============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -3.911 11.529 29.321 -99.200 -91.000 PHE 19 1.000 5.103 3.534 19.500 -99.200 -91.000 TYR 20 0.840 6.033 7.457 17.035 -99.200 -91.000 TYR 32 0.840 5.532 -0.027 6.465 -99.200 -91.000 PHE 33 1.000 6.493 5.175 11.487 -99.200 -91.000 PHE 46 1.000 -0.201 13.880 24.853 -99.200 -91.000 PHE 48 1.000 -5.785 6.778 17.955 -99.200 -91.000 TYR 51 0.840 -11.157 9.463 20.724 -99.200 -91.000 TRP 59 1.040 -7.918 10.692 15.821 -99.200 -91.000 TRP6 59 1.020 -5.777 11.701 15.848 -99.200 -91.000 HIS 68 0.900 -2.279 3.378 10.466 -99.200 -91.000 HIS 74 0.900 -1.777 -3.008 0.407 -99.200 -91.000 HIS 79 0.900 4.476 -4.923 8.312 -99.200 -91.000 PHE 80 1.000 -2.238 -4.065 15.871 -99.200 -91.000 HIS 86 0.900 9.503 -1.915 18.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlyA1 SER 1 HA 0.00 0.01 0.24 -0.75 4.49 3.99 1dlyA1 SER 1 HB2 0.03 0.11 0.13 -0.04 3.95 4.18 1dlyA1 SER 1 HB3 0.03 0.10 0.12 -0.04 3.93 4.13 1dlyA1 LEU 2 H -0.00 0.25 0.16 -0.55 8.37 8.23 1dlyA1 LEU 2 HA -0.02 0.04 0.45 -0.75 4.35 4.07 1dlyA1 LEU 2 HB2 -0.03 0.01 0.13 -0.04 1.64 1.71 1dlyA1 LEU 2 HB3 -0.02 0.14 0.19 -0.04 1.64 1.91 1dlyA1 LEU 2 HG -0.04 -0.01 -0.14 -0.04 1.64 1.41 1dlyA1 LEU 2 HD13 -0.03 0.00 0.06 -0.04 0.93 0.92 1dlyA1 LEU 2 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 1dlyA1 PHE 3 H 0.12 0.54 -0.10 -0.55 8.34 8.34 1dlyA1 PHE 3 HA -0.08 0.03 0.28 -0.75 4.62 4.09 1dlyA1 PHE 3 HB2 -0.11 0.02 -0.22 -0.04 3.15 2.81 1dlyA1 PHE 3 HB3 -0.06 0.05 -0.19 -0.04 3.06 2.82 1dlyA1 PHE 3 HD2 -0.10 0.06 -0.13 -0.04 7.28 7.07 1dlyA1 PHE 3 HE2 -0.17 0.01 -0.08 -0.04 7.38 7.10 1dlyA1 PHE 3 HZ 0.17 -0.03 -0.13 -0.04 7.32 7.29 1dlyA1 ALA 4 H 0.13 0.22 -0.34 -0.55 8.40 7.85 1dlyA1 ALA 4 HA -0.10 -0.07 0.46 -0.75 4.34 3.87 1dlyA1 ALA 4 HB3 0.05 0.07 0.06 -0.04 1.41 1.55 1dlyA1 LYS 5 H -0.02 0.63 -0.03 -0.55 8.42 8.45 1dlyA1 LYS 5 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1dlyA1 LYS 5 HB2 -0.03 0.06 0.20 -0.04 1.87 2.06 1dlyA1 LYS 5 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.65 1dlyA1 LYS 5 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1dlyA1 LYS 5 HG3 -0.01 0.07 0.03 -0.04 1.46 1.51 1dlyA1 LYS 5 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1dlyA1 LYS 5 HD3 -0.01 0.00 -0.12 -0.04 1.68 1.51 1dlyA1 LYS 5 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1dlyA1 LYS 5 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1dlyA1 LEU 6 H -0.10 0.54 -0.29 -0.55 8.37 7.98 1dlyA1 LEU 6 HA -0.07 0.04 0.44 -0.75 4.35 3.99 1dlyA1 LEU 6 HB2 -0.18 0.10 0.06 -0.04 1.64 1.58 1dlyA1 LEU 6 HB3 -0.12 -0.07 -0.00 -0.04 1.64 1.41 1dlyA1 LEU 6 HG -0.07 0.13 0.01 -0.04 1.64 1.67 1dlyA1 LEU 6 HD13 -0.07 -0.04 -0.12 -0.04 0.93 0.66 1dlyA1 LEU 6 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 1dlyA1 GLY 7 H -0.15 0.36 -0.42 -0.55 8.43 7.67 1dlyA1 GLY 7 HA2 -0.09 0.05 0.28 -0.51 4.01 3.74 1dlyA1 GLY 7 HA3 -0.10 0.16 0.94 -0.51 4.01 4.51 1dlyA1 GLY 8 H -0.41 0.49 0.18 -0.55 8.43 8.15 1dlyA1 GLY 8 HA2 -1.15 0.08 0.19 -0.51 4.01 2.61 1dlyA1 GLY 8 HA3 -0.24 0.03 0.41 -0.51 4.01 3.71 1dlyA1 ARG 9 H 0.07 0.17 0.15 -0.55 8.46 8.30 1dlyA1 ARG 9 HA 0.53 0.05 0.34 -0.75 4.34 4.50 1dlyA1 ARG 9 HB2 0.33 0.04 0.14 -0.04 1.90 2.37 1dlyA1 ARG 9 HB3 0.13 -0.01 0.15 -0.04 1.80 2.03 1dlyA1 ARG 9 HG2 0.05 0.00 -0.24 -0.04 1.67 1.45 1dlyA1 ARG 9 HG3 0.14 0.00 0.00 -0.04 1.67 1.77 1dlyA1 ARG 9 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 1dlyA1 ARG 9 HD3 0.10 0.02 0.01 -0.04 3.22 3.30 1dlyA1 GLU 10 H 0.03 0.17 -0.05 -0.55 8.60 8.20 1dlyA1 GLU 10 HA 0.04 0.03 0.39 -0.75 4.29 3.99 1dlyA1 GLU 10 HB2 -0.01 0.10 0.10 -0.04 2.09 2.24 1dlyA1 GLU 10 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1dlyA1 GLU 10 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 1dlyA1 GLU 10 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1dlyA1 ALA 11 H -0.05 0.29 -0.43 -0.55 8.40 7.66 1dlyA1 ALA 11 HA -0.02 0.06 0.43 -0.75 4.34 4.07 1dlyA1 ALA 11 HB3 -0.10 0.03 -0.10 -0.04 1.41 1.21 1dlyA1 VAL 12 H -0.04 0.63 -0.15 -0.55 8.24 8.13 1dlyA1 VAL 12 HA -0.00 0.04 0.41 -0.75 4.13 3.83 1dlyA1 VAL 12 HB 0.19 0.04 -0.01 -0.04 2.12 2.30 1dlyA1 VAL 12 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.71 1dlyA1 VAL 12 HG23 -0.22 0.04 -0.09 -0.04 0.95 0.64 1dlyA1 GLU 13 H 0.24 0.62 -0.19 -0.55 8.60 8.72 1dlyA1 GLU 13 HA 0.28 -0.01 0.40 -0.75 4.29 4.21 1dlyA1 GLU 13 HB2 0.07 0.13 0.16 -0.04 2.09 2.41 1dlyA1 GLU 13 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.92 1dlyA1 GLU 13 HG2 -0.22 -0.06 0.01 -0.04 2.34 2.03 1dlyA1 GLU 13 HG3 -0.05 0.10 0.04 -0.04 2.34 2.39 1dlyA1 ALA 14 H 0.07 0.52 -0.19 -0.55 8.40 8.25 1dlyA1 ALA 14 HA 0.05 -0.02 0.41 -0.75 