============================================================================= 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 1.548 -0.164 -8.999 -99.200 -91.000 TRP 25 1.040 -6.816 -2.248 2.988 -99.200 -91.000 TRP6 25 1.020 -5.762 -2.043 5.088 -99.200 -91.000 PHE 27 1.000 -5.255 7.811 2.626 -99.200 -91.000 HIS 29 0.900 -10.328 -1.159 4.584 -99.200 -91.000 HIS 32 0.900 -9.333 -2.687 13.374 -99.200 -91.000 TYR 34 0.840 -5.861 -3.403 13.435 -99.200 -91.000 TRP 57 1.040 3.878 1.699 3.244 -99.200 -91.000 TRP6 57 1.020 1.601 2.256 3.515 -99.200 -91.000 PHE 58 1.000 -1.252 -1.943 4.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2nA4 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.65 1x2nA4 GLY 1 HA3 0.01 -0.07 0.22 -0.51 4.01 3.65 1x2nA4 SER 2 H 0.01 0.21 0.12 -0.55 8.46 8.26 1x2nA4 SER 2 HA 0.01 0.14 0.69 -0.75 4.49 4.58 1x2nA4 SER 2 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.87 1x2nA4 SER 2 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 1x2nA4 SER 3 H 0.01 0.30 0.19 -0.55 8.46 8.42 1x2nA4 SER 3 HA 0.02 0.03 0.44 -0.75 4.49 4.23 1x2nA4 SER 3 HB2 0.01 0.16 -0.31 -0.04 3.95 3.77 1x2nA4 SER 3 HB3 0.01 0.04 -0.15 -0.04 3.93 3.79 1x2nA4 GLY 4 H 0.02 0.10 0.05 -0.55 8.43 8.06 1x2nA4 GLY 4 HA2 0.01 0.24 0.86 -0.51 4.01 4.61 1x2nA4 GLY 4 HA3 0.01 -0.02 0.34 -0.51 4.01 3.84 1x2nA4 SER 5 H 0.02 0.10 0.15 -0.55 8.46 8.18 1x2nA4 SER 5 HA 0.01 0.03 0.32 -0.75 4.49 4.10 1x2nA4 SER 5 HB2 0.02 -0.07 -0.10 -0.04 3.95 3.75 1x2nA4 SER 5 HB3 0.01 0.28 0.19 -0.04 3.93 4.37 1x2nA4 SER 6 H 0.01 0.08 -0.09 -0.55 8.46 7.91 1x2nA4 SER 6 HA 0.00 0.13 0.68 -0.75 4.49 4.56 1x2nA4 SER 6 HB2 0.01 0.17 -0.29 -0.04 3.95 3.79 1x2nA4 SER 6 HB3 0.00 -0.06 -0.05 -0.04 3.93 3.78 1x2nA4 GLY 7 H 0.00 0.26 0.10 -0.55 8.43 8.24 1x2nA4 GLY 7 HA2 0.00 -0.00 0.34 -0.51 4.01 3.85 1x2nA4 GLY 7 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 1x2nA4 LYS 8 H -0.00 0.16 0.12 -0.55 8.42 8.14 1x2nA4 LYS 8 HA -0.00 0.24 0.93 -0.75 4.32 4.73 1x2nA4 LYS 8 HB2 -0.00 0.02 0.01 -0.04 1.87 1.85 1x2nA4 LYS 8 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.72 1x2nA4 LYS 8 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 1x2nA4 LYS 8 HG3 -0.01 -0.17 0.17 -0.04 1.46 1.41 1x2nA4 LYS 8 HD2 -0.00 0.03 0.05 -0.04 1.69 1.72 1x2nA4 LYS 8 HD3 -0.00 0.06 -0.01 -0.04 1.68 1.69 1x2nA4 LYS 8 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1x2nA4 LYS 8 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1x2nA4 ASN 9 H -0.01 0.16 0.13 -0.55 8.53 8.26 1x2nA4 ASN 9 HA -0.02 0.12 0.29 -0.75 4.76 4.39 1x2nA4 ASN 9 HB2 -0.02 0.04 0.03 -0.04 2.88 2.89 1x2nA4 ASN 9 HB3 -0.01 0.07 0.14 -0.04 2.79 2.94 1x2nA4 ASN 9 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.03 1x2nA4 ASN 9 HD22 -0.01 0.05 0.02 -0.04 7.74 7.75 1x2nA4 LYS 10 H -0.00 -0.01 -0.32 -0.55 8.42 7.53 1x2nA4 LYS 10 HA -0.00 -0.00 0.25 -0.75 4.32 3.81 1x2nA4 LYS 10 HB2 0.00 -0.07 -0.08 -0.04 1.87 1.68 1x2nA4 LYS 10 HB3 0.00 0.14 -0.03 -0.04 1.79 1.86 1x2nA4 LYS 10 HG2 0.00 -0.07 0.01 -0.04 1.46 1.37 1x2nA4 LYS 10 HG3 0.00 0.03 0.08 -0.04 1.46 1.54 