============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 21 0.900 -26.836 66.626 4.492 -99.200 -91.000 TRP 53 1.040 -38.455 68.705 0.492 -99.200 -91.000 TRP6 53 1.020 -36.856 67.478 1.730 -99.200 -91.000 HIS 55 0.900 -44.927 65.501 -5.678 -99.200 -91.000 HIS 73 0.900 -28.988 51.800 -7.117 -99.200 -91.000 HIS 93 0.900 -25.913 57.346 -7.715 -99.200 -91.000 HIS 98 0.900 -21.881 52.442 -13.402 -99.200 -91.000 PHE 103 1.000 -27.360 45.767 -4.575 -99.200 -91.000 HIS 106 0.900 -32.363 49.733 -13.529 -99.200 -91.000 TYR 108 0.840 -36.581 51.265 -11.524 -99.200 -91.000 TYR 125 0.840 -23.929 66.014 -3.473 -99.200 -91.000 TYR 131 0.840 -25.302 70.838 -17.481 -99.200 -91.000 HIS 135 0.900 -26.656 74.053 -20.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n59H1 LEU 3 HA -0.00 0.07 0.29 -0.75 4.35 3.95 3n59H1 LEU 3 HB2 -0.00 0.03 0.09 -0.04 1.64 1.71 3n59H1 LEU 3 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.64 3n59H1 LEU 3 HG -0.01 -0.06 -0.23 -0.04 1.64 1.31 3n59H1 LEU 3 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3n59H1 LEU 3 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3n59H1 ILE 4 H -0.00 0.19 0.12 -0.55 8.25 8.01 3n59H1 ILE 4 HA -0.01 0.21 0.85 -0.75 4.18 4.47 3n59H1 ILE 4 HB -0.01 0.04 0.16 -0.04 1.89 2.04 3n59H1 ILE 4 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 3n59H1 ILE 4 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 3n59H1 ILE 4 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 3n59H1 ILE 4 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 3n59H1 VAL 5 H -0.01 0.72 0.39 -0.55 8.24 8.79 3n59H1 VAL 5 HA -0.00 0.27 0.92 -0.75 4.13 4.57 3n59H1 VAL 5 HB -0.00 -0.07 0.00 -0.04 2.12 2.01 3n59H1 VAL 5 HG13 0.02 -0.04 -0.32 -0.04 0.97 0.58 3n59H1 VAL 5 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 3n59H1 ASN 6 H -0.01 0.76 0.23 -0.55 8.53 8.97 3n59H1 ASN 6 HA -0.06 0.13 0.94 -0.75 4.76 5.01 3n59H1 ASN 6 HB2 -0.02 0.11 0.17 -0.04 2.88 3.11 3n59H1 ASN 6 HB3 -0.07 -0.08 -0.03 -0.04 2.79 2.58 3n59H1 ASN 6 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.87 3n59H1 ASN 6 HD22 -0.00 0.14 -0.10 -0.04 7.74 7.74 3n59H1 VAL 7 H -0.07 0.59 0.22 -0.55 8.24 8.42 3n59H1 VAL 7 HA 0.03 0.24 1.04 -0.75 4.13 4.68 3n59H1 VAL 7 HB -0.06 -0.09 0.10 -0.04 2.12 2.03 3n59H1 VAL 7 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 3n59H1 VAL 7 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 3n59H1 ILE 8 H 0.04 0.83 0.32 -0.55 8.25 8.89 3n59H1 ILE 8 HA -0.02 0.25 1.09 -0.75 4.18 4.76 3n59H1 ILE 8 HB 0.07 -0.01 0.05 -0.04 1.89 1.96 3n59H1 ILE 8 HG12 -0.08 -0.00 -0.13 -0.04 1.49 1.24 3n59H1 ILE 8 HG13 -0.05 -0.04 -0.46 -0.04 1.21 0.63 3n59H1 ILE 8 HG23 0.25 -0.03 -0.20 -0.04 0.93 0.92 3n59H1 ILE 8 HD13 0.10 0.01 -0.18 -0.04 0.88 0.77 3n59H1 ASN 9 H 0.11 0.81 0.45 -0.55 8.53 9.35 3n59H1 ASN 9 HA 0.12 0.21 1.14 -0.75 4.76 5.47 3n59H1 ASN 9 HB2 0.18 -0.00 0.11 -0.04 2.88 3.13 3n59H1 ASN 9 HB3 0.13 -0.04 0.03 -0.04 2.79 2.86 3n59H1 ASN 9 HD21 -0.18 -0.00 -0.12 -0.04 7.03 6.70 3n59H1 ASN 9 HD22 0.46 -0.02 -0.11 -0.04 7.74 8.02 3n59H1 GLY 10 H 0.07 0.68 0.35 -0.55 8.43 8.98 3n59H1 GLY 10 HA2 0.07 0.16 0.58 -0.51 4.01 4.30 3n59H1 GLY 10 HA3 0.04 0.02 0.37 -0.51 4.01 3.93 3n59H1 PRO 11 HA 0.01 -0.05 0.43 -0.51 4.44 4.32 3n59H1 PRO 11 HB2 0.03 -0.07 0.14 -0.04 2.28 2.33 3n59H1 PRO 11 HB3 0.01 0.08 0.19 -0.04 2.02 2.26 3n59H1 PRO 11 HG2 0.01 -0.02 0.15 -0.04 2.03 2.13 3n59H1 PRO 11 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 3n59H1 PRO 11 HD2 0.02 0.28 0.27 -0.04 3.68 4.21 3n59H1 PRO 11 HD3 0.02 0.14 0.23 -0.04 3.65 4.00 3n59H1 ASN 12 H 0.01 0.13 0.17 -0.55 8.53 8.29 3n59H1 ASN 12 HA 0.01 0.03 0.37 -0.75 4.76 4.42 3n59H1 ASN 12 HB2 0.04 0.18 0.07 -0.04 2.88 3.13 3n59H1 ASN 12 HB3 0.03 0.03 0.13 -0.04 2.79 2.94 3n59H1 ASN 12 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 3n59H1 ASN 12 HD22 0.02 -0.01 0.08 -0.04 7.74 7.79 3n59H1 LEU 13 H 0.02 0.42 -0.52 -0.55 8.37 7.74 3n59H1 LEU 13 HA 0.06 0.13 0.45 -0.75 4.35 4.23 3n59H1 LEU 13 HB2 0.05 0.21 -0.05 -0.04 1.64 1.81 3n59H1 LEU 13 HB3 0.13 -0.01 0.05 -0.04 1.64 1.77 3n59H1 LEU 13 HG 0.06 0.08 -0.13 -0.04 1.64 1.61 3n59H1 LEU 13 HD13 0.09 -0.04 0.00 -0.04 0.93 0.94 3n59H1 LEU 13 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 3n59H1 GLY 14 H -0.06 0.05 -0.25 -0.55 8.43 7.62 3n59H1 GLY 14 HA2 -0.27 0.11 0.62 -0.51 4.01 3.96 3n59H1 GLY 14 HA3 -0.13 0.04 0.24 -0.51 4.01 3.65 3n59H1 ARG 15 H 0.00 0.29 -0.53 -0.55 8.46 7.68 3n59H1 ARG 15 HA 0.01 0.16 0.63 -0.75 4.34 4.38 3n59H1 ARG 15 HB2 0.02 0.24 0.10 -0.04 1.90 2.22 3n59H1 ARG 15 HB3 0.02 -0.05 0.15 -0.04 1.80 1.89 3n59H1 ARG 15 HG2 0.00 -0.19 -0.12 -0.04 1.67 1.32 3n59H1 ARG 15 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 3n59H1 ARG 15 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 3n59H1 ARG 15 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3n59H1 LEU 16 H 0.06 0.16 -0.47 -0.55 8.37 7.57 3n59H1 LEU 16 HA 0.05 0.04 0.45 -0.75 4.35 4.13 3n59H1 LEU 16 HB2 0.09 -0.12 0.06 -0.04 1.64 1.63 3n59H1 LEU 16 HB3 0.05 0.32 