4.34 4.02 1dlyA1 ALA 14 HB3 0.02 0.04 0.11 -0.04 1.41 1.55 1dlyA1 ALA 15 H 0.04 0.56 -0.18 -0.55 8.40 8.27 1dlyA1 ALA 15 HA 0.03 0.04 0.39 -0.75 4.34 4.05 1dlyA1 ALA 15 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1dlyA1 VAL 16 H 0.11 0.68 -0.09 -0.55 8.24 8.39 1dlyA1 VAL 16 HA 0.12 -0.02 0.36 -0.75 4.13 3.83 1dlyA1 VAL 16 HB 0.24 0.12 0.15 -0.04 2.12 2.59 1dlyA1 VAL 16 HG13 0.40 0.02 -0.04 -0.04 0.97 1.31 1dlyA1 VAL 16 HG23 0.15 0.01 -0.03 -0.04 0.95 1.04 1dlyA1 ASP 17 H 0.13 0.53 -0.27 -0.55 8.40 8.25 1dlyA1 ASP 17 HA 0.15 -0.02 0.42 -0.75 4.63 4.44 1dlyA1 ASP 17 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 1dlyA1 ASP 17 HB3 0.07 0.12 0.14 -0.04 2.70 2.98 1dlyA1 LYS 18 H 0.07 0.61 -0.03 -0.55 8.42 8.52 1dlyA1 LYS 18 HA 0.02 0.00 0.44 -0.75 4.32 4.03 1dlyA1 LYS 18 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1dlyA1 LYS 18 HB3 0.05 0.10 0.15 -0.04 1.79 2.05 1dlyA1 LYS 18 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.25 1dlyA1 LYS 18 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1dlyA1 LYS 18 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 1dlyA1 LYS 18 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1dlyA1 LYS 18 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1dlyA1 LYS 18 HE3 0.01 0.06 -0.10 -0.04 2.99 2.92 1dlyA1 PHE 19 H 0.15 0.67 -0.18 -0.55 8.34 8.43 1dlyA1 PHE 19 HA -0.12 0.02 0.37 -0.75 4.62 4.14 1dlyA1 PHE 19 HB2 -0.13 0.04 0.05 -0.04 3.15 3.07 1dlyA1 PHE 19 HB3 -0.22 0.12 0.18 -0.04 3.06 3.10 1dlyA1 PHE 19 HD2 -0.55 0.03 -0.16 -0.04 7.28 6.56 1dlyA1 PHE 19 HE2 -0.34 0.07 -0.03 -0.04 7.38 7.04 1dlyA1 PHE 19 HZ -0.14 -0.02 -0.06 -0.04 7.32 7.05 1dlyA1 TYR 20 H 0.02 0.62 -0.10 -0.55 8.29 8.28 1dlyA1 TYR 20 HA -0.55 -0.02 0.48 -0.75 4.56 3.72 1dlyA1 TYR 20 HB2 -0.06 0.16 0.14 -0.04 3.06 3.26 1dlyA1 TYR 20 HB3 -0.18 -0.06 0.06 -0.04 2.98 2.75 1dlyA1 TYR 20 HD2 -0.26 0.04 0.01 -0.04 7.15 6.90 1dlyA1 TYR 20 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.66 1dlyA1 ASN 21 H -0.03 0.41 -0.38 -0.55 8.53 7.98 1dlyA1 ASN 21 HA -0.05 0.01 0.48 -0.75 4.76 4.44 1dlyA1 ASN 21 HB2 -0.03 0.18 0.17 -0.04 2.88 3.16 1dlyA1 ASN 21 HB3 -0.04 -0.05 -0.00 -0.04 2.79 2.66 1dlyA1 ASN 21 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.88 1dlyA1 ASN 21 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1dlyA1 LYS 22 H -0.18 0.48 -0.16 -0.55 8.42 8.00 1dlyA1 LYS 22 HA -0.20 0.04 0.46 -0.75 4.32 3.86 1dlyA1 LYS 22 HB2 -0.35 0.18 0.19 -0.04 1.87 1.86 1dlyA1 LYS 22 HB3 -0.63 -0.09 -0.01 -0.04 1.79 1.02 1dlyA1 LYS 22 HG2 -0.06 -0.06 0.01 -0.04 1.46 1.31 1dlyA1 LYS 22 HG3 -0.07 0.11 0.05 -0.04 1.46 1.50 1dlyA1 LYS 22 HD2 0.06 0.05 -0.01 -0.04 1.69 1.75 1dlyA1 LYS 22 HD3 0.15 -0.08 0.03 -0.04 1.68 1.74 1dlyA1 LYS 22 HE2 0.02 0.01 -0.09 -0.04 2.99 2.90 1dlyA1 LYS 22 HE3 0.06 -0.04 -0.20 -0.04 2.99 2.77 1dlyA1 ILE 23 H -0.49 0.51 -0.04 -0.55 8.25 7.68 1dlyA1 ILE 23 HA -0.38 -0.02 0.34 -0.75 4.18 3.36 1dlyA1 ILE 23 HB -0.40 0.07 0.15 -0.04 1.89 1.67 1dlyA1 ILE 23 HG12 -1.18 0.27 0.00 -0.04 1.49 0.53 1dlyA1 ILE 23 HG13 -1.25 -0.05 -0.08 -0.04 1.21 -0.21 1dlyA1 ILE 23 HG23 -0.53 -0.02 -0.21 -0.04 0.93 0.13 1dlyA1 ILE 23 HD13 -0.27 -0.02 -0.05 -0.04 0.88 0.51 1dlyA1 VAL 24 H -0.18 0.53 -0.19 -0.55 8.24 7.84 1dlyA1 VAL 24 HA -0.05 0.03 0.38 -0.75 4.13 3.72 1dlyA1 VAL 24 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 1dlyA1 VAL 24 HG13 -0.11 0.02 0.05 -0.04 0.97 0.89 1dlyA1 VAL 24 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.87 1dlyA1 ALA 25 H -0.13 0.35 -0.59 -0.55 8.40 7.49 1dlyA1 ALA 25 HA -0.03 0.11 0.75 -0.75 4.34 4.41 1dlyA1 ALA 25 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.42 1dlyA1 ASP 26 H -0.06 0.43 -0.28 -0.55 8.40 7.94 1dlyA1 ASP 26 HA 0.04 0.21 0.95 -0.75 4.63 5.06 1dlyA1 ASP 26 HB2 -0.01 0.11 0.03 -0.04 2.71 2.80 1dlyA1 ASP 26 HB3 0.01 0.08 0.23 -0.04 2.70 2.99 1dlyA1 PRO 27 HA 0.06 0.04 0.37 -0.51 4.44 4.40 1dlyA1 PRO 27 HB2 0.05 0.01 0.01 -0.04 2.28 2.30 1dlyA1 PRO 27 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1dlyA1 PRO 27 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1dlyA1 PRO 27 HG3 0.02 0.08 0.02 -0.04 2.03 2.11 1dlyA1 PRO 27 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1dlyA1 PRO 27 HD3 0.03 0.52 0.23 -0.04 3.65 4.39 1dlyA1 THR 28 H 0.10 0.10 -0.39 -0.55 8.28 7.55 1dlyA1 THR 28 HA 0.14 0.09 0.42 -0.75 4.39 4.28 1dlyA1 THR 28 HB 0.15 0.01 -0.01 -0.04 4.32 4.42 1dlyA1 THR 28 HG23 0.14 0.00 -0.10 -0.04 1.22 1.22 1dlyA1 VAL 29 H 0.18 0.37 -0.14 -0.55 8.24 8.10 1dlyA1 VAL 29 HA 0.43 0.22 0.96 -0.75 4.13 4.99 1dlyA1 VAL 29 HB 0.34 -0.02 0.05 -0.04 2.12 2.45 1dlyA1 VAL 29 HG13 0.26 -0.02 -0.19 -0.04 0.97 0.98 1dlyA1 VAL 29 HG23 0.17 0.02 -0.06 -0.04 0.95 1.04 1dlyA1 SER 30 H 0.15 0.49 0.18 -0.55 8.46 8.73 1dlyA1 SER 30 HA 0.27 0.04 0.25 -0.75 4.49 4.30 1dlyA1 SER 30 HB2 0.06 0.01 0.02 -0.04 3.95 4.01 1dlyA1 SER 30 HB3 0.05 0.16 -0.02 -0.04 3.93 4.08 1dlyA1 THR 31 H 0.08 0.18 -0.27 -0.55 8.28 7.72 1dlyA1 THR 31 HA 0.02 0.07 0.41 -0.75 4.39 4.14 1dlyA1 THR 31 HB -0.15 0.06 0.01 -0.04 4.32 4.20 1dlyA1 THR 31 HG23 -0.11 0.01 -0.00 -0.04 1.22 1.07 1dlyA1 TYR 32 H 0.15 0.34 -0.34 -0.55 8.29 7.89 1dlyA1 TYR 32 HA -0.12 0.09 0.40 -0.75 4.56 4.18 1dlyA1 TYR 32 HB2 -0.22 0.19 0.09 -0.04 3.06 3.08 1dlyA1 TYR 32 HB3 -0.43 -0.04 0.02 -0.04 2.98 2.49 1dlyA1 TYR 32 HD2 -0.08 0.01 0.05 -0.04 7.15 7.09 1dlyA1 TYR 32 HE2 -0.23 0.05 -0.20 -0.04 6.85 6.42 1dlyA1 PHE 33 H 0.30 0.41 -0.46 -0.55 8.34 8.04 1dlyA1 PHE 33 HA 0.05 0.13 0.74 -0.75 4.62 4.78 1dlyA1 PHE 33 HB2 0.03 0.16 0.04 -0.04 3.15 3.35 1dlyA1 PHE 33 HB3 0.00 -0.09 0.13 -0.04 3.06 3.06 1dlyA1 PHE 33 HD2 0.05 0.04 -0.06 -0.04 7.28 7.27 1dlyA1 PHE 33 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.36 1dlyA1 PHE 33 HZ 0.18 -0.02 -0.08 -0.04 7.32 7.36 1dlyA1 SER 34 H 0.06 0.48 -0.33 -0.55 8.46 8.12 1dlyA1 SER 34 HA 0.06 0.06 0.37 -0.75 4.49 4.23 1dlyA1 SER 34 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1dlyA1 SER 34 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 1dlyA1 ASN 35 H 0.02 0.16 -0.35 -0.55 8.53 7.81 1dlyA1 ASN 35 HA 0.01 0.21 0.87 -0.75 4.76 5.09 1dlyA1 ASN 35 HB2 -0.00 0.04 0.03 -0.04 2.88 2.90 1dlyA1 ASN 35 HB3 0.00 -0.04 0.18 -0.04 2.79 2.89 1dlyA1 ASN 35 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 1dlyA1 ASN 35 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1dlyA1 THR 36 H 0.07 0.55 -0.29 -0.55 8.28 8.06 1dlyA1 THR 36 HA 0.03 0.13 0.87 -0.75 4.39 4.67 1dlyA1 THR 36 HB 0.20 0.13 0.07 -0.04 4.32 4.67 1dlyA1 THR 36 HG23 0.10 -0.03 -0.23 -0.04 1.22 1.02 1dlyA1 ASP 37 H 0.02 0.17 0.14 -0.55 8.40 8.18 1dlyA1 ASP 37 HA 0.00 0.17 0.67 -0.75 4.63 4.72 1dlyA1 ASP 37 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 1dlyA1 ASP 37 HB3 0.01 -0.04 0.25 -0.04 2.70 2.88 1dlyA1 MET 38 H -0.03 0.32 0.18 -0.55 8.47 8.39 1dlyA1 MET 38 HA -0.16 0.06 0.33 -0.75 4.52 3.99 1dlyA1 MET 38 HB2 -0.06 0.01 0.08 -0.04 2.15 2.14 1dlyA1 MET 38 HB3 -0.15 0.02 0.08 -0.04 2.03 1.94 1dlyA1 MET 38 HG2 -0.03 0.13 0.10 -0.04 2.63 2.78 1dlyA1 MET 38 HG3 -0.09 0.05 0.03 -0.04 2.56 2.51 1dlyA1 MET 38 HE3 -0.63 -0.01 -0.01 -0.04 2.10 1.41 1dlyA1 LYS 39 H -0.03 0.08 -0.28 -0.55 8.42 7.64 1dlyA1 LYS 39 HA -0.01 0.18 0.64 -0.75 4.32 4.37 1dlyA1 LYS 39 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1dlyA1 LYS 39 HB3 0.00 0.05 0.00 -0.04 1.79 1.80 1dlyA1 LYS 39 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.47 1dlyA1 LYS 39 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1dlyA1 LYS 39 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1dlyA1 LYS 39 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1dlyA1 LYS 39 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1dlyA1 LYS 39 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1dlyA1 VAL 40 H -0.01 0.11 -0.11 -0.55 8.24 7.68 1dlyA1 VAL 40 HA 0.03 0.09 0.47 -0.75 4.13 3.96 1dlyA1 VAL 40 HB 0.01 0.13 0.18 -0.04 2.12 2.41 1dlyA1 VAL 40 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 1dlyA1 VAL 40 HG23 0.01 -0.00 0.05 -0.04 0.95 0.98 1dlyA1 GLN 41 H -0.05 0.44 -0.13 -0.55 8.47 8.18 1dlyA1 GLN 41 HA 0.03 0.03 0.37 -0.75 4.36 4.04 1dlyA1 GLN 41 HB2 -0.07 0.05 -0.00 -0.04 2.15 2.09 1dlyA1 GLN 41 HB3 -0.43 0.08 0.03 -0.04 2.02 1.65 1dlyA1 GLN 41 HG2 -0.20 0.05 -0.07 -0.04 2.40 2.15 1dlyA1 GLN 41 HG3 -0.40 -0.02 -0.14 -0.04 2.39 1.79 1dlyA1 GLN 41 HE21 0.23 0.03 -0.04 -0.04 6.97 7.14 1dlyA1 GLN 41 HE22 0.44 0.01 -0.05 -0.04 7.69 8.05 1dlyA1 ARG 42 H -0.09 0.38 -0.39 -0.55 8.46 7.81 1dlyA1 ARG 42 HA 0.27 0.03 0.38 -0.75 4.34 4.26 1dlyA1 ARG 42 HB2 0.05 0.10 0.16 -0.04 1.90 2.17 1dlyA1 ARG 42 HB3 0.15 -0.04 -0.03 -0.04 1.80 1.83 1dlyA1 ARG 42 HG2 0.30 0.01 -0.06 -0.04 1.67 1.88 1dlyA1 ARG 42 HG3 -0.04 0.19 0.13 -0.04 1.67 1.91 1dlyA1 ARG 42 HD2 0.03 -0.05 0.02 -0.04 3.22 3.17 1dlyA1 ARG 42 HD3 0.08 -0.04 -0.00 -0.04 3.22 3.22 1dlyA1 SER 43 H 0.08 0.38 -0.39 -0.55 8.46 7.99 1dlyA1 SER 43 HA 0.14 0.01 0.39 -0.75 4.49 4.29 1dlyA1 SER 43 HB2 0.06 0.05 0.13 -0.04 3.95 4.15 1dlyA1 SER 43 HB3 0.09 0.14 0.20 -0.04 3.93 4.32 1dlyA1 LYS 44 H 0.17 0.60 -0.04 -0.55 8.42 8.59 1dlyA1 LYS 44 HA 0.37 0.00 0.43 -0.75 4.32 4.37 1dlyA1 LYS 44 HB2 0.21 0.09 0.14 -0.04 1.87 2.27 1dlyA1 LYS 44 HB3 0.41 -0.06 0.02 -0.04 1.79 2.12 1dlyA1 LYS 44 HG2 0.21 -0.05 0.02 -0.04 1.46 1.60 1dlyA1 LYS 44 HG3 0.14 0.15 0.05 -0.04 1.46 1.76 1dlyA1 LYS 44 HD2 0.13 0.02 -0.05 -0.04 1.69 1.75 1dlyA1 LYS 44 HD3 