============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 17 0.900 1.629 -0.350 -9.046 -99.200 -91.000 TRP 25 1.040 -6.722 -2.085 2.738 -99.200 -91.000 TRP6 25 1.020 -5.707 -1.998 4.866 -99.200 -91.000 PHE 27 1.000 -5.079 7.952 2.691 -99.200 -91.000 HIS 29 0.900 -10.274 -1.009 4.296 -99.200 -91.000 HIS 32 0.900 -9.558 -3.127 12.586 -99.200 -91.000 TYR 34 0.840 -5.615 -3.711 13.513 -99.200 -91.000 TRP 57 1.040 4.003 1.669 3.073 -99.200 -91.000 TRP6 57 1.020 1.765 2.328 3.422 -99.200 -91.000 PHE 58 1.000 -1.247 -1.893 4.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2nA17 GLY 1 HA2 -0.00 -0.09 0.19 -0.51 4.01 3.59 1x2nA17 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.57 1x2nA17 SER 2 H -0.00 0.07 0.04 -0.55 8.46 8.03 1x2nA17 SER 2 HA -0.00 0.01 0.44 -0.75 4.49 4.19 1x2nA17 SER 2 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 1x2nA17 SER 2 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.01 1x2nA17 SER 3 H 0.00 0.12 0.28 -0.55 8.46 8.32 1x2nA17 SER 3 HA 0.00 -0.00 0.32 -0.75 4.49 4.05 1x2nA17 SER 3 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1x2nA17 SER 3 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 1x2nA17 GLY 4 H 0.00 0.09 0.17 -0.55 8.43 8.15 1x2nA17 GLY 4 HA2 0.00 0.16 0.91 -0.51 4.01 4.57 1x2nA17 GLY 4 HA3 0.00 0.00 0.33 -0.51 4.01 3.83 1x2nA17 SER 5 H 0.00 0.07 0.13 -0.55 8.46 8.12 1x2nA17 SER 5 HA 0.00 0.11 0.43 -0.75 4.49 4.28 1x2nA17 SER 5 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 1x2nA17 SER 5 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 1x2nA17 SER 6 H 0.00 0.18 0.19 -0.55 8.46 8.28 1x2nA17 SER 6 HA 0.00 0.20 0.91 -0.75 4.49 4.84 1x2nA17 SER 6 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 1x2nA17 SER 6 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 1x2nA17 GLY 7 H -0.00 0.24 0.01 -0.55 8.43 8.13 1x2nA17 GLY 7 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1x2nA17 GLY 7 HA3 -0.00 0.19 0.89 -0.51 4.01 4.57 1x2nA17 LYS 8 H -0.00 0.10 -0.23 -0.55 8.42 7.74 1x2nA17 LYS 8 HA -0.00 0.01 0.34 -0.75 4.32 3.91 1x2nA17 LYS 8 HB2 -0.00 -0.02 0.00 -0.04 1.87 1.81 1x2nA17 LYS 8 HB3 -0.00 0.04 -0.07 -0.04 1.79 1.72 1x2nA17 LYS 8 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1x2nA17 LYS 8 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.39 1x2nA17 LYS 8 HD2 -0.00 0.03 0.00 -0.04 1.69 1.67 1x2nA17 LYS 8 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1x2nA17 LYS 8 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1x2nA17 LYS 8 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x2nA17 ASN 9 H -0.00 0.16 0.23 -0.55 8.53 8.37 1x2nA17 ASN 9 HA -0.01 0.14 0.85 -0.75 4.76 4.99 1x2nA17 ASN 9 HB2 -0.02 -0.03 -0.01 -0.04 2.88 2.79 1x2nA17 ASN 9 HB3 -0.01 0.12 -0.04 -0.04 2.79 2.82 1x2nA17 ASN 9 HD21 -0.01 0.05 -0.02 -0.04 7.03 7.01 1x2nA17 ASN 9 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 1x2nA17 LYS 10 H -0.01 0.26 0.13 -0.55 8.42 8.25 1x2nA17 LYS 10 HA -0.01 0.11 0.61 -0.75 4.32 4.28 1x2nA17 LYS 10 HB2 -0.00 0.08 -0.26 -0.04 1.87 1.65 1x2nA17 LYS 10 HB3 -0.00 -0.04 -0.10 -0.04 1.79 1.61 1x2nA17 LYS 10 