============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 2 0.840 6.842 -2.488 10.030 -99.200 -91.000 TYR 12 0.840 7.898 -2.569 -6.301 -99.200 -91.000 HIS 23 0.900 -7.197 3.633 -7.671 -99.200 -91.000 TYR 27 0.840 -10.956 6.499 3.060 -99.200 -91.000 HIS 47 0.900 -11.960 6.566 -5.272 -99.200 -91.000 TRP 76 1.040 1.836 4.959 -1.280 -99.200 -91.000 TRP6 76 1.020 0.171 6.193 -0.132 -99.200 -91.000 HIS 88 0.900 0.815 -1.272 7.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6dA17 PRO 1 HA -0.07 -0.10 0.14 -0.51 4.44 3.91 1s6dA17 PRO 1 HB2 -0.21 -0.07 -0.08 -0.04 2.28 1.88 1s6dA17 PRO 1 HB3 -0.15 -0.04 0.03 -0.04 2.02 1.81 1s6dA17 PRO 1 HG2 -0.08 0.07 -0.05 -0.04 2.03 1.93 1s6dA17 PRO 1 HG3 -0.07 -0.06 -0.11 -0.04 2.03 1.76 1s6dA17 PRO 1 HD2 -0.03 0.10 0.04 -0.04 3.68 3.75 1s6dA17 PRO 1 HD3 -0.03 0.01 -0.05 -0.04 3.65 3.54 1s6dA17 TYR 2 H -0.68 -0.12 0.06 -0.55 8.29 7.00 1s6dA17 TYR 2 HA -1.81 0.21 0.74 -0.75 4.56 2.95 1s6dA17 TYR 2 HB2 -0.23 0.04 -0.08 -0.04 3.06 2.75 1s6dA17 TYR 2 HB3 -0.36 0.09 -0.19 -0.04 2.98 2.48 1s6dA17 TYR 2 HD2 -0.07 0.07 -0.20 -0.04 7.15 6.90 1s6dA17 TYR 2 HE2 -0.03 0.06 -0.08 -0.04 6.85 6.76 1s6dA17 GLY 3 H -1.34 -0.09 0.02 -0.55 8.43 6.48 1s6dA17 GLY 3 HA2 -0.20 0.05 0.42 -0.51 4.01 3.77 1s6dA17 GLY 3 HA3 -0.04 0.15 0.41 -0.51 4.01 4.01 1s6dA17 ARG 4 H -0.45 -0.01 0.13 -0.55 8.46 7.57 1s6dA17 ARG 4 HA -0.24 0.10 0.63 -0.75 4.34 4.08 1s6dA17 ARG 4 HB2 -0.35 -0.09 0.17 -0.04 1.90 1.59 1s6dA17 ARG 4 HB3 -0.17 0.17 0.09 -0.04 1.80 1.84 1s6dA17 ARG 4 HG2 -0.09 0.03 0.13 -0.04 1.67 1.70 1s6dA17 ARG 4 HG3 -0.09 0.03 0.18 -0.04 1.67 1.75 1s6dA17 ARG 4 HD2 -0.18 -0.05 0.06 -0.04 3.22 3.01 1s6dA17 ARG 4 HD3 -0.07 0.04 0.05 -0.04 3.22 3.20 1s6dA17 GLY 5 H -0.08 0.02 0.14 -0.55 8.43 7.97 1s6dA17 GLY 5 HA2 -0.05 0.09 0.42 -0.51 4.01 3.96 1s6dA17 GLY 5 HA3 -0.05 0.02 0.37 -0.51 4.01 3.84 1s6dA17 ARG 6 H -0.06 0.05 0.15 -0.55 8.46 8.04 1s6dA17 ARG 6 HA -0.14 0.11 0.54 -0.75 4.34 4.09 1s6dA17 ARG 6 HB2 -0.13 0.02 0.14 -0.04 1.90 1.89 1s6dA17 ARG 6 HB3 -0.12 0.06 0.12 -0.04 1.80 1.82 1s6dA17 ARG 6 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.53 1s6dA17 ARG 6 HG3 -0.05 0.03 -0.03 -0.04 1.67 1.57 1s6dA17 ARG 6 HD2 -0.05 0.05 0.08 -0.04 3.22 3.26 1s6dA17 ARG 6 HD3 -0.03 -0.04 0.07 -0.04 3.22 3.18 1s6dA17 THR 7 H -0.14 0.15 0.16 -0.55 8.28 7.91 1s6dA17 THR 7 HA -0.05 0.17 0.75 -0.75 4.39 4.51 1s6dA17 THR 7 HB -0.04 -0.14 0.17 -0.04 4.32 4.27 1s6dA17 THR 7 HG23 -0.07 0.04 -0.29 -0.04 1.22 0.86 1s6dA17 GLU 8 H -0.02 0.09 0.14 -0.55 8.60 8.27 1s6dA17 GLU 8 HA 0.00 0.15 0.58 -0.75 4.29 4.27 1s6dA17 GLU 8 HB2 0.01 0.06 0.13 -0.04 2.09 2.24 1s6dA17 GLU 8 HB3 0.01 -0.12 0.20 -0.04 1.99 2.05 1s6dA17 GLU 8 HG2 0.00 0.03 0.05 -0.04 2.34 2.37 1s6dA17 GLU 8 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1s6dA17 SER 9 H 0.03 0.11 0.12 -0.55 8.46 8.17 1s6dA17 SER 9 HA 0.13 0.14 0.62 -0.75 4.49 4.62 1s6dA17 SER 9 HB2 0.05 0.05 0.13 -0.04 3.95 4.14 1s6dA17 SER 9 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 1s6dA17 GLY 10 H 0.05 0.18 0.06 -0.55 8.43 8.17 1s6dA17 GLY 10 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 1s6dA17 GLY 10 HA3 0.03 0.21 0.77 -0.51 4.01 4.51 1s6dA17 CYS 11 H 0.04 0.34 -0.02 -0.55 8.50 8.32 1s6dA17 CYS 11 HA 0.03 0.13 0.40 -0.75 4.58 4.38 1s6dA17 CYS 11 HB2 0.06 -0.03 0.14 -0.04 2.97 3.09 1s6dA17 CYS 11 HB3 0.04 0.05 0.05 -0.04 2.97 3.07 1s6dA17 TYR 12 H 0.17 0.22 -0.07 -0.55 8.29 8.06 1s6dA17 TYR 12 HA 0.01 0.06 0.29 -0.75 4.56 4.17 1s6dA17 TYR 12 HB2 0.00 0.07 0.09 -0.04 3.06 3.18 1s6dA17 TYR 12 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 1s6dA17 TYR 12 HD2 0.02 -0.04 -0.10 -0.04 7.15 6.99 1s6dA17 TYR 12 HE2 0.04 0.09 -0.09 -0.04 6.85 6.84 1s6dA17 GLN 13 H 0.09 -0.03 -0.71 -0.55 8.47 7.27 1s6dA17 GLN 13 HA -0.17 0.07 0.28 -0.75 4.36 3.79 1s6dA17 GLN 13 HB2 0.03 -0.17 0.09 -0.04 2.15 2.06 1s6dA17 GLN 13 HB3 0.01 0.27 0.11 -0.04 2.02 2.37 1s6dA17 GLN 13 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.34 1s6dA17 GLN 13 HG3 -0.04 0.03 -0.09 -0.04 2.39 2.25 1s6dA17 GLN 13 HE21 -0.04 0.02 0.02 -0.04 6.97 6.92 1s6dA17 GLN 13 HE22 -0.00 0.02 0.00 -0.04 7.69 7.68 1s6dA17 GLN 14 H -0.02 0.53 0.00 -0.55 8.47 8.44 1s6dA17 GLN 14 HA -0.03 0.06 0.60 -0.75 4.36 4.24 1s6dA17 GLN 14 HB2 -0.01 0.00 0.09 -0.04 2.15 2.20 1s6dA17 GLN 14 HB3 -0.01 0.05 0.17 -0.04 2.02 2.19 1s6dA17 GLN 14 HG2 -0.00 0.17 -0.10 -0.04 2.40 2.43 1s6dA17 GLN 14 HG3 -0.01 -0.00 -0.26 -0.04 2.39 2.07 1s6dA17 GLN 14 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 1s6dA17 GLN 14 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.71 1s6dA17 MET 15 H -0.06 0.36 -0.43 -0.55 8.47 7.80 1s6dA17 MET 15 HA -0.01 0.08 0.41 -0.75 4.52 4.25 1s6dA17 MET 15 HB2 0.04 -0.06 -0.12 -0.04 2.15 1.97 1s6dA17 MET 15 HB3 -0.06 0.09 0.11 -0.04 2.03 2.13 1s6dA17 MET 15 HG2 0.03 -0.08 -0.16 -0.04 2.63 2.38 1s6dA17 MET 15 HG3 0.05 -0.02 -0.14 -0.04 2.56 2.40 1s6dA17 MET 15 HE3 0.19 -0.06 -0.20 -0.04 2.10 1.99 1s6dA17 GLU 16 H -0.29 0.68 0.05 -0.55 8.60 8.50 1s6dA17 GLU 16 HA -0.07 0.00 0.35 -0.75 4.29 3.82 1s6dA17 GLU 16 HB2 -0.15 -0.01 0.07 -0.04 2.09 1.96 1s6dA17 GLU 16 HB3 -0.54 0.02 0.09 -0.04 1.99 1.52 1s6dA17 GLU 16 HG2 -0.18 0.17 0.02 -0.04 2.34 2.31 1s6dA17 GLU 16 HG3 -0.11 -0.01 -0.28 -0.04 2.34 1.90 1s6dA17 GLU 17 H -0.09 0.20 -0.67 -0.55 8.60 7.49 1s6dA17 GLU 17 HA -0.03 0.06 0.47 -0.75 4.29 4.04 1s6dA17 GLU 17 HB2 -0.05 0.12 0.13 -0.04 2.09 2.25 1s6dA17 GLU 17 HB3 -0.03 0.10 0.02 -0.04 1.99 2.04 1s6dA17 GLU 17 HG2 -0.01 0.00 0.14 -0.04 2.34 2.42 1s6dA17 GLU 17 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1s6dA17 ALA 18 H -0.02 0.32 -0.57 -0.55 8.40 7.58 1s6dA17 ALA 18 HA 0.01 0.16 0.80 -0.75 4.34 4.56 1s6dA17 ALA 18 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1s6dA17 GLU 19 H 0.03 0.27 -0.38 -0.55 8.60 7.97 1s6dA17 GLU 19 HA 0.07 -0.05 0.29 -0.75 4.29 3.85 1s6dA17 GLU 19 HB2 0.12 -0.12 0.05 -0.04 2.09 2.10 1s6dA17 GLU 19 HB3 0.07 0.05 0.09 -0.04 1.99 2.16 1s6dA17 GLU 19 HG2 0.04 0.28 0.03 -0.04 2.34 2.65 1s6dA17 GLU 19 HG3 0.08 -0.05 -0.03 -0.04 2.34 2.30 1s6dA17 MET 20 H 0.07 0.05 0.30 -0.55 8.47 8.34 1s6dA17 MET 20 HA 0.07 0.18 0.77 -0.75 4.52 4.78 1s6dA17 MET 20 HB2 -0.01 -0.01 0.24 -0.04 2.15 2.33 1s6dA17 MET 20 HB3 0.01 0.27 0.12 -0.04 2.03 2.39 1s6dA17 MET 20 HG2 0.03 -0.26 0.15 -0.04 2.63 2.50 1s6dA17 MET 20 HG3 0.01 0.04 -0.08 -0.04 2.56 2.49 1s6dA17 MET 20 HE3 0.01 0.08 -0.05 -0.04 2.10 2.10 1s6dA17 LEU 21 H 0.07 0.08 0.12 -0.55 8.37 8.10 1s6dA17 LEU 21 HA 0.03 0.08 0.55 -0.75 4.35 4.25 1s6dA17 LEU 21 HB2 0.01 0.01 0.04 -0.04 1.64 1.67 1s6dA17 LEU 21 HB3 -0.09 0.10 0.10 -0.04 1.64 1.71 1s6dA17 LEU 21 HG -0.00 -0.04 -0.11 -0.04 1.64 1.44 1s6dA17 LEU 21 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1s6dA17 LEU 21 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.78 1s6dA17 ASN 22 H 0.21 0.09 -0.95 -0.55 8.53 7.33 1s6dA17 ASN 22 HA 0.45 0.23 0.50 -0.75 4.76 5.19 1s6dA17 ASN 22 HB2 0.19 0.06 -0.18 -0.04 2.88 2.91 1s6dA17 ASN 22 HB3 0.05 0.05 -0.15 -0.04 2.79 2.71 1s6dA17 ASN 22 HD21 0.15 -0.01 -0.00 -0.04 7.03 7.13 1s6dA17 ASN 22 HD22 0.15 0.03 -0.06 -0.04 7.74 7.82 1s6dA17 HIS 23 H 0.37 0.20 -0.17 -0.55 8.41 8.27 1s6dA17 HIS 23 HA 0.20 0.16 0.49 -0.75 4.63 4.72 1s6dA17 HIS 23 HB2 0.05 -0.03 0.11 -0.04 3.26 3.35 1s6dA17 HIS 23 HB3 0.10 0.01 -0.05 -0.04 3.20 3.22 1s6dA17 HIS 23 HD2 0.06 0.02 0.03 -0.04 6.97 7.03 1s6dA17 HIS 23 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74 1s6dA17 CYS 24 H 0.17 0.20 -0.00 -0.55 8.50 8.32 1s6dA17 CYS 24 HA 0.09 0.16 0.34 -0.75 4.58 4.43 1s6dA17 CYS 24 HB2 0.02 -0.02 0.12 -0.04 2.97 3.04 1s6dA17 CYS 24 HB3 -0.04 0.09 -0.03 -0.04 2.97 2.95 1s6dA17 GLY 25 H 0.16 0.02 -1.07 -0.55 8.43 6.99 1s6dA17 GLY 25 HA2 -0.06 0.03 0.39 -0.51 4.01 3.86 1s6dA17 GLY 25 HA3 0.22 0.19 0.20 -0.51 4.01 4.11 1s6dA17 MET 26 H 0.34 0.42 -0.03 -0.55 8.47 8.65 1s6dA17 MET 26 HA 0.20 0.03 0.32 -0.75 4.52 4.31 1s6dA17 MET 26 HB2 0.15 0.10 0.26 -0.04 2.15 2.62 1s6dA17 MET 26 HB3 0.16 -0.01 0.01 -0.04 2.03 2.15 1s6dA17 MET 26 HG2 0.03 -0.00 -0.00 -0.04 2.63 2.62 1s6dA17 MET 26 HG3 0.02 0.01 0.04 -0.04 2.56 2.59 1s6dA17 MET 26 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 1s6dA17 TYR 27 H 0.32 0.41 -0.37 -0.55 8.29 8.10 1s6dA17 TYR 27 HA 0.05 -0.02 0.35 -0.75 4.56 4.20 1s6dA17 TYR 27 HB2 0.12 0.02 0.10 -0.04 3.06 3.26 1s6dA17 TYR 27 HB3 0.08 0.22 0.12 -0.04 2.98 3.36 1s6dA17 TYR 27 HD2 0.06 0.03 -0.27 -0.04 7.15 6.93 1s6dA17 TYR 27 HE2 0.03 0.08 0.01 -0.04 6.85 6.93 1s6dA17 LEU 28 H 0.31 0.35 -0.18 -0.55 8.37 8.30 1s6dA17 LEU 28 HA 0.22 0.11 0.67 -0.75 4.35 4.60 1s6dA17 LEU 28 HB2 0.13 0.10 0.23 -0.04 1.64 2.06 1s6dA17 LEU 28 HB3 0.10 -0.11 0.11 -0.04 1.64 1.71 1s6dA17 LEU 28 HG 0.26 -0.02 0.02 -0.04 1.64 1.86 1s6dA17 LEU 28 HD13 -0.03 0.11 0.04 -0.04 0.93 1.00 1s6dA17 LEU 28 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1s6dA17 