0.01 -0.04 1.64 1.98 3n59H1 LEU 16 HG 0.09 -0.02 0.09 -0.04 1.64 1.75 3n59H1 LEU 16 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 3n59H1 LEU 16 HD23 0.07 -0.01 0.02 -0.04 0.89 0.93 3n59H1 GLY 17 H 0.03 0.21 0.20 -0.55 8.43 8.33 3n59H1 GLY 17 HA2 0.02 0.10 0.37 -0.51 4.01 3.99 3n59H1 GLY 17 HA3 0.02 0.05 0.52 -0.51 4.01 4.09 3n59H1 ARG 18 H 0.02 0.25 -0.59 -0.55 8.46 7.59 3n59H1 ARG 18 HA 0.02 0.14 0.45 -0.75 4.34 4.19 3n59H1 GLY 25 HA2 0.02 -0.01 0.25 -0.51 4.01 3.75 3n59H1 GLY 25 HA3 0.02 -0.08 0.19 -0.51 4.01 3.64 3n59H1 GLY 26 H 0.01 0.12 0.05 -0.55 8.43 8.07 3n59H1 GLY 26 HA2 0.01 0.21 0.37 -0.51 4.01 4.09 3n59H1 GLY 26 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 3n59H1 THR 27 H 0.02 0.14 -0.76 -0.55 8.28 7.12 3n59H1 THR 27 HA 0.00 0.04 0.60 -0.75 4.39 4.28 3n59H1 THR 27 HB 0.01 -0.00 0.02 -0.04 4.32 4.30 3n59H1 THR 27 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 3n59H1 THR 28 H 0.00 0.09 0.17 -0.55 8.28 7.99 3n59H1 THR 28 HA 0.03 0.54 0.50 -0.75 4.39 4.71 3n59H1 THR 28 HB 0.03 -0.05 0.20 -0.04 4.32 4.46 3n59H1 THR 28 HG23 0.01 0.07 0.06 -0.04 1.22 1.33 3n59H1 HIS 29 H 0.11 0.32 0.19 -0.55 8.41 8.49 3n59H1 HIS 29 HA -0.05 0.10 0.50 -0.75 4.63 4.43 3n59H1 HIS 29 HB2 -0.01 0.11 0.22 -0.04 3.26 3.54 3n59H1 HIS 29 HB3 -0.02 0.02 0.13 -0.04 3.20 3.29 3n59H1 HIS 29 HD2 -0.04 0.12 -0.03 -0.04 6.97 6.98 3n59H1 HIS 29 HE1 -0.06 0.03 -0.17 -0.04 7.75 7.51 3n59H1 ASP 30 H 0.05 0.12 -0.07 -0.55 8.40 7.95 3n59H1 ASP 30 HA -0.01 0.14 0.53 -0.75 4.63 4.53 3n59H1 ASP 30 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 3n59H1 ASP 30 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 3n59H1 GLU 31 H -0.03 0.05 -0.27 -0.55 8.60 7.81 3n59H1 GLU 31 HA -0.04 0.10 0.46 -0.75 4.29 4.06 3n59H1 GLU 31 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 3n59H1 GLU 31 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.95 3n59H1 GLU 31 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 3n59H1 GLU 31 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.26 3n59H1 LEU 32 H -0.13 0.45 -0.22 -0.55 8.37 7.92 3n59H1 LEU 32 HA -0.15 0.02 0.43 -0.75 4.35 3.89 3n59H1 LEU 32 HB2 -0.18 0.02 0.02 -0.04 1.64 1.46 3n59H1 LEU 32 HB3 -0.38 0.08 0.16 -0.04 1.64 1.46 3n59H1 LEU 32 HG -0.51 0.03 -0.28 -0.04 1.64 0.84 3n59H1 LEU 32 HD13 -0.50 -0.02 0.00 -0.04 0.93 0.36 3n59H1 LEU 32 HD23 -0.46 -0.00 -0.05 -0.04 0.89 0.33 3n59H1 VAL 33 H -0.27 0.55 -0.16 -0.55 8.24 7.80 3n59H1 VAL 33 HA -0.21 0.01 0.45 -0.75 4.13 3.63 3n59H1 VAL 33 HB -0.11 0.11 0.19 -0.04 2.12 2.27 3n59H1 VAL 33 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.80 3n59H1 VAL 33 HG23 -0.24 0.06 0.04 -0.04 0.95 0.76 3n59H1 ALA 34 H -0.09 0.42 -0.21 -0.55 8.40 7.98 3n59H1 ALA 34 HA -0.05 0.04 0.41 -0.75 4.34 3.98 3n59H1 ALA 34 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 3n59H1 LEU 35 H -0.08 0.60 -0.09 -0.55 8.37 8.25 3n59H1 LEU 35 HA -0.04 0.03 0.42 -0.75 4.35 4.01 3n59H1 LEU 35 HB2 -0.08 0.07 0.16 -0.04 1.64 1.75 3n59H1 LEU 35 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 3n59H1 LEU 35 HG -0.04 0.04 0.04 -0.04 1.64 1.65 3n59H1 LEU 35 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 3n59H1 LEU 35 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 3n59H1 ILE 36 H -0.10 0.57 -0.16 -0.55 8.25 8.00 3n59H1 ILE 36 HA -0.04 -0.01 0.40 -0.75 4.18 3.78 3n59H1 ILE 36 HB -0.13 0.11 0.15 -0.04 1.89 1.98 3n59H1 ILE 36 HG12 -0.06 -0.07 -0.08 -0.04 1.49 1.24 3n59H1 ILE 36 HG13 -0.16 0.03 0.03 -0.04 1.21 1.07 3n59H1 ILE 36 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.64 3n59H1 ILE 36 HD13 -0.40 -0.02 -0.12 -0.04 0.88 0.29 3n59H1 GLU 37 H -0.07 0.62 -0.03 -0.55 8.60 8.57 3n59H1 GLU 37 HA -0.04 0.01 0.48 -0.75 4.29 3.99 3n59H1 GLU 37 HB2 -0.05 0.08 0.17 -0.04 2.09 2.25 3n59H1 GLU 37 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 3n59H1 GLU 37 HG2 -0.05 0.05 0.14 -0.04 2.34 2.45 3n59H1 GLU 37 HG3 -0.07 0.00 0.13 -0.04 2.34 2.37 3n59H1 ARG 38 H -0.03 0.48 -0.26 -0.55 8.46 8.10 3n59H1 ARG 38 HA -0.02 0.03 0.54 -0.75 4.34 4.14 3n59H1 ARG 38 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 3n59H1 ARG 38 HB3 -0.02 0.10 0.18 -0.04 1.80 2.02 3n59H1 ARG 38 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 3n59H1 ARG 38 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 3n59H1 GLU 39 H -0.02 0.55 -0.04 -0.55 8.60 8.54 3n59H1 GLU 39 HA -0.00 0.01 0.43 -0.75 4.29 3.98 3n59H1 GLU 39 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 3n59H1 GLU 39 HB3 0.00 0.06 0.10 -0.04 1.99 2.12 3n59H1 GLU 39 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 3n59H1 GLU 39 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 3n59H1 ALA 40 H -0.01 0.60 -0.11 -0.55 8.40 8.33 3n59H1 ALA 40 HA -0.00 0.03 0.41 -0.75 4.34 4.03 3n59H1 ALA 40 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.31 3n59H1 ALA 41 H -0.01 0.35 -0.28 -0.55 8.40 7.91 3n59H1 ALA 41 HA -0.01 0.09 0.52 -0.75 4.34 4.18 3n59H1 ALA 41 HB3 -0.01 0.03 0.16 -0.04 1.41 1.55 3n59H1 GLU 42 H -0.01 0.32 -0.21 -0.55 8.60 8.16 3n59H1 GLU 42 HA -0.00 0.04 0.52 -0.75 4.29 4.09 3n59H1 GLU 42 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 3n59H1 GLU 42 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 3n59H1 GLU 42 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 3n59H1 GLU 42 HG3 -0.01 0.09 0.05 -0.04 2.34 2.43 3n59H1 LEU 43 H -0.00 0.29 -0.29 -0.55 8.37 7.82 3n59H1 LEU 43 HA -0.00 0.10 0.64 -0.75 4.35 4.33 3n59H1 LEU 43 HB2 0.00 0.03 0.04 -0.04 1.64 1.67 3n59H1 LEU 43 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 3n59H1 LEU 43 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 3n59H1 LEU 43 HD13 0.02 -0.00 -0.23 -0.04 0.93 0.67 3n59H1 LEU 43 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 3n59H1 GLY 44 H -0.00 0.17 -0.40 -0.55 8.43 7.65 3n59H1 GLY 44 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 3n59H1 GLY 44 HA3 -0.01 0.04 0.52 -0.51 4.01 4.06 3n59H1 LEU 45 H -0.01 0.77 0.18 -0.55 8.37 8.76 3n59H1 LEU 45 HA -0.01 0.23 0.91 -0.75 4.35 4.72 3n59H1 LEU 45 HB2 -0.00 -0.16 -0.04 -0.04 1.64 1.40 3n59H1 LEU 45 HB3 -0.00 0.07 -0.00 -0.04 1.64 1.66 3n59H1 LEU 45 HG -0.00 0.05 -0.47 -0.04 1.64 1.18 3n59H1 LEU 45 HD13 0.01 -0.05 -0.14 -0.04 0.93 0.70 3n59H1 LEU 45 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 3n59H1 LYS 46 H -0.01 0.87 0.26 -0.55 8.42 8.98 3n59H1 LYS 46 HA -0.02 0.10 0.87 -0.75 4.32 4.52 3n59H1 LYS 46 HB2 -0.01 0.02 -0.05 -0.04 1.87 1.78 3n59H1 LYS 46 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 3n59H1 LYS 46 HG2 -0.03 -0.01 -0.22 -0.04 1.46 1.16 3n59H1 LYS 46 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 3n59H1 ALA 47 H -0.03 0.17 0.09 -0.55 8.40 8.09 3n59H1 ALA 47 HA -0.03 0.44 1.04 -0.75 4.34 5.04 3n59H1 ALA 47 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.22 3n59H1 VAL 48 H -0.06 0.61 0.23 -0.55 8.24 8.46 3n59H1 VAL 48 HA -0.09 0.11 0.89 -0.75 4.13 4.29 3n59H1 VAL 48 HB -0.12 -0.01 0.13 -0.04 2.12 2.09 3n59H1 VAL 48 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.65 3n59H1 VAL 48 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 3n59H1 VAL 49 H -0.11 0.21 0.12 -0.55 8.24 7.91 3n59H1 VAL 49 HA -0.12 0.32 0.96 -0.75 4.13 4.53 3n59H1 VAL 49 HB -0.11 -0.04 0.12 -0.04 2.12 2.05 3n59H1 VAL 49 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 3n59H1 VAL 49 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.73 3n59H1 ARG 50 H -0.17 0.71 0.41 -0.55 8.46 8.85 3n59H1 ARG 50 HA -0.17 0.10 0.84 -0.75 4.34 4.35 3n59H1 ARG 50 HB2 -1.03 0.04 0.00 -0.04 1.90 0.87 3n59H1 ARG 50 HB3 -1.57 -0.03 -0.05 -0.04 1.80 0.11 3n59H1 ARG 50 HG2 -0.43 -0.02 0.01 -0.04 1.67 1.19 3n59H1 ARG 50 HG3 -0.41 0.08 -0.53 -0.04 1.67 0.77 3n59H1 ARG 50 HD2 -1.65 -0.04 -0.08 -0.04 3.22 1.41 3n59H1 ARG 50 HD3 -0.49 0.01 -0.10 -0.04 3.22 2.60 3n59H1 GLN 51 H 0.04 0.23 0.19 -0.55 8.47 8.39 3n59H1 GLN 51 HA 0.14 0.38 1.05 -0.75 4.36 5.18 3n59H1 GLN 51 HB2 -0.29 0.01 -0.10 -0.04 2.15 1.73 3n59H1 GLN 51 HB3 -0.22 -0.03 0.03 -0.04 2.02 1.75 3n59H1 GLN 51 HG2 -0.03 0.20 -0.09 -0.04 2.40 2.44 3n59H1 GLN 51 HG3 -0.40 -0.06 -0.29 -0.04 2.39 1.60 3n59H1 GLN 51 HE21 -0.01 -0.22 -0.36 -0.04 6.97 6.34 3n59H1 GLN 51 HE22 0.00 0.75 -0.22 -0.04 7.69 8.18 3n59H1 SER 52 H 0.18 0.71 0.27 -0.55 8.46 9.08 3n59H1 SER 52 HA 0.07 0.07 0.50 -0.75 4.49 4.38 3n59H1 SER 52 HB2 0.08 0.18 -0.10 -0.04 3.95 4.07 3n59H1 SER 52 HB3 -0.05 0.06 -0.06 -0.04 3.93 3.83 3n59H1 ASP 53 H -0.01 0.20 0.13 -0.55 8.40 8.18 3n59H1 ASP 53 HA -0.00 0.09 0.73 -0.75 4.63 4.70 3n59H1 ASP 53 HB2 -0.01 0.07 0.10 -0.04 2.71 2.82 3n59H1 ASP 53 HB3 -0.01 0.05 0.16 -0.04 2.70 2.86 3n59H1 SER 54 H -0.07 0.07 -0.10 -0.55 8.46 7.81 3n59H1 SER 54 HA -0.06 0.19 0.80 -0.75 4.49 4.66 3n59H1 SER 54 HB2 -0.08 0.13 0.07 -0.04 3.95 4.02 3n59H1 SER 54 HB3 -0.15 0.03 0.15 -0.04 3.93 3.92 3n59H1 GLU 55 H -0.05 0.26 0.19 -0.55 8.60 8.45 3n59H1 GLU 55 HA -0.06 0.11 0.42 -0.75 4.29 4.01 3n59H1 GLU 55 HB2 -0.03 0.07 0.15 -0.04 2.09 2.23 3n59H1 GLU 55 HB3 -0.05 0.00 0.13 -0.04 1.99 2.04 3n59H1 GLU 55 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 3n59H1 GLU 55 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.30 3n59H1 ALA 56 H -0.09 0.10 -0.11 -0.55 8.40 7.76 3n59H1 ALA 56 HA -0.08 0.11 0.36 -0.75 4.34 3.97 3n59H1 ALA 56 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 3n59H1 GLN 57 H -0.22 0.03 -0.33 -0.55 8.47 7.40 3n59H1 GLN 57 HA -0.48 0.11 0.44 -0.75 4.36 3.68 3n59H1 GLN 57 HB2 -0.36 -0.03 0.07 -0.04 2.15 1.79 3n59H1 GLN 57 HB3 -0.45 0.06 0.07 -0.04 2.02 1.66 3n59H1 GLN 57 HG2 -0.71 -0.01 -0.03 -0.04 2.40 1.61 3n59H1 GLN 57 HG3 -2.22 0.04 -0.24 -0.04 2.39 -0.07 3n59H1 GLN 57 HE21 -0.46 0.06 -0.01 -0.04 6.97 6.52 3n59H1 GLN 57 HE22 -1.88 -0.06 0.06 -0.04 7.69 5.77 3n59H1 LEU 58 H -0.26 0.35 -0.22 -0.55 8.37 7.69 3n59H1 LEU 58 HA -0.03 0.07 0.38 -0.75 4.35 4.02 3n59H1 LEU 58 HB2 -0.07 0.08 0.09 -0.04 1.64 1.71 3n59H1 LEU 58 HB3 0.03 0.00 -0.05 -0.04 1.64 1.58 3n59H1 LEU 58 HG -0.07 0.16 -0.06 -0.04 1.64 1.62 3n59H1 LEU 58 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3n59H1 LEU 58 HD23 0.21 0.02 -0.14 -0.04 0.89 0.94 