============================================================================= 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 8.724 -1.003 -6.387 -99.200 -91.000 PHE 23 1.000 -0.602 -10.517 -5.431 -99.200 -91.000 TYR 36 0.840 -2.875 7.591 -3.093 -99.200 -91.000 TRP 40 1.040 -7.552 -2.437 -6.725 -99.200 -91.000 TRP6 40 1.020 -7.749 -0.831 -4.959 -99.200 -91.000 PHE 42 1.000 -6.647 -6.486 -15.499 -99.200 -91.000 HIS 44 0.900 -12.251 -6.234 -6.726 -99.200 -91.000 PHE 47 1.000 -11.889 7.044 -13.660 -99.200 -91.000 TYR 61 0.840 -8.436 2.807 -13.423 -99.200 -91.000 TYR 62 0.840 -1.125 0.394 -16.887 -99.200 -91.000 PHE 71 1.000 8.403 0.404 -13.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdsA5 LEU 1 HA 0.05 -0.11 0.10 -0.75 4.35 3.63 1cdsA5 LEU 1 HB2 0.18 0.01 -0.01 -0.04 1.64 1.78 1cdsA5 LEU 1 HB3 0.40 -0.02 -0.13 -0.04 1.64 1.85 1cdsA5 LEU 1 HG 0.08 -0.12 -0.28 -0.04 1.64 1.27 1cdsA5 LEU 1 HD13 0.10 0.00 -0.27 -0.04 0.93 0.72 1cdsA5 LEU 1 HD23 0.21 0.00 -0.17 -0.04 0.89 0.89 1cdsA5 GLN 2 H -0.01 0.06 0.13 -0.55 8.47 8.11 1cdsA5 GLN 2 HA -0.14 0.16 0.99 -0.75 4.36 4.62 1cdsA5 GLN 2 HB2 -0.11 -0.12 -0.04 -0.04 2.15 1.84 1cdsA5 GLN 2 HB3 -0.16 0.05 -0.13 -0.04 2.02 1.74 1cdsA5 GLN 2 HG2 -0.08 0.04 -0.17 -0.04 2.40 2.15 1cdsA5 GLN 2 HG3 -0.05 -0.01 -0.61 -0.04 2.39 1.68 1cdsA5 GLN 2 HE21 -0.03 0.04 -0.07 -0.04 6.97 6.87 1cdsA5 GLN 2 HE22 -0.03 -0.10 -0.06 -0.04 7.69 7.46 1cdsA5 CYS 3 H -0.18 0.70 0.30 -0.55 8.50 8.78 1cdsA5 CYS 3 HA -0.05 -0.05 0.69 -0.75 4.58 4.42 1cdsA5 CYS 3 HB2 -0.08 -0.02 -0.10 -0.04 2.97 2.74 1cdsA5 CYS 3 HB3 0.06 0.09 -0.10 -0.04 2.97 2.97 1cdsA5 TYR 4 H 0.22 0.10 0.07 -0.55 8.29 8.13 1cdsA5 TYR 4 HA 0.01 -0.10 0.56 -0.75 4.56 4.28 1cdsA5 TYR 4 HB2 0.05 0.04 0.05 -0.04 3.06 3.16 1cdsA5 TYR 4 HB3 0.03 0.00 -0.10 -0.04 2.98 2.87 1cdsA5 TYR 4 HD2 0.03 -0.16 -0.11 -0.04 7.15 6.86 1cdsA5 TYR 4 HE2 0.03 0.05 -0.07 -0.04 6.85 6.82 1cdsA5 ASN 5 H 0.08 0.05 0.10 -0.55 8.53 8.22 1cdsA5 ASN 5 HA 0.09 0.36 0.90 -0.75 4.76 5.36 1cdsA5 ASN 5 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 1cdsA5 ASN 5 HB3 0.03 0.05 -0.03 -0.04 2.79 2.80 1cdsA5 ASN 5 HD21 -0.03 0.02 -0.12 -0.04 7.03 6.86 1cdsA5 ASN 5 HD22 -0.07 -0.04 -0.18 -0.04 7.74 7.41 1cdsA5 CYS 6 H 0.07 0.54 0.23 -0.55 8.50 8.80 1cdsA5 CYS 6 HA 0.03 0.19 0.95 -0.75 4.58 5.00 1cdsA5 CYS 6 HB2 0.04 -0.15 -0.05 -0.04 2.97 2.78 1cdsA5 CYS 6 HB3 0.00 0.23 0.14 -0.04 2.97 3.30 1cdsA5 PRO 7 HA 0.04 0.13 0.48 -0.51 4.44 4.57 1cdsA5 PRO 7 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1cdsA5 PRO 7 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1cdsA5 PRO 7 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 1cdsA5 PRO 7 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1cdsA5 PRO 7 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 1cdsA5 PRO 7 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 1cdsA5 ASN 8 H -0.01 0.01 -0.25 -0.55 8.53 7.73 1cdsA5 ASN 8 HA -0.04 0.27 0.83 -0.75 4.76 5.06 1cdsA5 ASN 8 HB2 -0.04 0.05 -0.09 -0.04 2.88 2.76 1cdsA5 