============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 8.606 -1.627 -6.023 -99.200 -91.000 PHE 23 1.000 -3.796 -7.921 -2.448 -99.200 -91.000 TYR 36 0.840 -2.729 7.449 -2.807 -99.200 -91.000 TRP 40 1.040 -7.442 -2.433 -6.917 -99.200 -91.000 TRP6 40 1.020 -7.573 -0.735 -5.232 -99.200 -91.000 PHE 42 1.000 -6.970 -7.006 -15.667 -99.200 -91.000 HIS 44 0.900 -12.423 -6.001 -6.994 -99.200 -91.000 PHE 47 1.000 -11.758 7.284 -13.970 -99.200 -91.000 TYR 61 0.840 -7.881 2.924 -13.179 -99.200 -91.000 TYR 62 0.840 -0.567 0.069 -16.824 -99.200 -91.000 PHE 71 1.000 8.545 0.232 -13.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdsA1 LEU 1 HA 0.03 -0.11 0.13 -0.75 4.35 3.64 1cdsA1 LEU 1 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1cdsA1 LEU 1 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 1cdsA1 LEU 1 HG 0.05 -0.05 -0.08 -0.04 1.64 1.51 1cdsA1 LEU 1 HD13 0.02 -0.02 -0.32 -0.04 0.93 0.58 1cdsA1 LEU 1 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1cdsA1 GLN 2 H 0.03 0.04 0.08 -0.55 8.47 8.08 1cdsA1 GLN 2 HA 0.03 0.02 0.50 -0.75 4.36 4.16 1cdsA1 GLN 2 HB2 0.05 -0.07 0.03 -0.04 2.15 2.12 1cdsA1 GLN 2 HB3 0.08 0.01 -0.10 -0.04 2.02 1.97 1cdsA1 GLN 2 HG2 0.04 -0.00 -0.08 -0.04 2.40 2.31 1cdsA1 GLN 2 HG3 0.03 0.02 -0.04 -0.04 2.39 2.36 1cdsA1 GLN 2 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 1cdsA1 GLN 2 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1cdsA1 CYS 3 H 0.06 0.56 0.24 -0.55 8.50 8.82 1cdsA1 CYS 3 HA 0.10 -0.10 0.64 -0.75 4.58 4.46 1cdsA1 CYS 3 HB2 -0.03 0.05 -0.09 -0.04 2.97 2.86 1cdsA1 CYS 3 HB3 0.03 0.11 -0.07 -0.04 2.97 2.99 1cdsA1 TYR 4 H 0.21 0.03 0.13 -0.55 8.29 8.11 1cdsA1 TYR 4 HA 0.01 0.10 0.71 -0.75 4.56 4.63 1cdsA1 TYR 4 HB2 0.04 -0.03 0.13 -0.04 3.06 3.15 1cdsA1 TYR 4 HB3 0.03 0.01 -0.00 -0.04 2.98 2.98 1cdsA1 TYR 4 HD2 0.04 -0.09 -0.23 -0.04 7.15 6.84 1cdsA1 TYR 4 HE2 0.05 -0.00 -0.12 -0.04 6.85 6.74 1cdsA1 ASN 5 H 0.01 0.29 0.13 -0.55 8.53 8.42 1cdsA1 ASN 5 HA 0.07 0.41 0.87 -0.75 4.76 5.35 1cdsA1 ASN 5 HB2 -0.00 0.01 -0.28 -0.04 2.88 2.56 1cdsA1 ASN 5 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 1cdsA1 ASN 5 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1cdsA1 ASN 5 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1cdsA1 CYS 6 H 0.06 0.19 0.20 -0.55 8.50 8.40 1cdsA1 CYS 6 HA 0.01 0.19 0.88 -0.75 4.58 4.91 1cdsA1 CYS 6 HB2 0.04 -0.01 0.22 -0.04 2.97 3.18 1cdsA1 CYS 6 HB3 0.02 -0.04 0.16 -0.04 2.97 3.08 1cdsA1 PRO 7 HA 0.03 0.13 0.45 -0.51 4.44 4.55 1cdsA1 PRO 7 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 1cdsA1 PRO 7 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1cdsA1 PRO 7 HG2 0.01 0.02 0.04 -0.04 2.03 2.05 1cdsA1 PRO 7 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1cdsA1 PRO 7 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 1cdsA1 PRO 7 HD3 0.00 0.20 0.28 -0.04 3.65 4.09 1cdsA1 ASN 8 H 0.03 0.08 -0.32 -0.55 8.53 7.77 1cdsA1 ASN 8 HA 0.05 0.20 0.60 -0.75 4.76 4.85 1cdsA1 ASN 8 HB2 -0.00 0.01 -0.17 -0.04 2.88 2.68 1cdsA1 ASN 8 HB3 0.02 0.10 -0.02 -0.04 2.79 2.84 1cdsA1 ASN 8 HD21 0.01 0.12 -0.25 -0.04 7.03 6.87 1cdsA1 ASN 8 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 1cdsA1 PRO 9 HA -0.18 0.24 0.50 -0.51 4.44 4.49 1cdsA1 PRO 9 HB2 -0.50 -0.08 0.07 -0.04 2.28 1.73 1cdsA1 PRO 9 HB3 -0.94 0.03 -0.05 -0.04 2.02 1.01 1cdsA1 PRO 9 HG2 -0.07 0.02 0.10 -0.04 2.03 2.04 1cdsA1 PRO 9 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 1cdsA1 PRO 9 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 1cdsA1 PRO 9 HD3 0.08 0.19 0.14 -0.04 3.65 4.02 1cdsA1 THR 10 H -0.05 0.39 0.34 -0.55 8.28 8.40 1cdsA1 THR 10 HA -0.06 0.24 0.91 -0.75 4.39 4.74 1cdsA1 THR 10 HB -0.02 0.06 -0.11 -0.04 4.32 4.20 1cdsA1 THR 10 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1cdsA1 ALA 11 H -0.02 0.20 0.08 -0.55 8.40 8.11 1cdsA1 ALA 11 HA -0.02 0.18 0.84 -0.75 4.34 4.59 1cdsA1 ALA 11 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 1cdsA1 ASP 12 H 0.01 0.10 -0.41 -0.55 8.40 7.55 1cdsA1 ASP 12 HA 0.03 0.17 0.39 -0.75 4.63 4.46 1cdsA1 ASP 12 HB2 0.01 -0.09 -0.37 -0.04 2.71 2.22 1cdsA1 ASP 12 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1cdsA1 CYS 13 H 0.04 0.11 0.02 -0.55 8.50 8.13 1cdsA1 CYS 13 HA 0.02 0.09 0.65 -0.75 4.58 4.59 1cdsA1 CYS 13 HB2 0.03 0.01 0.14 -0.04 2.97 3.12 1cdsA1 CYS 13 HB3 0.09 0.04 0.18 -0.04 2.97 3.24 1cdsA1 LYS 14 H 0.00 0.20 0.10 -0.55 8.42 8.17 1cdsA1 LYS 14 HA 0.14 0.23 0.79 -0.75 4.32 4.73 1cdsA1 LYS 14 HB2 0.04 -0.01 0.18 -0.04 1.87 2.03 1cdsA1 LYS 14 HB3 0.07 0.05 -0.10 -0.04 1.79 1.77 1cdsA1 LYS 14 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1cdsA1 LYS 14 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1cdsA1 LYS 14 HD2 0.03 0.07 -0.18 -0.04 1.69 1.57 1cdsA1 LYS 14 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1cdsA1 LYS 14 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1cdsA1 LYS 14 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1cdsA1 THR 15 H -0.20 0.14 -0.26 -0.55 8.28 7.41 1cdsA1 THR 15 HA -0.24 0.18 0.98 -0.75 4.39 4.56 1cdsA1 THR 15 HB -0.10 0.02 0.02 -0.04 4.32 4.22 1cdsA1 THR 15 HG23 -0.08 -0.04 0.04 -0.04 1.22 1.09 1cdsA1 ALA 16 H -0.38 0.15 0.08 -0.55 8.40 7.71 1cdsA1 ALA 16 HA -0.63 0.09 0.57 -0.75 4.34 3.62 1cdsA1 ALA 16 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 1cdsA1 VAL 17 H 0.04 0.31 0.11 -0.55 8.24 8.15 1cdsA1 VAL 17 HA -0.02 -0.02 0.50 -0.75 4.13 3.84 1cdsA1 VAL 17 HB -0.05 0.15 -0.11 -0.04 2.12 2.07 1cdsA1 VAL 17 HG13 -0.02 0.09 -0.03 -0.04 0.97 0.96 1cdsA1 VAL 17 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.93 1cdsA1 ASN 18 H -0.00 0.11 0.15 -0.55 8.53 8.25 1cdsA1 ASN 18 HA 0.01 -0.03 0.51 -0.75 4.76 4.50 1cdsA1 ASN 18 HB2 0.01 0.00 0.18 -0.04 2.88 3.03 1cdsA1 ASN 18 HB3 0.02 -0.02 -0.00 -0.04 2.79 2.74 1cdsA1 ASN 18 HD21 0.01 0.00 0.06 -0.04 7.03 7.05 1cdsA1 ASN 18 HD22 0.01 0.00 0.06 -0.04 7.74 7.76 1cdsA1 CYS 19 H -0.02 0.27 0.17 -0.55 8.50 8.37 1cdsA1 CYS 19 HA -0.13 0.16 0.73 -0.75 4.58 4.58 1cdsA1 CYS 19 HB2 -0.20 -0.04 0.10 -0.04 2.97 2.78 1cdsA1 CYS 19 HB3 -0.53 0.08 0.14 -0.04 2.97 