3n59H1 LEU 59 H -0.17 0.48 -0.14 -0.55 8.37 7.99 3n59H1 LEU 59 HA -0.26 0.04 0.40 -0.75 4.35 3.78 3n59H1 LEU 59 HB2 -0.11 0.11 0.12 -0.04 1.64 1.72 3n59H1 LEU 59 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 3n59H1 LEU 59 HG -0.08 0.14 -0.04 -0.04 1.64 1.61 3n59H1 LEU 59 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3n59H1 LEU 59 HD23 -0.05 -0.03 -0.22 -0.04 0.89 0.55 3n59H1 ASP 60 H -0.23 0.43 -0.21 -0.55 8.40 7.85 3n59H1 ASP 60 HA 0.12 0.03 0.40 -0.75 4.63 4.43 3n59H1 ASP 60 HB2 -0.11 -0.00 0.11 -0.04 2.71 2.67 3n59H1 ASP 60 HB3 -0.37 0.15 0.15 -0.04 2.70 2.60 3n59H1 TRP 61 H -0.13 0.39 -0.25 -0.55 7.97 7.43 3n59H1 TRP 61 HA -0.01 0.04 0.41 -0.75 4.62 4.30 3n59H1 TRP 61 HB2 -0.04 0.07 0.10 -0.04 3.23 3.32 3n59H1 TRP 61 HB3 -0.02 0.00 -0.05 -0.04 3.23 3.12 3n59H1 TRP 61 HD1 -0.00 0.01 -0.09 -0.04 7.22 7.09 3n59H1 TRP 61 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 3n59H1 TRP 61 HE3 -0.01 0.01 -0.14 -0.04 7.59 7.40 3n59H1 TRP 61 HZ2 -0.00 0.00 -0.05 -0.04 7.44 7.34 3n59H1 TRP 61 HZ3 -0.01 -0.04 -0.43 -0.04 7.13 6.60 3n59H1 TRP 61 HH2 -0.01 0.13 -0.23 -0.04 7.19 7.03 3n59H1 ILE 62 H 0.01 0.48 -0.17 -0.55 8.25 8.02 3n59H1 ILE 62 HA 0.05 0.05 0.43 -0.75 4.18 3.97 3n59H1 ILE 62 HB -0.20 0.06 0.10 -0.04 1.89 1.81 3n59H1 ILE 62 HG12 0.01 0.27 0.02 -0.04 1.49 1.76 3n59H1 ILE 62 HG13 -0.02 -0.09 -0.08 -0.04 1.21 0.97 3n59H1 ILE 62 HG23 0.00 -0.01 -0.35 -0.04 0.93 0.54 3n59H1 ILE 62 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 3n59H1 HIS 63 H -0.29 0.56 -0.12 -0.55 8.41 8.02 3n59H1 HIS 63 HA 0.03 0.05 0.40 -0.75 4.63 4.36 3n59H1 HIS 63 HB2 0.04 0.12 0.14 -0.04 3.26 3.52 3n59H1 HIS 63 HB3 0.02 -0.04 0.03 -0.04 3.20 3.17 3n59H1 HIS 63 HD2 0.01 0.04 -0.00 -0.04 6.97 6.98 3n59H1 HIS 63 HE1 -0.02 -0.11 -0.15 -0.04 7.75 7.42 3n59H1 GLN 64 H 0.16 0.44 -0.21 -0.55 8.47 8.31 3n59H1 GLN 64 HA 0.10 0.01 0.40 -0.75 4.36 4.11 3n59H1 GLN 64 HB2 0.17 0.12 0.15 -0.04 2.15 2.54 3n59H1 GLN 64 HB3 0.10 -0.02 -0.02 -0.04 2.02 2.03 3n59H1 GLN 64 HG2 0.11 -0.04 0.01 -0.04 2.40 2.45 3n59H1 GLN 64 HG3 0.16 0.11 0.06 -0.04 2.39 2.67 3n59H1 GLN 64 HE21 0.28 -0.07 -0.10 -0.04 6.97 7.05 3n59H1 GLN 64 HE22 0.16 0.00 -0.10 -0.04 7.69 7.70 3n59H1 ALA 65 H 0.09 0.50 -0.14 -0.55 8.40 8.31 3n59H1 ALA 65 HA 0.04 -0.00 0.45 -0.75 4.34 4.07 3n59H1 ALA 65 HB3 0.04 0.07 0.07 -0.04 1.41 1.55 3n59H1 ALA 66 H 0.07 0.55 -0.19 -0.55 8.40 8.29 3n59H1 ALA 66 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 3n59H1 ALA 66 HB3 0.07 0.04 0.02 -0.04 1.41 1.51 3n59H1 ASP 67 H 0.07 0.52 -0.07 -0.55 8.40 8.37 3n59H1 ASP 67 HA 0.03 0.04 0.47 -0.75 4.63 4.42 3n59H1 ASP 67 HB2 0.05 0.08 0.15 -0.04 2.71 2.95 3n59H1 ASP 67 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 3n59H1 ALA 68 H 0.04 0.35 -0.30 -0.55 8.40 7.94 3n59H1 ALA 68 HA 0.02 0.10 0.72 -0.75 4.34 4.43 3n59H1 ALA 68 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 3n59H1 ALA 69 H 0.03 0.24 -0.40 -0.55 8.40 7.71 3n59H1 ALA 69 HA 0.02 -0.05 0.37 -0.75 4.34 3.94 3n59H1 ALA 69 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3n59H1 GLU 70 H 0.02 0.38 -0.01 -0.55 8.60 8.44 3n59H1 GLU 70 HA 0.01 0.24 0.87 -0.75 4.29 4.67 3n59H1 GLU 70 HB2 0.01 -0.16 0.07 -0.04 2.09 1.97 3n59H1 GLU 70 HB3 0.00 0.15 0.07 -0.04 1.99 2.17 3n59H1 GLU 70 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 3n59H1 GLU 70 HG3 0.01 0.11 -0.26 -0.04 2.34 2.16 3n59H1 PRO 71 HA 0.02 0.22 0.42 -0.51 4.44 4.59 3n59H1 PRO 71 HB2 0.02 -0.11 -0.03 -0.04 2.28 2.12 3n59H1 PRO 71 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 3n59H1 PRO 71 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 3n59H1 PRO 71 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 3n59H1 PRO 71 HD2 0.01 0.32 0.35 -0.04 3.68 4.32 3n59H1 PRO 71 HD3 0.01 0.21 0.34 -0.04 3.65 4.17 3n59H1 VAL 72 H 0.02 0.56 0.34 -0.55 8.24 8.61 3n59H1 VAL 72 HA 0.01 0.27 1.08 -0.75 4.13 4.73 3n59H1 VAL 72 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 3n59H1 VAL 72 HG13 0.02 -0.06 -0.24 -0.04 0.97 0.66 3n59H1 VAL 72 HG23 0.02 0.04 -0.14 -0.04 0.95 0.83 3n59H1 ILE 73 H 0.02 0.96 0.40 -0.55 8.25 9.08 3n59H1 ILE 73 HA -0.00 0.21 0.97 -0.75 4.18 4.60 3n59H1 ILE 73 HB 0.07 -0.06 0.18 -0.04 1.89 2.04 3n59H1 ILE 73 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 3n59H1 ILE 73 HG13 0.03 0.04 -0.29 -0.04 1.21 0.95 3n59H1 ILE 73 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 3n59H1 ILE 73 HD13 0.06 0.01 -0.24 -0.04 0.88 0.68 3n59H1 LEU 74 H -0.04 0.76 0.25 -0.55 8.37 8.79 3n59H1 LEU 74 HA 0.03 0.30 1.11 -0.75 4.35 5.03 3n59H1 LEU 74 HB2 0.01 0.06 -0.19 -0.04 1.64 1.48 3n59H1 LEU 74 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 3n59H1 LEU 74 HG -0.03 -0.19 -0.27 -0.04 1.64 1.10 3n59H1 LEU 74 HD13 0.04 0.04 -0.15 -0.04 0.93 0.81 3n59H1 LEU 74 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3n59H1 ASN 75 H 0.04 0.71 0.32 -0.55 8.53 9.06 3n59H1 ASN 75 HA -0.22 0.24 0.95 -0.75 4.76 4.97 3n59H1 ASN 75 HB2 -0.09 0.05 0.07 -0.04 2.88 2.86 3n59H1 ASN 75 HB3 0.12 -0.04 0.29 -0.04 2.79 3.12 3n59H1 ASN 75 