============================================================================= 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. TYR 3 0.840 1.423 3.837 6.693 -99.200 -91.000 TYR 6 0.840 -9.935 4.357 2.593 -99.200 -91.000 PHE 15 1.000 1.024 -8.411 2.057 -99.200 -91.000 HIS 16 0.900 -5.632 -10.650 3.312 -99.200 -91.000 PHE 17 1.000 -6.302 -8.358 -6.848 -99.200 -91.000 TYR 20 0.840 6.349 -8.590 -4.555 -99.200 -91.000 HIS 31 0.900 -1.733 10.451 -7.455 -99.200 -91.000 TRP 43 1.040 0.734 -0.571 5.062 -99.200 -91.000 TRP6 43 1.020 -0.091 -2.597 4.077 -99.200 -91.000 PHE 44 1.000 1.451 -3.138 -1.153 -99.200 -91.000 TRP 51 1.040 3.329 -12.981 3.185 -99.200 -91.000 TRP6 51 1.020 5.473 -12.764 2.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sanA13 MET 6 H -0.03 0.01 0.08 -0.55 8.47 7.98 1sanA13 MET 6 HA -0.07 -0.05 0.19 -0.75 4.52 3.84 1sanA13 MET 6 HB2 -0.13 -0.08 0.07 -0.04 2.15 1.97 1sanA13 MET 6 HB3 -0.05 -0.01 0.07 -0.04 2.03 2.00 1sanA13 MET 6 HG2 -0.02 0.03 0.02 -0.04 2.63 2.61 1sanA13 MET 6 HG3 -0.07 0.02 -0.17 -0.04 2.56 2.31 1sanA13 MET 6 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1sanA13 THR 7 H -0.21 0.25 0.20 -0.55 8.28 7.97 1sanA13 THR 7 HA -0.09 0.14 0.62 -0.75 4.39 4.30 1sanA13 THR 7 HB -0.04 -0.03 -0.10 -0.04 4.32 4.11 1sanA13 THR 7 HG23 0.03 0.05 0.08 -0.04 1.22 1.34 1sanA13 TYR 8 H 0.13 0.34 0.22 -0.55 8.29 8.43 1sanA13 TYR 8 HA -0.00 0.12 0.67 -0.75 4.56 4.59 1sanA13 TYR 8 HB2 0.06 0.03 -0.01 -0.04 3.06 3.11 1sanA13 TYR 8 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.97 1sanA13 TYR 8 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 1sanA13 TYR 8 HE2 0.15 0.01 -0.15 -0.04 6.85 6.82 1sanA13 THR 9 H 0.07 0.12 0.14 -0.55 8.28 8.07 1sanA13 THR 9 HA 0.07 0.29 0.82 -0.75 4.39 4.81 1sanA13 THR 9 HB 0.05 0.13 0.03 -0.04 4.32 4.49 1sanA13 THR 9 HG23 0.08 -0.02 0.03 -0.04 1.22 1.26 1sanA13 ARG 10 H 0.05 0.22 0.16 -0.55 8.46 8.33 1sanA13 ARG 10 HA 0.01 0.14 0.28 -0.75 4.34 4.02 1sanA13 ARG 10 HB2 0.03 0.06 0.16 -0.04 1.90 2.11 1sanA13 ARG 10 HB3 0.05 -0.03 0.15 -0.04 1.80 1.94 1sanA13 ARG 10 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1sanA13 ARG 10 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 1sanA13 ARG 10 HD2 0.03 0.02 -0.05 -0.04 3.22 3.19 1sanA13 ARG 10 HD3 0.03 -0.04 -0.35 -0.04 3.22 2.82 1sanA13 TYR 11 H 0.12 0.11 0.02 -0.55 8.29 7.99 1sanA13 TYR 11 HA -0.04 0.11 0.42 -0.75 4.56 4.29 1sanA13 TYR 11 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 1sanA13 TYR 11 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.96 1sanA13 TYR 11 HD2 -0.03 -0.02 0.01 -0.04 7.15 7.07 1sanA13 TYR 11 HE2 -0.03 0.10 -0.00 -0.04 6.85 6.88 1sanA13 GLN 12 H -0.19 0.04 -0.29 -0.55 8.47 7.47 1sanA13 GLN 12 HA -0.74 0.09 0.37 -0.75 4.36 3.33 1sanA13 GLN 12 HB2 -0.09 -0.03 0.15 -0.04 2.15 2.13 1sanA13 GLN 12 HB3 -0.17 0.03 0.01 -0.04 2.02 1.85 1sanA13 GLN 12 HG2 -0.17 0.11 0.06 -0.04 2.40 2.36 1sanA13 GLN 12 HG3 -0.04 -0.06 0.07 -0.04 2.39 2.32 1sanA13 