2.62 1cdsA1 SER 20 H 0.02 0.03 -0.59 -0.55 8.46 7.37 1cdsA1 SER 20 HA 0.07 -0.06 0.25 -0.75 4.49 3.99 1cdsA1 SER 20 HB2 0.22 0.28 -0.09 -0.04 3.95 4.32 1cdsA1 SER 20 HB3 0.09 -0.15 0.13 -0.04 3.93 3.96 1cdsA1 SER 21 H 0.08 0.01 0.12 -0.55 8.46 8.12 1cdsA1 SER 21 HA 0.09 0.15 0.54 -0.75 4.49 4.52 1cdsA1 SER 21 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1cdsA1 SER 21 HB3 -0.02 -0.13 0.17 -0.04 3.93 3.91 1cdsA1 ASP 22 H -0.10 0.08 0.13 -0.55 8.40 7.96 1cdsA1 ASP 22 HA -0.32 -0.06 0.30 -0.75 4.63 3.80 1cdsA1 ASP 22 HB2 -0.32 0.02 -0.56 -0.04 2.71 1.80 1cdsA1 ASP 22 HB3 -1.09 0.06 0.30 -0.04 2.70 1.93 1cdsA1 PHE 23 H -0.06 0.09 -0.12 -0.55 8.34 7.70 1cdsA1 PHE 23 HA -0.04 -0.02 0.43 -0.75 4.62 4.23 1cdsA1 PHE 23 HB2 -0.01 0.15 -0.11 -0.04 3.15 3.14 1cdsA1 PHE 23 HB3 0.01 -0.12 -0.13 -0.04 3.06 2.77 1cdsA1 PHE 23 HD2 -0.06 0.00 -0.40 -0.04 7.28 6.79 1cdsA1 PHE 23 HE2 -0.14 -0.08 -0.05 -0.04 7.38 7.07 1cdsA1 PHE 23 HZ -0.10 -0.11 -0.02 -0.04 7.32 7.05 1cdsA1 ASP 24 H 0.12 0.12 0.11 -0.55 8.40 8.20 1cdsA1 ASP 24 HA 0.06 0.27 0.85 -0.75 4.63 5.06 1cdsA1 ASP 24 HB2 0.06 -0.18 0.09 -0.04 2.71 2.63 1cdsA1 ASP 24 HB3 0.01 0.05 0.21 -0.04 2.70 2.93 1cdsA1 ALA 25 H 0.17 0.20 0.06 -0.55 8.40 8.29 1cdsA1 ALA 25 HA 0.04 0.39 0.79 -0.75 4.34 4.80 1cdsA1 ALA 25 HB3 0.27 -0.04 -0.25 -0.04 1.41 1.35 1cdsA1 CYS 26 H 0.02 0.37 0.21 -0.55 8.50 8.56 1cdsA1 CYS 26 HA 0.07 0.00 0.50 -0.75 4.58 4.40 1cdsA1 CYS 26 HB2 -0.01 0.09 0.18 -0.04 2.97 3.19 1cdsA1 CYS 26 HB3 -0.05 -0.03 -0.02 -0.04 2.97 2.83 1cdsA1 LEU 27 H 0.09 0.33 0.30 -0.55 8.37 8.55 1cdsA1 LEU 27 HA 0.01 0.19 0.92 -0.75 4.35 4.73 1cdsA1 LEU 27 HB2 0.26 0.00 -0.14 -0.04 1.64 1.72 1cdsA1 LEU 27 HB3 0.27 0.35 0.10 -0.04 1.64 2.32 1cdsA1 LEU 27 HG -0.00 -0.08 -0.34 -0.04 1.64 1.17 1cdsA1 LEU 27 HD13 -0.33 -0.01 -0.17 -0.04 0.93 0.38 1cdsA1 LEU 27 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.65 1cdsA1 ILE 28 H -0.02 0.37 0.09 -0.55 8.25 8.14 1cdsA1 ILE 28 HA 0.02 0.30 1.03 -0.75 4.18 4.78 1cdsA1 ILE 28 HB -0.08 -0.06 -0.04 -0.04 1.89 1.67 1cdsA1 ILE 28 HG12 -0.03 0.04 -0.26 -0.04 1.49 1.20 1cdsA1 ILE 28 HG13 -0.05 0.07 -0.07 -0.04 1.21 1.12 1cdsA1 ILE 28 HG23 -0.00 -0.04 0.17 -0.04 0.93 1.01 1cdsA1 ILE 28 HD13 -0.15 -0.04 0.02 -0.04 0.88 0.66 1cdsA1 THR 29 H 0.08 0.62 0.18 -0.55 8.28 8.61 1cdsA1 THR 29 HA 0.03 0.04 0.54 -0.75 4.39 4.24 1cdsA1 THR 29 HB 0.15 0.03 0.14 -0.04 4.32 4.60 1cdsA1 THR 29 HG23 0.12 -0.12 -0.04 -0.04 1.22 1.15 1cdsA1 LYS 30 H 0.04 0.07 -0.07 -0.55 8.42 7.90 1cdsA1 LYS 30 HA 0.01 0.35 0.77 -0.75 4.32 4.69 1cdsA1 LYS 30 HB2 -0.02 -0.00 -0.28 -0.04 1.87 1.53 1cdsA1 LYS 30 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1cdsA1 LYS 30 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.22 1cdsA1 LYS 30 HG3 -0.03 0.04 -0.27 -0.04 1.46 1.16 1cdsA1 LYS 30 HD2 -0.03 -0.06 -0.13 -0.04 1.69 1.42 1cdsA1 LYS 30 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1cdsA1 LYS 30 HE2 -0.02 -0.09 -0.02 -0.04 2.99 2.82 1cdsA1 LYS 30 HE3 -0.02 0.38 0.00 -0.04 2.99 3.31 1cdsA1 ALA 31 H 0.09 