HD21 0.04 -0.17 0.04 -0.04 7.03 6.90 3n59H1 ASN 75 HD22 0.10 0.04 -0.05 -0.04 7.74 7.79 3n59H1 ALA 76 H -0.13 0.26 0.06 -0.55 8.40 8.04 3n59H1 ALA 76 HA 0.01 0.14 0.49 -0.75 4.34 4.22 3n59H1 ALA 76 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 3n59H1 GLY 77 H -0.04 0.11 -0.22 -0.55 8.43 7.73 3n59H1 GLY 77 HA2 0.06 0.08 0.31 -0.51 4.01 3.95 3n59H1 GLY 77 HA3 0.04 0.16 0.50 -0.51 4.01 4.21 3n59H1 GLY 78 H 0.06 0.23 0.24 -0.55 8.43 8.42 3n59H1 GLY 78 HA2 0.17 0.12 0.44 -0.51 4.01 4.23 3n59H1 GLY 78 HA3 0.10 0.08 0.36 -0.51 4.01 4.04 3n59H1 LEU 79 H 0.01 0.40 -0.23 -0.55 8.37 8.00 3n59H1 LEU 79 HA 0.03 0.06 0.48 -0.75 4.35 4.17 3n59H1 LEU 79 HB2 -0.00 0.17 0.09 -0.04 1.64 1.85 3n59H1 LEU 79 HB3 0.00 -0.06 0.11 -0.04 1.64 1.64 3n59H1 LEU 79 HG 0.01 0.03 0.12 -0.04 1.64 1.76 3n59H1 LEU 79 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 3n59H1 LEU 79 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3n59H1 THR 80 H -0.11 0.34 -0.54 -0.55 8.28 7.41 3n59H1 THR 80 HA -0.04 0.03 0.42 -0.75 4.39 4.05 3n59H1 THR 80 HB -0.70 0.14 0.07 -0.04 4.32 3.79 3n59H1 THR 80 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.22 3n59H1 HIS 81 H -0.21 0.24 -0.25 -0.55 8.41 7.65 3n59H1 HIS 81 HA 0.08 0.19 0.60 -0.75 4.63 4.74 3n59H1 HIS 81 HB2 0.17 -0.04 0.03 -0.04 3.26 3.39 3n59H1 HIS 81 HB3 0.17 0.17 0.19 -0.04 3.20 3.69 3n59H1 HIS 81 HD2 0.17 -0.06 0.05 -0.04 6.97 7.09 3n59H1 HIS 81 HE1 -0.20 0.04 0.03 -0.04 7.75 7.58 3n59H1 THR 82 H 0.17 0.05 -0.34 -0.55 8.28 7.62 3n59H1 THR 82 HA 0.29 0.29 0.94 -0.75 4.39 5.16 3n59H1 THR 82 HB 0.07 -0.03 0.04 -0.04 4.32 4.37 3n59H1 THR 82 HG23 0.13 0.02 -0.12 -0.04 1.22 1.21 3n59H1 SER 83 H 0.09 0.50 0.10 -0.55 8.46 8.61 3n59H1 SER 83 HA -0.07 0.12 0.76 -0.75 4.49 4.55 3n59H1 SER 83 HB2 -0.01 -0.00 0.10 -0.04 3.95 3.99 3n59H1 SER 83 HB3 -0.00 0.18 0.21 -0.04 3.93 4.27 3n59H1 VAL 84 H -0.22 0.26 0.25 -0.55 8.24 7.98 3n59H1 VAL 84 HA -0.30 0.20 0.69 -0.75 4.13 3.97 3n59H1 VAL 84 HB -0.18 -0.02 0.13 -0.04 2.12 2.01 3n59H1 VAL 84 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.80 3n59H1 VAL 84 HG23 -0.57 0.05 -0.01 -0.04 0.95 0.37 3n59H1 ALA 85 H -0.08 0.08 0.05 -0.55 8.40 7.90 3n59H1 ALA 85 HA -0.03 0.16 0.44 -0.75 4.34 4.16 3n59H1 ALA 85 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3n59H1 LEU 86 H -0.04 0.03 -0.33 -0.55 8.37 7.48 3n59H1 LEU 86 HA -0.03 0.09 0.40 -0.75 4.35 4.05 3n59H1 LEU 86 HB2 -0.02 -0.09 0.02 -0.04 1.64 1.50 3n59H1 LEU 86 HB3 -0.01 0.15 -0.03 -0.04 1.64 1.70 3n59H1 LEU 86 HG -0.00 0.08 -0.18 -0.04 1.64 1.50 3n59H1 LEU 86 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.79 3n59H1 LEU 86 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 3n59H1 ARG 87 H -0.03 0.15 -0.42 -0.55 8.46 7.61 3n59H1 ARG 87 HA 0.02 0.07 0.41 -0.75 4.34 4.08 3n59H1 ARG 87 HB2 0.05 -0.01 0.04 -0.04 1.90 1.95 3n59H1 ARG 87 HB3 -0.03 0.04 0.19 -0.04 1.80 1.96 3n59H1 ARG 87 HG2 0.04 -0.02 -0.26 -0.04 1.67 1.38 3n59H1 ARG 87 HG3 0.07 0.17 0.07 -0.04 1.67 1.94 3n59H1 ARG 87 HD2 0.21 -0.02 0.07 -0.04 3.22 3.44 3n59H1 ARG 87 HD3 0.04 -0.08 0.01 -0.04 3.22 3.15 3n59H1 ASP 88 H -0.01 0.51 -0.13 -0.55 8.40 8.22 3n59H1 ASP 88 HA 0.02 0.09 0.37 -0.75 4.63 4.36 3n59H1 ASP 88 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 3n59H1 ASP 88 HB3 0.02 -0.00 0.00 -0.04 2.70 2.68 3n59H1 ALA 89 H 0.02 0.31 -0.26 -0.55 8.40 7.92 3n59H1 ALA 89 HA 0.10 0.08 0.51 -0.75 4.34 4.27 3n59H1 ALA 89 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 3n59H1 CYS 90 H 0.01 0.46 -0.15 -0.55 8.50 8.27 3n59H1 CYS 90 HA 0.02 0.02 0.40 -0.75 4.58 4.26 3n59H1 CYS 90 HB2 0.02 0.10 0.10 -0.04 2.97 3.15 3n59H1 CYS 90 HB3 0.02 0.03 0.00 -0.04 2.97 2.97 3n59H1 ALA 91 H 0.03 0.21 -0.48 -0.55 8.40 7.61 3n59H1 ALA 91 HA 0.03 0.12 0.48 -0.75 4.34 4.21 3n59H1 ALA 91 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3n59H1 GLU 92 H 0.04 0.28 -0.40 -0.55 8.60 7.98 3n59H1 GLU 92 HA 0.03 0.02 0.42 -0.75 4.29 4.01 3n59H1 GLU 92 HB2 0.07 0.28 0.14 -0.04 2.09 2.54 3n59H1 GLU 92 HB3 0.06 -0.07 -0.04 -0.04 1.99 1.89 3n59H1 GLU 92 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 3n59H1 GLU 92 HG3 0.05 0.04 0.06 -0.04 2.34 2.45 3n59H1 LEU 93 H 0.03 0.22 -0.42 -0.55 8.37 7.66 3n59H1 LEU 93 HA 0.03 -0.11 0.36 -0.75 4.35 3.88 3n59H1 LEU 93 HB2 0.02 0.14 0.07 -0.04 1.64 1.83 3n59H1 LEU 93 HB3 0.03 0.07 -0.03 -0.04 1.64 1.67 3n59H1 LEU 93 HG 0.03 -0.03 0.09 -0.04 1.64 1.69 3n59H1 LEU 93 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 3n59H1 LEU 93 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 3n59H1 SER 94 H 0.03 0.03 0.25 -0.55 8.46 8.22 3n59H1 SER 94 HA 0.02 0.17 0.80 -0.75 4.49 4.73 3n59H1 SER 94 HB2 0.02 -0.05 0.10 -0.04 3.95 3.97 3n59H1 SER 94 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 3n59H1 ALA 95 H 0.03 -0.05 -0.01 -0.55 8.40 7.83 3n59H1 ALA 95 HA 0.03 0.13 0.62 -0.75 4.34 4.37 3n59H1 ALA 95 HB3 0.02 0.07 -0.28 -0.04 1.41 1.19 3n59H1 PRO 96 HA 0.03 0.07 0.37 -0.51 4.44 4.40 3n59H1 PRO 96 HB2 0.07 -0.03 -0.02 -0.04 2.28 2.27 3n59H1 PRO 96 HB3 0.08 -0.02 0.06 -0.04 