============================================================================= 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 -7.476 -12.356 0.655 -99.200 -91.000 TYR 9 0.840 -4.464 -9.171 -6.365 -99.200 -91.000 HIS 17 0.900 3.218 -10.361 0.441 -99.200 -91.000 TYR 24 0.840 -2.640 -11.336 -3.561 -99.200 -91.000 TYR 32 0.840 -4.460 -19.229 -18.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA2 PRO 4 HA 0.03 -0.10 0.19 -0.51 4.44 4.05 1a3pA2 PRO 4 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 1a3pA2 PRO 4 HB3 0.02 -0.03 0.05 -0.04 2.02 2.03 1a3pA2 PRO 4 HG2 0.03 0.01 0.07 -0.04 2.03 2.09 1a3pA2 PRO 4 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 1a3pA2 PRO 4 HD2 0.02 -0.01 0.01 -0.04 3.68 3.65 1a3pA2 PRO 4 HD3 0.02 -0.02 0.03 -0.04 3.65 3.64 1a3pA2 GLY 5 H 0.04 0.13 0.03 -0.55 8.43 8.08 1a3pA2 GLY 5 HA2 0.06 0.01 0.16 -0.51 4.01 3.73 1a3pA2 GLY 5 HA3 0.06 0.25 0.65 -0.51 4.01 4.47 1a3pA2 PRO 7 HA 0.14 -0.02 0.22 -0.51 4.44 4.27 1a3pA2 PRO 7 HB2 -0.03 0.06 -0.11 -0.04 2.28 2.15 1a3pA2 PRO 7 HB3 -0.18 -0.02 0.03 -0.04 2.02 1.81 1a3pA2 PRO 7 HG2 -0.01 0.09 -0.03 -0.04 2.03 2.04 1a3pA2 PRO 7 HG3 -0.07 -0.12 0.08 -0.04 2.03 1.89 1a3pA2 PRO 7 HD2 0.05 0.04 -0.47 -0.04 3.68 3.26 1a3pA2 PRO 7 HD3 0.06 -0.16 -0.23 -0.04 3.65 3.28 1a3pA2 SER 8 H 0.06 0.19 0.22 -0.55 8.46 8.39 1a3pA2 SER 8 HA 0.03 0.01 0.37 -0.75 4.49 4.14 1a3pA2 SER 8 HB2 0.06 0.03 0.21 -0.04 3.95 4.21 1a3pA2 SER 8 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 1a3pA2 SER 9 H 0.09 0.22 -0.23 -0.55 8.46 7.99 1a3pA2 SER 9 HA -0.38 0.12 0.77 -0.75 4.49 4.24 1a3pA2 SER 9 HB2 -0.06 0.03 -0.14 -0.04 3.95 3.75 1a3pA2 SER 9 HB3 0.01 0.03 -0.03 -0.04 3.93 3.91 1a3pA2 TYR 10 H -1.08 0.15 0.10 -0.55 8.29 6.91 1a3pA2 TYR 10 HA 0.19 0.21 0.70 -0.75 4.56 4.91 1a3pA2 TYR 10 HB2 -0.26 -0.02 0.13 -0.04 3.06 2.87 1a3pA2 TYR 10 HB3 -0.83 0.07 -0.06 -0.04 2.98 2.11 1a3pA2 TYR 10 HD2 -0.18 0.11 -0.15 -0.04 7.15 6.89 1a3pA2 TYR 10 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 1a3pA2 ASP 11 H -0.07 0.14 -0.08 -0.55 8.40 7.84 1a3pA2 ASP 11 HA 0.07 0.17 0.86 -0.75 