============================================================================= 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 -7.334 -12.518 0.562 -99.200 -91.000 TYR 9 0.840 -4.463 -9.256 -6.512 -99.200 -91.000 HIS 17 0.900 3.236 -10.403 0.141 -99.200 -91.000 TYR 24 0.840 -2.592 -11.384 -3.630 -99.200 -91.000 TYR 32 0.840 -4.477 -18.852 -19.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA8 PRO 4 HA 0.03 -0.08 0.21 -0.51 4.44 4.08 1a3pA8 PRO 4 HB2 0.03 0.02 -0.09 -0.04 2.28 2.19 1a3pA8 PRO 4 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1a3pA8 PRO 4 HG2 0.02 0.01 0.04 -0.04 2.03 2.07 1a3pA8 PRO 4 HG3 0.02 -0.01 0.03 -0.04 2.03 2.02 1a3pA8 PRO 4 HD2 0.02 -0.01 0.04 -0.04 3.68 3.69 1a3pA8 PRO 4 HD3 0.02 -0.01 0.04 -0.04 3.65 3.65 1a3pA8 GLY 5 H 0.04 0.12 0.03 -0.55 8.43 8.07 1a3pA8 GLY 5 HA2 0.06 0.03 0.18 -0.51 4.01 3.76 1a3pA8 GLY 5 HA3 0.06 0.26 0.77 -0.51 4.01 4.59 1a3pA8 PRO 7 HA 0.08 -0.01 0.25 -0.51 4.44 4.24 1a3pA8 PRO 7 HB2 -0.05 0.06 -0.09 -0.04 2.28 2.16 1a3pA8 PRO 7 HB3 -0.20 -0.03 0.06 -0.04 2.02 1.81 1a3pA8 PRO 7 HG2 0.01 0.08 -0.00 -0.04 2.03 2.07 1a3pA8 PRO 7 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.05 1a3pA8 PRO 7 HD2 0.05 0.08 -0.77 -0.04 3.68 2.99 1a3pA8 PRO 7 HD3 0.06 -0.11 0.17 -0.04 3.65 3.73 1a3pA8 SER 8 H 0.04 0.18 0.12 -0.55 8.46 8.25 1a3pA8 SER 8 HA 0.01 0.01 0.35 -0.75 4.49 4.11 1a3pA8 SER 8 HB2 0.04 0.03 0.10 -0.04 3.95 4.08 1a3pA8 SER 8 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1a3pA8 SER 9 H 0.06 0.16 -0.43 -0.55 8.46 7.70 1a3pA8 SER 9 HA -0.31 0.06 0.80 -0.75 4.49 4.29 1a3pA8 SER 9 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 1a3pA8 SER 9 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.85 1a3pA8 TYR 10 H -1.00 0.15 0.10 -0.55 8.29 6.99 1a3pA8 TYR 10 HA 0.18 0.25 0.80 -0.75 4.56 5.04 1a3pA8 TYR 10 HB2 -0.20 -0.03 0.11 -0.04 3.06 2.90 1a3pA8 TYR 10 HB3 -0.78 0.07 -0.02 -0.04 2.98 2.20 1a3pA8 TYR 10 HD2 -0.20 0.11 -0.12 -0.04 7.15 6.90 1a3pA8 TYR 10 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.66 1a3pA8 ASP 11 H -0.12 0.07 -0.14 -0.55 8.40 7.67 1a3pA8 ASP 11 HA 0.07 0.09 0.60 -0.75 4.63 4.63 1a3pA8 ASP 11 HB2 -0.06 0.01 0.08 -0.04 2.71 2.70 1a3pA8 ASP 11 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1a3pA8 GLY 12 H 0.09 0.15 0.18 -0.55 8.43 8.31 1a3pA8 GLY 12 HA2 0.06 0.07 0.32 -0.51 4.01 3.96 1a3pA8 GLY 12 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 1a3pA8 TYR 