============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 8.871 59.850 6.717 -99.200 -91.000 TYR 13 0.840 14.462 60.331 15.782 -99.200 -91.000 PHE 23 1.000 14.951 55.587 11.961 -99.200 -91.000 TRP 39 1.040 8.925 58.428 21.762 -99.200 -91.000 TRP6 39 1.020 10.666 59.373 20.468 -99.200 -91.000 TRP 40 1.040 6.565 51.089 18.244 -99.200 -91.000 TRP6 40 1.020 6.036 50.106 16.162 -99.200 -91.000 TYR 48 0.840 21.448 46.250 20.758 -99.200 -91.000 PHE 51 1.000 12.083 52.444 16.313 -99.200 -91.000 TYR 55 0.840 10.221 60.513 12.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1xA1 ASN 2 HA -0.00 -0.05 0.25 -0.75 4.76 4.21 2d1xA1 ASN 2 HB2 -0.00 -0.06 0.09 -0.04 2.88 2.87 2d1xA1 ASN 2 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 2d1xA1 ASN 2 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2d1xA1 ASN 2 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2d1xA1 ASP 3 H 0.00 0.13 0.11 -0.55 8.40 8.09 2d1xA1 ASP 3 HA 0.01 0.10 0.35 -0.75 4.63 4.34 2d1xA1 ASP 3 HB2 0.01 -0.04 0.09 -0.04 2.71 2.72 2d1xA1 ASP 3 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2d1xA1 LEU 4 H -0.00 0.01 -0.28 -0.55 8.37 7.55 2d1xA1 LEU 4 HA -0.00 0.15 0.68 -0.75 4.35 4.42 2d1xA1 LEU 4 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.61 2d1xA1 LEU 4 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 2d1xA1 LEU 4 HG -0.00 -0.06 -0.03 -0.04 1.64 1.50 2d1xA1 LEU 4 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2d1xA1 LEU 4 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 2d1xA1 GLY 5 H -0.00 0.19 -0.35 -0.55 8.43 7.72 2d1xA1 GLY 5 HA2 -0.01 0.09 0.31 -0.51 4.01 3.89 2d1xA1 GLY 5 HA3 -0.01 0.02 0.37 -0.51 4.01 3.89 2d1xA1 ILE 6 H -0.02 0.18 0.20 -0.55 8.25 8.07 2d1xA1 ILE 6 HA -0.01 0.04 0.59 -0.75 4.18 4.04 2d1xA1 ILE 6 HB -0.05 0.08 0.17 -0.04 1.89 2.05 2d1xA1 ILE 6 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.41 2d1xA1 ILE 6 HG13 -0.05 -0.04 0.08 -0.04 1.21 1.17 2d1xA1 ILE 6 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 2d1xA1 ILE 6 HD13 -0.13 0.03 0.00 -0.04 0.88 0.74 2d1xA1 THR 7 H 0.01 0.11 0.22 -0.55 8.28 8.06 2d1xA1 THR 7 HA 0.01 0.34 1.18 -0.75 4.39 5.16 2d1xA1 THR 7 HB -0.02 0.03 0.14 -0.04 4.32 4.43 2d1xA1 THR 7 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 2d1xA1 ALA 8 