GLN 12 HE21 0.03 0.68 -0.06 -0.04 6.97 7.58 1sanA13 GLN 12 HE22 0.00 0.14 -0.15 -0.04 7.69 7.65 1sanA13 THR 13 H -0.18 0.56 -0.13 -0.55 8.28 7.98 1sanA13 THR 13 HA -0.51 -0.02 0.36 -0.75 4.39 3.47 1sanA13 THR 13 HB -0.06 0.12 0.13 -0.04 4.32 4.47 1sanA13 THR 13 HG23 0.10 -0.01 -0.06 -0.04 1.22 1.21 1sanA13 LEU 14 H -0.17 0.60 -0.15 -0.55 8.37 8.10 1sanA13 LEU 14 HA -0.11 0.00 0.43 -0.75 4.35 3.92 1sanA13 LEU 14 HB2 -0.05 0.04 0.20 -0.04 1.64 1.79 1sanA13 LEU 14 HB3 -0.05 0.04 0.13 -0.04 1.64 1.72 1sanA13 LEU 14 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1sanA13 LEU 14 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1sanA13 LEU 14 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1sanA13 GLU 15 H -0.36 0.67 0.01 -0.55 8.60 8.37 1sanA13 GLU 15 HA -0.12 0.02 0.35 -0.75 4.29 3.78 1sanA13 GLU 15 HB2 -0.22 0.01 0.09 -0.04 2.09 1.92 1sanA13 GLU 15 HB3 -0.40 0.05 0.12 -0.04 1.99 1.71 1sanA13 GLU 15 HG2 -0.10 -0.03 -0.11 -0.04 2.34 2.06 1sanA13 GLU 15 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.28 1sanA13 LEU 16 H -0.50 0.68 -0.11 -0.55 8.37 7.89 1sanA13 LEU 16 HA -0.46 -0.03 0.45 -0.75 4.35 3.55 1sanA13 LEU 16 HB2 -1.31 0.14 0.17 -0.04 1.64 0.60 1sanA13 LEU 16 HB3 -3.14 -0.04 -0.04 -0.04 1.64 -1.63 1sanA13 LEU 16 HG -0.61 0.04 0.01 -0.04 1.64 1.04 1sanA13 LEU 16 HD13 -1.34 -0.04 -0.23 -0.04 0.93 -0.72 1sanA13 LEU 16 HD23 -0.45 -0.03 -0.03 -0.04 0.89 0.34 1sanA13 GLU 17 H -0.32 0.68 -0.10 -0.55 8.60 8.31 1sanA13 GLU 17 HA 0.25 0.02 0.49 -0.75 4.29 4.30 1sanA13 GLU 17 HB2 -0.02 0.18 0.15 -0.04 2.09 2.37 1sanA13 GLU 17 HB3 -0.08 0.01 0.05 -0.04 1.99 1.92 1sanA13 GLU 17 HG2 0.22 -0.02 0.05 -0.04 2.34 2.55 1sanA13 GLU 17 HG3 0.35 -0.03 0.00 -0.04 2.34 2.62 1sanA13 LYS 18 H -0.12 0.66 -0.02 -0.55 8.42 8.38 1sanA13 LYS 18 HA -0.06 0.00 0.51 -0.75 4.32 4.02 1sanA13 LYS 18 HB2 -0.08 -0.02 0.10 -0.04 1.87 1.83 1sanA13 LYS 18 HB3 -0.07 0.10 0.18 -0.04 1.79 1.96 1sanA13 LYS 18 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.17 1sanA13 LYS 18 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.38 1sanA13 LYS 18 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1sanA13 LYS 18 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1sanA13 LYS 18 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1sanA13 LYS 18 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1sanA13 GLU 19 H -0.02 0.54 -0.26 -0.55 8.60 8.32 1sanA13 GLU 19 HA 0.24 -0.03 0.63 -0.75 4.29 4.37 1sanA13 GLU 19 HB2 0.13 -0.02 0.10 -0.04 2.09 2.25 1sanA13 GLU 19 HB3 0.22 0.09 0.16 -0.04 1.99 2.42 1sanA13 GLU 19 HG2 0.41 0.13 -0.21 -0.04 2.34 2.63 1sanA13 GLU 19 HG3 0.32 -0.09 0.09 -0.04 2.34 2.63 1sanA13 PHE 20 H 0.18 0.64 0.06 -0.55 8.34 8.67 1sanA13 PHE 20 HA 0.06 0.13 0.33 -0.75 4.62 4.39 1sanA13 PHE 20 HB2 0.10 0.00 0.15 -0.04 3.15 3.36 1sanA13 PHE 20 HB3 0.19 0.04 0.14 -0.04 3.06 3.39 1sanA13 PHE 20 HD2 -0.20 -0.01 -0.08 -0.04 7.28 6.94 1sanA13 PHE 20 HE2 -0.45 0.03 0.00 -0.04 7.38 6.92 1sanA13 PHE 20 HZ -1.10 -0.03 -0.04 -0.04 7.32 6.10 1sanA13 HIS 21 H 0.42 0.62 -0.19 -0.55 8.41 8.71 1sanA13 HIS 21 HA 0.08 -0.03 0.47 -0.75 4.63 4.40 1sanA13 HIS 21 HB2 0.12 0.10 0.10 -0.04 3.26 3.54 1sanA13 HIS 21 HB3 0.11 -0.07 0.02 -0.04 3.20 3.21 1sanA13 HIS 21 HD2 0.28 -0.01 -0.03 -0.04 6.97 7.17 1sanA13 HIS 21 HE1 0.08 -0.04 -0.02 -0.04 7.75 7.73 1sanA13 PHE 22 H 0.27 0.42 -0.39 -0.55 8.34 8.08 1sanA13 PHE 22 HA 0.02 0.01 0.62 -0.75 4.62 4.52 1sanA13 PHE 22 HB2 0.05 -0.04 0.10 -0.04 3.15 3.22 1sanA13 PHE 22 HB3 0.04 0.11 0.35 -0.04 3.06 3.52 1sanA13 PHE 22 HD2 0.02 -0.01 0.04 -0.04 7.28 7.29 1sanA13 PHE 22 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.29 1sanA13 PHE 22 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.22 1sanA13 ASN 23 H 0.15 0.57 0.26 -0.55 8.53 8.96 1sanA13 ASN 23 HA -0.29 0.09 0.78 -0.75 4.76 4.59 1sanA13 ASN 23 HB2 -0.20 0.00 0.04 -0.04 2.88 2.68 1sanA13 ASN 23 HB3 0.11 -0.01 0.04 -0.04 2.79 2.89 1sanA13 ASN 23 HD21 0.03 0.01 -0.33 -0.04 7.03 6.70 1sanA13 ASN 23 HD22 -0.22 -0.12 -0.60 -0.04 7.74 6.77 1sanA13 ARG 24 H -0.20 0.01 0.14 -0.55 8.46 7.87 1sanA13 ARG 24 HA -0.34 0.20 0.79 -0.75 4.34 4.25 1sanA13 ARG 24 HB2 -0.38 -0.04 0.03 -0.04 1.90 1.47 1sanA13 ARG 24 HB3 -1.01 -0.02 0.05 -0.04 1.80 0.78 1sanA13 ARG 24 HG2 -0.44 0.07 -0.42 -0.04 1.67 0.83 1sanA13 ARG 24 HG3 -0.44 -0.05 -0.06 -0.04 1.67 1.08 1sanA13 ARG 24 HD2 -1.60 -0.11 0.01 -0.04 3.22 1.49 1sanA13 ARG 24 HD3 -1.60 0.10 0.04 -0.04 3.22 1.72 1sanA13 TYR 25 H -0.15 0.07 0.08 -0.55 8.29 7.74 1sanA13 TYR 25 HA -0.18 0.15 0.86 -0.75 4.56 4.64 1sanA13 TYR 25 HB2 -0.10 -0.03 0.09 -0.04 3.06 2.98 1sanA13 TYR 25 HB3 -0.09 0.03 -0.05 -0.04 2.98 2.83 1sanA13 TYR 25 HD2 -0.08 -0.04 -0.03 -0.04 7.15 6.97 1sanA13 TYR 25 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 1sanA13 LEU 26 H -0.24 0.21 0.08 -0.55 8.37 7.87 1sanA13 LEU 26 HA -0.13 0.06 0.55 -0.75 4.35 4.08 1sanA13 LEU 26 HB2 -0.26 0.02 0.08 -0.04 1.64 1.44 1sanA13 LEU 26 HB3 -0.15 0.02 -0.06 -0.04 1.64 1.40 1sanA13 LEU 26 HG -0.67 0.02 -0.22 -0.04 1.64 0.73 1sanA13 LEU 26 HD13 -0.48 0.01 -0.09 -0.04 0.93 0.33 1sanA13 LEU 26 HD23 -0.12 -0.00 -0.18 -0.04 0.89 0.55 1sanA13 THR 27 H -0.05 0.10 0.19 -0.55 8.28 7.96 1sanA13 THR 27 HA -0.03 0.25 0.75 -0.75 4.39 4.61 1sanA13 THR 27 HB -0.02 0.15 0.12 -0.04 4.32 4.53 1sanA13 THR 27 HG23 -0.02 -0.05 0.03 -0.04 1.22 1.14 1sanA13 ARG 28 H -0.02 0.22 0.14 -0.55 8.46 8.24 1sanA13 ARG 28 HA -0.03 0.12 0.25 -0.75 4.34 3.92 1sanA13 ARG 28 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 1sanA13 ARG 28 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.85 1sanA13 ARG 28 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.42 1sanA13 ARG 28 HG3 -0.01 0.03 0.02 -0.04 1.67 1.66 1sanA13 ARG 28 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1sanA13 ARG 28 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1sanA13 ARG 29 H -0.03 0.12 -0.05 -0.55 8.46 7.95 1sanA13 ARG 29 HA -0.05 0.12 0.28 -0.75 4.34 3.94 1sanA13 ARG 