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.26 1x2nA17 LYS 10 HG3 -0.00 0.04 -0.17 -0.04 1.46 1.29 1x2nA17 LYS 10 HD2 -0.00 0.03 0.11 -0.04 1.69 1.79 1x2nA17 LYS 10 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1x2nA17 LYS 10 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1x2nA17 LYS 10 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1x2nA17 ARG 11 H -0.01 0.16 0.08 -0.55 8.46 8.15 1x2nA17 ARG 11 HA -0.01 0.09 0.59 -0.75 4.34 4.25 1x2nA17 ARG 11 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 1x2nA17 ARG 11 HB3 -0.00 -0.02 0.23 -0.04 1.80 1.96 1x2nA17 ARG 11 HG2 -0.00 0.07 -0.09 -0.04 1.67 1.60 1x2nA17 ARG 11 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1x2nA17 ARG 11 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1x2nA17 ARG 11 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.17 1x2nA17 GLY 12 H 0.01 0.22 0.23 -0.55 8.43 8.34 1x2nA17 GLY 12 HA2 0.01 0.17 0.73 -0.51 4.01 4.41 1x2nA17 GLY 12 HA3 0.02 -0.00 0.30 -0.51 4.01 3.82 1x2nA17 VAL 13 H 0.02 0.20 0.17 -0.55 8.24 8.08 1x2nA17 VAL 13 HA 0.04 0.18 0.84 -0.75 4.13 4.44 1x2nA17 VAL 13 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 1x2nA17 VAL 13 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 1x2nA17 VAL 13 HG23 0.02 0.02 -0.32 -0.04 0.95 0.62 1x2nA17 LEU 14 H 0.05 0.25 0.15 -0.55 8.37 8.27 1x2nA17 LEU 14 HA -0.00 0.21 0.85 -0.75 4.35 4.66 1x2nA17 LEU 14 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.61 1x2nA17 LEU 14 HB3 -0.07 0.03 0.03 -0.04 1.64 1.58 1x2nA17 LEU 14 HG 0.08 -0.08 -0.53 -0.04 1.64 1.07 1x2nA17 LEU 14 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1x2nA17 LEU 14 HD23 -0.02 0.07 0.02 -0.04 0.89 0.92 1x2nA17 PRO 15 HA 0.01 0.12 0.49 -0.51 4.44 4.55 1x2nA17 PRO 15 HB2 0.04 -0.13 0.08 -0.04 2.28 2.23 1x2nA17 PRO 15 HB3 0.02 0.12 0.15 -0.04 2.02 2.26 1x2nA17 PRO 15 HG2 -0.03 -0.11 0.14 -0.04 2.03 1.98 1x2nA17 PRO 15 HG3 0.00 0.18 0.12 -0.04 2.03 2.29 1x2nA17 PRO 15 HD2 -0.05 0.11 0.25 -0.04 3.68 3.95 1x2nA17 PRO 15 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 1x2nA17 LYS 16 H 0.03 0.21 0.20 -0.55 8.42 8.30 1x2nA17 LYS 16 HA 0.02 0.12 0.38 -0.75 4.32 4.08 1x2nA17 LYS 16 HB2 0.03 0.05 0.17 -0.04 1.87 2.08 1x2nA17 LYS 16 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 1x2nA17 LYS 16 HG2 0.04 0.04 0.00 -0.04 1.46 1.50 1x2nA17 LYS 16 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.42 1x2nA17 LYS 16 HD2 0.06 0.03 -0.00 -0.04 1.69 1.73 1x2nA17 LYS 16 HD3 0.05 -0.02 0.04 -0.04 1.68 1.71 1x2nA17 LYS 16 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1x2nA17 LYS 16 HE3 0.05 0.04 0.00 -0.04 2.99 3.03 1x2nA17 HIS 17 H 0.09 0.07 -0.21 -0.55 8.41 7.82 1x2nA17 HIS 17 HA -0.03 0.08 0.37 -0.75 4.63 4.30 1x2nA17 HIS 17 HB2 -0.02 0.01 0.10 -0.04 3.26 3.30 1x2nA17 HIS 17 HB3 -0.04 -0.03 0.07 -0.04 3.20 3.16 1x2nA17 HIS 17 HD2 -0.04 0.00 -0.02 -0.04 6.97 6.86 1x2nA17 HIS 17 HE1 -0.03 -0.07 0.03 -0.04 7.75 7.64 1x2nA17 ALA 18 H -0.10 0.12 -0.30 -0.55 8.40 7.58 1x2nA17 ALA 18 HA -0.44 0.08 0.50 -0.75 4.34 3.73 1x2nA17 ALA 18 HB3 -0.24 0.08 0.07 -0.04 1.41 1.27 1x2nA17 THR 19 H -0.18 0.54 -0.09 -0.55 8.28 8.01 1x2nA17 