============================================================================= 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. TRP 27 1.040 -8.675 1.091 -18.272 -99.200 -91.000 TRP6 27 1.020 -11.008 1.139 -17.925 -99.200 -91.000 TRP 35 1.040 -13.791 -1.504 -17.690 -99.200 -91.000 TRP6 35 1.020 -15.449 -0.109 -18.622 -99.200 -91.000 TRP 38 1.040 -13.465 -8.052 -17.068 -99.200 -91.000 TRP6 38 1.020 -12.940 -10.345 -16.898 -99.200 -91.000 HIS 41 0.900 -17.747 -13.981 -21.845 -99.200 -91.000 TYR 43 0.840 -22.281 -6.849 -16.086 -99.200 -91.000 PHE 52 1.000 -18.099 3.210 -25.258 -99.200 -91.000 PHE 68 1.000 -19.335 5.516 -20.251 -99.200 -91.000 HIS 80 0.900 -22.137 6.606 -15.210 -99.200 -91.000 HIS 82 0.900 -18.275 -4.521 -14.202 -99.200 -91.000 TRP 86 1.040 -13.273 -1.113 -13.120 -99.200 -91.000 TRP6 86 1.020 -11.381 -2.199 -14.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkxA1 GLY 1 HA2 -0.01 -0.02 0.17 -0.51 4.01 3.64 2dkxA1 GLY 1 HA3 -0.01 -0.13 0.21 -0.51 4.01 3.57 2dkxA1 SER 2 H -0.01 0.03 0.09 -0.55 8.46 8.02 2dkxA1 SER 2 HA -0.02 0.13 0.60 -0.75 4.49 4.44 2dkxA1 SER 2 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.98 2dkxA1 SER 2 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 2dkxA1 SER 3 H -0.02 -0.00 0.08 -0.55 8.46 7.97 2dkxA1 SER 3 HA -0.03 -0.00 0.43 -0.75 4.49 4.13 2dkxA1 SER 3 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 2dkxA1 SER 3 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.85 2dkxA1 GLY 4 H -0.04 0.01 0.01 -0.55 8.43 7.86 2dkxA1 GLY 4 HA2 -0.02 0.27 0.85 -0.51 4.01 4.60 2dkxA1 GLY 4 HA3 -0.03 -0.01 0.38 -0.51 4.01 3.83 2dkxA1 SER 5 H -0.03 0.16 0.17 -0.55 8.46 8.21 2dkxA1 SER 5 HA -0.02 0.13 0.79 -0.75 4.49 4.63 2dkxA1 SER 5 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 2dkxA1 SER 5 HB3 -0.02 -0.02 0.10 -0.04 3.93 3.95 2dkxA1 SER 6 H -0.02 0.12 0.17 -0.55 8.46 8.18 2dkxA1 SER 6 HA -0.03 -0.04 0.34 -0.75 4.49 4.01 2dkxA1 SER 6 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2dkxA1 SER 6 HB3 -0.02 0.04 0.15 -0.04 3.93 4.07 2dkxA1 GLY 7 H -0.03 0.09 0.12 -0.55 8.43 8.06 2dkxA1 GLY 7 HA2 -0.04 0.05 0.41 -0.51 4.01 3.92 2dkxA1 GLY 7 HA3 -0.05 0.35 0.94 -0.51 4.01 4.75 2dkxA1 LEU 8 H -0.08 0.51 -0.13 -0.55 8.37 8.13 2dkxA1 LEU 8 HA -0.20 0.14 0.53 -0.75 4.35 4.07 2dkxA1 LEU 8 HB2 -0.18 -0.03 0.11 -0.04 1.64 1.50 2dkxA1 LEU 8 HB3 -0.12 0.15 0.12 -0.04 1.64 1.75 2dkxA1 LEU 8 HG -0.07 0.00 -0.05 -0.04 1.64 1.48 2dkxA1 LEU 8 HD13 -0.09 -0.03 -0.20 -0.04 0.93 0.57 2dkxA1 LEU 8 HD23 -0.07 0.03 0.03 -0.04 0.89 0.84 2dkxA1 LYS 9 H -0.07 0.08 -0.37 -0.55 8.42 7.51 2dkxA1 LYS 9 HA -0.06 0.07 0.28 -0.75 4.32 3.86 2dkxA1 LYS 9 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 2dkxA1 LYS 9 HB3 -0.03 0.08 0.01 -0.04 1.79 1.80 2dkxA1 LYS 9 HG2 -0.04 -0.07 -0.02 -0.04 1.46 1.28 2dkxA1 LYS 9 HG3 -0.03 0.03 0.00 -0.04 1.46 1.43 2dkxA1 LYS 9 HD2 -0.02 0.05 -0.04 -0.04 1.69 1.64 2dkxA1 LYS 9 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2dkxA1 LYS 9 HE2 -0.03 -0.03 -0.15 -0.04 2.99 2.74 2dkxA1 LYS 9 HE3 -0.03 0.04 -0.40 -0.04 2.99 2.55 2dkxA1 ASP 10 H -0.07 0.23 -0.56 -0.55 8.40 7.45 2dkxA1 ASP 10 HA -0.01 0.12 0.58 -0.75 4.63 4.57 2dkxA1 ASP 10 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 2dkxA1 ASP 10 HB3 0.05 0.03 -0.00 -0.04 2.70 2.74 2dkxA1 ILE 11 H -0.19 0.20 -0.15 -0.55 8.25 7.56 2dkxA1 ILE 11 HA -0.47 0.08 0.41 -0.75 4.18 3.45 2dkxA1 ILE 11 HB -0.40 0.08 0.24 -0.04 1.89 1.77 2dkxA1 ILE 11 HG12 -1.09 0.01 -0.02 -0.04 1.49 0.35 2dkxA1 ILE 11 HG13 -0.38 -0.03 0.11 -0.04 1.21 0.86 2dkxA1 ILE 11 HG23 -1.37 0.01 -0.12 -0.04 0.93 -0.59 2dkxA1 ILE 11 HD13 -0.44 0.03 -0.04 -0.04 0.88 0.39 2dkxA1 GLU 12 H -0.17 0.48 -0.07 -0.55 8.60 8.29 2dkxA1 GLU 12 HA -0.09 0.03 0.31 -0.75 4.29 3.79 2dkxA1 GLU 12 HB2 -0.05 0.01 -0.06 -0.04 2.09 