0.34 0.01 -0.55 8.40 8.29 1cdsA1 ALA 31 HA 0.06 0.01 0.67 -0.75 4.34 4.33 1cdsA1 ALA 31 HB3 0.14 0.06 0.24 -0.04 1.41 1.81 1cdsA1 GLY 32 H 0.02 0.42 0.02 -0.55 8.43 8.35 1cdsA1 GLY 32 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1cdsA1 GLY 32 HA3 0.01 0.08 0.70 -0.51 4.01 4.29 1cdsA1 LEU 33 H -0.01 0.20 0.15 -0.55 8.37 8.17 1cdsA1 LEU 33 HA -0.02 0.20 0.72 -0.75 4.35 4.50 1cdsA1 LEU 33 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.68 1cdsA1 LEU 33 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.58 1cdsA1 LEU 33 HG -0.03 0.07 -0.29 -0.04 1.64 1.35 1cdsA1 LEU 33 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1cdsA1 LEU 33 HD23 -0.00 0.00 0.06 -0.04 0.89 0.91 1cdsA1 GLN 34 H -0.04 0.16 -0.29 -0.55 8.47 7.75 1cdsA1 GLN 34 HA -0.15 0.21 0.57 -0.75 4.36 4.24 1cdsA1 GLN 34 HB2 -0.14 -0.03 0.09 -0.04 2.15 2.03 1cdsA1 GLN 34 HB3 -0.42 0.04 -0.03 -0.04 2.02 1.57 1cdsA1 GLN 34 HG2 -0.08 0.08 0.01 -0.04 2.40 2.37 1cdsA1 GLN 34 HG3 -0.05 -0.15 -0.09 -0.04 2.39 2.05 1cdsA1 GLN 34 HE21 0.00 -0.11 0.07 -0.04 6.97 6.90 1cdsA1 GLN 34 HE22 0.03 0.01 0.08 -0.04 7.69 7.77 1cdsA1 VAL 35 H -0.18 0.22 -0.27 -0.55 8.24 7.46 1cdsA1 VAL 35 HA -0.08 0.21 0.84 -0.75 4.13 4.35 1cdsA1 VAL 35 HB -0.06 0.32 0.09 -0.04 2.12 2.43 1cdsA1 VAL 35 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 1cdsA1 VAL 35 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.60 1cdsA1 TYR 36 H 0.04 0.43 0.07 -0.55 8.29 8.29 1cdsA1 TYR 36 HA 0.04 0.11 0.69 -0.75 4.56 4.65 1cdsA1 TYR 36 HB2 0.02 -0.09 0.14 -0.04 3.06 3.09 1cdsA1 TYR 36 HB3 0.06 0.04 -0.02 -0.04 2.98 3.02 1cdsA1 TYR 36 HD2 0.03 -0.03 -0.09 -0.04 7.15 7.03 1cdsA1 TYR 36 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 1cdsA1 ASN 37 H 0.13 0.22 0.11 -0.55 8.53 8.44 1cdsA1 ASN 37 HA 0.10 0.22 1.01 -0.75 4.76 5.33 1cdsA1 ASN 37 HB2 0.10 -0.01 0.11 -0.04 2.88 3.04 1cdsA1 ASN 37 HB3 0.15 0.01 0.04 -0.04 2.79 2.95 1cdsA1 ASN 37 HD21 0.04 0.02 -0.18 -0.04 7.03 6.87 1cdsA1 ASN 37 HD22 -0.01 -0.19 -0.18 -0.04 7.74 7.32 1cdsA1 LYS 38 H 0.15 0.38 0.19 -0.55 8.42 8.59 1cdsA1 LYS 38 HA 0.07 0.28 0.98 -0.75 4.32 4.89 1cdsA1 LYS 38 HB2 0.28 -0.02 -0.05 -0.04 1.87 2.04 1cdsA1 LYS 38 HB3 0.10 0.03 0.10 -0.04 1.79 1.97 1cdsA1 LYS 38 HG2 0.12 0.06 -0.09 -0.04 1.46 1.51 1cdsA1 LYS 38 HG3 0.17 -0.16 -0.94 -0.04 1.46 0.50 1cdsA1 LYS 38 HD2 0.26 -0.12 -0.19 -0.04 1.69 1.59 1cdsA1 LYS 38 HD3 0.25 0.01 -0.12 -0.04 1.68 1.79 1cdsA1 LYS 38 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.95 1cdsA1 LYS 38 HE3 0.12 0.04 -0.06 -0.04 2.99 3.05 1cdsA1 CYS 39 H -0.10 0.17 0.16 -0.55 8.50 8.17 1cdsA1 CYS 39 HA 0.06 -0.12 0.61 -0.75 4.58 4.37 1cdsA1 CYS 39 HB2 -0.25 0.00 -0.02 -0.04 2.97 2.66 1cdsA1 CYS 39 HB3 -0.24 -0.01 0.06 -0.04 2.97 2.74 1cdsA1 TRP 40 H 0.29 0.38 0.21 -0.55 7.97 8.30 1cdsA1 TRP 40 HA 0.25 0.14 0.74 -0.75 4.62 4.99 1cdsA1 TRP 40 HB2 0.08 0.02 -0.32 -0.04 3.23 2.97 1cdsA1 TRP 40 HB3 0.10 0.07 -0.12 -0.04 3.23 3.24 1cdsA1 TRP 40 HD1 0.10 0.27 -0.08 -0.04 7.22 7.47 1cdsA1 TRP 40 HE1 0.16 -0.01 -0.03 -0.04 10.20 