============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 42.261 -46.663 41.615 -99.200 -91.000 PHE 5 1.000 48.061 -47.630 39.273 -99.200 -91.000 TYR 30 0.840 51.988 -52.425 48.802 -99.200 -91.000 HIS 45 0.900 47.129 -41.697 49.576 -99.200 -91.000 TYR 63 0.840 43.834 -46.741 36.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1feeA1 PRO 2 HA -0.08 -0.00 0.20 -0.51 4.44 4.05 1feeA1 PRO 2 HB2 -0.34 -0.04 -0.13 -0.04 2.28 1.73 1feeA1 PRO 2 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.88 1feeA1 PRO 2 HG2 -0.12 0.01 0.04 -0.04 2.03 1.92 1feeA1 PRO 2 HG3 -0.01 -0.04 0.01 -0.04 2.03 1.95 1feeA1 PRO 2 HD2 0.01 0.03 0.07 -0.04 3.68 3.75 1feeA1 PRO 2 HD3 -0.01 -0.02 0.04 -0.04 3.65 3.62 1feeA1 LYS 3 H -0.11 0.46 0.10 -0.55 8.42 8.31 1feeA1 LYS 3 HA -0.01 0.29 0.93 -0.75 4.32 4.77 1feeA1 LYS 3 HB2 -0.01 0.00 0.00 -0.04 1.87 1.83 1feeA1 LYS 3 HB3 -0.03 -0.12 0.21 -0.04 1.79 1.80 1feeA1 LYS 3 HG2 0.03 -0.00 -0.24 -0.04 1.46 1.21 1feeA1 LYS 3 HG3 0.05 0.05 -0.18 -0.04 1.46 1.34 1feeA1 LYS 3 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1feeA1 LYS 3 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 1feeA1 LYS 3 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.85 1feeA1 LYS 3 HE3 0.05 0.04 -0.15 -0.04 2.99 2.88 1feeA1 HIS 4 H 0.10 0.65 0.34 -0.55 8.41 8.95 1feeA1 HIS 4 HA 0.02 0.16 0.79 -0.75 4.63 4.85 1feeA1 HIS 4 HB2 0.36 -0.00 0.17 -0.04 3.26 3.75 1feeA1 HIS 4 HB3 0.15 -0.02 0.05 -0.04 3.20 3.34 1feeA1 HIS 4 HD2 0.17 0.07 0.01 -0.04 6.97 7.17 1feeA1 HIS 4 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.70 1feeA1 GLU 5 H -0.28 0.68 0.44 -0.55 8.60 8.89 1feeA1 GLU 5 HA 0.08 0.26 1.14 -0.75 4.29 5.01 1feeA1 GLU 5 HB2 -0.06 0.00 -0.11 -0.04 2.09 1.88 1feeA1 GLU 5 HB3 -0.20 -0.06 -0.01 -0.04 1.99 1.69 1feeA1 GLU 5 HG2 -0.07 -0.03 -0.31 -0.04 2.34 1.89 1feeA1 GLU 5 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1feeA1 PHE 6 H 0.27 0.73 0.40 -0.55 8.34 9.18 1feeA1 PHE 6 HA 0.02 0.11 1.23 -0.75 4.62 5.23 1feeA1 PHE 6 HB2 0.04 -0.02 0.02 -0.04 3.15 3.16 1feeA1 PHE 6 HB3 0.05 0.08 -0.03 -0.04 3.06 3.12 1feeA1 PHE 6 HD2 0.12 0.10 -0.18 -0.04 7.28 7.28 1feeA1 PHE 6 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.31 1feeA1 PHE 6 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.12 1feeA1 SER 7 H 0.14 0.70 0.38 -0.55 8.46 9.14 1feeA1 SER 7 HA 0.06 0.31 0.97 -0.75 4.49 5.08 1feeA1 SER 7 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 1feeA1 SER 7 HB3 0.05 -0.09 0.19 -0.04 3.93 4.05 1feeA1 VAL 8 H 0.05 0.57 0.12 -0.55 8.24 8.44 1feeA1 VAL 8 HA 0.04 0.32 0.95 -0.75 4.13 4.68 1feeA1 VAL 8 HB 0.02 -0.07 -0.10 -0.04 2.12 1.93 1feeA1 VAL 8 