============================================================================= 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 9.032 -1.783 -6.223 -99.200 -91.000 PHE 23 1.000 -4.155 -7.340 -2.570 -99.200 -91.000 TYR 36 0.840 -2.846 7.417 -2.547 -99.200 -91.000 TRP 40 1.040 -7.416 -2.351 -6.523 -99.200 -91.000 TRP6 40 1.020 -7.576 -0.763 -4.736 -99.200 -91.000 PHE 42 1.000 -6.251 -6.341 -15.453 -99.200 -91.000 HIS 44 0.900 -12.131 -6.145 -6.747 -99.200 -91.000 PHE 47 1.000 -11.613 6.211 -14.369 -99.200 -91.000 TYR 61 0.840 -8.231 2.829 -12.527 -99.200 -91.000 TYR 62 0.840 -0.298 0.685 -16.639 -99.200 -91.000 PHE 71 1.000 8.533 -0.204 -13.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdsA3 LEU 1 HA 0.01 -0.07 0.06 -0.75 4.35 3.59 1cdsA3 LEU 1 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 1cdsA3 LEU 1 HB3 0.03 0.01 0.12 -0.04 1.64 1.75 1cdsA3 LEU 1 HG 0.05 -0.01 -0.09 -0.04 1.64 1.56 1cdsA3 LEU 1 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.67 1cdsA3 LEU 1 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 1cdsA3 GLN 2 H -0.03 0.02 0.11 -0.55 8.47 8.02 1cdsA3 GLN 2 HA -0.07 0.13 0.74 -0.75 4.36 4.41 1cdsA3 GLN 2 HB2 -0.10 -0.15 0.04 -0.04 2.15 1.90 1cdsA3 GLN 2 HB3 -0.12 0.03 0.02 -0.04 2.02 1.91 1cdsA3 GLN 2 HG2 -0.03 0.08 -0.09 -0.04 2.40 2.32 1cdsA3 GLN 2 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 1cdsA3 GLN 2 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.87 1cdsA3 GLN 2 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1cdsA3 CYS 3 H -0.17 0.52 0.26 -0.55 8.50 8.56 1cdsA3 CYS 3 HA -0.23 -0.06 0.62 -0.75 4.58 4.15 1cdsA3 CYS 3 HB2 -0.10 0.07 -0.11 -0.04 2.97 2.79 1cdsA3 CYS 3 HB3 -0.06 0.08 -0.01 -0.04 2.97 2.94 1cdsA3 TYR 4 H 0.02 0.06 0.06 -0.55 8.29 7.89 1cdsA3 TYR 4 HA 0.01 0.29 0.57 -0.75 4.56 4.67 1cdsA3 TYR 4 HB2 0.01 0.02 -0.06 -0.04 3.06 2.99 1cdsA3 TYR 4 HB3 0.02 -0.10 -0.21 -0.04 2.98 2.65 1cdsA3 TYR 4 HD2 0.02 -0.01 -0.43 -0.04 7.15 6.69 1cdsA3 TYR 4 HE2 0.08 0.06 -0.21 -0.04 6.85 6.74 1cdsA3 ASN 5 H 0.15 0.22 0.06 -0.55 8.53 8.42 1cdsA3 ASN 5 HA 0.07 0.23 0.61 -0.75 4.76 4.91 1cdsA3 ASN 5 HB2 0.00 0.06 -0.38 -0.04 2.88 2.52 1cdsA3 ASN 5 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 1cdsA3 ASN 5 HD21 0.02 -0.06 -0.17 -0.04 7.03 6.78 1cdsA3 ASN 5 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.65 1cdsA3 CYS 6 H 0.05 0.30 0.28 -0.55 8.50 8.58 1cdsA3 CYS 6 HA 0.03 0.22 1.01 -0.75 4.58 5.09 1cdsA3 CYS 6 HB2 0.02 -0.08 0.14 -0.04 2.97 3.01 1cdsA3 CYS 6 HB3 0.01 0.02 0.12 -0.04 2.97 3.08 1cdsA3 PRO 7 HA 0.04 0.13 0.48 -0.51 4.44 4.58 1cdsA3 PRO 7 HB2 0.02 0.03 0.06 -0.04 2.28 2.35 1cdsA3 PRO 7 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 1cdsA3 PRO 7 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1cdsA3 PRO 7 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1cdsA3 PRO 7 HD2 0.01 0.04 0.26 -0.04 3.68 3.96 1cdsA3 PRO 7 HD3 0.02 0.20 0.27 -0.04 3.65 4.09 1cdsA3 ASN 8 H 0.01 -0.00 -0.30 -0.55 8.53 7.69 1cdsA3 ASN 8 HA 0.02 0.24 0.79 -0.75 4.76 5.06 1cdsA3 ASN 8 HB2 -0.00 -0.09 -0.11 -0.04 2.88 