============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 -23.290 -72.694 -25.377 -99.200 -91.000 PHE 8 1.000 -26.456 -70.700 -15.655 -99.200 -91.000 TYR 21 0.840 -27.280 -66.064 -2.631 -99.200 -91.000 PHE 24 1.000 -31.365 -58.398 -2.601 -99.200 -91.000 TRP 30 1.040 -29.134 -51.911 -1.940 -99.200 -91.000 TRP6 30 1.020 -29.921 -52.887 -3.936 -99.200 -91.000 TRP 32 1.040 -33.479 -51.300 0.019 -99.200 -91.000 TRP6 32 1.020 -34.956 -51.905 -1.715 -99.200 -91.000 HIS 34 0.900 -39.761 -59.179 5.592 -99.200 -91.000 TYR 39 0.840 -30.544 -60.872 -7.242 -99.200 -91.000 HIS 40 0.900 -28.966 -68.761 -6.965 -99.200 -91.000 PHE 43 1.000 -19.607 -63.567 -12.727 -99.200 -91.000 TYR 50 0.840 -12.895 -62.482 -36.623 -99.200 -91.000 TRP 52 1.040 -17.540 -66.754 -27.646 -99.200 -91.000 TRP6 52 1.020 -18.573 -68.805 -28.177 -99.200 -91.000 TYR 58 0.840 -15.273 -50.487 -31.478 -99.200 -91.000 TYR 65 0.840 -5.499 -52.818 -32.661 -99.200 -91.000 HIS 68 0.900 -4.451 -59.337 -38.026 -99.200 -91.000 TYR 90 0.840 -40.307 -51.592 -1.127 -99.200 -91.000 TYR 91 0.840 -43.031 -55.705 6.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdA1 ALA 1 HA -0.19 -0.11 0.23 -0.75 4.34 3.52 3kfdA1 ALA 1 HB3 -0.16 0.01 0.03 -0.04 1.41 1.24 3kfdA1 LEU 2 H -0.26 0.07 0.12 -0.55 8.37 7.75 3kfdA1 LEU 2 HA -0.05 0.01 0.38 -0.75 4.35 3.93 3kfdA1 LEU 2 HB2 -0.19 0.36 0.07 -0.04 1.64 1.84 3kfdA1 LEU 2 HB3 -0.08 -0.15 0.26 -0.04 1.64 1.62 3kfdA1 LEU 2 HG -0.54 -0.08 -0.15 -0.04 1.64 0.83 3kfdA1 LEU 2 HD13 -0.34 0.01 -0.16 -0.04 0.93 0.40 3kfdA1 LEU 2 HD23 -0.15 -0.01 0.03 -0.04 0.89 0.72 3kfdA1 ASP 3 H -0.02 0.00 -0.02 -0.55 8.40 7.82 3kfdA1 ASP 3 HA -0.07 0.34 1.08 -0.75 4.63 5.23 3kfdA1 ASP 3 HB2 -0.07 -0.07 0.17 -0.04 2.71 2.70 3kfdA1 ASP 3 HB3 -0.05 0.11 -0.06 -0.04 2.70 2.66 3kfdA1 THR 4 H -0.20 0.48 0.30 -0.55 8.28 8.31 3kfdA1 THR 4 HA -0.70 0.08 0.45 -0.75 4.39 3.46 3kfdA1 THR 4 HB -1.26 0.01 0.06 -0.04 4.32 3.09 3kfdA1 THR 4 HG23 -0.48 0.09 0.12 -0.04 1.22 0.91 3kfdA1 ASN 5 H -0.10 0.08 -0.20 -0.55 8.53 7.76 3kfdA1 ASN 5 HA -0.02 0.11 0.36 -0.75 4.76 4.46 3kfdA1 ASN 5 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 3kfdA1 ASN 5 HB3 0.02 0.06 0.01 -0.04 2.79 2.83 3kfdA1 ASN 5 HD21 -0.03 0.03 0.01 -0.04 7.03 7.01 3kfdA1 ASN 5 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 3kfdA1 TYR 6 H 0.10 0.12 -0.33 -0.55 8.29 7.62 3kfdA1 TYR 6 HA 0.02 0.17 0.69 -0.75 4.56 4.69 3kfdA1 TYR 6 HB2 -0.00 0.00 0.05 -0.04 3.06 3.07 3kfdA1 TYR 6 HB3 -0.01 -0.07 0.18 -0.04 2.98 3.04 3kfdA1 TYR 6 HD2 0.06 0.00 -0.06 -0.04 7.15 7.11 3kfdA1 TYR 6 HE2 0.18 0.05 -0.09 -0.04 6.85 6.95 3kfdA1 CYS 7 H 0.15 0.54 0.14 -0.55 8.50 8.79 3kfdA1 CYS 7 HA -0.01 0.03 0.24 -0.75 4.58 4.09 3kfdA1 CYS 7 HB2 0.10 0.01 0.06 -0.04 2.97 3.10 3kfdA1 CYS 7 HB3 0.18 0.16 0.03 -0.04 2.97 3.30 3kfdA1 PHE 8 H 0.13 0.33 -0.11 -0.55 8.34 8.13 3kfdA1 PHE 8 HA -0.03 0.08 0.53 -0.75 4.62 4.44 3kfdA1 PHE 8 HB2 -0.01 0.27 0.09 -0.04 3.15 3.46 3kfdA1 PHE 8 HB3 -0.02 -0.06 0.02 -0.04 3.06 2.95 3kfdA1 PHE 8 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.07 3kfdA1 PHE 8 HE2 -0.00 0.08 -0.21 -0.04 7.38 7.21 3kfdA1 PHE 8 HZ 0.03 -0.00 -0.17 -0.04 7.32 7.13 3kfdA1 SER 9 H 0.02 0.12 -0.52 -0.55 8.46 7.54 3kfdA1 SER 9 HA 0.01 0.05 0.62 -0.75 4.49 4.41 3kfdA1 SER 9 HB2 -0.01 -0.12 0.11 -0.04 3.95 3.89 3kfdA1 SER 9 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 3kfdA1 SER 10 H -0.22 0.50 -0.01 -0.55 8.46 8.18 3kfdA1 SER 10 HA -0.11 0.15 0.88 -0.75 4.49 4.65 3kfdA1 SER 10 HB2 -0.21 -0.13 0.12 -0.04 3.95 3.68 3kfdA1 SER 10 HB3 -0.29 -0.05 -0.01 -0.04 3.93 3.54 3kfdA1 THR 11 H -0.08 0.15 0.11 -0.55 8.28 7.91 3kfdA1 THR 11 HA -0.04 0.25 0.88 -0.75 4.39 4.72 3kfdA1 THR 11 HB -0.04 0.11 -0.10 -0.04 4.32 4.26 3kfdA1 THR 11 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.15 3kfdA1 GLU 12 H -0.01 0.40 0.16 -0.55 8.60 8.60 3kfdA1 GLU 12 HA -0.04 0.05 0.43 -0.75 4.29 3.98 3kfdA1 GLU 12 HB2 -0.11 -0.12 0.15 -0.04 2.09 1.97 3kfdA1 GLU 12 HB3 -0.00 0.14 -0.19 -0.04 1.99 1.90 3kfdA1 GLU 12 HG2 0.15 0.00 -0.22 -0.04 2.34 2.23 3kfdA1 GLU 12 HG3 0.02 0.11 -0.40 -0.04 2.34 2.03 3kfdA1 LYS 13 H -0.10 0.09 0.15 -0.55 8.42 8.01 3kfdA1 LYS 13 HA -0.03 0.17 0.47 -0.75 4.32 4.17 3kfdA1 LYS 13 HB2 -0.09 -0.03 0.09 -0.04 1.87 1.80 3kfdA1 LYS 13 HB3 -0.05 0.01 0.07 -0.04 1.79 1.77 3kfdA1 LYS 13 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.38 3kfdA1 LYS 13 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.35 3kfdA1 LYS 13 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 3kfdA1 LYS 13 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 