 2.34 2.35 2dsmA6 GLU 49 HG3 0.03 0.00 0.06 -0.04 2.34 2.38 2dsmA6 ARG 50 H 0.06 0.12 -0.38 -0.55 8.46 7.71 2dsmA6 ARG 50 HA 0.02 0.13 0.50 -0.75 4.34 4.22 2dsmA6 ARG 50 HB2 0.04 -0.00 0.06 -0.04 1.90 1.96 2dsmA6 ARG 50 HB3 0.08 0.07 0.08 -0.04 1.80 1.99 2dsmA6 ARG 50 HG2 0.05 0.01 -0.02 -0.04 1.67 1.68 2dsmA6 ARG 50 HG3 0.03 0.01 -0.18 -0.04 1.67 1.49 2dsmA6 ARG 50 HD2 0.01 -0.01 0.08 -0.04 3.22 3.26 2dsmA6 ARG 50 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 2dsmA6 TYR 51 H 0.14 0.36 -0.09 -0.55 8.29 8.14 2dsmA6 TYR 51 HA -0.11 0.08 0.46 -0.75 4.56 4.24 2dsmA6 TYR 51 HB2 -0.09 0.02 0.12 -0.04 3.06 3.06 2dsmA6 TYR 51 HB3 -0.06 0.03 0.17 -0.04 2.98 3.09 2dsmA6 TYR 51 HD2 -0.36 0.01 -0.08 -0.04 7.15 6.68 2dsmA6 TYR 51 HE2 -0.65 0.02 0.01 -0.04 6.85 6.19 2dsmA6 LEU 52 H 0.11 0.75 0.01 -0.55 8.37 8.70 2dsmA6 LEU 52 HA -0.04 -0.22 0.53 -0.75 4.35 3.87 2dsmA6 LEU 52 HB2 0.03 0.09 0.06 -0.04 1.64 1.78 2dsmA6 LEU 52 HB3 0.01 0.03 -0.00 -0.04 1.64 1.63 2dsmA6 LEU 52 HG 0.12 0.09 0.02 -0.04 1.64 1.83 2dsmA6 LEU 52 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.87 2dsmA6 LEU 52 HD23 0.12 -0.02 -0.00 -0.04 0.89 0.94 2dsmA6 ARG 53 H -0.02 0.36 -0.34 -0.55 8.46 7.91 2dsmA6 ARG 53 HA -0.04 -0.01 0.31 -0.75 4.34 3.84 2dsmA6 ARG 53 HB2 -0.01 0.10 0.20 -0.04 1.90 2.15 2dsmA6 ARG 53 HB3 -0.03 0.25 0.21 -0.04 1.80 2.19 2dsmA6 ARG 53 HG2 -0.04 0.04 -0.17 -0.04 1.67 1.46 2dsmA6 ARG 53 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2dsmA6 ARG 53 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.11 2dsmA6 ARG 53 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2dsmA6 GLU 54 H -0.15 0.28 -0.45 -0.55 8.60 7.74 2dsmA6 GLU 54 HA -0.12 0.10 0.71 -0.75 4.29 4.23 2dsmA6 GLU 54 HB2 -0.25 0.05 0.19 -0.04 2.09 2.04 2dsmA6 GLU 54 HB3 -0.23 -0.04 -0.01 -0.04 1.99 1.67 2dsmA6 GLU 54 HG2 -0.10 -0.06 0.02 -0.04 2.34 2.16 2dsmA6 GLU 54 HG3 -0.09 0.01 0.04 -0.04 2.34 2.26 2dsmA6 GLN 55 H -0.33 0.51 0.13 -0.55 8.47 8.23 2dsmA6 GLN 55 HA -0.23 0.14 0.46 -0.75 4.36 3.97 2dsmA6 GLN 55 HB2 -0.56 0.02 0.10 -0.04 2.15 1.67 2dsmA6 GLN 55 HB3 -0.39 -0.09 0.21 -0.04 2.02 1.71 2dsmA6 GLN 55 HG2 -0.05 0.02 0.03 -0.04 2.40 2.36 2dsmA6 GLN 55 HG3 -0.17 -0.69 -0.09 -0.04 2.39 1.40 2dsmA6 GLN 55 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.85 2dsmA6 GLN 55 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.62 2dsmA6 LEU 56 H -0.17 0.02 0.23 -0.55 8.37 7.92 2dsmA6 LEU 56 HA -0.19 -0.12 0.32 -0.75 4.35 3.60 2dsmA6 LEU 56 HB2 -0.15 0.23 -0.10 -0.04 1.64 1.58 2dsmA6 LEU 56 HB3 -0.16 -0.07 0.24 -0.04 1.64 1.60 2dsmA6 LEU 56 HG -0.08 0.56 -0.14 -0.04 1.64 1.93 2dsmA6 LEU 56 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2dsmA6 