2.02 2.10 3n59H1 PRO 96 HG2 0.02 0.07 0.08 -0.04 2.03 2.16 3n59H1 PRO 96 HG3 0.03 0.05 0.08 -0.04 2.03 2.16 3n59H1 PRO 96 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 3n59H1 PRO 96 HD3 0.03 0.17 0.23 -0.04 3.65 4.04 3n59H1 LEU 97 H 0.01 0.11 0.25 -0.55 8.37 8.19 3n59H1 LEU 97 HA 0.01 0.29 1.03 -0.75 4.35 4.92 3n59H1 LEU 97 HB2 0.01 0.14 0.03 -0.04 1.64 1.78 3n59H1 LEU 97 HB3 0.00 0.04 0.22 -0.04 1.64 1.86 3n59H1 LEU 97 HG -0.01 -0.13 -0.29 -0.04 1.64 1.17 3n59H1 LEU 97 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 3n59H1 LEU 97 HD23 0.01 0.03 -0.10 -0.04 0.89 0.78 3n59H1 ILE 98 H -0.01 0.75 0.36 -0.55 8.25 8.80 3n59H1 ILE 98 HA -0.07 0.20 1.13 -0.75 4.18 4.68 3n59H1 ILE 98 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 3n59H1 ILE 98 HG12 -0.16 -0.01 -0.14 -0.04 1.49 1.14 3n59H1 ILE 98 HG13 -0.01 -0.02 -0.29 -0.04 1.21 0.86 3n59H1 ILE 98 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.53 3n59H1 ILE 98 HD13 0.08 0.00 -0.07 -0.04 0.88 0.86 3n59H1 GLU 99 H -0.06 0.65 0.34 -0.55 8.60 8.99 3n59H1 GLU 99 HA -0.10 0.19 0.82 -0.75 4.29 4.45 3n59H1 GLU 99 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 3n59H1 GLU 99 HB3 -0.02 0.02 0.20 -0.04 1.99 2.15 3n59H1 GLU 99 HG2 -0.07 -0.01 -0.20 -0.04 2.34 2.02 3n59H1 GLU 99 HG3 -0.09 -0.04 0.05 -0.04 2.34 2.23 3n59H1 VAL 100 H -0.25 0.69 0.40 -0.55 8.24 8.54 3n59H1 VAL 100 HA -0.17 0.29 1.05 -0.75 4.13 4.54 3n59H1 VAL 100 HB -0.42 -0.02 -0.14 -0.04 2.12 1.50 3n59H1 VAL 100 HG13 -0.74 -0.04 -0.32 -0.04 0.97 -0.18 3n59H1 VAL 100 HG23 -0.24 0.02 -0.35 -0.04 0.95 0.34 3n59H1 HIS 101 H -0.03 0.83 0.39 -0.55 8.41 9.04 3n59H1 HIS 101 HA -0.06 0.05 0.80 -0.75 4.63 4.67 3n59H1 HIS 101 HB2 -0.05 -0.03 0.20 -0.04 3.26 3.34 3n59H1 HIS 101 HB3 -0.03 -0.00 0.11 -0.04 3.20 3.24 3n59H1 HIS 101 HD2 -0.05 0.05 -0.27 -0.04 6.97 6.66 3n59H1 HIS 101 HE1 -0.13 -0.01 0.03 -0.04 7.75 7.60 3n59H1 ILE 102 H 0.06 0.12 0.12 -0.55 8.25 8.00 3n59H1 ILE 102 HA 0.02 0.17 0.42 -0.75 4.18 4.04 3n59H1 ILE 102 HB 0.07 -0.02 0.10 -0.04 1.89 2.01 3n59H1 ILE 102 HG12 0.18 0.05 -0.19 -0.04 1.49 1.49 3n59H1 ILE 102 HG13 0.08 -0.05 -0.06 -0.04 1.21 1.15 3n59H1 ILE 102 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 3n59H1 ILE 102 HD13 0.17 0.02 -0.03 -0.04 0.88 1.00 3n59H1 SER 103 H 0.06 0.04 0.03 -0.55 8.46 8.05 3n59H1 SER 103 HA 0.02 0.19 0.66 -0.75 4.49 4.60 3n59H1 SER 103 HB2 0.00 0.09 0.00 -0.04 3.95 4.01 3n59H1 SER 103 HB3 0.03 0.04 0.03 -0.04 3.93 3.98 3n59H1 ASN 104 H 0.00 0.24 0.11 -0.55 8.53 8.34 3n59H1 ASN 104 HA 0.00 0.07 0.62 -0.75 4.76 4.70 3n59H1 ASN 104 HB2 0.01 0.13 0.14 -0.04 2.88 3.12 3n59H1 ASN 104 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 3n59H1 ASN 104 HD21 0.03 0.06 -0.05 -0.04 7.03 7.03 3n59H1 ASN 104 HD22 0.02 0.06 0.00 -0.04 7.74 7.77 3n59H1 VAL 105 H -0.14 0.25 0.10 -0.55 8.24 7.90 3n59H1 VAL 105 HA -0.17 0.03 0.17 -0.75 4.13 3.40 3n59H1 VAL 105 HB -0.36 -0.02 0.07 -0.04 2.12 1.76 3n59H1 VAL 105 HG13 -0.71 0.01 -0.22 -0.04 0.97 0.02 3n59H1 VAL 105 HG23 -0.22 -0.02 0.00 -0.04 0.95 0.67 3n59H1 HIS 106 H -0.08 0.01 -0.46 -0.55 8.41 7.33 3n59H1 HIS 106 HA -0.10 0.20 0.47 -0.75 4.63 4.45 3n59H1 HIS 106 HB2 -0.05 -0.01 -0.06 -0.04 3.26 3.10 3n59H1 HIS 106 HB3 -0.05 0.07 0.05 -0.04 3.20 3.22 3n59H1 HIS 106 HD2 -0.05 -0.06 -0.06 -0.04 6.97 6.76 3n59H1 HIS 106 HE1 -0.05 0.11 -0.04 -0.04 7.75 7.72 3n59H1 ALA 107 H -0.02 0.28 -0.32 -0.55 8.40 7.78 3n59H1 ALA 107 HA -0.01 0.19 0.68 -0.75 4.34 4.44 3n59H1 ALA 107 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 3n59H1 ARG 108 H -0.10 0.14 -0.56 -0.55 8.46 7.38 3n59H1 ARG 108 HA -0.08 0.18 0.72 -0.75 4.34 4.40 3n59H1 ARG 108 HB2 -0.19 0.14 0.06 -0.04 1.90 1.86 3n59H1 ARG 108 HB3 -0.14 -0.15 0.15 -0.04 1.80 1.62 3n59H1 ARG 108 HG2 -0.06 0.05 -0.15 -0.04 1.67 1.47 3n59H1 ARG 108 HG3 -0.07 0.08 -0.21 -0.04 1.67 1.42 3n59H1 ARG 108 HD2 -0.04 -0.07 -0.17 -0.04 3.22 2.89 3n59H1 ARG 108 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.97 3n59H1 GLU 109 H -0.28 0.05 0.11 -0.55 8.60 7.93 3n59H1 GLU 109 HA -0.17 0.14 0.47 -0.75 4.29 3.97 3n59H1 GLU 109 HB2 -1.13 -0.06 0.07 -0.04 2.09 0.93 3n59H1 GLU 109 HB3 -0.33 -0.04 0.12 -0.04 1.99 1.70 3n59H1 GLU 109 HG2 0.03 0.04 0.05 -0.04 2.34 2.41 3n59H1 GLU 109 HG3 -0.10 0.06 0.04 -0.04 2.34 2.30 3n59H1 GLU 110 H -0.13 0.15 0.17 -0.55 8.60 8.25 3n59H1 GLU 110 HA -0.12 0.19 0.33 -0.75 4.29 3.93 3n59H1 GLU 110 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 3n59H1 GLU 110 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 3n59H1 GLU 110 HG2 -0.04 0.01 0.07 -0.04 2.34 2.34 3n59H1 GLU 110 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 3n59H1 PHE 111 H -0.20 0.04 -0.17 -0.55 8.34 7.46 3n59H1 PHE 111 HA -0.07 0.14 0.42 -0.75 4.62 4.36 3n59H1 PHE 111 HB2 -0.05 0.07 0.09 -0.04 3.15 3.21 3n59H1 PHE 111 HB3 -0.04 0.00 0.08 -0.04 3.06 3.05 3n59H1 PHE 111 HD2 -0.10 0.03 -0.15 -0.04 7.28 7.01 3n59H1 PHE 111 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.29 3n59H1 PHE 111 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 