THR 19 HA -0.63 0.00 0.30 -0.75 4.39 3.31 1x2nA17 THR 19 HB 0.10 -0.01 0.01 -0.04 4.32 4.38 1x2nA17 THR 19 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 1x2nA17 ASN 20 H -0.12 0.43 -0.56 -0.55 8.53 7.74 1x2nA17 ASN 20 HA 0.03 0.01 0.37 -0.75 4.76 4.42 1x2nA17 ASN 20 HB2 -0.03 0.23 0.17 -0.04 2.88 3.22 1x2nA17 ASN 20 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.71 1x2nA17 ASN 20 HD21 0.08 -0.03 -0.10 -0.04 7.03 6.94 1x2nA17 ASN 20 HD22 0.05 -0.08 -0.11 -0.04 7.74 7.57 1x2nA17 VAL 21 H -0.17 0.39 -0.08 -0.55 8.24 7.83 1x2nA17 VAL 21 HA 0.00 0.01 0.34 -0.75 4.13 3.73 1x2nA17 VAL 21 HB -0.25 0.06 0.12 -0.04 2.12 2.01 1x2nA17 VAL 21 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 1x2nA17 VAL 21 HG23 -0.16 0.01 0.01 -0.04 0.95 0.77 1x2nA17 MET 22 H -0.41 0.43 -0.15 -0.55 8.47 7.78 1x2nA17 MET 22 HA -0.07 -0.02 0.30 -0.75 4.52 3.97 1x2nA17 MET 22 HB2 -1.63 0.06 0.04 -0.04 2.15 0.58 1x2nA17 MET 22 HB3 -1.91 0.00 -0.07 -0.04 2.03 0.01 1x2nA17 MET 22 HG2 -0.87 -0.06 -0.03 -0.04 2.63 1.63 1x2nA17 MET 22 HG3 -0.88 0.15 -0.03 -0.04 2.56 1.76 1x2nA17 MET 22 HE3 -1.12 0.00 -0.21 -0.04 2.10 0.73 1x2nA17 ARG 23 H -0.22 0.58 -0.26 -0.55 8.46 8.01 1x2nA17 ARG 23 HA 0.13 -0.02 0.35 -0.75 4.34 4.05 1x2nA17 ARG 23 HB2 0.12 0.21 0.28 -0.04 1.90 2.47 1x2nA17 ARG 23 HB3 0.39 -0.06 -0.01 -0.04 1.80 2.08 1x2nA17 ARG 23 HG2 0.29 -0.05 0.02 -0.04 1.67 1.89 1x2nA17 ARG 23 HG3 0.35 0.01 0.06 -0.04 1.67 2.05 1x2nA17 ARG 23 HD2 0.17 -0.03 -0.15 -0.04 3.22 3.17 1x2nA17 ARG 23 HD3 0.28 -0.03 -0.04 -0.04 3.22 3.39 1x2nA17 SER 24 H 0.17 0.72 0.04 -0.55 8.46 8.84 1x2nA17 SER 24 HA 0.43 -0.03 0.34 -0.75 4.49 4.48 1x2nA17 SER 24 HB2 0.15 0.02 0.11 -0.04 3.95 4.19 1x2nA17 SER 24 HB3 0.16 0.04 0.12 -0.04 3.93 4.22 1x2nA17 TRP 25 H 0.33 0.68 -0.16 -0.55 7.97 8.27 1x2nA17 TRP 25 HA 0.07 -0.04 0.34 -0.75 4.62 4.23 1x2nA17 TRP 25 HB2 0.13 -0.04 0.06 -0.04 3.23 3.33 1x2nA17 TRP 25 HB3 0.22 0.14 0.12 -0.04 3.23 3.67 1x2nA17 TRP 25 HD1 0.25 -0.02 -0.02 -0.04 7.22 7.39 1x2nA17 TRP 25 HE1 -0.24 -0.06 -0.03 -0.04 10.20 9.83 1x2nA17 TRP 25 HE3 0.20 0.12 -0.11 -0.04 7.59 7.76 1x2nA17 TRP 25 HZ2 -0.38 0.08 -0.31 -0.04 7.44 6.78 1x2nA17 TRP 25 HZ3 -0.73 0.05 -0.16 -0.04 7.13 6.25 1x2nA17 TRP 25 HH2 -0.47 -0.05 -0.48 -0.04 7.19 6.14 1x2nA17 LEU 26 H 0.55 0.72 -0.07 -0.55 8.37 9.02 1x2nA17 LEU 26 HA -0.18 -0.03 0.24 -0.75 4.35 3.62 1x2nA17 LEU 26 HB2 0.59 0.05 0.10 -0.04 1.64 2.34 1x2nA17 LEU 26 HB3 -0.20 0.08 0.12 -0.04 1.64 1.60 1x2nA17 LEU 26 HG -0.02 0.01 -0.16 -0.04 1.64 1.43 1x2nA17 LEU 26 HD13 0.36 -0.02 -0.03 -0.04 0.93 1.19 1x2nA17 LEU 26 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1x2nA17 PHE 27 H -0.23 0.64 -0.14 -0.55 8.34 8.05 1x2nA17 PHE 27 HA -0.02 -0.01 0.37 -0.75 4.62 4.21 1x2nA17 PHE 27 HB2 -0.00 0.16 0.14 -0.04 3.15 3.41 1x2nA17 PHE 27 HB3 -0.02 -0.07 0.02 -0.04 3.06 2.95 1x2nA17 PHE 27 HD2 0.05 -0.03 -0.14 -0.04 7.28 7.12 1x2nA17 PHE 27 HE2 0.08 -0.04 -0.08 -0.04 7.38 7.30 1x2nA17 PHE 27 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.31 1x2nA17 GLN 28 H -0.09 0.61 -0.15 -0.55 8.47 8.29 1x2nA17 GLN 28 HA -0.18 -0.03 0.43 -0.75 4.36 