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 1feeA1 VAL 8 HG23 0.02 -0.01 -0.33 -0.04 0.95 0.60 1feeA1 ASP 9 H 0.02 0.59 0.15 -0.55 8.40 8.61 1feeA1 ASP 9 HA 0.01 0.11 0.50 -0.75 4.63 4.50 1feeA1 ASP 9 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 1feeA1 ASP 9 HB3 0.01 -0.14 0.28 -0.04 2.70 2.81 1feeA1 MET 10 H 0.01 0.41 0.36 -0.55 8.47 8.71 1feeA1 MET 10 HA 0.00 0.08 0.79 -0.75 4.52 4.63 1feeA1 MET 10 HB2 0.01 0.06 0.09 -0.04 2.15 2.27 1feeA1 MET 10 HB3 0.00 -0.17 -0.05 -0.04 2.03 1.77 1feeA1 MET 10 HG2 -0.01 0.04 -0.31 -0.04 2.63 2.32 1feeA1 MET 10 HG3 0.00 0.13 -0.43 -0.04 2.56 2.23 1feeA1 MET 10 HE3 0.02 0.07 -0.15 -0.04 2.10 2.00 1feeA1 THR 11 H 0.00 0.07 0.15 -0.55 8.28 7.95 1feeA1 THR 11 HA 0.01 0.32 1.00 -0.75 4.39 4.96 1feeA1 THR 11 HB 0.00 0.00 0.18 -0.04 4.32 4.46 1feeA1 THR 11 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1feeA1 CYS 12 H 0.00 0.18 0.17 -0.55 8.50 8.30 1feeA1 CYS 12 HA 0.01 0.21 0.45 -0.75 4.58 4.49 1feeA1 CYS 12 HB2 0.00 0.03 0.21 -0.04 2.97 3.18 1feeA1 CYS 12 HB3 0.00 0.24 -0.13 -0.04 2.97 3.04 1feeA1 GLY 13 H 0.01 0.27 0.17 -0.55 8.43 8.33 1feeA1 GLY 13 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 1feeA1 GLY 13 HA3 0.01 0.15 0.35 -0.51 4.01 4.01 1feeA1 GLY 14 H 0.00 0.11 -0.19 -0.55 8.43 7.80 1feeA1 GLY 14 HA2 0.00 0.12 0.44 -0.51 4.01 4.07 1feeA1 GLY 14 HA3 0.00 0.12 0.25 -0.51 4.01 3.87 1feeA1 CYS 15 H 0.00 0.10 -0.32 -0.55 8.50 7.74 1feeA1 CYS 15 HA -0.01 0.15 0.44 -0.75 4.58 4.41 1feeA1 CYS 15 HB2 0.00 0.07 0.24 -0.04 2.97 3.24 1feeA1 CYS 15 HB3 -0.00 0.10 0.05 -0.04 2.97 3.08 1feeA1 ALA 16 H 0.01 0.27 -0.15 -0.55 8.40 7.98 1feeA1 ALA 16 HA 0.00 0.08 0.41 -0.75 4.34 4.08 1feeA1 ALA 16 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1feeA1 GLU 17 H 0.01 0.51 -0.12 -0.55 8.60 8.45 1feeA1 GLU 17 HA 0.02 0.02 0.41 -0.75 4.29 3.99 1feeA1 GLU 17 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 1feeA1 GLU 17 HB3 0.00 0.08 0.18 -0.04 1.99 2.22 1feeA1 GLU 17 HG2 0.00 0.02 -0.24 -0.04 2.34 2.08 1feeA1 GLU 17 HG3 0.01 -0.02 0.02 -0.04 2.34 2.32 1feeA1 ALA 18 H -0.01 0.44 -0.32 -0.55 8.40 7.97 1feeA1 ALA 18 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1feeA1 ALA 18 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1feeA1 VAL 19 H -0.04 0.37 -0.22 -0.55 8.24 7.80 1feeA1 VAL 19 HA -0.10 0.06 0.39 -0.75 4.13 3.73 1feeA1 VAL 19 HB -0.06 0.09 0.11 -0.04 2.12 2.23 1feeA1 VAL 19 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.58 1feeA1 VAL 19 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.89 1feeA1 SER 20 H -0.04 0.53 -0.18 -0.55 8.46 8.23 1feeA1 SER 20 HA -0.27 -0.01 0.33 -0.75 4.49 3.79 1feeA1 SER 20 HB2 