3n59H1 ARG 112 H -0.70 0.26 -0.43 -0.55 8.46 7.04 3n59H1 ARG 112 HA -1.21 0.08 0.56 -0.75 4.34 3.02 3n59H1 ARG 112 HB2 -0.47 0.31 0.06 -0.04 1.90 1.76 3n59H1 ARG 112 HB3 -0.39 -0.07 0.07 -0.04 1.80 1.37 3n59H1 ARG 112 HG2 -0.36 -0.01 -0.01 -0.04 1.67 1.25 3n59H1 ARG 112 HG3 -1.06 -0.09 -0.02 -0.04 1.67 0.45 3n59H1 ARG 112 HD2 -0.26 0.03 0.03 -0.04 3.22 2.98 3n59H1 ARG 112 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 3n59H1 ARG 113 H -0.21 0.36 -0.38 -0.55 8.46 7.68 3n59H1 ARG 113 HA -0.23 0.03 0.32 -0.75 4.34 3.70 3n59H1 ARG 113 HB2 -0.03 0.14 0.08 -0.04 1.90 2.06 3n59H1 ARG 113 HB3 0.08 -0.05 0.11 -0.04 1.80 1.90 3n59H1 ARG 113 HG2 -0.10 -0.05 -0.10 -0.04 1.67 1.38 3n59H1 ARG 113 HG3 -0.13 0.06 -0.02 -0.04 1.67 1.53 3n59H1 ARG 113 HD2 -0.01 0.12 -0.02 -0.04 3.22 3.27 3n59H1 ARG 113 HD3 0.00 -0.04 0.02 -0.04 3.22 3.17 3n59H1 HIS 114 H -0.01 0.23 -0.58 -0.55 8.41 7.50 3n59H1 HIS 114 HA -0.03 0.16 0.90 -0.75 4.63 4.91 3n59H1 HIS 114 HB2 -0.06 0.01 -0.05 -0.04 3.26 3.12 3n59H1 HIS 114 HB3 -0.05 0.06 0.05 -0.04 3.20 3.22 3n59H1 HIS 114 HD2 -0.30 0.08 -0.15 -0.04 6.97 6.56 3n59H1 HIS 114 HE1 -0.24 0.02 -0.10 -0.04 7.75 7.39 3n59H1 SER 115 H -0.47 0.26 0.07 -0.55 8.46 7.78 3n59H1 SER 115 HA -0.16 0.25 0.82 -0.75 4.49 4.65 3n59H1 SER 115 HB2 -0.03 0.10 -0.14 -0.04 3.95 3.83 3n59H1 SER 115 HB3 -0.09 0.06 0.06 -0.04 3.93 3.92 3n59H1 TYR 116 H -0.04 0.67 0.25 -0.55 8.29 8.62 3n59H1 TYR 116 HA -0.06 0.14 0.61 -0.75 4.56 4.49 3n59H1 TYR 116 HB2 -0.00 0.08 0.03 -0.04 3.06 3.12 3n59H1 TYR 116 HB3 0.02 -0.02 0.02 -0.04 2.98 2.95 3n59H1 TYR 116 HD2 0.10 -0.03 -0.30 -0.04 7.15 6.87 3n59H1 TYR 116 HE2 0.13 0.07 -0.09 -0.04 6.85 6.92 3n59H1 LEU 117 H 0.01 0.00 -0.15 -0.55 8.37 7.69 3n59H1 LEU 117 HA 0.04 0.21 0.59 -0.75 4.35 4.44 3n59H1 LEU 117 HB2 0.01 -0.06 0.03 -0.04 1.64 1.58 3n59H1 LEU 117 HB3 0.01 0.07 -0.05 -0.04 1.64 1.62 3n59H1 LEU 117 HG 0.04 -0.01 -0.06 -0.04 1.64 1.56 3n59H1 LEU 117 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3n59H1 LEU 117 HD23 0.02 0.02 -0.19 -0.04 0.89 0.69 3n59H1 SER 118 H -0.02 -0.02 -0.19 -0.55 8.46 7.68 3n59H1 SER 118 HA -0.00 0.04 0.26 -0.75 4.49 4.03 3n59H1 SER 118 HB2 -0.04 0.10 0.07 -0.04 3.95 4.04 3n59H1 SER 118 HB3 -0.01 0.07 -0.07 -0.04 3.93 3.88 3n59H1 PRO 119 HA 0.01 0.08 0.34 -0.51 4.44 4.36 3n59H1 PRO 119 HB2 0.04 0.06 -0.08 -0.04 2.28 2.25 3n59H1 PRO 119 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 3n59H1 PRO 119 HG2 0.04 0.03 0.01 -0.04 2.03 2.06 3n59H1 PRO 119 HG3 0.01 -0.01 0.02 -0.04 2.03 2.01 3n59H1 PRO 119 HD2 0.01 0.16 -0.55 -0.04 3.68 3.27 3n59H1 PRO 119 HD3 -0.04 0.10 -0.01 -0.04 3.65 3.65 3n59H1 ILE 120 H 0.02 0.16 -0.41 -0.55 8.25 7.47 3n59H1 ILE 120 HA 0.02 0.20 0.81 -0.75 4.18 4.45 3n59H1 ILE 120 HB 0.02 0.06 0.03 -0.04 1.89 1.96 3n59H1 ILE 120 HG12 0.04 -0.05 0.00 -0.04 1.49 1.44 3n59H1 ILE 120 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 3n59H1 ILE 120 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.81 3n59H1 ILE 120 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 3n59H1 ALA 121 H 0.00 0.20 -0.15 -0.55 8.40 7.90 3n59H1 ALA 121 HA -0.01 0.03 0.62 -0.75 4.34 4.24 3n59H1 ALA 121 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3n59H1 THR 122 H -0.02 0.34 0.40 -0.55 8.28 8.45 3n59H1 THR 122 HA -0.02 0.12 0.64 -0.75 4.39 4.37 3n59H1 THR 122 HB -0.07 -0.03 0.09 -0.04 4.32 4.27 3n59H1 THR 122 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 3n59H1 GLY 123 H -0.09 0.31 0.26 -0.55 8.43 8.35 3n59H1 GLY 123 HA2 -0.09 0.20 0.64 -0.51 4.01 4.24 3n59H1 GLY 123 HA3 -0.19 0.00 0.25 -0.51 4.01 3.57 3n59H1 VAL 124 H -0.07 0.27 0.15 -0.55 8.24 8.04 3n59H1 VAL 124 HA -0.04 0.27 0.97 -0.75 4.13 4.58 3n59H1 VAL 124 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 3n59H1 VAL 124 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 3n59H1 VAL 124 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 3n59H1 ILE 125 H -0.05 0.78 0.30 -0.55 8.25 8.73 3n59H1 ILE 125 HA -0.02 0.18 0.95 -0.75 4.18 4.53 3n59H1 ILE 125 HB -0.09 -0.01 0.11 -0.04 1.89 1.85 3n59H1 ILE 125 HG12 -0.05 0.05 -0.05 -0.04 1.49 1.39 3n59H1 ILE 125 HG13 -0.09 -0.04 -0.33 -0.04 1.21 0.72 3n59H1 ILE 125 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3n59H1 ILE 125 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 3n59H1 VAL 126 H 0.01 0.30 0.12 -0.55 8.24 8.13 3n59H1 VAL 126 HA 0.07 0.15 0.98 -0.75 4.13 4.58 3n59H1 VAL 126 HB 0.08 0.07 0.03 -0.04 2.12 2.26 3n59H1 VAL 126 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 3n59H1 VAL 126 HG23 0.06 0.00 -0.21 -0.04 0.95 0.76 3n59H1 GLY 127 H 0.04 0.43 -0.17 -0.55 8.43 8.18 3n59H1 GLY 127 HA2 0.02 -0.03 -0.23 -0.51 4.01 3.26 3n59H1 GLY 127 HA3 0.02 -0.01 0.07 -0.51 4.01 3.57 3n59H1 LEU 128 H 0.00 0.15 -0.30 -0.55 8.37 7.68 3n59H1 LEU 128 HA 0.01 0.23 0.82 -0.75 4.35 4.66 3n59H1 LEU 128 HB2 -0.00 -0.05 -0.06 -0.04 1.64 1.49 3n59H1 LEU 128 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 3n59H1 LEU 128 HG 0.00 0.12 -0.17 -0.04 1.64 1.56 3n59H1 LEU 128 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 