3kfdA1 LYS 13 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3kfdA1 LYS 13 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3kfdA1 ASN 14 H -0.22 -0.08 -0.11 -0.55 8.53 7.58 3kfdA1 ASN 14 HA -0.14 0.07 0.40 -0.75 4.76 4.34 3kfdA1 ASN 14 HB2 -0.95 -0.06 -0.01 -0.04 2.88 1.81 3kfdA1 ASN 14 HB3 -1.12 0.11 0.01 -0.04 2.79 1.75 3kfdA1 ASN 14 HD21 -0.57 -0.02 -0.03 -0.04 7.03 6.36 3kfdA1 ASN 14 HD22 -1.67 0.01 -0.03 -0.04 7.74 6.02 3kfdA1 CYS 15 H 0.20 0.58 0.04 -0.55 8.50 8.77 3kfdA1 CYS 15 HA 0.12 0.08 0.15 -0.75 4.58 4.18 3kfdA1 CYS 15 HB2 0.17 0.21 -0.10 -0.04 2.97 3.21 3kfdA1 CYS 15 HB3 0.41 -0.05 0.02 -0.04 2.97 3.32 3kfdA1 CYS 16 H 0.07 0.48 0.29 -0.55 8.50 8.79 3kfdA1 CYS 16 HA 0.14 -0.02 0.50 -0.75 4.58 4.44 3kfdA1 CYS 16 HB2 0.25 0.25 -0.44 -0.04 2.97 2.99 3kfdA1 CYS 16 HB3 0.12 0.05 -0.13 -0.04 2.97 2.98 3kfdA1 VAL 17 H 0.07 0.08 0.03 -0.55 8.24 7.87 3kfdA1 VAL 17 HA -0.03 0.15 0.56 -0.75 4.13 4.06 3kfdA1 VAL 17 HB -0.01 -0.05 -0.16 -0.04 2.12 1.87 3kfdA1 VAL 17 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 3kfdA1 VAL 17 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 3kfdA1 ARG 18 H -0.20 0.88 0.44 -0.55 8.46 9.02 3kfdA1 ARG 18 HA 0.06 0.18 0.81 -0.75 4.34 4.63 3kfdA1 ARG 18 HB2 -0.79 0.01 -0.03 -0.04 1.90 1.05 3kfdA1 ARG 18 HB3 -0.06 -0.07 0.11 -0.04 1.80 1.74 3kfdA1 ARG 18 HG2 -0.38 0.13 0.07 -0.04 1.67 1.45 3kfdA1 ARG 18 HG3 -0.42 -0.07 -0.05 -0.04 1.67 1.09 3kfdA1 ARG 18 HD2 -0.05 -0.07 -0.05 -0.04 3.22 3.00 3kfdA1 ARG 18 HD3 -0.02 0.04 -0.37 -0.04 3.22 2.82 3kfdA1 GLN 19 H 0.04 0.15 0.15 -0.55 8.47 8.26 3kfdA1 GLN 19 HA 0.12 0.06 0.58 -0.75 4.36 4.36 3kfdA1 GLN 19 HB2 -0.13 0.06 0.14 -0.04 2.15 2.18 3kfdA1 GLN 19 HB3 0.03 -0.00 -0.01 -0.04 2.02 1.99 3kfdA1 GLN 19 HG2 -0.07 0.00 0.00 -0.04 2.40 2.30 3kfdA1 GLN 19 HG3 0.04 -0.11 0.05 -0.04 2.39 2.32 3kfdA1 GLN 19 HE21 -0.49 0.04 -0.03 -0.04 6.97 6.45 3kfdA1 GLN 19 HE22 -0.17 -0.06 -0.02 -0.04 7.69 7.40 3kfdA1 LEU 20 H 0.17 0.07 0.10 -0.55 8.37 8.16 3kfdA1 LEU 20 HA 0.02 0.09 0.47 -0.75 4.35 4.18 3kfdA1 LEU 20 HB2 -0.05 0.19 -0.18 -0.04 1.64 1.56 3kfdA1 LEU 20 HB3 0.11 -0.09 -0.12 -0.04 1.64 1.51 3kfdA1 LEU 20 HG -0.21 -0.04 -0.27 -0.04 1.64 1.09 3kfdA1 LEU 20 HD13 -0.27 -0.01 0.01 -0.04 0.93 0.62 3kfdA1 LEU 20 HD23 -0.45 0.05 -0.12 -0.04 0.89 0.32 3kfdA1 TYR 21 H 0.06 0.14 0.12 -0.55 8.29 8.06 3kfdA1 TYR 21 HA -0.37 0.11 0.83 -0.75 4.56 4.38 3kfdA1 TYR 21 HB2 -0.30 -0.02 0.07 -0.04 3.06 2.77 3kfdA1 TYR 21 HB3 -0.18 0.01 0.07 -0.04 2.98 2.84 3kfdA1 TYR 21 HD2 -0.66 -0.02 -0.24 -0.04 7.15 6.19 3kfdA1 TYR 21 HE2 -0.21 -0.01 -0.22 -0.04 6.85 6.36 3kfdA1 ILE 22 H -1.45 0.56 0.33 -0.55 8.25 7.14 3kfdA1 ILE 22 HA -0.42 0.14 0.86 -0.75 4.18 4.01 3kfdA1 ILE 22 HB -0.86 0.02 0.11 -0.04 1.89 1.12 3kfdA1 ILE 22 HG12 -0.31 0.06 -0.07 -0.04 1.49 1.12 3kfdA1 ILE 22 HG13 -0.45 -0.02 -0.55 -0.04 1.21 0.16 3kfdA1 ILE 22 HG23 -0.37 -0.02 -0.26 -0.04 0.93 0.24 3kfdA1 ILE 22 HD13 -0.27 0.02 -0.06 -0.04 0.88 0.53 3kfdA1 ASP 23 H -0.25 0.20 0.13 -0.55 8.40 7.93 3kfdA1 ASP 23 HA -0.32 0.23 1.06 -0.75 4.63 4.85 3kfdA1 ASP 23 HB2 0.11 0.05 0.09 -0.04 2.71 2.91 3kfdA1 ASP 23 HB3 -0.04 -0.06 0.19 -0.04 2.70 2.75 3kfdA1 PHE 24 H -0.25 0.46 0.19 -0.55 8.34 8.20 3kfdA1 PHE 24 HA -0.16 0.02 0.28 -0.75 4.62 4.01 3kfdA1 PHE 24 HB2 -0.04 0.10 0.07 -0.04 3.15 3.24 3kfdA1 PHE 24 HB3 0.03 -0.03 -0.07 -0.04 3.06 2.95 3kfdA1 PHE 24 HD2 -0.06 0.06 -0.13 -0.04 7.28 7.10 3kfdA1 PHE 24 HE2 0.04 0.08 -0.13 -0.04 7.38 7.32 3kfdA1 PHE 24 HZ -0.34 0.03 -0.13 -0.04 7.32 6.84 3kfdA1 ARG 25 H 0.09 0.13 -0.05 -0.55 8.46 8.09 3kfdA1 ARG 25 HA 0.10 0.43 0.24 -0.75 4.34 4.36 3kfdA1 ARG 25 HB2 0.07 -0.02 0.15 -0.04 1.90 2.05 3kfdA1 ARG 25 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.76 3kfdA1 ARG 25 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.67 3kfdA1 ARG 25 HG3 0.08 0.14 0.07 -0.04 1.67 1.92 3kfdA1 ARG 25 HD2 0.04 -0.04 0.03 -0.04 3.22 3.22 3kfdA1 ARG 25 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 3kfdA1 LYS 26 H -0.01 0.00 -0.22 -0.55 8.42 7.64 3kfdA1 LYS 26 HA -0.01 0.17 0.45 -0.75 4.32 4.19 3kfdA1 LYS 26 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 3kfdA1 LYS 26 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.75 3kfdA1 LYS 26 HG2 -0.04 0.07 -0.41 -0.04 1.46 1.04 3kfdA1 LYS 26 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.41 3kfdA1 LYS 26 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3kfdA1 LYS 26 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.56 3kfdA1 LYS 26 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.88 3kfdA1 LYS 26 