============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 6 0.840 -6.890 -12.579 0.453 -99.200 -91.000 TYR 9 0.840 -3.990 -9.749 -7.092 -99.200 -91.000 HIS 17 0.900 3.192 -10.679 0.102 -99.200 -91.000 TYR 24 0.840 -2.585 -11.423 -3.673 -99.200 -91.000 TYR 32 0.840 -4.407 -18.772 -19.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA16 PRO 4 HA 0.03 -0.04 0.16 -0.51 4.44 4.08 1a3pA16 PRO 4 HB2 0.02 -0.03 0.15 -0.04 2.28 2.38 1a3pA16 PRO 4 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 1a3pA16 PRO 4 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 1a3pA16 PRO 4 HG3 0.01 -0.01 0.03 -0.04 2.03 2.02 1a3pA16 PRO 4 HD2 0.02 0.02 -0.01 -0.04 3.68 3.66 1a3pA16 PRO 4 HD3 0.02 -0.02 0.03 -0.04 3.65 3.63 1a3pA16 GLY 5 H 0.04 0.23 0.03 -0.55 8.43 8.19 1a3pA16 GLY 5 HA2 0.06 0.20 0.69 -0.51 4.01 4.46 1a3pA16 GLY 5 HA3 0.06 0.07 0.13 -0.51 4.01 3.76 1a3pA16 PRO 7 HA 0.12 -0.00 0.18 -0.51 4.44 4.22 1a3pA16 PRO 7 HB2 -0.07 0.05 0.14 -0.04 2.28 2.36 1a3pA16 PRO 7 HB3 -0.05 -0.15 0.18 -0.04 2.02 1.96 1a3pA16 PRO 7 HG2 0.04 0.08 -0.10 -0.04 2.03 2.01 1a3pA16 PRO 7 HG3 0.08 0.01 0.05 -0.04 2.03 2.13 1a3pA16 PRO 7 HD2 0.06 0.12 -1.07 -0.04 3.68 2.76 1a3pA16 PRO 7 HD3 0.08 -0.17 0.20 -0.04 3.65 3.72 1a3pA16 SER 8 H 0.07 0.23 0.26 -0.55 8.46 8.47 1a3pA16 SER 8 HA 0.00 0.17 0.78 -0.75 4.49 4.69 1a3pA16 SER 8 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1a3pA16 SER 8 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1a3pA16 SER 9 H 0.05 0.13 0.04 -0.55 8.46 8.13 1a3pA16 SER 9 HA -0.32 0.07 0.56 -0.75 4.49 4.05 1a3pA16 SER 9 HB2 -0.07 0.12 -0.10 -0.04 3.95 3.86 1a3pA16 SER 9 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 1a3pA16 TYR 10 H -0.86 0.13 0.08 -0.55 8.29 7.09 1a3pA16 TYR 10 HA 0.24 0.29 0.80 -0.75 4.56 5.13 1a3pA16 TYR 10 HB2 -0.19 -0.02 0.04 -0.04 3.06 2.85 1a3pA16 TYR 10 HB3 -0.76 0.05 -0.11 -0.04 2.98 2.12 1a3pA16 TYR 10 HD2 -0.23 -0.01 -0.25 -0.04 7.15 6.62 1a3pA16 TYR 10 HE2 -0.12 0.04 -0.08 -0.04 6.85 6.65 1a3pA16 ASP 11 H -0.18 -0.02 0.01 -0.55 8.40 7.67 1a3pA16 ASP 11 HA 0.07 0.00 0.43 -0.75 4.63 4.38 1a3pA16 ASP 11 HB2 -0.00 0.08 -0.06 -0.04 2.71 2.69 1a3pA16 ASP 11 HB3 -0.04 0.02 0.09 -0.04 2.70 2.72 1a3pA16 GLY 12 H 0.10 0.09 0.24 -0.55 8.43 8.32 1a3pA16 GLY 12 HA2 0.07 0.05 0.36 -0.51 4.01 3.99 1a3pA16 GLY 12 HA3 0.05 0.06 0.40 -0.51 4.01 4.01 1a3pA16 TYR 13 H 0.27 0.29 -0.12 -0.55 8.29 8.18 1a3pA16 TYR 13 HA 0.08 0.16 0.60 -0.75 4.56 4.65 