H -0.03 0.62 0.42 -0.55 8.40 8.87 2d1xA1 ALA 8 HA -0.00 0.11 0.71 -0.75 4.34 4.40 2d1xA1 ALA 8 HB3 0.06 -0.02 -0.31 -0.04 1.41 1.10 2d1xA1 VAL 9 H -0.08 0.52 0.24 -0.55 8.24 8.37 2d1xA1 VAL 9 HA -0.15 0.30 1.09 -0.75 4.13 4.61 2d1xA1 VAL 9 HB -0.08 -0.01 -0.01 -0.04 2.12 1.98 2d1xA1 VAL 9 HG13 -0.09 0.03 0.06 -0.04 0.97 0.93 2d1xA1 VAL 9 HG23 -0.11 0.07 -0.09 -0.04 0.95 0.78 2d1xA1 ALA 10 H -0.29 0.71 0.17 -0.55 8.40 8.44 2d1xA1 ALA 10 HA -0.50 0.10 0.55 -0.75 4.34 3.74 2d1xA1 ALA 10 HB3 -0.54 0.01 -0.04 -0.04 1.41 0.81 2d1xA1 LEU 11 H -0.29 0.74 0.38 -0.55 8.37 8.65 2d1xA1 LEU 11 HA -0.34 0.07 0.67 -0.75 4.35 4.00 2d1xA1 LEU 11 HB2 -0.97 0.06 -0.05 -0.04 1.64 0.64 2d1xA1 LEU 11 HB3 -1.21 -0.05 -0.02 -0.04 1.64 0.32 2d1xA1 LEU 11 HG -0.27 -0.03 -0.24 -0.04 1.64 1.06 2d1xA1 LEU 11 HD13 -0.21 0.02 -0.23 -0.04 0.93 0.47 2d1xA1 LEU 11 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 2d1xA1 TYR 12 H -0.05 0.29 0.12 -0.55 8.29 8.10 2d1xA1 TYR 12 HA 0.04 0.16 0.85 -0.75 4.56 4.85 2d1xA1 TYR 12 HB2 -0.11 0.08 -0.06 -0.04 3.06 2.93 2d1xA1 TYR 12 HB3 -0.03 -0.06 0.14 -0.04 2.98 2.99 2d1xA1 TYR 12 HD2 -0.47 0.02 -0.02 -0.04 7.15 6.63 2d1xA1 TYR 12 HE2 -0.19 0.09 -0.00 -0.04 6.85 6.70 2d1xA1 ASP 13 H 0.26 0.09 0.16 -0.55 8.40 8.36 2d1xA1 ASP 13 HA 0.28 0.24 0.63 -0.75 4.63 5.03 2d1xA1 ASP 13 HB2 0.14 -0.04 0.13 -0.04 2.71 2.90 2d1xA1 ASP 13 HB3 0.10 0.02 0.04 -0.04 2.70 2.82 2d1xA1 TYR 14 H 0.07 0.58 0.34 -0.55 8.29 8.72 2d1xA1 TYR 14 HA -0.02 0.10 0.68 -0.75 4.56 4.57 2d1xA1 TYR 14 HB2 -0.14 0.07 -0.15 -0.04 3.06 2.81 2d1xA1 TYR 14 HB3 -1.14 -0.06 0.05 -0.04 2.98 1.79 2d1xA1 TYR 14 HD2 -0.42 0.08 -0.02 -0.04 7.15 6.74 2d1xA1 TYR 14 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 2d1xA1 GLN 15 H -0.74 0.20 0.09 -0.55 8.47 7.47 2d1xA1 GLN 15 HA -0.26 0.10 0.93 -0.75 4.36 4.38 2d1xA1 GLN 15 HB2 -0.26 -0.03 0.10 -0.04 2.15 1.92 2d1xA1 GLN 15 HB3 -0.18 0.12 -0.06 -0.04 2.02 1.85 2d1xA1 GLN 15 HG2 -0.11 -0.06 -0.17 -0.04 2.40 2.02 2d1xA1 GLN 15 HG3 -0.09 0.01 -0.04 -0.04 2.39 2.23 2d1xA1 GLN 15 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 2d1xA1 GLN 15 HE22 -0.03 -0.03 -0.10 -0.04 7.69 7.49 2d1xA1 ALA 16 H -0.15 0.10 -0.04 -0.55 8.40 7.76 2d1xA1 ALA 16 HA 0.04 0.04 0.31 -0.75 4.34 3.97 2d1xA1 ALA 16 HB3 0.01 