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 3kfdA1 ASP 27 H -0.09 0.44 0.04 -0.55 8.40 8.24 3kfdA1 ASP 27 HA -0.09 0.20 0.72 -0.75 4.63 4.71 3kfdA1 ASP 27 HB2 -0.19 0.05 0.12 -0.04 2.71 2.64 3kfdA1 ASP 27 HB3 -0.15 0.04 0.05 -0.04 2.70 2.60 3kfdA1 LEU 28 H -0.17 0.19 0.08 -0.55 8.37 7.93 3kfdA1 LEU 28 HA -0.31 0.20 0.85 -0.75 4.35 4.34 3kfdA1 LEU 28 HB2 -0.51 0.06 0.18 -0.04 1.64 1.33 3kfdA1 LEU 28 HB3 -1.37 -0.03 0.10 -0.04 1.64 0.30 3kfdA1 LEU 28 HG -0.31 -0.06 -0.12 -0.04 1.64 1.10 3kfdA1 LEU 28 HD13 -0.58 -0.00 -0.04 -0.04 0.93 0.27 3kfdA1 LEU 28 HD23 -0.32 0.04 -0.09 -0.04 0.89 0.48 3kfdA1 GLY 29 H -0.07 0.16 -0.18 -0.55 8.43 7.79 3kfdA1 GLY 29 HA2 0.04 0.22 0.32 -0.51 4.01 4.08 3kfdA1 GLY 29 HA3 0.04 0.07 0.53 -0.51 4.01 4.14 3kfdA1 TRP 30 H -0.02 0.06 -0.45 -0.55 7.97 7.02 3kfdA1 TRP 30 HA 0.18 0.03 0.35 -0.75 4.62 4.42 3kfdA1 TRP 30 HB2 -0.12 -0.02 -0.03 -0.04 3.23 3.02 3kfdA1 TRP 30 HB3 -0.43 -0.18 -0.00 -0.04 3.23 2.58 3kfdA1 TRP 30 HD1 0.22 0.03 -0.11 -0.04 7.22 7.31 3kfdA1 TRP 30 HE1 0.16 0.03 -0.01 -0.04 10.20 10.33 3kfdA1 TRP 30 HE3 -0.55 -0.06 -0.05 -0.04 7.59 6.89 3kfdA1 TRP 30 HZ2 0.14 0.02 -0.01 -0.04 7.44 7.55 3kfdA1 TRP 30 HZ3 0.00 0.02 -0.05 -0.04 7.13 7.06 3kfdA1 TRP 30 HH2 0.14 0.05 -0.03 -0.04 7.19 7.31 3kfdA1 LYS 31 H 0.37 0.06 0.21 -0.55 8.42 8.50 3kfdA1 LYS 31 HA 0.10 0.21 0.83 -0.75 4.32 4.71 3kfdA1 LYS 31 HB2 0.17 -0.03 0.02 -0.04 1.87 1.99 3kfdA1 LYS 31 HB3 0.11 -0.00 0.14 -0.04 1.79 2.00 3kfdA1 LYS 31 HG2 0.13 0.14 -0.26 -0.04 1.46 1.43 3kfdA1 LYS 31 HG3 0.18 0.04 -0.01 -0.04 1.46 1.63 3kfdA1 LYS 31 HD2 0.10 -0.05 0.01 -0.04 1.69 1.70 3kfdA1 LYS 31 HD3 0.08 -0.03 0.00 -0.04 1.68 1.70 3kfdA1 LYS 31 HE2 0.07 -0.05 0.00 -0.04 2.99 2.97 3kfdA1 LYS 31 HE3 0.09 0.11 0.01 -0.04 2.99 3.16 3kfdA1 TRP 32 H 0.01 -0.03 0.07 -0.55 7.97 7.47 3kfdA1 TRP 32 HA 0.05 0.20 0.51 -0.75 4.62 4.63 3kfdA1 TRP 32 HB2 -0.08 0.03 0.05 -0.04 3.23 3.19 3kfdA1 TRP 32 HB3 -0.07 0.01 0.06 -0.04 3.23 3.19 3kfdA1 TRP 32 HD1 -0.15 -0.11 0.10 -0.04 7.22 7.02 3kfdA1 TRP 32 HE1 -1.74 0.05 -0.00 -0.04 10.20 8.46 3kfdA1 TRP 32 HE3 -0.47 -0.03 -0.24 -0.04 7.59 6.82 3kfdA1 TRP 32 HZ2 -1.49 0.04 -0.05 -0.04 7.44 5.90 3kfdA1 TRP 32 HZ3 -0.94 -0.01 -0.13 -0.04 7.13 6.01 3kfdA1 TRP 32 HH2 -0.57 0.02 -0.08 -0.04 7.19 6.52 3kfdA1 ILE 33 H -0.86 -0.01 -0.18 -0.55 8.25 6.65 3kfdA1 ILE 33 HA -0.33 0.03 0.48 -0.75 4.18 3.60 3kfdA1 ILE 33 HB -0.73 -0.01 -0.04 -0.04 1.89 1.06 3kfdA1 ILE 33 HG12 -1.87 0.02 -0.10 -0.04 1.49 -0.50 3kfdA1 ILE 33 HG13 -2.73 -0.14 -0.05 -0.04 1.21 -1.76 3kfdA1 ILE 33 HG23 -0.37 0.00 -0.31 -0.04 0.93 0.21 3kfdA1 ILE 33 HD13 -1.58 0.02 -0.08 -0.04 0.88 -0.80 3kfdA1 HIS 34 H 0.14 0.32 0.44 -0.55 8.41 8.77 3kfdA1 HIS 34 HA 0.08 0.10 0.60 -0.75 4.63 4.65 3kfdA1 HIS 34 HB2 0.23 -0.10 0.16 -0.04 3.26 3.51 3kfdA1 HIS 34 HB3 0.05 0.19 0.12 -0.04 3.20 3.51 3kfdA1 HIS 34 HD2 0.19 0.02 0.02 -0.04 6.97 7.15 3kfdA1 HIS 34 HE1 0.15 -0.03 -0.03 -0.04 7.75 7.79 3kfdA1 GLU 35 H 0.06 0.34 0.21 -0.55 8.60 8.67 3kfdA1 GLU 35 HA 0.03 -0.01 0.60 -0.75 4.29 4.15 3kfdA1 GLU 35 HB2 0.10 -0.04 0.04 -0.04 2.09 2.15 3kfdA1 GLU 35 HB3 0.07 0.03 -0.01 -0.04 1.99 2.03 3kfdA1 GLU 35 HG2 0.05 0.15 -0.38 -0.04 2.34 2.12 3kfdA1 GLU 35 HG3 0.13 -0.03 -0.07 -0.04 2.34 2.33 3kfdA1 PRO 36 HA 0.07 0.09 0.42 -0.51 4.44 4.50 3kfdA1 PRO 36 HB2 0.13 0.12 0.17 -0.04 2.28 2.66 3kfdA1 PRO 36 HB3 0.10 -0.00 0.19 -0.04 2.02 2.27 3kfdA1 PRO 36 HG2 0.14 0.08 0.13 -0.04 2.03 2.35 3kfdA1 PRO 36 HG3 0.10 0.03 0.08 -0.04 2.03 2.20 3kfdA1 PRO 36 HD2 0.25 0.02 0.23 -0.04 3.68 4.15 3kfdA1 PRO 36 HD3 0.08 0.32 0.40 -0.04 3.65 4.41 3kfdA1 LYS 37 H 0.07 0.15 0.16 -0.55 8.42 8.24 3kfdA1 LYS 37 HA 0.13 0.19 0.50 -0.75 4.32 4.38 3kfdA1 LYS 37 HB2 0.06 -0.06 0.11 -0.04 1.87 1.94 3kfdA1 LYS 37 HB3 0.03 0.08 0.14 -0.04 1.79 2.01 3kfdA1 LYS 37 HG2 0.06 -0.04 0.12 -0.04 1.46 1.57 3kfdA1 LYS 37 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 3kfdA1 LYS 37 HD2 -0.01 0.06 0.08 -0.04 1.69 1.78 3kfdA1 LYS 37 HD3 0.02 -0.05 0.14 -0.04 1.68 1.75 3kfdA1 LYS 37 HE2 0.03 -0.02 0.06 -0.04 2.99 3.03 3kfdA1 LYS 37 HE3 0.01 -0.01 0.04 -0.04 2.99 3.00 3kfdA1 GLY 38 H 0.08 0.20 -0.35 -0.55 8.43 7.82 3kfdA1 GLY 38 HA2 -0.76 0.02 0.47 -0.51 4.01 3.22 3kfdA1 GLY 38 HA3 -0.31 0.02 0.49 -0.51 4.01 3.69 3kfdA1 TYR 39 H -0.85 0.61 0.37 -0.55 8.29 7.87 3kfdA1 TYR 39 HA -0.12 0.07 0.60 -0.75 4.56 4.36 3kfdA1 TYR 39 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 3kfdA1 TYR 39 HB3 -0.08 0.08 -0.33 -0.04 2.98 2.61 3kfdA1 TYR 39 HD2 -0.42 -0.00 -0.15 -0.04 7.15 6.53 3kfdA1 TYR 39 HE2 -0.07 0.05 -0.20 -0.04 6.85 6.60 3kfdA1 HIS 40 H 0.17 0.20 