1a3pA16 TYR 13 HB2 0.26 -0.05 -0.09 -0.04 3.06 3.15 1a3pA16 TYR 13 HB3 0.36 0.01 0.03 -0.04 2.98 3.33 1a3pA16 TYR 13 HD2 0.11 0.02 -0.24 -0.04 7.15 6.99 1a3pA16 TYR 13 HE2 -0.17 -0.08 -0.01 -0.04 6.85 6.54 1a3pA16 CYS 14 H 0.19 0.05 -0.04 -0.55 8.50 8.14 1a3pA16 CYS 14 HA 0.06 0.16 0.85 -0.75 4.58 4.89 1a3pA16 CYS 14 HB2 0.14 0.06 -0.02 -0.04 2.97 3.11 1a3pA16 CYS 14 HB3 0.13 -0.18 0.02 -0.04 2.97 2.89 1a3pA16 LEU 15 H 0.03 0.34 0.21 -0.55 8.37 8.41 1a3pA16 LEU 15 HA 0.00 0.20 0.81 -0.75 4.35 4.61 1a3pA16 LEU 15 HB2 -0.04 0.08 -0.27 -0.04 1.64 1.38 1a3pA16 LEU 15 HB3 -0.05 0.19 -0.15 -0.04 1.64 1.58 1a3pA16 LEU 15 HG -0.03 0.01 0.03 -0.04 1.64 1.60 1a3pA16 LEU 15 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1a3pA16 LEU 15 HD23 -0.07 0.03 0.02 -0.04 0.89 0.83 1a3pA16 ASN 16 H 0.06 -0.09 0.12 -0.55 8.53 8.07 1a3pA16 ASN 16 HA 0.06 0.30 0.80 -0.75 4.76 5.16 1a3pA16 ASN 16 HB2 0.08 -0.04 0.15 -0.04 2.88 3.02 1a3pA16 ASN 16 HB3 0.39 -0.02 0.08 -0.04 2.79 3.21 1a3pA16 ASN 16 HD21 -0.13 0.04 -0.00 -0.04 7.03 6.90 1a3pA16 ASN 16 HD22 0.13 -0.06 -0.01 -0.04 7.74 7.77 1a3pA16 GLY 17 H 0.30 0.08 0.19 -0.55 8.43 8.45 1a3pA16 GLY 17 HA2 0.08 0.27 0.58 -0.51 4.01 4.43 1a3pA16 GLY 17 HA3 0.06 -0.13 0.40 -0.51 4.01 3.83 1a3pA16 GLY 18 H 0.11 -0.10 -0.54 -0.55 8.43 7.35 1a3pA16 GLY 18 HA2 0.09 -0.07 -0.10 -0.51 4.01 3.42 1a3pA16 GLY 18 HA3 0.10 -0.01 0.14 -0.51 4.01 3.73 1a3pA16 VAL 19 H 0.06 0.31 0.00 -0.55 8.24 8.06 1a3pA16 VAL 19 HA 0.06 0.25 0.65 -0.75 4.13 4.33 1a3pA16 VAL 19 HB 0.04 0.31 0.28 -0.04 2.12 2.71 1a3pA16 VAL 19 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1a3pA16 VAL 19 HG23 0.02 0.01 0.01 -0.04 0.95 0.96 1a3pA16 MET 21 H 0.15 0.67 0.37 -0.55 8.47 9.11 1a3pA16 MET 21 HA 0.06 -0.09 0.20 -0.75 4.52 3.93 1a3pA16 MET 21 HB2 0.05 -0.05 -0.02 -0.04 2.15 2.09 1a3pA16 MET 21 HB3 0.04 -0.02 -0.32 -0.04 2.03 1.69 1a3pA16 MET 21 HG2 0.05 0.10 0.30 -0.04 2.63 3.04 1a3pA16 MET 21 HG3 0.06 -0.09 -0.37 -0.04 2.56 2.11 1a3pA16 MET 21 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 1a3pA16 HIS 22 H 0.13 0.18 0.15 -0.55 8.41 8.32 1a3pA16 HIS 22 HA 0.12 0.07 1.17 -0.75 4.63 5.23 1a3pA16 HIS 22 HB2 0.01 0.04 0.06 -0.04 3.26 3.33 1a3pA16 HIS 22 HB3 0.01 0.01 0.17 -0.04 3.20 3.35 1a3pA16 HIS 22 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 1a3pA16 HIS 22 HE1 0.04 -0.00 -0.17 -0.04 7.75 7.57 1a3pA16 ILE 23 H 0.29 0.49 0.45 -0.55 8.25 8.93 1a3pA16 ILE 23 HA 0.01 0.20 