2.63 1cdsA3 ASN 8 HB3 -0.02 0.02 -0.11 -0.04 2.79 2.63 1cdsA3 ASN 8 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 1cdsA3 ASN 8 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1cdsA3 PRO 9 HA -0.28 0.31 0.58 -0.51 4.44 4.54 1cdsA3 PRO 9 HB2 -0.20 -0.08 0.25 -0.04 2.28 2.22 1cdsA3 PRO 9 HB3 -0.39 0.07 0.13 -0.04 2.02 1.79 1cdsA3 PRO 9 HG2 -0.07 0.02 0.15 -0.04 2.03 2.09 1cdsA3 PRO 9 HG3 -0.07 0.06 0.11 -0.04 2.03 2.09 1cdsA3 PRO 9 HD2 -0.03 0.08 0.14 -0.04 3.68 3.82 1cdsA3 PRO 9 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 1cdsA3 THR 10 H -0.08 0.41 0.25 -0.55 8.28 8.32 1cdsA3 THR 10 HA -0.05 0.17 0.68 -0.75 4.39 4.43 1cdsA3 THR 10 HB -0.03 -0.27 0.01 -0.04 4.32 3.99 1cdsA3 THR 10 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.12 1cdsA3 ALA 11 H -0.05 0.22 0.07 -0.55 8.40 8.10 1cdsA3 ALA 11 HA -0.04 0.17 0.72 -0.75 4.34 4.43 1cdsA3 ALA 11 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1cdsA3 ASP 12 H -0.04 -0.12 -0.56 -0.55 8.40 7.12 1cdsA3 ASP 12 HA -0.07 0.14 0.18 -0.75 4.63 4.13 1cdsA3 ASP 12 HB2 -0.04 0.08 -0.51 -0.04 2.71 2.19 1cdsA3 ASP 12 HB3 -0.05 -0.08 0.03 -0.04 2.70 2.56 1cdsA3 CYS 13 H -0.05 0.01 -0.04 -0.55 8.50 7.87 1cdsA3 CYS 13 HA -0.03 0.04 0.36 -0.75 4.58 4.20 1cdsA3 CYS 13 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.00 1cdsA3 CYS 13 HB3 0.02 0.03 -0.06 -0.04 2.97 2.92 1cdsA3 LYS 14 H -0.01 0.12 0.14 -0.55 8.42 8.11 1cdsA3 LYS 14 HA -0.18 0.25 0.80 -0.75 4.32 4.43 1cdsA3 LYS 14 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 1cdsA3 LYS 14 HB3 0.03 -0.03 0.18 -0.04 1.79 1.93 1cdsA3 LYS 14 HG2 -0.18 0.11 -0.00 -0.04 1.46 1.35 1cdsA3 LYS 14 HG3 -0.06 0.02 -0.02 -0.04 1.46 1.37 1cdsA3 LYS 14 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 1cdsA3 LYS 14 HD3 0.10 -0.06 0.09 -0.04 1.68 1.78 1cdsA3 LYS 14 HE2 0.08 -0.03 0.00 -0.04 2.99 3.01 1cdsA3 LYS 14 HE3 -0.05 0.06 -0.01 -0.04 2.99 2.96 1cdsA3 THR 15 H 0.11 0.03 -0.17 -0.55 8.28 7.70 1cdsA3 THR 15 HA 0.09 0.12 0.62 -0.75 4.39 4.46 1cdsA3 THR 15 HB 0.08 0.10 0.30 -0.04 4.32 4.76 1cdsA3 THR 15 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 1cdsA3 ALA 16 H 0.16 0.38 0.12 -0.55 8.40 8.52 1cdsA3 ALA 16 HA -0.16 0.02 0.25 -0.75 4.34 3.70 1cdsA3 ALA 16 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 1cdsA3 VAL 17 H -0.15 0.32 0.24 -0.55 8.24 8.10 1cdsA3 VAL 17 HA -0.03 -0.02 0.51 -0.75 4.13 3.84 1cdsA3 VAL 17 HB -0.01 0.17 -0.20 -0.04 2.12 2.04 1cdsA3 VAL 17 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 1cdsA3 VAL 17 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1cdsA3 ASN 18 H -0.03 0.11 0.10 -0.55 8.53 8.16 1cdsA3 ASN 18 HA -0.05 -0.02 0.53 -0.75 4.76 4.47 1cdsA3 ASN 18 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 1cdsA3 ASN 18 HB3 -0.01 0.14 -0.06 -0.04 2.79 2.83 1cdsA3 ASN 18 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1cdsA3 ASN 18 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1cdsA3 CYS 19 H -0.03 0.33 0.29 -0.55 8.50 8.54 1cdsA3 CYS 19 HA -0.11 -0.06 0.41 -0.75 4.58 4.07 1cdsA3 CYS 19 HB2 0.03 0.16 0.20 -0.04 2.97 