29 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 1sanA13 ARG 29 HB3 -0.02 -0.00 0.07 -0.04 1.80 1.80 1sanA13 ARG 29 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1sanA13 ARG 29 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1sanA13 ARG 29 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1sanA13 ARG 29 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1sanA13 ARG 30 H -0.04 0.05 -0.25 -0.55 8.46 7.67 1sanA13 ARG 30 HA -0.03 0.09 0.35 -0.75 4.34 3.99 1sanA13 ARG 30 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.91 1sanA13 ARG 30 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 1sanA13 ARG 30 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 1sanA13 ARG 30 HG3 0.00 0.06 0.00 -0.04 1.67 1.70 1sanA13 ARG 30 HD2 -0.01 -0.09 0.01 -0.04 3.22 3.09 1sanA13 ARG 30 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.22 1sanA13 ARG 31 H -0.06 0.63 -0.20 -0.55 8.46 8.28 1sanA13 ARG 31 HA -0.06 -0.03 0.32 -0.75 4.34 3.82 1sanA13 ARG 31 HB2 -0.07 0.11 -0.04 -0.04 1.90 1.86 1sanA13 ARG 31 HB3 -0.05 0.11 0.06 -0.04 1.80 1.89 1sanA13 ARG 31 HG2 -0.01 -0.04 -0.12 -0.04 1.67 1.46 1sanA13 ARG 31 HG3 -0.02 -0.08 0.03 -0.04 1.67 1.56 1sanA13 ARG 31 HD2 -0.00 -0.07 -0.08 -0.04 3.22 3.03 1sanA13 ARG 31 HD3 -0.10 0.01 -0.07 -0.04 3.22 3.02 1sanA13 ILE 32 H -0.09 0.59 -0.19 -0.55 8.25 8.01 1sanA13 ILE 32 HA -0.16 -0.03 0.56 -0.75 4.18 3.80 1sanA13 ILE 32 HB -0.15 0.13 0.20 -0.04 1.89 2.03 1sanA13 ILE 32 HG12 -0.06 0.08 0.04 -0.04 1.49 1.51 1sanA13 ILE 32 HG13 -0.06 -0.01 0.00 -0.04 1.21 1.10 1sanA13 ILE 32 HG23 -0.49 -0.01 -0.08 -0.04 0.93 0.31 1sanA13 ILE 32 HD13 -0.04 -0.02 0.00 -0.04 0.88 0.79 1sanA13 GLU 33 H -0.14 0.64 0.03 -0.55 8.60 8.58 1sanA13 GLU 33 HA -0.14 0.01 0.35 -0.75 4.29 3.75 1sanA13 GLU 33 HB2 -0.05 0.07 0.31 -0.04 2.09 2.37 1sanA13 GLU 33 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.92 1sanA13 GLU 33 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1sanA13 GLU 33 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 1sanA13 ILE 34 H -0.04 0.75 -0.04 -0.55 8.25 8.36 1sanA13 ILE 34 HA 0.02 0.05 0.49 -0.75 4.18 3.98 1sanA13 ILE 34 HB 0.02 0.00 0.04 -0.04 1.89 1.91 1sanA13 ILE 34 HG12 0.06 -0.03 -0.13 -0.04 1.49 1.35 1sanA13 ILE 34 HG13 0.00 -0.06 -0.08 -0.04 1.21 1.04 1sanA13 ILE 34 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.87 1sanA13 ILE 34 HD13 0.08 0.01 -0.07 -0.04 0.88 0.86 1sanA13 ALA 35 H -0.02 0.63 -0.13 -0.55 8.40 8.34 1sanA13 ALA 35 HA 0.04 -0.11 0.43 -0.75 4.34 3.95 1sanA13 ALA 35 HB3 0.03 0.04 0.17 -0.04 1.41 1.61 1sanA13 HIS 36 H 0.05 0.69 -0.12 -0.55 8.41 8.49 1sanA13 HIS 36 HA 0.01 0.01 0.54 -0.75 4.63 4.44 1sanA13 HIS 36 HB2 0.01 0.12 0.21 -0.04 3.26 3.56 1sanA13 HIS 36 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 1sanA13 HIS 36 HD2 0.01 -0.07 -0.05 -0.04 6.97 6.81 1sanA13 HIS 36 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1sanA13 ALA 37 H 0.11 0.68 0.04 -0.55 8.40 8.68 1sanA13 ALA 37 HA 0.08 -0.00 