0.82 -0.75 4.18 4.46 1a3pA16 ILE 23 HB 0.04 0.01 -0.06 -0.04 1.89 1.83 1a3pA16 ILE 23 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 1a3pA16 ILE 23 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 1a3pA16 ILE 23 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1a3pA16 ILE 23 HD13 0.02 0.00 -0.22 -0.04 0.88 0.65 1a3pA16 GLU 24 H -0.23 0.08 -0.29 -0.55 8.60 7.61 1a3pA16 GLU 24 HA 0.02 0.11 -0.08 -0.75 4.29 3.60 1a3pA16 GLU 24 HB2 -1.24 -0.03 -0.02 -0.04 2.09 0.76 1a3pA16 GLU 24 HB3 -0.27 0.04 -0.11 -0.04 1.99 1.61 1a3pA16 GLU 24 HG2 0.18 -0.03 -0.02 -0.04 2.34 2.43 1a3pA16 GLU 24 HG3 -0.03 -0.00 -0.05 -0.04 2.34 2.21 1a3pA16 SER 25 H -0.15 0.03 -0.44 -0.55 8.46 7.35 1a3pA16 SER 25 HA -0.05 0.02 0.29 -0.75 4.49 4.00 1a3pA16 SER 25 HB2 -0.04 -0.00 -0.03 -0.04 3.95 3.84 1a3pA16 SER 25 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 1a3pA16 LEU 26 H -0.02 0.50 -0.29 -0.55 8.37 8.01 1a3pA16 LEU 26 HA -0.00 0.13 0.86 -0.75 4.35 4.58 1a3pA16 LEU 26 HB2 0.01 -0.01 -0.10 -0.04 1.64 1.49 1a3pA16 LEU 26 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1a3pA16 LEU 26 HG -0.00 0.23 0.15 -0.04 1.64 1.98 1a3pA16 LEU 26 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1a3pA16 LEU 26 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.67 1a3pA16 ASP 27 H 0.01 0.27 -0.13 -0.55 8.40 8.01 1a3pA16 ASP 27 HA 0.03 0.18 0.75 -0.75 4.63 4.83 1a3pA16 ASP 27 HB2 0.03 -0.12 -0.02 -0.04 2.71 2.55 1a3pA16 ASP 27 HB3 0.04 0.13 0.01 -0.04 2.70 2.83 1a3pA16 SER 28 H 0.06 0.12 -0.10 -0.55 8.46 8.00 1a3pA16 SER 28 HA 0.24 0.13 0.55 -0.75 4.49 4.65 1a3pA16 SER 28 HB2 0.10 0.05 0.18 -0.04 3.95 4.24 1a3pA16 SER 28 HB3 0.07 0.12 -0.34 -0.04 3.93 3.73 1a3pA16 TYR 29 H 0.08 0.18 0.28 -0.55 8.29 8.28 1a3pA16 TYR 29 HA 0.01 -0.09 1.05 -0.75 4.56 4.77 1a3pA16 TYR 29 HB2 -0.48 0.01 0.15 -0.04 3.06 2.70 1a3pA16 TYR 29 HB3 -0.25 -0.05 0.24 -0.04 2.98 2.88 1a3pA16 TYR 29 HD2 -0.28 0.08 0.07 -0.04 7.15 6.98 1a3pA16 TYR 29 HE2 -0.47 0.06 -0.07 -0.04 6.85 6.32 1a3pA16 THR 30 H -0.16 0.66 0.42 -0.55 8.28 8.64 1a3pA16 THR 30 HA -0.78 0.15 0.53 -0.75 4.39 3.53 1a3pA16 THR 30 HB -0.08 -0.10 -0.63 -0.04 4.32 3.47 1a3pA16 THR 30 HG23 0.00 0.03 -0.18 -0.04 1.22 1.03 1a3pA16 CYS 31 H 0.10 0.31 0.18 -0.55 8.50 8.54 1a3pA16 CYS 31 HA 0.09 0.37 0.54 -0.75 4.58 4.83 1a3pA16 CYS 31 HB2 0.29 0.14 -0.11 -0.04 2.97 3.26 1a3pA16 CYS 31 HB3 0.12 -0.19 -0.19 -0.04 2.97 2.68 1a3pA16 ASN 32 H 0.07 0.54 0.19 -0.55 8.53 