ASN 8 HB3 -0.02 0.06 -0.05 -0.04 2.79 2.74 1cdsA5 ASN 8 HD21 -0.03 0.04 -0.20 -0.04 7.03 6.80 1cdsA5 ASN 8 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 1cdsA5 PRO 9 HA -0.36 0.33 0.55 -0.51 4.44 4.44 1cdsA5 PRO 9 HB2 -0.20 -0.12 0.22 -0.04 2.28 2.14 1cdsA5 PRO 9 HB3 -0.67 0.14 0.05 -0.04 2.02 1.50 1cdsA5 PRO 9 HG2 -0.08 -0.01 0.13 -0.04 2.03 2.03 1cdsA5 PRO 9 HG3 -0.11 0.06 0.09 -0.04 2.03 2.04 1cdsA5 PRO 9 HD2 -0.07 0.07 0.13 -0.04 3.68 3.77 1cdsA5 PRO 9 HD3 -0.10 0.20 0.19 -0.04 3.65 3.90 1cdsA5 THR 10 H -0.10 0.31 0.20 -0.55 8.28 8.14 1cdsA5 THR 10 HA -0.05 0.23 0.72 -0.75 4.39 4.53 1cdsA5 THR 10 HB -0.03 0.03 -0.07 -0.04 4.32 4.21 1cdsA5 THR 10 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 1cdsA5 ALA 11 H -0.04 0.17 0.02 -0.55 8.40 8.01 1cdsA5 ALA 11 HA -0.04 0.13 0.62 -0.75 4.34 4.30 1cdsA5 ALA 11 HB3 -0.04 0.02 0.16 -0.04 1.41 1.51 1cdsA5 ASP 12 H -0.05 0.34 -0.08 -0.55 8.40 8.06 1cdsA5 ASP 12 HA -0.11 0.01 0.28 -0.75 4.63 4.05 1cdsA5 ASP 12 HB2 -0.09 -0.07 -0.37 -0.04 2.71 2.14 1cdsA5 ASP 12 HB3 -0.11 0.14 0.44 -0.04 2.70 3.14 1cdsA5 CYS 13 H -0.04 0.04 -0.07 -0.55 8.50 7.89 1cdsA5 CYS 13 HA -0.00 0.05 0.22 -0.75 4.58 4.09 1cdsA5 CYS 13 HB2 0.02 0.05 0.07 -0.04 2.97 3.06 1cdsA5 CYS 13 HB3 0.09 -0.09 -0.16 -0.04 2.97 2.77 1cdsA5 LYS 14 H 0.05 0.14 0.09 -0.55 8.42 8.14 1cdsA5 LYS 14 HA 0.18 0.22 0.82 -0.75 4.32 4.79 1cdsA5 LYS 14 HB2 0.04 -0.04 0.09 -0.04 1.87 1.92 1cdsA5 LYS 14 HB3 0.07 0.03 0.17 -0.04 1.79 2.02 1cdsA5 LYS 14 HG2 0.01 0.14 -0.09 -0.04 1.46 1.48 1cdsA5 LYS 14 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 1cdsA5 LYS 14 HD2 0.19 -0.03 0.08 -0.04 1.69 1.88 1cdsA5 LYS 14 HD3 0.08 0.03 0.01 -0.04 1.68 1.76 1cdsA5 LYS 14 HE2 0.08 -0.01 0.00 -0.04 2.99 3.02 1cdsA5 LYS 14 HE3 0.05 -0.00 0.01 -0.04 2.99 3.00 1cdsA5 THR 15 H 0.16 0.02 -0.32 -0.55 8.28 7.59 1cdsA5 THR 15 HA 0.05 0.12 0.44 -0.75 4.39 4.25 1cdsA5 THR 15 HB 0.08 -0.24 0.10 -0.04 4.32 4.23 1cdsA5 THR 15 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1cdsA5 ALA 16 H 0.22 -0.06 -0.22 -0.55 8.40 7.80 1cdsA5 ALA 16 HA -0.59 -0.09 0.16 -0.75 4.34 3.08 1cdsA5 ALA 16 HB3 -0.13 0.05 -0.16 -0.04 1.41 1.12 1cdsA5 VAL 17 H -0.16 0.29 0.12 -0.55 8.24 7.94 1cdsA5 VAL 17 HA -0.09 0.24 0.91 -0.75 4.13 4.43 1cdsA5 VAL 17 HB -0.04 0.02 -0.16 -0.04 2.12 1.89 1cdsA5 VAL 17 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 1cdsA5 VAL 17 HG23 -0.06 -0.03 -0.01 -0.04 0.95 0.81 1cdsA5 ASN 18 H -0.10 0.19 0.11 -0.55 8.53 8.18 1cdsA5 ASN 18 HA -0.17 -0.03 0.90 -0.75 4.76 4.71 1cdsA5 ASN 18 HB2 -0.10 0.05 -0.04 -0.04 2.88 2.75 1cdsA5 ASN 18 HB3 -0.09 0.08 0.02 -0.04 2.79 2.76 1cdsA5 ASN 18 HD21 -0.05 0.01 0.04 -0.04 7.03 6.99 1cdsA5 ASN 18 HD22 -0.05 0.02 0.03 -0.04 7.74 7.70 1cdsA5 CYS 19 H -0.41 0.12 0.13 -0.55 8.50 7.79 1cdsA5 CYS 19 HA -0.32 0.01 0.35 -0.75 4.58 3.86 1cdsA5 CYS 19 HB2 -2.03 0.07 0.06 -0.04 2.97 1.03 1cdsA5 CYS 19 HB3 -1.36 -0.12 -0.11 -0.04 2.97 1.33 1cdsA5 SER 20 H -0.13 0.16 0.07 -0.55 8.46 8.01 1cdsA5 SER 20 HA 0.06 0.18 0.80 -0.75 