1x2nA4 LYS 10 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1x2nA4 LYS 10 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1x2nA4 LYS 10 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1x2nA4 LYS 10 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1x2nA4 ARG 11 H -0.01 -0.10 -0.39 -0.55 8.46 7.42 1x2nA4 ARG 11 HA -0.00 0.13 0.43 -0.75 4.34 4.15 1x2nA4 ARG 11 HB2 -0.02 -0.05 -0.01 -0.04 1.90 1.78 1x2nA4 ARG 11 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.66 1x2nA4 ARG 11 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 1x2nA4 ARG 11 HG3 -0.04 0.05 0.03 -0.04 1.67 1.67 1x2nA4 ARG 11 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1x2nA4 ARG 11 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 1x2nA4 GLY 12 H 0.02 0.25 0.19 -0.55 8.43 8.34 1x2nA4 GLY 12 HA2 0.01 0.08 0.44 -0.51 4.01 4.03 1x2nA4 GLY 12 HA3 0.02 0.07 0.27 -0.51 4.01 3.86 1x2nA4 VAL 13 H 0.02 0.17 0.12 -0.55 8.24 8.00 1x2nA4 VAL 13 HA 0.04 0.16 0.91 -0.75 4.13 4.48 1x2nA4 VAL 13 HB 0.02 0.05 -0.02 -0.04 2.12 2.13 1x2nA4 VAL 13 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1x2nA4 VAL 13 HG23 0.01 -0.00 0.11 -0.04 0.95 1.03 1x2nA4 LEU 14 H 0.06 0.20 0.16 -0.55 8.37 8.24 1x2nA4 LEU 14 HA -0.01 0.22 0.92 -0.75 4.35 4.73 1x2nA4 LEU 14 HB2 0.03 -0.01 0.03 -0.04 1.64 1.66 1x2nA4 LEU 14 HB3 -0.09 0.02 0.04 -0.04 1.64 1.56 1x2nA4 LEU 14 HG 0.07 -0.02 -0.31 -0.04 1.64 1.34 1x2nA4 LEU 14 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1x2nA4 LEU 14 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 1x2nA4 PRO 15 HA 0.01 0.12 0.46 -0.51 4.44 4.52 1x2nA4 PRO 15 HB2 0.03 -0.14 0.08 -0.04 2.28 2.20 1x2nA4 PRO 15 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 1x2nA4 PRO 15 HG2 -0.06 -0.13 0.11 -0.04 2.03 1.90 1x2nA4 PRO 15 HG3 -0.02 0.17 0.11 -0.04 2.03 2.26 1x2nA4 PRO 15 HD2 -0.07 0.10 0.23 -0.04 3.68 3.90 1x2nA4 PRO 15 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 1x2nA4 LYS 16 H 0.02 0.19 0.19 -0.55 8.42 8.27 1x2nA4 LYS 16 HA 0.02 0.14 0.42 -0.75 4.32 4.15 1x2nA4 LYS 16 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 1x2nA4 LYS 16 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 1x2nA4 LYS 16 HG2 0.04 0.00 -0.09 -0.04 1.46 1.37 1x2nA4 LYS 16 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 1x2nA4 LYS 16 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1x2nA4 LYS 16 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1x2nA4 LYS 16 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 1x2nA4 LYS 16 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1x2nA4 HIS 17 H 0.09 0.09 -0.07 -0.55 8.41 7.97 1x2nA4 HIS 17 HA -0.03 0.08 0.37 -0.75 4.63 4.29 1x2nA4 HIS 17 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 1x2nA4 HIS 17 HB3 -0.04 -0.03 0.08 -0.04 3.20 3.17 1x2nA4 HIS 17 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1x2nA4 HIS 17 HE1 -0.02 -0.07 0.02 -0.04 7.75 7.63 1x2nA4 ALA 18 H -0.11 0.06 -0.39 -0.55 8.40 7.42 1x2nA4 ALA 18 HA -0.44 0.08 0.45 -0.75 4.34 3.68 1x2nA4 ALA 18 HB3 -0.24 0.07 0.06 -0.04 1.41 1.25 1x2nA4 THR 19 H -0.18 0.51 -0.11 -0.55 8.28 7.95 1x2nA4 THR 19 HA -0.65 -0.00 0.32 -0.75 4.39 3.30 1x2nA4 THR 19 HB 0.07 -0.02 0.02 -0.04 4.32 4.35 1x2nA4 THR 19 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1x2nA4 ASN 20 H -0.10 0.48 -0.50 -0.55 8.53 7.87 1x2nA4 ASN 20 HA 0.04 0.00 0.36 -0.75 4.76 4.41 1x2nA4 ASN 20 HB2 0.02 0.24 0.18 -0.04 2.88 3.28 1x2nA4 ASN 20 HB3 0.05 -0.04 -0.03 -0.04 2.79 2.73 1x2nA4 ASN 20 HD21 0.06 -0.02 -0.03 -0.04 7.03 7.00 1x2nA4 ASN 20 HD22 0.07 -0.02 0.01 -0.04 7.74 7.76 1x2nA4 VAL 21 H -0.14 0.42 -0.08 -0.55 8.24 7.89 1x2nA4 VAL 21 HA 0.02 0.01 0.35 -0.75 4.13 3.75 1x2nA4 VAL 21 HB -0.21 0.06 0.11 -0.04 2.12 2.04 1x2nA4 VAL 21 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1x2nA4 VAL 21 HG23 -0.12 0.03 0.01 -0.04 0.95 0.82 1x2nA4 MET 22 H -0.36 0.43 -0.14 -0.55 8.47 7.85 1x2nA4 MET 22 HA -0.02 -0.04 0.30 -0.75 4.52 4.01 1x2nA4 MET 22 HB2 -1.48 0.07 0.05 -0.04 2.15 0.74 1x2nA4 MET 22 HB3 -1.70 0.00 -0.07 -0.04 2.03 0.23 1x2nA4 MET 22 HG2 -0.66 -0.07 -0.04 -0.04 2.63 1.82 1x2nA4 MET 22 HG3 -0.79 0.15 -0.03 -0.04 2.56 1.85 1x2nA4 MET 22 HE3 -1.17 0.00 -0.20 -0.04 2.10 0.69 1x2nA4 ARG 23 H -0.20 0.64 -0.25 -0.55 8.46 8.10 1x2nA4 ARG 23 HA 0.14 -0.03 0.34 -0.75 4.34 4.03 1x2nA4 ARG 23 HB2 0.13 0.21 0.26 -0.04 1.90 2.46 1x2nA4 ARG 23 HB3 0.41 -0.07 -0.02 -0.04 1.80 2.08 1x2nA4 ARG 23 HG2 0.27 -0.05 0.01 -0.04 1.67 1.86 1x2nA4 ARG 23 HG3 0.30 0.00 0.06 -0.04 1.67 1.98 1x2nA4 ARG 23 HD2 0.15 -0.04 -0.22 -0.04 3.22 3.07 1x2nA4 ARG 23 HD3 0.26 -0.03 -0.05 -0.04 3.22 3.35 1x2nA4 SER 24 H 0.18 0.68 -0.01 -0.55 8.46 8.77 1x2nA4 SER 24 HA 0.42 -0.03 0.35 -0.75 4.49 4.48 1x2nA4 SER 24 HB2 0.16 0.08 0.13 -0.04 3.95 4.28 1x2nA4 SER 24 HB3 0.18 0.02 0.13 -0.04 3.93 4.22 1x2nA4 TRP 25 H 0.36 0.57 -0.14 -0.55 7.97 8.21 1x2nA4 TRP 25 HA 0.10 -0.04 0.34 -0.75 4.62 4.26 1x2nA4 TRP 25 HB2 0.15 -0.04 0.06 -0.04 3.23 3.36 1x2nA4 TRP 25 HB3 0.24 0.15 0.13 -0.04 3.23 3.70 1x2nA4 TRP 25 HD1 0.25 -0.02 -0.01 -0.04 7.22 7.40 1x2nA4 TRP 25 HE1 -0.24 -0.06 -0.02 -0.04 10.20 9.84 1x2nA4 TRP 25 HE3 0.25 0.11 -0.13 -0.04 7.59 7.78 1x2nA4 TRP 25 HZ2 -0.32 0.22 -0.46 -0.04 7.44 6.83 1x2nA4 TRP 25 HZ3 -0.54 0.05 -0.18 -0.04 7.13 6.42 1x2nA4 TRP 25 HH2 -0.39 -0.06 -0.54 -0.04 7.19 6.16 1x2nA4 LEU 26 H 0.62 0.71 -0.07 -0.55 8.37 9.08 1x2nA4 LEU 26 HA -0.07 -0.04 0.23 -0.75 4.35 3.71 1x2nA4 LEU 26 HB2 0.65 0.04 0.08 -0.04 1.64 2.37 1x2nA4 LEU 26 HB3 -0.18 0.09 0.09 -0.04 1.64 1.60 1x2nA4 LEU 26 HG -0.00 0.02 -0.12 -0.04 1.64 1.49 1x2nA4 LEU 26 HD13 0.47 -0.02 -0.03 -0.04 0.93 1.31 1x2nA4 LEU 26 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1x2nA4 PHE 27 H -0.15 0.65 -0.18 -0.55 8.34 8.10 1x2nA4 PHE 27 HA -0.01 -0.01 0.40 -0.75 4.62 4.24 1x2nA4 PHE 27 HB2 0.01 0.16 0.16 -0.04 3.15 3.44 1x2nA4 PHE 27 HB3 -0.01 -0.08 0.01 -0.04 3.06 2.94 1x2nA4 PHE 27 HD2 0.06 -0.03 -0.15 -0.04 7.28 7.12 1x2nA4 PHE 27 HE2 0.08 -0.04 -0.08 -0.04 7.38 7.30 1x2nA4 PHE 27 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.30 1x2nA4 GLN 28 H -0.06 0.65 -0.05 -0.55 8.47 8.46 1x2nA4 GLN 28 HA -0.18 -0.03 0.41 -0.75 4.36 3.80 