3.31 1cdsA3 CYS 19 HB3 0.07 0.05 -0.02 -0.04 2.97 3.02 1cdsA3 SER 20 H -0.01 0.02 0.15 -0.55 8.46 8.08 1cdsA3 SER 20 HA 0.07 0.02 0.30 -0.75 4.49 4.13 1cdsA3 SER 20 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 1cdsA3 SER 20 HB3 0.30 0.11 0.00 -0.04 3.93 4.30 1cdsA3 SER 21 H 0.06 0.03 0.11 -0.55 8.46 8.11 1cdsA3 SER 21 HA 0.02 0.07 0.36 -0.75 4.49 4.18 1cdsA3 SER 21 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 1cdsA3 SER 21 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 1cdsA3 ASP 22 H -0.11 0.08 0.11 -0.55 8.40 7.93 1cdsA3 ASP 22 HA -0.27 -0.06 0.29 -0.75 4.63 3.84 1cdsA3 ASP 22 HB2 -0.71 0.30 0.25 -0.04 2.71 2.51 1cdsA3 ASP 22 HB3 -0.48 -0.08 0.13 -0.04 2.70 2.24 1cdsA3 PHE 23 H -0.06 0.08 -0.17 -0.55 8.34 7.64 1cdsA3 PHE 23 HA -0.06 -0.00 0.31 -0.75 4.62 4.11 1cdsA3 PHE 23 HB2 -0.03 0.31 -0.23 -0.04 3.15 3.15 1cdsA3 PHE 23 HB3 -0.01 -0.12 -0.12 -0.04 3.06 2.77 1cdsA3 PHE 23 HD2 -0.07 -0.02 -0.53 -0.04 7.28 6.62 1cdsA3 PHE 23 HE2 -0.24 -0.09 -0.04 -0.04 7.38 6.98 1cdsA3 PHE 23 HZ -0.19 -0.08 0.00 -0.04 7.32 7.01 1cdsA3 ASP 24 H 0.09 0.07 0.07 -0.55 8.40 8.08 1cdsA3 ASP 24 HA 0.08 0.29 0.91 -0.75 4.63 5.16 1cdsA3 ASP 24 HB2 0.03 -0.13 0.08 -0.04 2.71 2.64 1cdsA3 ASP 24 HB3 0.06 0.01 0.20 -0.04 2.70 2.93 1cdsA3 ALA 25 H 0.18 0.25 -0.05 -0.55 8.40 8.23 1cdsA3 ALA 25 HA 0.16 0.35 0.87 -0.75 4.34 4.97 1cdsA3 ALA 25 HB3 0.22 -0.06 -0.22 -0.04 1.41 1.31 1cdsA3 CYS 26 H 0.06 0.29 0.12 -0.55 8.50 8.42 1cdsA3 CYS 26 HA 0.05 0.03 0.45 -0.75 4.58 4.35 1cdsA3 CYS 26 HB2 0.01 0.05 0.08 -0.04 2.97 3.06 1cdsA3 CYS 26 HB3 0.00 -0.05 -0.06 -0.04 2.97 2.82 1cdsA3 LEU 27 H 0.07 0.32 0.28 -0.55 8.37 8.49 1cdsA3 LEU 27 HA -0.00 0.13 0.87 -0.75 4.35 4.59 1cdsA3 LEU 27 HB2 0.18 0.00 -0.10 -0.04 1.64 1.69 1cdsA3 LEU 27 HB3 0.17 0.29 0.21 -0.04 1.64 2.27 1cdsA3 LEU 27 HG -0.05 -0.08 -0.38 -0.04 1.64 1.09 1cdsA3 LEU 27 HD13 -0.39 -0.02 -0.17 -0.04 0.93 0.31 1cdsA3 LEU 27 HD23 -0.22 0.01 -0.10 -0.04 0.89 0.54 1cdsA3 ILE 28 H 0.03 0.43 -0.10 -0.55 8.25 8.07 1cdsA3 ILE 28 HA 0.05 0.23 0.99 -0.75 4.18 4.69 1cdsA3 ILE 28 HB 0.04 -0.10 -0.02 -0.04 1.89 1.77 1cdsA3 ILE 28 HG12 0.03 0.06 -0.08 -0.04 1.49 1.45 1cdsA3 ILE 28 HG13 0.03 0.06 -0.03 -0.04 1.21 1.23 1cdsA3 ILE 28 HG23 0.19 -0.04 0.17 -0.04 0.93 1.21 1cdsA3 ILE 28 HD13 0.00 -0.06 -0.01 -0.04 0.88 0.76 1cdsA3 THR 29 H 0.05 0.47 -0.01 -0.55 8.28 8.25 1cdsA3 THR 29 HA 0.03 0.16 0.47 -0.75 4.39 4.29 1cdsA3 THR 29 HB 0.11 0.12 0.08 -0.04 4.32 4.58 1cdsA3 THR 29 HG23 0.07 -0.04 -0.24 -0.04 1.22 0.97 1cdsA3 LYS 30 H 0.03 0.00 -0.09 -0.55 8.42 7.81 1cdsA3 LYS 30 HA 0.01 0.16 0.75 -0.75 4.32 4.49 1cdsA3 LYS 30 HB2 0.00 0.02 -0.22 -0.04 1.87 1.63 1cdsA3 LYS 30 HB3 0.00 -0.04 0.19 -0.04 1.79 1.90 1cdsA3 LYS 30 HG2 -0.01 0.18 -0.13 -0.04 1.46 1.46 1cdsA3 LYS 30 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1cdsA3 LYS 30 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.55 1cdsA3 LYS 30 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1cdsA3 LYS 30 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 1cdsA3 LYS 30 