0.21 -0.04 -0.00 -0.04 1.68 1.81 1dlyA1 LYS 44 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1dlyA1 LYS 44 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.98 1dlyA1 GLN 45 H 0.26 0.68 -0.14 -0.55 8.47 8.73 1dlyA1 GLN 45 HA 0.17 -0.01 0.39 -0.75 4.36 4.16 1dlyA1 GLN 45 HB2 0.47 0.07 0.08 -0.04 2.15 2.73 1dlyA1 GLN 45 HB3 0.42 0.08 0.09 -0.04 2.02 2.57 1dlyA1 GLN 45 HG2 0.21 0.03 -0.04 -0.04 2.40 2.55 1dlyA1 GLN 45 HG3 0.10 -0.05 -0.12 -0.04 2.39 2.29 1dlyA1 GLN 45 HE21 0.18 0.00 -0.05 -0.04 6.97 7.07 1dlyA1 GLN 45 HE22 0.47 0.03 -0.04 -0.04 7.69 8.10 1dlyA1 PHE 46 H 0.36 0.60 -0.19 -0.55 8.34 8.56 1dlyA1 PHE 46 HA 0.12 0.01 0.37 -0.75 4.62 4.36 1dlyA1 PHE 46 HB2 0.13 0.07 0.08 -0.04 3.15 3.39 1dlyA1 PHE 46 HB3 0.14 0.14 0.13 -0.04 3.06 3.42 1dlyA1 PHE 46 HD2 0.12 0.05 -0.32 -0.04 7.28 7.09 1dlyA1 PHE 46 HE2 0.12 0.04 -0.05 -0.04 7.38 7.45 1dlyA1 PHE 46 HZ 0.31 -0.07 -0.03 -0.04 7.32 7.49 1dlyA1 ALA 47 H 0.40 0.50 -0.19 -0.55 8.40 8.56 1dlyA1 ALA 47 HA 0.29 0.00 0.39 -0.75 4.34 4.27 1dlyA1 ALA 47 HB3 0.50 0.02 0.12 -0.04 1.41 2.00 1dlyA1 PHE 48 H 0.08 0.60 -0.12 -0.55 8.34 8.34 1dlyA1 PHE 48 HA -0.66 -0.00 0.47 -0.75 4.62 3.67 1dlyA1 PHE 48 HB2 -1.72 -0.01 0.08 -0.04 3.15 1.47 1dlyA1 PHE 48 HB3 -0.46 0.08 0.15 -0.04 3.06 2.80 1dlyA1 PHE 48 HD2 -1.39 0.00 -0.07 -0.04 7.28 5.78 1dlyA1 PHE 48 HE2 -0.18 0.01 -0.05 -0.04 7.38 7.11 1dlyA1 PHE 48 HZ -0.08 0.02 -0.03 -0.04 7.32 7.19 1dlyA1 LEU 49 H -0.07 0.77 -0.02 -0.55 8.37 8.50 1dlyA1 LEU 49 HA -0.37 -0.00 0.38 -0.75 4.35 3.61 1dlyA1 LEU 49 HB2 -0.16 0.11 0.10 -0.04 1.64 1.66 1dlyA1 LEU 49 HB3 -0.15 -0.06 -0.03 -0.04 1.64 1.37 1dlyA1 LEU 49 HG 0.04 0.09 0.06 -0.04 1.64 1.79 1dlyA1 LEU 49 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1dlyA1 LEU 49 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1dlyA1 ALA 50 H -0.31 0.69 -0.25 -0.55 8.40 7.99 1dlyA1 ALA 50 HA -0.48 -0.04 0.30 -0.75 4.34 3.37 1dlyA1 ALA 50 HB3 -0.45 0.04 -0.02 -0.04 1.41 0.94 1dlyA1 TYR 51 H -0.10 0.44 -0.33 -0.55 8.29 7.75 1dlyA1 TYR 51 HA -0.17 0.11 0.47 -0.75 4.56 4.22 1dlyA1 TYR 51 HB2 0.01 0.08 -0.17 -0.04 3.06 2.95 1dlyA1 TYR 51 HB3 -0.26 0.18 0.16 -0.04 2.98 3.01 1dlyA1 TYR 51 HD2 -0.23 0.10 -0.21 -0.04 7.15 6.77 1dlyA1 TYR 51 HE2 0.03 0.05 -0.03 -0.04 6.85 6.87 1dlyA1 ALA 52 H -0.56 0.64 0.03 -0.55 8.40 7.97 1dlyA1 ALA 52 HA -0.68 0.04 0.37 -0.75 4.34 3.32 1dlyA1 ALA 52 HB3 -0.63 -0.01 0.05 -0.04 1.41 0.78 1dlyA1 LEU 53 H -0.27 0.55 -0.36 -0.55 8.37 7.75 1dlyA1 LEU 53 HA -0.12 0.15 0.74 -0.75 4.35 4.36 1dlyA1 LEU 53 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 1dlyA1 LEU 53 HB3 0.03 -0.18 0.05 -0.04 1.64 1.50 1dlyA1 LEU 53 HG -0.15 0.07 -0.04 -0.04 1.64 1.48 1dlyA1 LEU 53 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1dlyA1 LEU 53 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.70 1dlyA1 GLY 54 H -0.26 0.50 -0.32 -0.55 8.43 7.80 1dlyA1 GLY 54 HA2 -0.16 0.14 0.33 -0.51 4.01 3.81 1dlyA1 GLY 54 HA3 -0.08 -0.00 0.56 -0.51 4.01 3.97 1dlyA1 GLY 55 H -0.35 0.77 0.15 -0.55 8.43 8.45 1dlyA1 GLY 55 HA2 -0.24 0.15 0.81 -0.51 4.01 4.21 1dlyA1 GLY 55 HA3 -1.39 -0.09 0.26 -0.51 4.01 2.28 1dlyA1 ALA 56 H -0.21 0.34 -0.03 -0.55 8.40 7.95 1dlyA1 ALA 56 HA -0.07 0.12 0.75 -0.75 4.34 4.39 1dlyA1 ALA 56 HB3 -0.02 -0.00 -0.15 -0.04 1.41 1.20 1dlyA1 SER 57 H 0.02 0.12 0.10 -0.55 8.46 8.16 1dlyA1 SER 57 HA 0.07 0.11 0.38 -0.75 4.49 4.29 1dlyA1 SER 57 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1dlyA1 SER 57 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 1dlyA1 GLU 58 H 0.07 0.13 -0.08 -0.55 8.60 8.17 1dlyA1 GLU 58 HA -0.19 0.20 0.57 -0.75 4.29 4.12 1dlyA1 GLU 58 HB2 -0.13 -0.00 0.03 -0.04 2.09 1.95 1dlyA1 GLU 58 HB3 -0.02 0.13 -0.18 -0.04 1.99 1.89 1dlyA1 GLU 58 HG2 -0.00 -0.12 -0.12 -0.04 2.34 2.06 1dlyA1 GLU 58 HG3 -0.05 -0.02 -0.28 -0.04 2.34 1.95 1dlyA1 TRP 59 H -0.42 0.29 0.11 -0.55 7.97 7.40 1dlyA1 TRP 59 HA -0.13 0.12 0.77 -0.75 4.62 4.62 1dlyA1 TRP 59 HB2 -0.26 0.08 0.00 -0.04 3.23 3.01 1dlyA1 TRP 59 HB3 -0.69 0.02 0.11 -0.04 3.23 2.63 1dlyA1 TRP 59 HD1 0.11 -0.01 -0.12 -0.04 7.22 7.16 1dlyA1 TRP 59 HE1 0.07 0.46 -0.31 -0.04 10.20 10.38 1dlyA1 TRP 59 HE3 0.11 0.12 -0.14 -0.04 7.59 7.64 1dlyA1 TRP 59 HZ2 0.02 0.07 -0.04 -0.04 7.44 7.45 1dlyA1 TRP 59 HZ3 0.15 0.03 0.00 -0.04 7.13 7.28 1dlyA1 TRP 59 HH2 0.10 0.00 0.01 -0.04 7.19 7.26 1dlyA1 LYS 60 H -0.42 0.14 0.04 -0.55 8.42 7.63 1dlyA1 LYS 60 HA -0.42 0.28 0.95 -0.75 4.32 4.38 1dlyA1 LYS 60 HB2 -0.26 -0.02 0.03 -0.04 1.87 1.58 1dlyA1 LYS 60 HB3 -0.24 0.03 0.15 -0.04 1.79 1.68 1dlyA1 LYS 60 HG2 -0.16 0.07 -0.14 -0.04 1.46 1.20 1dlyA1 LYS 60 HG3 -0.13 -0.06 -0.25 -0.04 1.46 0.97 1dlyA1 LYS 60 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.51 