0.11 -0.02 0.06 -0.04 3.95 4.06 1feeA1 SER 20 HB3 0.04 0.14 0.15 -0.04 3.93 4.22 1feeA1 ARG 21 H -0.03 0.52 -0.23 -0.55 8.46 8.18 1feeA1 ARG 21 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1feeA1 ARG 21 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 1feeA1 ARG 21 HB3 -0.02 0.14 0.16 -0.04 1.80 2.03 1feeA1 ARG 21 HG2 -0.02 0.02 -0.18 -0.04 1.67 1.44 1feeA1 ARG 21 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.60 1feeA1 ARG 21 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1feeA1 ARG 21 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1feeA1 VAL 22 H -0.07 0.50 -0.09 -0.55 8.24 8.03 1feeA1 VAL 22 HA -0.05 0.04 0.45 -0.75 4.13 3.81 1feeA1 VAL 22 HB -0.08 -0.00 0.02 -0.04 2.12 2.02 1feeA1 VAL 22 HG13 -0.05 0.04 0.03 -0.04 0.97 0.94 1feeA1 VAL 22 HG23 -0.12 0.04 -0.02 -0.04 0.95 0.81 1feeA1 LEU 23 H -0.17 0.48 -0.26 -0.55 8.37 7.87 1feeA1 LEU 23 HA -0.14 0.05 0.42 -0.75 4.35 3.92 1feeA1 LEU 23 HB2 -0.58 0.10 0.04 -0.04 1.64 1.17 1feeA1 LEU 23 HB3 -0.33 -0.07 -0.09 -0.04 1.64 1.11 1feeA1 LEU 23 HG -0.31 0.19 -0.03 -0.04 1.64 1.45 1feeA1 LEU 23 HD13 -0.58 -0.03 -0.18 -0.04 0.93 0.09 1feeA1 LEU 23 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.51 1feeA1 ASN 24 H -0.03 0.49 -0.21 -0.55 8.53 8.23 1feeA1 ASN 24 HA 0.10 -0.02 0.44 -0.75 4.76 4.53 1feeA1 ASN 24 HB2 0.04 0.14 0.16 -0.04 2.88 3.18 1feeA1 ASN 24 HB3 0.05 -0.05 0.00 -0.04 2.79 2.75 1feeA1 ASN 24 HD21 0.14 -0.06 -0.02 -0.04 7.03 7.04 1feeA1 ASN 24 HD22 0.07 -0.02 -0.02 -0.04 7.74 7.73 1feeA1 LYS 25 H -0.02 0.38 -0.28 -0.55 8.42 7.94 1feeA1 LYS 25 HA -0.00 0.00 0.39 -0.75 4.32 3.96 1feeA1 LYS 25 HB2 -0.02 0.04 0.11 -0.04 1.87 1.96 1feeA1 LYS 25 HB3 -0.04 0.12 0.11 -0.04 1.79 1.94 1feeA1 LYS 25 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.28 1feeA1 LYS 25 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1feeA1 LYS 25 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1feeA1 LYS 25 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 1feeA1 LYS 25 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1feeA1 LYS 25 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1feeA1 LEU 26 H -0.05 0.34 -0.29 -0.55 8.37 7.82 1feeA1 LEU 26 HA -0.08 -0.04 0.40 -0.75 4.35 3.87 1feeA1 LEU 26 HB2 -0.13 -0.02 0.10 -0.04 1.64 1.54 1feeA1 LEU 26 HB3 -0.09 0.16 0.14 -0.04 1.64 1.81 1feeA1 LEU 26 HG -0.41 0.19 -0.21 -0.04 1.64 1.18 1feeA1 LEU 26 HD13 -0.39 -0.04 0.01 -0.04 0.93 0.47 1feeA1 LEU 26 HD23 -0.27 -0.05 -0.10 -0.04 0.89 0.43 1feeA1 GLY 27 H 0.03 0.32 -0.30 -0.55 8.43 7.93 1feeA1 GLY 27 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 1feeA1 GLY 27 HA3 0.08 0.10 0.40 -0.51 4.01 4.08 1feeA1 