============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 28 0.840 63.369 -10.521 -25.070 -99.200 -91.000 TYR 30 0.840 72.374 -10.623 -20.740 -99.200 -91.000 PHE 37 1.000 61.823 -0.737 -12.391 -99.200 -91.000 TYR 51 0.840 51.383 0.331 -16.971 -99.200 -91.000 TYR 52 0.840 56.129 1.127 -15.264 -99.200 -91.000 HIS 53 0.900 56.561 -7.277 -17.660 -99.200 -91.000 PHE 55 1.000 61.909 -6.625 -22.013 -99.200 -91.000 TYR 75 0.840 47.245 0.463 -21.779 -99.200 -91.000 TYR 79 0.840 58.912 4.939 -19.167 -99.200 -91.000 TRP 80 1.040 69.173 5.479 -21.818 -99.200 -91.000 TRP6 80 1.020 70.366 3.446 -22.076 -99.200 -91.000 HIS 84 0.900 70.039 -2.739 -11.025 -99.200 -91.000 TYR 85 0.840 66.060 -1.389 -13.141 -99.200 -91.000 PHE 88 1.000 63.720 3.889 -14.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d4aA1 PRO 3 HA 0.02 -0.13 0.21 -0.51 4.44 4.03 3d4aA1 PRO 3 HB2 0.02 0.05 -0.03 -0.04 2.28 2.27 3d4aA1 PRO 3 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 3d4aA1 PRO 3 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.95 3d4aA1 PRO 3 HG3 -0.01 0.12 0.02 -0.04 2.03 2.13 3d4aA1 PRO 3 HD2 -0.00 -0.05 -0.02 -0.04 3.68 3.56 3d4aA1 PRO 3 HD3 -0.00 -0.02 0.02 -0.04 3.65 3.60 3d4aA1 ALA 4 H 0.02 0.05 0.07 -0.55 8.40 8.00 3d4aA1 ALA 4 HA 0.04 0.01 0.46 -0.75 4.34 4.10 3d4aA1 ALA 4 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 3d4aA1 LEU 5 H 0.07 0.09 0.23 -0.55 8.37 8.22 3d4aA1 LEU 5 HA 0.08 0.17 0.86 -0.75 4.35 4.70 3d4aA1 LEU 5 HB2 0.14 -0.10 0.07 -0.04 1.64 1.71 3d4aA1 LEU 5 HB3 0.16 0.02 0.05 -0.04 1.64 1.82 3d4aA1 LEU 5 HG 0.06 0.19 0.01 -0.04 1.64 1.86 3d4aA1 LEU 5 HD13 0.14 -0.04 -0.04 -0.04 0.93 0.94 3d4aA1 LEU 5 HD23 0.10 0.08 0.00 -0.04 0.89 1.03 3d4aA1 ALA 6 H 0.09 0.18 0.18 -0.55 8.40 8.31 3d4aA1 ALA 6 HA 0.07 0.06 0.69 -0.75 4.34 4.40 3d4aA1 ALA 6 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 3d4aA1 ASP 7 H 0.06 0.10 0.20 -0.55 8.40 8.22 3d4aA1 ASP 7 HA 0.08 0.31 0.86 -0.75 4.63 5.13 3d4aA1 ASP 7 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 3d4aA1 ASP 7 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.66 3d4aA1 VAL 8 H 0.07 0.64 0.26 -0.55 8.24 8.66 3d4aA1 VAL 8 HA 0.03 0.10 0.63 -0.75 4.13 4.14 3d4aA1 VAL 8 HB 0.11 0.06 -0.13 -0.04 2.12 2.12 3d4aA1 VAL 8 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 3d4aA1 VAL 8 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 3d4aA1 CYS 9 H -0.01 0.16 0.10 -0.55 8.50 8.20 3d4aA1 CYS 9 HA -0.01 0.11 0.66 -0.75 4.58 4.58 3d4aA1 CYS 9 HB2 -0.02 0.01 0.14 -0.04 2.97 3.05 3d4aA1 CYS 9 HB3 -0.02 -0.11 0.04 -0.04 2.97 2.84 3d4aA1 ARG 10 H -0.03 0.71 0.33 -0.55 8.46 8.91 3d4aA1 ARG 10 HA -0.08 -0.02 0.36 -0.75 4.34 3.84 3d4aA1 ARG 10 HB2 -0.03 0.03 0.04 -0.04 1.90 1.89 3d4aA1 ARG 10 HB3 -0.04 0.12 0.09 -0.04 1.80 1.94 3d4aA1 ARG 10 HG2 -0.06 -0.07 -0.00 -0.04 1.67 1.50 3d4aA1 ARG 10 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.59 3d4aA1 ARG 10 HD2 -0.05 -0.02 -0.43 -0.04 3.22 2.68 3d4aA1 ARG 10 HD3 -0.04 -0.02 -0.08 -0.04 3.22 3.04 3d4aA1 THR 11 H -0.04 0.39 -0.23 -0.55 8.28 7.84 3d4aA1 THR 11 HA -0.06 0.13 0.39 -0.75 4.39 4.10 3d4aA1 THR 11 HB -0.03 0.03 0.08 -0.04 4.32 4.35 3d4aA1 THR 11 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 3d4aA1 LYS 12 H -0.07 0.43 -0.43 -0.55 8.42 7.80 3d4aA1 LYS 12 HA -0.06 0.13 0.62 -0.75 4.32 4.26 3d4aA1 LYS 12 HB2 -0.06 0.03 0.02 -0.04 1.87 1.82 3d4aA1 LYS 12 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.79 3d4aA1 LYS 12 HG2 -0.03 -0.12 -0.02 -0.04 1.46 1.25 3d4aA1 LYS 12 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.38 3d4aA1 LYS 12 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 3d4aA1 LYS 12 HD3 -0.03 0.06 -0.19 -0.04 1.68 1.48 3d4aA1 LYS 12 