1dlyA1 LYS 60 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.54 1dlyA1 LYS 60 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 1dlyA1 LYS 60 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.78 1dlyA1 GLY 61 H -2.86 -0.02 -0.20 -0.55 8.43 4.81 1dlyA1 GLY 61 HA2 -0.58 0.14 0.56 -0.51 4.01 3.63 1dlyA1 GLY 61 HA3 -1.35 -0.01 0.31 -0.51 4.01 2.45 1dlyA1 LYS 62 H 0.04 0.08 0.08 -0.55 8.42 8.06 1dlyA1 LYS 62 HA -0.01 0.08 0.44 -0.75 4.32 4.08 1dlyA1 LYS 62 HB2 0.11 -0.01 0.01 -0.04 1.87 1.93 1dlyA1 LYS 62 HB3 0.04 0.01 -0.02 -0.04 1.79 1.78 1dlyA1 LYS 62 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1dlyA1 LYS 62 HG3 0.00 -0.07 0.05 -0.04 1.46 1.40 1dlyA1 LYS 62 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1dlyA1 LYS 62 HD3 -0.01 0.06 -0.13 -0.04 1.68 1.56 1dlyA1 LYS 62 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1dlyA1 LYS 62 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1dlyA1 ASP 63 H 0.09 0.09 0.16 -0.55 8.40 8.19 1dlyA1 ASP 63 HA 0.34 0.14 0.47 -0.75 4.63 4.82 1dlyA1 ASP 63 HB2 0.14 0.01 0.13 -0.04 2.71 2.94 1dlyA1 ASP 63 HB3 0.12 0.12 0.14 -0.04 2.70 3.04 1dlyA1 MET 64 H 0.15 0.18 0.13 -0.55 8.47 8.37 1dlyA1 MET 64 HA 0.11 0.11 0.24 -0.75 4.52 4.23 1dlyA1 MET 64 HB2 0.08 -0.04 0.07 -0.04 2.15 2.22 1dlyA1 MET 64 HB3 0.07 0.05 -0.06 -0.04 2.03 2.04 1dlyA1 MET 64 HG2 -0.10 -0.02 0.08 -0.04 2.63 2.55 1dlyA1 MET 64 HG3 -0.06 0.05 0.04 -0.04 2.56 2.55 1dlyA1 MET 64 HE3 -0.42 -0.02 -0.11 -0.04 2.10 1.52 1dlyA1 ARG 65 H 0.09 0.02 -0.24 -0.55 8.46 7.78 1dlyA1 ARG 65 HA 0.09 0.47 0.50 -0.75 4.34 4.65 1dlyA1 ARG 65 HB2 0.05 -0.04 0.13 -0.04 1.90 2.00 1dlyA1 ARG 65 HB3 0.05 -0.09 0.07 -0.04 1.80 1.79 1dlyA1 ARG 65 HG2 0.03 -0.03 -0.12 -0.04 1.67 1.51 1dlyA1 ARG 65 HG3 0.03 0.12 0.14 -0.04 1.67 1.92 1dlyA1 ARG 65 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1dlyA1 ARG 65 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1dlyA1 THR 66 H 0.06 0.04 -0.15 -0.55 8.28 7.69 1dlyA1 THR 66 HA 0.03 0.08 0.38 -0.75 4.39 4.12 1dlyA1 THR 66 HB 0.04 0.00 0.09 -0.04 4.32 4.41 1dlyA1 THR 66 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1dlyA1 ALA 67 H 0.03 0.39 -0.36 -0.55 8.40 7.91 1dlyA1 ALA 67 HA -0.10 0.01 0.35 -0.75 4.34 3.85 1dlyA1 ALA 67 HB3 -0.22 0.01 -0.05 -0.04 1.41 1.11 1dlyA1 HIS 68 H 0.07 0.31 -0.26 -0.55 8.41 7.98 1dlyA1 HIS 68 HA -0.02 0.19 1.12 -0.75 4.63 5.17 1dlyA1 HIS 68 HB2 -0.00 0.26 0.17 -0.04 3.26 3.64 1dlyA1 HIS 68 HB3 -0.03 -0.06 0.11 -0.04 3.20 3.17 1dlyA1 HIS 68 HD2 -0.07 -0.01 -0.05 -0.04 6.97 6.80 1dlyA1 HIS 68 HE1 -0.08 -0.09 -0.03 -0.04 7.75 7.50 1dlyA1 LYS 69 H 0.08 0.55 0.14 -0.55 8.42 8.63 1dlyA1 LYS 69 HA 0.07 0.08 0.34 -0.75 4.32 4.06 1dlyA1 LYS 69 HB2 0.03 -0.03 0.09 -0.04 1.87 1.91 1dlyA1 LYS 69 HB3 0.04 0.06 0.17 -0.04 1.79 2.02 1dlyA1 LYS 69 HG2 0.03 0.09 0.11 -0.04 1.46 1.65 1dlyA1 LYS 69 HG3 0.04 -0.01 -0.13 -0.04 1.46 1.31 1dlyA1 LYS 69 HD2 0.03 -0.06 -0.16 -0.04 1.69 1.45 1dlyA1 LYS 69 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1dlyA1 LYS 69 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1dlyA1 LYS 69 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 1dlyA1 ASP 70 H 0.05 0.11 -0.37 -0.55 8.40 7.64 1dlyA1 ASP 70 HA 0.11 0.16 0.69 -0.75 4.63 4.84 1dlyA1 ASP 70 HB2 0.02 0.03 -0.01 -0.04 2.71 2.71 1dlyA1 ASP 70 HB3 0.03 -0.03 0.09 -0.04 2.70 2.74 1dlyA1 LEU 71 H 0.08 0.48 -0.21 -0.55 8.37 8.17 1dlyA1 LEU 71 HA 0.06 -0.01 0.48 -0.75 4.35 4.13 1dlyA1 LEU 71 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 1dlyA1 LEU 71 HB3 0.18 -0.01 0.01 -0.04 1.64 1.78 1dlyA1 LEU 71 HG 0.00 -0.00 0.13 -0.04 1.64 1.73 1dlyA1 LEU 71 HD13 -0.07 -0.01 0.06 -0.04 0.93 0.87 1dlyA1 LEU 71 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1dlyA1 VAL 72 H 0.05 0.17 0.17 -0.55 8.24 8.08 1dlyA1 VAL 72 HA -0.04 0.05 0.43 -0.75 4.13 3.81 1dlyA1 VAL 72 HB -0.13 -0.07 0.04 -0.04 2.12 1.91 1dlyA1 VAL 72 HG13 -0.16 0.06 -0.23 -0.04 0.97 0.60 1dlyA1 VAL 72 HG23 -0.07 -0.01 -0.00 -0.04 0.95 0.83 1dlyA1 PRO 73 HA -0.07 0.01 0.36 -0.51 4.44 4.23 1dlyA1 PRO 73 HB2 0.15 0.06 -0.03 -0.04 2.28 2.42 1dlyA1 PRO 73 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1dlyA1 PRO 73 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1dlyA1 PRO 73 HG3 -0.03 0.00 0.06 -0.04 2.03 2.02 1dlyA1 PRO 73 HD2 -0.22 0.06 0.24 -0.04 3.68 3.72 1dlyA1 PRO 73 HD3 -0.19 0.13 0.25 -0.04 3.65 3.79 1dlyA1 HIS 74 H -0.10 0.02 0.15 -0.55 8.41 7.93 1dlyA1 HIS 74 HA 0.06 0.31 0.46 -0.75 4.63 4.71 1dlyA1 HIS 74 HB2 0.06 -0.13 0.13 -0.04 3.26 3.28 1dlyA1 HIS 74 HB3 0.05 0.12 0.04 -0.04 3.20 3.36 1dlyA1 HIS 74 HD2 0.03 -0.08 0.07 -0.04 6.97 6.94 1dlyA1 HIS 74 HE1 0.02 0.03 0.06 -0.04 7.75 7.81 1dlyA1 