MET 29 H 0.28 0.75 -0.03 -0.55 8.47 8.92 1s6dA17 MET 29 HA 0.14 0.03 0.62 -0.75 4.52 4.55 1s6dA17 MET 29 HB2 0.52 0.09 0.00 -0.04 2.15 2.72 1s6dA17 MET 29 HB3 0.08 0.02 0.05 -0.04 2.03 2.14 1s6dA17 MET 29 HG2 0.25 -0.04 -0.03 -0.04 2.63 2.77 1s6dA17 MET 29 HG3 -0.10 -0.01 -0.01 -0.04 2.56 2.40 1s6dA17 MET 29 HE3 -0.09 -0.00 0.05 -0.04 2.10 2.02 1s6dA17 LYS 30 H 0.05 0.19 -0.79 -0.55 8.42 7.31 1s6dA17 LYS 30 HA -0.02 0.11 0.74 -0.75 4.32 4.40 1s6dA17 LYS 30 HB2 -0.07 0.12 0.22 -0.04 1.87 2.10 1s6dA17 LYS 30 HB3 -0.12 -0.08 0.02 -0.04 1.79 1.57 1s6dA17 LYS 30 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 1s6dA17 LYS 30 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.32 1s6dA17 LYS 30 HD2 -0.10 -0.06 -0.09 -0.04 1.69 1.40 1s6dA17 LYS 30 HD3 -0.12 -0.03 0.00 -0.04 1.68 1.50 1s6dA17 LYS 30 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.92 1s6dA17 LYS 30 HE3 -0.10 -0.05 -0.03 -0.04 2.99 2.78 1s6dA17 ASN 31 H -0.01 0.19 -0.16 -0.55 8.53 8.01 1s6dA17 ASN 31 HA -0.03 0.16 0.81 -0.75 4.76 4.95 1s6dA17 ASN 31 HB2 -0.07 -0.02 -0.00 -0.04 2.88 2.75 1s6dA17 ASN 31 HB3 -0.02 0.10 0.06 -0.04 2.79 2.89 1s6dA17 ASN 31 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 1s6dA17 ASN 31 HD22 -0.00 0.29 0.18 -0.04 7.74 8.17 1s6dA17 LEU 32 H 0.02 0.03 -0.29 -0.55 8.37 7.59 1s6dA17 LEU 32 HA 0.02 0.13 0.65 -0.75 4.35 4.41 1s6dA17 LEU 32 HB2 0.07 -0.02 0.23 -0.04 1.64 1.87 1s6dA17 LEU 32 HB3 0.05 -0.06 0.18 -0.04 1.64 1.78 1s6dA17 LEU 32 HG 0.07 0.18 0.11 -0.04 1.64 1.95 1s6dA17 LEU 32 HD13 0.15 -0.07 -0.09 -0.04 0.93 0.88 1s6dA17 LEU 32 HD23 0.05 -0.01 0.06 -0.04 0.89 0.95 1s6dA17 GLY 33 H 0.00 0.68 0.00 -0.55 8.43 8.57 1s6dA17 GLY 33 HA2 -0.00 0.12 0.83 -0.51 4.01 4.45 1s6dA17 GLY 33 HA3 -0.01 0.01 0.17 -0.51 4.01 3.68 1s6dA17 GLU 34 H -0.00 0.18 0.03 -0.55 8.60 8.26 1s6dA17 GLU 34 HA 0.00 0.20 0.65 -0.75 4.29 4.39 1s6dA17 GLU 34 HB2 0.00 -0.00 0.05 -0.04 2.09 2.09 1s6dA17 GLU 34 HB3 -0.00 -0.01 0.18 -0.04 1.99 2.12 1s6dA17 GLU 34 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1s6dA17 GLU 34 HG3 0.00 0.01 0.02 -0.04 2.34 2.34 1s6dA17 ARG 35 H -0.00 0.35 -0.43 -0.55 8.46 7.82 1s6dA17 ARG 35 HA -0.00 0.18 0.75 -0.75 4.34 4.51 1s6dA17 ARG 35 HB2 -0.01 -0.07 -0.19 -0.04 1.90 1.59 1s6dA17 ARG 35 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.70 1s6dA17 ARG 35 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 1s6dA17 ARG 35 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.64 1s6dA17 ARG 35 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1s6dA17 ARG 35 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1s6dA17 SER 36 H -0.01 0.10 0.12 -0.55 8.46 8.12 1s6dA17 SER 36 HA -0.01 0.17 0.92 -0.75 4.49 4.82 1s6dA17 SER 36 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.89 1s6dA17 SER 36 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 1s6dA17 GLN 37 H -0.00 0.16 0.11 -0.55 8.47 8.19 1s6dA17 GLN 37 HA -0.00 0.20 0.88 -0.75 4.36 4.68 1s6dA17 GLN 37 HB2 -0.00 -0.02 0.18 -0.04 2.15 2.26 1s6dA17 GLN 37 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 1s6dA17 GLN 37 HG2 0.00 0.04 -0.03 -0.04 2.40 2.37 1s6dA17 GLN 37 HG3 -0.00 -0.00 -0.23 -0.04 2.39 2.12 1s6dA17 GLN 37 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1s6dA17 GLN 37 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 1s6dA17 VAL 38 H -0.00 0.42 0.22 -0.55 8.24 8.32 1s6dA17 VAL 38 HA -0.00 0.08 0.55 -0.75 4.13 4.01 1s6dA17 VAL 38 HB -0.01 0.06 -0.28 -0.04 2.12 1.85 1s6dA17 VAL 38 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1s6dA17 VAL 38 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1s6dA17 SER 39 H -0.00 0.13 -0.00 -0.55 8.46 8.04 1s6dA17 SER 39 HA 0.00 0.26 0.81 -0.75 4.49 4.81 1s6dA17 SER 39 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 1s6dA17 SER 39 HB3 0.01 -0.04 0.21 -0.04 3.93 4.07 1s6dA17 PRO 40 HA 0.00 0.06 0.52 -0.51 4.44 4.51 1s6dA17 PRO 40 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.15 1s6dA17 PRO 40 HB3 -0.03 0.02 -0.00 -0.04 2.02 1.97 1s6dA17 PRO 40 HG2 -0.08 0.07 0.03 -0.04 2.03 2.01 1s6dA17 PRO 40 HG3 -0.05 0.03 -0.03 -0.04 2.03 1.95 1s6dA17 PRO 40 HD2 -0.02 0.19 0.00 -0.04 3.68 3.81 1s6dA17 PRO 40 HD3 -0.02 0.03 -0.37 -0.04 3.65 3.25 1s6dA17 ARG 41 H 0.02 0.32 0.24 -0.55 8.46 8.49 1s6dA17 ARG 41 HA 0.06 0.06 0.28 -0.75 4.34 3.98 1s6dA17 ARG 41 HB2 0.03 0.02 0.22 -0.04 1.90 2.13 1s6dA17 ARG 41 HB3 0.04 0.01 0.06 -0.04 1.80 1.87 1s6dA17 ARG 41 