0.02 -0.20 -0.04 1.41 1.21 2d1xA1 ALA 17 H 0.03 0.12 0.15 -0.55 8.40 8.15 2d1xA1 ALA 17 HA -0.05 0.20 0.79 -0.75 4.34 4.53 2d1xA1 ALA 17 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2d1xA1 GLY 18 H -0.01 0.26 -0.15 -0.55 8.43 7.97 2d1xA1 GLY 18 HA2 -0.03 0.13 0.45 -0.51 4.01 4.06 2d1xA1 GLY 18 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 2d1xA1 ASP 19 H -0.02 0.19 0.15 -0.55 8.40 8.17 2d1xA1 ASP 19 HA 0.01 0.17 0.49 -0.75 4.63 4.55 2d1xA1 ASP 19 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 2d1xA1 ASP 19 HB3 0.01 0.06 0.15 -0.04 2.70 2.88 2d1xA1 ASP 20 H -0.02 -0.05 -0.39 -0.55 8.40 7.38 2d1xA1 ASP 20 HA 0.02 0.22 0.69 -0.75 4.63 4.81 2d1xA1 ASP 20 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 2d1xA1 ASP 20 HB3 -0.03 -0.00 0.04 -0.04 2.70 2.66 2d1xA1 GLU 21 H 0.03 0.36 -0.33 -0.55 8.60 8.12 2d1xA1 GLU 21 HA 0.13 0.09 1.01 -0.75 4.29 4.77 2d1xA1 GLU 21 HB2 0.07 -0.09 0.11 -0.04 2.09 2.13 2d1xA1 GLU 21 HB3 0.25 0.17 0.12 -0.04 1.99 2.48 2d1xA1 GLU 21 HG2 0.01 0.10 -0.15 -0.04 2.34 2.25 2d1xA1 GLU 21 HG3 -0.12 -0.12 -0.29 -0.04 2.34 1.77 2d1xA1 ILE 22 H 0.25 0.51 0.16 -0.55 8.25 8.61 2d1xA1 ILE 22 HA 0.10 0.19 0.82 -0.75 4.18 4.54 2d1xA1 ILE 22 HB 0.11 0.02 0.00 -0.04 1.89 1.99 2d1xA1 ILE 22 HG12 0.32 0.07 -0.39 -0.04 1.49 1.44 2d1xA1 ILE 22 HG13 0.21 -0.05 -0.42 -0.04 1.21 0.91 2d1xA1 ILE 22 HG23 0.13 0.02 -0.55 -0.04 0.93 0.49 2d1xA1 ILE 22 HD13 0.07 0.02 -0.36 -0.04 0.88 0.57 2d1xA1 SER 23 H 0.05 0.26 0.17 -0.55 8.46 8.39 2d1xA1 SER 23 HA -0.14 0.23 0.88 -0.75 4.49 4.70 2d1xA1 SER 23 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 2d1xA1 SER 23 HB3 -0.08 0.19 0.28 -0.04 3.93 4.27 2d1xA1 PHE 24 H -0.23 0.50 0.36 -0.55 8.34 8.41 2d1xA1 PHE 24 HA 0.03 0.07 0.51 -0.75 4.62 4.48 2d1xA1 PHE 24 HB2 0.01 0.03 0.04 -0.04 3.15 3.19 2d1xA1 PHE 24 HB3 -0.01 0.10 -0.07 -0.04 3.06 3.04 2d1xA1 PHE 24 HD2 0.01 0.06 -0.37 -0.04 7.28 6.94 2d1xA1 PHE 24 HE2 0.01 0.05 -0.21 -0.04 7.38 7.18 2d1xA1 PHE 24 HZ 0.12 -0.00 -0.19 -0.04 7.32 7.22 2d1xA1 ASP 25 H 0.20 0.15 0.16 -0.55 8.40 8.35 2d1xA1 ASP 25 HA 0.18 0.11 0.80 -0.75 4.63 4.96 2d1xA1 ASP 25 HB2 0.07 0.04 0.00 -0.04 2.71 2.78 2d1xA1 ASP 25 HB3 0.07 0.05 0.08 -0.04 2.70 2.87 2d1xA1 PRO 26 HA -0.01 0.12 -0.00 -0.51 4.44 4.04 2d1xA1 PRO 26 