8.78 1a3pA16 ASN 32 HA 0.03 0.12 0.82 -0.75 4.76 4.98 1a3pA16 ASN 32 HB2 0.03 0.03 0.07 -0.04 2.88 2.97 1a3pA16 ASN 32 HB3 0.03 -0.02 0.28 -0.04 2.79 3.04 1a3pA16 ASN 32 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1a3pA16 ASN 32 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1a3pA16 CYS 33 H 0.05 0.19 -0.18 -0.55 8.50 8.02 1a3pA16 CYS 33 HA 0.07 -0.14 -0.23 -0.75 4.58 3.52 1a3pA16 CYS 33 HB2 0.06 0.35 -0.07 -0.04 2.97 3.26 1a3pA16 CYS 33 HB3 0.14 -0.19 -0.00 -0.04 2.97 2.87 1a3pA16 VAL 34 H 0.01 -0.15 0.18 -0.55 8.24 7.73 1a3pA16 VAL 34 HA -0.08 0.26 0.56 -0.75 4.13 4.13 1a3pA16 VAL 34 HB -0.19 0.10 0.20 -0.04 2.12 2.19 1a3pA16 VAL 34 HG13 -1.00 -0.02 0.08 -0.04 0.97 -0.01 1a3pA16 VAL 34 HG23 -0.21 0.02 0.10 -0.04 0.95 0.81 1a3pA16 ILE 35 H -0.10 0.19 0.20 -0.55 8.25 7.99 1a3pA16 ILE 35 HA -0.04 0.13 0.33 -0.75 4.18 3.85 1a3pA16 ILE 35 HB -0.04 0.05 0.15 -0.04 1.89 2.00 1a3pA16 ILE 35 HG12 -0.04 -0.01 -0.17 -0.04 1.49 1.23 1a3pA16 ILE 35 HG13 -0.03 0.03 0.10 -0.04 1.21 1.27 1a3pA16 ILE 35 HG23 -0.09 -0.00 0.06 -0.04 0.93 0.86 1a3pA16 ILE 35 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 1a3pA16 GLY 36 H -0.25 -0.15 -0.76 -0.55 8.43 6.73 1a3pA16 GLY 36 HA2 -0.04 0.25 0.68 -0.51 4.01 4.39 1a3pA16 GLY 36 HA3 -0.24 -0.10 0.19 -0.51 4.01 3.35 1a3pA16 TYR 37 H -0.20 0.24 -0.08 -0.55 8.29 7.70 1a3pA16 TYR 37 HA -0.00 0.09 1.06 -0.75 4.56 4.95 1a3pA16 TYR 37 HB2 0.00 -0.23 0.19 -0.04 3.06 2.98 1a3pA16 TYR 37 HB3 -0.00 0.08 0.10 -0.04 2.98 3.12 1a3pA16 TYR 37 HD2 0.00 -0.12 -0.37 -0.04 7.15 6.63 1a3pA16 TYR 37 HE2 0.00 0.05 -0.16 -0.04 6.85 6.70 1a3pA16 SER 38 H 0.10 0.60 0.26 -0.55 8.46 8.87 1a3pA16 SER 38 HA 0.05 0.20 0.78 -0.75 4.49 4.77 1a3pA16 SER 38 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1a3pA16 SER 38 HB3 0.02 -0.04 0.16 -0.04 3.93 4.03 1a3pA16 GLY 39 H 0.02 0.30 0.15 -0.55 8.43 8.35 1a3pA16 GLY 39 HA2 -0.00 0.14 0.42 -0.51 4.01 4.06 1a3pA16 GLY 39 HA3 -0.01 0.05 0.50 -0.51 4.01 4.04 1a3pA16 ASP 40 H 0.01 -0.04 -1.02 -0.55 8.40 6.80 1a3pA16 ASP 40 HA 0.01 0.07 0.28 -0.75 4.63 4.25 1a3pA16 ASP 40 HB2 -0.00 0.05 0.06 -0.04 2.71 2.78 1a3pA16 ASP 40 HB3 -0.04 0.09 0.29 -0.04 2.70 3.00 1a3pA16 ARG 41 H -0.02 0.05 -0.00 -0.55 8.46 7.93 1a3pA16 ARG 41 HA -0.06 0.25 0.86 -0.75 4.34 4.64 1a3pA16 ARG 41 HB2 -0.16 0.05 -0.21 -0.04 1.90 1.54 1a3pA16 ARG 41 HB3 -0.10 -0.07 -0.11 -0.04 1.80 1.48 1a3pA16 ARG 41 HG2 -0.40 0.24 0.24 -0.04 1.67 1.72 1a3pA16 ARG 