GLY 28 H 0.09 0.11 0.16 -0.55 8.43 8.24 1feeA1 GLY 28 HA2 0.05 -0.00 0.35 -0.51 4.01 3.90 1feeA1 GLY 28 HA3 0.07 0.04 0.44 -0.51 4.01 4.05 1feeA1 VAL 29 H 0.13 0.12 -0.06 -0.55 8.24 7.87 1feeA1 VAL 29 HA 0.14 0.30 1.06 -0.75 4.13 4.89 1feeA1 VAL 29 HB 0.26 -0.04 -0.15 -0.04 2.12 2.14 1feeA1 VAL 29 HG13 0.19 0.05 -0.33 -0.04 0.97 0.85 1feeA1 VAL 29 HG23 0.24 -0.04 -0.22 -0.04 0.95 0.90 1feeA1 LYS 30 H 0.13 0.61 0.33 -0.55 8.42 8.94 1feeA1 LYS 30 HA -0.05 0.12 0.85 -0.75 4.32 4.48 1feeA1 LYS 30 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1feeA1 LYS 30 HB3 0.05 0.01 0.23 -0.04 1.79 2.04 1feeA1 LYS 30 HG2 -0.01 -0.00 -0.20 -0.04 1.46 1.21 1feeA1 LYS 30 HG3 -0.05 0.01 0.04 -0.04 1.46 1.43 1feeA1 LYS 30 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1feeA1 LYS 30 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1feeA1 LYS 30 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1feeA1 LYS 30 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1feeA1 TYR 31 H -0.43 0.24 0.16 -0.55 8.29 7.71 1feeA1 TYR 31 HA 0.05 0.28 0.96 -0.75 4.56 5.10 1feeA1 TYR 31 HB2 0.05 0.07 0.07 -0.04 3.06 3.20 1feeA1 TYR 31 HB3 0.05 -0.05 -0.21 -0.04 2.98 2.73 1feeA1 TYR 31 HD2 0.03 -0.04 -0.42 -0.04 7.15 6.68 1feeA1 TYR 31 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.69 1feeA1 ASP 32 H 0.21 0.53 0.36 -0.55 8.40 8.95 1feeA1 ASP 32 HA 0.07 0.13 0.75 -0.75 4.63 4.83 1feeA1 ASP 32 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 1feeA1 ASP 32 HB3 0.02 0.05 -0.11 -0.04 2.70 2.62 1feeA1 ILE 33 H 0.10 0.21 0.16 -0.55 8.25 8.18 1feeA1 ILE 33 HA 0.09 0.30 1.13 -0.75 4.18 4.95 1feeA1 ILE 33 HB 0.09 -0.04 0.08 -0.04 1.89 1.98 1feeA1 ILE 33 HG12 0.06 0.07 -0.13 -0.04 1.49 1.45 1feeA1 ILE 33 HG13 0.25 -0.09 -0.38 -0.04 1.21 0.95 1feeA1 ILE 33 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1feeA1 ILE 33 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.79 1feeA1 ASP 34 H 0.05 0.83 0.27 -0.55 8.40 9.00 1feeA1 ASP 34 HA 0.03 0.13 0.85 -0.75 4.63 4.88 1feeA1 ASP 34 HB2 0.03 0.05 -0.03 -0.04 2.71 2.72 1feeA1 ASP 34 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 1feeA1 LEU 35 H 0.02 0.20 0.06 -0.55 8.37 8.10 1feeA1 LEU 35 HA 0.02 0.11 0.44 -0.75 4.35 4.16 1feeA1 LEU 35 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 1feeA1 LEU 35 HB3 0.02 0.04 0.11 -0.04 1.64 1.76 1feeA1 LEU 35 HG 0.01 0.09 -0.33 -0.04 1.64 1.37 1feeA1 LEU 35 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1feeA1 LEU 35 HD23 0.01 -0.03 -0.24 -0.04 0.89 0.59 1feeA1 PRO 36 HA 0.01 0.12 0.41 -0.51 4.44 4.47 1feeA1 PRO 36 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1feeA1 PRO 36 