1.95 2dkxA1 GLU 12 HB3 -0.07 0.01 0.04 -0.04 1.99 1.92 2dkxA1 GLU 12 HG2 -0.08 0.04 -0.01 -0.04 2.34 2.25 2dkxA1 GLU 12 HG3 -0.06 0.01 -0.01 -0.04 2.34 2.25 2dkxA1 THR 13 H -0.06 0.25 -0.53 -0.55 8.28 7.39 2dkxA1 THR 13 HA -0.03 0.01 0.37 -0.75 4.39 3.99 2dkxA1 THR 13 HB 0.04 0.24 0.06 -0.04 4.32 4.62 2dkxA1 THR 13 HG23 0.05 -0.01 0.03 -0.04 1.22 1.24 2dkxA1 ALA 14 H -0.05 0.55 -0.49 -0.55 8.40 7.86 2dkxA1 ALA 14 HA -0.49 0.10 0.67 -0.75 4.34 3.87 2dkxA1 ALA 14 HB3 0.18 0.03 0.08 -0.04 1.41 1.66 2dkxA1 CYS 15 H -0.04 0.42 -0.23 -0.55 8.50 8.10 2dkxA1 CYS 15 HA 0.08 0.09 0.62 -0.75 4.58 4.62 2dkxA1 CYS 15 HB2 0.03 0.06 0.02 -0.04 2.97 3.04 2dkxA1 CYS 15 HB3 0.14 0.16 -0.12 -0.04 2.97 3.11 2dkxA1 LYS 16 H -0.08 0.29 -0.23 -0.55 8.42 7.84 2dkxA1 LYS 16 HA -0.03 0.11 0.52 -0.75 4.32 4.17 2dkxA1 LYS 16 HB2 -0.06 0.03 0.07 -0.04 1.87 1.87 2dkxA1 LYS 16 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.76 2dkxA1 LYS 16 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.40 2dkxA1 LYS 16 HG3 -0.06 0.02 0.21 -0.04 1.46 1.59 2dkxA1 LYS 16 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 2dkxA1 LYS 16 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2dkxA1 LYS 16 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.80 2dkxA1 LYS 16 HE3 -0.03 -0.10 -0.56 -0.04 2.99 2.26 2dkxA1 LEU 17 H -0.16 0.24 -0.10 -0.55 8.37 7.81 2dkxA1 LEU 17 HA -0.07 0.13 0.46 -0.75 4.35 4.12 2dkxA1 LEU 17 HB2 -0.07 0.01 0.10 -0.04 1.64 1.64 2dkxA1 LEU 17 HB3 -0.11 -0.00 0.08 -0.04 1.64 1.57 2dkxA1 LEU 17 HG -0.30 -0.00 -0.02 -0.04 1.64 1.28 2dkxA1 LEU 17 HD13 -0.70 0.00 -0.07 -0.04 0.93 0.13 2dkxA1 LEU 17 HD23 -0.18 0.00 -0.36 -0.04 0.89 0.32 2dkxA1 LEU 18 H -0.14 -0.05 -0.93 -0.55 8.37 6.71 2dkxA1 LEU 18 HA -0.09 0.19 0.73 -0.75 4.35 4.42 2dkxA1 LEU 18 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.53 2dkxA1 LEU 18 HB3 -0.09 -0.10 -0.06 -0.04 1.64 1.36 2dkxA1 LEU 18 HG -0.53 -0.01 -0.14 -0.04 1.64 0.93 2dkxA1 LEU 18 HD13 -0.34 -0.06 -0.15 -0.04 0.93 0.34 2dkxA1 LEU 18 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2dkxA1 ASN 19 H -0.04 0.16 -0.35 -0.55 8.53 7.76 2dkxA1 ASN 19 HA 0.01 0.07 0.36 -0.75 4.76 4.45 2dkxA1 ASN 19 HB2 -0.01 0.01 -0.11 -0.04 2.88 2.73 2dkxA1 ASN 19 HB3 -0.01 0.16 -0.07 -0.04 2.79 2.84 2dkxA1 ASN 19 HD21 0.01 0.03 0.11 -0.04 7.03 7.14 2dkxA1 ASN 19 HD22 0.01 -0.06 0.08 -0.04 7.74 7.73 2dkxA1 ILE 20 H 0.06 0.24 -0.08 -0.55 8.25 7.92 2dkxA1 ILE 20 HA 0.11 0.22 0.86 -0.75 4.18 4.61 2dkxA1 ILE 20 HB 0.29 -0.15 0.07 -0.04 1.89 2.06 2dkxA1 ILE 20 HG12 0.14 -0.05 -0.13 -0.04 1.49 1.41 2dkxA1 ILE 20 HG13 0.43 0.03 -0.48 -0.04 1.21 1.15 2dkxA1 ILE 20 HG23 -0.03 0.04 -0.22 -0.04 0.93 0.67 2dkxA1 ILE 20 HD13 0.13 0.00 -0.18 -0.04 0.88 0.79 2dkxA1 THR 21 H 0.33 0.12 0.06 -0.55 8.28 8.24 2dkxA1 THR 21 HA 0.12 0.16 0.78 -0.75 4.39 4.71 2dkxA1 THR 21 HB 0.11 0.07 0.02 -0.04 4.32 4.47 2dkxA1 THR 21 HG23 0.11 -0.00 -0.04 -0.04 1.22 1.25 2dkxA1 ALA 22 H 0.08 0.20 0.09 -0.55 8.40 8.22 2dkxA1 ALA 22 HA 0.14 0.05 0.17 -0.75 4.34 3.95 2dkxA1 ALA 22 HB3 -0.06 0.01 -0.00 -0.04 1.41 1.31 2dkxA1 ASP 23 H 0.00 -0.03 -0.57 -0.55 8.40 7.26 2dkxA1 ASP 23 HA -0.14 0.19 0.52 -0.75 4.63 4.44 2dkxA1 ASP 23 HB2 -0.08 0.07 0.02 -0.04 2.71 2.69 2dkxA1 ASP 23 HB3 -0.11 -0.05 0.02 -0.04 2.70 2.52 2dkxA1 PRO 24 HA -3.75 0.12 0.41 -0.51 4.44 0.71 2dkxA1 PRO 24 HB2 -1.17 0.07 -0.03 -0.04 2.28 1.11 2dkxA1 PRO 24 HB3 -2.00 0.07 0.09 -0.04 2.02 0.14 2dkxA1 PRO 24 HG2 -0.41 0.03 0.05 -0.04 2.03 1.66 2dkxA1 PRO 24 HG3 -0.31 -0.05 -0.01 -0.04 2.03 1.63 2dkxA1 PRO 24 HD2 -0.24 0.09 0.12 -0.04 3.68 3.61 2dkxA1 PRO 24 HD3 -0.11 0.38 0.15 -0.04 3.65 4.03 2dkxA1 MET 25 H -0.41 0.21 -0.18 -0.55 8.47 7.54 2dkxA1 MET 25 HA -0.18 0.15 -0.18 -0.75 4.52 3.56 2dkxA1 MET 25 HB2 -0.16 0.02 -0.02 -0.04 2.15 1.94 2dkxA1 MET 25 HB3 -0.10 0.02 -0.02 -0.04 2.03 1.89 2dkxA1 MET 25 HG2 -0.10 0.05 -0.01 -0.04 2.63 2.53 2dkxA1 MET 25 HG3 -0.14 0.00 -0.02 -0.04 2.56 2.36 2dkxA1 MET 25 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.04 2dkxA1 ASP 26 H -0.33 0.18 -0.95 -0.55 8.40 6.76 2dkxA1 ASP 26 HA -0.02 0.20 0.73 -0.75 4.63 4.78 2dkxA1 ASP 26 HB2 -0.09 0.11 -0.03 -0.04 2.71 2.67 2dkxA1 ASP 26 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 2dkxA1 TRP 27 H -0.15 0.25 -0.27 -0.55 7.97 7.26 2dkxA1 TRP 27 HA 0.00 0.02 0.40 -0.75 4.62 4.30 2dkxA1 TRP 27 HB2 -0.07 0.09 0.25 -0.04 3.23 3.46 2dkxA1 TRP 27 HB3 -0.02 -0.24 -0.05 -0.04 3.23 2.88 2dkxA1 TRP 27 HD1 0.02 -0.09 -0.01 -0.04 7.22 7.10 2dkxA1 TRP 27 HE1 0.12 0.14 -0.19 -0.04 10.20 10.23 2dkxA1 TRP 27 HE3 -0.29 -0.03 -0.01 -0.04 7.59 7.23 2dkxA1 TRP 27 HZ2 -1.98 0.06 -0.09 -0.04 7.44 5.40 2dkxA1 TRP 27 HZ3 -1.69 -0.01 -0.07 -0.04 7.13 5.32 2dkxA1 TRP 27 HH2 -4.21 0.04 -0.03 -0.04 7.19 2.95 2dkxA1 SER 28 H 0.19 0.33 0.38 -0.55 8.46 8.81 2dkxA1 SER 28 HA 0.10 0.10 0.33 -0.75 4.49 4.27 2dkxA1 SER 28 HB2 0.06 -0.00 0.08 -0.04 3.95 4.05 2dkxA1 SER 28 HB3 0.08 0.06 0.03 -0.04 3.93 4.06 2dkxA1 PRO 29 HA 0.05 0.13 0.44 -0.51 4.44 4.55 2dkxA1 PRO 29 HB2 0.03 0.10 0.01 -0.04 2.28 2.38 2dkxA1 PRO 29 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 2dkxA1 PRO 29 HG2 0.03 -0.06 0.15 -0.04 2.03 2.10 2dkxA1 PRO 29 HG3 0.02 0.09 0.12 -0.04 2.03 2.23 2dkxA1 PRO 29 HD2 0.03 0.13 0.35 -0.04 3.68 4.16 2dkxA1 PRO 29 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 2dkxA1 SER 30 H 0.03 0.25 -0.01 -0.55 8.46 8.18 2dkxA1 SER 30 HA 0.05 0.33 0.90 -0.75 4.49 5.01 2dkxA1 SER 30 HB2 0.02 -0.01 0.19 -0.04 3.95 4.11 2dkxA1 SER 30 HB3 0.03 0.11 -0.00 -0.04 3.93 4.02 2dkxA1 ASN 31 H 0.06 0.12 -0.47 -0.55 8.53 7.69 2dkxA1 ASN 31 HA -0.06 0.17 0.32 -0.75 4.76 4.43 2dkxA1 ASN 31 HB2 0.17 -0.16 -0.03 -0.04 2.88 2.82 2dkxA1 ASN 31 HB3 -0.07 0.06 0.01 -0.04 2.79 2.75 2dkxA1 ASN 31 HD21 0.27 -0.12 0.13 -0.04 7.03 7.27 2dkxA1 ASN 31 HD22 0.12 0.26 0.19 -0.04 7.74 8.27 2dkxA1 VAL 32 H 0.02 0.16 -0.44 -0.55 8.24 7.42 2dkxA1 VAL 32 HA -0.52 0.04 0.22 -0.75 4.13 3.12 2dkxA1 VAL 32 HB 0.07 0.14 -0.11 -0.04 2.12 2.18 2dkxA1 VAL 32 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.76 2dkxA1 VAL 32 HG23 0.29 0.00 -0.29 -0.04 0.95 0.91 2dkxA1 GLN 33 H -0.05 0.33 -0.43 -0.55 8.47 7.77 2dkxA1 GLN 33 HA -0.06 -0.06 0.31 -0.75 4.36 3.79 2dkxA1 GLN 33 HB2 -0.04 0.15 0.05 -0.04 2.15 2.27 2dkxA1 GLN 33 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.92 2dkxA1 GLN 33 HG2 0.01 0.02 0.05 -0.04 2.40 2.43 2dkxA1 GLN 33 HG3 0.00 0.03 0.05 -0.04 2.39 2.44 2dkxA1 GLN 33 HE21 0.07 0.14 -0.16 -0.04 6.97 6.98 2dkxA1 GLN 33 HE22 0.09 0.23 -0.07 -0.04 7.69 7.89 2dkxA1 LYS 34 H -0.16 0.44 -0.34 -0.55 8.42 7.81 2dkxA1 LYS 34 HA -0.08 0.04 0.44 -0.75 4.32 3.97 2dkxA1 LYS 34 HB2 -0.22 0.12 0.16 -0.04 1.87 1.89 2dkxA1 LYS 34 HB3 -0.11 0.01 0.00 -0.04 1.79 1.64 2dkxA1 LYS 34 HG2 -0.06 -0.07 0.01 -0.04 1.46 1.30 2dkxA1 LYS 34 HG3 -0.08 -0.05 0.07 -0.04 1.46 1.36 2dkxA1 LYS 34 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2dkxA1 LYS 34 HD3 -0.06 0.10 0.02 -0.04 1.68 1.70 2dkxA1 LYS 34 HE2 -0.04 0.19 0.06 -0.04 2.99 3.17 2dkxA1 LYS 34 HE3 -0.05 -0.10 0.05 -0.04 2.99 2.85 2dkxA1 TRP 35 H -0.42 0.36 -0.06 -0.55 7.97 7.31 2dkxA1 TRP 35 HA -0.35 0.06 0.34 -0.75 4.62 3.92 2dkxA1 TRP 35 HB2 -1.72 0.00 0.01 -0.04 3.23 1.48 2dkxA1 TRP 35 HB3 -1.64 0.06 0.04 -0.04 3.23 1.65 2dkxA1 TRP 35 HD1 -1.35 0.03 -0.01 -0.04 7.22 5.85 2dkxA1 TRP 35 HE1 -0.76 0.12 -0.06 -0.04 10.20 9.46 2dkxA1 TRP 35 HE3 -0.44 0.07 -0.23 -0.04 7.59 6.95 2dkxA1 TRP 35 HZ2 -0.07 0.01 -0.39 -0.04 7.44 6.95 2dkxA1 TRP 35 HZ3 -0.04 -0.05 -0.15 -0.04 7.13 6.86 2dkxA1 TRP 35 HH2 -0.11 -0.02 -0.13 -0.04 7.19 6.89 2dkxA1 LEU 36 H -0.22 0.35 -0.73 -0.55 8.37 7.22 2dkxA1 LEU 36 HA -0.72 0.06 0.52 -0.75 4.35 3.46 2dkxA1 LEU 36 HB2 -0.17 0.16 0.19 -0.04 1.64 1.78 2dkxA1 LEU 36 HB3 -0.26 -0.12 -0.02 -0.04 1.64 1.20 2dkxA1 LEU 36 HG -0.03 0.27 -0.19 -0.04 1.64 1.65 2dkxA1 LEU 36 HD13 -0.11 -0.05 -0.27 -0.04 0.93 0.46 2dkxA1 LEU 36 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.34 2dkxA1 LEU 37 H -0.14 0.59 0.15 -0.55 8.37 8.43 2dkxA1 LEU 37 HA -0.10 -0.03 0.31 -0.75 4.35 3.78 2dkxA1 LEU 37 HB2 -0.02 0.00 0.07 -0.04 1.64 1.65 2dkxA1 LEU 37 HB3 -0.05 -0.07 0.15 -0.04 1.64 1.63 2dkxA1 LEU 37 HG -0.04 0.16 0.24 -0.04 1.64 1.95 2dkxA1 LEU 37 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 2dkxA1 LEU 37 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2dkxA1 TRP 38 H -0.02 0.27 -0.84 -0.55 7.97 6.84 2dkxA1 TRP 38 HA -0.13 0.06 0.38 -0.75 4.62 4.18 2dkxA1 TRP 38 HB2 -0.12 0.10 0.04 -0.04 3.23 3.21 2dkxA1 TRP 38 HB3 -0.34 0.02 0.07 -0.04 3.23 2.95 2dkxA1 TRP 38 HD1 -0.04 0.01 0.02 -0.04 7.22 7.16 2dkxA1 TRP 38 HE1 0.31 -0.02 -0.03 -0.04 10.20 10.41 2dkxA1 TRP 38 HE3 -0.06 0.01 -0.01 -0.04 7.59 7.49 2dkxA1 TRP 38 HZ2 0.11 -0.01 -0.05 -0.04 7.44 7.46 2dkxA1 TRP 38 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.02 2dkxA1 TRP 38 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 2dkxA1 THR 39 H -0.42 0.38 0.03 -0.55 8.28 7.71 2dkxA1 THR 39 HA -0.77 0.07 0.46 -0.75 4.39 3.39 2dkxA1 THR 39 HB -0.94 0.03 0.04 -0.04 4.32 3.41 2dkxA1 THR 39 HG23 -1.49 -0.02 -0.00 -0.04 1.22 -0.33 2dkxA1 GLU 40 H -0.41 0.76 -0.20 -0.55 8.60 8.21 2dkxA1 GLU 40 HA -0.24 -0.05 0.30 -0.75 4.29 3.55 2dkxA1 GLU 40 HB2 -0.27 0.05 -0.13 -0.04 2.09 1.70 2dkxA1 GLU 40 HB3 -0.14 0.05 -0.10 -0.04 1.99 1.76 2dkxA1 GLU 40 HG2 -0.11 0.10 -0.01 -0.04 2.34 2.28 2dkxA1 GLU 40 HG3 -0.15 -0.06 -0.14 -0.04 2.34 1.95 2dkxA1 HIS 41 H -0.14 0.44 -0.63 -0.55 8.41 7.53 2dkxA1 HIS 41 HA -0.12 0.09 0.70 -0.75 4.63 4.54 2dkxA1 HIS 41 HB2 -0.10 -0.04 0.10 -0.04 3.26 3.19 2dkxA1 HIS 41 HB3 -0.20 0.26 0.17 -0.04 3.20 3.39 2dkxA1 HIS 41 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.89 2dkxA1 HIS 41 HE1 -0.07 -0.03 0.00 -0.04 7.75 7.61 2dkxA1 GLN 42 H -0.18 0.31 -0.22 -0.55 8.47 7.84 2dkxA1 GLN 42 HA -0.11 0.13 0.72 -0.75 4.36 4.34 2dkxA1 GLN 42 HB2 -0.07 0.02 0.14 -0.04 2.15 2.21 2dkxA1 GLN 42 HB3 -0.14 -0.05 0.13 -0.04 2.02 1.92 2dkxA1 GLN 42 HG2 -0.40 -0.00 -0.06 -0.04 2.40 1.89 2dkxA1 GLN 42 HG3 -0.91 0.18 0.03 -0.04 2.39 1.64 2dkxA1 GLN 42 HE21 -0.41 -0.02 -0.02 -0.04 6.97 6.48 2dkxA1 GLN 42 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.53 2dkxA1 TYR 43 H 0.03 0.24 -0.19 -0.55 8.29 7.82 2dkxA1 TYR 43 HA -0.12 0.20 0.84 -0.75 4.56 4.73 2dkxA1 TYR 43 HB2 -0.18 -0.01 -0.05 -0.04 3.06 2.77 2dkxA1 TYR 43 HB3 -0.10 -0.01 0.06 -0.04 2.98 2.88 2dkxA1 TYR 43 HD2 -0.15 -0.04 -0.20 -0.04 7.15 6.71 2dkxA1 TYR 43 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 2dkxA1 ARG 44 H -0.09 0.04 -0.29 -0.55 8.46 7.56 2dkxA1 ARG 44 HA -0.12 0.06 0.34 -0.75 4.34 3.86 2dkxA1 ARG 44 HB2 -0.06 0.18 0.09 -0.04 1.90 2.07 2dkxA1 ARG 44 HB3 -0.08 -0.06 0.15 -0.04 1.80 1.77 2dkxA1 ARG 44 HG2 -0.12 -0.02 -0.47 -0.04 1.67 1.02 2dkxA1 ARG 44 HG3 -0.10 -0.05 -0.09 -0.04 1.67 1.39 2dkxA1 ARG 44 HD2 -0.19 -0.02 0.03 -0.04 3.22 3.00 2dkxA1 ARG 44 HD3 -0.24 0.13 -0.11 -0.04 3.22 2.96 2dkxA1 LEU 45 H -0.07 0.44 0.06 -0.55 8.37 8.26 2dkxA1 LEU 45 HA -0.03 0.18 0.62 -0.75 4.35 4.36 2dkxA1 LEU 45 HB2 -0.12 -0.03 -0.04 -0.04 1.64 1.42 2dkxA1 LEU 45 HB3 -0.06 -0.08 -0.01 -0.04 1.64 1.45 2dkxA1 LEU 45 HG -0.09 -0.01 -0.06 -0.04 1.64 1.44 2dkxA1 LEU 45 HD13 -0.30 -0.04 -0.17 -0.04 0.93 0.38 2dkxA1 LEU 45 HD23 0.02 0.09 -0.23 -0.04 0.89 0.73 2dkxA1 PRO 46 HA -0.02 0.14 0.38 -0.51 4.44 4.42 2dkxA1 PRO 46 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 2dkxA1 PRO 46 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2dkxA1 PRO 46 HG2 