4.49 4.77 1cdsA5 SER 20 HB2 -0.02 0.07 -0.05 -0.04 3.95 3.91 1cdsA5 SER 20 HB3 -0.04 0.03 0.12 -0.04 3.93 4.00 1cdsA5 SER 21 H 0.21 0.05 -0.16 -0.55 8.46 8.01 1cdsA5 SER 21 HA 0.05 0.11 0.45 -0.75 4.49 4.35 1cdsA5 SER 21 HB2 0.01 0.21 -0.15 -0.04 3.95 3.99 1cdsA5 SER 21 HB3 0.04 -0.09 -0.08 -0.04 3.93 3.76 1cdsA5 ASP 22 H 0.23 0.09 -0.09 -0.55 8.40 8.08 1cdsA5 ASP 22 HA 0.05 -0.00 0.38 -0.75 4.63 4.30 1cdsA5 ASP 22 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.64 1cdsA5 ASP 22 HB3 0.01 0.31 0.07 -0.04 2.70 3.05 1cdsA5 PHE 23 H -0.18 0.01 0.08 -0.55 8.34 7.69 1cdsA5 PHE 23 HA -0.08 0.15 0.49 -0.75 4.62 4.43 1cdsA5 PHE 23 HB2 0.03 0.05 -0.06 -0.04 3.15 3.13 1cdsA5 PHE 23 HB3 -0.01 0.02 -0.24 -0.04 3.06 2.79 1cdsA5 PHE 23 HD2 0.02 -0.10 -0.30 -0.04 7.28 6.86 1cdsA5 PHE 23 HE2 0.01 0.01 -0.13 -0.04 7.38 7.23 1cdsA5 PHE 23 HZ 0.00 0.13 0.02 -0.04 7.32 7.43 1cdsA5 ASP 24 H -1.66 -0.03 0.10 -0.55 8.40 6.26 1cdsA5 ASP 24 HA -0.55 0.04 0.42 -0.75 4.63 3.78 1cdsA5 ASP 24 HB2 -0.17 0.13 -0.32 -0.04 2.71 2.31 1cdsA5 ASP 24 HB3 -0.07 -0.13 0.32 -0.04 2.70 2.79 1cdsA5 ALA 25 H 0.04 0.13 0.58 -0.55 8.40 8.61 1cdsA5 ALA 25 HA 0.17 0.14 0.78 -0.75 4.34 4.68 1cdsA5 ALA 25 HB3 0.31 -0.07 -0.05 -0.04 1.41 1.56 1cdsA5 CYS 26 H 0.22 0.47 0.26 -0.55 8.50 8.90 1cdsA5 CYS 26 HA 0.26 0.11 0.91 -0.75 4.58 5.11 1cdsA5 CYS 26 HB2 0.18 0.04 -0.05 -0.04 2.97 3.10 1cdsA5 CYS 26 HB3 0.17 -0.11 -0.02 -0.04 2.97 2.96 1cdsA5 LEU 27 H 0.23 0.39 0.29 -0.55 8.37 8.73 1cdsA5 LEU 27 HA 0.13 0.21 1.00 -0.75 4.35 4.93 1cdsA5 LEU 27 HB2 0.24 -0.06 -0.26 -0.04 1.64 1.52 1cdsA5 LEU 27 HB3 0.29 0.27 -0.01 -0.04 1.64 2.15 1cdsA5 LEU 27 HG -0.00 -0.03 -0.27 -0.04 1.64 1.30 1cdsA5 LEU 27 HD13 -0.51 -0.02 -0.17 -0.04 0.93 0.19 1cdsA5 LEU 27 HD23 -0.22 0.00 -0.14 -0.04 0.89 0.50 1cdsA5 ILE 28 H 0.12 0.32 0.13 -0.55 8.25 8.26 1cdsA5 ILE 28 HA 0.13 0.24 0.99 -0.75 4.18 4.78 1cdsA5 ILE 28 HB 0.12 -0.02 0.09 -0.04 1.89 2.03 1cdsA5 ILE 28 HG12 0.07 0.02 -0.00 -0.04 1.49 1.53 1cdsA5 ILE 28 HG13 0.07 -0.09 -0.17 -0.04 1.21 0.98 1cdsA5 ILE 28 HG23 0.14 -0.03 0.20 -0.04 0.93 1.20 1cdsA5 ILE 28 HD13 0.08 0.07 -0.02 -0.04 0.88 0.97 1cdsA5 THR 29 H 0.12 0.47 0.16 -0.55 8.28 8.48 1cdsA5 THR 29 HA 0.07 0.13 0.70 -0.75 4.39 4.54 1cdsA5 THR 29 HB 0.06 0.01 0.10 -0.04 4.32 4.45 1cdsA5 THR 29 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 1cdsA5 LYS 30 H 0.07 0.24 0.09 -0.55 8.42 8.27 1cdsA5 LYS 30 HA 0.12 0.17 0.83 -0.75 4.32 4.67 1cdsA5 LYS 30 HB2 0.04 0.05 -0.19 -0.04 1.87 1.73 1cdsA5 LYS 30 HB3 0.04 -0.07 0.12 -0.04 1.79 1.84 1cdsA5 LYS 30 HG2 0.05 0.05 -0.21 -0.04 1.46 1.30 1cdsA5 LYS 30 HG3 0.03 0.01 -0.10 -0.04 1.46 1.36 1cdsA5 LYS 30 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.57 1cdsA5 LYS 30 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1cdsA5 LYS 30 HE2 0.03 -0.12 -0.10 -0.04 2.99 2.75 1cdsA5 LYS 30 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 1cdsA5 ALA 31 H 0.17 0.45 -0.12 -0.55 8.40 8.35 1cdsA5 ALA 31 HA 0.06 0.20 1.05 -0.75 4.34 4.89 1cdsA5 ALA 