13 H 0.25 0.15 -0.57 -0.55 8.29 7.56 1a3pA8 TYR 13 HA 0.06 0.17 0.50 -0.75 4.56 4.53 1a3pA8 TYR 13 HB2 0.21 -0.06 -0.32 -0.04 3.06 2.84 1a3pA8 TYR 13 HB3 0.31 0.03 -0.10 -0.04 2.98 3.19 1a3pA8 TYR 13 HD2 0.07 0.05 -0.11 -0.04 7.15 7.11 1a3pA8 TYR 13 HE2 -0.21 -0.08 0.01 -0.04 6.85 6.53 1a3pA8 CYS 14 H 0.16 0.11 -0.15 -0.55 8.50 8.07 1a3pA8 CYS 14 HA 0.07 0.16 0.79 -0.75 4.58 4.85 1a3pA8 CYS 14 HB2 0.14 0.08 -0.04 -0.04 2.97 3.10 1a3pA8 CYS 14 HB3 0.12 -0.21 -0.05 -0.04 2.97 2.80 1a3pA8 LEU 15 H 0.03 0.50 0.16 -0.55 8.37 8.52 1a3pA8 LEU 15 HA 0.01 0.17 0.71 -0.75 4.35 4.48 1a3pA8 LEU 15 HB2 -0.02 0.09 -0.24 -0.04 1.64 1.43 1a3pA8 LEU 15 HB3 -0.05 0.06 -0.09 -0.04 1.64 1.52 1a3pA8 LEU 15 HG -0.03 0.01 0.01 -0.04 1.64 1.59 1a3pA8 LEU 15 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.62 1a3pA8 LEU 15 HD23 -0.06 0.00 0.03 -0.04 0.89 0.82 1a3pA8 ASN 16 H 0.07 -0.08 0.02 -0.55 8.53 7.99 1a3pA8 ASN 16 HA 0.08 0.27 0.66 -0.75 4.76 5.02 1a3pA8 ASN 16 HB2 0.15 -0.08 0.12 -0.04 2.88 3.03 1a3pA8 ASN 16 HB3 0.37 0.00 0.07 -0.04 2.79 3.20 1a3pA8 ASN 16 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 1a3pA8 ASN 16 HD22 0.08 -0.05 0.07 -0.04 7.74 7.80 1a3pA8 GLY 17 H 0.31 0.08 0.19 -0.55 8.43 8.46 1a3pA8 GLY 17 HA2 0.06 0.13 0.38 -0.51 4.01 4.08 1a3pA8 GLY 17 HA3 0.06 -0.28 0.48 -0.51 4.01 3.76 1a3pA8 GLY 18 H 0.10 -0.22 -0.62 -0.55 8.43 7.15 1a3pA8 GLY 18 HA2 0.10 -0.09 0.03 -0.51 4.01 3.54 1a3pA8 GLY 18 HA3 0.10 0.06 0.11 -0.51 4.01 3.77 1a3pA8 VAL 19 H 0.07 0.54 -0.04 -0.55 8.24 8.25 1a3pA8 VAL 19 HA 0.05 0.28 0.81 -0.75 4.13 4.51 1a3pA8 VAL 19 HB 0.04 0.16 0.20 -0.04 2.12 2.48 1a3pA8 VAL 19 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1a3pA8 VAL 19 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 1a3pA8 MET 21 H 0.17 0.41 0.30 -0.55 8.47 8.80 1a3pA8 MET 21 HA 0.07 -0.10 0.21 -0.75 4.52 3.95 1a3pA8 MET 21 HB2 0.06 -0.04 -0.06 -0.04 2.15 2.07 1a3pA8 MET 21 HB3 0.05 -0.02 -0.28 -0.04 2.03 1.75 1a3pA8 MET 21 HG2 0.07 0.16 0.39 -0.04 2.63 3.20 1a3pA8 MET 21 HG3 0.08 -0.10 -0.28 -0.04 2.56 2.22 1a3pA8 MET 21 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 1a3pA8 HIS 22 H 0.14 0.17 0.14 -0.55 8.41 8.32 1a3pA8 HIS 22 HA 0.15 0.07 1.12 -0.75 4.63 5.21 1a3pA8 HIS 22 HB2 0.01 0.05 0.08 -0.04 3.26 3.37 1a3pA8 HIS 22 HB3 0.02 0.01 0.20 -0.04 3.20 3.39 1a3pA8 HIS 22 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.95 1a3pA8 HIS 22 HE1 0.04 0.02 -0.11 -0.04 