4.63 4.98 1a3pA2 ASP 11 HB2 -0.08 0.01 0.10 -0.04 2.71 2.70 1a3pA2 ASP 11 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 1a3pA2 GLY 12 H 0.08 0.20 0.16 -0.55 8.43 8.33 1a3pA2 GLY 12 HA2 0.05 0.10 0.31 -0.51 4.01 3.95 1a3pA2 GLY 12 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 1a3pA2 TYR 13 H 0.23 0.04 -0.64 -0.55 8.29 7.36 1a3pA2 TYR 13 HA 0.04 0.17 0.50 -0.75 4.56 4.52 1a3pA2 TYR 13 HB2 0.18 -0.08 -0.43 -0.04 3.06 2.68 1a3pA2 TYR 13 HB3 0.28 0.05 -0.21 -0.04 2.98 3.07 1a3pA2 TYR 13 HD2 0.04 0.02 -0.15 -0.04 7.15 7.03 1a3pA2 TYR 13 HE2 -0.21 -0.07 -0.00 -0.04 6.85 6.52 1a3pA2 CYS 14 H 0.17 0.09 -0.11 -0.55 8.50 8.10 1a3pA2 CYS 14 HA 0.08 0.15 0.77 -0.75 4.58 4.84 1a3pA2 CYS 14 HB2 0.14 0.09 -0.07 -0.04 2.97 3.08 1a3pA2 CYS 14 HB3 0.12 -0.20 -0.04 -0.04 2.97 2.81 1a3pA2 LEU 15 H 0.03 0.37 0.15 -0.55 8.37 8.37 1a3pA2 LEU 15 HA -0.01 0.17 0.76 -0.75 4.35 4.52 1a3pA2 LEU 15 HB2 -0.04 0.06 -0.14 -0.04 1.64 1.48 1a3pA2 LEU 15 HB3 -0.09 0.05 -0.08 -0.04 1.64 1.48 1a3pA2 LEU 15 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1a3pA2 LEU 15 HD13 -0.04 -0.03 -0.25 -0.04 0.93 0.58 1a3pA2 LEU 15 HD23 -0.07 0.02 0.04 -0.04 0.89 0.84 1a3pA2 ASN 16 H 0.03 -0.13 0.05 -0.55 8.53 7.93 1a3pA2 ASN 16 HA 0.01 0.27 0.72 -0.75 4.76 5.00 1a3pA2 ASN 16 HB2 -0.29 -0.17 0.12 -0.04 2.88 2.49 1a3pA2 ASN 16 HB3 -0.09 0.03 -0.01 -0.04 2.79 2.68 1a3pA2 ASN 16 HD21 -0.17 0.01 -0.00 -0.04 7.03 6.83 1a3pA2 ASN 16 HD22 -0.12 -0.05 0.04 -0.04 7.74 7.57 1a3pA2 GLY 17 H 0.35 0.05 0.12 -0.55 8.43 8.40 1a3pA2 GLY 17 HA2 0.15 0.15 0.36 -0.51 4.01 4.15 1a3pA2 GLY 17 HA3 0.16 -0.09 0.21 -0.51 4.01 3.78 1a3pA2 GLY 18 H 0.12 -0.24 -0.46 -0.55 8.43 7.31 1a3pA2 GLY 18 HA2 0.11 -0.08 0.03 -0.51 4.01 3.56 1a3pA2 GLY 18 HA3 0.10 0.01 0.10 -0.51 4.01 3.71 1a3pA2 VAL 19 H 0.08 0.66 0.08 -0.55 8.24 8.52 1a3pA2 VAL 19 HA 0.06 0.25 0.81 -0.75 4.13 4.49 1a3pA2 VAL 19 HB 0.05 0.12 0.29 -0.04 2.12 2.54 1a3pA2 VAL 19 HG13 0.04 -0.02 0.06 -0.04 0.97 1.01 1a3pA2 VAL 19 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 1a3pA2 MET 21 H 0.16 0.38 0.27 -0.55 8.47 8.73 