3n59H1 LEU 128 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3n59H1 GLY 129 H 0.02 0.36 -0.23 -0.55 8.43 8.04 3n59H1 GLY 129 HA2 0.04 0.10 0.31 -0.51 4.01 3.95 3n59H1 GLY 129 HA3 0.04 0.04 0.42 -0.51 4.01 4.00 3n59H1 ILE 130 H 0.06 0.20 0.17 -0.55 8.25 8.13 3n59H1 ILE 130 HA 0.22 0.06 0.33 -0.75 4.18 4.04 3n59H1 ILE 130 HB 0.05 0.01 0.13 -0.04 1.89 2.04 3n59H1 ILE 130 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 3n59H1 ILE 130 HG13 0.03 -0.01 0.07 -0.04 1.21 1.25 3n59H1 ILE 130 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 3n59H1 ILE 130 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 3n59H1 GLN 131 H 0.05 0.23 -0.24 -0.55 8.47 7.98 3n59H1 GLN 131 HA 0.06 0.05 0.38 -0.75 4.36 4.09 3n59H1 GLN 131 HB2 0.03 -0.02 0.07 -0.04 2.15 2.20 3n59H1 GLN 131 HB3 0.03 0.15 -0.03 -0.04 2.02 2.13 3n59H1 GLN 131 HG2 0.03 -0.08 0.03 -0.04 2.40 2.34 3n59H1 GLN 131 HG3 0.03 0.00 0.01 -0.04 2.39 2.39 3n59H1 GLN 131 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 3n59H1 GLN 131 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 3n59H1 GLY 132 H 0.03 0.40 -0.55 -0.55 8.43 7.76 3n59H1 GLY 132 HA2 -0.03 0.06 0.28 -0.51 4.01 3.82 3n59H1 GLY 132 HA3 -0.09 0.08 0.10 -0.51 4.01 3.59 3n59H1 TYR 133 H 0.10 0.26 -0.34 -0.55 8.29 7.76 3n59H1 TYR 133 HA -0.01 0.07 0.38 -0.75 4.56 4.24 3n59H1 TYR 133 HB2 -0.02 0.13 0.07 -0.04 3.06 3.20 3n59H1 TYR 133 HB3 -0.03 0.02 -0.09 -0.04 2.98 2.85 3n59H1 TYR 133 HD2 -0.02 0.12 -0.03 -0.04 7.15 7.18 3n59H1 TYR 133 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.65 3n59H1 LEU 134 H 0.12 0.18 -0.20 -0.55 8.37 7.93 3n59H1 LEU 134 HA 0.06 0.07 0.32 -0.75 4.35 4.05 3n59H1 LEU 134 HB2 0.04 0.07 0.04 -0.04 1.64 1.76 3n59H1 LEU 134 HB3 0.03 0.04 0.03 -0.04 1.64 1.70 3n59H1 LEU 134 HG 0.07 -0.00 0.03 -0.04 1.64 1.70 3n59H1 LEU 134 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 3n59H1 LEU 134 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 3n59H1 LEU 135 H 0.04 0.60 -0.15 -0.55 8.37 8.30 3n59H1 LEU 135 HA 0.04 0.07 0.53 -0.75 4.35 4.24 3n59H1 LEU 135 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 3n59H1 LEU 135 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 3n59H1 LEU 135 HG 0.02 0.10 -0.06 -0.04 1.64 1.66 3n59H1 LEU 135 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 3n59H1 LEU 135 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 3n59H1 ALA 136 H 0.02 0.39 -0.31 -0.55 8.40 7.96 3n59H1 ALA 136 HA 0.04 0.03 0.46 -0.75 4.34 4.12 3n59H1 ALA 136 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 3n59H1 LEU 137 H 0.06 0.41 -0.20 -0.55 8.37 8.10 3n59H1 LEU 137 HA 0.05 0.06 0.42 -0.75 4.35 4.13 3n59H1 LEU 137 HB2 0.04 0.06 0.10 -0.04 1.64 1.80 3n59H1 LEU 137 HB3 0.03 0.04 -0.15 -0.04 1.64 1.52 3n59H1 LEU 137 HG 0.05 -0.01 -0.09 -0.04 1.64 1.54 3n59H1 LEU 137 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.75 3n59H1 LEU 137 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75 3n59H1 ARG 138 H 0.06 0.32 -0.34 -0.55 8.46 7.94 3n59H1 ARG 138 HA 0.03 0.08 0.36 -0.75 4.34 4.06 3n59H1 ARG 138 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 3n59H1 ARG 138 HB3 0.06 0.09 0.08 -0.04 1.80 1.99 3n59H1 ARG 138 HG2 0.04 0.00 -0.12 -0.04 1.67 1.55 3n59H1 ARG 138 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 3n59H1 ARG 138 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.15 3n59H1 ARG 138 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 3n59H1 TYR 139 H 0.17 0.35 -0.27 -0.55 8.29 7.99 3n59H1 TYR 139 HA 0.05 0.03 0.42 -0.75 4.56 4.31 3n59H1 TYR 139 HB2 -0.00 -0.03 0.06 -0.04 3.06 3.05 3n59H1 TYR 139 HB3 -0.02 0.11 0.08 -0.04 2.98 3.12 3n59H1 TYR 139 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 3n59H1 TYR 139 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.58 3n59H1 LEU 140 H 0.11 0.34 -0.32 -0.55 8.37 7.96 3n59H1 LEU 140 HA -0.10 0.04 0.39 -0.75 4.35 3.92 3n59H1 LEU 140 HB2 0.04 0.09 0.05 -0.04 1.64 1.78 3n59H1 LEU 140 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 3n59H1 LEU 140 HG 0.17 0.10 0.00 -0.04 1.64 1.87 3n59H1 LEU 140 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 3n59H1 LEU 140 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3n59H1 ALA 141 H 0.01 0.36 -0.24 -0.55 8.40 7.98 3n59H1 ALA 141 HA -0.01 0.11 0.44 -0.75 4.34 4.13 3n59H1 ALA 141 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 3n59H1 GLU 142 H -0.05 0.25 -0.62 -0.55 8.60 7.62 3n59H1 GLU 142 HA -0.05 0.08 0.64 -0.75 4.29 4.20 3n59H1 GLU 142 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 3n59H1 GLU 142 HB3 -0.05 0.03 0.00 -0.04 1.99 1.94 3n59H1 GLU 142 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.21 3n59H1 GLU 142 HG3 -0.07 -0.03 0.12 -0.04 2.34 2.32 3n59H1 HIS 143 H -0.03 0.35 -0.37 -0.55 8.41 7.80 3n59H1 HIS 143 HA -0.12 0.15 0.72 -0.75 4.63 4.63 3n59H1 HIS 143 HB2 -0.31 0.07 0.09 -0.04 3.26 3.07 3n59H1 HIS 143 HB3 -0.12 -0.02 0.08 -0.04 3.20 3.09 3n59H1 HIS 143 HD2 -0.05 -0.01 0.02 -0.04 6.97 6.88 3n59H1 HIS 143 HE1 -0.08 -0.06 -0.05 -0.04 7.75 7.51