0.01 -0.05 -0.08 -0.04 2.03 1.87 2dkxA1 PRO 46 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2dkxA1 PRO 46 HD2 -0.02 0.00 0.05 -0.04 3.68 3.67 2dkxA1 PRO 46 HD3 -0.01 0.25 0.11 -0.04 3.65 3.96 2dkxA1 PRO 47 HA -0.02 0.03 0.45 -0.51 4.44 4.39 2dkxA1 PRO 47 HB2 0.01 -0.06 0.09 -0.04 2.28 2.28 2dkxA1 PRO 47 HB3 -0.01 0.08 0.11 -0.04 2.02 2.17 2dkxA1 PRO 47 HG2 0.01 0.03 0.17 -0.04 2.03 2.19 2dkxA1 PRO 47 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 2dkxA1 PRO 47 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2dkxA1 PRO 47 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 2dkxA1 MET 48 H -0.04 0.25 0.25 -0.55 8.47 8.38 2dkxA1 MET 48 HA 0.15 0.24 0.75 -0.75 4.52 4.90 2dkxA1 MET 48 HB2 -0.20 0.00 -0.02 -0.04 2.15 1.89 2dkxA1 MET 48 HB3 0.19 -0.00 0.01 -0.04 2.03 2.19 2dkxA1 MET 48 HG2 0.08 -0.04 -0.09 -0.04 2.63 2.54 2dkxA1 MET 48 HG3 -0.03 0.28 -0.15 -0.04 2.56 2.62 2dkxA1 MET 48 HE3 -0.07 -0.01 -0.06 -0.04 2.10 1.91 2dkxA1 GLY 49 H -0.01 0.11 0.05 -0.55 8.43 8.03 2dkxA1 GLY 49 HA2 0.06 0.07 0.25 -0.51 4.01 3.88 2dkxA1 GLY 49 HA3 0.02 0.12 0.27 -0.51 4.01 3.91 2dkxA1 LYS 50 H 0.06 0.07 -0.73 -0.55 8.42 7.27 2dkxA1 LYS 50 HA 0.04 0.11 0.49 -0.75 4.32 4.20 2dkxA1 LYS 50 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 2dkxA1 LYS 50 HB3 0.04 0.07 0.01 -0.04 1.79 1.87 2dkxA1 LYS 50 HG2 0.02 -0.01 0.05 -0.04 1.46 1.47 2dkxA1 LYS 50 HG3 0.02 0.01 -0.01 -0.04 1.46 1.43 2dkxA1 LYS 50 HD2 0.02 0.02 -0.07 -0.04 1.69 1.61 2dkxA1 LYS 50 HD3 0.03 0.06 -0.56 -0.04 1.68 1.16 2dkxA1 LYS 50 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2dkxA1 LYS 50 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2dkxA1 ALA 51 H 0.14 0.25 -0.03 -0.55 8.40 8.22 2dkxA1 ALA 51 HA -0.02 0.11 0.56 -0.75 4.34 4.24 2dkxA1 ALA 51 HB3 0.06 0.00 0.11 -0.04 1.41 1.55 2dkxA1 PHE 52 H 0.38 0.58 -0.18 -0.55 8.34 8.57 2dkxA1 PHE 52 HA -0.01 0.13 0.76 -0.75 4.62 4.75 2dkxA1 PHE 52 HB2 0.04 -0.01 -0.19 -0.04 3.15 2.95 2dkxA1 PHE 52 HB3 0.06 -0.01 -0.03 -0.04 3.06 3.04 2dkxA1 PHE 52 HD2 0.04 0.07 -0.10 -0.04 7.28 7.25 2dkxA1 PHE 52 HE2 -0.15 0.00 -0.09 -0.04 7.38 7.10 2dkxA1 PHE 52 HZ 0.16 0.04 0.04 -0.04 7.32 7.51 2dkxA1 GLN 53 H 0.11 0.13 -0.52 -0.55 8.47 7.64 2dkxA1 GLN 53 HA 0.07 -0.03 0.38 -0.75 4.36 4.03 2dkxA1 GLN 53 HB2 0.03 -0.08 0.09 -0.04 2.15 2.15 2dkxA1 GLN 53 HB3 0.05 0.08 0.31 -0.04 2.02 2.42 2dkxA1 GLN 53 HG2 0.02 0.16 0.02 -0.04 2.40 2.56 2dkxA1 GLN 53 HG3 0.02 0.00 -0.26 -0.04 2.39 2.10 2dkxA1 GLN 53 HE21 0.02 0.10 0.21 -0.04 6.97 7.27 2dkxA1 GLN 53 HE22 0.01 -0.08 0.04 -0.04 7.69 7.62 2dkxA1 GLU 54 H 0.02 0.07 -0.54 -0.55 8.60 7.60 2dkxA1 GLU 54 HA 0.02 0.12 0.60 -0.75 4.29 4.27 2dkxA1 GLU 54 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2dkxA1 GLU 54 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2dkxA1 GLU 54 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 2dkxA1 GLU 54 HG3 -0.05 -0.03 -0.20 -0.04 2.34 2.02 2dkxA1 LEU 55 H 0.03 -0.00 -0.26 -0.55 8.37 7.60 2dkxA1 LEU 55 HA 0.02 -0.03 0.46 -0.75 4.35 4.05 2dkxA1 LEU 55 HB2 0.19 0.06 0.15 -0.04 1.64 2.00 2dkxA1 LEU 55 HB3 0.13 -0.07 0.04 -0.04 1.64 1.69 2dkxA1 LEU 55 HG -0.17 0.04 0.06 -0.04 1.64 1.53 2dkxA1 LEU 55 HD13 -0.59 -0.01 -0.06 -0.04 0.93 0.23 2dkxA1 LEU 55 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 2dkxA1 ALA 56 H 0.07 -0.02 0.19 -0.55 8.40 8.10 2dkxA1 ALA 56 HA 0.13 0.27 0.89 -0.75 4.34 4.87 2dkxA1 ALA 56 HB3 0.07 0.03 0.12 -0.04 1.41 1.58 2dkxA1 GLY 57 H 0.17 0.58 0.21 -0.55 8.43 8.85 2dkxA1 GLY 57 HA2 0.30 0.01 0.44 -0.51 4.01 4.25 2dkxA1 GLY 57 HA3 0.11 0.03 0.35 -0.51 4.01 3.99 2dkxA1 LYS 58 H 0.03 0.16 -0.10 -0.55 8.42 7.96 2dkxA1 LYS 58 HA -0.04 0.05 0.40 -0.75 4.32 3.97 2dkxA1 LYS 58 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 2dkxA1 LYS 58 HB3 -0.01 0.15 0.13 -0.04 1.79 2.02 2dkxA1 