10.28 1cdsA1 TRP 40 HE3 0.05 0.07 -0.13 -0.04 7.59 7.54 1cdsA1 TRP 40 HZ2 0.01 0.28 0.19 -0.04 7.44 7.88 1cdsA1 TRP 40 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 1cdsA1 TRP 40 HH2 -0.02 -0.09 0.05 -0.04 7.19 7.08 1cdsA1 LYS 41 H -0.13 0.16 0.12 -0.55 8.42 8.02 1cdsA1 LYS 41 HA 0.11 -0.10 0.67 -0.75 4.32 4.25 1cdsA1 LYS 41 HB2 -0.36 -0.10 0.01 -0.04 1.87 1.37 1cdsA1 LYS 41 HB3 -0.19 -0.04 0.09 -0.04 1.79 1.61 1cdsA1 LYS 41 HG2 -0.29 0.13 -0.08 -0.04 1.46 1.18 1cdsA1 LYS 41 HG3 -0.45 0.04 0.08 -0.04 1.46 1.10 1cdsA1 LYS 41 HD2 -0.43 0.13 0.00 -0.04 1.69 1.34 1cdsA1 LYS 41 HD3 -0.73 -0.05 -0.01 -0.04 1.68 0.86 1cdsA1 LYS 41 HE2 -0.25 -0.09 -0.16 -0.04 2.99 2.45 1cdsA1 LYS 41 HE3 -0.31 0.04 -0.07 -0.04 2.99 2.61 1cdsA1 PHE 42 H 0.21 0.13 0.10 -0.55 8.34 8.24 1cdsA1 PHE 42 HA 0.12 0.20 0.51 -0.75 4.62 4.69 1cdsA1 PHE 42 HB2 0.04 0.10 0.01 -0.04 3.15 3.26 1cdsA1 PHE 42 HB3 0.04 -0.01 0.01 -0.04 3.06 3.06 1cdsA1 PHE 42 HD2 0.05 -0.01 -0.05 -0.04 7.28 7.23 1cdsA1 PHE 42 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1cdsA1 PHE 42 HZ 0.04 0.01 0.00 -0.04 7.32 7.33 1cdsA1 GLU 43 H 0.08 0.03 -0.05 -0.55 8.60 8.11 1cdsA1 GLU 43 HA 0.01 0.16 0.42 -0.75 4.29 4.13 1cdsA1 GLU 43 HB2 0.06 0.01 0.08 -0.04 2.09 2.19 1cdsA1 GLU 43 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 1cdsA1 GLU 43 HG2 0.23 0.01 -0.08 -0.04 2.34 2.47 1cdsA1 GLU 43 HG3 0.10 0.03 0.12 -0.04 2.34 2.55 1cdsA1 HIS 44 H 0.18 0.03 -0.68 -0.55 8.41 7.40 1cdsA1 HIS 44 HA 0.11 0.17 0.70 -0.75 4.63 4.85 1cdsA1 HIS 44 HB2 0.57 0.01 0.01 -0.04 3.26 3.81 1cdsA1 HIS 44 HB3 0.53 0.02 0.14 -0.04 3.20 3.85 1cdsA1 HIS 44 HD2 -0.09 0.06 0.03 -0.04 6.97 6.92 1cdsA1 HIS 44 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.65 1cdsA1 CYS 45 H 0.04 0.36 -0.73 -0.55 8.50 7.63 1cdsA1 CYS 45 HA -0.06 0.10 0.62 -0.75 4.58 4.49 1cdsA1 CYS 45 HB2 -0.33 0.21 0.24 -0.04 2.97 3.05 1cdsA1 CYS 45 HB3 0.02 -0.05 0.14 -0.04 2.97 3.04 1cdsA1 ASN 46 H -0.18 0.29 -0.07 -0.55 8.53 8.03 1cdsA1 ASN 46 HA 0.06 0.28 0.77 -0.75 4.76 5.12 1cdsA1 ASN 46 HB2 -0.02 -0.23 -0.05 -0.04 2.88 2.53 1cdsA1 ASN 46 HB3 0.02 0.05 0.09 -0.04 2.79 2.91 1cdsA1 ASN 46 HD21 0.00 -0.12 -0.08 -0.04 7.03 6.79 1cdsA1 ASN 46 HD22 0.03 0.37 -0.05 -0.04 7.74 8.05 1cdsA1 PHE 47 H 0.14 0.23 0.08 -0.55 8.34 8.24 1cdsA1 PHE 47 HA -0.30 0.17 0.59 -0.75 4.62 4.33 1cdsA1 PHE 47 HB2 0.05 0.00 0.15 -0.04 3.15 3.32 1cdsA1 PHE 47 HB3 -0.02 0.03 0.23 -0.04 3.06 3.25 1cdsA1 PHE 47 HD2 -0.01 -0.03 0.02 -0.04 7.28 7.23 1cdsA1 PHE 47 HE2 0.02 0.06 0.06 -0.04 7.38 7.48 1cdsA1 PHE 47 HZ 0.04 0.01 0.10 -0.04 7.32 7.43 1cdsA1 ASN 48 H -0.12 0.11 -0.67 -0.55 8.53 7.30 1cdsA1 ASN 48 HA 0.02 0.18 0.48 -0.75 4.76 4.69 1cdsA1 ASN 48 HB2 0.02 0.12 -0.36 -0.04 2.88 2.62 1cdsA1 ASN 48 HB3 -0.01 -0.03 -0.12 -0.04 2.79 2.60 1cdsA1 ASN 48 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.82 1cdsA1 ASN 48 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.68 1cdsA1 ASP 49 H -0.07 0.06 0.03 -0.55 8.40 7.87 1cdsA1 ASP 49 HA 0.01 0.14 0.50 -0.75 4.63 4.52 1cdsA1 ASP 49 