7.75 7.66 1a3pA8 ILE 23 H 0.30 0.48 0.45 -0.55 8.25 8.93 1a3pA8 ILE 23 HA 0.02 0.19 0.78 -0.75 4.18 4.42 1a3pA8 ILE 23 HB 0.07 0.04 -0.04 -0.04 1.89 1.91 1a3pA8 ILE 23 HG12 0.02 0.01 -0.02 -0.04 1.49 1.47 1a3pA8 ILE 23 HG13 0.02 -0.02 0.06 -0.04 1.21 1.22 1a3pA8 ILE 23 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 1a3pA8 ILE 23 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 1a3pA8 GLU 24 H -0.27 0.12 -0.41 -0.55 8.60 7.50 1a3pA8 GLU 24 HA 0.04 0.15 -0.20 -0.75 4.29 3.53 1a3pA8 GLU 24 HB2 -1.08 -0.05 -0.02 -0.04 2.09 0.91 1a3pA8 GLU 24 HB3 -0.23 0.05 -0.18 -0.04 1.99 1.60 1a3pA8 GLU 24 HG2 0.18 0.03 0.03 -0.04 2.34 2.54 1a3pA8 GLU 24 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.29 1a3pA8 SER 25 H -0.12 0.01 -0.78 -0.55 8.46 7.02 1a3pA8 SER 25 HA -0.04 0.03 0.27 -0.75 4.49 4.00 1a3pA8 SER 25 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.86 1a3pA8 SER 25 HB3 -0.03 0.02 0.01 -0.04 3.93 3.89 1a3pA8 LEU 26 H -0.01 0.49 -0.25 -0.55 8.37 8.06 1a3pA8 LEU 26 HA 0.00 0.15 0.83 -0.75 4.35 4.58 1a3pA8 LEU 26 HB2 0.01 -0.02 -0.12 -0.04 1.64 1.47 1a3pA8 LEU 26 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1a3pA8 LEU 26 HG 0.01 0.15 0.13 -0.04 1.64 1.89 1a3pA8 LEU 26 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 1a3pA8 LEU 26 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 1a3pA8 ASP 27 H 0.02 0.44 -0.06 -0.55 8.40 8.25 1a3pA8 ASP 27 HA 0.03 0.20 0.69 -0.75 4.63 4.80 1a3pA8 ASP 27 HB2 0.03 -0.07 -0.14 -0.04 2.71 2.50 1a3pA8 ASP 27 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.62 1a3pA8 SER 28 H 0.08 0.12 -0.14 -0.55 8.46 7.97 1a3pA8 SER 28 HA 0.28 0.15 0.54 -0.75 4.49 4.71 1a3pA8 SER 28 HB2 0.11 0.10 0.26 -0.04 3.95 4.38 1a3pA8 SER 28 HB3 0.08 0.07 -0.42 -0.04 3.93 3.62 1a3pA8 TYR 29 H 0.08 0.18 0.24 -0.55 8.29 8.24 1a3pA8 TYR 29 HA 0.03 -0.09 1.08 -0.75 4.56 4.83 1a3pA8 TYR 29 HB2 -0.45 -0.02 0.12 -0.04 3.06 2.68 1a3pA8 TYR 29 HB3 -0.27 -0.03 0.23 -0.04 2.98 2.87 1a3pA8 TYR 29 HD2 -0.31 0.06 0.02 -0.04 7.15 6.88 1a3pA8 TYR 29 HE2 -0.70 0.08 -0.09 -0.04 6.85 6.11 1a3pA8 THR 30 H 0.03 0.72 0.46 -0.55 8.28 8.95 1a3pA8 THR 30 HA -0.44 0.19 0.67 -0.75 4.39 4.06 1a3pA8 THR 30 HB -0.04 -0.13 -0.56 -0.04 4.32 3.55 1a3pA8 THR 30 HG23 0.02 0.04 -0.17 -0.04 1.22 1.06 1a3pA8 CYS 31 H 0.03 0.30 0.15 -0.55 8.50 8.43 1a3pA8 CYS 31 HA 0.11 0.32 0.42 -0.75 4.58 4.68 1a3pA8 CYS 31 HB2 0.17 0.14 -0.13 -0.04 2.97 3.11 1a3pA8 CYS 31 HB3 0.10 -0.17 -0.29 -0.04 2.97 2.57 1a3pA8 ASN 32 H 0.07 0.49 0.18 -0.55 8.53 8.72 1a3pA8 ASN 32 HA 0.03 0.10 0.86 -0.75 4.76 5.00 1a3pA8 ASN 32 HB2 0.03 0.03 0.04 -0.04 2.88 2.95 1a3pA8 ASN 32 HB3 0.03 -0.02 0.15 -0.04 2.79 2.92 1a3pA8 ASN 32 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1a3pA8 ASN 32 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.66 1a3pA8 CYS 33 H 0.04 0.20 0.05 -0.55 8.50 8.24 1a3pA8 CYS 33 HA 0.06 -0.06 0.67 -0.75 4.58 4.50 1a3pA8 CYS 33 HB2 0.07 0.31 0.07 -0.04 2.97 3.38 1a3pA8 CYS 33 HB3 0.15 -0.16 0.12 -0.04 2.97 3.03 1a3pA8 VAL 34 H -0.02 -0.09 0.26 -0.55 8.24 7.84 1a3pA8 VAL 34 HA -0.08 0.18 0.48 -0.75 4.13 3.96 1a3pA8 VAL 34 HB -0.23 0.09 0.17 -0.04 2.12 2.11 1a3pA8 VAL 34 HG13 -0.97 0.01 0.11 -0.04 0.97 0.09 1a3pA8 VAL 34 HG23 -0.25 -0.00 0.03 -0.04 0.95 0.69 1a3pA8 ILE 35 H -0.09 0.16 0.19 -0.55 8.25 7.96 1a3pA8 ILE 35 HA -0.03 0.09 0.32 -0.75 4.18 3.81 1a3pA8 ILE 35 HB -0.04 0.03 0.15 -0.04 1.89 2.00 1a3pA8 ILE 35 HG12 -0.03 -0.03 -0.18 -0.04 1.49 1.21 1a3pA8 ILE 35 HG13 -0.02 0.03 0.10 -0.04 1.21 1.27 1a3pA8 ILE 35 HG23 -0.08 0.02 0.05 -0.04 0.93 0.88 1a3pA8 ILE 35 HD13 -0.02 0.00 0.02 -0.04 0.88 0.85 1a3pA8 GLY 36 H -0.19 -0.10 -0.86 -0.55 8.43 6.74 1a3pA8 GLY 36 HA2 0.02 0.19 0.80 -0.51 4.01 4.51 1a3pA8 GLY 36 HA3 -0.03 0.01 0.20 -0.51 4.01 3.67 1a3pA8 TYR 37 H -0.10 0.21 -0.05 -0.55 8.29 7.80 1a3pA8 TYR 37 HA -0.00 0.27 0.96 -0.75 4.56 5.03 1a3pA8 TYR 37 HB2 0.01 -0.22 0.25 -0.04 3.06 3.05 1a3pA8 TYR 37 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 1a3pA8 TYR 37 HD2 0.01 -0.18 -0.37 -0.04 7.15 6.57 1a3pA8 TYR 37 HE2 0.01 0.03 -0.17 -0.04 6.85 6.68 1a3pA8 SER 38 H 0.09 0.52 0.18 -0.55 8.46 8.70 1a3pA8 SER 38 HA 0.05 0.22 0.88 -0.75 4.49 4.89 1a3pA8 SER 38 HB2 0.04 0.22 -0.25 -0.04 3.95 3.92 1a3pA8 SER 38 HB3 0.03 0.09 0.11 -0.04 3.93 4.13 1a3pA8 GLY 39 H 0.02 0.30 0.16 -0.55 8.43 8.36 1a3pA8 GLY 39 HA2 -0.00 0.14 0.39 -0.51 4.01 4.04 1a3pA8 GLY 39 HA3 -0.00 0.05 0.44 -0.51 4.01 3.99 1a3pA8 ASP 40 H 0.01 -0.06 -0.98 -0.55 8.40 6.83 1a3pA8 ASP 40 HA 0.01 0.07 0.27 -0.75 4.63 4.22 1a3pA8 ASP 40 HB2 -0.01 0.02 -0.06 -0.04 2.71 2.62 1a3pA8 ASP 40 HB3 -0.04 0.11 0.29 -0.04 2.70 3.02 1a3pA8 ARG 41 H -0.01 0.09 -0.07 -0.55 8.46 7.92 1a3pA8 ARG 41 HA -0.02 0.26 0.76 -0.75 4.34 4.59 1a3pA8 ARG 41 HB2 -0.11 0.05 -0.26 -0.04 1.90 1.55 1a3pA8 ARG 41 HB3 -0.07 -0.07 -0.12 -0.04 1.80 1.50 1a3pA8 ARG 41 HG2 -0.21 0.28 0.21 -0.04 1.67 1.91 