0.16 -0.55 8.41 8.40 3kfdA1 HIS 40 HA -0.20 0.06 0.90 -0.75 4.63 4.64 3kfdA1 HIS 40 HB2 0.09 0.03 0.18 -0.04 3.26 3.52 3kfdA1 HIS 40 HB3 0.06 0.02 -0.02 -0.04 3.20 3.22 3kfdA1 HIS 40 HD2 0.07 -0.08 -0.08 -0.04 6.97 6.84 3kfdA1 HIS 40 HE1 0.05 0.02 -0.04 -0.04 7.75 7.75 3kfdA1 ALA 41 H -0.25 0.50 0.37 -0.55 8.40 8.47 3kfdA1 ALA 41 HA 0.05 0.13 0.90 -0.75 4.34 4.67 3kfdA1 ALA 41 HB3 -0.35 0.03 0.08 -0.04 1.41 1.13 3kfdA1 ASN 42 H 0.07 0.04 0.25 -0.55 8.53 8.34 3kfdA1 ASN 42 HA 0.28 -0.03 0.38 -0.75 4.76 4.64 3kfdA1 ASN 42 HB2 0.16 0.14 0.27 -0.04 2.88 3.41 3kfdA1 ASN 42 HB3 0.24 0.09 0.20 -0.04 2.79 3.27 3kfdA1 ASN 42 HD21 0.23 -0.09 -0.09 -0.04 7.03 7.04 3kfdA1 ASN 42 HD22 0.10 0.25 -0.00 -0.04 7.74 8.04 3kfdA1 PHE 43 H 0.21 0.42 0.23 -0.55 8.34 8.66 3kfdA1 PHE 43 HA 0.04 0.06 0.30 -0.75 4.62 4.27 3kfdA1 PHE 43 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 3kfdA1 PHE 43 HB3 0.01 0.22 -0.11 -0.04 3.06 3.14 3kfdA1 PHE 43 HD2 0.03 -0.03 -0.36 -0.04 7.28 6.88 3kfdA1 PHE 43 HE2 0.02 0.13 -0.12 -0.04 7.38 7.37 3kfdA1 PHE 43 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 3kfdA1 CYS 44 H 0.10 0.18 0.11 -0.55 8.50 8.34 3kfdA1 CYS 44 HA -0.13 0.20 0.71 -0.75 4.58 4.61 3kfdA1 CYS 44 HB2 0.03 0.15 -0.10 -0.04 2.97 3.01 3kfdA1 CYS 44 HB3 0.00 -0.03 -0.37 -0.04 2.97 2.53 3kfdA1 LEU 45 H -0.14 0.55 0.31 -0.55 8.37 8.55 3kfdA1 LEU 45 HA -0.02 0.06 0.68 -0.75 4.35 4.32 3kfdA1 LEU 45 HB2 -0.30 0.06 -0.31 -0.04 1.64 1.05 3kfdA1 LEU 45 HB3 -0.29 0.02 -0.04 -0.04 1.64 1.29 3kfdA1 LEU 45 HG 0.00 0.02 -0.10 -0.04 1.64 1.52 3kfdA1 LEU 45 HD13 0.09 -0.03 0.09 -0.04 0.93 1.04 3kfdA1 LEU 45 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 3kfdA1 GLY 46 H 0.02 0.06 0.08 -0.55 8.43 8.05 3kfdA1 GLY 46 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 3kfdA1 GLY 46 HA3 0.04 0.31 0.62 -0.51 4.01 4.46 3kfdA1 PRO 47 HA 0.05 0.05 0.39 -0.51 4.44 4.41 3kfdA1 PRO 47 HB2 0.00 0.02 -0.04 -0.04 2.28 2.21 3kfdA1 PRO 47 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3kfdA1 PRO 47 HG2 -0.06 -0.03 -0.05 -0.04 2.03 1.85 3kfdA1 PRO 47 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 3kfdA1 PRO 47 HD2 -0.01 0.51 0.29 -0.04 3.68 4.43 3kfdA1 PRO 47 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 3kfdA1 CYS 48 H 0.07 0.14 0.05 -0.55 8.50 8.21 3kfdA1 CYS 48 HA 0.26 0.22 0.90 -0.75 4.58 5.21 3kfdA1 CYS 48 HB2 0.09 0.07 0.12 -0.04 2.97 3.21 3kfdA1 CYS 48 HB3 0.13 -0.00 0.06 -0.04 2.97 3.11 3kfdA1 PRO 49 HA 0.09 0.04 0.40 -0.51 4.44 4.46 3kfdA1 PRO 49 HB2 0.05 0.12 -0.06 -0.04 2.28 2.35 3kfdA1 PRO 49 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 3kfdA1 PRO 49 HG2 0.03 0.03 -0.07 -0.04 2.03 1.98 3kfdA1 PRO 49 HG3 -0.25 0.02 -0.03 -0.04 2.03 1.72 3kfdA1 PRO 49 HD2 0.04 0.26 -0.06 -0.04 3.68 3.88 3kfdA1 PRO 49 HD3 -0.04 0.05 -0.21 -0.04 3.65 3.41 3kfdA1 TYR 50 H 0.21 0.11 0.11 -0.55 8.29 8.17 3kfdA1 TYR 50 HA 0.06 0.01 0.37 -0.75 4.56 4.24 3kfdA1 TYR 50 HB2 0.04 0.05 0.03 -0.04 3.06 3.14 3kfdA1 TYR 50 HB3 0.05 0.02 0.08 -0.04 2.98 3.08 3kfdA1 TYR 50 HD2 0.03 -0.00 0.01 -0.04 7.15 7.14 3kfdA1 TYR 50 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 3kfdA1 ILE 51 H -0.30 0.10 0.14 -0.55 8.25 7.64 3kfdA1 ILE 51 HA -0.31 -0.04 0.29 -0.75 4.18 3.37 3kfdA1 ILE 51 HB -1.03 -0.06 -0.23 -0.04 1.89 0.52 3kfdA1 ILE 51 HG12 -0.20 0.01 0.03 -0.04 1.49 1.29 3kfdA1 ILE 51 HG13 -0.16 -0.01 0.14 -0.04 1.21 1.14 3kfdA1 ILE 51 HG23 -0.07 0.11 0.02 -0.04 0.93 0.95 3kfdA1 ILE 51 HD13 -0.29 -0.01 0.03 -0.04 0.88 0.58 3kfdA1 TRP 52 H 0.14 0.37 -0.39 -0.55 7.97 7.55 3kfdA1 TRP 52 HA -0.08 0.16 0.89 -0.75 4.62 4.84 3kfdA1 TRP 52 HB2 -0.03 0.01 -0.14 -0.04 3.23 3.02 3kfdA1 TRP 52 HB3 -0.02 0.11 0.02 -0.04 3.23 3.30 3kfdA1 TRP 52 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 3kfdA1 TRP 52 HE1 0.00 0.37 -0.17 -0.04 10.20 10.37 3kfdA1 TRP 52 HE3 -0.05 0.05 -0.00 -0.04 7.59 7.55 3kfdA1 TRP 52 HZ2 0.05 0.10 -0.13 -0.04 7.44 7.42 3kfdA1 TRP 52 HZ3 -0.05 -0.02 -0.03 -0.04 7.13 6.99 3kfdA1 TRP 52 HH2 -0.04 -0.03 -0.06 -0.04 7.19 7.01 3kfdA1 SER 53 H -0.34 0.22 -0.10 -0.55 8.46 7.69 3kfdA1 SER 53 HA -0.31 0.04 0.23 -0.75 4.49 3.70 3kfdA1 SER 53 HB2 -0.83 0.13 -0.20 -0.04 3.95 3.01 3kfdA1 SER 53 HB3 -0.37 -0.02 0.17 -0.04 3.93 3.67 3kfdA1 LEU 54 H -0.12 0.04 -0.25 -0.55 8.37 7.49 3kfdA1 LEU 54 HA -0.04 0.24 0.72 -0.75 4.35 4.52 3kfdA1 LEU 54 HB2 -0.04 -0.03 0.00 -0.04 1.64 1.53 3kfdA1 LEU 54 HB3 -0.00 -0.06 -0.20 -0.04 1.64 1.34 3kfdA1 LEU 54 HG -0.03 -0.14 -0.25 -0.04 1.64 1.18 3kfdA1 LEU 54 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.88 3kfdA1 LEU 54 HD23 0.05 0.11 -0.20 -0.04 0.89 0.80 3kfdA1 ASP 55 H -0.02 0.72 0.26 -0.55 8.40 8.82 3kfdA1 ASP 55 HA -0.04 0.04 0.22 -0.75 4.63 4.10 3kfdA1 ASP 55 HB2 -0.01 0.15 0.02 -0.04 2.71 2.83 3kfdA1 ASP 55 HB3 0.02 -0.24 0.18 -0.04 2.70 2.62 3kfdA1 THR 56 H 0.03 0.02 0.03 -0.55 8.28 7.81 3kfdA1 THR 56 HA 0.01 0.34 0.88 -0.75 4.39 4.87 3kfdA1 THR 56 HB 0.05 -0.12 0.21 -0.04 4.32 4.41 3kfdA1 THR 56 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 3kfdA1 GLN 57 H 0.04 0.21 0.17 -0.55 8.47 8.35 3kfdA1 GLN 57 HA 0.04 0.15 0.51 -0.75 4.36 4.31 3kfdA1 GLN 57 HB2 0.05 -0.00 0.19 -0.04 2.15 2.35 3kfdA1 GLN 57 HB3 0.05 0.04 -0.02 -0.04 2.02 2.06 3kfdA1 GLN 57 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 3kfdA1 GLN 57 HG3 0.02 0.04 0.07 -0.04 2.39 2.48 3kfdA1 GLN 57 HE21 0.02 0.02 0.01 -0.04 6.97 6.99 3kfdA1 GLN 57 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 3kfdA1 TYR 58 H 0.16 0.15 -0.01 -0.55 8.29 8.04 3kfdA1 TYR 58 HA 0.01 0.08 0.40 -0.75 4.56 4.29 3kfdA1 TYR 58 HB2 -0.00 0.04 0.09 -0.04 3.06 3.15 3kfdA1 TYR 58 HB3 0.00 -0.02 0.03 -0.04 2.98 2.95 3kfdA1 TYR 58 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.99 3kfdA1 TYR 58 HE2 -0.03 0.06 -0.06 -0.04 6.85 6.78 3kfdA1 SER 59 H 0.07 0.05 -0.74 -0.55 8.46 7.29 3kfdA1 SER 59 HA -0.10 0.12 0.39 -0.75 4.49 4.14 3kfdA1 SER 59 HB2 0.01 0.31 -0.10 -0.04 3.95 4.13 3kfdA1 SER 59 HB3 0.01 0.09 -0.01 -0.04 3.93 3.98 3kfdA1 LYS 60 H 0.02 0.36 -0.13 -0.55 8.42 8.11 3kfdA1 LYS 60 HA 0.14 0.03 0.58 -0.75 4.32 4.32 3kfdA1 LYS 60 HB2 0.10 0.06 0.13 -0.04 1.87 2.11 3kfdA1 LYS 60 HB3 0.29 -0.04 0.08 -0.04 1.79 2.08 3kfdA1 LYS 60 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 3kfdA1 LYS 60 HG3 0.04 0.06 0.11 -0.04 1.46 1.62 3kfdA1 LYS 60 HD2 0.07 -0.01 0.02 -0.04 1.69 1.72 3kfdA1 LYS 60 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.55 3kfdA1 LYS 60 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 3kfdA1 LYS 60 HE3 -0.02 0.17 -0.08 -0.04 2.99 3.02 3kfdA1 VAL 61 H -0.02 0.60 0.06 -0.55 8.24 8.34 3kfdA1 VAL 61 HA -0.04 0.03 0.40 -0.75 4.13 3.77 3kfdA1 VAL 61 HB -0.08 0.03 0.10 -0.04 2.12 2.12 3kfdA1 VAL 61 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 3kfdA1 VAL 61 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96 3kfdA1 LEU 62 H -0.27 0.44 -0.41 -0.55 8.37 7.58 3kfdA1 LEU 62 HA -0.18 0.05 0.44 -0.75 4.35 3.91 3kfdA1 LEU 62 HB2 -0.85 0.08 0.06 -0.04 1.64 0.89 3kfdA1 LEU 62 HB3 -0.29 0.07 0.03 -0.04 1.64 1.41 3kfdA1 LEU 62 HG -0.10 -0.05 -0.26 -0.04 1.64 1.19 3kfdA1 LEU 62 HD13 -0.18 -0.02 -0.07 -0.04 0.93 0.61 3kfdA1 LEU 62 HD23 -0.15 -0.00 -0.21 -0.04 0.89 0.49 3kfdA1 ALA 63 H -0.02 0.31 -0.21 -0.55 8.40 7.93 3kfdA1 ALA 63 HA 0.06 0.07 0.59 -0.75 4.34 4.31 3kfdA1 ALA 63 HB3 0.18 0.01 0.14 -0.04 1.41 1.69 3kfdA1 LEU 64 H -0.04 0.78 0.05 -0.55 8.37 8.61 3kfdA1 LEU 64 HA -0.29 -0.01 0.40 -0.75 4.35 3.69 3kfdA1 LEU 64 HB2 -0.16 0.08 0.15 -0.04 1.64 1.67 3kfdA1 LEU 64 HB3 -0.36 -0.01 -0.03 -0.04 1.64 1.20 3kfdA1 LEU 64 HG -0.36 0.07 0.05 -0.04 1.64 1.35 3kfdA1 LEU 64 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 3kfdA1 LEU 64 HD23 -0.97 -0.01 0.01 -0.04 0.89 -0.12 3kfdA1 TYR 65 H 0.02 0.53 -0.20 -0.55 8.29 8.08 3kfdA1 TYR 65 HA -0.13 -0.01 0.38 -0.75 4.56 4.04 3kfdA1 TYR 65 HB2 -0.08 -0.00 0.13 -0.04 3.06 3.07 3kfdA1 TYR 65 HB3 -0.08 0.12 0.19 -0.04 2.98 3.17 3kfdA1 TYR 65 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 3kfdA1 TYR 65 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.79 3kfdA1 ASN 66 H 0.20 0.57 -0.08 -0.55 8.53 8.68 3kfdA1 ASN 66 HA 0.12 0.06 0.36 -0.75 4.76 4.55 3kfdA1 ASN 66 HB2 0.13 0.27 0.29 -0.04 2.88 3.53 3kfdA1 ASN 66 HB3 0.08 0.07 0.21 -0.04 2.79 3.10 3kfdA1 ASN 66 HD21 0.05 -0.13 -0.05 -0.04 7.03 6.86 3kfdA1 ASN 66 HD22 0.06 0.06 -0.10 -0.04 7.74 7.71 3kfdA1 GLN 67 H 0.02 0.66 -0.26 -0.55 8.47 8.35 3kfdA1 GLN 67 HA 0.04 -0.07 0.36 -0.75 4.36 3.93 3kfdA1 GLN 67 HB2 0.03 -0.00 0.11 -0.04 2.15 2.25 3kfdA1 GLN 67 HB3 0.08 0.16 0.13 -0.04 2.02 2.34 3kfdA1 GLN 67 HG2 0.06 0.02 -0.00 -0.04 2.40 2.44 3kfdA1 GLN 67 HG3 0.05 -0.07 0.08 -0.04 2.39 2.41 3kfdA1 GLN 67 HE21 0.15 -0.01 0.00 -0.04 6.97 7.07 3kfdA1 GLN 67 HE22 0.09 -0.02 0.03 -0.04 7.69 7.75 3kfdA1 HIS 68 H 0.04 0.49 -0.28 -0.55 8.41 8.12 3kfdA1 HIS 68 HA -0.09 0.04 0.72 -0.75 4.63 4.54 3kfdA1 HIS 68 HB2 -0.20 0.11 0.14 -0.04 3.26 3.27 3kfdA1 HIS 68 HB3 -0.14 -0.09 0.08 -0.04 3.20 3.01 3kfdA1 HIS 68 HD2 -0.10 -0.06 -0.24 -0.04 6.97 6.52 3kfdA1 HIS 68 HE1 -0.06 -0.05 -0.02 -0.04 7.75 7.57 3kfdA1 ASN 69 H -0.12 0.35 -0.22 -0.55 8.53 7.99 3kfdA1 ASN 69 HA -0.10 0.14 0.81 -0.75 4.76 4.86 3kfdA1 ASN 69 HB2 -0.44 -0.03 0.06 -0.04 2.88 2.43 3kfdA1 ASN 69 HB3 -0.13 -0.03 0.05 -0.04 2.79 2.65 3kfdA1 ASN 69 HD21 -0.16 -0.06 -0.03 -0.04 7.03 6.73 3kfdA1 ASN 69 HD22 -0.11 -0.01 -0.01 -0.04 7.74 7.57 3kfdA1 PRO 70 HA 0.01 -0.02 0.36 -0.51 4.44 4.27 3kfdA1 PRO 70 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.26 3kfdA1 PRO 70 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.98 3kfdA1 PRO 70 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 3kfdA1 PRO 70 HG3 -0.02 0.12 0.03 -0.04 2.03 2.12 3kfdA1 PRO 70 HD2 -0.04 0.06 -0.02 -0.04 3.68 3.64 3kfdA1 PRO 70 HD3 -0.04 0.16 -0.69 -0.04 3.65 3.04 3kfdA1 GLY 71 H 0.02 0.04 0.18 -0.55 8.43 8.12 3kfdA1 GLY 71 HA2 0.03 -0.11 0.41 -0.51 4.01 3.83 3kfdA1 GLY 71 HA3 0.02 0.06 0.50 -0.51 4.01 4.08 3kfdA1 ALA 72 H 0.07 0.01 0.12 -0.55 8.40 8.05 3kfdA1 ALA 72 HA 0.07 0.25 0.84 -0.75 4.34 4.75 3kfdA1 ALA 72 HB3 0.20 0.08 0.08 -0.04 1.41 1.73 3kfdA1 SER 73 H 0.05 0.03 -0.11 -0.55 8.46 7.88 3kfdA1 SER 73 HA 0.04 -0.02 0.27 -0.75 4.49 4.02 3kfdA1 SER 73 HB2 0.03 -0.02 0.18 -0.04 3.95 4.10 3kfdA1 SER 73 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 3kfdA1 ALA 74 H 0.07 0.00 -0.44 -0.55 8.40 7.48 3kfdA1 ALA 74 HA 0.03 0.07 0.60 -0.75 4.34 4.29 3kfdA1 ALA 74 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 3kfdA1 ALA 75 H 0.03 0.32 0.10 -0.55 8.40 8.31 3kfdA1 ALA 75 HA 0.01 0.16 0.46 -0.75 4.34 4.21 3kfdA1 ALA 75 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 3kfdA1 PRO 76 HA 0.04 0.24 0.53 -0.51 4.44 4.73 3kfdA1 PRO 76 HB2 0.05 0.02 -0.06 -0.04 2.28 2.25 3kfdA1 PRO 76 HB3 0.03 -0.05 -0.12 -0.04 2.02 1.84 3kfdA1 PRO 76 HG2 0.04 0.10 0.06 -0.04 2.03 2.19 3kfdA1 PRO 76 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 3kfdA1 PRO 76 HD2 0.05 0.15 0.18 -0.04 3.68 4.02 3kfdA1 PRO 76 HD3 0.00 0.11 0.01 -0.04 3.65 3.73 3kfdA1 CYS 77 H 0.05 0.02 0.25 -0.55 8.50 8.28 3kfdA1 CYS 77 HA 0.05 0.20 0.86 -0.75 4.58 4.94 3kfdA1 CYS 77 HB2 0.05 0.08 0.02 -0.04 2.97 3.07 3kfdA1 CYS 77 HB3 0.05 -0.08 0.10 -0.04 2.97 3.00 3kfdA1 CYS 78 H 0.05 0.18 0.06 -0.55 8.50 8.26 3kfdA1 CYS 78 HA 0.05 0.12 0.50 -0.75 4.58 4.49 3kfdA1 CYS 78 HB2 0.07 0.27 0.01 -0.04 2.97 3.28 3kfdA1 CYS 78 HB3 0.04 -0.04 -0.00 -0.04 2.97 2.92 3kfdA1 VAL 79 H 0.03 0.57 0.37 -0.55 8.24 8.66 3kfdA1 VAL 79 HA 0.05 0.20 0.94 -0.75 4.13 4.56 3kfdA1 VAL 79 HB 0.04 0.05 0.11 -0.04 2.12 2.28 3kfdA1 VAL 79 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.74 3kfdA1 VAL 79 HG23 0.03 0.06 0.03 -0.04 0.95 1.02 3kfdA1 PRO 80 HA 0.02 0.12 0.55 -0.51 4.44 4.62 3kfdA1 PRO 80 HB2 0.04 0.02 -0.12 -0.04 2.28 2.17 3kfdA1 PRO 80 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 3kfdA1 PRO 80 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 3kfdA1 PRO 80 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 3kfdA1 PRO 80 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 3kfdA1 PRO 80 HD3 0.07 0.10 0.17 -0.04 3.65 3.95 3kfdA1 GLN 81 H 0.01 0.23 0.25 -0.55 8.47 8.41 3kfdA1 GLN 81 HA 0.00 0.15 0.76 -0.75 4.36 4.53 3kfdA1 GLN 81 HB2 -0.02 0.06 -0.38 -0.04 2.15 1.77 3kfdA1 GLN 81 HB3 -0.02 -0.01 -0.23 -0.04 2.02 1.71 3kfdA1 GLN 81 HG2 -0.02 -0.04 -0.35 -0.04 2.40 1.95 3kfdA1 GLN 81 HG3 -0.02 -0.03 -0.07 -0.04 2.39 2.23 3kfdA1 GLN 81 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 3kfdA1 GLN 81 HE22 -0.04 -0.06 -0.08 -0.04 7.69 7.47 3kfdA1 ALA 82 H -0.00 0.21 0.25 -0.55 8.40 8.31 3kfdA1 ALA 82 HA 0.01 0.23 0.99 -0.75 4.34 4.82 3kfdA1 ALA 82 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3kfdA1 LEU 83 H 0.02 0.24 0.17 -0.55 8.37 8.26 3kfdA1 LEU 83 HA 0.05 0.31 1.22 -0.75 4.35 5.17 3kfdA1 LEU 83 HB2 0.04 -0.06 0.09 -0.04 1.64 1.67 3kfdA1 LEU 83 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 3kfdA1 LEU 83 HG 0.04 -0.13 -0.33 -0.04 1.64 1.17 3kfdA1 LEU 83 HD13 0.06 0.04 -0.10 -0.04 0.93 0.88 3kfdA1 LEU 83 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 3kfdA1 GLU 84 H 0.06 0.76 0.33 -0.55 8.60 9.20 3kfdA1 GLU 84 HA 0.04 0.17 0.95 -0.75 4.29 4.70 3kfdA1 GLU 84 HB2 0.06 0.01 0.01 -0.04 2.09 2.14 3kfdA1 GLU 84 HB3 0.05 0.07 0.12 -0.04 1.99 2.19 3kfdA1 GLU 84 HG2 0.02 0.03 -0.10 -0.04 2.34 2.26 3kfdA1 GLU 84 HG3 0.03 -0.07 -0.26 -0.04 2.34 2.00 3kfdA1 PRO 85 HA 0.04 0.24 0.62 -0.51 4.44 4.83 3kfdA1 PRO 85 HB2 0.03 -0.06 -0.02 -0.04 2.28 2.18 3kfdA1 PRO 85 HB3 0.03 -0.03 0.00 -0.04 2.02 1.98 3kfdA1 PRO 85 HG2 0.04 0.06 -0.08 -0.04 2.03 2.00 3kfdA1 PRO 85 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 3kfdA1 PRO 85 HD2 0.04 0.11 0.21 -0.04 3.68 3.99 3kfdA1 PRO 85 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 3kfdA1 LEU 86 H 0.02 0.14 