LEU 56 HD23 -0.02 -0.06 -0.01 -0.04 0.89 0.76 2dsmA6 GLY 57 H -0.28 -0.09 -0.33 -0.55 8.43 7.19 2dsmA6 GLY 57 HA2 -0.50 0.24 0.74 -0.51 4.01 3.97 2dsmA6 GLY 57 HA3 -0.25 0.10 0.10 -0.51 4.01 3.46 2dsmA6 PHE 58 H -0.27 -0.11 -0.07 -0.55 8.34 7.33 2dsmA6 PHE 58 HA 0.11 -0.14 -0.29 -0.75 4.62 3.55 2dsmA6 PHE 58 HB2 0.22 0.23 -0.15 -0.04 3.15 3.40 2dsmA6 PHE 58 HB3 0.09 -0.09 0.08 -0.04 3.06 3.09 2dsmA6 PHE 58 HD2 0.28 -0.03 -0.13 -0.04 7.28 7.36 2dsmA6 PHE 58 HE2 0.13 0.01 -0.06 -0.04 7.38 7.41 2dsmA6 PHE 58 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 2dsmA6 GLU 59 H 0.29 0.10 0.10 -0.55 8.60 8.54 2dsmA6 GLU 59 HA 0.18 0.22 0.93 -0.75 4.29 4.86 2dsmA6 GLU 59 HB2 0.11 -0.05 -0.08 -0.04 2.09 2.03 2dsmA6 GLU 59 HB3 0.08 0.02 0.13 -0.04 1.99 2.18 2dsmA6 GLU 59 HG2 0.05 -0.00 -0.08 -0.04 2.34 2.28 2dsmA6 GLU 59 HG3 0.05 -0.02 -0.26 -0.04 2.34 2.08 2dsmA6 PHE 60 H 0.29 0.25 -0.01 -0.55 8.34 8.31 2dsmA6 PHE 60 HA 0.06 0.10 0.81 -0.75 4.62 4.83 2dsmA6 PHE 60 HB2 0.02 0.06 0.11 -0.04 3.15 3.30 2dsmA6 PHE 60 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.97 2dsmA6 PHE 60 HD2 0.08 0.13 -0.09 -0.04 7.28 7.36 2dsmA6 PHE 60 HE2 0.26 -0.04 -0.06 -0.04 7.38 7.50 2dsmA6 PHE 60 HZ 0.15 -0.02 -0.02 -0.04 7.32 7.38 2dsmA6 LYS 61 H -0.06 0.20 0.21 -0.55 8.42 8.21 2dsmA6 LYS 61 HA 0.05 0.21 0.95 -0.75 4.32 4.77 2dsmA6 LYS 61 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.83 2dsmA6 LYS 61 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 2dsmA6 LYS 61 HG2 0.02 -0.01 -0.34 -0.04 1.46 1.09 2dsmA6 LYS 61 HG3 0.01 0.00 -0.07 -0.04 1.46 1.36 2dsmA6 LYS 61 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2dsmA6 LYS 61 HD3 0.05 0.15 -0.12 -0.04 1.68 1.72 2dsmA6 LYS 61 HE2 0.04 -0.03 -0.14 -0.04 2.99 2.82 2dsmA6 LYS 61 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2dsmA6 ASN 62 H 0.01 0.29 0.19 -0.55 8.53 8.47 2dsmA6 ASN 62 HA -0.06 0.18 0.67 -0.75 4.76 4.80 2dsmA6 ASN 62 HB2 -0.03 0.06 0.00 -0.04 2.88 2.88 2dsmA6 ASN 62 HB3 -0.13 -0.25 0.13 -0.04 2.79 2.49 2dsmA6 ASN 62 HD21 -0.25 -0.13 0.12 -0.04 7.03 6.74 2dsmA6 ASN 62 HD22 -0.22 0.05 0.02 -0.04 7.74 7.55 2dsmA6 ALA 63 H -0.06 0.17 0.17 -0.55 8.40 8.12 2dsmA6 ALA 63 HA -0.02 0.19 0.53 -0.75 4.34 4.30 2dsmA6 ALA 63 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 2dsmA6 GLN 64 H -0.03 -0.01 -0.17 -0.55 8.47 7.71 2dsmA6 GLN 64 HA 0.03 -0.01 0.27 -0.75 4.36 3.88 2dsmA6 GLN 64 HB2 0.01 0.17 -0.35 -0.04 2.15 1.95 2dsmA6 GLN 64 HB3 0.03 0.03 0.27 -0.04 2.02 2.31 2dsmA6 GLN 64 HG2 0.03 0.05 -0.01 -0.04 2.40 2.43 2dsmA6 GLN 64 HG3 0.05 -0.02 0.04 -0.04 2.39 2.41 2dsmA6 GLN 64 HE21 0.03 0.06 -0.06 -0.04 6.97 6.96 2dsmA6 