3.82 1x2nA17 GLN 28 HB2 -0.75 0.18 0.17 -0.04 2.15 1.71 1x2nA17 GLN 28 HB3 -0.60 -0.10 0.05 -0.04 2.02 1.33 1x2nA17 GLN 28 HG2 -0.04 0.23 0.01 -0.04 2.40 2.56 1x2nA17 GLN 28 HG3 -0.10 -0.10 -0.02 -0.04 2.39 2.13 1x2nA17 GLN 28 HE21 -0.13 -0.01 0.05 -0.04 6.97 6.84 1x2nA17 GLN 28 HE22 -0.06 -0.03 0.03 -0.04 7.69 7.58 1x2nA17 HIS 29 H -0.54 0.51 -0.44 -0.55 8.41 7.39 1x2nA17 HIS 29 HA -0.21 0.10 0.85 -0.75 4.63 4.61 1x2nA17 HIS 29 HB2 -0.98 -0.01 -0.02 -0.04 3.26 2.21 1x2nA17 HIS 29 HB3 -0.41 0.00 0.09 -0.04 3.20 2.84 1x2nA17 HIS 29 HD2 -3.32 -0.00 -0.24 -0.04 6.97 3.37 1x2nA17 HIS 29 HE1 -0.08 -0.05 -0.05 -0.04 7.75 7.53 1x2nA17 ILE 30 H -0.10 0.38 -0.31 -0.55 8.25 7.68 1x2nA17 ILE 30 HA -0.03 0.04 0.29 -0.75 4.18 3.73 1x2nA17 ILE 30 HB 0.08 0.04 0.16 -0.04 1.89 2.13 1x2nA17 ILE 30 HG12 0.06 -0.05 -0.06 -0.04 1.49 1.40 1x2nA17 ILE 30 HG13 0.04 0.04 -0.20 -0.04 1.21 1.05 1x2nA17 ILE 30 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 1x2nA17 ILE 30 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.89 1x2nA17 GLY 31 H -0.00 0.06 -0.32 -0.55 8.43 7.62 1x2nA17 GLY 31 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1x2nA17 GLY 31 HA3 0.03 -0.05 0.24 -0.51 4.01 3.72 1x2nA17 HIS 32 H 0.07 0.11 -0.33 -0.55 8.41 7.71 1x2nA17 HIS 32 HA 0.06 0.21 0.83 -0.75 4.63 4.98 1x2nA17 HIS 32 HB2 -0.05 -0.00 -0.10 -0.04 3.26 3.07 1x2nA17 HIS 32 HB3 -0.03 -0.06 0.14 -0.04 3.20 3.20 1x2nA17 HIS 32 HD2 -0.29 0.09 -0.09 -0.04 6.97 6.64 1x2nA17 HIS 32 HE1 -0.20 -0.04 -0.02 -0.04 7.75 7.44 1x2nA17 PRO 33 HA -0.24 0.05 0.36 -0.51 4.44 4.10 1x2nA17 PRO 33 HB2 0.03 -0.08 0.16 -0.04 2.28 2.34 1x2nA17 PRO 33 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 1x2nA17 PRO 33 HG2 0.09 -0.06 0.09 -0.04 2.03 2.12 1x2nA17 PRO 33 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1x2nA17 PRO 33 HD2 0.25 0.05 0.07 -0.04 3.68 4.00 1x2nA17 PRO 33 HD3 0.07 0.53 -0.17 -0.04 3.65 4.04 1x2nA17 TYR 34 H -0.14 0.50 0.24 -0.55 8.29 8.34 1x2nA17 TYR 34 HA -0.07 0.17 0.82 -0.75 4.56 4.73 1x2nA17 TYR 34 HB2 -1.08 0.03 -0.01 -0.04 3.06 1.96 1x2nA17 TYR 34 HB3 -0.14 -0.03 -0.04 -0.04 2.98 2.73 1x2nA17 TYR 34 HD2 -0.18 -0.12 -0.54 -0.04 7.15 6.28 1x2nA17 TYR 34 HE2 0.12 -0.01 -0.06 -0.04 6.85 6.86 1x2nA17 PRO 35 HA -0.06 0.03 0.43 -0.51 4.44 4.32 1x2nA17 PRO 35 HB2 -0.32 -0.06 -0.14 -0.04 2.28 1.72 1x2nA17 PRO 35 HB3 -1.13 0.04 -0.01 -0.04 2.02 0.87 1x2nA17 PRO 35 HG2 -0.16 0.01 -0.00 -0.04 2.03 1.83 1x2nA17 PRO 35 HG3 -0.37 0.07 -0.02 -0.04 2.03 1.66 1x2nA17 PRO 35 HD2 -0.19 0.15 0.17 -0.04 3.68 3.76 1x2nA17 PRO 35 HD3 -0.31 0.18 -0.05 -0.04 3.65 3.43 1x2nA17 THR 36 H -0.05 0.07 0.21 -0.55 8.28 7.96 1x2nA17 THR 36 HA 0.01 0.30 0.83 -0.75 4.39 4.78 1x2nA17 THR 36 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1x2nA17 THR 36 HG23 0.05 0.09 -0.00 -0.04 1.22 1.31 1x2nA17 GLU 37 H 0.00 0.28 0.16 -0.55 8.60 8.49 1x2nA17 GLU 37 HA -0.02 0.10 0.30 -0.75 4.29 3.91 1x2nA17 GLU 37 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1x2nA17 GLU 37 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 1x2nA17 GLU 37 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1x2nA17 GLU 