1a3pA2 MET 21 HA 0.08 -0.14 0.25 -0.75 4.52 3.95 1a3pA2 MET 21 HB2 0.06 -0.01 -0.16 -0.04 2.15 2.00 1a3pA2 MET 21 HB3 0.06 -0.02 -0.25 -0.04 2.03 1.77 1a3pA2 MET 21 HG2 0.07 0.20 0.50 -0.04 2.63 3.37 1a3pA2 MET 21 HG3 0.08 -0.11 -0.03 -0.04 2.56 2.45 1a3pA2 MET 21 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1a3pA2 HIS 22 H 0.15 0.14 0.14 -0.55 8.41 8.30 1a3pA2 HIS 22 HA 0.16 -0.04 0.77 -0.75 4.63 4.77 1a3pA2 HIS 22 HB2 0.00 0.04 0.17 -0.04 3.26 3.44 1a3pA2 HIS 22 HB3 0.01 0.01 0.25 -0.04 3.20 3.43 1a3pA2 HIS 22 HD2 -0.01 0.03 0.00 -0.04 6.97 6.96 1a3pA2 HIS 22 HE1 0.04 0.06 -0.11 -0.04 7.75 7.70 1a3pA2 ILE 23 H 0.27 0.32 0.54 -0.55 8.25 8.83 1a3pA2 ILE 23 HA 0.03 0.14 0.62 -0.75 4.18 4.21 1a3pA2 ILE 23 HB 0.07 0.11 0.06 -0.04 1.89 2.10 1a3pA2 ILE 23 HG12 0.03 -0.00 0.01 -0.04 1.49 1.48 1a3pA2 ILE 23 HG13 0.02 -0.04 0.06 -0.04 1.21 1.21 1a3pA2 ILE 23 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.88 1a3pA2 ILE 23 HD13 0.04 0.02 -0.12 -0.04 0.88 0.77 1a3pA2 GLU 24 H -0.23 0.14 -0.61 -0.55 8.60 7.35 1a3pA2 GLU 24 HA 0.06 0.14 -0.14 -0.75 4.29 3.59 1a3pA2 GLU 24 HB2 -1.04 -0.03 -0.02 -0.04 2.09 0.96 1a3pA2 GLU 24 HB3 -0.23 0.04 -0.17 -0.04 1.99 1.59 1a3pA2 GLU 24 HG2 0.18 0.04 0.01 -0.04 2.34 2.53 1a3pA2 GLU 24 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1a3pA2 SER 25 H -0.11 0.04 -0.74 -0.55 8.46 7.10 1a3pA2 SER 25 HA -0.04 0.03 0.27 -0.75 4.49 4.00 1a3pA2 SER 25 HB2 -0.01 0.00 -0.05 -0.04 3.95 3.85 1a3pA2 SER 25 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1a3pA2 LEU 26 H -0.00 0.49 -0.33 -0.55 8.37 7.98 1a3pA2 LEU 26 HA 0.00 0.15 0.84 -0.75 4.35 4.59 1a3pA2 LEU 26 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.47 1a3pA2 LEU 26 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1a3pA2 LEU 26 HG 0.01 0.14 0.11 -0.04 1.64 1.87 1a3pA2 LEU 26 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 1a3pA2 LEU 26 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 1a3pA2 ASP 27 H 0.03 0.46 -0.03 -0.55 8.40 8.32 1a3pA2 ASP 27 HA 0.04 0.21 0.73 -0.75 4.63 4.85 1a3pA2 ASP 27 HB2 0.04 -0.10 -0.05 -0.04 2.71 