31 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 1cdsA5 GLY 32 H 0.04 0.18 -0.14 -0.55 8.43 7.97 1cdsA5 GLY 32 HA2 0.03 0.04 0.30 -0.51 4.01 3.86 1cdsA5 GLY 32 HA3 0.04 0.10 0.70 -0.51 4.01 4.33 1cdsA5 LEU 33 H 0.03 0.20 0.18 -0.55 8.37 8.23 1cdsA5 LEU 33 HA 0.00 0.17 0.70 -0.75 4.35 4.47 1cdsA5 LEU 33 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1cdsA5 LEU 33 HB3 -0.00 0.03 0.04 -0.04 1.64 1.67 1cdsA5 LEU 33 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1cdsA5 LEU 33 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 1cdsA5 LEU 33 HD23 0.00 -0.03 -0.19 -0.04 0.89 0.63 1cdsA5 GLN 34 H 0.04 0.19 -0.27 -0.55 8.47 7.89 1cdsA5 GLN 34 HA -0.05 0.26 0.78 -0.75 4.36 4.59 1cdsA5 GLN 34 HB2 -0.08 0.05 0.08 -0.04 2.15 2.16 1cdsA5 GLN 34 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1cdsA5 GLN 34 HG2 0.08 -0.10 0.20 -0.04 2.40 2.54 1cdsA5 GLN 34 HG3 0.18 -0.06 0.22 -0.04 2.39 2.69 1cdsA5 GLN 34 HE21 0.07 -0.01 0.06 -0.04 6.97 7.05 1cdsA5 GLN 34 HE22 0.15 0.00 0.04 -0.04 7.69 7.84 1cdsA5 VAL 35 H -0.06 0.26 -0.12 -0.55 8.24 7.76 1cdsA5 VAL 35 HA 0.10 0.06 0.51 -0.75 4.13 4.05 1cdsA5 VAL 35 HB -0.04 0.22 0.16 -0.04 2.12 2.42 1cdsA5 VAL 35 HG13 0.04 0.03 0.00 -0.04 0.97 1.01 1cdsA5 VAL 35 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.80 1cdsA5 TYR 36 H 0.17 0.45 0.15 -0.55 8.29 8.52 1cdsA5 TYR 36 HA 0.05 0.18 0.79 -0.75 4.56 4.82 1cdsA5 TYR 36 HB2 0.03 -0.07 0.09 -0.04 3.06 3.06 1cdsA5 TYR 36 HB3 0.05 -0.00 -0.00 -0.04 2.98 2.99 1cdsA5 TYR 36 HD2 0.05 -0.04 -0.24 -0.04 7.15 6.87 1cdsA5 TYR 36 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 1cdsA5 ASN 37 H 0.06 0.15 0.04 -0.55 8.53 8.23 1cdsA5 ASN 37 HA 0.15 0.23 0.92 -0.75 4.76 5.30 1cdsA5 ASN 37 HB2 0.11 -0.13 0.08 -0.04 2.88 2.90 1cdsA5 ASN 37 HB3 0.17 0.05 0.06 -0.04 2.79 3.03 1cdsA5 ASN 37 HD21 0.01 0.04 0.07 -0.04 7.03 7.11 1cdsA5 ASN 37 HD22 -0.02 -0.07 0.04 -0.04 7.74 7.66 1cdsA5 LYS 38 H 0.19 0.54 0.38 -0.55 8.42 8.97 1cdsA5 LYS 38 HA 0.16 0.05 0.68 -0.75 4.32 4.46 1cdsA5 LYS 38 HB2 0.28 -0.05 -0.35 -0.04 1.87 1.71 1cdsA5 LYS 38 HB3 0.36 0.11 -0.10 -0.04 1.79 2.12 1cdsA5 LYS 38 HG2 0.15 -0.11 0.14 -0.04 1.46 1.60 1cdsA5 LYS 38 HG3 0.16 0.15 0.06 -0.04 1.46 1.79 1cdsA5 LYS 38 HD2 0.29 0.01 -0.05 -0.04 1.69 1.90 1cdsA5 LYS 38 HD3 0.15 -0.03 -0.01 -0.04 1.68 1.75 1cdsA5 LYS 38 HE2 0.21 0.07 -0.09 -0.04 2.99 3.14 1cdsA5 LYS 38 HE3 0.32 -0.03 -0.11 -0.04 2.99 3.12 1cdsA5 CYS 39 H 0.14 0.10 0.13 -0.55 8.50 8.33 1cdsA5 CYS 39 HA 0.24 -0.00 0.61 -0.75 4.58 4.68 1cdsA5 CYS 39 HB2 0.06 -0.03 0.11 -0.04 2.97 3.08 1cdsA5 CYS 39 HB3 0.22 0.04 -0.03 -0.04 2.97 3.16 1cdsA5 TRP 40 H 0.36 0.61 0.22 -0.55 7.97 8.61 1cdsA5 TRP 40 HA 0.06 0.08 0.61 -0.75 4.62 4.61 1cdsA5 TRP 40 HB2 0.09 0.05 -0.53 -0.04 3.23 2.80 1cdsA5 TRP 40 HB3 0.07 0.00 -0.36 -0.04 3.23 2.89 1cdsA5 TRP 40 HD1 0.02 0.33 -0.12 -0.04 7.22 7.42 1cdsA5 TRP 40 HE1 0.12 0.03 -0.16 -0.04 10.20 10.15 1cdsA5 TRP 40 HE3 0.07 0.10 -0.14 -0.04 7.59 7.57 1cdsA5 TRP 40 HZ2 0.01 0.36 0.13 -0.04 7.44 7.90 1cdsA5 