1x2nA4 GLN 28 HB2 -0.67 0.17 0.18 -0.04 2.15 1.78 1x2nA4 GLN 28 HB3 -0.65 -0.09 0.04 -0.04 2.02 1.28 1x2nA4 GLN 28 HG2 -0.10 -0.05 0.04 -0.04 2.40 2.25 1x2nA4 GLN 28 HG3 -0.04 0.15 0.01 -0.04 2.39 2.47 1x2nA4 GLN 28 HE21 0.07 0.04 -0.19 -0.04 6.97 6.85 1x2nA4 GLN 28 HE22 0.11 -0.06 -0.05 -0.04 7.69 7.64 1x2nA4 HIS 29 H -0.52 0.51 -0.53 -0.55 8.41 7.32 1x2nA4 HIS 29 HA -0.19 0.10 0.84 -0.75 4.63 4.63 1x2nA4 HIS 29 HB2 -0.93 -0.01 -0.04 -0.04 3.26 2.24 1x2nA4 HIS 29 HB3 -0.33 0.01 0.09 -0.04 3.20 2.93 1x2nA4 HIS 29 HD2 -3.23 0.02 -0.24 -0.04 6.97 3.47 1x2nA4 HIS 29 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.55 1x2nA4 ILE 30 H -0.08 0.45 -0.29 -0.55 8.25 7.77 1x2nA4 ILE 30 HA -0.03 0.06 0.32 -0.75 4.18 3.78 1x2nA4 ILE 30 HB 0.08 0.06 0.19 -0.04 1.89 2.19 1x2nA4 ILE 30 HG12 0.06 -0.05 -0.06 -0.04 1.49 1.40 1x2nA4 ILE 30 HG13 0.03 0.03 -0.17 -0.04 1.21 1.06 1x2nA4 ILE 30 HG23 0.02 -0.02 0.01 -0.04 0.93 0.89 1x2nA4 ILE 30 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.89 1x2nA4 GLY 31 H 0.01 0.06 -0.32 -0.55 8.43 7.63 1x2nA4 GLY 31 HA2 0.05 0.02 0.35 -0.51 4.01 3.91 1x2nA4 GLY 31 HA3 0.05 -0.05 0.24 -0.51 4.01 3.74 1x2nA4 HIS 32 H 0.10 0.12 -0.34 -0.55 8.41 7.75 1x2nA4 HIS 32 HA 0.17 0.20 0.83 -0.75 4.63 5.08 1x2nA4 HIS 32 HB2 0.00 -0.03 -0.12 -0.04 3.26 3.07 1x2nA4 HIS 32 HB3 0.01 -0.06 0.17 -0.04 3.20 3.28 1x2nA4 HIS 32 HD2 -0.04 -0.03 0.01 -0.04 6.97 6.86 1x2nA4 HIS 32 HE1 -0.90 -0.03 -0.04 -0.04 7.75 6.74 1x2nA4 PRO 33 HA -0.22 0.05 0.34 -0.51 4.44 4.10 1x2nA4 PRO 33 HB2 -0.04 -0.08 0.15 -0.04 2.28 2.27 1x2nA4 PRO 33 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1x2nA4 PRO 33 HG2 -0.20 -0.06 0.09 -0.04 2.03 1.83 1x2nA4 PRO 33 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1x2nA4 PRO 33 HD2 0.07 0.05 0.07 -0.04 3.68 3.82 1x2nA4 PRO 33 HD3 0.02 0.53 -0.18 -0.04 3.65 3.98 1x2nA4 TYR 34 H 0.14 0.49 0.24 -0.55 8.29 8.60 1x2nA4 TYR 34 HA 0.02 0.17 0.82 -0.75 4.56 4.82 1x2nA4 TYR 34 HB2 0.04 0.02 0.02 -0.04 3.06 3.10 1x2nA4 TYR 34 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.90 1x2nA4 TYR 34 HD2 -0.57 -0.08 -0.50 -0.04 7.15 5.96 1x2nA4 TYR 34 HE2 -0.23 -0.00 -0.07 -0.04 6.85 6.51 1x2nA4 PRO 35 HA -0.28 0.02 0.43 -0.51 4.44 4.10 1x2nA4 PRO 35 HB2 -0.39 -0.06 -0.15 -0.04 2.28 1.65 1x2nA4 PRO 35 HB3 -1.40 0.05 -0.02 -0.04 2.02 0.61 1x2nA4 PRO 35 HG2 -0.17 -0.01 0.02 -0.04 2.03 1.83 1x2nA4 PRO 35 HG3 -0.45 0.07 -0.01 -0.04 2.03 1.61 1x2nA4 PRO 35 HD2 -0.13 0.13 0.17 -0.04 3.68 3.82 1x2nA4 PRO 35 HD3 -0.39 0.19 -0.05 -0.04 3.65 3.36 1x2nA4 THR 36 H -0.05 0.09 0.21 -0.55 8.28 7.99 1x2nA4 THR 36 HA 0.02 0.27 0.73 -0.75 4.39 4.66 1x2nA4 THR 36 HB 0.03 0.04 0.13 -0.04 4.32 4.48 1x2nA4 THR 36 HG23 0.08 0.09 0.04 -0.04 1.22 1.39 1x2nA4 GLU 37 H 0.00 0.28 0.16 -0.55 8.60 8.49 1x2nA4 GLU 37 HA -0.02 0.10 0.30 -0.75 4.29 3.91 1x2nA4 GLU 37 HB2 -0.00 0.06 0.08 -0.04 2.09 2.18 1x2nA4 GLU 37 HB3 0.00 0.06 0.15 -0.04 1.99 2.17 1x2nA4 GLU 37 HG2 0.00 -0.14 0.01 -0.04 2.34 2.18 1x2nA4 GLU 37 HG3 -0.00 0.04 -0.35 -0.04 2.34 1.98 1x2nA4 ASP 38 H -0.01 0.03 -0.55 -0.55 8.40 7.32 