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 1feeA1 PRO 36 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1feeA1 PRO 36 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1feeA1 PRO 36 HD2 0.01 0.06 0.06 -0.04 3.68 3.77 1feeA1 PRO 36 HD3 0.01 0.04 0.18 -0.04 3.65 3.84 1feeA1 ASN 37 H 0.01 0.03 -0.40 -0.55 8.53 7.63 1feeA1 ASN 37 HA 0.01 0.21 0.73 -0.75 4.76 4.95 1feeA1 ASN 37 HB2 0.01 -0.05 -0.02 -0.04 2.88 2.79 1feeA1 ASN 37 HB3 0.01 0.03 0.07 -0.04 2.79 2.87 1feeA1 ASN 37 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1feeA1 ASN 37 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 1feeA1 LYS 38 H 0.02 0.31 -0.36 -0.55 8.42 7.84 1feeA1 LYS 38 HA 0.02 0.02 0.47 -0.75 4.32 4.07 1feeA1 LYS 38 HB2 0.02 0.06 -0.06 -0.04 1.87 1.85 1feeA1 LYS 38 HB3 0.02 0.07 0.21 -0.04 1.79 2.05 1feeA1 LYS 38 HG2 0.01 0.13 0.23 -0.04 1.46 1.79 1feeA1 LYS 38 HG3 0.01 0.06 -0.12 -0.04 1.46 1.37 1feeA1 LYS 38 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1feeA1 LYS 38 HD3 0.01 -0.15 0.04 -0.04 1.68 1.55 1feeA1 LYS 38 HE2 0.01 0.20 0.03 -0.04 2.99 3.19 1feeA1 LYS 38 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1feeA1 LYS 39 H 0.03 0.35 0.09 -0.55 8.42 8.34 1feeA1 LYS 39 HA 0.06 0.32 1.18 -0.75 4.32 5.13 1feeA1 LYS 39 HB2 0.03 -0.13 -0.04 -0.04 1.87 1.69 1feeA1 LYS 39 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.73 1feeA1 LYS 39 HG2 0.02 0.06 -0.08 -0.04 1.46 1.43 1feeA1 LYS 39 HG3 0.02 0.35 -0.40 -0.04 1.46 1.39 1feeA1 LYS 39 HD2 0.01 -0.08 -0.09 -0.04 1.69 1.48 1feeA1 LYS 39 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.48 1feeA1 LYS 39 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1feeA1 LYS 39 HE3 0.00 0.08 -0.03 -0.04 2.99 3.00 1feeA1 VAL 40 H 0.13 0.69 0.35 -0.55 8.24 8.86 1feeA1 VAL 40 HA 0.10 0.24 1.10 -0.75 4.13 4.81 1feeA1 VAL 40 HB 0.10 -0.04 0.05 -0.04 2.12 2.19 1feeA1 VAL 40 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1feeA1 VAL 40 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.68 1feeA1 CYS 41 H 0.14 0.48 0.33 -0.55 8.50 8.90 1feeA1 CYS 41 HA 0.19 0.35 1.15 -0.75 4.58 5.52 1feeA1 CYS 41 HB2 0.09 -0.07 0.12 -0.04 2.97 3.07 1feeA1 CYS 41 HB3 0.09 0.04 -0.05 -0.04 2.97 3.01 1feeA1 ILE 42 H 0.27 0.77 0.37 -0.55 8.25 9.11 1feeA1 ILE 42 HA 0.22 0.29 1.18 -0.75 4.18 5.12 1feeA1 ILE 42 HB 0.34 -0.05 -0.00 -0.04 1.89 2.14 1feeA1 ILE 42 HG12 0.12 0.04 -0.29 -0.04 1.49 1.32 1feeA1 ILE 42 HG13 0.22 -0.09 -0.65 -0.04 1.21 0.65 1feeA1 ILE 42 HG23 0.19 -0.00 -0.20 -0.04 0.93 0.88 1feeA1 ILE 42 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.52 1feeA1 GLU 43 H 0.16 0.64 0.38 -0.55 8.60 9.24 1feeA1 GLU 43 HA 0.11 0.31 1.08 -0.75 4.29 