TRP 40 HZ3 0.04 0.03 -0.08 -0.04 7.13 7.08 1cdsA5 TRP 40 HH2 0.00 -0.02 -0.05 -0.04 7.19 7.08 1cdsA5 LYS 41 H -0.35 0.09 0.12 -0.55 8.42 7.72 1cdsA5 LYS 41 HA -0.00 0.20 0.88 -0.75 4.32 4.64 1cdsA5 LYS 41 HB2 -0.58 -0.05 0.10 -0.04 1.87 1.30 1cdsA5 LYS 41 HB3 -0.21 -0.12 0.12 -0.04 1.79 1.55 1cdsA5 LYS 41 HG2 -0.30 0.08 -0.12 -0.04 1.46 1.08 1cdsA5 LYS 41 HG3 -0.62 0.05 -0.03 -0.04 1.46 0.81 1cdsA5 LYS 41 HD2 -0.22 0.03 -0.08 -0.04 1.69 1.38 1cdsA5 LYS 41 HD3 -0.17 -0.08 -0.05 -0.04 1.68 1.34 1cdsA5 LYS 41 HE2 -0.21 -0.11 -0.56 -0.04 2.99 2.07 1cdsA5 LYS 41 HE3 -0.15 0.09 -0.49 -0.04 2.99 2.40 1cdsA5 PHE 42 H 0.18 0.18 0.25 -0.55 8.34 8.39 1cdsA5 PHE 42 HA 0.13 0.18 0.56 -0.75 4.62 4.74 1cdsA5 PHE 42 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 1cdsA5 PHE 42 HB3 0.03 0.01 0.04 -0.04 3.06 3.10 1cdsA5 PHE 42 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 1cdsA5 PHE 42 HE2 0.00 0.05 0.01 -0.04 7.38 7.41 1cdsA5 PHE 42 HZ -0.03 0.01 0.05 -0.04 7.32 7.31 1cdsA5 GLU 43 H 0.17 0.00 -0.18 -0.55 8.60 8.05 1cdsA5 GLU 43 HA 0.23 0.23 0.62 -0.75 4.29 4.61 1cdsA5 GLU 43 HB2 0.35 0.02 -0.06 -0.04 2.09 2.36 1cdsA5 GLU 43 HB3 0.18 0.07 0.08 -0.04 1.99 2.27 1cdsA5 GLU 43 HG2 0.08 -0.13 0.07 -0.04 2.34 2.33 1cdsA5 GLU 43 HG3 0.09 0.07 0.01 -0.04 2.34 2.47 1cdsA5 HIS 44 H 0.32 0.07 -0.44 -0.55 8.41 7.81 1cdsA5 HIS 44 HA 0.14 0.18 0.69 -0.75 4.63 4.88 1cdsA5 HIS 44 HB2 0.43 0.01 0.02 -0.04 3.26 3.69 1cdsA5 HIS 44 HB3 0.47 0.04 0.12 -0.04 3.20 3.79 1cdsA5 HIS 44 HD2 -0.17 0.06 0.02 -0.04 6.97 6.84 1cdsA5 HIS 44 HE1 -0.00 0.03 -0.07 -0.04 7.75 7.67 1cdsA5 CYS 45 H 0.13 0.22 -0.75 -0.55 8.50 7.56 1cdsA5 CYS 45 HA -0.17 0.05 0.71 -0.75 4.58 4.42 1cdsA5 CYS 45 HB2 -0.17 0.08 0.12 -0.04 2.97 2.95 1cdsA5 CYS 45 HB3 -0.22 0.04 0.24 -0.04 2.97 2.98 1cdsA5 ASN 46 H -0.17 0.06 -0.16 -0.55 8.53 7.71 1cdsA5 ASN 46 HA 0.06 0.33 0.84 -0.75 4.76 5.23 1cdsA5 ASN 46 HB2 -0.03 -0.11 0.12 -0.04 2.88 2.81 1cdsA5 ASN 46 HB3 0.03 0.10 0.12 -0.04 2.79 3.00 1cdsA5 ASN 46 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.89 1cdsA5 ASN 46 HD22 0.06 0.45 0.03 -0.04 7.74 8.24 1cdsA5 PHE 47 H -1.27 0.18 -0.06 -0.55 8.34 6.64 1cdsA5 PHE 47 HA -1.07 0.04 0.33 -0.75 4.62 3.17 1cdsA5 PHE 47 HB2 0.24 -0.00 -0.10 -0.04 3.15 3.25 1cdsA5 PHE 47 HB3 -0.05 0.21 0.03 -0.04 3.06 3.21 1cdsA5 PHE 47 HD2 0.01 -0.03 0.08 -0.04 7.28 7.30 1cdsA5 PHE 47 HE2 0.03 0.10 0.08 -0.04 7.38 7.55 1cdsA5 PHE 47 HZ 0.01 0.05 0.08 -0.04 7.32 7.42 1cdsA5 ASN 48 H -0.30 -0.27 -0.64 -0.55 8.53 6.78 1cdsA5 ASN 48 HA -0.30 0.25 0.80 -0.75 4.76 4.76 1cdsA5 ASN 48 HB2 -0.10 0.23 -0.13 -0.04 2.88 2.84 1cdsA5 ASN 48 HB3 -0.10 -0.02 -0.03 -0.04 2.79 2.60 1cdsA5 ASN 48 HD21 -0.08 -0.03 -0.06 -0.04 7.03 6.82 1cdsA5 ASN 48 HD22 -0.08 0.02 0.00 -0.04 7.74 7.64 1cdsA5 ASP 49 H -0.11 0.05 0.08 -0.55 8.40 7.86 1cdsA5 ASP 49 HA -0.00 0.15 0.49 -0.75 4.63 4.52 1cdsA5 ASP 49 HB2 0.05 -0.12 0.13 -0.04 2.71 2.72 1cdsA5 ASP 49 HB3 0.30 0.10 0.20 -0.04 2.70 3.26 1cdsA5 VAL 50 H -0.25 -0.21 -0.45 -0.55 8.24 6.77 1cdsA5 