1x2nA4 ASP 38 HA -0.01 0.12 0.52 -0.75 4.63 4.51 1x2nA4 ASP 38 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 1x2nA4 ASP 38 HB3 0.01 0.04 -0.01 -0.04 2.70 2.69 1x2nA4 GLU 39 H -0.04 0.12 0.00 -0.55 8.60 8.14 1x2nA4 GLU 39 HA -0.08 0.03 0.42 -0.75 4.29 3.91 1x2nA4 GLU 39 HB2 -0.23 -0.02 0.23 -0.04 2.09 2.03 1x2nA4 GLU 39 HB3 -0.49 0.06 0.01 -0.04 1.99 1.53 1x2nA4 GLU 39 HG2 0.03 -0.04 0.12 -0.04 2.34 2.41 1x2nA4 GLU 39 HG3 0.10 -0.00 0.14 -0.04 2.34 2.54 1x2nA4 LYS 40 H -0.11 0.54 -0.30 -0.55 8.42 8.00 1x2nA4 LYS 40 HA -0.09 0.02 0.27 -0.75 4.32 3.78 1x2nA4 LYS 40 HB2 -0.04 0.11 -0.08 -0.04 1.87 1.81 1x2nA4 LYS 40 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 1x2nA4 LYS 40 HG2 -0.14 -0.08 -0.22 -0.04 1.46 0.98 1x2nA4 LYS 40 HG3 -0.07 0.03 -0.43 -0.04 1.46 0.95 1x2nA4 LYS 40 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1x2nA4 LYS 40 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.51 1x2nA4 LYS 40 HE2 -0.05 0.16 -0.32 -0.04 2.99 2.74 1x2nA4 LYS 40 HE3 -0.02 -0.06 -0.14 -0.04 2.99 2.73 1x2nA4 LYS 41 H -0.05 0.25 -0.54 -0.55 8.42 7.53 1x2nA4 LYS 41 HA -0.03 0.05 0.55 -0.75 4.32 4.13 1x2nA4 LYS 41 HB2 -0.02 0.10 0.27 -0.04 1.87 2.17 1x2nA4 LYS 41 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 1x2nA4 LYS 41 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1x2nA4 LYS 41 HG3 -0.02 0.17 0.08 -0.04 1.46 1.65 1x2nA4 LYS 41 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1x2nA4 LYS 41 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1x2nA4 LYS 41 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1x2nA4 LYS 41 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x2nA4 GLN 42 H -0.03 0.74 0.14 -0.55 8.47 8.77 1x2nA4 GLN 42 HA -0.02 0.05 0.43 -0.75 4.36 4.07 1x2nA4 GLN 42 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 1x2nA4 GLN 42 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 1x2nA4 GLN 42 HG2 -0.01 0.10 0.12 -0.04 2.40 2.57 1x2nA4 GLN 42 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1x2nA4 GLN 42 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1x2nA4 GLN 42 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1x2nA4 ILE 43 H -0.07 0.62 0.01 -0.55 8.25 8.26 1x2nA4 ILE 43 HA -0.08 -0.02 0.34 -0.75 4.18 3.67 1x2nA4 ILE 43 HB -0.12 0.07 0.05 -0.04 1.89 1.85 1x2nA4 ILE 43 HG12 -0.10 -0.04 -0.03 -0.04 1.49 1.28 1x2nA4 ILE 43 HG13 -0.13 0.02 0.14 -0.04 1.21 1.21 1x2nA4 ILE 43 HG23 -0.18 -0.02 -0.22 -0.04 0.93 0.47 1x2nA4 ILE 43 HD13 -0.37 -0.03 -0.16 -0.04 0.88 0.29 1x2nA4 ALA 44 H -0.08 0.34 -0.41 -0.55 8.40 7.71 1x2nA4 ALA 44 HA -0.10 -0.15 0.28 -0.75 4.34 3.62 1x2nA4 ALA 44 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1x2nA4 ALA 45 H -0.05 0.39 -0.60 -0.55 8.40 7.59 1x2nA4 ALA 45 HA -0.03 0.05 0.56 -0.75 4.34 4.16 1x2nA4 ALA 45 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1x2nA4 GLN 46 H -0.04 0.42 0.17 -0.55 8.47 8.48 1x2nA4 GLN 46 HA 0.03 0.01 0.37 -0.75 4.36 4.01 1x2nA4 GLN 46 HB2 -0.06 0.01 0.14 -0.04 2.15 2.20 1x2nA4 GLN 46 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1x2nA4 GLN 46 HG2 0.00 0.01 