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 1s6dA17 ARG 41 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1s6dA17 ARG 41 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1s6dA17 ARG 41 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1s6dA17 MET 42 H 0.06 0.15 -0.03 -0.55 8.47 8.10 1s6dA17 MET 42 HA 0.23 0.13 0.77 -0.75 4.52 4.90 1s6dA17 MET 42 HB2 0.06 -0.01 0.01 -0.04 2.15 2.17 1s6dA17 MET 42 HB3 0.08 0.01 0.02 -0.04 2.03 2.11 1s6dA17 MET 42 HG2 0.08 0.29 -0.44 -0.04 2.63 2.52 1s6dA17 MET 42 HG3 0.05 -0.09 -0.28 -0.04 2.56 2.19 1s6dA17 MET 42 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.04 1s6dA17 ARG 43 H 0.19 0.15 0.13 -0.55 8.46 8.38 1s6dA17 ARG 43 HA 0.06 0.04 0.37 -0.75 4.34 4.05 1s6dA17 ARG 43 HB2 0.01 -0.03 -0.04 -0.04 1.90 1.80 1s6dA17 ARG 43 HB3 0.03 0.17 0.31 -0.04 1.80 2.27 1s6dA17 ARG 43 HG2 0.01 0.01 -0.37 -0.04 1.67 1.28 1s6dA17 ARG 43 HG3 0.01 -0.14 -0.46 -0.04 1.67 1.04 1s6dA17 ARG 43 HD2 -0.05 0.01 -0.15 -0.04 3.22 3.00 1s6dA17 ARG 43 HD3 -0.02 0.00 -0.25 -0.04 3.22 2.91 1s6dA17 GLU 44 H 0.02 0.03 0.08 -0.55 8.60 8.19 1s6dA17 GLU 44 HA -0.08 0.02 0.37 -0.75 4.29 3.85 1s6dA17 GLU 44 HB2 -0.77 0.03 0.15 -0.04 2.09 1.45 1s6dA17 GLU 44 HB3 -0.16 0.09 -0.01 -0.04 1.99 1.87 1s6dA17 GLU 44 HG2 -0.45 0.03 0.07 -0.04 2.34 1.95 1s6dA17 GLU 44 HG3 -0.20 -0.10 0.12 -0.04 2.34 2.12 1s6dA17 GLU 45 H -0.03 0.06 0.13 -0.55 8.60 8.22 1s6dA17 GLU 45 HA 0.06 0.11 0.31 -0.75 4.29 4.01 1s6dA17 GLU 45 HB2 -0.05 0.02 0.11 -0.04 2.09 2.14 1s6dA17 GLU 45 HB3 0.00 0.02 -0.13 -0.04 1.99 1.83 1s6dA17 GLU 45 HG2 0.05 0.02 0.12 -0.04 2.34 2.49 1s6dA17 GLU 45 HG3 0.00 0.04 0.04 -0.04 2.34 2.39 1s6dA17 ASP 46 H 0.14 0.13 0.10 -0.55 8.40 8.22 1s6dA17 ASP 46 HA 0.13 0.11 0.44 -0.75 4.63 4.55 1s6dA17 ASP 46 HB2 0.06 -0.05 0.14 -0.04 2.71 2.82 1s6dA17 ASP 46 HB3 0.07 0.06 0.11 -0.04 2.70 2.91 1s6dA17 HIS 47 H 0.26 0.60 0.11 -0.55 8.41 8.84 1s6dA17 HIS 47 HA 0.08 0.05 0.77 -0.75 4.63 4.77 1s6dA17 HIS 47 HB2 0.21 0.06 -0.16 -0.04 3.26 3.34 1s6dA17 HIS 47 HB3 0.20 -0.01 -0.05 -0.04 3.20 3.29 1s6dA17 HIS 47 HD2 0.21 -0.02 -0.07 -0.04 6.97 7.04 1s6dA17 HIS 47 HE1 0.07 -0.00 -0.05 -0.04 7.75 7.72 1s6dA17 LYS 48 H -0.01 0.03 -0.10 -0.55 8.42 7.78 1s6dA17 LYS 48 HA -0.04 0.14 0.63 -0.75 4.32 4.30 1s6dA17 LYS 48 HB2 -0.06 -0.01 -0.22 -0.04 1.87 1.53 1s6dA17 LYS 48 HB3 -0.08 0.05 0.04 -0.04 1.79 1.76 1s6dA17 LYS 48 HG2 -0.23 0.04 0.02 -0.04 1.46 1.26 1s6dA17 LYS 48 HG3 -0.21 -0.05 0.20 -0.04 1.46 1.35 1s6dA17 LYS 48 HD2 -1.00 0.05 0.11 -0.04 1.69 0.81 1s6dA17 LYS 48 HD3 -0.29 -0.07 -0.23 -0.04 1.68 1.05 1s6dA17 LYS 48 HE2 -0.36 -0.02 0.00 -0.04 2.99 2.58 1s6dA17 LYS 48 HE3 -1.31 0.06 0.03 -0.04 2.99 1.73 1s6dA17 GLN 49 H -0.04 0.23 0.10 -0.55 8.47 8.22 1s6dA17 GLN 49 HA -0.04 0.13 0.24 -0.75 4.36 3.94 1s6dA17 GLN 49 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.16 1s6dA17 GLN 49 HB3 -0.04 0.07 -0.07 -0.04 2.02 1.94 1s6dA17 GLN 49 HG2 -0.03 0.07 0.01 -0.04 2.40 2.41 1s6dA17 GLN 49 HG3 -0.03 0.01 0.03 -0.04 2.39 2.36 1s6dA17 GLN 49 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1s6dA17 GLN 49 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1s6dA17 LEU 50 H -0.09 -0.11 -0.61 -0.55 8.37 7.02 1s6dA17 LEU 50 HA -0.13 0.12 0.38 -0.75 4.35 3.96 1s6dA17 LEU 50 HB2 -0.18 -0.09 0.02 -0.04 1.64 1.35 1s6dA17 LEU 50 HB3 -0.38 0.09 0.02 -0.04 1.64 1.33 1s6dA17 LEU 50 HG -0.16 -0.08 -0.00 -0.04 1.64 1.35 1s6dA17 LEU 50 HD13 -0.45 -0.01 0.06 -0.04 0.93 0.50 1s6dA17 LEU 50 HD23 -0.23 0.03 0.01 -0.04 0.89 0.66 1s6dA17 CYS 51 H -0.05 0.25 -0.01 -0.55 8.50 8.14 1s6dA17 CYS 51 HA -0.02 0.11 0.60 -0.75 4.58 4.52 1s6dA17 CYS 51 HB2 0.01 -0.03 -0.01 -0.04 2.97 2.89 1s6dA17 CYS 51 HB3 0.03 -0.27 0.26 -0.04 2.97 2.95 1s6dA17 CYS 52 H -0.04 0.31 -0.24 -0.55 8.50 7.99 1s6dA17 CYS 52 HA -0.03 0.03 0.28 -0.75 4.58 4.11 1s6dA17 CYS 52 HB2 -0.04 -0.07 0.02 -0.04 2.97 2.84 1s6dA17 CYS 52 HB3 -0.03 0.07 0.08 -0.04 2.97 3.05 1s6dA17 MET 53 H -0.05 0.14 -1.11 -0.55 8.47 6.89 1s6dA17 MET 53 HA -0.04 0.09 0.52 -0.75 4.52 4.33 1s6dA17 MET 53 HB2 -0.07 0.04 0.23 -0.04 2.15 2.31 1s6dA17 MET 53 HB3 -0.07 -0.04 0.28 -0.04 2.03 2.16 1s6dA17 MET 53 HG2 -0.04 0.00 0.01 -0.04 2.63 2.57 1s6dA17 MET 53 HG3 -0.05 -0.05 -0.02 -0.04 2.56 2.39 1s6dA17 MET 53 HE3 -0.04 0.01 -0.21 -0.04 2.10 1.82 1s6dA17 GLN 54 H -0.05 0.41 0.20 -0.55 8.47 8.48 1s6dA17 GLN 54 HA -0.03 0.07 0.46 -0.75 4.36 4.11 1s6dA17 GLN 54 HB2 -0.03 0.01 0.20 -0.04 2.15 2.29 1s6dA17 GLN 54 HB3 -0.01 0.05 0.02 -0.04 2.02 2.03 1s6dA17 GLN 54 HG2 -0.01 0.06 0.03 -0.04 2.40 2.43 1s6dA17 GLN 54 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.37 1s6dA17 GLN 54 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 1s6dA17 GLN 54 HE22 -0.06 -0.03 -0.01 -0.04 7.69 7.55 1s6dA17 LEU 55 H -0.02 0.40 -0.32 -0.55 8.37 7.89 1s6dA17 LEU 55 HA -0.01 -0.04 0.32 -0.75 4.35 3.87 1s6dA17 LEU 55 HB2 -0.02 0.11 0.06 -0.04 1.64 1.75 1s6dA17 LEU 55 HB3 -0.01 0.04 -0.11 -0.04 1.64 1.52 1s6dA17 LEU 55 HG -0.01 -0.09 -0.04 -0.04 1.64 1.46 1s6dA17 LEU 55 HD13 -0.02 0.05 -0.31 -0.04 0.93 0.61 1s6dA17 LEU 55 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1s6dA17 LYS 56 H -0.02 0.36 -0.62 -0.55 8.42 7.59 1s6dA17 LYS 56 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1s6dA17 LYS 56 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 1s6dA17 LYS 56 HB3 -0.02 0.19 0.13 -0.04 1.79 2.06 1s6dA17 LYS 56 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.31 1s6dA17 LYS 56 HG3 -0.01 -0.00 0.12 -0.04 1.46 1.52 1s6dA17 LYS 56 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1s6dA17 LYS 56 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1s6dA17 LYS 56 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1s6dA17 LYS 56 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.98 1s6dA17 ASN 57 H -0.01 0.25 -0.32 -0.55 8.53 7.90 1s6dA17 ASN 57 HA -0.01 0.04 0.67 -0.75 4.76 4.70 1s6dA17 ASN 57 HB2 -0.01 0.07 0.21 -0.04 2.88 3.10 1s6dA17 ASN 57 HB3 -0.01 -0.07 -0.04 -0.04 2.79 2.63 1s6dA17 ASN 57 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1s6dA17 ASN 57 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.63 1s6dA17 LEU 58 H -0.01 0.25 -0.40 -0.55 8.37 7.67 1s6dA17 LEU 58 HA -0.00 0.02 0.57 -0.75 4.35 4.19 1s6dA17 LEU 58 HB2 -0.00 0.16 0.07 -0.04 1.64 1.83 1s6dA17 LEU 58 HB3 0.00 -0.06 -0.11 -0.04 1.64 1.44 1s6dA17 LEU 58 HG 0.00 0.09 -0.12 -0.04 1.64 1.57 1s6dA17 LEU 58 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1s6dA17 LEU 58 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.75 1s6dA17 ASP 59 H 0.00 0.02 0.09 -0.55 8.40 7.96 1s6dA17 ASP 59 HA -0.00 0.24 0.59 -0.75 4.63 4.70 1s6dA17 ASP 59 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 1s6dA17 ASP 59 HB3 0.00 -0.36 0.02 -0.04 2.70 2.33 1s6dA17 GLU 60 H -0.00 0.23 0.19 -0.55 8.60 8.47 1s6dA17 GLU 60 HA -0.00 0.23 0.34 -0.75 4.29 4.09 1s6dA17 GLU 60 HB2 -0.00 0.02 0.20 -0.04 2.09 2.27 1s6dA17 GLU 60 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 1s6dA17 GLU 60 HG2 -0.01 0.15 0.19 -0.04 2.34 2.63 1s6dA17 GLU 60 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 1s6dA17 LYS 61 H -0.00 0.02 -0.29 -0.55 8.42 7.60 1s6dA17 LYS 61 HA -0.01 0.17 0.40 -0.75 4.32 4.13 1s6dA17 LYS 61 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 1s6dA17 LYS 61 HB3 -0.00 -0.01 -0.11 -0.04 1.79 1.63 1s6dA17 LYS 61 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.46 1s6dA17 LYS 61 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.41 1s6dA17 LYS 61 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1s6dA17 LYS 61 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1s6dA17 LYS 61 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 1s6dA17 LYS 61 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 1s6dA17 CYS 62 H 0.00 0.08 -0.26 -0.55 8.50 7.77 1s6dA17 CYS 62 HA 0.01 -0.00 0.64 -0.75 4.58 4.47 1s6dA17 CYS 62 HB2 0.01 0.10 0.14 -0.04 2.97 3.17 1s6dA17 CYS 62 HB3 0.02 -0.11 0.12 -0.04 2.97 2.95 1s6dA17 MET 63 H -0.00 0.34 -0.62 -0.55 8.47 7.64 1s6dA17 MET 63 HA -0.00 -0.07 0.35 -0.75 4.52 4.04 1s6dA17 MET 63 HB2 -0.01 0.24 0.25 -0.04 2.15 2.59 1s6dA17 MET 63 HB3 -0.01 -0.10 -0.02 -0.04 2.03 1.86 1s6dA17 MET 63 HG2 -0.00 -0.17 -0.25 -0.04 2.63 2.16 1s6dA17 MET 63 HG3 -0.00 0.01 -0.66 -0.04 2.56 1.87 1s6dA17 MET 63 HE3 -0.01 0.06 0.07 -0.04 2.10 2.17 1s6dA17 CYS 64 H -0.01 0.10 -0.20 -0.55 8.50 7.85 1s6dA17 CYS 64 HA -0.02 0.05 0.35 -0.75 4.58 4.21 1s6dA17 CYS 64 HB2 -0.02 0.10 0.29 -0.04 2.97 3.31 1s6dA17 CYS 64 HB3 -0.01 0.08 -0.42 -0.04 2.97 2.57 1s6dA17 PRO 65 HA -0.06 0.15 0.49 -0.51 4.44 4.52 1s6dA17 PRO 65 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.20 1s6dA17 PRO 65 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 1s6dA17 PRO 65 HG2 -0.01 -0.10 0.16 -0.04 2.03 2.04 1s6dA17 PRO 65 HG3 -0.01 0.08 0.12 -0.04 2.03 2.17 1s6dA17 PRO 65 HD2 -0.01 -0.10 -0.31 -0.04 3.68 3.22 