0.35 -0.75 4.34 4.02 1sanA13 ALA 37 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1sanA13 LEU 38 H 0.05 0.55 -0.23 -0.55 8.37 8.19 1sanA13 LEU 38 HA 0.06 0.02 0.53 -0.75 4.35 4.20 1sanA13 LEU 38 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1sanA13 LEU 38 HB3 -0.09 -0.12 -0.02 -0.04 1.64 1.37 1sanA13 LEU 38 HG -0.04 0.23 -0.00 -0.04 1.64 1.78 1sanA13 LEU 38 HD13 -0.19 -0.04 -0.07 -0.04 0.93 0.59 1sanA13 LEU 38 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 1sanA13 SER 39 H 0.07 0.34 -0.16 -0.55 8.46 8.17 1sanA13 SER 39 HA 0.05 0.11 0.48 -0.75 4.49 4.38 1sanA13 SER 39 HB2 0.01 -0.10 0.17 -0.04 3.95 3.99 1sanA13 SER 39 HB3 0.03 0.11 0.11 -0.04 3.93 4.13 1sanA13 LEU 40 H 0.05 0.53 0.27 -0.55 8.37 8.68 1sanA13 LEU 40 HA -0.02 0.21 0.72 -0.75 4.35 4.52 1sanA13 LEU 40 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 1sanA13 LEU 40 HB3 0.04 -0.21 0.05 -0.04 1.64 1.48 1sanA13 LEU 40 HG -0.00 0.10 -0.32 -0.04 1.64 1.38 1sanA13 LEU 40 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.88 1sanA13 LEU 40 HD23 -0.13 -0.02 0.13 -0.04 0.89 0.83 1sanA13 THR 41 H -0.01 0.17 0.09 -0.55 8.28 7.98 1sanA13 THR 41 HA 0.02 0.26 0.20 -0.75 4.39 4.12 1sanA13 THR 41 HB 0.00 0.11 0.18 -0.04 4.32 4.57 1sanA13 THR 41 HG23 -0.04 0.05 0.06 -0.04 1.22 1.25 1sanA13 GLU 42 H 0.05 0.23 -0.58 -0.55 8.60 7.75 1sanA13 GLU 42 HA 0.04 0.09 0.32 -0.75 4.29 3.99 1sanA13 GLU 42 HB2 0.03 0.07 -0.01 -0.04 2.09 2.14 1sanA13 GLU 42 HB3 0.03 0.15 0.18 -0.04 1.99 2.31 1sanA13 GLU 42 HG2 0.03 0.00 -0.32 -0.04 2.34 2.01 1sanA13 GLU 42 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.19 1sanA13 ARG 43 H 0.04 0.82 0.20 -0.55 8.46 8.96 1sanA13 ARG 43 HA 0.06 0.08 0.40 -0.75 4.34 4.12 1sanA13 ARG 43 HB2 0.04 -0.01 0.10 -0.04 1.90 2.00 1sanA13 ARG 43 HB3 0.05 0.04 0.05 -0.04 1.80 1.89 1sanA13 ARG 43 HG2 0.03 0.00 0.08 -0.04 1.67 1.74 1sanA13 ARG 43 HG3 0.03 0.07 0.19 -0.04 1.67 1.92 1sanA13 ARG 43 HD2 0.02 0.02 0.05 -0.04 3.22 3.28 1sanA13 ARG 43 HD3 0.02 0.02 0.07 -0.04 3.22 3.29 1sanA13 GLN 44 H 0.06 0.09 -0.44 -0.55 8.47 7.63 1sanA13 GLN 44 HA 0.17 0.12 0.28 -0.75 4.36 4.18 1sanA13 GLN 44 HB2 0.03 -0.26 -0.00 -0.04 2.15 1.88 1sanA13 GLN 44 HB3 0.06 0.12 -0.08 -0.04 2.02 2.08 1sanA13 GLN 44 HG2 -0.06 0.02 0.01 -0.04 2.40 2.33 1sanA13 GLN 44 HG3 -0.19 0.02 0.07 -0.04 2.39 2.25 1sanA13 GLN 44 HE21 -0.84 0.36 -0.01 -0.04 6.97 6.44 1sanA13 GLN 44 HE22 -1.17 -0.00 -0.30 -0.04 7.69 6.17 1sanA13 ILE 45 H 0.15 0.23 -0.49 -0.55 8.25 7.59 1sanA13 ILE 45 HA 0.37 0.05 0.40 -0.75 4.18 4.25 1sanA13 ILE 45 HB 0.11 0.17 0.14 -0.04 1.89 2.27 1sanA13 ILE 45 HG12 0.11 -0.22 -0.02 -0.04 1.49 1.31 1sanA13 ILE 45 HG13 0.07 0.09 0.02 -0.04 1.21 1.35 1sanA13 ILE 45 HG23 0.17 0.01 -0.08 -0.04 0.93 0.99 1sanA13 ILE 45 HD13 0.09 0.02 -0.11 -0.04 0.88 0.83 1sanA13 LYS 46 H 0.15 0.43 -0.08 -0.55 8.42 8.36 1sanA13 LYS 46 HA 0.14 0.04 0.39 -0.75 4.32 4.13 1sanA13 LYS 46 HB2 0.07 -0.03 0.08 -0.04 1.87 1.95 1sanA13 LYS 46 HB3 0.09 0.07 0.12 -0.04 1.79 2.03 1sanA13 LYS 46 HG2 0.06 -0.00 0.04 -0.04 1.46 1.51 1sanA13 LYS 46 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 1sanA13 LYS 46 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.64 1sanA13 LYS 46 HD3 0.08 0.05 -0.38 -0.04 1.68 1.39 1sanA13 LYS 46 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 1sanA13 LYS 46 HE3 0.07 0.02 -0.05 -0.04 2.99 2.97 1sanA13 ILE 47 H 0.18 0.64 -0.12 -0.55 8.25 8.39 1sanA13 ILE 47 HA 0.10 0.04 0.52 -0.75 4.18 4.08 1sanA13 ILE 47 HB 0.18 0.07 0.10 -0.04 1.89 2.19 1sanA13 ILE 47 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.46 1sanA13 ILE 47 HG13 0.07 0.01 0.01 -0.04 1.21 1.26 1sanA13 ILE 47 HG23 0.16 -0.00 -0.11 -0.04 0.93 0.94 1sanA13 ILE 47 HD13 0.08 0.03 -0.04 -0.04 0.88 0.90 1sanA13 TRP 48 H 0.40 0.68 -0.09 -0.55 7.97 8.41 1sanA13 TRP 48 HA -0.11 -0.03 0.26 -0.75 4.62 3.99 1sanA13 TRP 48 HB2 0.02 0.05 0.11 -0.04 3.23 3.37 1sanA13 TRP 48 HB3 0.08 0.04 0.18 -0.04 3.23 3.48 1sanA13 TRP 48 HD1 -1.51 -0.02 -0.04 -0.04 7.22 5.61 1sanA13 TRP 48 HE1 -0.46 -0.01 -0.05 -0.04 10.20 9.65 1sanA13 TRP 48 HE3 -0.72 0.05 -0.29 -0.04 7.59 6.59 1sanA13 TRP 48 HZ2 -0.30 0.02 -0.05 -0.04 7.44 7.07 1sanA13 TRP 48 HZ3 -0.80 0.09 -0.08 -0.04 7.13 6.30 1sanA13 TRP 48 HH2 -0.36 0.03 -0.19 -0.04 7.19 6.63 1sanA13 PHE 49 H 0.60 0.69 -0.06 -0.55 8.34 9.02 1sanA13 PHE 49 HA 0.09 0.01 0.44 -0.75 4.62 4.40 1sanA13 PHE 49 HB2 0.12 0.08 0.14 -0.04 3.15 3.45 1sanA13 PHE 49 HB3 0.03 0.06 0.04 -0.04 3.06 3.15 1sanA13 PHE 49 HD2 0.16 0.16 0.04 -0.04 7.28 7.60 1sanA13 PHE 49 HE2 0.02 0.06 -0.14 -0.04 7.38 7.29 1sanA13 PHE 49 HZ 0.07 -0.03 -0.11 -0.04 7.32 7.21 1sanA13 GLN 50 H 0.10 0.42 -0.30 -0.55 8.47 8.15 1sanA13 GLN 50 HA 0.02 0.03 0.61 -0.75 4.36 4.27 1sanA13 GLN 50 HB2 0.06 0.14 0.22 -0.04 2.15 2.53 1sanA13 GLN 50 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1sanA13 GLN 50 HG2 0.05 -0.03 0.03 -0.04 2.40 2.41 1sanA13 GLN 50 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 1sanA13 GLN 50 HE21 0.10 -0.00 0.02 -0.04 6.97 7.04 1sanA13 GLN 50 HE22 0.13 -0.00 0.01 -0.04 7.69 7.79 1sanA13 ASN 51 H -0.20 0.70 0.02 -0.55 8.53 8.50 1sanA13 ASN 51 HA -0.20 -0.00 0.39 -0.75 4.76 4.20 1sanA13 ASN 51 HB2 -0.67 0.06 0.06 -0.04 2.88 2.29 1sanA13 ASN 51 HB3 -0.32 -0.04 0.02 -0.04 2.79 2.41 1sanA13 ASN 51 HD21 -0.09 -0.02 -0.04 -0.04 7.03 6.84 1sanA13 ASN 51 HD22 -0.02 -0.06 -0.05 -0.04 7.74 7.57 1sanA13 ARG 52 H -0.90 0.72 -0.15 -0.55 8.46 7.58 1sanA13 ARG 52 HA -0.88 -0.01 0.40 -0.75 4.34 3.10 1sanA13 ARG 52 HB2 -2.59 -0.00 0.07 -0.04 1.90 -0.67 1sanA13 ARG 52 HB3 -1.35 0.11 0.15 -0.04 1.80 0.67 1sanA13 ARG 52 HG2 -1.46 0.01 -0.02 -0.04 1.67 0.16 1sanA13 ARG 52 HG3 -1.94 -0.01 -0.10 -0.04 1.67 -0.42 1sanA13 ARG 52 HD2 -0.72 -0.03 -0.02 -0.04 3.22 2.41 1sanA13 ARG 52 HD3 -0.32 0.00 -0.01 -0.04 3.22 2.85 1sanA13 ARG 53 H -0.33 0.62 -0.05 -0.55 8.46 8.15 1sanA13 ARG 53 HA 0.16 -0.02 0.45 -0.75 4.34 4.18 1sanA13 ARG 53 HB2 0.02 0.15 0.28 -0.04 1.90 2.31 1sanA13 