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.21 2d1xA1 PRO 26 HB3 -0.01 0.19 -0.02 -0.04 2.02 2.14 2d1xA1 PRO 26 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 2d1xA1 PRO 26 HG3 0.11 -0.05 -0.10 -0.04 2.03 1.96 2d1xA1 PRO 26 HD2 0.07 0.09 0.12 -0.04 3.68 3.92 2d1xA1 PRO 26 HD3 0.13 0.06 0.08 -0.04 3.65 3.88 2d1xA1 ASP 27 H -0.09 0.73 0.24 -0.55 8.40 8.74 2d1xA1 ASP 27 HA -0.07 0.02 0.38 -0.75 4.63 4.20 2d1xA1 ASP 27 HB2 -0.02 0.26 0.12 -0.04 2.71 3.03 2d1xA1 ASP 27 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.70 2d1xA1 ASP 28 H -0.05 0.44 -0.34 -0.55 8.40 7.91 2d1xA1 ASP 28 HA -0.03 0.04 0.55 -0.75 4.63 4.44 2d1xA1 ASP 28 HB2 -0.01 0.14 0.13 -0.04 2.71 2.93 2d1xA1 ASP 28 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 2d1xA1 ILE 29 H -0.06 0.10 0.23 -0.55 8.25 7.97 2d1xA1 ILE 29 HA -0.12 0.30 1.08 -0.75 4.18 4.69 2d1xA1 ILE 29 HB -0.05 -0.10 0.16 -0.04 1.89 1.87 2d1xA1 ILE 29 HG12 -0.05 -0.01 0.00 -0.04 1.49 1.40 2d1xA1 ILE 29 HG13 -0.04 -0.04 0.01 -0.04 1.21 1.10 2d1xA1 ILE 29 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 2d1xA1 ILE 29 HD13 -0.06 0.04 -0.13 -0.04 0.88 0.68 2d1xA1 ILE 30 H -0.15 0.76 0.34 -0.55 8.25 8.65 2d1xA1 ILE 30 HA -0.14 0.34 1.04 -0.75 4.18 4.67 2d1xA1 ILE 30 HB -0.21 -0.09 -0.02 -0.04 1.89 1.52 2d1xA1 ILE 30 HG12 -0.77 -0.01 -0.29 -0.04 1.49 0.38 2d1xA1 ILE 30 HG13 -0.31 0.05 -0.29 -0.04 1.21 0.63 2d1xA1 ILE 30 HG23 -0.35 0.02 -0.25 -0.04 0.93 0.31 2d1xA1 ILE 30 HD13 -0.57 -0.07 -0.39 -0.04 0.88 -0.19 2d1xA1 THR 31 H -0.07 0.54 0.34 -0.55 8.28 8.54 2d1xA1 THR 31 HA -0.02 0.24 1.13 -0.75 4.39 4.99 2d1xA1 THR 31 HB -0.02 0.10 0.19 -0.04 4.32 4.54 2d1xA1 THR 31 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 2d1xA1 ASN 32 H -0.01 0.92 0.24 -0.55 8.53 9.14 2d1xA1 ASN 32 HA 0.01 -0.05 0.29 -0.75 4.76 4.25 2d1xA1 ASN 32 HB2 -0.01 0.00 -0.02 -0.04 2.88 2.81 2d1xA1 ASN 32 HB3 0.03 -0.03 0.13 -0.04 2.79 2.87 2d1xA1 ASN 32 HD21 0.02 0.64 0.14 -0.04 7.03 7.78 2d1xA1 ASN 32 HD22 0.02 -0.07 -0.11 -0.04 7.74 7.53 2d1xA1 ILE 33 H 0.03 0.64 -0.05 -0.55 8.25 8.32 2d1xA1 ILE 33 HA 0.15 0.30 0.59 -0.75 4.18 4.47 2d1xA1 ILE 33 HB 0.03 -0.07 -0.09 -0.04 1.89 1.72 2d1xA1 ILE 33 HG12 0.36 -0.01 -0.23 -0.04 1.49 1.57 2d1xA1 ILE 33 HG13 0.10 0.11 -0.30 -0.04 1.21 1.08 