1s6dA17 PRO 65 HD3 -0.02 0.22 -0.01 -0.04 3.65 3.80 1s6dA17 ALA 66 H -0.00 0.31 -0.04 -0.55 8.40 8.12 1s6dA17 ALA 66 HA 0.04 0.04 0.50 -0.75 4.34 4.16 1s6dA17 ALA 66 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1s6dA17 ILE 67 H -0.01 0.06 -0.23 -0.55 8.25 7.52 1s6dA17 ILE 67 HA -0.01 -0.01 0.17 -0.75 4.18 3.57 1s6dA17 ILE 67 HB -0.03 0.21 -0.04 -0.04 1.89 1.98 1s6dA17 ILE 67 HG12 -0.01 -0.12 -0.03 -0.04 1.49 1.29 1s6dA17 ILE 67 HG13 -0.01 0.06 -0.17 -0.04 1.21 1.05 1s6dA17 ILE 67 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 1s6dA17 ILE 67 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 1s6dA17 MET 68 H -0.07 0.17 -0.70 -0.55 8.47 7.33 1s6dA17 MET 68 HA -0.10 0.12 0.26 -0.75 4.52 4.05 1s6dA17 MET 68 HB2 -0.10 0.14 0.10 -0.04 2.15 2.25 1s6dA17 MET 68 HB3 -0.15 0.08 -0.01 -0.04 2.03 1.91 1s6dA17 MET 68 HG2 -0.29 -0.40 0.01 -0.04 2.63 1.91 1s6dA17 MET 68 HG3 -0.16 0.07 -0.12 -0.04 2.56 2.31 1s6dA17 MET 68 HE3 -0.20 -0.04 0.05 -0.04 2.10 1.88 1s6dA17 MET 69 H -0.06 0.23 -0.01 -0.55 8.47 8.09 1s6dA17 MET 69 HA -0.10 0.08 0.27 -0.75 4.52 4.02 1s6dA17 MET 69 HB2 0.01 0.04 0.17 -0.04 2.15 2.33 1s6dA17 MET 69 HB3 -0.35 -0.07 0.03 -0.04 2.03 1.59 1s6dA17 MET 69 HG2 -0.16 0.11 0.09 -0.04 2.63 2.63 1s6dA17 MET 69 HG3 -0.33 -0.08 0.06 -0.04 2.56 2.18 1s6dA17 MET 69 HE3 -0.76 -0.02 0.04 -0.04 2.10 1.32 1s6dA17 MET 70 H 0.04 0.51 -0.69 -0.55 8.47 7.77 1s6dA17 MET 70 HA 0.17 -0.07 0.26 -0.75 4.52 4.12 1s6dA17 MET 70 HB2 0.04 -0.19 -0.10 -0.04 2.15 1.86 1s6dA17 MET 70 HB3 0.00 0.09 -0.06 -0.04 2.03 2.02 1s6dA17 MET 70 HG2 -0.22 0.15 -0.90 -0.04 2.63 1.62 1s6dA17 MET 70 HG3 -0.10 -0.18 -0.16 -0.04 2.56 2.08 1s6dA17 MET 70 HE3 -0.27 0.00 -0.00 -0.04 2.10 1.79 1s6dA17 LEU 71 H -0.02 0.64 -0.20 -0.55 8.37 8.23 1s6dA17 LEU 71 HA -0.18 0.07 0.83 -0.75 4.35 4.32 1s6dA17 LEU 71 HB2 -0.05 0.17 0.18 -0.04 1.64 1.90 1s6dA17 LEU 71 HB3 -0.08 -0.10 0.20 -0.04 1.64 1.61 1s6dA17 LEU 71 HG -0.27 0.06 -0.07 -0.04 1.64 1.32 1s6dA17 LEU 71 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 1s6dA17 LEU 71 HD23 -1.39 0.01 -0.03 -0.04 0.89 -0.56 1s6dA17 ASN 72 H 0.17 0.24 -0.51 -0.55 8.53 7.88 1s6dA17 ASN 72 HA 0.13 0.31 0.88 -0.75 4.76 5.32 1s6dA17 ASN 72 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.83 1s6dA17 ASN 72 HB3 -0.00 -0.11 0.14 -0.04 2.79 2.78 1s6dA17 ASN 72 HD21 0.06 0.01 0.15 -0.04 7.03 7.20 1s6dA17 ASN 72 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 1s6dA17 GLU 73 H 0.32 0.06 -0.13 -0.55 8.60 8.31 1s6dA17 GLU 73 HA 0.18 0.14 0.53 -0.75 4.29 4.38 1s6dA17 GLU 73 HB2 0.22 -0.04 -0.07 -0.04 2.09 2.16 1s6dA17 GLU 73 HB3 0.22 -0.01 0.11 -0.04 1.99 2.26 1s6dA17 GLU 73 HG2 0.33 0.21 0.10 -0.04 2.34 2.95 1s6dA17 GLU 73 HG3 0.46 0.25 0.01 -0.04 2.34 3.02 1s6dA17 PRO 74 HA 0.01 0.12 0.43 -0.51 4.44 4.49 1s6dA17 PRO 74 HB2 -0.02 0.03 0.22 -0.04 2.28 2.47 1s6dA17 PRO 74 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1s6dA17 PRO 74 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1s6dA17 PRO 74 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 1s6dA17 PRO 74 HD2 0.09 0.10 0.09 -0.04 3.68 3.92 1s6dA17 PRO 74 HD3 0.12 0.13 0.18 -0.04 3.65 4.04 1s6dA17 MET 75 H -0.04 0.54 -0.71 -0.55 8.47 7.71 1s6dA17 MET 75 HA -0.33 0.04 0.33 -0.75 4.52 3.81 1s6dA17 MET 75 HB2 -0.24 -0.03 -0.62 -0.04 2.15 1.23 1s6dA17 MET 75 HB3 -0.86 -0.00 0.01 -0.04 2.03 1.14 1s6dA17 MET 75 HG2 -0.25 0.14 0.21 -0.04 2.63 2.70 1s6dA17 MET 75 HG3 -0.28 -0.03 0.02 -0.04 2.56 2.23 1s6dA17 MET 75 HE3 -0.29 0.00 0.01 -0.04 2.10 1.78 1s6dA17 TRP 76 H 0.01 0.29 -0.12 -0.55 7.97 7.60 1s6dA17 TRP 76 HA 0.03 -0.05 0.50 -0.75 4.62 4.35 1s6dA17 TRP 76 HB2 0.04 -0.16 -0.34 -0.04 3.23 2.73 1s6dA17 TRP 76 HB3 0.05 0.16 0.05 -0.04 3.23 3.45 1s6dA17 TRP 76 HD1 0.05 -0.06 -0.11 -0.04 7.22 7.07 1s6dA17 TRP 76 HE1 0.04 -0.11 -0.04 -0.04 10.20 10.05 1s6dA17 TRP 76 HE3 0.04 -0.14 0.05 -0.04 7.59 7.49 1s6dA17 TRP 76 HZ2 0.04 -0.02 0.03 -0.04 7.44 7.44 1s6dA17 TRP 76 HZ3 0.03 -0.06 -0.08 -0.04 7.13 6.98 1s6dA17 TRP 76 HH2 0.04 0.07 -0.30 -0.04 7.19 6.96 1s6dA17 ILE 77 H 0.15 -0.06 -0.10 -0.55 8.25 7.69 1s6dA17 ILE 77 HA 0.12 0.37 0.89 -0.75 4.18 4.81 1s6dA17 ILE 77 HB 0.04 -0.12 0.12 -0.04 1.89 1.88 1s6dA17 ILE 77 HG12 0.03 -0.00 -0.05 -0.04 1.49 1.42 1s6dA17 ILE 77 HG13 0.07 0.20 -0.04 -0.04 1.21 1.39 1s6dA17 ILE 77 HG23 0.04 0.02 0.04 -0.04 0.93 0.99 1s6dA17 ILE 77 HD13 0.04 -0.05 -0.53 -0.04 0.88 0.30 1s6dA17 ARG 78 H 0.05 0.14 0.15 -0.55 8.46 8.25 1s6dA17 ARG 78 HA 0.07 0.19 0.46 -0.75 4.34 4.30 1s6dA17 ARG 78 HB2 0.04 0.07 0.04 -0.04 1.90 2.00 1s6dA17 ARG 78 HB3 0.04 0.06 0.12 -0.04 1.80 1.97 1s6dA17 ARG 78 HG2 0.03 -0.16 0.22 -0.04 1.67 1.72 1s6dA17 ARG 78 HG3 0.03 0.08 0.06 -0.04 1.67 1.79 1s6dA17 ARG 78 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 1s6dA17 ARG 78 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1s6dA17 MET 79 H 0.06 0.07 0.04 -0.55 8.47 8.09 1s6dA17 MET 79 HA 0.07 0.10 0.32 -0.75 4.52 4.26 1s6dA17 MET 79 HB2 0.11 0.09 -0.07 -0.04 2.15 2.25 1s6dA17 MET 79 HB3 0.03 0.10 0.11 -0.04 2.03 2.23 1s6dA17 MET 79 HG2 -0.00 0.03 0.07 -0.04 2.63 2.68 1s6dA17 MET 79 HG3 0.08 -0.36 -0.02 -0.04 2.56 2.22 1s6dA17 MET 79 HE3 -0.27 0.00 -0.09 -0.04 2.10 1.70 1s6dA17 ARG 80 H 0.23 -0.08 -0.66 -0.55 8.46 7.39 1s6dA17 ARG 80 HA 0.33 -0.01 0.26 -0.75 4.34 4.17 1s6dA17 ARG 80 HB2 0.45 -0.09 -0.05 -0.04 1.90 2.17 1s6dA17 ARG 80 HB3 0.21 0.39 -0.14 -0.04 1.80 2.22 1s6dA17 ARG 80 HG2 0.12 -0.01 -0.37 -0.04 1.67 1.37 1s6dA17 ARG 80 HG3 0.04 -0.11 -0.03 -0.04 1.67 1.53 1s6dA17 ARG 80 HD2 0.09 -0.02 0.04 -0.04 3.22 3.29 1s6dA17 ARG 80 HD3 0.17 0.30 0.05 -0.04 3.22 3.70 1s6dA17 ASP 81 H 0.11 0.67 -0.47 -0.55 8.40 8.16 1s6dA17 ASP 81 HA 0.07 -0.00 0.34 -0.75 4.63 4.28 1s6dA17 ASP 81 HB2 0.06 0.25 0.16 -0.04 2.71 3.14 1s6dA17 ASP 81 HB3 0.05 -0.05 0.09 -0.04 2.70 2.75 1s6dA17 GLN 82 H 0.07 0.28 -0.16 -0.55 8.47 8.11 1s6dA17 GLN 82 HA 0.02 0.04 0.27 -0.75 4.36 3.94 1s6dA17 GLN 82 HB2 0.06 0.06 0.17 -0.04 2.15 2.40 1s6dA17 GLN 82 HB3 0.04 0.04 -0.02 -0.04 2.02 2.05 1s6dA17 GLN 82 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 1s6dA17 GLN 82 HG3 0.02 0.00 -0.00 -0.04 2.39 2.37 1s6dA17 GLN 82 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 1s6dA17 GLN 82 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.65 1s6dA17 VAL 83 H 0.07 0.13 0.01 -0.55 8.24 7.90 1s6dA17 VAL 83 HA -0.04 -0.01 0.35 -0.75 4.13 3.67 1s6dA17 VAL 83 HB -0.03 -0.03 0.08 -0.04 2.12 2.11 1s6dA17 VAL 83 HG13 0.28 0.03 -0.01 -0.04 0.97 1.23 1s6dA17 VAL 83 HG23 -0.46 0.00 -0.16 -0.04 0.95 0.30 1s6dA17 MET 84 H -0.01 0.90 -0.48 -0.55 8.47 8.33 1s6dA17 MET 84 HA -0.05 -0.01 0.44 -0.75 4.52 4.15 1s6dA17 MET 84 HB2 0.07 0.22 -0.07 -0.04 2.15 2.33 1s6dA17 MET 84 HB3 0.06 -0.07 0.20 -0.04 2.03 2.18 1s6dA17 MET 84 HG2 0.47 -0.02 -0.05 -0.04 2.63 3.00 1s6dA17 MET 84 HG3 0.20 0.01 -0.10 -0.04 2.56 2.62 1s6dA17 MET 84 HE3 0.09 0.03 0.00 -0.04 2.10 2.19 1s6dA17 SER 85 H -0.07 0.46 0.12 -0.55 8.46 8.42 1s6dA17 SER 85 HA -0.15 -0.01 0.37 -0.75 4.49 3.95 1s6dA17 SER 85 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.08 1s6dA17 SER 85 HB3 -0.04 0.04 0.21 -0.04 3.93 4.10 1s6dA17 MET 86 H -0.51 0.82 -0.22 -0.55 8.47 8.01 1s6dA17 MET 86 HA -0.11 0.05 0.72 -0.75 4.52 4.42 1s6dA17 MET 86 HB2 -0.12 0.16 -0.04 -0.04 2.15 2.11 1s6dA17 MET 86 HB3 -0.08 -0.09 0.03 -0.04 2.03 1.85 1s6dA17 MET 86 HG2 -0.05 0.20 -0.42 -0.04 2.63 2.32 1s6dA17 MET 86 HG3 -0.01 -0.06 -0.11 -0.04 2.56 2.34 1s6dA17 MET 86 HE3 -0.00 0.01 0.04 -0.04 2.10 2.10 1s6dA17 ALA 87 H -0.37 0.96 0.46 -0.55 8.40 8.92 1s6dA17 ALA 87 HA -0.13 -0.03 0.49 -0.75 4.34 3.92 1s6dA17 ALA 87 HB3 -0.19 0.03 0.10 -0.04 1.41 1.31 1s6dA17 HIS 88 H -0.34 0.12 -0.37 -0.55 8.41 7.27 1s6dA17 HIS 88 HA -0.02 0.16 0.85 -0.75 4.63 4.87 1s6dA17 HIS 88 HB2 0.01 -0.04 -0.01 -0.04 3.26 3.19 1s6dA17 HIS 88 HB3 0.02 0.25 0.21 -0.04 3.20 3.63 1s6dA17 HIS 88 HD2 0.05 -0.07 -0.05 -0.04 6.97 6.86 1s6dA17 HIS 88 HE1 0.02 0.06 0.13 -0.04 7.75 7.91 1s6dA17 ASN 89 H -0.04 0.25 -0.16 -0.55 8.53 8.03 1s6dA17 ASN 89 HA 0.01 0.16 0.81 -0.75 4.76 4.99 1s6dA17 ASN 89 HB2 -0.03 0.10 0.07 -0.04 2.88 2.97 1s6dA17 ASN 89 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 1s6dA17 ASN 89 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 1s6dA17 ASN 89 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 1s6dA17 LEU 90 H -0.05 0.41 0.19 -0.55 8.37 8.38 1s6dA17 LEU 90 HA -0.06 0.08 0.50 -0.75 4.35 4.12 1s6dA17 LEU 90 HB2 -0.08 0.04 0.20 -0.04 1.64 1.76 1s6dA17 LEU 90 HB3 -0.08 -0.09 -0.04 -0.04 1.64 1.40 1s6dA17 LEU 90 HG -0.09 0.10 0.04 -0.04 1.64 1.65 1s6dA17 LEU 90 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1s6dA17 LEU 90 HD23 -0.14 -0.02 0.03 -0.04 0.89 0.73 1s6dA17 PRO 91 HA -0.02 0.13 0.44 -0.51 4.44 4.47 1s6dA17 PRO 91 HB2 -0.01 -0.07 -0.13 -0.04 2.28 2.03 1s6dA17 PRO 91 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 