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1cdsA3 ALA 31 H 0.09 0.38 0.09 -0.55 8.40 8.41 1cdsA3 ALA 31 HA 0.05 0.03 0.54 -0.75 4.34 4.20 1cdsA3 ALA 31 HB3 0.11 0.02 0.11 -0.04 1.41 1.61 1cdsA3 GLY 32 H 0.04 0.15 0.17 -0.55 8.43 8.25 1cdsA3 GLY 32 HA2 0.02 0.08 0.38 -0.51 4.01 3.97 1cdsA3 GLY 32 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 1cdsA3 LEU 33 H 0.01 0.06 -0.15 -0.55 8.37 7.75 1cdsA3 LEU 33 HA -0.01 0.26 0.78 -0.75 4.35 4.62 1cdsA3 LEU 33 HB2 -0.00 -0.07 -0.01 -0.04 1.64 1.52 1cdsA3 LEU 33 HB3 -0.01 0.00 0.21 -0.04 1.64 1.80 1cdsA3 LEU 33 HG -0.01 0.07 0.07 -0.04 1.64 1.73 1cdsA3 LEU 33 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1cdsA3 LEU 33 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1cdsA3 GLN 34 H -0.02 0.32 -0.50 -0.55 8.47 7.72 1cdsA3 GLN 34 HA -0.13 0.15 0.58 -0.75 4.36 4.20 1cdsA3 GLN 34 HB2 0.01 -0.16 -0.18 -0.04 2.15 1.78 1cdsA3 GLN 34 HB3 -0.25 0.04 -0.13 -0.04 2.02 1.64 1cdsA3 GLN 34 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 1cdsA3 GLN 34 HG3 -0.09 0.11 0.21 -0.04 2.39 2.58 1cdsA3 GLN 34 HE21 0.06 -0.04 -0.14 -0.04 6.97 6.81 1cdsA3 GLN 34 HE22 0.03 -0.02 -0.10 -0.04 7.69 7.56 1cdsA3 VAL 35 H -0.22 0.18 -0.05 -0.55 8.24 7.61 1cdsA3 VAL 35 HA -0.08 0.18 0.80 -0.75 4.13 4.28 1cdsA3 VAL 35 HB -0.11 0.23 -0.16 -0.04 2.12 2.04 1cdsA3 VAL 35 HG13 -0.02 0.07 0.04 -0.04 0.97 1.02 1cdsA3 VAL 35 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 1cdsA3 TYR 36 H 0.05 0.50 0.08 -0.55 8.29 8.37 1cdsA3 TYR 36 HA 0.02 0.19 0.86 -0.75 4.56 4.87 1cdsA3 TYR 36 HB2 -0.02 -0.13 0.02 -0.04 3.06 2.88 1cdsA3 TYR 36 HB3 0.02 0.04 -0.06 -0.04 2.98 2.94 1cdsA3 TYR 36 HD2 0.01 -0.04 -0.18 -0.04 7.15 6.89 1cdsA3 TYR 36 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.67 1cdsA3 ASN 37 H 0.08 0.17 0.08 -0.55 8.53 8.31 1cdsA3 ASN 37 HA 0.09 0.25 0.93 -0.75 4.76 5.28 1cdsA3 ASN 37 HB2 0.08 -0.14 0.13 -0.04 2.88 2.91 1cdsA3 ASN 37 HB3 0.11 0.07 -0.06 -0.04 2.79 2.88 1cdsA3 ASN 37 HD21 0.06 0.00 -0.08 -0.04 7.03 6.97 1cdsA3 ASN 37 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 1cdsA3 LYS 38 H 0.10 0.47 0.36 -0.55 8.42 8.79 1cdsA3 LYS 38 HA 0.01 0.15 0.71 -0.75 4.32 4.44 1cdsA3 LYS 38 HB2 0.21 -0.06 -0.21 -0.04 1.87 1.77 1cdsA3 LYS 38 HB3 0.15 0.09 -0.07 -0.04 1.79 1.92 1cdsA3 LYS 38 HG2 0.03 -0.02 0.15 -0.04 1.46 1.58 1cdsA3 LYS 38 HG3 0.12 0.11 -0.21 -0.04 1.46 1.45 1cdsA3 LYS 38 HD2 0.14 0.00 -0.04 -0.04 1.69 1.75 1cdsA3 LYS 38 HD3 0.09 0.01 -0.02 -0.04 1.68 1.72 1cdsA3 LYS 38 HE2 0.21 0.00 -0.13 -0.04 2.99 3.03 1cdsA3 LYS 38 HE3 0.21 -0.05 -0.16 -0.04 2.99 2.94 1cdsA3 CYS 39 H -0.26 0.16 0.14 -0.55 8.50 7.98 1cdsA3 CYS 39 HA -0.11 -0.03 0.57 -0.75 4.58 4.26 1cdsA3 CYS 39 HB2 -1.55 0.01 0.12 -0.04 2.97 1.51 1cdsA3 CYS 39 HB3 -0.78 0.05 -0.03 -0.04 2.97 2.17 1cdsA3 TRP 40 H 0.23 0.36 0.23 -0.55 7.97 8.24 1cdsA3 TRP 40 HA 0.35 0.16 0.82 -0.75 4.62 5.20 1cdsA3 TRP 40 HB2 0.01 0.01 -0.27 -0.04 3.23 2.94 1cdsA3 TRP 40 HB3 0.01 0.10 -0.13 -0.04 3.23 3.17 1cdsA3 TRP 40 HD1 0.00 0.27 -0.08 -0.04 7.22 7.38 1cdsA3 TRP 40 HE1 0.07 -0.01 -0.08 -0.04 10.20 