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 3d4aA1 LYS 12 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.81 3d4aA1 LEU 13 H -0.16 0.27 -0.23 -0.55 8.37 7.70 3d4aA1 LEU 13 HA -0.38 0.03 0.42 -0.75 4.35 3.66 3d4aA1 LEU 13 HB2 -0.27 0.16 0.02 -0.04 1.64 1.50 3d4aA1 LEU 13 HB3 -0.61 -0.07 0.01 -0.04 1.64 0.92 3d4aA1 LEU 13 HG -0.26 0.08 -0.08 -0.04 1.64 1.33 3d4aA1 LEU 13 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.57 3d4aA1 LEU 13 HD23 -0.99 -0.02 -0.07 -0.04 0.89 -0.23 3d4aA1 PRO 14 HA -0.09 0.11 0.50 -0.51 4.44 4.45 3d4aA1 PRO 14 HB2 -0.11 -0.20 0.06 -0.04 2.28 1.98 3d4aA1 PRO 14 HB3 -0.03 0.08 0.15 -0.04 2.02 2.18 3d4aA1 PRO 14 HG2 -0.09 0.03 0.09 -0.04 2.03 2.02 3d4aA1 PRO 14 HG3 -0.03 0.11 0.11 -0.04 2.03 2.18 3d4aA1 PRO 14 HD2 -0.96 0.04 0.19 -0.04 3.68 2.92 3d4aA1 PRO 14 HD3 -0.33 0.21 0.19 -0.04 3.65 3.68 3d4aA1 SER 15 H -0.05 0.19 0.19 -0.55 8.46 8.24 3d4aA1 SER 15 HA -0.05 0.15 0.45 -0.75 4.49 4.28 3d4aA1 SER 15 HB2 -0.02 0.04 0.05 -0.04 3.95 3.98 3d4aA1 SER 15 HB3 -0.03 0.07 0.15 -0.04 3.93 4.09 3d4aA1 GLN 16 H -0.02 0.11 -0.27 -0.55 8.47 7.74 3d4aA1 GLN 16 HA 0.02 0.09 0.44 -0.75 4.36 4.15 3d4aA1 GLN 16 HB2 0.05 0.01 0.02 -0.04 2.15 2.19 3d4aA1 GLN 16 HB3 0.08 -0.02 0.03 -0.04 2.02 2.06 3d4aA1 GLN 16 HG2 0.06 0.10 -0.03 -0.04 2.40 2.49 3d4aA1 GLN 16 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.33 3d4aA1 GLN 16 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 3d4aA1 GLN 16 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 3d4aA1 ALA 17 H -0.10 0.26 -0.29 -0.55 8.40 7.72 3d4aA1 ALA 17 HA 0.05 0.04 0.44 -0.75 4.34 4.12 3d4aA1 ALA 17 HB3 -0.47 0.05 0.02 -0.04 1.41 0.97 3d4aA1 GLN 18 H -0.10 0.42 -0.20 -0.55 8.47 8.04 3d4aA1 GLN 18 HA -0.05 0.03 0.43 -0.75 4.36 4.02 3d4aA1 GLN 18 HB2 -0.05 0.09 0.07 -0.04 2.15 2.22 3d4aA1 GLN 18 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.89 3d4aA1 GLN 18 HG2 -0.11 -0.00 -0.04 -0.04 2.40 2.21 3d4aA1 GLN 18 HG3 -0.13 0.15 -0.16 -0.04 2.39 2.21 3d4aA1 GLN 18 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 3d4aA1 GLN 18 HE22 -0.10 0.30 -0.21 -0.04 7.69 7.65 3d4aA1 ASP 19 H -0.01 0.48 -0.18 -0.55 8.40 8.14 3d4aA1 ASP 19 HA -0.00 0.04 0.44 -0.75 4.63 4.35 3d4aA1 ASP 19 HB2 0.03 0.18 0.20 -0.04 2.71 3.08 3d4aA1 ASP 19 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 3d4aA1 THR 20 H 0.05 0.42 -0.22 -0.55 8.28 7.99 3d4aA1 THR 20 HA 0.11 0.01 0.46 -0.75 4.39 4.22 3d4aA1 THR 20 HB 0.12 0.15 0.13 -0.04 4.32 4.67 3d4aA1 THR 20 HG23 0.18 -0.02 -0.19 -0.04 1.22 1.15 3d4aA1 LEU 21 H 0.02 0.52 -0.10 -0.55 8.37 8.26 3d4aA1 LEU 21 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 3d4aA1 LEU 21 HB2 -0.02 0.15 0.13 -0.04 1.64 1.86 3d4aA1 LEU 21 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 3d4aA1 LEU 21 HG 0.01 0.20 0.03 -0.04 1.64 1.84 3d4aA1 LEU 21 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3d4aA1 LEU 21 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 3d4aA1 ALA 22 H -0.01 0.45 -0.34 -0.55 8.40 7.96 3d4aA1 ALA 22 HA -0.03 0.02 0.53 -0.75 4.34 4.11 3d4aA1 ALA 22 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 3d4aA1 LEU 23 H 0.01 0.51 -0.00 -0.55 8.37 8.34 3d4aA1 LEU 23 HA -0.08 0.11 0.54 -0.75 4.35 4.16 3d4aA1 LEU 23 HB2 0.10 0.08 0.19 -0.04 1.64 1.96 3d4aA1 LEU 23 HB3 -0.05 -0.10 -0.06 -0.04 1.64 1.38 3d4aA1 LEU 23 HG 0.00 0.05 0.02 -0.04 1.64 1.66 3d4aA1 LEU 23 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 3d4aA1 LEU 23 HD23 -0.12 -0.00 -0.08 -0.04 0.89 0.65 3d4aA1 ILE 24 H -0.02 0.63 -0.12 -0.55 8.25 8.18 3d4aA1 ILE 24 HA 0.00 -0.01 0.48 -0.75 4.18 3.90 3d4aA1 ILE 24 HB -0.14 0.16 0.09 -0.04 1.89 1.96 3d4aA1 ILE 24 HG12 -1.35 -0.06 -0.05 -0.04 1.49 -0.02 3d4aA1 ILE 24 HG13 -0.23 0.19 0.01 -0.04 1.21 1.15 3d4aA1 ILE 24 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 3d4aA1 ILE 24 HD13 -0.20 -0.03 -0.14 -0.04 0.88 0.46 3d4aA1 ALA 25 H -0.05 0.37 -0.23 -0.55 8.40 7.94 3d4aA1 ALA 25 HA -0.03 0.03 0.42 -0.75 4.34 4.00 3d4aA1 ALA 25 HB3 -0.03 0.01 0.11 -0.04 1.41 1.47 3d4aA1 LYS 26 H -0.06 0.28 -0.32 -0.55 8.42 7.77 3d4aA1 LYS 26 HA -0.04 0.05 0.59 -0.75 4.32 4.16 3d4aA1 LYS 26 HB2 -0.09 0.03 0.14 -0.04 1.87 1.91 3d4aA1 LYS 26 HB3 -0.08 0.11 0.05 -0.04 1.79 1.82 3d4aA1 LYS 26 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 3d4aA1 LYS 26 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.35 3d4aA1 LYS 26 HD2 -0.05 0.01 -0.10 -0.04 1.69 1.51 3d4aA1 LYS 26 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 3d4aA1 LYS 26 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3d4aA1 LYS 26 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 3d4aA1 ASN 27 H -0.05 0.17 -0.46 -0.55 8.53 7.64 3d4aA1 ASN 27 HA 0.07 -0.05 0.29 -0.75 4.76 4.32 3d4aA1 ASN 27 HB2 0.01 0.00 -0.14 -0.04 2.88 2.70 3d4aA1 ASN 27 HB3 -0.03 0.19 0.15 -0.04 2.79 3.06 3d4aA1 ASN 27 HD21 0.05 -0.08 0.03 -0.04 7.03 6.99 3d4aA1 ASN 27 HD22 0.01 0.04 0.06 -0.04 7.74 7.81 3d4aA1 GLY 28 H -0.51 0.61 0.00 -0.55 8.43 7.98 3d4aA1 GLY 28 HA2 -0.89 0.03 -0.07 -0.51 4.01 2.57 3d4aA1 GLY 28 HA3 -0.90 -0.09 0.34 -0.51 4.01 2.84 3d4aA1 PRO 29 HA -0.16 0.06 0.40 -0.51 4.44 4.23 3d4aA1 PRO 29 HB2 -0.06 -0.01 -0.00 -0.04 2.28 2.17 3d4aA1 PRO 29 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 3d4aA1 PRO 29 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 3d4aA1 PRO 29 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 3d4aA1 PRO 29 HD2 -0.09 0.02 0.22 -0.04 3.68 3.79 3d4aA1 PRO 29 HD3 -0.09 0.18 0.22 -0.04 3.65 3.93 3d4aA1 TYR 30 H 0.08 0.15 0.10 -0.55 8.29 8.07 3d4aA1 TYR 30 HA 0.06 0.20 0.74 -0.75 4.56 4.81 3d4aA1 TYR 30 HB2 0.12 0.11 0.08 -0.04 3.06 3.32 3d4aA1 TYR 30 HB3 0.17 -0.11 0.13 -0.04 2.98 3.13 3d4aA1 TYR 30 HD2 0.14 0.03 -0.04 -0.04 7.15 7.23 3d4aA1 TYR 30 HE2 0.02 0.03 -0.28 -0.04 6.85 6.58 3d4aA1 PRO 31 HA -0.11 0.15 0.62 -0.51 4.44 4.59 3d4aA1 PRO 31 HB2 -0.84 -0.01 -0.06 -0.04 2.28 1.33 3d4aA1 PRO 31 HB3 -0.19 0.04 0.09 -0.04 2.02 1.92 3d4aA1 PRO 31 HG2 0.21 -0.02 0.09 -0.04 2.03 2.27 3d4aA1 PRO 31 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 3d4aA1 PRO 31 HD2 0.34 0.06 0.25 -0.04 3.68 4.29 3d4aA1 PRO 31 HD3 0.12 0.22 0.17 -0.04 3.65 4.11 3d4aA1 TYR 32 H 0.21 0.11 -0.08 -0.55 8.29 7.98 3d4aA1 TYR 32 HA 0.06 0.25 1.00 -0.75 4.56 5.12 3d4aA1 TYR 32 HB2 0.06 -0.06 0.04 -0.04 3.06 3.06 3d4aA1 TYR 32 HB3 0.05 -0.08 0.07 -0.04 2.98 2.97 3d4aA1 TYR 32 HD2 0.07 -0.02 -0.00 -0.04 7.15 7.16 3d4aA1 TYR 32 HE2 0.05 0.02 -0.10 -0.04 6.85 6.79 3d4aA1 ASN 33 H 0.15 0.18 0.14 -0.55 8.53 8.45 3d4aA1 ASN 33 HA 0.09 0.17 0.58 -0.75 4.76 4.85 3d4aA1 ASN 33 HB2 0.08 -0.05 0.10 -0.04 2.88 2.97 3d4aA1 ASN 33 HB3 0.06 0.05 0.08 -0.04 2.79 2.95 3d4aA1 ASN 33 HD21 0.05 0.04 0.00 -0.04 7.03 7.08 3d4aA1 ASN 33 HD22 0.07 0.05 0.01 -0.04 7.74 7.83 3d4aA1 ARG 34 H 0.12 -0.00 -0.19 -0.55 8.46 7.84 3d4aA1 ARG 34 HA 0.02 0.20 0.56 -0.75 4.34 4.37 3d4aA1 ARG 34 HB2 0.02 -0.06 0.02 -0.04 1.90 1.85 3d4aA1 ARG 34 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 3d4aA1 ARG 34 HG2 0.03 0.07 -0.03 -0.04 1.67 1.69 3d4aA1 ARG 34 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 3d4aA1 ARG 34 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 3d4aA1 ARG 34 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3d4aA1 ASP 35 H 0.09 0.26 -0.48 -0.55 8.40 7.72 3d4aA1 ASP 35 HA -0.16 0.03 0.68 -0.75 4.63 4.42 3d4aA1 ASP 35 HB2 0.08 0.22 0.16 -0.04 2.71 3.13 3d4aA1 ASP 35 HB3 -0.23 0.05 0.06 -0.04 2.70 2.54 