ARG 53 HB3 0.27 -0.06 0.04 -0.04 1.80 2.01 1sanA13 ARG 53 HG2 -0.83 -0.05 0.10 -0.04 1.67 0.85 1sanA13 ARG 53 HG3 -0.03 0.11 0.14 -0.04 1.67 1.84 1sanA13 ARG 53 HD2 0.11 -0.03 0.03 -0.04 3.22 3.29 1sanA13 ARG 53 HD3 -0.21 -0.02 0.02 -0.04 3.22 2.97 1sanA13 MET 54 H -0.07 0.61 -0.23 -0.55 8.47 8.23 1sanA13 MET 54 HA 0.06 -0.02 0.31 -0.75 4.52 4.12 1sanA13 MET 54 HB2 -0.08 0.07 0.16 -0.04 2.15 2.26 1sanA13 MET 54 HB3 -0.08 0.03 -0.01 -0.04 2.03 1.93 1sanA13 MET 54 HG2 -0.03 -0.05 -0.01 -0.04 2.63 2.51 1sanA13 MET 54 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1sanA13 MET 54 HE3 0.01 0.04 -0.06 -0.04 2.10 2.04 1sanA13 LYS 55 H -0.13 0.46 -0.24 -0.55 8.42 7.96 1sanA13 LYS 55 HA -0.03 0.08 0.72 -0.75 4.32 4.33 1sanA13 LYS 55 HB2 -0.12 -0.03 0.09 -0.04 1.87 1.77 1sanA13 LYS 55 HB3 -0.16 0.09 0.13 -0.04 1.79 1.81 1sanA13 LYS 55 HG2 -0.04 -0.00 0.06 -0.04 1.46 1.44 1sanA13 LYS 55 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.31 1sanA13 LYS 55 HD2 -0.05 0.00 -0.08 -0.04 1.69 1.51 1sanA13 LYS 55 HD3 0.00 -0.00 -0.23 -0.04 1.68 1.41 1sanA13 LYS 55 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1sanA13 LYS 55 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 1sanA13 TRP 56 H 0.12 0.53 -0.06 -0.55 7.97 8.01 1sanA13 TRP 56 HA -0.03 -0.01 0.41 -0.75 4.62 4.24 1sanA13 TRP 56 HB2 0.05 -0.03 0.04 -0.04 3.23 3.25 1sanA13 TRP 56 HB3 0.00 0.06 0.24 -0.04 3.23 3.50 1sanA13 TRP 56 HD1 0.14 -0.06 -0.07 -0.04 7.22 7.20 1sanA13 TRP 56 HE1 0.03 -0.17 -0.13 -0.04 10.20 9.90 1sanA13 TRP 56 HE3 0.08 0.13 0.19 -0.04 7.59 7.94 1sanA13 TRP 56 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.45 1sanA13 TRP 56 HZ3 0.08 -0.03 0.01 -0.04 7.13 7.15 1sanA13 TRP 56 HH2 0.10 -0.05 -0.00 -0.04 7.19 7.20 1sanA13 LYS 57 H 0.31 0.66 0.11 -0.55 8.42 8.94 1sanA13 LYS 57 HA -0.73 0.09 0.22 -0.75 4.32 3.15 1sanA13 LYS 57 HB2 -0.72 -0.00 0.11 -0.04 1.87 1.21 1sanA13 LYS 57 HB3 -0.23 0.00 0.05 -0.04 1.79 1.57 1sanA13 LYS 57 HG2 -0.51 -0.04 0.03 -0.04 1.46 0.90 1sanA13 LYS 57 HG3 -0.49 0.04 0.12 -0.04 1.46 1.09 1sanA13 LYS 57 HD2 -2.13 -0.07 -0.12 -0.04 1.69 -0.67 1sanA13 LYS 57 HD3 -2.22 -0.02 -0.02 -0.04 1.68 -0.62 1sanA13 LYS 57 HE2 -0.41 -0.08 -0.00 -0.04 2.99 2.45 1sanA13 LYS 57 HE3 -0.46 -0.01 0.00 -0.04 2.99 2.48 1sanA13 LYS 58 H -0.03 0.19 -0.81 -0.55 8.42 7.21 1sanA13 LYS 58 HA -0.07 0.09 0.67 -0.75 4.32 4.26 1sanA13 LYS 58 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.85 1sanA13 LYS 58 HB3 -0.02 0.12 0.11 -0.04 1.79 1.95 1sanA13 LYS 58 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1sanA13 LYS 58 HG3 -0.04 -0.04 0.14 -0.04 1.46 1.48 1sanA13 LYS 58 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1sanA13 LYS 58 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1sanA13 LYS 58 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1sanA13 LYS 58 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.83 1sanA13 GLU 59 H -0.06 0.42 -0.14 -0.55 8.60 8.27 1sanA13 GLU 59 HA -0.03 0.05 