37 HG3 0.01 -0.01 0.14 -0.04 2.34 2.44 1x2nA17 ASP 38 H -0.01 -0.02 -0.70 -0.55 8.40 7.12 1x2nA17 ASP 38 HA -0.02 0.14 0.56 -0.75 4.63 4.56 1x2nA17 ASP 38 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 1x2nA17 ASP 38 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1x2nA17 GLU 39 H -0.04 0.08 0.09 -0.55 8.60 8.19 1x2nA17 GLU 39 HA -0.08 0.03 0.40 -0.75 4.29 3.89 1x2nA17 GLU 39 HB2 -0.20 -0.09 0.23 -0.04 2.09 1.98 1x2nA17 GLU 39 HB3 -0.42 0.07 0.03 -0.04 1.99 1.62 1x2nA17 GLU 39 HG2 0.05 0.07 0.08 -0.04 2.34 2.50 1x2nA17 GLU 39 HG3 0.02 -0.05 0.16 -0.04 2.34 2.43 1x2nA17 LYS 40 H -0.11 0.52 -0.35 -0.55 8.42 7.93 1x2nA17 LYS 40 HA -0.10 0.02 0.27 -0.75 4.32 3.75 1x2nA17 LYS 40 HB2 -0.05 0.13 -0.09 -0.04 1.87 1.82 1x2nA17 LYS 40 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.66 1x2nA17 LYS 40 HG2 -0.13 -0.07 -0.20 -0.04 1.46 1.01 1x2nA17 LYS 40 HG3 -0.07 0.03 -0.49 -0.04 1.46 0.89 1x2nA17 LYS 40 HD2 -0.03 0.00 -0.10 -0.04 1.69 1.52 1x2nA17 LYS 40 HD3 -0.03 0.01 -0.12 -0.04 1.68 1.51 1x2nA17 LYS 40 HE2 -0.06 0.08 -0.33 -0.04 2.99 2.64 1x2nA17 LYS 40 HE3 -0.02 -0.05 -0.17 -0.04 2.99 2.71 1x2nA17 LYS 41 H -0.05 0.29 -0.44 -0.55 8.42 7.66 1x2nA17 LYS 41 HA -0.04 0.04 0.54 -0.75 4.32 4.10 1x2nA17 LYS 41 HB2 -0.03 0.11 0.30 -0.04 1.87 2.21 1x2nA17 LYS 41 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.72 1x2nA17 LYS 41 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 1x2nA17 LYS 41 HG3 -0.03 0.07 0.08 -0.04 1.46 1.54 1x2nA17 LYS 41 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1x2nA17 LYS 41 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1x2nA17 LYS 41 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1x2nA17 LYS 41 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1x2nA17 GLN 42 H -0.04 0.70 0.13 -0.55 8.47 8.71 1x2nA17 GLN 42 HA -0.03 0.05 0.42 -0.75 4.36 4.05 1x2nA17 GLN 42 HB2 -0.03 -0.02 0.13 -0.04 2.15 2.19 1x2nA17 GLN 42 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 1x2nA17 GLN 42 HG2 -0.02 0.08 0.08 -0.04 2.40 2.50 1x2nA17 GLN 42 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.28 1x2nA17 GLN 42 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1x2nA17 GLN 42 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1x2nA17 ILE 43 H -0.09 0.67 0.01 -0.55 8.25 8.29 1x2nA17 ILE 43 HA -0.10 -0.02 0.35 -0.75 4.18 3.65 1x2nA17 ILE 43 HB -0.15 0.09 0.05 -0.04 1.89 1.84 1x2nA17 ILE 43 HG12 -0.15 -0.05 -0.02 -0.04 1.49 1.23 1x2nA17 ILE 43 HG13 -0.16 0.03 0.13 -0.04 1.21 1.17 1x2nA17 ILE 43 HG23 -0.22 -0.02 -0.19 -0.04 0.93 0.45 1x2nA17 ILE 43 HD13 -0.45 -0.03 -0.16 -0.04 0.88 0.21 1x2nA17 ALA 44 H -0.09 0.38 -0.42 -0.55 8.40 7.72 1x2nA17 ALA 44 HA -0.11 -0.16 0.30 -0.75 4.34 3.62 1x2nA17 ALA 44 HB3 -0.06 0.00 0.11 -0.04 1.41 1.43 1x2nA17 ALA 45 H -0.05 0.42 -0.54 -0.55 8.40 7.68 1x2nA17 ALA 45 HA -0.03 0.05 0.55 -0.75 4.34 4.17 1x2nA17 ALA 45 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1x2nA17 GLN 46 H -0.04 0.40 0.15 -0.55 8.47 8.43 1x2nA17 GLN 46 HA 0.03 0.01 0.37 -0.75 4.36 4.02 1x2nA17 GLN 46 HB2 -0.09 0.01 0.12 -0.04 2.15 2.15 1x2nA17 GLN 46 