GLN 64 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.61 2dsmA6 LEU 65 H 0.01 0.01 -0.14 -0.55 8.37 7.69 2dsmA6 LEU 65 HA 0.02 0.24 0.38 -0.75 4.35 4.24 2dsmA6 LEU 65 HB2 0.00 0.01 0.01 -0.04 1.64 1.61 2dsmA6 LEU 65 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 2dsmA6 LEU 65 HG 0.02 0.07 0.11 -0.04 1.64 1.80 2dsmA6 LEU 65 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2dsmA6 LEU 65 HD23 0.06 0.00 -0.03 -0.04 0.89 0.87 2dsmA6 GLU 66 H 0.06 -0.05 -0.69 -0.55 8.60 7.37 2dsmA6 GLU 66 HA 0.09 0.01 0.13 -0.75 4.29 3.76 2dsmA6 GLU 66 HB2 0.04 0.05 -0.32 -0.04 2.09 1.83 2dsmA6 GLU 66 HB3 0.03 0.13 0.19 -0.04 1.99 2.31 2dsmA6 GLU 66 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 2dsmA6 GLU 66 HG3 0.06 -0.04 0.13 -0.04 2.34 2.44 2dsmA6 HIS 67 H 0.12 -0.09 -0.52 -0.55 8.41 7.38 2dsmA6 HIS 67 HA -0.13 0.15 0.69 -0.75 4.63 4.58 2dsmA6 HIS 67 HB2 -0.04 0.03 -0.02 -0.04 3.26 3.19 2dsmA6 HIS 67 HB3 -0.02 -0.08 0.09 -0.04 3.20 3.14 2dsmA6 HIS 67 HD2 -0.01 0.03 -0.27 -0.04 6.97 6.68 2dsmA6 HIS 67 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.65 2dsmA6 HIS 68 H -0.42 0.23 0.08 -0.55 8.41 7.76 2dsmA6 HIS 68 HA 0.17 -0.05 0.16 -0.75 4.63 4.15 2dsmA6 HIS 68 HB2 0.06 0.01 -0.07 -0.04 3.26 3.22 2dsmA6 HIS 68 HB3 0.03 0.04 0.06 -0.04 3.20 3.30 2dsmA6 HIS 68 HD2 0.01 -0.02 0.05 -0.04 6.97 6.96 2dsmA6 HIS 68 HE1 -0.05 0.01 0.03 -0.04 7.75 7.69 2dsmA6 HIS 69 H 0.39 0.10 0.17 -0.55 8.41 8.53 2dsmA6 HIS 69 HA 0.20 0.16 0.89 -0.75 4.63 5.13 2dsmA6 HIS 69 HB2 0.13 0.03 -0.04 -0.04 3.26 3.35 2dsmA6 HIS 69 HB3 0.13 0.05 0.05 -0.04 3.20 3.39 2dsmA6 HIS 69 HD2 0.06 0.05 -0.06 -0.04 6.97 6.98 2dsmA6 HIS 69 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.74 2dsmA6 HIS 70 H 0.29 0.19 0.08 -0.55 8.41 8.43 2dsmA6 HIS 70 HA 0.04 0.05 0.29 -0.75 4.63 4.27 2dsmA6 HIS 70 HB2 0.08 0.04 0.10 -0.04 3.26 3.44 2dsmA6 HIS 70 HB3 0.07 0.02 0.21 -0.04 3.20 3.45 2dsmA6 HIS 70 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2dsmA6 HIS 70 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.59 2dsmA6 HIS 71 H -0.03 0.36 0.36 -0.55 8.41 8.57 2dsmA6 HIS 71 HA -0.05 0.18 0.78 -0.75 4.63 4.78 2dsmA6 HIS 71 HB2 -0.09 0.00 0.01 -0.04 3.26 3.14 2dsmA6 HIS 71 HB3 -0.13 0.00 0.06 -0.04 3.20 3.09 2dsmA6 HIS 71 HD2 -0.04 0.01 0.08 -0.04 6.97 6.97 2dsmA6 HIS 71 HE1 -0.09 0.02 0.01 -0.04 7.75 7.63 2dsmA6 HIS 72 H -0.29 0.07 -0.09 -0.55 8.41 7.55 2dsmA6 HIS 72 HA -0.30 0.26 0.54 -0.75 4.63 4.38 2dsmA6 HIS 72 HB2 -0.22 0.09 -0.13 -0.04 3.26 2.97 2dsmA6 HIS 72 HB3 -0.18 -0.03 0.00 -0.04 3.20 2.95 2dsmA6 HIS 72 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.83 2dsmA6 HIS 72 HE1 -0.07 0.00 0.01 -0.04 7.75 7.65