0.76 -0.75 4.29 4.32 1sanA13 GLU 59 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 1sanA13 GLU 59 HB3 0.02 0.09 0.23 -0.04 1.99 2.30 1sanA13 GLU 59 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 1sanA13 GLU 59 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.18 1sanA13 ASN 60 H -0.17 0.54 0.10 -0.55 8.53 8.45 1sanA13 ASN 60 HA -0.10 -0.05 0.50 -0.75 4.76 4.36 1sanA13 ASN 60 HB2 -0.42 0.04 0.14 -0.04 2.88 2.60 1sanA13 ASN 60 HB3 -0.26 0.01 0.12 -0.04 2.79 2.61 1sanA13 ASN 60 HD21 -0.14 0.35 0.11 -0.04 7.03 7.30 1sanA13 ASN 60 HD22 0.11 -0.09 -0.07 -0.04 7.74 7.64 1sanA13 LYS 61 H -0.06 0.90 0.06 -0.55 8.42 8.76 1sanA13 LYS 61 HA -0.06 0.11 0.55 -0.75 4.32 4.17 1sanA13 LYS 61 HB2 -0.06 0.14 -0.35 -0.04 1.87 1.56 1sanA13 LYS 61 HB3 -0.04 -0.06 -0.04 -0.04 1.79 1.60 1sanA13 LYS 61 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.31 1sanA13 LYS 61 HG3 -0.10 0.23 -0.46 -0.04 1.46 1.09 1sanA13 LYS 61 HD2 -0.06 0.11 -0.11 -0.04 1.69 1.59 1sanA13 LYS 61 HD3 -0.05 -0.08 -0.03 -0.04 1.68 1.48 1sanA13 LYS 61 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 1sanA13 LYS 61 HE3 -0.06 -0.08 0.00 -0.04 2.99 2.82 1sanA13 THR 62 H -0.04 0.20 0.04 -0.55 8.28 7.94 1sanA13 THR 62 HA -0.02 0.05 0.36 -0.75 4.39 4.02 1sanA13 THR 62 HB -0.02 0.14 0.35 -0.04 4.32 4.76 1sanA13 THR 62 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1sanA13 LYS 63 H -0.02 0.68 0.02 -0.55 8.42 8.55 1sanA13 LYS 63 HA -0.01 0.06 0.46 -0.75 4.32 4.07 1sanA13 LYS 63 HB2 -0.03 -0.00 0.15 -0.04 1.87 1.95 1sanA13 LYS 63 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 1sanA13 LYS 63 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.46 1sanA13 LYS 63 HG3 -0.01 0.03 0.19 -0.04 1.46 1.62 1sanA13 LYS 63 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 1sanA13 LYS 63 HD3 0.00 -0.04 0.07 -0.04 1.68 1.67 1sanA13 LYS 63 HE2 -0.01 -0.07 0.13 -0.04 2.99 2.99 1sanA13 LYS 63 HE3 0.00 -0.08 0.07 -0.04 2.99 2.94 1sanA13 GLY 64 H -0.05 0.06 -0.52 -0.55 8.43 7.38 1sanA13 GLY 64 HA2 -0.07 0.22 -0.06 -0.51 4.01 3.59 1sanA13 GLY 64 HA3 -0.05 0.04 0.16 -0.51 4.01 3.66 1sanA13 GLU 65 H -0.05 -0.06 -0.26 -0.55 8.60 7.68 1sanA13 GLU 65 HA -0.02 0.17 0.55 -0.75 4.29 4.24 1sanA13 GLU 65 HB2 -0.01 0.09 -0.19 -0.04 2.09 1.95 1sanA13 GLU 65 HB3 -0.02 -0.14 -0.21 -0.04 1.99 1.58 1sanA13 GLU 65 HG2 0.01 -0.01 -0.25 -0.04 2.34 2.05 1sanA13 GLU 65 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.17 1sanA13 PRO 66 HA 0.03 0.06 0.12 -0.51 4.44 4.13 1sanA13 PRO 66 HB2 0.11 0.06 -0.05 -0.04 2.28 2.36 1sanA13 PRO 66 HB3 0.07 0.00 0.08 -0.04 2.02 2.14 1sanA13 PRO 66 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 1sanA13 PRO 66 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1sanA13 PRO 66 HD2 -0.06 0.10 0.13 -0.04 3.68 3.81 1sanA13 PRO 66 HD3 -0.02 0.02 0.14 -0.04 3.65 3.74 1sanA13 GLY 67 H 0.11 0.07 0.06 -0.55 8.43 8.12 1sanA13 GLY 67 HA2 0.12 0.17 0.40 -0.51 4.01 4.19 1sanA13 GLY 67 HA3 0.14 0.04 0.19 -0.51 4.01 3.88