2d1xA1 ILE 33 HG23 -0.01 -0.05 -0.33 -0.04 0.93 0.50 2d1xA1 ILE 33 HD13 0.31 -0.04 -0.36 -0.04 0.88 0.75 2d1xA1 GLU 34 H 0.03 0.68 0.34 -0.55 8.60 9.11 2d1xA1 GLU 34 HA -0.17 0.11 0.80 -0.75 4.29 4.28 2d1xA1 GLU 34 HB2 0.01 -0.02 0.21 -0.04 2.09 2.24 2d1xA1 GLU 34 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 2d1xA1 GLU 34 HG2 -0.04 0.00 -0.00 -0.04 2.34 2.26 2d1xA1 GLU 34 HG3 0.00 0.17 -0.28 -0.04 2.34 2.20 2d1xA1 MET 35 H -0.48 0.22 0.01 -0.55 8.47 7.66 2d1xA1 MET 35 HA -1.93 0.08 0.62 -0.75 4.52 2.53 2d1xA1 MET 35 HB2 -0.49 0.02 0.18 -0.04 2.15 1.81 2d1xA1 MET 35 HB3 -0.91 0.03 0.03 -0.04 2.03 1.14 2d1xA1 MET 35 HG2 -2.56 0.02 -0.12 -0.04 2.63 -0.06 2d1xA1 MET 35 HG3 -0.79 -0.01 -0.04 -0.04 2.56 1.68 2d1xA1 MET 35 HE3 -0.20 0.00 -0.00 -0.04 2.10 1.86 2d1xA1 ILE 36 H -0.10 0.34 0.21 -0.55 8.25 8.15 2d1xA1 ILE 36 HA -0.03 0.10 0.48 -0.75 4.18 3.97 2d1xA1 ILE 36 HB 0.05 -0.03 0.09 -0.04 1.89 1.95 2d1xA1 ILE 36 HG12 0.12 -0.01 0.30 -0.04 1.49 1.86 2d1xA1 ILE 36 HG13 0.17 0.10 0.05 -0.04 1.21 1.49 2d1xA1 ILE 36 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 2d1xA1 ILE 36 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.82 2d1xA1 ASP 37 H 0.28 0.31 -0.06 -0.55 8.40 8.38 2d1xA1 ASP 37 HA 0.12 0.11 0.29 -0.75 4.63 4.40 2d1xA1 ASP 37 HB2 0.11 -0.08 0.20 -0.04 2.71 2.89 2d1xA1 ASP 37 HB3 0.10 0.30 0.13 -0.04 2.70 3.20 2d1xA1 ASP 38 H 0.10 0.18 0.11 -0.55 8.40 8.24 2d1xA1 ASP 38 HA 0.15 0.13 0.39 -0.75 4.63 4.55 2d1xA1 ASP 38 HB2 0.03 -0.01 0.06 -0.04 2.71 2.74 2d1xA1 ASP 38 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 2d1xA1 GLY 39 H 0.05 -0.02 -0.46 -0.55 8.43 7.46 2d1xA1 GLY 39 HA2 -0.31 0.19 0.85 -0.51 4.01 4.23 2d1xA1 GLY 39 HA3 -0.15 0.01 0.29 -0.51 4.01 3.65 2d1xA1 TRP 40 H 0.22 0.07 0.06 -0.55 7.97 7.78 2d1xA1 TRP 40 HA -0.28 0.28 1.13 -0.75 4.62 5.00 2d1xA1 TRP 40 HB2 -0.03 -0.03 0.05 -0.04 3.23 3.18 2d1xA1 TRP 40 HB3 -0.10 0.06 -0.01 -0.04 3.23 3.13 2d1xA1 TRP 40 HD1 -0.04 -0.05 -0.03 -0.04 7.22 7.07 2d1xA1 TRP 40 HE1 -0.04 0.02 -0.07 -0.04 10.20 10.06 2d1xA1 TRP 40 HE3 -0.16 0.01 -0.34 -0.04 7.59 7.05 2d1xA1 TRP 40 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.31 2d1xA1 TRP 40 HZ3 -0.24 0.05 -0.15 -0.04 7.13 6.75 2d1xA1 TRP 40 HH2 0.02 0.03 -0.07 -0.04 7.19 7.13 2d1xA1 TRP 