2.56 1a3pA2 ASP 27 HB3 0.04 -0.03 -0.06 -0.04 2.70 2.61 1a3pA2 SER 28 H 0.09 0.10 -0.14 -0.55 8.46 7.96 1a3pA2 SER 28 HA 0.27 0.17 0.58 -0.75 4.49 4.75 1a3pA2 SER 28 HB2 0.09 0.06 0.25 -0.04 3.95 4.32 1a3pA2 SER 28 HB3 0.08 0.13 -0.34 -0.04 3.93 3.76 1a3pA2 TYR 29 H 0.08 0.19 0.24 -0.55 8.29 8.25 1a3pA2 TYR 29 HA 0.06 -0.07 1.11 -0.75 4.56 4.90 1a3pA2 TYR 29 HB2 -0.37 -0.01 0.09 -0.04 3.06 2.72 1a3pA2 TYR 29 HB3 -0.24 -0.01 0.21 -0.04 2.98 2.89 1a3pA2 TYR 29 HD2 -0.28 -0.02 -0.10 -0.04 7.15 6.72 1a3pA2 TYR 29 HE2 -0.67 0.07 -0.12 -0.04 6.85 6.09 1a3pA2 THR 30 H 0.10 0.59 0.31 -0.55 8.28 8.73 1a3pA2 THR 30 HA -0.41 0.18 0.68 -0.75 4.39 4.09 1a3pA2 THR 30 HB -0.02 -0.14 -0.46 -0.04 4.32 3.65 1a3pA2 THR 30 HG23 0.03 0.06 -0.12 -0.04 1.22 1.16 1a3pA2 CYS 31 H 0.03 0.30 0.19 -0.55 8.50 8.47 1a3pA2 CYS 31 HA 0.12 0.30 0.38 -0.75 4.58 4.62 1a3pA2 CYS 31 HB2 0.16 0.16 -0.09 -0.04 2.97 3.16 1a3pA2 CYS 31 HB3 0.11 -0.16 -0.29 -0.04 2.97 2.58 1a3pA2 ASN 32 H 0.07 0.56 0.24 -0.55 8.53 8.86 1a3pA2 ASN 32 HA 0.04 0.09 0.84 -0.75 4.76 4.98 1a3pA2 ASN 32 HB2 0.04 0.02 0.06 -0.04 2.88 2.96 1a3pA2 ASN 32 HB3 0.04 0.03 0.19 -0.04 2.79 3.01 1a3pA2 ASN 32 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1a3pA2 ASN 32 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.60 1a3pA2 CYS 33 H 0.05 0.14 -0.03 -0.55 8.50 8.11 1a3pA2 CYS 33 HA 0.10 -0.02 0.54 -0.75 4.58 4.45 1a3pA2 CYS 33 HB2 0.08 0.33 0.20 -0.04 2.97 3.54 1a3pA2 CYS 33 HB3 0.19 -0.12 0.17 -0.04 2.97 3.17 1a3pA2 VAL 34 H 0.03 0.57 0.41 -0.55 8.24 8.71 1a3pA2 VAL 34 HA -0.06 0.25 0.73 -0.75 4.13 4.30 1a3pA2 VAL 34 HB -0.15 0.19 -0.17 -0.04 2.12 1.95 1a3pA2 VAL 34 HG13 -0.86 -0.03 0.02 -0.04 0.97 0.06 1a3pA2 VAL 34 HG23 -0.22 0.02 0.08 -0.04 0.95 0.79 1a3pA2 ILE 35 H -0.10 0.24 0.18 -0.55 8.25 8.02 1a3pA2 ILE 35 HA -0.04 0.07 0.35 -0.75 4.18 3.81 1a3pA2 ILE 35 HB -0.04 0.01 0.14 -0.04 1.89 1.95 1a3pA2 ILE 35 HG12 -0.05 0.20 -0.19 -0.04 1.49 1.41 1a3pA2 ILE 35 HG13 -0.03 -0.02 0.10 -0.04 1.21 1.22 1a3pA2 ILE 35 HG23 -0.09 0.00 0.06 -0.04 0.93 0.86 1a3pA2 ILE 35 