VAL 50 HA -0.20 0.27 0.84 -0.75 4.13 4.28 1cdsA5 VAL 50 HB -0.61 -0.10 -0.01 -0.04 2.12 1.36 1cdsA5 VAL 50 HG13 -0.76 0.03 -0.15 -0.04 0.97 0.06 1cdsA5 VAL 50 HG23 -0.98 0.04 -0.11 -0.04 0.95 -0.15 1cdsA5 THR 51 H -0.35 -0.09 -0.25 -0.55 8.28 7.05 1cdsA5 THR 51 HA -0.21 0.10 0.34 -0.75 4.39 3.86 1cdsA5 THR 51 HB -0.34 0.07 -0.02 -0.04 4.32 4.00 1cdsA5 THR 51 HG23 -0.36 0.04 0.02 -0.04 1.22 0.88 1cdsA5 THR 52 H -0.13 0.14 -0.47 -0.55 8.28 7.27 1cdsA5 THR 52 HA -0.07 0.18 0.72 -0.75 4.39 4.47 1cdsA5 THR 52 HB -0.03 -0.00 -0.01 -0.04 4.32 4.24 1cdsA5 THR 52 HG23 -0.04 -0.00 -0.00 -0.04 1.22 1.13 1cdsA5 ARG 53 H 0.06 0.06 -0.34 -0.55 8.46 7.69 1cdsA5 ARG 53 HA 0.10 0.05 0.37 -0.75 4.34 4.11 1cdsA5 ARG 53 HB2 0.57 0.03 0.24 -0.04 1.90 2.69 1cdsA5 ARG 53 HB3 0.46 -0.02 0.03 -0.04 1.80 2.23 1cdsA5 ARG 53 HG2 0.15 -0.13 0.11 -0.04 1.67 1.76 1cdsA5 ARG 53 HG3 0.37 0.05 0.20 -0.04 1.67 2.25 1cdsA5 ARG 53 HD2 0.07 0.02 0.08 -0.04 3.22 3.35 1cdsA5 ARG 53 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1cdsA5 LEU 54 H 0.03 0.33 -0.42 -0.55 8.37 7.77 1cdsA5 LEU 54 HA 0.07 0.14 0.58 -0.75 4.35 4.38 1cdsA5 LEU 54 HB2 -0.16 0.01 -0.08 -0.04 1.64 1.37 1cdsA5 LEU 54 HB3 -0.19 -0.02 -0.02 -0.04 1.64 1.37 1cdsA5 LEU 54 HG 0.04 -0.05 -0.05 -0.04 1.64 1.54 1cdsA5 LEU 54 HD13 -0.38 -0.03 -0.12 -0.04 0.93 0.36 1cdsA5 LEU 54 HD23 0.21 0.01 -0.12 -0.04 0.89 0.95 1cdsA5 ARG 55 H -0.03 0.04 -0.75 -0.55 8.46 7.17 1cdsA5 ARG 55 HA -0.04 0.02 0.31 -0.75 4.34 3.88 1cdsA5 ARG 55 HB2 0.00 0.14 -0.55 -0.04 1.90 1.45 1cdsA5 ARG 55 HB3 -0.01 -0.09 0.27 -0.04 1.80 1.93 1cdsA5 ARG 55 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 1cdsA5 ARG 55 HG3 -0.01 0.12 0.00 -0.04 1.67 1.75 1cdsA5 ARG 55 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 1cdsA5 ARG 55 HD3 0.01 0.06 -0.11 -0.04 3.22 3.15 1cdsA5 GLU 56 H -0.10 0.30 -0.09 -0.55 8.60 8.17 1cdsA5 GLU 56 HA -0.05 0.15 0.88 -0.75 4.29 4.51 1cdsA5 GLU 56 HB2 -0.16 0.10 -0.26 -0.04 2.09 1.73 1cdsA5 GLU 56 HB3 -0.14 -0.04 -0.17 -0.04 1.99 1.59 1cdsA5 GLU 56 HG2 -0.07 -0.00 -0.31 -0.04 2.34 1.91 1cdsA5 GLU 56 HG3 -0.04 -0.32 0.05 -0.04 2.34 1.98 1cdsA5 ASN 57 H -0.04 0.03 0.13 -0.55 8.53 8.10 1cdsA5 ASN 57 HA -0.10 0.24 0.94 -0.75 4.76 5.09 1cdsA5 ASN 57 HB2 -0.02 -0.03 0.04 -0.04 2.88 2.84 1cdsA5 ASN 57 HB3 -0.04 0.01 0.06 -0.04 2.79 2.78 1cdsA5 ASN 57 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.91 1cdsA5 ASN 57 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1cdsA5 GLU 58 H -0.00 -0.01 0.09 -0.55 8.60 8.13 1cdsA5 GLU 58 HA 0.06 0.21 0.83 -0.75 4.29 4.63 1cdsA5 GLU 58 HB2 0.02 -0.00 0.23 -0.04 2.09 2.30 1cdsA5 GLU 58 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 1cdsA5 GLU 58 HG2 0.03 0.08 -0.09 -0.04 2.34 2.31 1cdsA5 GLU 58 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.24 1cdsA5 LEU 59 H 0.11 0.40 -0.20 -0.55 8.37 8.14 1cdsA5 LEU 59 HA 0.06 0.18 0.60 -0.75 4.35 4.44 1cdsA5 LEU 59 HB2 -0.01 -0.02 -0.25 -0.04 1.64 1.32 1cdsA5 LEU 59 HB3 -0.02 0.06 -0.36 -0.04 1.64 1.28 1cdsA5 LEU 59 