10.14 1cdsA3 TRP 40 HE3 0.00 0.04 -0.18 -0.04 7.59 7.41 1cdsA3 TRP 40 HZ2 -0.05 0.25 0.07 -0.04 7.44 7.66 1cdsA3 TRP 40 HZ3 -0.04 0.02 -0.07 -0.04 7.13 6.99 1cdsA3 TRP 40 HH2 -0.06 -0.05 0.00 -0.04 7.19 7.04 1cdsA3 LYS 41 H -0.09 0.13 0.11 -0.55 8.42 8.01 1cdsA3 LYS 41 HA 0.08 -0.04 0.70 -0.75 4.32 4.30 1cdsA3 LYS 41 HB2 -0.49 0.18 0.07 -0.04 1.87 1.59 1cdsA3 LYS 41 HB3 -0.44 -0.25 -0.01 -0.04 1.79 1.05 1cdsA3 LYS 41 HG2 -0.33 0.04 0.03 -0.04 1.46 1.16 1cdsA3 LYS 41 HG3 -0.07 -0.16 0.14 -0.04 1.46 1.33 1cdsA3 LYS 41 HD2 -0.17 -0.01 -0.11 -0.04 1.69 1.35 1cdsA3 LYS 41 HD3 -0.26 0.08 -0.33 -0.04 1.68 1.13 1cdsA3 LYS 41 HE2 -0.42 0.11 -0.08 -0.04 2.99 2.55 1cdsA3 LYS 41 HE3 -0.54 0.00 -0.03 -0.04 2.99 2.38 1cdsA3 PHE 42 H 0.18 0.13 0.11 -0.55 8.34 8.20 1cdsA3 PHE 42 HA 0.08 0.21 0.52 -0.75 4.62 4.68 1cdsA3 PHE 42 HB2 0.02 0.06 0.05 -0.04 3.15 3.24 1cdsA3 PHE 42 HB3 0.02 -0.00 -0.01 -0.04 3.06 3.02 1cdsA3 PHE 42 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1cdsA3 PHE 42 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1cdsA3 PHE 42 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 1cdsA3 GLU 43 H 0.12 0.02 -0.03 -0.55 8.60 8.16 1cdsA3 GLU 43 HA 0.20 0.17 0.43 -0.75 4.29 4.34 1cdsA3 GLU 43 HB2 0.09 0.00 0.09 -0.04 2.09 2.23 1cdsA3 GLU 43 HB3 0.12 -0.01 -0.01 -0.04 1.99 2.06 1cdsA3 GLU 43 HG2 0.19 0.00 -0.04 -0.04 2.34 2.45 1cdsA3 GLU 43 HG3 0.13 0.04 0.05 -0.04 2.34 2.51 1cdsA3 HIS 44 H 0.14 0.00 -0.47 -0.55 8.41 7.54 1cdsA3 HIS 44 HA 0.12 0.12 0.56 -0.75 4.63 4.68 1cdsA3 HIS 44 HB2 0.47 0.01 0.00 -0.04 3.26 3.70 1cdsA3 HIS 44 HB3 0.48 0.01 0.12 -0.04 3.20 3.77 1cdsA3 HIS 44 HD2 -0.24 0.06 0.03 -0.04 6.97 6.78 1cdsA3 HIS 44 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 1cdsA3 CYS 45 H 0.11 0.27 -1.04 -0.55 8.50 7.30 1cdsA3 CYS 45 HA -0.34 0.06 0.59 -0.75 4.58 4.14 1cdsA3 CYS 45 HB2 -0.30 0.28 0.22 -0.04 2.97 3.13 1cdsA3 CYS 45 HB3 -0.19 -0.04 0.23 -0.04 2.97 2.93 1cdsA3 ASN 46 H -0.19 0.21 -0.42 -0.55 8.53 7.58 1cdsA3 ASN 46 HA 0.15 0.32 0.88 -0.75 4.76 5.35 1cdsA3 ASN 46 HB2 0.09 -0.07 0.06 -0.04 2.88 2.92 1cdsA3 ASN 46 HB3 0.09 0.16 -0.05 -0.04 2.79 2.94 1cdsA3 ASN 46 HD21 0.09 0.15 -0.26 -0.04 7.03 6.97 1cdsA3 ASN 46 HD22 0.10 -0.03 0.12 -0.04 7.74 7.89 1cdsA3 PHE 47 H 0.29 0.25 0.08 -0.55 8.34 8.41 1cdsA3 PHE 47 HA -0.02 0.09 0.62 -0.75 4.62 4.55 1cdsA3 PHE 47 HB2 0.06 0.02 0.20 -0.04 3.15 3.39 1cdsA3 PHE 47 HB3 0.03 0.05 0.26 -0.04 3.06 3.37 1cdsA3 PHE 47 HD2 0.12 -0.00 0.01 -0.04 7.28 7.36 1cdsA3 PHE 47 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 1cdsA3 PHE 47 HZ 0.00 0.05 0.03 -0.04 7.32 7.36 1cdsA3 ASN 48 H -0.17 0.19 -0.27 -0.55 8.53 7.74 1cdsA3 ASN 48 HA -0.01 0.14 0.35 -0.75 4.76 4.49 1cdsA3 ASN 48 HB2 0.05 0.09 -0.51 -0.04 2.88 2.46 1cdsA3 ASN 48 HB3 0.00 -0.00 -0.15 -0.04 2.79 2.60 1cdsA3 ASN 48 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.88 1cdsA3 ASN 48 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1cdsA3 ASP 49 H -0.09 0.08 0.05 -0.55 8.40 7.89 1cdsA3 ASP 49 HA 0.00 0.18 0.62 -0.75 4.63 4.67 1cdsA3 ASP 49 HB2 0.02 -0.10 