0.11 -0.55 8.37 8.09 3kfdA1 LEU 86 HA 0.02 0.16 0.58 -0.75 4.35 4.36 3kfdA1 LEU 86 HB2 -0.10 0.10 -0.14 -0.04 1.64 1.46 3kfdA1 LEU 86 HB3 -0.09 -0.05 0.08 -0.04 1.64 1.53 3kfdA1 LEU 86 HG -0.07 0.04 -0.33 -0.04 1.64 1.25 3kfdA1 LEU 86 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 3kfdA1 LEU 86 HD23 -0.71 -0.01 -0.11 -0.04 0.89 0.02 3kfdA1 PRO 87 HA 0.03 0.04 0.54 -0.51 4.44 4.54 3kfdA1 PRO 87 HB2 0.03 0.06 0.02 -0.04 2.28 2.34 3kfdA1 PRO 87 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 3kfdA1 PRO 87 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 3kfdA1 PRO 87 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 3kfdA1 PRO 87 HD2 0.04 0.16 0.15 -0.04 3.68 4.00 3kfdA1 PRO 87 HD3 0.03 0.08 0.03 -0.04 3.65 3.75 3kfdA1 ILE 88 H 0.03 0.58 0.50 -0.55 8.25 8.81 3kfdA1 ILE 88 HA 0.02 0.31 1.06 -0.75 4.18 4.81 3kfdA1 ILE 88 HB -0.08 -0.05 0.16 -0.04 1.89 1.88 3kfdA1 ILE 88 HG12 0.04 0.02 0.03 -0.04 1.49 1.54 3kfdA1 ILE 88 HG13 0.13 -0.07 -0.18 -0.04 1.21 1.06 3kfdA1 ILE 88 HG23 -0.09 0.06 -0.11 -0.04 0.93 0.75 3kfdA1 ILE 88 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 3kfdA1 VAL 89 H 0.03 0.52 0.32 -0.55 8.24 8.56 3kfdA1 VAL 89 HA -0.00 0.26 0.90 -0.75 4.13 4.53 3kfdA1 VAL 89 HB 0.05 -0.09 0.11 -0.04 2.12 2.15 3kfdA1 VAL 89 HG13 -0.19 -0.01 -0.23 -0.04 0.97 0.51 3kfdA1 VAL 89 HG23 0.00 0.00 -0.25 -0.04 0.95 0.67 3kfdA1 TYR 90 H -0.08 0.67 0.29 -0.55 8.29 8.62 3kfdA1 TYR 90 HA 0.05 0.08 1.01 -0.75 4.56 4.95 3kfdA1 TYR 90 HB2 0.29 0.23 0.10 -0.04 3.06 3.64 3kfdA1 TYR 90 HB3 0.13 -0.09 -0.10 -0.04 2.98 2.88 3kfdA1 TYR 90 HD2 0.13 0.04 -0.16 -0.04 7.15 7.13 3kfdA1 TYR 90 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.67 3kfdA1 TYR 91 H 0.32 0.28 0.17 -0.55 8.29 8.51 3kfdA1 TYR 91 HA -0.13 0.04 0.64 -0.75 4.56 4.36 3kfdA1 TYR 91 HB2 0.03 0.03 0.11 -0.04 3.06 3.18 3kfdA1 TYR 91 HB3 -0.03 0.07 -0.24 -0.04 2.98 2.74 3kfdA1 TYR 91 HD2 -0.14 -0.02 -0.28 -0.04 7.15 6.68 3kfdA1 TYR 91 HE2 -0.87 0.08 -0.03 -0.04 6.85 6.00 3kfdA1 VAL 92 H -0.06 0.33 -0.04 -0.55 8.24 7.92 3kfdA1 VAL 92 HA 0.07 0.18 0.87 -0.75 4.13 4.51 3kfdA1 VAL 92 HB -0.06 0.05 0.24 -0.04 2.12 2.31 3kfdA1 VAL 92 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 3kfdA1 VAL 92 HG23 -0.09 0.01 -0.09 -0.04 0.95 0.73 3kfdA1 GLY 93 H 0.07 0.25 -0.14 -0.55 8.43 8.06 3kfdA1 GLY 93 HA2 0.02 0.05 0.32 -0.51 4.01 3.88 3kfdA1 GLY 93 HA3 0.02 0.08 0.78 -0.51 4.01 4.38 3kfdA1 ARG 94 H 0.03 0.09 0.15 -0.55 8.46 8.18 3kfdA1 ARG 94 HA 0.01 0.24 0.90 -0.75 4.34 4.73 3kfdA1 ARG 94 HB2 0.01 -0.03 0.07 -0.04 1.90 1.90 3kfdA1 ARG 94 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 3kfdA1 ARG 94 HG2 -0.04 0.06 0.01 -0.04 1.67 1.66 3kfdA1 ARG 94 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.43 3kfdA1 ARG 94 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 3kfdA1 ARG 94 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 3kfdA1 LYS 95 H 0.03 0.05 0.07 -0.55 8.42 8.02 3kfdA1 LYS 95 HA 0.03 0.21 0.70 -0.75 4.32 4.50 3kfdA1 LYS 95 HB2 -0.02 -0.01 0.19 -0.04 1.87 1.99 3kfdA1 LYS 95 HB3 -0.04 0.07 -0.01 -0.04 1.79 1.77 3kfdA1 LYS 95 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 3kfdA1 LYS 95 HG3 0.00 -0.08 -0.04 -0.04 1.46 1.30 3kfdA1 LYS 95 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3kfdA1 LYS 95 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3kfdA1 LYS 95 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.94 3kfdA1 LYS 95 HE3 -0.01 0.02 0.07 -0.04 2.99 3.02 3kfdA1 PRO 96 HA -0.58 -0.02 0.31 -0.51 4.44 3.64 3kfdA1 PRO 96 HB2 -0.46 0.02 -0.13 -0.04 2.28 1.66 3kfdA1 PRO 96 HB3 -1.38 0.01 -0.05 -0.04 2.02 0.56 3kfdA1 PRO 96 HG2 -0.15 -0.00 0.11 -0.04 2.03 1.95 3kfdA1 PRO 96 HG3 -0.12 0.04 0.06 -0.04 2.03 1.96 3kfdA1 PRO 96 HD2 0.00 0.03 0.30 -0.04 3.68 3.97 3kfdA1 PRO 96 HD3 0.24 0.34 0.22 -0.04 3.65 4.41 3kfdA1 LYS 97 H -0.51 0.44 0.42 -0.55 8.42 8.22 3kfdA1 LYS 97 HA -0.22 0.08 0.78 -0.75 4.32 4.21 3kfdA1 LYS 97 HB2 -1.02 0.04 0.19 -0.04 1.87 1.04 3kfdA1 LYS 97 HB3 -0.40 -0.04 -0.05 -0.04 1.79 1.26 3kfdA1 LYS 97 HG2 -0.16 0.02 0.04 -0.04 1.46 1.31 3kfdA1 LYS 97 HG3 -0.24 0.04 0.06 -0.04 1.46 1.28 3kfdA1 LYS 97 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.51 3kfdA1 LYS 97 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.53 3kfdA1 LYS 97 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 3kfdA1 LYS 97 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 3kfdA1 VAL 98 H -0.11 0.21 0.17 -0.55 8.24 7.95 3kfdA1 VAL 98 HA -0.04 0.24 1.08 -0.75 4.13 4.65 3kfdA1 VAL 98 HB -0.04 -0.04 0.21 -0.04 2.12 2.20 3kfdA1 VAL 98 