41 H -0.43 0.58 0.34 -0.55 7.97 7.92 2d1xA1 TRP 41 HA -0.13 0.09 1.08 -0.75 4.62 4.91 2d1xA1 TRP 41 HB2 -1.12 0.01 -0.07 -0.04 3.23 2.01 2d1xA1 TRP 41 HB3 -0.19 0.07 -0.02 -0.04 3.23 3.06 2d1xA1 TRP 41 HD1 -0.10 0.13 -0.44 -0.04 7.22 6.77 2d1xA1 TRP 41 HE1 -0.05 0.16 -0.12 -0.04 10.20 10.14 2d1xA1 TRP 41 HE3 0.22 0.03 -0.19 -0.04 7.59 7.60 2d1xA1 TRP 41 HZ2 -0.01 -0.00 -0.08 -0.04 7.44 7.30 2d1xA1 TRP 41 HZ3 0.07 -0.01 -0.15 -0.04 7.13 7.00 2d1xA1 TRP 41 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 2d1xA1 ARG 42 H 0.12 0.52 0.40 -0.55 8.46 8.95 2d1xA1 ARG 42 HA 0.25 0.35 0.93 -0.75 4.34 5.12 2d1xA1 ARG 42 HB2 0.11 -0.06 0.01 -0.04 1.90 1.92 2d1xA1 ARG 42 HB3 0.09 -0.03 0.17 -0.04 1.80 1.99 2d1xA1 ARG 42 HG2 0.13 0.03 -0.07 -0.04 1.67 1.72 2d1xA1 ARG 42 HG3 0.17 0.07 0.01 -0.04 1.67 1.88 2d1xA1 ARG 42 HD2 0.09 0.00 -0.05 -0.04 3.22 3.23 2d1xA1 ARG 42 HD3 0.09 -0.02 -0.07 -0.04 3.22 3.18 2d1xA1 GLY 43 H 0.33 0.60 0.35 -0.55 8.43 9.17 2d1xA1 GLY 43 HA2 0.14 0.27 0.32 -0.51 4.01 4.23 2d1xA1 GLY 43 HA3 0.28 -0.01 0.25 -0.51 4.01 4.02 2d1xA1 VAL 44 H -0.05 0.67 0.27 -0.55 8.24 8.58 2d1xA1 VAL 44 HA -0.21 0.41 1.12 -0.75 4.13 4.69 2d1xA1 VAL 44 HB -0.21 -0.06 0.01 -0.04 2.12 1.82 2d1xA1 VAL 44 HG13 -0.45 -0.02 -0.25 -0.04 0.97 0.21 2d1xA1 VAL 44 HG23 -0.63 0.01 -0.18 -0.04 0.95 0.12 2d1xA1 CYS 45 H -0.08 0.67 0.22 -0.55 8.50 8.75 2d1xA1 CYS 45 HA -0.05 0.17 0.80 -0.75 4.58 4.75 2d1xA1 CYS 45 HB2 -0.01 0.00 -0.28 -0.04 2.97 2.64 2d1xA1 CYS 45 HB3 0.08 0.02 0.05 -0.04 2.97 3.07 2d1xA1 LYS 46 H -0.02 0.21 0.18 -0.55 8.42 8.24 2d1xA1 LYS 46 HA 0.01 0.03 0.39 -0.75 4.32 3.99 2d1xA1 LYS 46 HB2 0.04 0.14 -0.05 -0.04 1.87 1.96 2d1xA1 LYS 46 HB3 0.03 0.01 0.24 -0.04 1.79 2.03 2d1xA1 LYS 46 HG2 0.02 0.01 0.12 -0.04 1.46 1.56 2d1xA1 LYS 46 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2d1xA1 LYS 46 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2d1xA1 LYS 46 HD3 0.03 -0.01 0.05 -0.04 1.68 1.71 2d1xA1 LYS 46 HE2 0.08 0.02 0.02 -0.04 2.99 3.07 2d1xA1 LYS 46 HE3 0.05 0.05 -0.00 -0.04 2.99 3.05 2d1xA1 GLY 47 H -0.02 0.06 -0.17 -0.55 8.43 7.75 2d1xA1 GLY 47 HA2 0.07 -0.01 0.27 -0.51 4.01 3.83 2d1xA1 GLY 47 HA3 0.06 0.11 0.44 -0.51 4.01 4.12 2d1xA1 ARG 48 H 0.01 0.49 -0.51 -0.55 8.46 7.90 2d1xA1 ARG 48 HA 0.19 