0.09 -0.04 2.40 2.46 1x2nA4 GLN 46 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 1x2nA4 GLN 46 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 1x2nA4 GLN 46 HE22 0.06 -0.01 0.01 -0.04 7.69 7.71 1x2nA4 THR 47 H -0.14 0.68 -0.37 -0.55 8.28 7.91 1x2nA4 THR 47 HA -0.44 0.08 0.64 -0.75 4.39 3.92 1x2nA4 THR 47 HB -0.30 -0.12 0.05 -0.04 4.32 3.91 1x2nA4 THR 47 HG23 -0.30 -0.01 -0.00 -0.04 1.22 0.87 1x2nA4 ASN 48 H -0.08 0.17 -0.39 -0.55 8.53 7.67 1x2nA4 ASN 48 HA -0.04 0.02 0.49 -0.75 4.76 4.47 1x2nA4 ASN 48 HB2 -0.01 0.02 -0.21 -0.04 2.88 2.64 1x2nA4 ASN 48 HB3 -0.03 0.08 0.27 -0.04 2.79 3.07 1x2nA4 ASN 48 HD21 -0.00 -0.01 0.08 -0.04 7.03 7.06 1x2nA4 ASN 48 HD22 -0.01 -0.06 0.07 -0.04 7.74 7.70 1x2nA4 LEU 49 H -0.10 0.33 0.06 -0.55 8.37 8.12 1x2nA4 LEU 49 HA -0.06 0.18 0.91 -0.75 4.35 4.62 1x2nA4 LEU 49 HB2 -0.13 -0.05 -0.11 -0.04 1.64 1.31 1x2nA4 LEU 49 HB3 -0.09 -0.13 0.03 -0.04 1.64 1.41 1x2nA4 LEU 49 HG -0.17 0.04 -0.41 -0.04 1.64 1.06 1x2nA4 LEU 49 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.43 1x2nA4 LEU 49 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.64 1x2nA4 THR 50 H -0.04 0.12 0.18 -0.55 8.28 7.99 1x2nA4 THR 50 HA -0.03 0.24 0.68 -0.75 4.39 4.52 1x2nA4 THR 50 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 1x2nA4 THR 50 HG23 -0.02 0.06 0.02 -0.04 1.22 1.24 1x2nA4 LEU 51 H -0.02 0.25 0.17 -0.55 8.37 8.21 1x2nA4 LEU 51 HA -0.02 0.13 0.29 -0.75 4.35 3.99 1x2nA4 LEU 51 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 1x2nA4 LEU 51 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.58 1x2nA4 LEU 51 HG -0.01 0.03 -0.00 -0.04 1.64 1.61 1x2nA4 LEU 51 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1x2nA4 LEU 51 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.86 1x2nA4 LEU 52 H -0.01 -0.02 -0.62 -0.55 8.37 7.17 1x2nA4 LEU 52 HA 0.01 0.11 0.46 -0.75 4.35 4.16 1x2nA4 LEU 52 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1x2nA4 LEU 52 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.63 1x2nA4 LEU 52 HG 0.01 0.02 -0.03 -0.04 1.64 1.59 1x2nA4 LEU 52 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1x2nA4 LEU 52 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1x2nA4 GLN 53 H -0.01 0.05 0.03 -0.55 8.47 7.99 1x2nA4 GLN 53 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1x2nA4 GLN 53 HB2 -0.04 -0.09 0.20 -0.04 2.15 2.17 1x2nA4 GLN 53 HB3 -0.04 0.06 -0.01 -0.04 2.02 1.99 1x2nA4 GLN 53 HG2 -0.01 0.08 0.06 -0.04 2.40 2.49 1x2nA4 GLN 53 HG3 -0.02 -0.09 0.15 -0.04 2.39 2.39 1x2nA4 GLN 53 HE21 -0.01 0.05 0.00 -0.04 6.97 6.97 1x2nA4 GLN 53 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 1x2nA4 VAL 54 H -0.05 0.42 -0.24 -0.55 8.24 7.82 1x2nA4 VAL 54 HA -0.20 0.01 0.21 -0.75 4.13 3.40 1x2nA4 VAL 54 HB -0.03 0.08 -0.10 -0.04 2.12 2.03 1x2nA4 VAL 54 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1x2nA4 VAL 54 HG23 -0.12 0.00 -0.24 -0.04 0.95 0.55 1x2nA4 ASN 55 H 0.03 0.31 -0.60 -0.55 8.53 7.72 1x2nA4 ASN 55 HA 0.20 0.00 0.46 -0.75 4.76 4.67 1x2nA4 ASN 55 HB2 0.03 0.19 0.28 -0.04 2.88 3.34 1x2nA4 ASN 55 HB3 0.05 -0.05 