41 HG3 -0.35 0.02 -0.04 -0.04 1.67 1.26 1a3pA16 ARG 41 HD2 -0.08 -0.18 -0.19 -0.04 3.22 2.72 1a3pA16 ARG 41 HD3 -0.10 -0.13 -0.45 -0.04 3.22 2.49 1a3pA16 CYS 42 H 0.02 0.29 0.23 -0.55 8.50 8.49 1a3pA16 CYS 42 HA 0.10 0.10 0.29 -0.75 4.58 4.32 1a3pA16 CYS 42 HB2 0.06 0.00 0.40 -0.04 2.97 3.39 1a3pA16 CYS 42 HB3 0.24 -0.09 0.19 -0.04 2.97 3.27 1a3pA16 GLN 43 H -0.02 0.06 -0.06 -0.55 8.47 7.91 1a3pA16 GLN 43 HA -0.07 0.21 0.45 -0.75 4.36 4.19 1a3pA16 GLN 43 HB2 -0.05 0.07 -0.01 -0.04 2.15 2.12 1a3pA16 GLN 43 HB3 -0.06 0.06 -0.09 -0.04 2.02 1.89 1a3pA16 GLN 43 HG2 -0.03 -0.19 0.07 -0.04 2.40 2.21 1a3pA16 GLN 43 HG3 -0.04 0.07 -0.13 -0.04 2.39 2.26 1a3pA16 GLN 43 HE21 -0.09 0.09 -0.10 -0.04 6.97 6.83 1a3pA16 GLN 43 HE22 -0.07 0.05 -0.06 -0.04 7.69 7.56 1a3pA16 THR 44 H -0.01 0.03 -0.13 -0.55 8.28 7.62 1a3pA16 THR 44 HA -0.03 0.25 0.79 -0.75 4.39 4.64 1a3pA16 THR 44 HB -0.01 0.05 -0.08 -0.04 4.32 4.24 1a3pA16 THR 44 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1a3pA16 ARG 45 H -0.08 0.34 -0.06 -0.55 8.46 8.11 1a3pA16 ARG 45 HA 0.04 0.03 0.80 -0.75 4.34 4.46 1a3pA16 ARG 45 HB2 -0.21 0.04 0.17 -0.04 1.90 1.86 1a3pA16 ARG 45 HB3 -0.80 -0.01 -0.03 -0.04 1.80 0.93 1a3pA16 ARG 45 HG2 -0.65 0.00 -0.26 -0.04 1.67 0.72 1a3pA16 ARG 45 HG3 -0.25 0.04 -0.34 -0.04 1.67 1.09 1a3pA16 ARG 45 HD2 -0.63 -0.04 -0.05 -0.04 3.22 2.46 1a3pA16 ARG 45 HD3 -0.27 0.10 -0.06 -0.04 3.22 2.95 1a3pA16 ASP 46 H 0.25 0.50 0.19 -0.55 8.40 8.79 1a3pA16 ASP 46 HA 0.06 0.11 0.66 -0.75 4.63 4.72 1a3pA16 ASP 46 HB2 0.06 -0.12 0.05 -0.04 2.71 2.66 1a3pA16 ASP 46 HB3 0.07 0.16 0.29 -0.04 2.70 3.18 1a3pA16 LEU 47 H 0.11 0.67 -0.39 -0.55 8.37 8.20 1a3pA16 LEU 47 HA 0.31 -0.08 0.16 -0.75 4.35 3.98 1a3pA16 LEU 47 HB2 0.06 0.03 0.15 -0.04 1.64 1.83 1a3pA16 LEU 47 HB3 0.09 0.01 0.09 -0.04 1.64 1.79 1a3pA16 LEU 47 HG 0.05 -0.07 -0.09 -0.04 1.64 1.50 1a3pA16 LEU 47 HD13 -0.02 0.02 0.07 -0.04 0.93 0.96 1a3pA16 LEU 47 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1a3pA16 ARG 48 H 0.06 0.32 0.40 -0.55 8.46 8.68 1a3pA16 ARG 48 HA 0.02 0.22 0.70 -0.75 4.34 4.53 1a3pA16 ARG 48 HB2 0.00 0.05 0.09 -0.04 1.90 2.01 1a3pA16 ARG 48 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 1a3pA16 ARG 48 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.53 1a3pA16 ARG 48 HG3 0.03 -0.04 -0.68 -0.04 1.67 0.95 1a3pA16 ARG 48 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.05 1a3pA16 ARG 48 HD3 0.03 0.24 0.02 -0.04 3.22 3.47