HB2 0.01 -0.11 0.09 -0.04 2.71 2.67 1cdsA1 ASP 49 HB3 0.24 0.23 0.15 -0.04 2.70 3.29 1cdsA1 VAL 50 H -0.25 -0.02 -0.23 -0.55 8.24 7.19 1cdsA1 VAL 50 HA -0.32 0.21 0.84 -0.75 4.13 4.11 1cdsA1 VAL 50 HB -0.79 0.05 0.05 -0.04 2.12 1.38 1cdsA1 VAL 50 HG13 -0.65 0.01 -0.14 -0.04 0.97 0.14 1cdsA1 VAL 50 HG23 -1.30 0.02 -0.01 -0.04 0.95 -0.38 1cdsA1 THR 51 H -0.15 -0.05 -0.23 -0.55 8.28 7.30 1cdsA1 THR 51 HA -0.06 0.08 0.31 -0.75 4.39 3.97 1cdsA1 THR 51 HB 0.03 0.18 -0.04 -0.04 4.32 4.44 1cdsA1 THR 51 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.07 1cdsA1 THR 52 H 0.00 0.06 -0.52 -0.55 8.28 7.28 1cdsA1 THR 52 HA 0.01 0.22 0.75 -0.75 4.39 4.62 1cdsA1 THR 52 HB 0.03 -0.02 0.10 -0.04 4.32 4.38 1cdsA1 THR 52 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1cdsA1 ARG 53 H 0.14 0.14 -0.17 -0.55 8.46 8.01 1cdsA1 ARG 53 HA 0.08 0.07 0.40 -0.75 4.34 4.14 1cdsA1 ARG 53 HB2 0.64 0.04 0.22 -0.04 1.90 2.76 1cdsA1 ARG 53 HB3 0.29 0.02 0.00 -0.04 1.80 2.07 1cdsA1 ARG 53 HG2 0.08 -0.04 0.08 -0.04 1.67 1.74 1cdsA1 ARG 53 HG3 0.30 0.15 0.18 -0.04 1.67 2.26 1cdsA1 ARG 53 HD2 -0.35 -0.01 0.06 -0.04 3.22 2.88 1cdsA1 ARG 53 HD3 -0.08 0.02 0.04 -0.04 3.22 3.15 1cdsA1 LEU 54 H 0.14 0.24 -0.26 -0.55 8.37 7.95 1cdsA1 LEU 54 HA 0.03 0.09 0.39 -0.75 4.35 4.11 1cdsA1 LEU 54 HB2 -0.07 -0.01 -0.09 -0.04 1.64 1.43 1cdsA1 LEU 54 HB3 -0.17 -0.02 0.02 -0.04 1.64 1.43 1cdsA1 LEU 54 HG 0.21 -0.05 0.06 -0.04 1.64 1.81 1cdsA1 LEU 54 HD13 -0.26 0.01 -0.04 -0.04 0.93 0.60 1cdsA1 LEU 54 HD23 0.12 0.01 -0.06 -0.04 0.89 0.92 1cdsA1 ARG 55 H 0.03 0.05 -1.22 -0.55 8.46 6.77 1cdsA1 ARG 55 HA 0.01 0.05 0.29 -0.75 4.34 3.94 1cdsA1 ARG 55 HB2 0.01 0.05 0.24 -0.04 1.90 2.16 1cdsA1 ARG 55 HB3 0.01 -0.10 0.13 -0.04 1.80 1.80 1cdsA1 ARG 55 HG2 0.02 0.22 -0.36 -0.04 1.67 1.51 1cdsA1 ARG 55 HG3 0.01 0.04 -0.53 -0.04 1.67 1.16 1cdsA1 ARG 55 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.11 1cdsA1 ARG 55 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 1cdsA1 GLU 56 H -0.01 0.17 -0.24 -0.55 8.60 7.97 1cdsA1 GLU 56 HA 0.01 0.19 0.83 -0.75 4.29 4.56 1cdsA1 GLU 56 HB2 -0.04 -0.02 -0.20 -0.04 2.09 1.79 1cdsA1 GLU 56 HB3 0.01 -0.14 -0.03 -0.04 1.99 1.79 1cdsA1 GLU 56 HG2 0.02 0.19 -0.06 -0.04 2.34 2.44 1cdsA1 GLU 56 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 1cdsA1 ASN 57 H 0.03 0.09 0.03 -0.55 8.53 8.13 1cdsA1 ASN 57 HA 0.05 0.15 0.67 -0.75 4.76 4.87 1cdsA1 ASN 57 HB2 0.02 0.03 -0.25 -0.04 2.88 2.63 1cdsA1 ASN 57 HB3 0.03 -0.05 0.05 -0.04 2.79 2.77 1cdsA1 ASN 57 HD21 0.01 0.32 0.23 -0.04 7.03 7.56 1cdsA1 ASN 57 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.67 1cdsA1 GLU 58 H 0.05 0.10 0.15 -0.55 8.60 8.35 1cdsA1 GLU 58 HA 0.11 0.12 0.66 -0.75 4.29 4.41 1cdsA1 GLU 58 HB2 0.06 0.02 0.05 -0.04 2.09 2.17 1cdsA1 GLU 58 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1cdsA1 GLU 58 HG2 0.04 0.02 0.13 -0.04 2.34 2.49 1cdsA1 GLU 58 HG3 0.05 -0.07 0.29 -0.04 2.34 2.57 1cdsA1 LEU 59 H 0.14 0.34 0.27 -0.55 8.37 8.58 1cdsA1 LEU 59 HA 0.06 -0.03 0.36 -0.75 4.35 3.99 1cdsA1 LEU 59 HB2 