0.00 -0.04 2.79 2.75 1x2nA4 ASN 55 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1x2nA4 ASN 55 HD22 0.01 -0.09 -0.03 -0.04 7.74 7.58 1x2nA4 ASN 56 H 0.05 0.73 0.14 -0.55 8.53 8.89 1x2nA4 ASN 56 HA 0.03 -0.03 0.33 -0.75 4.76 4.33 1x2nA4 ASN 56 HB2 0.04 0.02 0.20 -0.04 2.88 3.10 1x2nA4 ASN 56 HB3 0.02 0.09 -0.02 -0.04 2.79 2.84 1x2nA4 ASN 56 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 1x2nA4 ASN 56 HD22 0.01 -0.12 -0.05 -0.04 7.74 7.54 1x2nA4 TRP 57 H 0.15 0.61 -0.18 -0.55 7.97 8.00 1x2nA4 TRP 57 HA -0.10 0.00 0.32 -0.75 4.62 4.09 1x2nA4 TRP 57 HB2 -0.18 -0.01 0.01 -0.04 3.23 3.00 1x2nA4 TRP 57 HB3 -0.40 0.09 0.01 -0.04 3.23 2.89 1x2nA4 TRP 57 HD1 -0.11 -0.01 -0.03 -0.04 7.22 7.03 1x2nA4 TRP 57 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.04 1x2nA4 TRP 57 HE3 -0.98 0.09 -0.34 -0.04 7.59 6.31 1x2nA4 TRP 57 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 1x2nA4 TRP 57 HZ3 0.03 0.05 -0.16 -0.04 7.13 7.00 1x2nA4 TRP 57 HH2 -0.08 0.03 -0.17 -0.04 7.19 6.93 1x2nA4 PHE 58 H 0.22 0.39 -0.26 -0.55 8.34 8.14 1x2nA4 PHE 58 HA 0.16 -0.02 0.43 -0.75 4.62 4.44 1x2nA4 PHE 58 HB2 0.05 0.14 0.28 -0.04 3.15 3.58 1x2nA4 PHE 58 HB3 0.05 0.01 0.00 -0.04 3.06 3.08 1x2nA4 PHE 58 HD2 0.19 0.02 -0.03 -0.04 7.28 7.41 1x2nA4 PHE 58 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.36 1x2nA4 PHE 58 HZ -0.43 -0.05 -0.03 -0.04 7.32 6.77 1x2nA4 ILE 59 H 0.14 0.73 0.08 -0.55 8.25 8.65 1x2nA4 ILE 59 HA -0.03 0.00 0.35 -0.75 4.18 3.75 1x2nA4 ILE 59 HB 0.00 0.09 0.07 -0.04 1.89 2.02 1x2nA4 ILE 59 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.40 1x2nA4 ILE 59 HG13 0.04 0.04 0.05 -0.04 1.21 1.30 1x2nA4 ILE 59 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1x2nA4 ILE 59 HD13 0.02 -0.04 -0.24 -0.04 0.88 0.58 1x2nA4 ASN 60 H -0.08 0.71 -0.23 -0.55 8.53 8.39 1x2nA4 ASN 60 HA -0.10 -0.00 0.46 -0.75 4.76 4.36 1x2nA4 ASN 60 HB2 -0.10 0.10 0.07 -0.04 2.88 2.91 1x2nA4 ASN 60 HB3 -0.25 0.04 0.02 -0.04 2.79 2.56 1x2nA4 ASN 60 HD21 -0.09 0.03 -0.03 -0.04 7.03 6.90 1x2nA4 ASN 60 HD22 -0.07 -0.06 -0.01 -0.04 7.74 7.55 1x2nA4 ALA 61 H -0.36 0.60 -0.08 -0.55 8.40 8.02 1x2nA4 ALA 61 HA -0.47 -0.05 0.42 -0.75 4.34 3.49 1x2nA4 ALA 61 HB3 -0.85 -0.01 0.16 -0.04 1.41 0.67 1x2nA4 ARG 62 H -0.10 0.74 0.02 -0.55 8.46 8.57 1x2nA4 ARG 62 HA -0.06 -0.00 0.37 -0.75 4.34 3.90 1x2nA4 ARG 62 HB2 -0.09 0.09 0.12 -0.04 1.90 1.98 1x2nA4 ARG 62 HB3 -0.08 -0.02 0.04 -0.04 1.80 1.70 1x2nA4 ARG 62 HG2 -0.05 -0.04 0.09 -0.04 1.67 1.63 1x2nA4 ARG 62 HG3 -0.01 0.20 0.05 -0.04 1.67 1.87 1x2nA4 ARG 62 HD2 -0.32 -0.04 0.05 -0.04 3.22 2.86 1x2nA4 ARG 62 HD3 -0.29 0.24 0.07 -0.04 3.22 3.20 1x2nA4 ARG 63 H -0.09 0.36 -0.30 -0.55 8.46 7.88 1x2nA4 ARG 63 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 1x2nA4 ARG 63 HB2 -0.08 0.24 0.15 -0.04 1.90 2.17 1x2nA4 ARG 63 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.70 1x2nA4 ARG 63 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.58 1x2nA4 ARG 63 HG3 -0.05 0.03 0.09 -0.04 1.67 1.70 1x2nA4 ARG 63 HD2 -0.06 0.05 0.05 -0.04 3.22 3.22 1x2nA4 ARG 63 