LYS 58 HG2 0.03 -0.17 0.04 -0.04 1.46 1.32 2dkxA1 LYS 58 HG3 0.01 0.03 -0.01 -0.04 1.46 1.46 2dkxA1 LYS 58 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2dkxA1 LYS 58 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 2dkxA1 LYS 58 HE2 0.01 0.08 0.06 -0.04 2.99 3.10 2dkxA1 LYS 58 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 2dkxA1 GLU 59 H 0.04 0.04 -0.22 -0.55 8.60 7.90 2dkxA1 GLU 59 HA 0.02 0.09 0.28 -0.75 4.29 3.92 2dkxA1 GLU 59 HB2 0.05 -0.12 0.19 -0.04 2.09 2.17 2dkxA1 GLU 59 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.00 2dkxA1 GLU 59 HG2 0.02 -0.04 0.08 -0.04 2.34 2.35 2dkxA1 GLU 59 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 2dkxA1 LEU 60 H 0.11 0.49 -0.09 -0.55 8.37 8.34 2dkxA1 LEU 60 HA 0.15 -0.05 0.26 -0.75 4.35 3.96 2dkxA1 LEU 60 HB2 0.20 0.21 0.09 -0.04 1.64 2.10 2dkxA1 LEU 60 HB3 0.29 -0.02 -0.12 -0.04 1.64 1.76 2dkxA1 LEU 60 HG 0.54 -0.07 -0.06 -0.04 1.64 2.01 2dkxA1 LEU 60 HD13 0.32 -0.04 -0.14 -0.04 0.93 1.03 2dkxA1 LEU 60 HD23 0.34 -0.02 -0.14 -0.04 0.89 1.03 2dkxA1 CYS 61 H 0.03 0.47 -0.25 -0.55 8.50 8.20 2dkxA1 CYS 61 HA 0.04 -0.02 0.39 -0.75 4.58 4.24 2dkxA1 CYS 61 HB2 -0.18 -0.15 0.02 -0.04 2.97 2.63 2dkxA1 CYS 61 HB3 -0.08 0.13 0.08 -0.04 2.97 3.06 2dkxA1 ALA 62 H 0.05 0.49 -0.22 -0.55 8.40 8.17 2dkxA1 ALA 62 HA 0.04 0.02 0.59 -0.75 4.34 4.24 2dkxA1 ALA 62 HB3 0.02 -0.04 0.02 -0.04 1.41 1.38 2dkxA1 MET 63 H 0.16 0.38 -0.42 -0.55 8.47 8.05 2dkxA1 MET 63 HA 0.05 0.04 0.58 -0.75 4.52 4.45 2dkxA1 MET 63 HB2 0.13 0.24 0.05 -0.04 2.15 2.53 2dkxA1 MET 63 HB3 -0.07 -0.24 0.09 -0.04 2.03 1.77 2dkxA1 MET 63 HG2 -0.06 -0.00 -0.14 -0.04 2.63 2.38 2dkxA1 MET 63 HG3 -0.07 0.03 -0.48 -0.04 2.56 2.00 2dkxA1 MET 63 HE3 -1.04 -0.02 -0.13 -0.04 2.10 0.88 2dkxA1 SER 64 H 0.12 0.08 0.16 -0.55 8.46 8.27 2dkxA1 SER 64 HA 0.15 0.32 0.91 -0.75 4.49 5.12 2dkxA1 SER 64 HB2 0.03 -0.14 0.05 -0.04 3.95 3.85 2dkxA1 SER 64 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2dkxA1 GLU 65 H -0.79 0.29 0.13 -0.55 8.60 7.68 2dkxA1 GLU 65 HA -0.27 0.05 0.30 -0.75 4.29 3.61 2dkxA1 GLU 65 HB2 -0.92 0.10 0.16 -0.04 2.09 1.39 2dkxA1 GLU 65 HB3 -0.20 -0.05 0.10 -0.04 1.99 1.80 2dkxA1 GLU 65 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.16 2dkxA1 GLU 65 HG3 0.04 0.01 0.00 -0.04 2.34 2.35 2dkxA1 GLU 66 H -0.07 0.13 -0.17 -0.55 8.60 7.95 2dkxA1 GLU 66 HA 0.03 0.08 0.33 -0.75 4.29 3.96 2dkxA1 GLU 66 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 2dkxA1 GLU 66 HB3 0.01 0.03 -0.03 -0.04 1.99 1.95 2dkxA1 GLU 66 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2dkxA1 GLU 66 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2dkxA1 GLN 67 H 0.05 0.16 -0.33 -0.55 8.47 7.81 2dkxA1 GLN 67 HA -0.01 0.06 0.42 -0.75 4.36 4.07 2dkxA1 GLN 67 HB2 0.03 0.07 0.21 -0.04 2.15 2.41 2dkxA1 GLN 67 HB3 -0.10 0.04 0.05 -0.04 2.02 1.96 2dkxA1 GLN 67 HG2 0.02 -0.06 0.11 -0.04 2.40 2.44 2dkxA1 GLN 67 HG3 0.00 0.02 0.12 -0.04 2.39 2.48 2dkxA1 GLN 67 HE21 -0.03 0.03 -0.00 -0.04 6.97 6.92 2dkxA1 GLN 67 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 2dkxA1 PHE 68 H 0.37 0.52 -0.09 -0.55 8.34 8.59 2dkxA1 PHE 68 HA 0.22 0.03 0.37 -0.75 4.62 4.49 2dkxA1 PHE 68 HB2 0.17 0.17 0.03 -0.04 3.15 3.47 2dkxA1 PHE 68 HB3 0.25 -0.08 0.05 -0.04 3.06 3.24 2dkxA1 PHE 68 HD2 0.29 0.02 -0.20 -0.04 7.28 7.35 2dkxA1 PHE 68 HE2 0.31 0.10 -0.19 -0.04 7.38 7.56 2dkxA1 PHE 68 HZ 0.18 0.02 -0.13 -0.04 7.32 7.35 2dkxA1 ARG 69 H 0.17 0.41 -0.53 -0.55 8.46 7.95 2dkxA1 ARG 69 HA 0.13 0.26 0.60 -0.75 4.34 4.58 2dkxA1 ARG 69 HB2 0.06 0.15 0.06 -0.04 1.90 2.14 2dkxA1 ARG 69 HB3 0.07 0.02 0.06 -0.04 1.80 1.90 2dkxA1 ARG 69 HG2 0.11 -0.27 0.05 -0.04 1.67 1.51 2dkxA1 ARG 69 HG3 0.11 0.26 -0.11 -0.04 1.67 1.89 2dkxA1 ARG 69 HD2 0.05 0.06 0.01 -0.04 3.22 3.30 2dkxA1 ARG 69 HD3 0.05 -0.06 -0.09 -0.04 3.22 3.08 2dkxA1 