5.04 1feeA1 GLU 43 HB2 0.06 -0.05 0.23 -0.04 2.09 2.29 1feeA1 GLU 43 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 1feeA1 GLU 43 HG2 0.03 0.06 -0.07 -0.04 2.34 2.32 1feeA1 GLU 43 HG3 0.07 -0.06 -0.23 -0.04 2.34 2.08 1feeA1 SER 44 H 0.14 0.42 0.28 -0.55 8.46 8.75 1feeA1 SER 44 HA 0.05 0.11 0.56 -0.75 4.49 4.45 1feeA1 SER 44 HB2 0.10 0.30 0.36 -0.04 3.95 4.67 1feeA1 SER 44 HB3 0.17 -0.01 -0.08 -0.04 3.93 3.98 1feeA1 GLU 45 H -0.13 0.27 0.23 -0.55 8.60 8.42 1feeA1 GLU 45 HA -0.02 0.13 0.60 -0.75 4.29 4.25 1feeA1 GLU 45 HB2 -0.10 -0.00 0.15 -0.04 2.09 2.09 1feeA1 GLU 45 HB3 -0.21 0.02 0.03 -0.04 1.99 1.79 1feeA1 GLU 45 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.29 1feeA1 GLU 45 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.37 1feeA1 HIS 46 H -0.09 0.03 -0.25 -0.55 8.41 7.55 1feeA1 HIS 46 HA 0.02 0.05 0.49 -0.75 4.63 4.44 1feeA1 HIS 46 HB2 0.03 -0.00 -0.06 -0.04 3.26 3.19 1feeA1 HIS 46 HB3 0.00 -0.06 -0.01 -0.04 3.20 3.09 1feeA1 HIS 46 HD2 0.04 0.01 -0.07 -0.04 6.97 6.90 1feeA1 HIS 46 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1feeA1 SER 47 H 0.10 0.08 0.17 -0.55 8.46 8.26 1feeA1 SER 47 HA 0.04 0.21 0.48 -0.75 4.49 4.46 1feeA1 SER 47 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.03 1feeA1 SER 47 HB3 0.03 0.15 0.15 -0.04 3.93 4.22 1feeA1 MET 48 H -0.09 0.21 0.17 -0.55 8.47 8.21 1feeA1 MET 48 HA -0.29 0.14 0.38 -0.75 4.52 4.00 1feeA1 MET 48 HB2 -0.41 0.09 0.13 -0.04 2.15 1.91 1feeA1 MET 48 HB3 -0.23 -0.03 0.13 -0.04 2.03 1.86 1feeA1 MET 48 HG2 -0.47 -0.03 0.03 -0.04 2.63 2.12 1feeA1 MET 48 HG3 -1.13 0.05 0.01 -0.04 2.56 1.44 1feeA1 MET 48 HE3 -0.09 -0.02 -0.23 -0.04 2.10 1.72 1feeA1 ASP 49 H -0.08 0.09 -0.16 -0.55 8.40 7.70 1feeA1 ASP 49 HA -0.06 0.10 0.38 -0.75 4.63 4.30 1feeA1 ASP 49 HB2 -0.03 -0.03 0.04 -0.04 2.71 2.64 1feeA1 ASP 49 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 1feeA1 THR 50 H -0.03 0.06 -0.34 -0.55 8.28 7.43 1feeA1 THR 50 HA -0.05 0.08 0.39 -0.75 4.39 4.05 1feeA1 THR 50 HB 0.01 0.10 0.08 -0.04 4.32 4.47 1feeA1 THR 50 HG23 -0.16 0.03 -0.12 -0.04 1.22 0.93 1feeA1 LEU 51 H -0.04 0.48 -0.23 -0.55 8.37 8.04 1feeA1 LEU 51 HA -0.14 0.07 0.34 -0.75 4.35 3.86 1feeA1 LEU 51 HB2 0.06 0.07 0.07 -0.04 1.64 1.80 1feeA1 LEU 51 HB3 -0.20 -0.03 -0.09 -0.04 1.64 1.29 1feeA1 LEU 51 HG 0.05 0.13 -0.20 -0.04 1.64 1.58 1feeA1 LEU 51 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.91 1feeA1 LEU 51 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1feeA1 LEU 52 H -0.03 0.62 -0.13 -0.55 8.37 8.28 1feeA1 LEU 52 HA -0.12 0.01 0.33 -0.75 4.35 3.82 1feeA1 LEU 52 HB2 0.13 0.02 0.06 -0.04 1.64 1.81 1feeA1 LEU 52 HB3 -0.01 0.05 0.12 -0.04 