3d4aA1 GLY 36 H -0.99 0.53 0.35 -0.55 8.43 7.78 3d4aA1 GLY 36 HA2 -0.74 -0.03 0.31 -0.51 4.01 3.05 3d4aA1 GLY 36 HA3 -0.21 0.15 0.71 -0.51 4.01 4.15 3d4aA1 VAL 37 H -0.16 0.36 -0.19 -0.55 8.24 7.70 3d4aA1 VAL 37 HA 0.03 0.12 0.67 -0.75 4.13 4.20 3d4aA1 VAL 37 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 3d4aA1 VAL 37 HG13 -0.01 0.09 0.03 -0.04 0.97 1.04 3d4aA1 VAL 37 HG23 0.00 -0.04 0.04 -0.04 0.95 0.91 3d4aA1 VAL 38 H 0.00 0.07 0.20 -0.55 8.24 7.96 3d4aA1 VAL 38 HA -0.36 0.27 0.69 -0.75 4.13 3.97 3d4aA1 VAL 38 HB -0.07 -0.07 0.12 -0.04 2.12 2.06 3d4aA1 VAL 38 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 3d4aA1 VAL 38 HG23 -0.13 0.03 0.10 -0.04 0.95 0.91 3d4aA1 PHE 39 H -0.02 0.74 0.12 -0.55 8.34 8.63 3d4aA1 PHE 39 HA -0.20 0.11 0.76 -0.75 4.62 4.54 3d4aA1 PHE 39 HB2 -0.20 0.05 -0.15 -0.04 3.15 2.81 3d4aA1 PHE 39 HB3 -0.11 0.01 -0.20 -0.04 3.06 2.73 3d4aA1 PHE 39 HD2 -0.56 0.08 -0.08 -0.04 7.28 6.67 3d4aA1 PHE 39 HE2 -0.70 0.06 -0.07 -0.04 7.38 6.63 3d4aA1 PHE 39 HZ -0.07 0.07 -0.05 -0.04 7.32 7.22 3d4aA1 GLU 40 H -0.60 0.15 0.05 -0.55 8.60 7.66 3d4aA1 GLU 40 HA -0.27 0.16 0.47 -0.75 4.29 3.90 3d4aA1 GLU 40 HB2 -0.29 -0.02 0.07 -0.04 2.09 1.81 3d4aA1 GLU 40 HB3 -0.21 0.04 0.06 -0.04 1.99 1.84 3d4aA1 GLU 40 HG2 -0.13 -0.02 -0.05 -0.04 2.34 2.10 3d4aA1 GLU 40 HG3 -0.15 0.03 -0.14 -0.04 2.34 2.03 3d4aA1 ASN 41 H -2.04 0.05 -0.15 -0.55 8.53 5.84 3d4aA1 ASN 41 HA -0.63 -0.01 0.25 -0.75 4.76 3.61 3d4aA1 ASN 41 HB2 -0.47 0.04 -0.22 -0.04 2.88 2.18 3d4aA1 ASN 41 HB3 -0.21 0.24 -0.12 -0.04 2.79 2.66 3d4aA1 ASN 41 HD21 -0.14 0.50 -0.27 -0.04 7.03 7.08 3d4aA1 ASN 41 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.58 3d4aA1 ARG 42 H -0.35 0.04 -0.14 -0.55 8.46 7.46 3d4aA1 ARG 42 HA -0.13 0.17 0.11 -0.75 4.34 3.74 3d4aA1 ARG 42 HB2 -0.09 0.02 -0.02 -0.04 1.90 1.77 3d4aA1 ARG 42 HB3 -0.08 0.06 0.07 -0.04 1.80 1.81 3d4aA1 ARG 42 HG2 -0.26 -0.17 -0.16 -0.04 1.67 1.04 3d4aA1 ARG 42 HG3 -0.14 0.01 -0.01 -0.04 1.67 1.49 3d4aA1 ARG 42 HD2 -0.13 -0.03 -0.03 -0.04 3.22 2.99 3d4aA1 ARG 42 HD3 -0.08 0.02 -0.01 -0.04 3.22 3.10 3d4aA1 GLU 43 H -0.06 -0.06 -0.46 -0.55 8.60 7.47 3d4aA1 GLU 43 HA -0.02 0.23 0.83 -0.75 4.29 4.58 3d4aA1 GLU 43 HB2 0.05 -0.06 -0.00 -0.04 2.09 2.04 3d4aA1 GLU 43 HB3 0.03 0.07 0.08 -0.04 1.99 2.13 3d4aA1 GLU 43 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 3d4aA1 GLU 43 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33 3d4aA1 SER 44 H -0.08 0.61 -0.14 -0.55 8.46 8.30 3d4aA1 SER 44 HA -0.08 0.10 0.29 -0.75 4.49 4.05 3d4aA1 SER 44 HB2 -0.03 0.12 0.04 -0.04 3.95 4.04 3d4aA1 SER 44 HB3 -0.04 -0.02 0.15 -0.04 3.93 3.97 3d4aA1 ARG 45 H -0.02 -0.11 -0.32 -0.55 8.46 7.46 3d4aA1 ARG 45 HA 0.01 0.20 0.59 -0.75 4.34 4.38 3d4aA1 ARG 45 HB2 0.21 -0.10 -0.12 -0.04 1.90 1.85 3d4aA1 ARG 45 HB3 0.20 0.00 -0.04 -0.04 1.80 1.92 3d4aA1 ARG 45 HG2 0.06 0.13 -0.23 -0.04 1.67 1.59 3d4aA1 ARG 45 HG3 0.17 -0.11 -0.11 -0.04 1.67 1.57 3d4aA1 ARG 45 HD2 0.13 -0.05 -0.07 -0.04 3.22 3.19 3d4aA1 ARG 45 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 3d4aA1 LEU 46 H -0.28 -0.07 -0.13 -0.55 8.37 7.34 3d4aA1 LEU 46 HA -0.37 0.18 0.67 -0.75 4.35 4.08 3d4aA1 LEU 46 HB2 -0.83 0.00 -0.08 -0.04 1.64 0.69 3d4aA1 LEU 46 HB3 -0.84 0.04 -0.00 -0.04 1.64 0.79 3d4aA1 LEU 46 HG -1.17 -0.12 -0.16 -0.04 1.64 0.14 3d4aA1 LEU 46 HD13 -1.33 -0.01 -0.16 -0.04 0.93 -0.61 3d4aA1 LEU 46 HD23 -1.68 0.02 -0.21 -0.04 0.89 -1.02 3d4aA1 PRO 47 HA -0.02 0.07 0.43 -0.51 4.44 4.41 3d4aA1 PRO 47 HB2 0.04 -0.03 -0.06 -0.04 2.28 2.19 3d4aA1 PRO 47 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3d4aA1 PRO 47 HG2 0.15 -0.02 0.02 -0.04 2.03 2.14 3d4aA1 PRO 47 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 