GLN 70 H 0.04 0.36 -0.20 -0.55 8.47 8.13 2dkxA1 GLN 70 HA 0.01 0.05 0.42 -0.75 4.36 4.09 2dkxA1 GLN 70 HB2 -0.04 0.19 0.20 -0.04 2.15 2.46 2dkxA1 GLN 70 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.96 2dkxA1 GLN 70 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 2dkxA1 GLN 70 HG3 0.00 0.20 -0.03 -0.04 2.39 2.52 2dkxA1 GLN 70 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 2dkxA1 GLN 70 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2dkxA1 ARG 71 H 0.00 0.13 -0.42 -0.55 8.46 7.62 2dkxA1 ARG 71 HA -0.04 0.20 0.83 -0.75 4.34 4.57 2dkxA1 ARG 71 HB2 -0.16 -0.08 -0.05 -0.04 1.90 1.58 2dkxA1 ARG 71 HB3 -0.24 0.04 0.01 -0.04 1.80 1.56 2dkxA1 ARG 71 HG2 -0.20 0.18 0.06 -0.04 1.67 1.66 2dkxA1 ARG 71 HG3 -0.00 0.08 0.05 -0.04 1.67 1.76 2dkxA1 ARG 71 HD2 -1.08 -0.07 -0.09 -0.04 3.22 1.94 2dkxA1 ARG 71 HD3 -2.30 -0.06 -0.16 -0.04 3.22 0.65 2dkxA1 SER 72 H 0.12 0.20 -0.18 -0.55 8.46 8.06 2dkxA1 SER 72 HA 0.09 0.23 0.87 -0.75 4.49 4.93 2dkxA1 SER 72 HB2 0.26 0.06 -0.09 -0.04 3.95 4.14 2dkxA1 SER 72 HB3 0.24 -0.01 0.27 -0.04 3.93 4.39 2dkxA1 PRO 73 HA 0.05 0.17 0.45 -0.51 4.44 4.59 2dkxA1 PRO 73 HB2 0.03 0.04 -0.03 -0.04 2.28 2.27 2dkxA1 PRO 73 HB3 0.03 0.10 0.07 -0.04 2.02 2.17 2dkxA1 PRO 73 HG2 0.03 -0.09 0.13 -0.04 2.03 2.06 2dkxA1 PRO 73 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 2dkxA1 PRO 73 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 2dkxA1 PRO 73 HD3 0.04 0.27 -0.14 -0.04 3.65 3.78 2dkxA1 LEU 74 H 0.03 0.15 -0.00 -0.55 8.37 8.00 2dkxA1 LEU 74 HA 0.02 0.11 0.39 -0.75 4.35 4.11 2dkxA1 LEU 74 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.60 2dkxA1 LEU 74 HB3 0.01 0.08 0.12 -0.04 1.64 1.81 2dkxA1 LEU 74 HG 0.02 -0.05 0.10 -0.04 1.64 1.67 2dkxA1 LEU 74 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2dkxA1 LEU 74 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2dkxA1 GLY 75 H 0.05 -0.05 -0.81 -0.55 8.43 7.08 2dkxA1 GLY 75 HA2 0.02 0.26 0.87 -0.51 4.01 4.65 2dkxA1 GLY 75 HA3 0.02 -0.06 0.23 -0.51 4.01 3.70 2dkxA1 GLY 76 H 0.14 0.07 0.10 -0.55 8.43 8.18 2dkxA1 GLY 76 HA2 0.31 0.12 0.10 -0.51 4.01 4.03 2dkxA1 GLY 76 HA3 0.16 0.13 0.20 -0.51 4.01 3.99 2dkxA1 ASP 77 H 0.10 0.31 0.28 -0.55 8.40 8.54 2dkxA1 ASP 77 HA 0.10 -0.06 0.30 -0.75 4.63 4.22 2dkxA1 ASP 77 HB2 0.07 0.00 0.13 -0.04 2.71 2.87 2dkxA1 ASP 77 HB3 0.07 0.13 0.09 -0.04 2.70 2.94 2dkxA1 VAL 78 H 0.05 0.49 -0.73 -0.55 8.24 7.49 2dkxA1 VAL 78 HA 0.01 0.06 0.33 -0.75 4.13 3.77 2dkxA1 VAL 78 HB -0.10 -0.11 -0.12 -0.04 2.12 1.75 2dkxA1 VAL 78 HG13 -0.32 -0.00 -0.09 -0.04 0.97 0.52 2dkxA1 VAL 78 HG23 0.04 0.09 0.02 -0.04 0.95 1.06 2dkxA1 LEU 79 H 0.01 0.24 -0.27 -0.55 8.37 7.80 2dkxA1 LEU 79 HA -0.06 0.06 0.33 -0.75 4.35 3.93 2dkxA1 LEU 79 HB2 0.27 0.05 0.13 -0.04 1.64 2.04 2dkxA1 LEU 79 HB3 0.37 0.01 -0.06 -0.04 1.64 1.91 2dkxA1 LEU 79 HG -0.02 -0.07 -0.00 -0.04 1.64 1.50 2dkxA1 LEU 79 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 2dkxA1 LEU 79 HD23 -0.42 0.01 -0.07 -0.04 0.89 0.37 2dkxA1 HIS 80 H -0.21 0.39 -0.12 -0.55 8.41 7.92 2dkxA1 HIS 80 HA -0.73 0.06 0.25 -0.75 4.63 3.46 2dkxA1 HIS 80 HB2 -0.47 -0.03 -0.04 -0.04 3.26 2.68 2dkxA1 HIS 80 HB3 -0.12 0.07 -0.01 -0.04 3.20 3.10 2dkxA1 HIS 80 HD2 0.03 0.16 -0.14 -0.04 6.97 6.98 2dkxA1 HIS 80 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 2dkxA1 ALA 81 H 0.01 0.25 -0.97 -0.55 8.40 7.14 2dkxA1 ALA 81 HA -0.02 0.05 0.64 -0.75 4.34 4.26 2dkxA1 ALA 81 HB3 0.07 0.03 0.13 -0.04 1.41 1.60 2dkxA1 HIS 82 H 0.12 0.80 0.24 -0.55 8.41 9.01 2dkxA1 HIS 82 HA 0.19 -0.00 0.36 -0.75 4.63 4.44 2dkxA1 HIS 82 HB2 -0.23 0.08 0.16 -0.04 3.26 3.23 2dkxA1 HIS 82 HB3 0.01 0.01 0.01 -0.04 3.20 3.18 2dkxA1 HIS 82 HD2 0.64 -0.01 0.03 -0.04 6.97 7.59 2dkxA1 HIS 82 HE1 0.29 0.02 -0.00 -0.04 7.75 8.02 2dkxA1 LEU 83 H 0.21 0.27 -0.98 -0.55 8.37 7.32 2dkxA1 LEU 