0.17 -0.04 2.71 2.76 1cdsA3 ASP 49 HB3 0.25 0.23 0.17 -0.04 2.70 3.31 1cdsA3 VAL 50 H -0.34 0.06 0.11 -0.55 8.24 7.52 1cdsA3 VAL 50 HA -0.37 0.23 0.80 -0.75 4.13 4.04 1cdsA3 VAL 50 HB -1.04 0.03 0.15 -0.04 2.12 1.21 1cdsA3 VAL 50 HG13 -0.81 -0.01 -0.11 -0.04 0.97 -0.00 1cdsA3 VAL 50 HG23 -1.51 0.09 0.04 -0.04 0.95 -0.46 1cdsA3 THR 51 H -0.33 0.03 -0.06 -0.55 8.28 7.37 1cdsA3 THR 51 HA -0.16 0.02 0.26 -0.75 4.39 3.75 1cdsA3 THR 51 HB -0.04 0.23 -0.15 -0.04 4.32 4.33 1cdsA3 THR 51 HG23 -0.11 -0.03 -0.17 -0.04 1.22 0.87 1cdsA3 THR 52 H -0.07 -0.05 -0.88 -0.55 8.28 6.73 1cdsA3 THR 52 HA -0.01 0.23 0.79 -0.75 4.39 4.64 1cdsA3 THR 52 HB 0.00 0.05 0.13 -0.04 4.32 4.45 1cdsA3 THR 52 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 1cdsA3 ARG 53 H 0.08 0.18 -0.16 -0.55 8.46 8.00 1cdsA3 ARG 53 HA 0.07 0.07 0.41 -0.75 4.34 4.13 1cdsA3 ARG 53 HB2 0.56 0.11 0.31 -0.04 1.90 2.83 1cdsA3 ARG 53 HB3 0.41 -0.00 0.02 -0.04 1.80 2.19 1cdsA3 ARG 53 HG2 0.06 -0.04 0.10 -0.04 1.67 1.75 1cdsA3 ARG 53 HG3 0.19 0.10 0.19 -0.04 1.67 2.12 1cdsA3 ARG 53 HD2 -0.30 -0.00 0.05 -0.04 3.22 2.93 1cdsA3 ARG 53 HD3 -0.06 0.00 0.05 -0.04 3.22 3.17 1cdsA3 LEU 54 H 0.02 0.30 -0.28 -0.55 8.37 7.87 1cdsA3 LEU 54 HA -0.02 0.14 0.52 -0.75 4.35 4.24 1cdsA3 LEU 54 HB2 -0.19 -0.05 -0.10 -0.04 1.64 1.27 1cdsA3 LEU 54 HB3 -0.31 -0.01 -0.00 -0.04 1.64 1.28 1cdsA3 LEU 54 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 1cdsA3 LEU 54 HD13 -0.46 -0.03 -0.09 -0.04 0.93 0.31 1cdsA3 LEU 54 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 1cdsA3 ARG 55 H -0.02 0.08 -0.92 -0.55 8.46 7.05 1cdsA3 ARG 55 HA -0.01 0.06 0.30 -0.75 4.34 3.94 1cdsA3 ARG 55 HB2 -0.02 0.22 0.15 -0.04 1.90 2.21 1cdsA3 ARG 55 HB3 -0.01 -0.09 0.17 -0.04 1.80 1.84 1cdsA3 ARG 55 HG2 -0.00 0.21 -0.24 -0.04 1.67 1.60 1cdsA3 ARG 55 HG3 -0.00 -0.00 -0.27 -0.04 1.67 1.36 1cdsA3 ARG 55 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1cdsA3 ARG 55 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 1cdsA3 GLU 56 H -0.06 0.13 -0.18 -0.55 8.60 7.95 1cdsA3 GLU 56 HA -0.01 0.24 0.81 -0.75 4.29 4.57 1cdsA3 GLU 56 HB2 -0.09 -0.05 -0.08 -0.04 2.09 1.83 1cdsA3 GLU 56 HB3 -0.02 -0.29 0.06 -0.04 1.99 1.70 1cdsA3 GLU 56 HG2 -0.09 0.24 -0.54 -0.04 2.34 1.91 1cdsA3 GLU 56 HG3 -0.14 -0.06 -0.17 -0.04 2.34 1.93 1cdsA3 ASN 57 H 0.01 0.03 0.09 -0.55 8.53 8.11 1cdsA3 ASN 57 HA 0.03 0.08 0.45 -0.75 4.76 4.57 1cdsA3 ASN 57 HB2 0.02 0.04 -0.41 -0.04 2.88 2.49 1cdsA3 ASN 57 HB3 0.03 -0.02 0.09 -0.04 2.79 2.86 1cdsA3 ASN 57 HD21 0.02 0.32 0.31 -0.04 7.03 7.64 1cdsA3 ASN 57 HD22 0.03 -0.07 0.04 -0.04 7.74 7.71 1cdsA3 GLU 58 H 0.02 -0.02 -0.01 -0.55 8.60 8.05 1cdsA3 GLU 58 HA 0.11 0.11 0.43 -0.75 4.29 4.19 1cdsA3 GLU 58 HB2 0.05 0.18 -0.32 -0.04 2.09 1.96 1cdsA3 GLU 58 HB3 0.04 -0.09 0.17 -0.04 1.99 2.07 1cdsA3 GLU 58 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.31 1cdsA3 GLU 58 HG3 0.07 0.05 0.13 -0.04 2.34 2.56 1cdsA3 LEU 59 H 0.07 0.26 0.13 -0.55 8.37 8.28 1cdsA3 LEU 59 HA 0.04 0.24 0.59 -0.75 4.35 4.46 1cdsA3 LEU 59 HB2 0.03 -0.08 -0.15 -0.04 1.64 1.39 1cdsA3 LEU 