3d4aA1 PRO 47 HD2 -0.06 0.01 0.10 -0.04 3.68 3.69 3d4aA1 PRO 47 HD3 -0.05 0.19 0.09 -0.04 3.65 3.84 3d4aA1 LYS 48 H -0.04 0.09 0.16 -0.55 8.42 8.07 3d4aA1 LYS 48 HA -0.02 0.11 0.63 -0.75 4.32 4.29 3d4aA1 LYS 48 HB2 -0.05 -0.00 -0.01 -0.04 1.87 1.77 3d4aA1 LYS 48 HB3 -0.05 0.03 0.11 -0.04 1.79 1.84 3d4aA1 LYS 48 HG2 -0.04 0.00 0.15 -0.04 1.46 1.54 3d4aA1 LYS 48 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.42 3d4aA1 LYS 48 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 3d4aA1 LYS 48 HD3 -0.03 0.07 0.04 -0.04 1.68 1.72 3d4aA1 LYS 48 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 3d4aA1 LYS 48 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 3d4aA1 LYS 49 H -0.06 0.27 0.20 -0.55 8.42 8.28 3d4aA1 LYS 49 HA -0.19 0.12 0.70 -0.75 4.32 4.19 3d4aA1 LYS 49 HB2 -0.42 0.04 -0.04 -0.04 1.87 1.41 3d4aA1 LYS 49 HB3 -0.68 -0.13 0.13 -0.04 1.79 1.07 3d4aA1 LYS 49 HG2 -0.32 0.15 -0.73 -0.04 1.46 0.52 3d4aA1 LYS 49 HG3 -1.58 -0.07 -0.14 -0.04 1.46 -0.38 3d4aA1 LYS 49 HD2 -0.78 -0.07 -0.02 -0.04 1.69 0.78 3d4aA1 LYS 49 HD3 -0.31 0.18 -0.05 -0.04 1.68 1.46 3d4aA1 LYS 49 HE2 -0.17 0.01 -0.23 -0.04 2.99 2.57 3d4aA1 LYS 49 HE3 -0.35 -0.08 -0.08 -0.04 2.99 2.43 3d4aA1 GLY 50 H -0.08 0.10 0.13 -0.55 8.43 8.03 3d4aA1 GLY 50 HA2 -0.03 0.11 0.50 -0.51 4.01 4.08 3d4aA1 GLY 50 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 3d4aA1 ASN 51 H -0.01 0.10 0.16 -0.55 8.53 8.23 3d4aA1 ASN 51 HA -0.03 0.06 0.39 -0.75 4.76 4.43 3d4aA1 ASN 51 HB2 -0.03 0.00 0.12 -0.04 2.88 2.93 3d4aA1 ASN 51 HB3 -0.02 -0.01 0.16 -0.04 2.79 2.88 3d4aA1 ASN 51 HD21 -0.01 0.02 -0.15 -0.04 7.03 6.85 3d4aA1 ASN 51 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.60 3d4aA1 GLY 52 H -0.06 0.11 0.17 -0.55 8.43 8.11 3d4aA1 GLY 52 HA2 -0.14 0.02 0.34 -0.51 4.01 3.72 3d4aA1 GLY 52 HA3 -0.04 0.10 0.47 -0.51 4.01 4.02 3d4aA1 TYR 53 H 0.03 0.30 -0.23 -0.55 8.29 7.84 3d4aA1 TYR 53 HA -0.14 0.06 0.42 -0.75 4.56 4.14 3d4aA1 TYR 53 HB2 -0.20 0.15 0.05 -0.04 3.06 3.02 3d4aA1 TYR 53 HB3 -0.56 0.02 0.02 -0.04 2.98 2.43 3d4aA1 TYR 53 HD2 -0.80 0.08 -0.06 -0.04 7.15 6.33 3d4aA1 TYR 53 HE2 0.02 0.04 0.02 -0.04 6.85 6.88 3d4aA1 TYR 54 H 0.01 0.07 -0.11 -0.55 8.29 7.71 3d4aA1 TYR 54 HA 0.14 0.43 0.96 -0.75 4.56 5.33 3d4aA1 TYR 54 HB2 0.04 0.20 0.11 -0.04 3.06 3.37 3d4aA1 TYR 54 HB3 0.21 -0.02 -0.03 -0.04 2.98 3.10 3d4aA1 TYR 54 HD2 0.09 0.15 -0.17 -0.04 7.15 7.19 3d4aA1 TYR 54 HE2 0.07 0.03 -0.13 -0.04 6.85 6.78 3d4aA1 HIS 55 H 0.36 0.43 0.30 -0.55 8.41 8.95 3d4aA1 HIS 55 HA 0.03 0.13 0.86 -0.75 4.63 4.89 3d4aA1 HIS 55 HB2 0.15 -0.07 -0.03 -0.04 3.26 3.27 3d4aA1 HIS 55 HB3 -0.22 0.13 -0.15 -0.04 3.20 2.90 3d4aA1 HIS 55 HD2 0.02 0.02 -0.37 -0.04 6.97 6.60 3d4aA1 HIS 55 HE1 -0.01 -0.08 -0.02 -0.04 7.75 7.59 3d4aA1 GLU 56 H -0.09 0.71 0.17 -0.55 8.60 8.84 3d4aA1 GLU 56 HA 0.11 0.31 1.18 -0.75 4.29 5.14 3d4aA1 GLU 56 HB2 0.14 -0.01 -0.00 -0.04 2.09 2.18 3d4aA1 GLU 56 HB3 -0.02 -0.08 -0.04 -0.04 1.99 1.81 3d4aA1 GLU 56 HG2 0.12 -0.06 -0.10 -0.04 2.34 2.27 3d4aA1 GLU 56 HG3 -0.01 0.25 -0.02 -0.04 2.34 2.52 3d4aA1 PHE 57 H 0.25 0.68 0.39 -0.55 8.34 9.10 3d4aA1 PHE 57 HA 0.00 0.00 0.83 -0.75 4.62 4.70 3d4aA1 PHE 57 HB2 0.08 -0.02 0.04 -0.04 3.15 3.21 3d4aA1 PHE 57 HB3 0.03 0.04 0.04 -0.04 3.06 3.12 3d4aA1 PHE 57 HD2 -0.31 0.01 -0.16 -0.04 7.28 6.79 3d4aA1 PHE 57 HE2 -0.25 0.03 -0.15 -0.04 7.38 6.97 3d4aA1 PHE 57 HZ -0.07 0.07 -0.08 -0.04 7.32 7.20 3d4aA1 THR 58 H 0.17 0.07 0.12 -0.55 8.28 8.08 3d4aA1 THR 58 HA 0.06 0.20 0.60 -0.75 4.39 4.50 3d4aA1 THR 58 HB 0.19 -0.08 0.05 -0.04 4.32 4.43 3d4aA1 THR 58 HG23 -0.18 0.01 -0.23 -0.04 1.22 0.78 3d4aA1 VAL 59 H 0.12 0.68 0.17 -0.55 8.24 8.66 3d4aA1 VAL 59 HA 0.19 0.11 0.72 -0.75 4.13 4.39 3d4aA1 VAL 59 HB 