0.15 0.95 -0.75 4.34 4.87 2d1xA1 ARG 48 HB2 0.06 0.08 0.16 -0.04 1.90 2.17 2d1xA1 ARG 48 HB3 0.10 0.04 -0.00 -0.04 1.80 1.90 2d1xA1 ARG 48 HG2 0.06 0.14 -0.03 -0.04 1.67 1.79 2d1xA1 ARG 48 HG3 0.06 -0.07 0.05 -0.04 1.67 1.67 2d1xA1 ARG 48 HD2 0.08 0.02 0.06 -0.04 3.22 3.34 2d1xA1 ARG 48 HD3 0.10 0.07 -0.10 -0.04 3.22 3.25 2d1xA1 TYR 49 H 0.37 0.20 0.18 -0.55 8.29 8.48 2d1xA1 TYR 49 HA 0.09 0.24 0.89 -0.75 4.56 5.02 2d1xA1 TYR 49 HB2 0.05 -0.01 0.15 -0.04 3.06 3.20 2d1xA1 TYR 49 HB3 0.06 0.01 -0.01 -0.04 2.98 3.00 2d1xA1 TYR 49 HD2 0.04 0.03 -0.06 -0.04 7.15 7.11 2d1xA1 TYR 49 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 2d1xA1 GLY 50 H 0.18 0.58 0.32 -0.55 8.43 8.97 2d1xA1 GLY 50 HA2 0.15 0.03 0.32 -0.51 4.01 4.01 2d1xA1 GLY 50 HA3 0.16 0.09 0.25 -0.51 4.01 4.00 2d1xA1 LEU 51 H 0.14 0.67 0.51 -0.55 8.37 9.14 2d1xA1 LEU 51 HA 0.24 0.40 0.95 -0.75 4.35 5.18 2d1xA1 LEU 51 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.57 2d1xA1 LEU 51 HB3 0.17 -0.07 0.02 -0.04 1.64 1.72 2d1xA1 LEU 51 HG 0.05 0.04 0.02 -0.04 1.64 1.70 2d1xA1 LEU 51 HD13 -0.16 -0.03 -0.05 -0.04 0.93 0.64 2d1xA1 LEU 51 HD23 0.10 -0.00 -0.22 -0.04 0.89 0.74 2d1xA1 PHE 52 H 0.02 0.50 0.35 -0.55 8.34 8.66 2d1xA1 PHE 52 HA 0.12 0.10 0.51 -0.75 4.62 4.60 2d1xA1 PHE 52 HB2 0.06 0.04 -0.07 -0.04 3.15 3.14 2d1xA1 PHE 52 HB3 0.19 0.06 -0.34 -0.04 3.06 2.93 2d1xA1 PHE 52 HD2 0.18 0.15 -0.44 -0.04 7.28 7.12 2d1xA1 PHE 52 HE2 0.15 0.01 -0.56 -0.04 7.38 6.94 2d1xA1 PHE 52 HZ 0.43 -0.01 -0.32 -0.04 7.32 7.38 2d1xA1 PRO 53 HA -1.08 0.20 0.65 -0.51 4.44 3.70 2d1xA1 PRO 53 HB2 -0.60 -0.04 0.07 -0.04 2.28 1.67 2d1xA1 PRO 53 HB3 -0.82 0.05 0.07 -0.04 2.02 1.28 2d1xA1 PRO 53 HG2 -1.50 0.07 0.04 -0.04 2.03 0.59 2d1xA1 PRO 53 HG3 -1.44 0.04 -0.00 -0.04 2.03 0.58 2d1xA1 PRO 53 HD2 -0.87 0.13 0.12 -0.04 3.68 3.02 2d1xA1 PRO 53 HD3 -1.06 0.14 0.13 -0.04 3.65 2.82 2d1xA1 ALA 54 H -0.78 0.73 0.38 -0.55 8.40 8.19 2d1xA1 ALA 54 HA -0.92 0.03 0.30 -0.75 4.34 2.99 2d1xA1 ALA 54 HB3 -1.67 0.02 -0.05 -0.04 1.41 -0.33 2d1xA1 ASN 55 H -0.34 0.11 -0.17 -0.55 8.53 7.58 2d1xA1 ASN 55 HA -0.15 0.15 0.47 -0.75 4.76 4.47 2d1xA1 ASN 55 HB2 -0.02 0.01 0.12 -0.04 2.88 2.95 2d1xA1 ASN 55 HB3 -0.13 0.02 0.10 -0.04 2.79 2.74 2d1xA1 ASN 55 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 