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1x2nA17 GLN 46 HG2 0.00 -0.02 0.07 -0.04 2.40 2.42 1x2nA17 GLN 46 HG3 -0.03 0.08 -0.00 -0.04 2.39 2.40 1x2nA17 GLN 46 HE21 0.04 0.02 0.03 -0.04 6.97 7.01 1x2nA17 GLN 46 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1x2nA17 THR 47 H -0.14 0.69 -0.30 -0.55 8.28 7.98 1x2nA17 THR 47 HA -0.42 0.08 0.63 -0.75 4.39 3.93 1x2nA17 THR 47 HB -0.30 -0.12 0.06 -0.04 4.32 3.91 1x2nA17 THR 47 HG23 -0.32 -0.01 0.01 -0.04 1.22 0.85 1x2nA17 ASN 48 H -0.07 0.13 -0.44 -0.55 8.53 7.60 1x2nA17 ASN 48 HA -0.03 0.04 0.49 -0.75 4.76 4.50 1x2nA17 ASN 48 HB2 0.02 0.01 -0.29 -0.04 2.88 2.58 1x2nA17 ASN 48 HB3 -0.01 0.01 0.31 -0.04 2.79 3.05 1x2nA17 ASN 48 HD21 0.00 0.14 0.08 -0.04 7.03 7.21 1x2nA17 ASN 48 HD22 -0.00 -0.08 0.05 -0.04 7.74 7.66 1x2nA17 LEU 49 H -0.09 0.32 0.09 -0.55 8.37 8.14 1x2nA17 LEU 49 HA -0.06 0.19 0.93 -0.75 4.35 4.65 1x2nA17 LEU 49 HB2 -0.14 -0.05 -0.10 -0.04 1.64 1.32 1x2nA17 LEU 49 HB3 -0.09 -0.14 0.05 -0.04 1.64 1.42 1x2nA17 LEU 49 HG -0.17 0.05 -0.42 -0.04 1.64 1.07 1x2nA17 LEU 49 HD13 -0.26 -0.02 -0.16 -0.04 0.93 0.44 1x2nA17 LEU 49 HD23 -0.09 0.03 -0.11 -0.04 0.89 0.68 1x2nA17 THR 50 H -0.04 0.11 0.19 -0.55 8.28 7.99 1x2nA17 THR 50 HA -0.03 0.25 0.69 -0.75 4.39 4.54 1x2nA17 THR 50 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1x2nA17 THR 50 HG23 -0.02 0.06 0.02 -0.04 1.22 1.25 1x2nA17 LEU 51 H -0.03 0.25 0.16 -0.55 8.37 8.21 1x2nA17 LEU 51 HA -0.03 0.13 0.28 -0.75 4.35 3.97 1x2nA17 LEU 51 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 1x2nA17 LEU 51 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.56 1x2nA17 LEU 51 HG -0.02 0.05 -0.02 -0.04 1.64 1.61 1x2nA17 LEU 51 HD13 -0.03 0.03 -0.18 -0.04 0.93 0.70 1x2nA17 LEU 51 HD23 -0.03 0.03 0.04 -0.04 0.89 0.89 1x2nA17 LEU 52 H -0.02 -0.00 -0.58 -0.55 8.37 7.22 1x2nA17 LEU 52 HA -0.00 0.13 0.45 -0.75 4.35 4.17 1x2nA17 LEU 52 HB2 -0.01 0.03 0.04 -0.04 1.64 1.67 1x2nA17 LEU 52 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1x2nA17 LEU 52 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 1x2nA17 LEU 52 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1x2nA17 LEU 52 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 1x2nA17 GLN 53 H -0.02 0.10 -0.02 -0.55 8.47 7.98 1x2nA17 GLN 53 HA 0.01 0.06 0.41 -0.75 4.36 4.09 1x2nA17 GLN 53 HB2 -0.05 -0.06 0.22 -0.04 2.15 2.23 1x2nA17 GLN 53 HB3 -0.04 0.06 -0.01 -0.04 2.02 1.99 1x2nA17 GLN 53 HG2 -0.01 0.06 0.06 -0.04 2.40 2.47 1x2nA17 GLN 53 HG3 -0.02 -0.05 0.11 -0.04 2.39 2.39 1x2nA17 GLN 53 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1x2nA17 GLN 53 HE22 -0.02 0.09 0.07 -0.04 7.69 7.79 1x2nA17 VAL 54 H -0.06 0.44 -0.19 -0.55 8.24 7.89 1x2nA17 VAL 54 HA -0.23 0.00 0.22 -0.75 4.13 3.37 1x2nA17 VAL 54 HB -0.05 0.09 -0.09 -0.04 2.12 2.03 1x2nA17 VAL 54 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1x2nA17 VAL 54 HG23 -0.14 -0.00 -0.24 -0.04 0.95 0.52 1x2nA17 ASN 55 H 0.01 0.29 -0.65 -0.55 8.53 7.63 1x2nA17 ASN 55 HA 0.17 0.02 0.45 -0.75 4.76 4.65 1x2nA17 ASN 55 HB2 0.02 0.16 0.24 -0.04 2.88 3.26 1x2nA17 ASN 55 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.76 1x2nA17 ASN 