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3kfdA1 VAL 98 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.77 3kfdA1 GLU 99 H 0.07 0.39 0.20 -0.55 8.60 8.71 3kfdA1 GLU 99 HA 0.03 0.15 0.75 -0.75 4.29 4.46 3kfdA1 GLU 99 HB2 0.06 -0.04 0.10 -0.04 2.09 2.17 3kfdA1 GLU 99 HB3 0.05 0.05 -0.13 -0.04 1.99 1.93 3kfdA1 GLU 99 HG2 0.27 -0.02 -0.26 -0.04 2.34 2.29 3kfdA1 GLU 99 HG3 0.21 0.00 -0.25 -0.04 2.34 2.27 3kfdA1 GLN 100 H 0.04 0.17 0.15 -0.55 8.47 8.28 3kfdA1 GLN 100 HA 0.03 0.20 0.88 -0.75 4.36 4.72 3kfdA1 GLN 100 HB2 0.02 0.00 0.03 -0.04 2.15 2.17 3kfdA1 GLN 100 HB3 0.02 -0.04 -0.12 -0.04 2.02 1.84 3kfdA1 GLN 100 HG2 0.02 0.03 -0.27 -0.04 2.40 2.14 3kfdA1 GLN 100 HG3 0.02 0.02 -0.05 -0.04 2.39 2.34 3kfdA1 GLN 100 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 3kfdA1 GLN 100 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 3kfdA1 LEU 101 H 0.02 0.63 0.20 -0.55 8.37 8.67 3kfdA1 LEU 101 HA 0.03 0.10 0.81 -0.75 4.35 4.54 3kfdA1 LEU 101 HB2 -0.01 0.12 0.21 -0.04 1.64 1.92 3kfdA1 LEU 101 HB3 0.05 0.09 -0.05 -0.04 1.64 1.68 3kfdA1 LEU 101 HG 0.03 -0.04 -0.10 -0.04 1.64 1.49 3kfdA1 LEU 101 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 3kfdA1 LEU 101 HD23 0.07 0.00 -0.03 -0.04 0.89 0.90 3kfdA1 SER 102 H 0.03 0.16 0.10 -0.55 8.46 8.21 3kfdA1 SER 102 HA 0.03 -0.03 0.32 -0.75 4.49 4.06 3kfdA1 SER 102 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 3kfdA1 SER 102 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 3kfdA1 ASN 103 H 0.04 0.05 -0.14 -0.55 8.53 7.94 3kfdA1 ASN 103 HA 0.06 -0.01 0.13 -0.75 4.76 4.19 3kfdA1 ASN 103 HB2 0.06 0.11 -0.11 -0.04 2.88 2.90 3kfdA1 ASN 103 HB3 0.06 0.00 0.07 -0.04 2.79 2.88 3kfdA1 ASN 103 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.96 3kfdA1 ASN 103 HD22 0.04 0.03 -0.05 -0.04 7.74 7.71 3kfdA1 MET 104 H 0.08 0.63 0.18 -0.55 8.47 8.82 3kfdA1 MET 104 HA 0.16 0.16 0.77 -0.75 4.52 4.85 3kfdA1 MET 104 HB2 0.04 0.06 -0.26 -0.04 2.15 1.95 3kfdA1 MET 104 HB3 0.02 0.03 -0.21 -0.04 2.03 1.82 3kfdA1 MET 104 HG2 -0.17 -0.06 -0.10 -0.04 2.63 2.26 3kfdA1 MET 104 HG3 0.04 -0.03 -0.03 -0.04 2.56 2.50 3kfdA1 MET 104 HE3 0.44 -0.03 -0.06 -0.04 2.10 2.41 3kfdA1 ILE 105 H 0.12 0.37 0.25 -0.55 8.25 8.44 3kfdA1 ILE 105 HA 0.21 0.29 1.03 -0.75 4.18 4.96 3kfdA1 ILE 105 HB 0.12 -0.16 0.01 -0.04 1.89 1.82 3kfdA1 ILE 105 HG12 0.44 0.06 -0.19 -0.04 1.49 1.76 3kfdA1 ILE 105 HG13 0.16 -0.01 -0.17 -0.04 1.21 1.15 3kfdA1 ILE 105 HG23 0.15 0.03 0.11 -0.04 0.93 1.18 3kfdA1 ILE 105 HD13 0.17 -0.03 0.04 -0.04 0.88 1.02 3kfdA1 VAL 106 H 0.11 0.56 0.25 -0.55 8.24 8.61 3kfdA1 VAL 106 HA 0.06 0.18 1.19 -0.75 4.13 4.80 3kfdA1 VAL 106 HB 0.07 -0.02 -0.03 -0.04 2.12 2.10 3kfdA1 VAL 106 HG13 0.11 0.01 -0.06 -0.04 0.97 0.99 3kfdA1 VAL 106 HG23 0.03 -0.03 -0.31 -0.04 0.95 0.59 3kfdA1 ARG 107 H 0.01 0.96 0.45 -0.55 8.46 9.33 3kfdA1 ARG 107 HA -0.04 0.10 0.83 -0.75 4.34 4.48 3kfdA1 ARG 107 HB2 -0.00 0.06 0.11 -0.04 1.90 2.03 3kfdA1 ARG 107 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 3kfdA1 ARG 107 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 3kfdA1 ARG 107 HG3 -0.00 -0.00 -0.06 -0.04 1.67 1.57 3kfdA1 ARG 107 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 3kfdA1 ARG 107 HD3 -0.05 -0.07 0.15 -0.04 3.22 3.21 3kfdA1 SER 108 H -0.01 0.15 0.35 -0.55 8.46 8.41 3kfdA1 SER 108 HA -0.05 0.22 1.00 -0.75 4.49 4.91 3kfdA1 SER 108 HB2 -0.06 0.36 -0.06 -0.04 3.95 4.14 3kfdA1 SER 108 HB3 -0.05 -0.12 -0.20 -0.04 3.93 3.51 3kfdA1 CYS 109 H -0.04 0.60 0.30 -0.55 8.50 8.81 3kfdA1 CYS 109 HA -0.01 0.10 0.90 -0.75 4.58 4.82 3kfdA1 CYS 109 HB2 -0.00 0.01 -0.16 -0.04 2.97 2.78 3kfdA1 CYS 109 HB3 0.00 0.04 -0.12 -0.04 2.97 2.86 3kfdA1 LYS 110 H -0.01 0.62 0.23 -0.55 8.42 8.71 3kfdA1 LYS 110 HA -0.10 0.10 0.46 -0.75 4.32 4.03 3kfdA1 LYS 110 HB2 -0.06 -0.04 0.00 -0.04 1.87 1.74 3kfdA1 LYS 110 HB3 -0.07 0.16 -0.03 -0.04 1.79 1.81 3kfdA1 LYS 110 HG2 -0.02 -0.04 -0.19 -0.04 1.46 1.17 3kfdA1 LYS 110 HG3 -0.01 0.10 -0.31 -0.04 1.46 1.19 3kfdA1 LYS 110 HD2 0.00 -0.07 -0.30 -0.04 1.69 1.28 3kfdA1 LYS 110 HD3 -0.01 -0.07 -0.25 -0.04 1.68 1.31 3kfdA1 LYS 110 HE2 0.01 0.23 -0.05 -0.04 2.99 3.14 3kfdA1 LYS 110 HE3 0.01 -0.12 -0.07 -0.04 2.99 2.77 3kfdA1 CYS 111 H -0.07 0.61 0.28 -0.55 8.50 8.77 3kfdA1 CYS 111 HA 0.03 0.17 0.62 -0.75 4.58 4.65 3kfdA1 CYS 111 HB2 -0.01 0.15 0.08 -0.04 2.97 3.15 3kfdA1 CYS 111 HB3 0.05 -0.08 -0.08 -0.04 2.97 2.82 3kfdA1 SER 112 H 0.04 0.55 0.25 -0.55 8.46 8.76 3kfdA1 SER 112 HA 0.05 0.02 0.32 -0.75 4.49 4.13 3kfdA1 SER 112 HB2 0.07 -0.05 0.09 -0.04 3.95 4.01 3kfdA1 SER 112 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90