LEU 75 H 0.12 0.20 0.17 -0.55 8.37 8.31 1dlyA1 LEU 75 HA 0.10 0.00 0.40 -0.75 4.35 4.10 1dlyA1 LEU 75 HB2 0.03 0.07 0.08 -0.04 1.64 1.78 1dlyA1 LEU 75 HB3 0.05 -0.11 0.01 -0.04 1.64 1.54 1dlyA1 LEU 75 HG -0.05 0.14 0.08 -0.04 1.64 1.76 1dlyA1 LEU 75 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1dlyA1 LEU 75 HD23 -0.65 0.00 -0.04 -0.04 0.89 0.16 1dlyA1 SER 76 H 0.68 0.03 0.24 -0.55 8.46 8.86 1dlyA1 SER 76 HA 0.08 0.35 0.91 -0.75 4.49 5.07 1dlyA1 SER 76 HB2 0.04 -0.02 0.19 -0.04 3.95 4.12 1dlyA1 SER 76 HB3 0.12 0.23 -0.02 -0.04 3.93 4.22 1dlyA1 ASP 77 H 0.02 0.26 0.16 -0.55 8.40 8.29 1dlyA1 ASP 77 HA 0.11 0.09 0.48 -0.75 4.63 4.55 1dlyA1 ASP 77 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 1dlyA1 ASP 77 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 1dlyA1 VAL 78 H -0.07 0.09 -0.29 -0.55 8.24 7.41 1dlyA1 VAL 78 HA -0.05 0.11 0.45 -0.75 4.13 3.89 1dlyA1 VAL 78 HB -0.37 -0.01 0.07 -0.04 2.12 1.76 1dlyA1 VAL 78 HG13 -0.13 0.03 -0.12 -0.04 0.97 0.71 1dlyA1 VAL 78 HG23 -0.07 0.01 0.02 -0.04 0.95 0.88 1dlyA1 HIS 79 H -0.24 0.11 -0.16 -0.55 8.41 7.57 1dlyA1 HIS 79 HA 0.07 0.10 0.41 -0.75 4.63 4.44 1dlyA1 HIS 79 HB2 0.02 0.09 0.11 -0.04 3.26 3.44 1dlyA1 HIS 79 HB3 -0.02 0.05 0.03 -0.04 3.20 3.22 1dlyA1 HIS 79 HD2 0.17 0.14 0.01 -0.04 6.97 7.25 1dlyA1 HIS 79 HE1 0.15 0.10 -0.02 -0.04 7.75 7.93 1dlyA1 PHE 80 H 0.24 0.42 -0.08 -0.55 8.34 8.36 1dlyA1 PHE 80 HA 0.02 0.07 0.35 -0.75 4.62 4.30 1dlyA1 PHE 80 HB2 -0.00 0.08 0.01 -0.04 3.15 3.20 1dlyA1 PHE 80 HB3 -0.01 0.01 0.08 -0.04 3.06 3.10 1dlyA1 PHE 80 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 1dlyA1 PHE 80 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 1dlyA1 PHE 80 HZ -0.02 0.23 -0.10 -0.04 7.32 7.39 1dlyA1 GLN 81 H 0.12 0.59 -0.21 -0.55 8.47 8.43 1dlyA1 GLN 81 HA -0.02 0.00 0.39 -0.75 4.36 3.98 1dlyA1 GLN 81 HB2 0.02 0.16 0.17 -0.04 2.15 2.46 1dlyA1 GLN 81 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1dlyA1 GLN 81 HG2 0.11 0.05 0.08 -0.04 2.40 2.60 1dlyA1 GLN 81 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 1dlyA1 GLN 81 HE21 0.14 0.01 -0.04 -0.04 6.97 7.03 1dlyA1 GLN 81 HE22 0.24 -0.01 -0.05 -0.04 7.69 7.83 1dlyA1 ALA 82 H -0.00 0.42 -0.33 -0.55 8.40 7.94 1dlyA1 ALA 82 HA -0.15 0.02 0.43 -0.75 4.34 3.89 1dlyA1 ALA 82 HB3 0.05 0.04 0.08 -0.04 1.41 1.53 1dlyA1 VAL 83 H -0.02 0.58 -0.11 -0.55 8.24 8.14 1dlyA1 VAL 83 HA 0.19 0.03 0.40 -0.75 4.13 3.99 1dlyA1 VAL 83 HB -0.11 0.09 0.11 -0.04 2.12 2.17 1dlyA1 VAL 83 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.05 1dlyA1 VAL 83 HG23 0.14 0.03 -0.00 -0.04 0.95 1.08 1dlyA1 ALA 84 H -0.24 0.62 -0.13 -0.55 8.40 8.10 1dlyA1 ALA 84 HA -0.19 0.00 0.39 -0.75 4.34 3.79 1dlyA1 ALA 84 HB3 -0.26 0.02 0.06 -0.04 1.41 1.19 1dlyA1 ARG 85 H -0.13 0.64 -0.21 -0.55 8.46 8.21 1dlyA1 ARG 85 HA -0.08 -0.03 0.41 -0.75 4.34 3.89 1dlyA1 ARG 85 HB2 -0.12 0.02 0.13 -0.04 1.90 1.89 1dlyA1 ARG 85 HB3 -0.28 0.18 0.19 -0.04 1.80 1.85 1dlyA1 ARG 85 HG2 -0.19 0.00 -0.23 -0.04 1.67 1.21 1dlyA1 ARG 85 HG3 -0.08 -0.07 0.03 -0.04 1.67 1.50 1dlyA1 ARG 85 HD2 -0.08 -0.02 -0.01 -0.04 3.22 3.07 1dlyA1 ARG 85 HD3 -0.15 0.02 -0.01 -0.04 3.22 3.03 1dlyA1 HIS 86 H -0.14 0.51 -0.19 -0.55 8.41 8.04 1dlyA1 HIS 86 HA 0.03 0.01 0.44 -0.75 4.63 4.36 1dlyA1 HIS 86 HB2 0.13 0.11 0.13 -0.04 3.26 3.59 1dlyA1 HIS 86 HB3 0.04 -0.02 0.03 -0.04 3.20 3.20 1dlyA1 HIS 86 HD2 -0.04 -0.07 -0.19 -0.04 6.97 6.62 1dlyA1 HIS 86 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 1dlyA1 LEU 87 H 0.11 0.50 -0.21 -0.55 8.37 8.23 1dlyA1 LEU 87 HA -0.02 0.04 0.47 -0.75 4.35 4.09 1dlyA1 LEU 87 HB2 -0.45 0.03 0.07 -0.04 1.64 1.25 1dlyA1 LEU 87 HB3 -0.16 0.09 0.10 -0.04 1.64 1.63 1dlyA1 LEU 87 HG -0.17 -0.03 -0.18 -0.04 1.64 1.21 1dlyA1 LEU 87 HD13 -0.45 -0.01 -0.01 -0.04 0.93 0.41 1dlyA1 LEU 87 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.49 1dlyA1 SER 88 H -0.03 0.63 -0.07 -0.55 8.46 8.44 1dlyA1 SER 88 HA -0.04 -0.00 0.43 -0.75 4.49 4.12 1dlyA1 SER 88 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1dlyA1 SER 88 HB3 -0.03 0.09 0.15 -0.04 3.93 4.10 1dlyA1 ASP 89 H 0.02 0.72 -0.08 -0.55 8.40 8.51 1dlyA1 ASP 89 HA 0.01 -0.01 0.41 -0.75 4.63 4.28 1dlyA1 ASP 89 HB2 0.08 0.11 0.12 -0.04 2.71 2.98 1dlyA1 ASP 89 HB3 0.04 -0.04 0.00 -0.04 2.70 2.66 1dlyA1 THR 90 H 0.05 0.45 -0.36 -0.55 8.28 7.88 1dlyA1 THR 90 HA 0.03 0.02 0.43 -0.75 4.39 4.12 1dlyA1 THR 90 HB 0.02 0.12 0.19 -0.04 4.32 4.61 1dlyA1 THR 90 HG23 0.03 0.02 -0.06 -0.04 1.22 1.18 1dlyA1 LEU 91 H -0.02 0.55 -0.10 -0.55 8.37 8.26 1dlyA1 LEU 91 HA -0.02 0.03 0.40 -0.75 4.35 4.00 1dlyA1 LEU 91 HB2 -0.03 0.11 0.13 -0.04 1.64 1.80 1dlyA1 LEU 91 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.50 1dlyA1 