0.07 -0.11 0.04 -0.04 1.64 1.60 1cdsA1 LEU 59 HB3 0.07 0.26 0.03 -0.04 1.64 1.96 1cdsA1 LEU 59 HG 0.05 0.05 -0.39 -0.04 1.64 1.31 1cdsA1 LEU 59 HD13 -0.09 0.01 -0.36 -0.04 0.93 0.45 1cdsA1 LEU 59 HD23 -0.00 -0.03 -0.39 -0.04 0.89 0.42 1cdsA1 THR 60 H 0.04 0.00 -0.09 -0.55 8.28 7.68 1cdsA1 THR 60 HA -0.03 0.27 0.89 -0.75 4.39 4.77 1cdsA1 THR 60 HB -0.09 -0.06 0.16 -0.04 4.32 4.29 1cdsA1 THR 60 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1cdsA1 TYR 61 H -0.22 0.21 0.07 -0.55 8.29 7.80 1cdsA1 TYR 61 HA -0.11 0.03 0.28 -0.75 4.56 4.01 1cdsA1 TYR 61 HB2 -0.31 -0.01 -0.08 -0.04 3.06 2.62 1cdsA1 TYR 61 HB3 -0.28 0.25 -0.22 -0.04 2.98 2.69 1cdsA1 TYR 61 HD2 -0.34 -0.04 -0.31 -0.04 7.15 6.41 1cdsA1 TYR 61 HE2 -0.54 0.04 -0.23 -0.04 6.85 6.08 1cdsA1 TYR 62 H 0.01 0.29 0.02 -0.55 8.29 8.07 1cdsA1 TYR 62 HA -0.29 0.19 0.99 -0.75 4.56 4.69 1cdsA1 TYR 62 HB2 -0.19 -0.01 -0.01 -0.04 3.06 2.81 1cdsA1 TYR 62 HB3 -0.13 -0.05 0.18 -0.04 2.98 2.94 1cdsA1 TYR 62 HD2 -0.14 -0.10 0.04 -0.04 7.15 6.91 1cdsA1 TYR 62 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.72 1cdsA1 CYS 63 H -0.04 0.14 0.09 -0.55 8.50 8.14 1cdsA1 CYS 63 HA -0.08 0.45 0.70 -0.75 4.58 4.89 1cdsA1 CYS 63 HB2 0.22 -0.04 0.06 -0.04 2.97 3.17 1cdsA1 CYS 63 HB3 0.22 0.01 -0.03 -0.04 2.97 3.13 1cdsA1 CYS 64 H -0.10 0.46 0.18 -0.55 8.50 8.49 1cdsA1 CYS 64 HA -0.28 0.19 0.82 -0.75 4.58 4.56 1cdsA1 CYS 64 HB2 -0.23 0.04 -0.17 -0.04 2.97 2.56 1cdsA1 CYS 64 HB3 -0.10 -0.11 -0.02 -0.04 2.97 2.69 1cdsA1 LYS 65 H -0.11 0.20 0.10 -0.55 8.42 8.06 1cdsA1 LYS 65 HA -0.08 0.28 0.88 -0.75 4.32 4.64 1cdsA1 LYS 65 HB2 -0.19 -0.03 0.07 -0.04 1.87 1.68 1cdsA1 LYS 65 HB3 -0.10 0.00 0.16 -0.04 1.79 1.81 1cdsA1 LYS 65 HG2 -0.11 -0.03 0.14 -0.04 1.46 1.42 1cdsA1 LYS 65 HG3 -0.13 0.21 0.19 -0.04 1.46 1.69 1cdsA1 LYS 65 HD2 -0.51 0.01 0.02 -0.04 1.69 1.18 1cdsA1 LYS 65 HD3 -0.32 -0.03 0.03 -0.04 1.68 1.33 1cdsA1 LYS 65 HE2 -0.16 -0.02 0.04 -0.04 2.99 2.81 1cdsA1 LYS 65 HE3 -0.13 0.02 0.08 -0.04 2.99 2.91 1cdsA1 LYS 66 H -0.04 0.05 -0.30 -0.55 8.42 7.58 1cdsA1 LYS 66 HA -0.01 0.21 0.90 -0.75 4.32 4.67 1cdsA1 LYS 66 HB2 0.02 0.00 -0.14 -0.04 1.87 1.71 1cdsA1 LYS 66 HB3 0.00 0.07 -0.02 -0.04 1.79 1.80 1cdsA1 LYS 66 HG2 -0.02 0.03 -0.57 -0.04 1.46 0.85 1cdsA1 LYS 66 HG3 -0.00 -0.07 -0.08 -0.04 1.46 1.27 1cdsA1 LYS 66 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1cdsA1 LYS 66 HD3 0.00 0.04 -0.04 -0.04 1.68 1.63 1cdsA1 LYS 66 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.83 1cdsA1 LYS 66 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1cdsA1 ASP 67 H 0.00 0.15 0.06 -0.55 8.40 8.07 1cdsA1 ASP 67 HA 0.02 0.08 0.38 -0.75 4.63 4.36 1cdsA1 ASP 67 HB2 0.03 -0.04 0.04 -0.04 2.71 2.69 1cdsA1 ASP 67 HB3 0.02 0.03 0.14 -0.04 2.70 2.84 1cdsA1 LEU 68 H 0.04 0.52 0.09 -0.55 8.37 8.46 1cdsA1 LEU 68 HA -0.03 -0.10 0.21 -0.75 4.35 3.67 1cdsA1 LEU 68 HB2 0.03 0.25 0.08 -0.04 1.64 1.96 1cdsA1 LEU 68 HB3 0.06 -0.00 -0.01 -0.04 1.64 1.64 1cdsA1 LEU 68 HG 0.08 -0.12 -0.59 -0.04 1.64 0.97 1cdsA1 LEU 68 HD13 0.16 0.01 -0.14 -0.04 0.93 0.92 1cdsA1 LEU 68 HD23 0.26 -0.02 -0.36 -0.04 0.89 0.74 1cdsA1 CYS 69 H -0.02 0.10 -0.00 -0.55 8.50 8.03 1cdsA1 CYS 69 HA 0.20 0.23 0.56 -0.75 4.58 4.82 1cdsA1 CYS 69 HB2 0.01 0.07 -0.05 -0.04 2.97 2.95 1cdsA1 CYS 69 HB3 -0.06 -0.06 -0.04 -0.04 2.97 2.78 1cdsA1 ASN 70 H -0.10 -0.03 -0.12 -0.55 8.53 7.73 1cdsA1 ASN 70 HA -0.28 0.07 0.57 -0.75 4.76 4.36 1cdsA1 ASN 70 HB2 -0.10 -0.06 0.13 -0.04 2.88 2.81 1cdsA1 ASN 70 HB3 -0.09 0.03 -0.03 -0.04 2.79 2.65 1cdsA1 ASN 70 HD21 -0.16 0.02 -0.25 -0.04 7.03 6.59 1cdsA1 ASN 70 HD22 -0.15 0.21 -0.35 -0.04 7.74 7.40 1cdsA1 PHE 71 H -0.99 0.24 -0.07 -0.55 8.34 6.96 1cdsA1 PHE 71 HA -0.19 0.22 0.70 -0.75 4.62 4.60 1cdsA1 PHE 71 HB2 -0.05 0.03 0.06 -0.04 3.15 3.14 1cdsA1 PHE 71 HB3 -0.25 0.04 -0.25 -0.04 3.06 2.56 1cdsA1 PHE 71 HD2 -0.09 -0.02 -0.43 -0.04 7.28 6.70 1cdsA1 PHE 71 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 1cdsA1 PHE 71 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1cdsA1 ASN 72 H -0.22 0.04 -0.20 -0.55 8.53 7.61 1cdsA1 ASN 72 HA -0.10 -0.05 0.26 -0.75 4.76 4.10 1cdsA1 ASN 72 HB2 0.01 -0.03 -0.15 -0.04 2.88 2.67 1cdsA1 ASN 72 HB3 0.05 0.27 -0.07 -0.04 2.79 3.00 1cdsA1 ASN 72 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1cdsA1 ASN 72 HD22 -0.02 0.01 -0.10 -0.04 7.74 7.59 1cdsA1 GLU 73 H -0.33 -0.06 -0.08 -0.55 8.60 7.58 1cdsA1 GLU 73 HA -0.05 -0.02 0.24 -0.75 4.29 3.70 1cdsA1 GLU 73 HB2 0.22 0.21 -0.63 -0.04 2.09 1.84 1cdsA1 GLU 73 HB3 0.32 -0.04 0.15 -0.04 1.99 2.38 1cdsA1 GLU 73 HG2 0.04 -0.03 0.19 -0.04 2.34 2.50 1cdsA1 GLU 73 HG3 0.13 0.02 0.11 -0.04 2.34 2.56 1cdsA1 GLN 74 H -0.15 -0.08 0.12 -0.55 8.47 7.82 1cdsA1 GLN 74 HA -0.06 0.29 0.86 -0.75 4.36 4.70 1cdsA1 GLN 74 HB2 -0.05 -0.15 0.10 -0.04 2.15 2.01 1cdsA1 GLN 74 HB3 0.13 0.08 -0.01 -0.04 2.02 2.17 1cdsA1 GLN 74 HG2 -0.39 0.29 -0.26 -0.04 2.40 2.00 1cdsA1 GLN 74 HG3 -0.48 -0.04 -0.10 -0.04 2.39 1.72 1cdsA1 GLN 74 HE21 0.16 0.06 0.07 -0.04 6.97 7.23 1cdsA1 GLN 74 HE22 0.20 -0.04 0.01 -0.04 7.69 7.81 1cdsA1 LEU 75 H -0.11 0.04 0.18 -0.55 8.37 7.93 1cdsA1 LEU 75 HA -0.23 0.21 0.72 -0.75 4.35 4.29 1cdsA1 LEU 75 HB2 -0.20 0.03 0.14 -0.04 1.64 1.57 1cdsA1 LEU 75 HB3 -0.28 -0.02 0.07 -0.04 1.64 1.37 1cdsA1 LEU 75 HG -0.09 0.35 -0.21 -0.04 1.64 1.64 1cdsA1 LEU 75 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.76 1cdsA1 LEU 75 HD23 -0.05 -0.03 0.05 -0.04 0.89 0.81 1cdsA1 GLU 76 H -0.09 -0.24 -0.21 -0.55 8.60 7.51 1cdsA1 GLU 76 HA -0.04 0.02 0.21 -0.75 4.29 3.72 1cdsA1 GLU 76 HB2 -0.06 0.06 -0.61 -0.04 2.09 1.44 1cdsA1 GLU 76 HB3 -0.05 0.05 0.13 -0.04 1.99 2.07 1cdsA1 GLU 76 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.30 1cdsA1 GLU 76 HG3 -0.03 -0.13 0.08 -0.04 2.34 2.22 1cdsA1 ASN 77 H -0.03 0.15 0.01 -0.55 8.53 8.12 1cdsA1 ASN 77 HA -0.03 0.12 0.24 -0.75 4.76 4.33 1cdsA1 ASN 77 HB2 -0.02 0.01 0.07 -0.04 2.88 2.90 1cdsA1 ASN 77 HB3 -0.02 0.05 0.05 -0.04 2.79 2.84 1cdsA1 ASN 77 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1cdsA1 ASN 77 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69