1.64 1.77 1feeA1 LEU 52 HG 0.02 0.02 -0.21 -0.04 1.64 1.43 1feeA1 LEU 52 HD13 0.18 -0.00 -0.09 -0.04 0.93 0.98 1feeA1 LEU 52 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1feeA1 ALA 53 H -0.06 0.60 -0.15 -0.55 8.40 8.24 1feeA1 ALA 53 HA -0.04 0.01 0.38 -0.75 4.34 3.93 1feeA1 ALA 53 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 1feeA1 THR 54 H -0.11 0.49 -0.27 -0.55 8.28 7.84 1feeA1 THR 54 HA -0.09 0.02 0.37 -0.75 4.39 3.93 1feeA1 THR 54 HB -0.17 0.10 0.12 -0.04 4.32 4.33 1feeA1 THR 54 HG23 -0.13 -0.02 -0.19 -0.04 1.22 0.84 1feeA1 LEU 55 H -0.19 0.53 -0.19 -0.55 8.37 7.98 1feeA1 LEU 55 HA -0.14 0.02 0.41 -0.75 4.35 3.89 1feeA1 LEU 55 HB2 -0.24 0.09 0.08 -0.04 1.64 1.53 1feeA1 LEU 55 HB3 -0.16 -0.06 -0.07 -0.04 1.64 1.30 1feeA1 LEU 55 HG -0.38 0.14 -0.02 -0.04 1.64 1.34 1feeA1 LEU 55 HD13 -0.81 -0.03 -0.15 -0.04 0.93 -0.10 1feeA1 LEU 55 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.52 1feeA1 LYS 56 H -0.08 0.63 -0.11 -0.55 8.42 8.30 1feeA1 LYS 56 HA -0.03 0.10 0.46 -0.75 4.32 4.09 1feeA1 LYS 56 HB2 -0.03 0.06 0.11 -0.04 1.87 1.97 1feeA1 LYS 56 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1feeA1 LYS 56 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 1feeA1 LYS 56 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 1feeA1 LYS 56 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.51 1feeA1 LYS 56 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1feeA1 LYS 56 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 1feeA1 LYS 56 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1feeA1 LYS 57 H -0.06 0.45 -0.38 -0.55 8.42 7.88 1feeA1 LYS 57 HA -0.03 0.02 0.42 -0.75 4.32 3.96 1feeA1 LYS 57 HB2 -0.06 0.19 0.10 -0.04 1.87 2.06 1feeA1 LYS 57 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.69 1feeA1 LYS 57 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.33 1feeA1 LYS 57 HG3 -0.05 0.38 0.07 -0.04 1.46 1.82 1feeA1 LYS 57 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1feeA1 LYS 57 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1feeA1 LYS 57 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1feeA1 LYS 57 HE3 -0.04 -0.03 -0.11 -0.04 2.99 2.77 1feeA1 THR 58 H -0.05 0.35 -0.50 -0.55 8.28 7.54 1feeA1 THR 58 HA -0.04 0.06 0.39 -0.75 4.39 4.05 1feeA1 THR 58 HB -0.04 -0.08 0.05 -0.04 4.32 4.20 1feeA1 THR 58 HG23 -0.07 0.02 0.02 -0.04 1.22 1.15 1feeA1 GLY 59 H -0.03 0.46 -0.39 -0.55 8.43 7.92 1feeA1 GLY 59 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1feeA1 GLY 59 HA3 -0.02 0.08 0.59 -0.51 4.01 4.15 1feeA1 LYS 60 H -0.02 0.06 -0.28 -0.55 8.42 7.62 1feeA1 LYS 60 HA -0.01 0.13 0.68 -0.75 4.32 4.37 1feeA1 LYS 60 HB2 -0.02 