2d1xA1 ASN 55 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2d1xA1 TYR 56 H 0.14 0.46 -0.64 -0.55 8.29 7.69 2d1xA1 TYR 56 HA 0.21 0.15 0.76 -0.75 4.56 4.93 2d1xA1 TYR 56 HB2 0.18 0.21 0.03 -0.04 3.06 3.44 2d1xA1 TYR 56 HB3 0.45 -0.05 0.04 -0.04 2.98 3.39 2d1xA1 TYR 56 HD2 0.19 -0.05 -0.30 -0.04 7.15 6.95 2d1xA1 TYR 56 HE2 0.08 0.10 -0.01 -0.04 6.85 6.97 2d1xA1 VAL 57 H -0.03 0.44 -0.19 -0.55 8.24 7.90 2d1xA1 VAL 57 HA -0.20 0.12 0.90 -0.75 4.13 4.20 2d1xA1 VAL 57 HB -0.14 -0.05 -0.28 -0.04 2.12 1.61 2d1xA1 VAL 57 HG13 -0.27 -0.00 -0.41 -0.04 0.97 0.25 2d1xA1 VAL 57 HG23 0.11 0.03 -0.26 -0.04 0.95 0.79 2d1xA1 GLU 58 H -0.11 0.53 0.19 -0.55 8.60 8.67 2d1xA1 GLU 58 HA -0.03 0.16 0.94 -0.75 4.29 4.61 2d1xA1 GLU 58 HB2 -0.09 0.01 -0.05 -0.04 2.09 1.92 2d1xA1 GLU 58 HB3 -0.08 -0.01 0.13 -0.04 1.99 1.99 2d1xA1 GLU 58 HG2 -0.02 0.23 -0.19 -0.04 2.34 2.32 2d1xA1 GLU 58 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.30 2d1xA1 LEU 59 H 0.08 0.13 0.08 -0.55 8.37 8.11 2d1xA1 LEU 59 HA 0.09 0.13 0.52 -0.75 4.35 4.33 2d1xA1 LEU 59 HB2 0.09 -0.03 0.11 -0.04 1.64 1.77 2d1xA1 LEU 59 HB3 0.08 0.01 0.02 -0.04 1.64 1.70 2d1xA1 LEU 59 HG 0.32 -0.01 0.01 -0.04 1.64 1.92 2d1xA1 LEU 59 HD13 0.24 -0.01 -0.02 -0.04 0.93 1.10 2d1xA1 LEU 59 HD23 0.24 0.01 -0.11 -0.04 0.89 0.99 2d1xA1 ARG 60 H 0.02 0.58 0.23 -0.55 8.46 8.74 2d1xA1 ARG 60 HA 0.00 0.01 0.57 -0.75 4.34 4.17 2d1xA1 ARG 60 HB2 -0.02 0.14 -0.22 -0.04 1.90 1.77 2d1xA1 ARG 60 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.67 2d1xA1 ARG 60 HG2 -0.02 0.05 -0.19 -0.04 1.67 1.47 2d1xA1 ARG 60 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 2d1xA1 ARG 60 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2d1xA1 ARG 60 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2d1xA1 GLN 61 H -0.00 0.12 0.02 -0.55 8.47 8.06 2d1xA1 GLN 61 HA -0.00 0.18 0.52 -0.75 4.36 4.30 2d1xA1 GLN 61 HB2 0.00 -0.01 0.05 -0.04 2.15 2.16 2d1xA1 GLN 61 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2d1xA1 GLN 61 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 2d1xA1 GLN 61 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 2d1xA1 GLN 61 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 2d1xA1 GLN 61 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66