0.30 -0.06 -0.23 -0.04 2.12 2.09 3d4aA1 VAL 59 HG13 0.25 0.02 -0.40 -0.04 0.97 0.80 3d4aA1 VAL 59 HG23 0.39 0.00 -0.19 -0.04 0.95 1.12 3d4aA1 VAL 60 H 0.16 0.15 0.01 -0.55 8.24 8.01 3d4aA1 VAL 60 HA 0.18 0.07 0.27 -0.75 4.13 3.89 3d4aA1 VAL 60 HB 0.10 -0.05 0.06 -0.04 2.12 2.20 3d4aA1 VAL 60 HG13 0.10 -0.00 -0.26 -0.04 0.97 0.76 3d4aA1 VAL 60 HG23 0.18 0.02 -0.00 -0.04 0.95 1.11 3d4aA1 THR 61 H 0.09 0.25 0.13 -0.55 8.28 8.20 3d4aA1 THR 61 HA 0.07 0.18 0.81 -0.75 4.39 4.69 3d4aA1 THR 61 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 3d4aA1 THR 61 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 3d4aA1 PRO 62 HA 0.04 -0.01 0.45 -0.51 4.44 4.42 3d4aA1 PRO 62 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 3d4aA1 PRO 62 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 3d4aA1 PRO 62 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 3d4aA1 PRO 62 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 3d4aA1 PRO 62 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 3d4aA1 PRO 62 HD3 0.06 0.30 -0.08 -0.04 3.65 3.90 3d4aA1 GLY 63 H 0.03 0.10 0.19 -0.55 8.43 8.21 3d4aA1 GLY 63 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 3d4aA1 GLY 63 HA3 0.02 0.04 0.38 -0.51 4.01 3.93 3d4aA1 SER 64 H 0.03 0.15 -0.04 -0.55 8.46 8.06 3d4aA1 SER 64 HA 0.01 0.17 0.47 -0.75 4.49 4.39 3d4aA1 SER 64 HB2 0.02 -0.09 0.17 -0.04 3.95 4.01 3d4aA1 SER 64 HB3 0.00 -0.08 0.16 -0.04 3.93 3.97 3d4aA1 ASN 65 H 0.01 -0.08 0.19 -0.55 8.53 8.10 3d4aA1 ASN 65 HA 0.03 0.19 0.37 -0.75 4.76 4.59 3d4aA1 ASN 65 HB2 0.01 -0.05 0.10 -0.04 2.88 2.90 3d4aA1 ASN 65 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 3d4aA1 ASN 65 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3d4aA1 ASN 65 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 3d4aA1 ASP 66 H 0.01 -0.19 0.21 -0.55 8.40 7.89 3d4aA1 ASP 66 HA 0.03 0.23 0.61 -0.75 4.63 4.75 3d4aA1 ASP 66 HB2 -0.03 -0.06 0.19 -0.04 2.71 2.77 3d4aA1 ASP 66 HB3 -0.01 0.07 0.08 -0.04 2.70 2.79 3d4aA1 ARG 67 H -0.05 0.13 0.16 -0.55 8.46 8.15 3d4aA1 ARG 67 HA -0.17 0.08 0.46 -0.75 4.34 3.95 3d4aA1 ARG 67 HB2 -0.18 -0.03 0.16 -0.04 1.90 1.81 3d4aA1 ARG 67 HB3 -0.18 0.09 0.07 -0.04 1.80 1.74 3d4aA1 ARG 67 HG2 -0.46 0.07 -0.08 -0.04 1.67 1.16 3d4aA1 ARG 67 HG3 -1.40 -0.02 0.03 -0.04 1.67 0.24 3d4aA1 ARG 67 HD2 -0.35 -0.05 0.01 -0.04 3.22 2.80 3d4aA1 ARG 67 HD3 -0.19 0.04 -0.00 -0.04 3.22 3.02 3d4aA1 GLY 68 H -0.08 -0.05 -0.14 -0.55 8.43 7.62 3d4aA1 GLY 68 HA2 -0.06 -0.00 0.28 -0.51 4.01 3.71 3d4aA1 GLY 68 HA3 -0.05 0.14 0.57 -0.51 4.01 4.16 3d4aA1 THR 69 H -0.07 0.14 0.19 -0.55 8.28 7.99 3d4aA1 THR 69 HA -0.13 0.26 0.77 -0.75 4.39 4.53 3d4aA1 THR 69 HB -0.15 -0.18 0.08 -0.04 4.32 4.03 3d4aA1 THR 69 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.97 3d4aA1 ARG 70 H -0.07 0.14 0.07 -0.55 8.46 8.05 3d4aA1 ARG 70 HA -0.34 0.08 0.49 -0.75 4.34 3.82 3d4aA1 ARG 70 HB2 0.12 0.16 0.09 -0.04 1.90 2.23 3d4aA1 ARG 70 HB3 0.07 -0.02 0.08 -0.04 1.80 1.89 3d4aA1 ARG 70 HG2 0.02 0.00 0.11 -0.04 1.67 1.76 3d4aA1 ARG 70 HG3 -0.04 -0.12 0.10 -0.04 1.67 1.58 3d4aA1 ARG 70 HD2 0.08 -0.04 0.04 -0.04 3.22 3.26 3d4aA1 ARG 70 HD3 0.15 0.17 -0.10 -0.04 3.22 3.40 3d4aA1 ARG 71 H -0.36 0.68 0.47 -0.55 8.46 8.69 3d4aA1 ARG 71 HA 0.08 0.21 1.04 -0.75 4.34 4.91 3d4aA1 ARG 71 HB2 -0.20 -0.10 0.02 -0.04 1.90 1.58 3d4aA1 ARG 71 HB3 0.08 0.06 -0.03 -0.04 1.80 1.88 3d4aA1 ARG 71 HG2 -0.31 0.04 -0.60 -0.04 1.67 0.75 3d4aA1 ARG 71 HG3 -0.66 -0.07 -0.17 -0.04 1.67 0.72 3d4aA1 ARG 71 HD2 0.04 -0.05 -0.26 -0.04 3.22 2.91 3d4aA1 ARG 71 HD3 -0.03 0.10 -0.17 -0.04 3.22 3.08 3d4aA1 VAL 72 H 0.25 0.58 0.34 -0.55 8.24 8.86 3d4aA1 VAL 72 HA 0.34 0.33 0.83 -0.75 4.13 4.87 3d4aA1 VAL 72 HB 0.27 -0.04 0.09 -0.04 