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.07 1x2nA4 ARG 64 H -0.12 0.50 -0.40 -0.55 8.46 7.89 1x2nA4 ARG 64 HA -0.06 0.03 0.51 -0.75 4.34 4.06 1x2nA4 ARG 64 HB2 -0.14 0.08 0.22 -0.04 1.90 2.02 1x2nA4 ARG 64 HB3 -0.09 -0.09 0.05 -0.04 1.80 1.63 1x2nA4 ARG 64 HG2 -0.12 -0.07 0.03 -0.04 1.67 1.47 1x2nA4 ARG 64 HG3 -0.22 0.18 0.17 -0.04 1.67 1.76 1x2nA4 ARG 64 HD2 -0.23 -0.06 -0.06 -0.04 3.22 2.82 1x2nA4 ARG 64 HD3 -0.18 -0.03 0.01 -0.04 3.22 2.97 1x2nA4 ILE 65 H -0.07 0.42 0.05 -0.55 8.25 8.10 1x2nA4 ILE 65 HA -0.00 -0.01 0.33 -0.75 4.18 3.74 1x2nA4 ILE 65 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 1x2nA4 ILE 65 HG12 -0.05 0.00 0.21 -0.04 1.49 1.61 1x2nA4 ILE 65 HG13 -0.02 0.06 0.11 -0.04 1.21 1.31 1x2nA4 ILE 65 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.85 1x2nA4 ILE 65 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 1x2nA4 LEU 66 H -0.03 0.54 -0.24 -0.55 8.37 8.09 1x2nA4 LEU 66 HA -0.00 0.01 0.47 -0.75 4.35 4.07 1x2nA4 LEU 66 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 1x2nA4 LEU 66 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 1x2nA4 LEU 66 HG 0.00 -0.06 -0.01 -0.04 1.64 1.52 1x2nA4 LEU 66 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1x2nA4 LEU 66 HD23 -0.01 0.08 -0.02 -0.04 0.89 0.90 1x2nA4 GLN 67 H -0.02 0.39 -0.32 -0.55 8.47 7.97 1x2nA4 GLN 67 HA -0.01 -0.03 0.64 -0.75 4.36 4.21 1x2nA4 GLN 67 HB2 -0.03 0.21 0.36 -0.04 2.15 2.65 1x2nA4 GLN 67 HB3 -0.02 -0.08 0.19 -0.04 2.02 2.07 1x2nA4 GLN 67 HG2 -0.02 -0.11 0.06 -0.04 2.40 2.29 1x2nA4 GLN 67 HG3 -0.01 -0.07 0.06 -0.04 2.39 2.32 1x2nA4 GLN 67 HE21 -0.03 -0.09 0.08 -0.04 6.97 6.88 1x2nA4 GLN 67 HE22 -0.03 -0.14 0.10 -0.04 7.69 7.58 1x2nA4 SER 68 H -0.00 0.30 0.13 -0.55 8.46 8.34 1x2nA4 SER 68 HA 0.00 0.08 0.40 -0.75 4.49 4.22 1x2nA4 SER 68 HB2 0.00 0.09 0.12 -0.04 3.95 4.13 1x2nA4 SER 68 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1x2nA4 GLY 69 H 0.00 0.08 0.17 -0.55 8.43 8.14 1x2nA4 GLY 69 HA2 -0.00 0.25 0.88 -0.51 4.01 4.63 1x2nA4 GLY 69 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 1x2nA4 PRO 70 HA 0.00 0.12 0.36 -0.51 4.44 4.41 1x2nA4 PRO 70 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1x2nA4 PRO 70 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1x2nA4 PRO 70 HG2 0.00 0.02 0.00 -0.04 2.03 2.02 1x2nA4 PRO 70 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1x2nA4 PRO 70 HD2 0.00 0.11 0.21 -0.04 3.68 3.95 1x2nA4 PRO 70 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1x2nA4 SER 71 H 0.00 -0.03 -0.79 -0.55 8.46 7.10 1x2nA4 SER 71 HA 0.00 0.01 0.32 -0.75 4.49 4.07 1x2nA4 SER 71 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1x2nA4 SER 71 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1x2nA4 SER 72 H 0.00 0.21 0.44 -0.55 8.46 8.56 1x2nA4 SER 72 HA 0.00 0.15 0.94 -0.75 4.49 4.82 1x2nA4 SER 72 HB2 0.00 -0.09 0.08 -0.04 3.95 3.90 1x2nA4 SER 72 HB3 0.00 0.09 -0.04 -0.04 3.93 3.94 1x2nA4 GLY 73 H 0.00 0.16 0.06 -0.55 8.43 8.11 1x2nA4 GLY 73 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 1x2nA4 GLY 73 HA3 0.00 0.08 0.20 -0.51 4.01 3.78