1s6dA17 PRO 91 HG2 0.01 0.09 -0.04 -0.04 2.03 2.06 1s6dA17 PRO 91 HG3 -0.01 0.14 0.08 -0.04 2.03 2.20 1s6dA17 PRO 91 HD2 -0.00 -0.07 -0.63 -0.04 3.68 2.94 1s6dA17 PRO 91 HD3 -0.04 0.10 0.06 -0.04 3.65 3.73 1s6dA17 ILE 92 H 0.00 0.30 -0.50 -0.55 8.25 7.50 1s6dA17 ILE 92 HA -0.00 -0.16 0.36 -0.75 4.18 3.62 1s6dA17 ILE 92 HB 0.01 0.05 0.13 -0.04 1.89 2.05 1s6dA17 ILE 92 HG12 0.01 -0.27 -0.72 -0.04 1.49 0.46 1s6dA17 ILE 92 HG13 0.03 0.26 0.00 -0.04 1.21 1.46 1s6dA17 ILE 92 HG23 0.01 0.00 -0.11 -0.04 0.93 0.78 1s6dA17 ILE 92 HD13 0.02 0.01 0.15 -0.04 0.88 1.02 1s6dA17 GLU 93 H -0.01 0.48 -0.38 -0.55 8.60 8.14 1s6dA17 GLU 93 HA -0.01 0.04 0.35 -0.75 4.29 3.91 1s6dA17 GLU 93 HB2 -0.03 0.22 0.17 -0.04 2.09 2.42 1s6dA17 GLU 93 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1s6dA17 GLU 93 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.29 1s6dA17 GLU 93 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 1s6dA17 CYS 94 H -0.02 0.10 -0.93 -0.55 8.50 7.10 1s6dA17 CYS 94 HA -0.02 0.14 0.78 -0.75 4.58 4.73 1s6dA17 CYS 94 HB2 -0.02 0.03 0.13 -0.04 2.97 3.06 1s6dA17 CYS 94 HB3 -0.02 -0.00 0.01 -0.04 2.97 2.92 1s6dA17 ASN 95 H -0.01 0.31 -0.16 -0.55 8.53 8.13 1s6dA17 ASN 95 HA -0.01 -0.01 0.34 -0.75 4.76 4.33 1s6dA17 ASN 95 HB2 -0.01 0.02 -0.37 -0.04 2.88 2.48 1s6dA17 ASN 95 HB3 -0.01 0.09 0.34 -0.04 2.79 3.17 1s6dA17 ASN 95 HD21 -0.01 0.03 0.23 -0.04 7.03 7.25 1s6dA17 ASN 95 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.70 1s6dA17 LEU 96 H -0.01 0.53 0.00 -0.55 8.37 8.34 1s6dA17 LEU 96 HA -0.01 0.18 0.61 -0.75 4.35 4.38 1s6dA17 LEU 96 HB2 -0.01 -0.18 -0.03 -0.04 1.64 1.38 1s6dA17 LEU 96 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1s6dA17 LEU 96 HG -0.02 0.10 -0.05 -0.04 1.64 1.63 1s6dA17 LEU 96 HD13 -0.02 -0.06 -0.07 -0.04 0.93 0.74 1s6dA17 LEU 96 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.64 1s6dA17 MET 97 H -0.00 -0.02 -0.32 -0.55 8.47 7.58 1s6dA17 MET 97 HA -0.01 0.46 0.95 -0.75 4.52 5.17 1s6dA17 MET 97 HB2 -0.01 -0.03 0.19 -0.04 2.15 2.26 1s6dA17 MET 97 HB3 -0.01 -0.09 -0.48 -0.04 2.03 1.42 1s6dA17 MET 97 HG2 0.00 -0.08 -0.13 -0.04 2.63 2.38 1s6dA17 MET 97 HG3 0.01 -0.08 -0.31 -0.04 2.56 2.14 1s6dA17 MET 97 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.01 1s6dA17 SER 98 H -0.00 0.06 -0.36 -0.55 8.46 7.61 1s6dA17 SER 98 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 1s6dA17 SER 98 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1s6dA17 SER 98 HB3 -0.00 0.07 0.14 -0.04 3.93 4.09 1s6dA17 GLN 99 H -0.00 0.05 -0.23 -0.55 8.47 7.74 1s6dA17 GLN 99 HA -0.00 0.17 0.40 -0.75 4.36 4.17 1s6dA17 GLN 99 HB2 0.00 -0.02 -0.40 -0.04 2.15 1.69 1s6dA17 GLN 99 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.04 1s6dA17 GLN 99 HG2 -0.00 0.09 0.05 -0.04 2.40 2.50 1s6dA17 GLN 99 HG3 0.00 0.06 0.10 -0.04 2.39 2.51 1s6dA17 GLN 99 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1s6dA17 GLN 99 HE22 0.00 -0.07 0.01 -0.04 7.69 7.59 1s6dA17 PRO 100 HA -0.01 0.07 0.56 -0.51 4.44 4.56 1s6dA17 PRO 100 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.19 1s6dA17 PRO 100 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1s6dA17 PRO 100 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.04 1s6dA17 PRO 100 HG3 -0.01 0.30 0.18 -0.04 2.03 2.45 1s6dA17 PRO 100 HD2 -0.01 0.20 -0.04 -0.04 3.68 3.79 1s6dA17 PRO 100 HD3 -0.00 -0.16 -0.56 -0.04 3.65 2.89 1s6dA17 CYS 101 H -0.01 0.10 0.01 -0.55 8.50 8.06 1s6dA17 CYS 101 HA -0.01 0.07 0.52 -0.75 4.58 4.40 1s6dA17 CYS 101 HB2 -0.02 0.11 -0.01 -0.04 2.97 3.02 1s6dA17 CYS 101 HB3 -0.02 -0.07 0.15 -0.04 2.97 3.00 1s6dA17 GLN 102 H -0.01 0.08 0.12 -0.55 8.47 8.12 1s6dA17 GLN 102 HA -0.00 0.27 0.80 -0.75 4.36 4.68 1s6dA17 GLN 102 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.11 1s6dA17 GLN 102 HB3 -0.00 -0.15 0.12 -0.04 2.02 1.95 1s6dA17 GLN 102 HG2 -0.00 0.22 -0.62 -0.04 2.40 1.95 1s6dA17 GLN 102 HG3 -0.00 -0.03 -0.09 -0.04 2.39 2.22 1s6dA17 GLN 102 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 1s6dA17 GLN 102 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 1s6dA17 MET 103 H -0.00 0.11 0.04 -0.55 8.47 8.07 1s6dA17 MET 103 HA -0.00 0.19 0.57 -0.75 4.52 4.53 1s6dA17 MET 103 HB2 0.01 0.05 -0.22 -0.04 2.15 1.94 1s6dA17 MET 103 HB3 0.01 0.01 0.04 -0.04 2.03 2.05 1s6dA17 MET 103 HG2 0.01 -0.02 0.08 -0.04 2.63 2.66 1s6dA17 MET 103 HG3 0.02 0.06 -0.03 -0.04 2.56 2.56 1s6dA17 MET 103 HE3 0.07 0.00 -0.03 -0.04 2.10 2.11