55 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1x2nA17 ASN 55 HD22 -0.00 -0.08 -0.04 -0.04 7.74 7.58 1x2nA17 ASN 56 H 0.04 0.68 0.11 -0.55 8.53 8.81 1x2nA17 ASN 56 HA 0.03 0.01 0.37 -0.75 4.76 4.41 1x2nA17 ASN 56 HB2 0.04 0.07 0.25 -0.04 2.88 3.19 1x2nA17 ASN 56 HB3 0.03 -0.03 0.00 -0.04 2.79 2.75 1x2nA17 ASN 56 HD21 0.01 0.47 0.04 -0.04 7.03 7.51 1x2nA17 ASN 56 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1x2nA17 TRP 57 H 0.15 0.60 -0.14 -0.55 7.97 8.03 1x2nA17 TRP 57 HA -0.09 0.00 0.32 -0.75 4.62 4.10 1x2nA17 TRP 57 HB2 -0.18 -0.01 -0.01 -0.04 3.23 2.99 1x2nA17 TRP 57 HB3 -0.39 0.08 0.01 -0.04 3.23 2.89 1x2nA17 TRP 57 HD1 -0.11 -0.02 -0.08 -0.04 7.22 6.97 1x2nA17 TRP 57 HE1 -0.08 -0.01 -0.06 -0.04 10.20 10.02 1x2nA17 TRP 57 HE3 -0.77 0.09 -0.34 -0.04 7.59 6.53 1x2nA17 TRP 57 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.32 1x2nA17 TRP 57 HZ3 0.13 0.06 -0.16 -0.04 7.13 7.12 1x2nA17 TRP 57 HH2 -0.06 0.04 -0.18 -0.04 7.19 6.95 1x2nA17 PHE 58 H 0.23 0.41 -0.22 -0.55 8.34 8.20 1x2nA17 PHE 58 HA 0.26 -0.03 0.40 -0.75 4.62 4.50 1x2nA17 PHE 58 HB2 0.06 0.16 0.26 -0.04 3.15 3.58 1x2nA17 PHE 58 HB3 0.07 0.01 -0.00 -0.04 3.06 3.10 1x2nA17 PHE 58 HD2 0.20 0.01 -0.03 -0.04 7.28 7.42 1x2nA17 PHE 58 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 1x2nA17 PHE 58 HZ -0.56 -0.05 -0.04 -0.04 7.32 6.63 1x2nA17 ILE 59 H 0.15 0.78 0.03 -0.55 8.25 8.65 1x2nA17 ILE 59 HA -0.01 -0.00 0.37 -0.75 4.18 3.78 1x2nA17 ILE 59 HB 0.00 0.11 0.13 -0.04 1.89 2.09 1x2nA17 ILE 59 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.42 1x2nA17 ILE 59 HG13 0.05 0.09 0.08 -0.04 1.21 1.38 1x2nA17 ILE 59 HG23 -0.02 -0.03 -0.04 -0.04 0.93 0.81 1x2nA17 ILE 59 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.62 1x2nA17 ASN 60 H -0.09 0.59 -0.32 -0.55 8.53 8.17 1x2nA17 ASN 60 HA -0.10 0.01 0.47 -0.75 4.76 4.38 1x2nA17 ASN 60 HB2 -0.14 0.06 0.10 -0.04 2.88 2.86 1x2nA17 ASN 60 HB3 -0.35 0.06 0.07 -0.04 2.79 2.53 1x2nA17 ASN 60 HD21 -0.26 0.02 -0.10 -0.04 7.03 6.65 1x2nA17 ASN 60 HD22 -0.12 -0.03 -0.04 -0.04 7.74 7.51 1x2nA17 ALA 61 H -0.36 0.59 0.01 -0.55 8.40 8.09 1x2nA17 ALA 61 HA -0.36 -0.01 0.44 -0.75 4.34 3.65 1x2nA17 ALA 61 HB3 -0.57 0.01 0.12 -0.04 1.41 0.93 1x2nA17 ARG 62 H -0.04 0.73 0.04 -0.55 8.46 8.64 1x2nA17 ARG 62 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1x2nA17 ARG 62 HB2 -0.03 0.09 0.09 -0.04 1.90 2.01 1x2nA17 ARG 62 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1x2nA17 ARG 62 HG2 0.03 -0.04 0.08 -0.04 1.67 1.69 1x2nA17 ARG 62 HG3 0.04 0.21 -0.00 -0.04 1.67 1.88 1x2nA17 ARG 62 HD2 -0.17 -0.03 0.04 -0.04 3.22 3.02 1x2nA17 ARG 62 HD3 -0.20 0.24 0.07 -0.04 3.22 3.29 1x2nA17 ARG 63 H -0.06 0.37 -0.42 -0.55 8.46 7.81 1x2nA17 ARG 63 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 1x2nA17 ARG 63 HB2 -0.06 0.24 0.16 -0.04 1.90 2.19 1x2nA17 ARG 63 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 1x2nA17 ARG 63 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.59 1x2nA17 ARG 63 HG3 -0.03 0.04 0.09 -0.04 1.67 1.72 1x2nA17 ARG 63 HD2 -0.03 -0.07 -0.01 -0.04 3.22 3.06 1x2nA17 ARG 63 HD3 -0.05 0.07 0.02 -0.04 