LEU 91 HG -0.07 0.29 0.09 -0.04 1.64 1.92 1dlyA1 LEU 91 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 1dlyA1 LEU 91 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 1dlyA1 THR 92 H -0.01 0.48 -0.25 -0.55 8.28 7.96 1dlyA1 THR 92 HA -0.01 0.07 0.45 -0.75 4.39 4.15 1dlyA1 THR 92 HB -0.00 0.11 0.16 -0.04 4.32 4.55 1dlyA1 THR 92 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 1dlyA1 GLU 93 H 0.00 0.61 -0.09 -0.55 8.60 8.58 1dlyA1 GLU 93 HA 0.00 0.00 0.44 -0.75 4.29 3.98 1dlyA1 GLU 93 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 1dlyA1 GLU 93 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1dlyA1 GLU 93 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1dlyA1 GLU 93 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 1dlyA1 LEU 94 H -0.00 0.29 -0.53 -0.55 8.37 7.58 1dlyA1 LEU 94 HA -0.00 0.09 0.69 -0.75 4.35 4.37 1dlyA1 LEU 94 HB2 -0.01 0.04 0.10 -0.04 1.64 1.72 1dlyA1 LEU 94 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.66 1dlyA1 LEU 94 HG 0.01 0.12 -0.07 -0.04 1.64 1.65 1dlyA1 LEU 94 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.68 1dlyA1 LEU 94 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1dlyA1 GLY 95 H -0.01 0.45 -0.39 -0.55 8.43 7.93 1dlyA1 GLY 95 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 1dlyA1 GLY 95 HA3 -0.01 0.02 0.47 -0.51 4.01 3.98 1dlyA1 VAL 96 H -0.02 0.51 -0.01 -0.55 8.24 8.16 1dlyA1 VAL 96 HA -0.03 0.13 0.52 -0.75 4.13 4.00 1dlyA1 VAL 96 HB -0.03 -0.04 -0.04 -0.04 2.12 1.97 1dlyA1 VAL 96 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 1dlyA1 VAL 96 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 1dlyA1 PRO 97 HA -0.02 0.16 0.43 -0.51 4.44 4.50 1dlyA1 PRO 97 HB2 -0.02 -0.23 0.09 -0.04 2.28 2.08 1dlyA1 PRO 97 HB3 -0.02 0.04 0.13 -0.04 2.02 2.14 1dlyA1 PRO 97 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1dlyA1 PRO 97 HG3 -0.02 0.12 0.13 -0.04 2.03 2.23 1dlyA1 PRO 97 HD2 -0.03 0.01 0.19 -0.04 3.68 3.82 1dlyA1 PRO 97 HD3 -0.02 0.30 0.31 -0.04 3.65 4.19 1dlyA1 PRO 98 HA -0.02 0.11 0.43 -0.51 4.44 4.44 1dlyA1 PRO 98 HB2 -0.01 0.02 0.01 -0.04 2.28 2.25 1dlyA1 PRO 98 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 1dlyA1 PRO 98 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 1dlyA1 PRO 98 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1dlyA1 PRO 98 HD2 -0.01 0.09 0.25 -0.04 3.68 3.96 1dlyA1 PRO 98 HD3 -0.01 0.24 0.19 -0.04 3.65 4.02 1dlyA1 GLU 99 H -0.02 0.15 -0.23 -0.55 8.60 7.96 1dlyA1 GLU 99 HA -0.02 0.10 0.46 -0.75 4.29 4.08 1dlyA1 GLU 99 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 1dlyA1 GLU 99 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1dlyA1 GLU 99 HG2 -0.02 0.00 -0.09 -0.04 2.34 2.19 1dlyA1 GLU 99 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.29 1dlyA1 ASP 100 H -0.02 0.26 -0.28 -0.55 8.40 7.82 1dlyA1 ASP 100 HA -0.03 0.06 0.50 -0.75 4.63 4.41 1dlyA1 ASP 100 HB2 -0.03 0.17 0.03 -0.04 2.71 2.85 1dlyA1 ASP 100 HB3 -0.04 0.00 -0.04 -0.04 2.70 2.59 1dlyA1 ILE 101 H -0.03 0.40 -0.26 -0.55 8.25 7.81 1dlyA1 ILE 101 HA -0.04 0.04 0.39 -0.75 4.18 3.82 1dlyA1 ILE 101 HB -0.02 0.11 0.11 -0.04 1.89 2.04 1dlyA1 ILE 101 HG12 -0.03 -0.06 -0.10 -0.04 1.49 1.25 1dlyA1 ILE 101 HG13 -0.03 0.18 -0.26 -0.04 1.21 1.07 1dlyA1 ILE 101 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1dlyA1 ILE 101 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.65 1dlyA1 THR 102 H -0.02 0.52 -0.17 -0.55 8.28 8.06 1dlyA1 THR 102 HA -0.02 0.01 0.35 -0.75 4.39 3.97 1dlyA1 THR 102 HB -0.02 0.15 0.16 -0.04 4.32 4.57 1dlyA1 THR 102 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1dlyA1 ASP 103 H -0.03 0.41 -0.25 -0.55 8.40 7.98 1dlyA1 ASP 103 HA -0.02 0.02 0.44 -0.75 4.63 4.31 1dlyA1 ASP 103 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1dlyA1 ASP 103 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 1dlyA1 ALA 104 H -0.04 0.55 -0.20 -0.55 8.40 8.16 1dlyA1 ALA 104 HA -0.06 0.01 0.43 -0.75 4.34 3.97 1dlyA1 ALA 104 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 1dlyA1 MET 105 H -0.04 0.71 -0.13 -0.55 8.47 8.46 1dlyA1 MET 105 HA -0.04 -0.01 0.42 -0.75 4.52 4.13 1dlyA1 MET 105 HB2 -0.02 0.12 0.09 -0.04 2.15 2.30 1dlyA1 MET 105 HB3 -0.02 -0.08 0.04 -0.04 2.03 1.93 1dlyA1 MET 105 HG2 -0.04 0.36 0.03 -0.04 2.63 2.95 1dlyA1 MET 105 HG3 -0.03 -0.05 -0.05 -0.04 2.56 2.39 1dlyA1 MET 105 HE3 -0.06 0.04 0.00 -0.04 2.10 2.04 1dlyA1 ALA 106 H -0.02 0.46 -0.30 -0.55 8.40 7.99 1dlyA1 ALA 106 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 1dlyA1 ALA 106 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1dlyA1 VAL 107 H -0.03 0.43 -0.19 -0.55 8.24 7.90 1dlyA1 VAL 107 HA -0.03 0.03 0.42 -0.75 4.13 3.79 1dlyA1 VAL 107 HB -0.06 