HG -0.15 0.01 -0.28 -0.04 1.64 1.18 1cdsA5 LEU 59 HD13 -0.01 -0.01 -0.47 -0.04 0.93 0.40 1cdsA5 LEU 59 HD23 -0.00 0.05 -0.45 -0.04 0.89 0.45 1cdsA5 THR 60 H 0.07 0.46 0.22 -0.55 8.28 8.48 1cdsA5 THR 60 HA 0.14 0.16 0.68 -0.75 4.39 4.62 1cdsA5 THR 60 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1cdsA5 THR 60 HG23 -0.09 0.01 0.06 -0.04 1.22 1.16 1cdsA5 TYR 61 H -0.17 0.22 0.11 -0.55 8.29 7.90 1cdsA5 TYR 61 HA -0.05 0.12 0.59 -0.75 4.56 4.47 1cdsA5 TYR 61 HB2 -0.24 -0.00 -0.08 -0.04 3.06 2.70 1cdsA5 TYR 61 HB3 -0.11 0.09 -0.33 -0.04 2.98 2.60 1cdsA5 TYR 61 HD2 -0.02 0.07 -0.09 -0.04 7.15 7.07 1cdsA5 TYR 61 HE2 -0.15 0.19 -0.08 -0.04 6.85 6.77 1cdsA5 TYR 62 H 0.08 0.38 0.04 -0.55 8.29 8.24 1cdsA5 TYR 62 HA -0.26 0.16 1.02 -0.75 4.56 4.73 1cdsA5 TYR 62 HB2 -0.11 -0.02 0.05 -0.04 3.06 2.94 1cdsA5 TYR 62 HB3 -0.03 0.03 0.23 -0.04 2.98 3.17 1cdsA5 TYR 62 HD2 -0.05 -0.08 -0.35 -0.04 7.15 6.64 1cdsA5 TYR 62 HE2 0.01 -0.05 -0.10 -0.04 6.85 6.67 1cdsA5 CYS 63 H -0.43 0.18 0.15 -0.55 8.50 7.85 1cdsA5 CYS 63 HA 0.08 0.44 0.98 -0.75 4.58 5.33 1cdsA5 CYS 63 HB2 -0.41 -0.03 0.20 -0.04 2.97 2.68 1cdsA5 CYS 63 HB3 -0.22 0.00 0.04 -0.04 2.97 2.75 1cdsA5 CYS 64 H 0.21 0.34 0.24 -0.55 8.50 8.74 1cdsA5 CYS 64 HA 0.29 0.26 0.88 -0.75 4.58 5.25 1cdsA5 CYS 64 HB2 0.25 0.14 -0.13 -0.04 2.97 3.18 1cdsA5 CYS 64 HB3 0.13 -0.14 0.02 -0.04 2.97 2.94 1cdsA5 LYS 65 H 0.13 0.12 0.13 -0.55 8.42 8.23 1cdsA5 LYS 65 HA 0.13 0.14 0.59 -0.75 4.32 4.43 1cdsA5 LYS 65 HB2 0.12 0.04 -0.30 -0.04 1.87 1.69 1cdsA5 LYS 65 HB3 0.05 -0.00 0.10 -0.04 1.79 1.90 1cdsA5 LYS 65 HG2 0.06 0.04 0.17 -0.04 1.46 1.68 1cdsA5 LYS 65 HG3 0.05 0.01 0.08 -0.04 1.46 1.55 1cdsA5 LYS 65 HD2 -0.00 -0.02 0.08 -0.04 1.69 1.71 1cdsA5 LYS 65 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1cdsA5 LYS 65 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 1cdsA5 LYS 65 HE3 -0.10 -0.00 -0.00 -0.04 2.99 2.84 1cdsA5 LYS 66 H 0.06 0.01 0.14 -0.55 8.42 8.08 1cdsA5 LYS 66 HA 0.02 0.29 0.92 -0.75 4.32 4.80 1cdsA5 LYS 66 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.75 1cdsA5 LYS 66 HB3 -0.04 0.09 -0.06 -0.04 1.79 1.74 1cdsA5 LYS 66 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1cdsA5 LYS 66 HG3 0.01 0.07 0.11 -0.04 1.46 1.62 1cdsA5 LYS 66 HD2 0.03 0.06 -0.05 -0.04 1.69 1.68 1cdsA5 LYS 66 HD3 0.04 -0.16 -0.33 -0.04 1.68 1.19 1cdsA5 LYS 66 HE2 0.05 0.01 -0.03 -0.04 2.99 2.99 1cdsA5 LYS 66 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1cdsA5 ASP 67 H -0.01 0.19 0.09 -0.55 8.40 8.13 1cdsA5 ASP 67 HA -0.02 -0.11 0.61 -0.75 4.63 4.36 1cdsA5 ASP 67 HB2 -0.02 0.02 0.19 -0.04 2.71 2.86 1cdsA5 ASP 67 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 1cdsA5 LEU 68 H -0.05 0.58 0.30 -0.55 8.37 8.65 1cdsA5 LEU 68 HA -0.02 -0.08 0.27 -0.75 4.35 3.76 1cdsA5 LEU 68 HB2 -0.02 0.31 0.20 -0.04 1.64 2.08 1cdsA5 LEU 68 HB3 0.20 -0.06 0.09 -0.04 1.64 1.83 1cdsA5 LEU 68 HG -0.12 -0.14 -0.52 -0.04 1.64 0.82 1cdsA5 LEU 68 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.73 1cdsA5 LEU 68 HD23 -0.63 -0.02 -0.27 -0.04 0.89 -0.07 1cdsA5 CYS 69 H -0.07 0.23 -0.04 -0.55 8.50 8.07 1cdsA5 CYS 69 HA -0.67 0.26 0.62 -0.75 4.58 4.04 1cdsA5 CYS 69 HB2 -0.10 -0.01 -0.07 -0.04 2.97 2.75 1cdsA5 CYS 69 HB3 -0.02 -0.10 0.04 -0.04 2.97 2.86 1cdsA5 ASN 70 H -0.00 -0.01 -0.20 -0.55 8.53 7.77 1cdsA5 ASN 70 HA 0.09 0.26 0.67 -0.75 4.76 5.03 1cdsA5 ASN 70 HB2 0.17 -0.14 0.07 -0.04 2.88 2.93 1cdsA5 ASN 70 HB3 0.15 0.10 0.12 -0.04 2.79 3.12 1cdsA5 ASN 70 HD21 0.08 -0.01 -0.88 -0.04 7.03 6.18 1cdsA5 ASN 70 HD22 0.18 -0.06 -0.23 -0.04 7.74 7.58 1cdsA5 PHE 71 H -0.21 0.12 -0.74 -0.55 8.34 6.96 1cdsA5 PHE 71 HA -0.28 0.07 0.30 -0.75 4.62 3.96 1cdsA5 PHE 71 HB2 -0.12 -0.12 0.09 -0.04 3.15 2.96 1cdsA5 PHE 71 HB3 0.01 0.05 0.01 -0.04 3.06 3.10 1cdsA5 PHE 71 HD2 -0.00 -0.09 -0.28 -0.04 7.28 6.87 1cdsA5 PHE 71 HE2 -0.03 0.08 -0.20 -0.04 7.38 7.19 1cdsA5 PHE 71 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 1cdsA5 ASN 72 H -0.09 0.17 0.01 -0.55 8.53 8.08 1cdsA5 ASN 72 HA -0.06 0.15 0.54 -0.75 4.76 4.64 1cdsA5 ASN 72 HB2 -0.12 0.02 0.09 -0.04 2.88 2.83 1cdsA5 ASN 72 HB3 -0.16 0.02 0.20 -0.04 2.79 2.81 1cdsA5 ASN 72 HD21 -0.05 0.01 -0.12 -0.04 7.03 6.83 1cdsA5 ASN 72 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.56 1cdsA5 GLU 73 H -0.10 0.43 -0.77 -0.55 8.60 7.62 1cdsA5 GLU 73 HA -0.24 0.05 0.40 -0.75 4.29 3.75 1cdsA5 GLU 73 HB2 -1.34 -0.09 -0.41 -0.04 2.09 0.21 1cdsA5 GLU 73 HB3 -0.75 0.01 0.14 -0.04 1.99 1.35 1cdsA5 GLU 73 HG2 -0.24 -0.04 0.04 -0.04 2.34 2.06 1cdsA5 GLU 73 HG3 -0.29 0.19 0.20 -0.04 2.34 2.40 1cdsA5 GLN 74 H -0.06 0.11 -0.12 -0.55 8.47 7.87 1cdsA5 GLN 74 HA -0.09 0.14 0.54 -0.75 4.36 4.19 1cdsA5 GLN 74 HB2 0.29 0.02 -0.32 -0.04 2.15 2.10 1cdsA5 GLN 74 HB3 -0.15 -0.01 0.19 -0.04 2.02 2.01 1cdsA5 GLN 74 HG2 -0.26 0.01 0.05 -0.04 2.40 2.17 1cdsA5 GLN 74 HG3 -0.72 -0.04 0.02 -0.04 2.39 1.62 1cdsA5 GLN 74 HE21 -0.14 -0.04 0.01 -0.04 6.97 6.76 1cdsA5 GLN 74 HE22 0.03 -0.02 0.05 -0.04 7.69 7.71 1cdsA5 LEU 75 H -0.10 0.20 -0.03 -0.55 8.37 7.90 1cdsA5 LEU 75 HA -0.08 0.08 0.41 -0.75 4.35 4.00 1cdsA5 LEU 75 HB2 -0.06 0.14 -0.43 -0.04 1.64 1.25 1cdsA5 LEU 75 HB3 -0.04 -0.07 -0.06 -0.04 1.64 1.43 1cdsA5 LEU 75 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1cdsA5 LEU 75 HD13 0.04 0.05 0.07 -0.04 0.93 1.06 1cdsA5 LEU 75 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 1cdsA5 GLU 76 H -0.06 0.02 0.06 -0.55 8.60 8.08 1cdsA5 GLU 76 HA -0.03 0.18 0.62 -0.75 4.29 4.31 1cdsA5 GLU 76 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.03 1cdsA5 GLU 76 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 1cdsA5 GLU 76 HG2 -0.03 0.03 -0.00 -0.04 2.34 2.30 1cdsA5 GLU 76 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1cdsA5 ASN 77 H -0.03 0.20 0.05 -0.55 8.53 8.20 1cdsA5 ASN 77 HA -0.03 0.25 0.67 -0.75 4.76 4.89 1cdsA5 ASN 77 HB2 -0.02 -0.01 0.03 -0.04 2.88 2.84 1cdsA5 ASN 77 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 1cdsA5 ASN 77 HD21 -0.02 -0.05 -0.20 -0.04 7.03 6.72 1cdsA5 ASN 77 HD22 -0.01 0.04 -0.18 -0.04 7.74 7.55