83 HA 0.11 0.06 0.63 -0.75 4.35 4.40 2dkxA1 LEU 83 HB2 0.03 0.04 -0.07 -0.04 1.64 1.59 2dkxA1 LEU 83 HB3 -0.16 0.07 -0.04 -0.04 1.64 1.47 2dkxA1 LEU 83 HG -0.23 -0.04 -0.24 -0.04 1.64 1.09 2dkxA1 LEU 83 HD13 -0.96 -0.04 -0.00 -0.04 0.93 -0.11 2dkxA1 LEU 83 HD23 -0.12 0.01 -0.28 -0.04 0.89 0.45 2dkxA1 ASP 84 H -0.08 0.41 -0.08 -0.55 8.40 8.10 2dkxA1 ASP 84 HA -0.10 -0.01 0.37 -0.75 4.63 4.14 2dkxA1 ASP 84 HB2 -0.20 0.19 0.30 -0.04 2.71 2.95 2dkxA1 ASP 84 HB3 -0.03 0.03 0.14 -0.04 2.70 2.80 2dkxA1 ILE 85 H 0.13 0.29 -0.46 -0.55 8.25 7.65 2dkxA1 ILE 85 HA 0.02 0.03 0.33 -0.75 4.18 3.81 2dkxA1 ILE 85 HB 0.24 0.12 -0.01 -0.04 1.89 2.20 2dkxA1 ILE 85 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 2dkxA1 ILE 85 HG13 0.03 -0.03 -0.01 -0.04 1.21 1.15 2dkxA1 ILE 85 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 2dkxA1 ILE 85 HD13 0.06 0.08 -0.05 -0.04 0.88 0.93 2dkxA1 TRP 86 H 0.54 0.39 -0.26 -0.55 7.97 8.09 2dkxA1 TRP 86 HA -0.05 0.04 0.56 -0.75 4.62 4.41 2dkxA1 TRP 86 HB2 -0.25 0.02 0.28 -0.04 3.23 3.24 2dkxA1 TRP 86 HB3 -0.29 0.05 0.12 -0.04 3.23 3.06 2dkxA1 TRP 86 HD1 0.19 0.06 0.16 -0.04 7.22 7.59 2dkxA1 TRP 86 HE1 0.61 0.00 0.05 -0.04 10.20 10.82 2dkxA1 TRP 86 HE3 0.01 0.21 -0.05 -0.04 7.59 7.73 2dkxA1 TRP 86 HZ2 0.57 -0.00 -0.02 -0.04 7.44 7.95 2dkxA1 TRP 86 HZ3 0.47 0.01 -0.25 -0.04 7.13 7.32 2dkxA1 TRP 86 HH2 0.26 0.01 -0.25 -0.04 7.19 7.17 2dkxA1 LYS 87 H 0.02 0.46 0.09 -0.55 8.42 8.43 2dkxA1 LYS 87 HA -0.12 -0.08 0.37 -0.75 4.32 3.74 2dkxA1 LYS 87 HB2 -0.07 0.06 -0.04 -0.04 1.87 1.78 2dkxA1 LYS 87 HB3 -0.14 -0.06 0.08 -0.04 1.79 1.63 2dkxA1 LYS 87 HG2 -0.10 0.06 -0.25 -0.04 1.46 1.12 2dkxA1 LYS 87 HG3 -0.05 0.12 0.12 -0.04 1.46 1.61 2dkxA1 LYS 87 HD2 -0.17 -0.04 -0.09 -0.04 1.69 1.35 2dkxA1 LYS 87 HD3 -0.07 0.02 0.01 -0.04 1.68 1.59 2dkxA1 LYS 87 HE2 -0.05 0.03 0.06 -0.04 2.99 2.99 2dkxA1 LYS 87 HE3 -0.10 -0.13 -0.01 -0.04 2.99 2.72 2dkxA1 SER 88 H -0.01 0.58 -0.35 -0.55 8.46 8.13 2dkxA1 SER 88 HA -0.03 0.02 0.38 -0.75 4.49 4.11 2dkxA1 SER 88 HB2 -0.02 0.08 0.11 -0.04 3.95 4.08 2dkxA1 SER 88 HB3 -0.02 0.03 0.06 -0.04 3.93 3.95 2dkxA1 ALA 89 H -0.04 0.39 -0.22 -0.55 8.40 7.98 2dkxA1 ALA 89 HA -0.05 0.10 0.43 -0.75 4.34 4.07 2dkxA1 ALA 89 HB3 -0.10 0.03 0.13 -0.04 1.41 1.42 2dkxA1 ALA 90 H -0.06 0.56 -0.25 -0.55 8.40 8.10 2dkxA1 ALA 90 HA -0.07 0.03 0.51 -0.75 4.34 4.05 2dkxA1 ALA 90 HB3 -0.10 -0.02 0.02 -0.04 1.41 1.26 2dkxA1 SER 91 H -0.05 0.38 -0.49 -0.55 8.46 7.76 2dkxA1 SER 91 HA -0.04 0.01 0.60 -0.75 4.49 4.31 2dkxA1 SER 91 HB2 -0.04 0.12 0.11 -0.04 3.95 4.10 2dkxA1 SER 91 HB3 -0.03 0.14 0.15 -0.04 3.93 4.15 2dkxA1 GLY 92 H -0.04 0.17 -0.97 -0.55 8.43 7.04 2dkxA1 GLY 92 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 2dkxA1 GLY 92 HA3 -0.02 0.10 0.21 -0.51 4.01 3.78 2dkxA1 PRO 93 HA -0.03 0.13 0.45 -0.51 4.44 4.48 2dkxA1 PRO 93 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 2dkxA1 PRO 93 HB3 -0.03 -0.08 0.16 -0.04 2.02 2.04 2dkxA1 PRO 93 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.05 2dkxA1 PRO 93 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2dkxA1 PRO 93 HD2 -0.02 0.14 0.22 -0.04 3.68 3.97 2dkxA1 PRO 93 HD3 -0.03 0.16 0.17 -0.04 3.65 3.91 2dkxA1 SER 94 H -0.02 0.03 -0.03 -0.55 8.46 7.90 2dkxA1 SER 94 HA -0.01 0.24 0.93 -0.75 4.49 4.89 2dkxA1 SER 94 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.87 2dkxA1 SER 94 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 2dkxA1 SER 95 H -0.01 0.04 0.11 -0.55 8.46 8.05 2dkxA1 SER 95 HA -0.01 0.21 0.91 -0.75 4.49 4.84 2dkxA1 SER 95 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2dkxA1 SER 95 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.91 2dkxA1 GLY 96 H -0.01 0.18 0.04 -0.55 8.43 8.09 2dkxA1 GLY 96 HA2 -0.02 0.02 0.18 -0.51 4.01 3.68 2dkxA1 GLY 96 HA3 -0.02 0.18 -0.02 -0.51 4.01 3.64