2.12 2.40 3d4aA1 VAL 72 HG13 0.21 0.01 -0.10 -0.04 0.97 1.05 3d4aA1 VAL 72 HG23 0.29 -0.01 -0.03 -0.04 0.95 1.15 3d4aA1 VAL 73 H 0.34 0.56 0.27 -0.55 8.24 8.86 3d4aA1 VAL 73 HA 0.27 0.39 0.97 -0.75 4.13 5.01 3d4aA1 VAL 73 HB 0.11 -0.06 0.02 -0.04 2.12 2.15 3d4aA1 VAL 73 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 3d4aA1 VAL 73 HG23 -0.21 -0.03 -0.17 -0.04 0.95 0.49 3d4aA1 THR 74 H 0.40 0.54 0.33 -0.55 8.28 9.01 3d4aA1 THR 74 HA 0.27 0.34 0.99 -0.75 4.39 5.24 3d4aA1 THR 74 HB 0.16 0.10 0.14 -0.04 4.32 4.68 3d4aA1 THR 74 HG23 0.14 -0.01 -0.11 -0.04 1.22 1.20 3d4aA1 GLY 75 H 0.22 0.44 0.28 -0.55 8.43 8.83 3d4aA1 GLY 75 HA2 0.04 0.33 0.88 -0.51 4.01 4.74 3d4aA1 GLY 75 HA3 0.26 -0.10 0.37 -0.51 4.01 4.03 3d4aA1 GLY 76 H -1.62 0.13 0.20 -0.55 8.43 6.59 3d4aA1 GLY 76 HA2 -0.40 0.17 0.36 -0.51 4.01 3.63 3d4aA1 GLY 76 HA3 -0.93 0.03 0.38 -0.51 4.01 2.98 3d4aA1 TYR 77 H -0.03 -0.04 -0.14 -0.55 8.29 7.53 3d4aA1 TYR 77 HA -0.03 0.29 0.90 -0.75 4.56 4.97 3d4aA1 TYR 77 HB2 0.07 -0.07 0.04 -0.04 3.06 3.06 3d4aA1 TYR 77 HB3 0.03 0.04 0.15 -0.04 2.98 3.16 3d4aA1 TYR 77 HD2 0.11 -0.02 0.01 -0.04 7.15 7.20 3d4aA1 TYR 77 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.88 3d4aA1 GLY 78 H 0.01 0.24 -0.20 -0.55 8.43 7.94 3d4aA1 GLY 78 HA2 0.03 0.11 0.27 -0.51 4.01 3.90 3d4aA1 GLY 78 HA3 0.04 0.18 0.67 -0.51 4.01 4.39 3d4aA1 GLU 79 H 0.13 -0.12 -0.04 -0.55 8.60 8.02 3d4aA1 GLU 79 HA -0.03 0.12 0.58 -0.75 4.29 4.20 3d4aA1 GLU 79 HB2 0.34 -0.10 0.04 -0.04 2.09 2.34 3d4aA1 GLU 79 HB3 -0.10 0.08 0.01 -0.04 1.99 1.94 3d4aA1 GLU 79 HG2 0.27 0.06 -0.00 -0.04 2.34 2.63 3d4aA1 GLU 79 HG3 0.14 0.07 -0.01 -0.04 2.34 2.50 3d4aA1 GLN 80 H -0.23 0.22 0.28 -0.55 8.47 8.19 3d4aA1 GLN 80 HA 0.04 0.29 0.97 -0.75 4.36 4.91 3d4aA1 GLN 80 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 3d4aA1 GLN 80 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 3d4aA1 GLN 80 HG2 0.03 0.06 -0.17 -0.04 2.40 2.29 3d4aA1 GLN 80 HG3 -0.01 0.17 -0.23 -0.04 2.39 2.28 3d4aA1 GLN 80 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 3d4aA1 GLN 80 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 3d4aA1 TYR 81 H 0.25 0.61 0.38 -0.55 8.29 8.98 3d4aA1 TYR 81 HA 0.20 0.22 1.12 -0.75 4.56 5.35 3d4aA1 TYR 81 HB2 0.11 -0.06 0.03 -0.04 3.06 3.10 3d4aA1 TYR 81 HB3 0.23 0.02 -0.08 -0.04 2.98 3.12 3d4aA1 TYR 81 HD2 0.10 0.11 -0.30 -0.04 7.15 7.01 3d4aA1 TYR 81 HE2 0.21 -0.01 -0.16 -0.04 6.85 6.84 3d4aA1 TRP 82 H 0.48 0.74 0.37 -0.55 7.97 9.02 3d4aA1 TRP 82 HA 0.13 0.24 0.99 -0.75 4.62 5.21 3d4aA1 TRP 82 HB2 0.07 0.01 0.02 -0.04 3.23 3.29 3d4aA1 TRP 82 HB3 0.09 0.01 0.14 -0.04 3.23 3.43 3d4aA1 TRP 82 HD1 0.03 -0.01 -0.10 -0.04 7.22 7.10 3d4aA1 TRP 82 HE1 0.00 0.01 -0.06 -0.04 10.20 10.11 3d4aA1 TRP 82 HE3 0.05 0.14 0.08 -0.04 7.59 7.82 3d4aA1 TRP 82 HZ2 -0.01 0.02 0.00 -0.04 7.44 7.41 3d4aA1 TRP 82 HZ3 0.02 -0.02 -0.11 -0.04 7.13 6.98 3d4aA1 TRP 82 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 3d4aA1 SER 83 H -0.34 0.67 0.30 -0.55 8.46 8.54 3d4aA1 SER 83 HA -0.76 0.28 0.69 -0.75 4.49 3.94 3d4aA1 SER 83 HB2 -1.03 0.13 0.01 -0.04 3.95 3.01 3d4aA1 SER 83 HB3 -0.48 -0.04 0.13 -0.04 3.93 3.50 3d4aA1 PRO 84 HA -0.84 0.06 0.66 -0.51 4.44 3.82 3d4aA1 PRO 84 HB2 -0.19 0.04 0.06 -0.04 2.28 2.16 3d4aA1 PRO 84 HB3 -0.32 0.03 0.08 -0.04 2.02 1.78 3d4aA1 PRO 84 HG2 -0.30 0.04 -0.05 -0.04 2.03 1.68 3d4aA1 PRO 84 HG3 -0.21 0.07 -0.01 -0.04 2.03 1.84 3d4aA1 PRO 84 HD2 -0.59 0.15 0.12 -0.04 3.68 3.33 3d4aA1 PRO 84 HD3 -1.15 0.15 -0.04 -0.04 3.65 2.57 3d4aA1 ASP 85 H -0.50 0.01 -0.38 -0.55 8.40 6.99 3d4aA1 ASP 85 HA -0.20 0.22 0.69 -0.75 4.63 4.58 3d4aA1 ASP 85 HB2 -0.16 0.06 0.11 -0.04 2.71 2.68 3d4aA1 ASP 85 HB3 -0.18 0.08 -0.19 -0.04 2.70 2.37 3d4aA1 