59 HB3 0.03 0.08 -0.17 -0.04 1.64 1.54 1cdsA3 LEU 59 HG -0.04 -0.03 -0.03 -0.04 1.64 1.49 1cdsA3 LEU 59 HD13 -0.08 0.01 -0.26 -0.04 0.93 0.56 1cdsA3 LEU 59 HD23 -0.08 -0.00 -0.20 -0.04 0.89 0.57 1cdsA3 THR 60 H 0.01 0.23 -0.12 -0.55 8.28 7.85 1cdsA3 THR 60 HA -0.12 0.21 0.85 -0.75 4.39 4.58 1cdsA3 THR 60 HB -0.03 0.01 0.22 -0.04 4.32 4.48 1cdsA3 THR 60 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1cdsA3 TYR 61 H -0.16 0.21 -0.18 -0.55 8.29 7.61 1cdsA3 TYR 61 HA -0.13 0.00 0.34 -0.75 4.56 4.02 1cdsA3 TYR 61 HB2 -0.37 0.04 -0.11 -0.04 3.06 2.57 1cdsA3 TYR 61 HB3 -0.36 -0.06 -0.05 -0.04 2.98 2.47 1cdsA3 TYR 61 HD2 -0.42 -0.02 -0.09 -0.04 7.15 6.59 1cdsA3 TYR 61 HE2 -1.03 0.17 -0.14 -0.04 6.85 5.80 1cdsA3 TYR 62 H 0.05 0.42 -0.00 -0.55 8.29 8.21 1cdsA3 TYR 62 HA -0.18 0.16 0.86 -0.75 4.56 4.64 1cdsA3 TYR 62 HB2 -0.11 0.01 -0.01 -0.04 3.06 2.92 1cdsA3 TYR 62 HB3 -0.07 -0.00 0.20 -0.04 2.98 3.07 1cdsA3 TYR 62 HD2 -0.07 -0.10 -0.05 -0.04 7.15 6.89 1cdsA3 TYR 62 HE2 -0.02 -0.09 -0.03 -0.04 6.85 6.67 1cdsA3 CYS 63 H -0.37 0.18 0.05 -0.55 8.50 7.82 1cdsA3 CYS 63 HA -0.14 0.31 0.64 -0.75 4.58 4.64 1cdsA3 CYS 63 HB2 -0.57 -0.04 0.03 -0.04 2.97 2.35 1cdsA3 CYS 63 HB3 -0.22 0.06 -0.01 -0.04 2.97 2.76 1cdsA3 CYS 64 H -0.05 0.43 0.20 -0.55 8.50 8.53 1cdsA3 CYS 64 HA -0.06 0.22 0.74 -0.75 4.58 4.72 1cdsA3 CYS 64 HB2 0.03 0.13 -0.31 -0.04 2.97 2.78 1cdsA3 CYS 64 HB3 0.00 -0.14 -0.05 -0.04 2.97 2.73 1cdsA3 LYS 65 H 0.06 0.17 0.09 -0.55 8.42 8.18 1cdsA3 LYS 65 HA 0.07 0.16 0.76 -0.75 4.32 4.56 1cdsA3 LYS 65 HB2 0.04 0.03 0.24 -0.04 1.87 2.14 1cdsA3 LYS 65 HB3 0.11 0.07 -0.06 -0.04 1.79 1.87 1cdsA3 LYS 65 HG2 0.07 -0.04 -0.01 -0.04 1.46 1.44 1cdsA3 LYS 65 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1cdsA3 LYS 65 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1cdsA3 LYS 65 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 1cdsA3 LYS 65 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1cdsA3 LYS 65 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 1cdsA3 LYS 66 H 0.03 0.05 0.05 -0.55 8.42 7.99 1cdsA3 LYS 66 HA 0.03 0.26 0.91 -0.75 4.32 4.78 1cdsA3 LYS 66 HB2 0.05 -0.05 -0.03 -0.04 1.87 1.80 1cdsA3 LYS 66 HB3 0.07 0.05 0.05 -0.04 1.79 1.92 1cdsA3 LYS 66 HG2 0.05 0.20 -0.23 -0.04 1.46 1.44 1cdsA3 LYS 66 HG3 0.07 -0.09 -0.14 -0.04 1.46 1.26 1cdsA3 LYS 66 HD2 0.08 0.01 -0.02 -0.04 1.69 1.72 1cdsA3 LYS 66 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 1cdsA3 LYS 66 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1cdsA3 LYS 66 HE3 0.04 0.01 0.05 -0.04 2.99 3.05 1cdsA3 ASP 67 H 0.04 0.17 0.10 -0.55 8.40 8.16 1cdsA3 ASP 67 HA -0.01 -0.11 0.50 -0.75 4.63 4.26 1cdsA3 ASP 67 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 1cdsA3 ASP 67 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1cdsA3 LEU 68 H -0.07 0.36 0.20 -0.55 8.37 8.31 1cdsA3 LEU 68 HA -0.18 -0.04 0.14 -0.75 4.35 3.52 1cdsA3 LEU 68 HB2 0.18 0.18 -0.02 -0.04 1.64 1.94 1cdsA3 LEU 68 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 1cdsA3 LEU 68 HG -0.07 -0.19 -0.44 -0.04 1.64 0.90 1cdsA3 LEU 68 