1a3pA8 ARG 41 HG3 -0.29 0.01 -0.05 -0.04 1.67 1.30 1a3pA8 ARG 41 HD2 -0.07 -0.18 -0.16 -0.04 3.22 2.77 1a3pA8 ARG 41 HD3 -0.07 -0.09 -0.65 -0.04 3.22 2.37 1a3pA8 CYS 42 H 0.03 0.25 0.11 -0.55 8.50 8.34 1a3pA8 CYS 42 HA 0.11 0.04 0.09 -0.75 4.58 4.06 1a3pA8 CYS 42 HB2 0.06 0.07 0.35 -0.04 2.97 3.41 1a3pA8 CYS 42 HB3 0.25 -0.09 0.20 -0.04 2.97 3.28 1a3pA8 GLN 43 H -0.01 0.11 -0.19 -0.55 8.47 7.84 1a3pA8 GLN 43 HA -0.06 0.22 0.49 -0.75 4.36 4.25 1a3pA8 GLN 43 HB2 -0.05 0.07 -0.03 -0.04 2.15 2.11 1a3pA8 GLN 43 HB3 -0.05 0.07 -0.11 -0.04 2.02 1.89 1a3pA8 GLN 43 HG2 -0.02 -0.20 0.03 -0.04 2.40 2.16 1a3pA8 GLN 43 HG3 -0.03 0.07 -0.13 -0.04 2.39 2.26 1a3pA8 GLN 43 HE21 -0.08 0.10 -0.12 -0.04 6.97 6.84 1a3pA8 GLN 43 HE22 -0.06 0.04 -0.07 -0.04 7.69 7.56 1a3pA8 THR 44 H -0.01 0.02 -0.23 -0.55 8.28 7.51 1a3pA8 THR 44 HA -0.03 0.26 0.78 -0.75 4.39 4.64 1a3pA8 THR 44 HB -0.01 0.04 -0.09 -0.04 4.32 4.22 1a3pA8 THR 44 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1a3pA8 ARG 45 H -0.11 0.38 -0.27 -0.55 8.46 7.91 1a3pA8 ARG 45 HA -0.14 -0.04 0.42 -0.75 4.34 3.84 1a3pA8 ARG 45 HB2 -0.24 0.03 0.18 -0.04 1.90 1.83 1a3pA8 ARG 45 HB3 -0.89 -0.01 0.02 -0.04 1.80 0.87 1a3pA8 ARG 45 HG2 -0.62 0.01 -0.11 -0.04 1.67 0.91 1a3pA8 ARG 45 HG3 -0.23 0.01 -0.27 -0.04 1.67 1.13 1a3pA8 ARG 45 HD2 -0.40 -0.02 -0.01 -0.04 3.22 2.74 1a3pA8 ARG 45 HD3 -0.20 0.08 -0.00 -0.04 3.22 3.05 1a3pA8 ASP 46 H 0.20 0.69 0.30 -0.55 8.40 9.04 1a3pA8 ASP 46 HA 0.06 0.11 0.58 -0.75 4.63 4.62 1a3pA8 ASP 46 HB2 0.06 -0.04 0.16 -0.04 2.71 2.85 1a3pA8 ASP 46 HB3 0.08 0.01 0.39 -0.04 2.70 3.13 1a3pA8 LEU 47 H 0.11 0.70 -0.38 -0.55 8.37 8.26 1a3pA8 LEU 47 HA 0.33 -0.02 0.09 -0.75 4.35 4.00 1a3pA8 LEU 47 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1a3pA8 LEU 47 HB3 0.06 0.00 0.12 -0.04 1.64 1.78 1a3pA8 LEU 47 HG 0.09 -0.02 0.05 -0.04 1.64 1.72 1a3pA8 LEU 47 HD13 0.01 0.05 0.05 -0.04 0.93 1.00 1a3pA8 LEU 47 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1a3pA8 ARG 48 H 0.08 0.38 0.17 -0.55 8.46 8.53 1a3pA8 ARG 48 HA 0.00 0.22 0.67 -0.75 4.34 4.48 1a3pA8 ARG 48 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 1a3pA8 ARG 48 HB3 0.02 0.04 -0.24 -0.04 1.80 1.57 1a3pA8 ARG 48 HG2 0.02 0.18 0.16 -0.04 1.67 1.99 1a3pA8 ARG 48 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 1a3pA8 ARG 48 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1a3pA8 ARG 48 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22