0.02 -0.10 -0.04 1.87 1.72 1feeA1 LYS 60 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1feeA1 LYS 60 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.32 1feeA1 LYS 60 HG3 -0.02 0.03 -0.20 -0.04 1.46 1.23 1feeA1 LYS 60 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 1feeA1 LYS 60 HD3 -0.01 0.06 -0.13 -0.04 1.68 1.57 1feeA1 LYS 60 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1feeA1 LYS 60 HE3 -0.02 0.05 0.06 -0.04 2.99 3.04 1feeA1 THR 61 H 0.00 0.12 0.17 -0.55 8.28 8.03 1feeA1 THR 61 HA 0.01 0.11 0.57 -0.75 4.39 4.32 1feeA1 THR 61 HB 0.01 -0.08 0.18 -0.04 4.32 4.39 1feeA1 THR 61 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1feeA1 VAL 62 H 0.03 0.22 0.23 -0.55 8.24 8.16 1feeA1 VAL 62 HA 0.06 0.42 1.11 -0.75 4.13 4.97 1feeA1 VAL 62 HB 0.03 -0.02 -0.00 -0.04 2.12 2.09 1feeA1 VAL 62 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1feeA1 VAL 62 HG23 -0.02 0.03 -0.41 -0.04 0.95 0.51 1feeA1 SER 63 H 0.14 0.56 0.35 -0.55 8.46 8.97 1feeA1 SER 63 HA 0.12 0.10 0.70 -0.75 4.49 4.66 1feeA1 SER 63 HB2 0.06 0.03 0.09 -0.04 3.95 4.09 1feeA1 SER 63 HB3 0.06 0.05 -0.14 -0.04 3.93 3.85 1feeA1 TYR 64 H 0.19 0.16 0.17 -0.55 8.29 8.26 1feeA1 TYR 64 HA -0.25 0.12 0.83 -0.75 4.56 4.51 1feeA1 TYR 64 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.06 1feeA1 TYR 64 HB3 -0.06 0.01 0.14 -0.04 2.98 3.04 1feeA1 TYR 64 HD2 -0.76 0.02 -0.04 -0.04 7.15 6.33 1feeA1 TYR 64 HE2 -0.22 -0.01 -0.00 -0.04 6.85 6.57 1feeA1 LEU 65 H -0.62 0.66 0.48 -0.55 8.37 8.34 1feeA1 LEU 65 HA -0.19 0.18 0.88 -0.75 4.35 4.47 1feeA1 LEU 65 HB2 -0.24 0.04 -0.06 -0.04 1.64 1.33 1feeA1 LEU 65 HB3 -0.15 -0.02 -0.01 -0.04 1.64 1.42 1feeA1 LEU 65 HG -0.08 -0.05 -0.17 -0.04 1.64 1.31 1feeA1 LEU 65 HD13 -0.03 0.00 -0.20 -0.04 0.93 0.65 1feeA1 LEU 65 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 1feeA1 GLY 66 H -1.32 0.22 0.30 -0.55 8.43 7.09 1feeA1 GLY 66 HA2 -0.42 0.01 0.29 -0.51 4.01 3.39 1feeA1 GLY 66 HA3 -0.26 0.21 0.87 -0.51 4.01 4.32 1feeA1 LEU 67 H -0.09 0.29 0.22 -0.55 8.37 8.24 1feeA1 LEU 67 HA -0.10 0.28 0.84 -0.75 4.35 4.62 1feeA1 LEU 67 HB2 -0.12 0.03 -0.05 -0.04 1.64 1.46 1feeA1 LEU 67 HB3 -0.01 0.01 -0.14 -0.04 1.64 1.45 1feeA1 LEU 67 HG -0.00 0.02 -0.06 -0.04 1.64 1.55 1feeA1 LEU 67 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 1feeA1 LEU 67 HD23 0.16 -0.03 -0.08 -0.04 0.89 0.90 1feeA1 GLU 68 H -0.07 0.51 0.20 -0.55 8.60 8.70 1feeA1 GLU 68 HA -0.04 0.24 0.72 -0.75 4.29 4.46 1feeA1 GLU 68 HB2 -0.03 0.02 0.06 -0.04 2.09 2.11 1feeA1 GLU 68 HB3 -0.02 0.02 0.06 -0.04 1.99 2.00 1feeA1 GLU 68 HG2 -0.05 -0.06 -0.44 -0.04 2.34 1.76 1feeA1 GLU 68 HG3 -0.03 0.00 -0.10 -0.04 2.34 2.17