3.22 3.22 1x2nA17 ARG 64 H -0.08 0.48 -0.37 -0.55 8.46 7.94 1x2nA17 ARG 64 HA -0.04 0.07 0.53 -0.75 4.34 4.15 1x2nA17 ARG 64 HB2 -0.09 0.05 0.22 -0.04 1.90 2.05 1x2nA17 ARG 64 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.68 1x2nA17 ARG 64 HG2 -0.09 -0.06 0.02 -0.04 1.67 1.50 1x2nA17 ARG 64 HG3 -0.16 0.23 0.18 -0.04 1.67 1.87 1x2nA17 ARG 64 HD2 -0.16 -0.06 -0.04 -0.04 3.22 2.92 1x2nA17 ARG 64 HD3 -0.15 -0.05 0.01 -0.04 3.22 2.99 1x2nA17 ILE 65 H -0.03 0.44 0.05 -0.55 8.25 8.16 1x2nA17 ILE 65 HA 0.02 0.01 0.34 -0.75 4.18 3.79 1x2nA17 ILE 65 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 1x2nA17 ILE 65 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1x2nA17 ILE 65 HG13 0.01 0.17 0.03 -0.04 1.21 1.38 1x2nA17 ILE 65 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.87 1x2nA17 ILE 65 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1x2nA17 LEU 66 H -0.00 0.55 -0.31 -0.55 8.37 8.06 1x2nA17 LEU 66 HA 0.02 -0.00 0.42 -0.75 4.35 4.03 1x2nA17 LEU 66 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 1x2nA17 LEU 66 HB3 0.02 -0.10 -0.03 -0.04 1.64 1.48 1x2nA17 LEU 66 HG 0.03 0.07 0.04 -0.04 1.64 1.74 1x2nA17 LEU 66 HD13 0.02 -0.05 -0.16 -0.04 0.93 0.69 1x2nA17 LEU 66 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1x2nA17 GLN 67 H -0.00 0.42 -0.28 -0.55 8.47 8.06 1x2nA17 GLN 67 HA 0.00 0.06 0.89 -0.75 4.36 4.56 1x2nA17 GLN 67 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 1x2nA17 GLN 67 HB3 -0.01 0.15 0.24 -0.04 2.02 2.36 1x2nA17 GLN 67 HG2 -0.00 -0.03 -0.16 -0.04 2.40 2.17 1x2nA17 GLN 67 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1x2nA17 GLN 67 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 1x2nA17 GLN 67 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.60 1x2nA17 SER 68 H 0.01 0.22 -0.01 -0.55 8.46 8.13 1x2nA17 SER 68 HA 0.01 0.09 0.37 -0.75 4.49 4.21 1x2nA17 SER 68 HB2 0.01 -0.05 0.18 -0.04 3.95 4.05 1x2nA17 SER 68 HB3 0.01 0.09 0.05 -0.04 3.93 4.04 1x2nA17 GLY 69 H 0.00 0.04 -0.11 -0.55 8.43 7.82 1x2nA17 GLY 69 HA2 0.00 0.02 0.23 -0.51 4.01 3.74 1x2nA17 GLY 69 HA3 0.00 0.22 0.96 -0.51 4.01 4.68 1x2nA17 PRO 70 HA 0.00 0.08 0.39 -0.51 4.44 4.39 1x2nA17 PRO 70 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1x2nA17 PRO 70 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1x2nA17 PRO 70 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 1x2nA17 PRO 70 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1x2nA17 PRO 70 HD2 0.00 0.19 0.24 -0.04 3.68 4.07 1x2nA17 PRO 70 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 1x2nA17 SER 71 H 0.00 0.10 -0.80 -0.55 8.46 7.21 1x2nA17 SER 71 HA 0.00 0.14 0.88 -0.75 4.49 4.76 1x2nA17 SER 71 HB2 0.00 -0.03 -0.09 -0.04 3.95 3.79 1x2nA17 SER 71 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 1x2nA17 SER 72 H 0.00 0.18 0.08 -0.55 8.46 8.19 1x2nA17 SER 72 HA 0.01 0.16 0.88 -0.75 4.49 4.78 1x2nA17 SER 72 HB2 0.01 0.01 0.00 -0.04 3.95 3.92 1x2nA17 SER 72 HB3 0.00 0.04 -0.05 -0.04 3.93 3.89 1x2nA17 GLY 73 H 0.01 0.18 0.03 -0.55 8.43 8.10 1x2nA17 GLY 73 HA2 0.01 0.24 0.73 -0.51 4.01 4.47 1x2nA17 GLY 73 HA3 0.01 0.06 0.11 -0.51 4.01 3.68