0.16 0.16 -0.04 2.12 2.33 1dlyA1 VAL 107 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.63 1dlyA1 VAL 107 HG23 -0.07 0.03 0.07 -0.04 0.95 0.94 1dlyA1 VAL 108 H -0.02 0.46 -0.17 -0.55 8.24 7.96 1dlyA1 VAL 108 HA 0.05 0.01 0.38 -0.75 4.13 3.82 1dlyA1 VAL 108 HB -0.03 0.12 0.16 -0.04 2.12 2.33 1dlyA1 VAL 108 HG13 -0.11 -0.03 -0.15 -0.04 0.97 0.65 1dlyA1 VAL 108 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 1dlyA1 ALA 109 H 0.06 0.70 -0.12 -0.55 8.40 8.50 1dlyA1 ALA 109 HA 0.28 -0.05 0.41 -0.75 4.34 4.22 1dlyA1 ALA 109 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1dlyA1 SER 110 H 0.05 0.50 -0.38 -0.55 8.46 8.09 1dlyA1 SER 110 HA 0.01 -0.00 0.41 -0.75 4.49 4.16 1dlyA1 SER 110 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 1dlyA1 SER 110 HB3 0.01 0.09 0.14 -0.04 3.93 4.13 1dlyA1 THR 111 H 0.12 0.53 -0.50 -0.55 8.28 7.89 1dlyA1 THR 111 HA 0.08 0.11 0.76 -0.75 4.39 4.58 1dlyA1 THR 111 HB 0.11 -0.15 0.11 -0.04 4.32 4.35 1dlyA1 THR 111 HG23 0.21 0.05 0.00 -0.04 1.22 1.44 1dlyA1 ARG 112 H -0.04 0.52 -0.16 -0.55 8.46 8.22 1dlyA1 ARG 112 HA -0.63 -0.00 0.26 -0.75 4.34 3.20 1dlyA1 ARG 112 HB2 -0.76 0.05 0.14 -0.04 1.90 1.28 1dlyA1 ARG 112 HB3 -0.28 0.06 0.13 -0.04 1.80 1.67 1dlyA1 ARG 112 HG2 -0.36 0.01 -0.36 -0.04 1.67 0.92 1dlyA1 ARG 112 HG3 -0.95 -0.06 -0.07 -0.04 1.67 0.55 1dlyA1 ARG 112 HD2 -0.43 -0.01 -0.02 -0.04 3.22 2.72 1dlyA1 ARG 112 HD3 -0.22 0.05 -0.02 -0.04 3.22 2.98 1dlyA1 THR 113 H -0.11 0.21 -0.15 -0.55 8.28 7.68 1dlyA1 THR 113 HA -0.11 0.05 0.29 -0.75 4.39 3.87 1dlyA1 THR 113 HB -0.04 0.00 0.02 -0.04 4.32 4.26 1dlyA1 THR 113 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 1dlyA1 GLU 114 H -0.03 0.19 -0.29 -0.55 8.60 7.93 1dlyA1 GLU 114 HA 0.00 0.11 0.52 -0.75 4.29 4.17 1dlyA1 GLU 114 HB2 0.04 0.12 0.11 -0.04 2.09 2.32 1dlyA1 GLU 114 HB3 0.06 -0.22 -0.04 -0.04 1.99 1.75 1dlyA1 GLU 114 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1dlyA1 GLU 114 HG3 0.06 -0.03 0.04 -0.04 2.34 2.37 1dlyA1 VAL 115 H -0.04 0.63 -0.01 -0.55 8.24 8.28 1dlyA1 VAL 115 HA -0.05 0.11 0.29 -0.75 4.13 3.73 1dlyA1 VAL 115 HB -0.03 0.04 -0.01 -0.04 2.12 2.07 1dlyA1 VAL 115 HG13 -0.29 -0.01 -0.19 -0.04 0.97 0.44 1dlyA1 VAL 115 HG23 -0.07 0.00 -0.01 -0.04 0.95 0.82 1dlyA1 LEU 116 H -0.11 0.57 -0.28 -0.55 8.37 8.00 1dlyA1 LEU 116 HA -0.03 0.12 0.53 -0.75 4.35 4.22 1dlyA1 LEU 116 HB2 -0.13 0.07 -0.06 -0.04 1.64 1.48 1dlyA1 LEU 116 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.54 1dlyA1 LEU 116 HG -0.24 0.01 -0.11 -0.04 1.64 1.26 1dlyA1 LEU 116 HD13 -0.17 -0.05 -0.18 -0.04 0.93 0.49 1dlyA1 LEU 116 HD23 0.06 0.02 -0.35 -0.04 0.89 0.57 1dlyA1 ASN 117 H -0.02 0.30 -0.64 -0.55 8.53 7.63 1dlyA1 ASN 117 HA -0.01 -0.04 0.35 -0.75 4.76 4.31 1dlyA1 ASN 117 HB2 0.01 -0.00 -0.04 -0.04 2.88 2.81 1dlyA1 ASN 117 HB3 -0.03 0.16 -0.20 -0.04 2.79 2.68 1dlyA1 ASN 117 HD21 -0.07 -0.08 0.07 -0.04 7.03 6.91 1dlyA1 ASN 117 HD22 -0.11 0.09 0.10 -0.04 7.74 7.78 1dlyA1 MET 118 H -0.04 0.45 -0.07 -0.55 8.47 8.26 1dlyA1 MET 118 HA -0.04 0.19 0.76 -0.75 4.52 4.68 1dlyA1 MET 118 HB2 -0.06 -0.06 -0.01 -0.04 2.15 1.98 1dlyA1 MET 118 HB3 -0.04 0.00 0.05 -0.04 2.03 2.00 1dlyA1 MET 118 HG2 -0.05 0.04 -0.06 -0.04 2.63 2.52 1dlyA1 MET 118 HG3 -0.07 0.02 -0.29 -0.04 2.56 2.18 1dlyA1 MET 118 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 1dlyA1 PRO 119 HA -0.02 0.05 0.43 -0.51 4.44 4.39 1dlyA1 PRO 119 HB2 -0.02 -0.06 0.09 -0.04 2.28 2.25 1dlyA1 PRO 119 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1dlyA1 PRO 119 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1dlyA1 PRO 119 HG3 -0.02 0.09 0.11 -0.04 2.03 2.16 1dlyA1 PRO 119 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1dlyA1 PRO 119 HD3 -0.03 0.20 0.25 -0.04 3.65 4.03 1dlyA1 GLN 120 H -0.01 0.14 0.14 -0.55 8.47 8.19 1dlyA1 GLN 120 HA -0.02 0.14 0.46 -0.75 4.36 4.19 1dlyA1 GLN 120 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1dlyA1 GLN 120 HB3 -0.00 0.01 0.18 -0.04 2.02 2.16 1dlyA1 GLN 120 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 1dlyA1 GLN 120 HG3 -0.00 0.03 0.07 -0.04 2.39 2.44 1dlyA1 GLN 120 HE21 0.02 -0.02 0.01 -0.04 6.97 6.93 1dlyA1 GLN 120 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1dlyA1 GLN 121 H -0.01 0.02 -0.99 -0.55 8.47 6.94 1dlyA1 GLN 121 HA -0.01 0.05 0.07 -0.75 4.36 3.72 1dlyA1 GLN 121 HB2 -0.01 -0.01 -0.23 -0.04 2.15 1.86 1dlyA1 GLN 121 HB3 -0.01 0.38 0.41 -0.04 2.02 2.76 1dlyA1 GLN 121 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1dlyA1 GLN 121 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.33 1dlyA1 GLN 121 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1dlyA1 GLN 121 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61