HIS 86 H -0.35 0.74 0.07 -0.55 8.41 8.33 3d4aA1 HIS 86 HA -0.81 0.11 0.31 -0.75 4.63 3.49 3d4aA1 HIS 86 HB2 -0.27 -0.01 0.02 -0.04 3.26 2.96 3d4aA1 HIS 86 HB3 -0.21 0.06 -0.02 -0.04 3.20 2.99 3d4aA1 HIS 86 HD2 -0.02 0.01 0.05 -0.04 6.97 6.96 3d4aA1 HIS 86 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 3d4aA1 TYR 87 H -0.72 0.02 -0.20 -0.55 8.29 6.84 3d4aA1 TYR 87 HA -1.00 0.04 0.15 -0.75 4.56 3.00 3d4aA1 TYR 87 HB2 -0.15 0.19 0.09 -0.04 3.06 3.15 3d4aA1 TYR 87 HB3 0.02 -0.08 0.05 -0.04 2.98 2.93 3d4aA1 TYR 87 HD2 -0.50 0.06 -0.14 -0.04 7.15 6.53 3d4aA1 TYR 87 HE2 -0.32 0.03 -0.12 -0.04 6.85 6.39 3d4aA1 ALA 88 H -0.28 0.26 -0.38 -0.55 8.40 7.45 3d4aA1 ALA 88 HA -0.06 0.12 0.60 -0.75 4.34 4.24 3d4aA1 ALA 88 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.32 3d4aA1 THR 89 H -0.40 0.02 -0.06 -0.55 8.28 7.30 3d4aA1 THR 89 HA -0.11 0.24 0.71 -0.75 4.39 4.48 3d4aA1 THR 89 HB -0.12 -0.00 -0.20 -0.04 4.32 3.96 3d4aA1 THR 89 HG23 -0.20 -0.02 -0.19 -0.04 1.22 0.77 3d4aA1 PHE 90 H 0.07 0.31 0.15 -0.55 8.34 8.31 3d4aA1 PHE 90 HA -0.04 0.42 0.91 -0.75 4.62 5.15 3d4aA1 PHE 90 HB2 -0.04 0.05 -0.07 -0.04 3.15 3.04 3d4aA1 PHE 90 HB3 0.02 0.01 -0.15 -0.04 3.06 2.90 3d4aA1 PHE 90 HD2 -0.04 0.04 -0.32 -0.04 7.28 6.92 3d4aA1 PHE 90 HE2 -0.09 0.00 -0.19 -0.04 7.38 7.06 3d4aA1 PHE 90 HZ -0.86 -0.05 -0.13 -0.04 7.32 6.24 3d4aA1 GLN 91 H 0.29 0.57 0.32 -0.55 8.47 9.10 3d4aA1 GLN 91 HA 0.22 0.23 0.65 -0.75 4.36 4.70 3d4aA1 GLN 91 HB2 0.37 -0.11 0.03 -0.04 2.15 2.39 3d4aA1 GLN 91 HB3 0.20 0.08 -0.18 -0.04 2.02 2.09 3d4aA1 GLN 91 HG2 0.15 0.01 -0.02 -0.04 2.40 2.49 3d4aA1 GLN 91 HG3 0.16 -0.06 -0.28 -0.04 2.39 2.17 3d4aA1 GLN 91 HE21 0.14 -0.02 -0.07 -0.04 6.97 6.97 3d4aA1 GLN 91 HE22 0.11 0.00 -0.10 -0.04 7.69 7.67 3d4aA1 GLU 92 H 0.21 0.42 0.14 -0.55 8.60 8.82 3d4aA1 GLU 92 HA 0.06 0.14 0.86 -0.75 4.29 4.59 3d4aA1 GLU 92 HB2 0.22 -0.00 0.08 -0.04 2.09 2.34 3d4aA1 GLU 92 HB3 0.08 -0.05 0.06 -0.04 1.99 2.04 3d4aA1 GLU 92 HG2 -0.06 0.03 -0.07 -0.04 2.34 2.20 3d4aA1 GLU 92 HG3 -0.38 0.12 0.16 -0.04 2.34 2.19 3d4aA1 ILE 93 H -0.06 0.76 0.39 -0.55 8.25 8.79 3d4aA1 ILE 93 HA 0.04 0.14 0.65 -0.75 4.18 4.26 3d4aA1 ILE 93 HB -0.00 0.01 0.03 -0.04 1.89 1.89 3d4aA1 ILE 93 HG12 0.07 0.00 -0.13 -0.04 1.49 1.39 3d4aA1 ILE 93 HG13 0.17 -0.02 -0.14 -0.04 1.21 1.17 3d4aA1 ILE 93 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 3d4aA1 ILE 93 HD13 0.14 -0.01 -0.24 -0.04 0.88 0.73 3d4aA1 ASP 94 H 0.00 0.76 0.35 -0.55 8.40 8.96 3d4aA1 ASP 94 HA -0.01 0.21 0.80 -0.75 4.63 4.88 3d4aA1 ASP 94 HB2 0.01 0.06 0.01 -0.04 2.71 2.74 3d4aA1 ASP 94 HB3 0.00 -0.11 0.08 -0.04 2.70 2.64 3d4aA1 PRO 95 HA -0.02 0.10 0.54 -0.51 4.44 4.55 3d4aA1 PRO 95 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 3d4aA1 PRO 95 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 3d4aA1 PRO 95 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3d4aA1 PRO 95 HG3 -0.01 0.11 0.11 -0.04 2.03 2.19 3d4aA1 PRO 95 HD2 -0.01 0.02 0.25 -0.04 3.68 3.91 3d4aA1 PRO 95 HD3 -0.02 0.46 0.39 -0.04 3.65 4.44 3d4aA1 ARG 96 H -0.01 0.04 -0.30 -0.55 8.46 7.65 3d4aA1 ARG 96 HA -0.01 0.24 0.59 -0.75 4.34 4.41 3d4aA1 ARG 96 HB2 -0.00 0.03 0.13 -0.04 1.90 2.01 3d4aA1 ARG 96 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 3d4aA1 ARG 96 HG2 -0.00 -0.06 -0.10 -0.04 1.67 1.48 3d4aA1 ARG 96 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.60 3d4aA1 ARG 96 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 3d4aA1 ARG 96 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 3d4aA1 CYS 97 H -0.01 0.21 -0.35 -0.55 8.50 7.80 3d4aA1 CYS 97 HA -0.01 0.29 0.44 -0.75 4.58 4.55 3d4aA1 CYS 97 HB2 -0.01 0.03 0.06 -0.04 2.97 3.01 3d4aA1 CYS 97 HB3 -0.01 0.13 -0.11 -0.04 2.97 2.94