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 1cdsA3 LEU 68 HD23 -0.54 -0.01 -0.28 -0.04 0.89 0.02 1cdsA3 CYS 69 H -0.05 0.30 -0.21 -0.55 8.50 7.99 1cdsA3 CYS 69 HA -0.29 0.19 0.35 -0.75 4.58 4.08 1cdsA3 CYS 69 HB2 -0.02 -0.05 -0.04 -0.04 2.97 2.82 1cdsA3 CYS 69 HB3 -0.06 -0.04 -0.05 -0.04 2.97 2.77 1cdsA3 ASN 70 H -0.08 0.05 -0.31 -0.55 8.53 7.64 1cdsA3 ASN 70 HA -0.17 0.14 0.51 -0.75 4.76 4.49 1cdsA3 ASN 70 HB2 0.04 0.06 -0.00 -0.04 2.88 2.93 1cdsA3 ASN 70 HB3 0.01 -0.04 -0.12 -0.04 2.79 2.60 1cdsA3 ASN 70 HD21 0.13 0.05 0.07 -0.04 7.03 7.24 1cdsA3 ASN 70 HD22 0.27 -0.12 0.05 -0.04 7.74 7.91 1cdsA3 PHE 71 H -1.19 0.51 -0.52 -0.55 8.34 6.58 1cdsA3 PHE 71 HA -0.11 0.16 0.54 -0.75 4.62 4.46 1cdsA3 PHE 71 HB2 -0.04 0.02 0.07 -0.04 3.15 3.17 1cdsA3 PHE 71 HB3 0.09 0.04 -0.06 -0.04 3.06 3.09 1cdsA3 PHE 71 HD2 0.06 0.03 -0.40 -0.04 7.28 6.93 1cdsA3 PHE 71 HE2 0.03 0.04 -0.17 -0.04 7.38 7.24 1cdsA3 PHE 71 HZ 0.04 -0.04 -0.02 -0.04 7.32 7.25 1cdsA3 ASN 72 H 0.04 0.02 -0.79 -0.55 8.53 7.25 1cdsA3 ASN 72 HA 0.05 -0.05 0.22 -0.75 4.76 4.23 1cdsA3 ASN 72 HB2 0.04 0.24 -0.15 -0.04 2.88 2.97 1cdsA3 ASN 72 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 1cdsA3 ASN 72 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 1cdsA3 ASN 72 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.58 1cdsA3 GLU 73 H 0.18 0.00 -0.13 -0.55 8.60 8.11 1cdsA3 GLU 73 HA 0.07 0.04 0.31 -0.75 4.29 3.96 1cdsA3 GLU 73 HB2 0.07 0.40 -0.16 -0.04 2.09 2.36 1cdsA3 GLU 73 HB3 0.11 -0.05 -0.11 -0.04 1.99 1.89 1cdsA3 GLU 73 HG2 -0.03 -0.06 0.10 -0.04 2.34 2.31 1cdsA3 GLU 73 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.34 1cdsA3 GLN 74 H -0.01 0.07 0.08 -0.55 8.47 8.05 1cdsA3 GLN 74 HA -0.04 0.19 0.58 -0.75 4.36 4.34 1cdsA3 GLN 74 HB2 0.01 0.03 -0.24 -0.04 2.15 1.92 1cdsA3 GLN 74 HB3 -0.39 0.02 0.03 -0.04 2.02 1.65 1cdsA3 GLN 74 HG2 -0.29 0.00 0.09 -0.04 2.40 2.16 1cdsA3 GLN 74 HG3 -0.08 0.01 0.13 -0.04 2.39 2.40 1cdsA3 GLN 74 HE21 0.32 0.16 0.05 -0.04 6.97 7.46 1cdsA3 GLN 74 HE22 0.42 -0.03 0.00 -0.04 7.69 8.05 1cdsA3 LEU 75 H -0.10 -0.04 0.02 -0.55 8.37 7.71 1cdsA3 LEU 75 HA -0.27 0.27 0.94 -0.75 4.35 4.54 1cdsA3 LEU 75 HB2 -0.08 -0.07 0.08 -0.04 1.64 1.53 1cdsA3 LEU 75 HB3 -0.08 0.05 -0.01 -0.04 1.64 1.56 1cdsA3 LEU 75 HG -0.35 0.13 -0.25 -0.04 1.64 1.12 1cdsA3 LEU 75 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 1cdsA3 LEU 75 HD23 -0.03 0.05 0.02 -0.04 0.89 0.89 1cdsA3 GLU 76 H -0.06 0.01 0.00 -0.55 8.60 8.02 1cdsA3 GLU 76 HA -0.04 0.18 0.82 -0.75 4.29 4.50 1cdsA3 GLU 76 HB2 -0.03 -0.04 -0.06 -0.04 2.09 1.92 1cdsA3 GLU 76 HB3 -0.02 0.04 0.12 -0.04 1.99 2.08 1cdsA3 GLU 76 HG2 -0.03 0.09 0.01 -0.04 2.34 2.37 1cdsA3 GLU 76 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.27 1cdsA3 ASN 77 H -0.03 0.17 -0.12 -0.55 8.53 8.00 1cdsA3 ASN 77 HA -0.02 0.11 0.18 -0.75 4.76 4.28 1cdsA3 ASN 77 HB2 -0.02 0.02 0.04 -0.04 2.88 2.88 1cdsA3 ASN 77 HB3 -0.02 0.26 -0.06 -0.04 2.79 2.93 1cdsA3 ASN 77 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.94 1cdsA3 ASN 77 HD22 0.00 0.05 -0.10 -0.04 7.74 7.66