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1a3pA2 GLY 36 H -0.24 -0.20 -0.85 -0.55 8.43 6.59 1a3pA2 GLY 36 HA2 -0.05 0.34 0.80 -0.51 4.01 4.59 1a3pA2 GLY 36 HA3 -0.25 0.01 0.28 -0.51 4.01 3.53 1a3pA2 TYR 37 H -0.12 0.40 0.05 -0.55 8.29 8.06 1a3pA2 TYR 37 HA 0.00 0.33 1.05 -0.75 4.56 5.19 1a3pA2 TYR 37 HB2 0.01 -0.23 0.20 -0.04 3.06 3.01 1a3pA2 TYR 37 HB3 0.01 0.03 0.00 -0.04 2.98 2.98 1a3pA2 TYR 37 HD2 0.01 -0.09 -0.16 -0.04 7.15 6.87 1a3pA2 TYR 37 HE2 0.01 0.07 -0.11 -0.04 6.85 6.77 1a3pA2 SER 38 H 0.09 0.60 0.24 -0.55 8.46 8.84 1a3pA2 SER 38 HA 0.05 0.19 0.91 -0.75 4.49 4.88 1a3pA2 SER 38 HB2 0.03 0.18 -0.13 -0.04 3.95 3.98 1a3pA2 SER 38 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 1a3pA2 GLY 39 H 0.02 0.32 0.12 -0.55 8.43 8.34 1a3pA2 GLY 39 HA2 0.00 0.16 0.44 -0.51 4.01 4.10 1a3pA2 GLY 39 HA3 -0.00 0.04 0.66 -0.51 4.01 4.20 1a3pA2 ASP 40 H 0.02 0.12 -0.98 -0.55 8.40 7.01 1a3pA2 ASP 40 HA 0.02 0.06 0.23 -0.75 4.63 4.18 1a3pA2 ASP 40 HB2 -0.01 0.23 0.37 -0.04 2.71 3.25 1a3pA2 ASP 40 HB3 0.00 -0.02 0.24 -0.04 2.70 2.88 1a3pA2 ARG 41 H 0.00 -0.05 0.20 -0.55 8.46 8.06 1a3pA2 ARG 41 HA -0.00 0.35 0.86 -0.75 4.34 4.80 1a3pA2 ARG 41 HB2 -0.08 0.00 -0.09 -0.04 1.90 1.69 1a3pA2 ARG 41 HB3 -0.05 -0.06 -0.09 -0.04 1.80 1.55 1a3pA2 ARG 41 HG2 -0.19 0.37 0.12 -0.04 1.67 1.94 1a3pA2 ARG 41 HG3 -0.21 0.01 -0.06 -0.04 1.67 1.36 1a3pA2 ARG 41 HD2 -0.05 -0.20 -0.18 -0.04 3.22 2.75 1a3pA2 ARG 41 HD3 -0.06 -0.01 -0.84 -0.04 3.22 2.27 1a3pA2 CYS 42 H 0.03 0.10 0.17 -0.55 8.50 8.26 1a3pA2 CYS 42 HA 0.10 0.04 0.18 -0.75 4.58 4.15 1a3pA2 CYS 42 HB2 -0.00 0.08 0.35 -0.04 2.97 3.36 1a3pA2 CYS 42 HB3 0.19 -0.02 0.17 -0.04 2.97 3.28 1a3pA2 GLN 43 H 0.00 0.03 -0.08 -0.55 8.47 7.88 1a3pA2 GLN 43 HA -0.05 0.23 0.50 -0.75 4.36 4.28 1a3pA2 GLN 43 HB2 -0.03 0.08 -0.06 -0.04 2.15 2.10 1a3pA2 GLN 43 HB3 -0.04 0.11 -0.06 -0.04 2.02 1.99 1a3pA2 GLN 43 HG2 -0.04 0.09 0.00 -0.04 2.40 2.41 1a3pA2 GLN 43 HG3 -0.01 -0.19 0.19 -0.04 2.39 2.34 1a3pA2 GLN 43 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 1a3pA2 GLN 43 HE22 -0.03 0.06 -0.07 -0.04 7.69 7.61 1a3pA2 THR 44 H 0.01 -0.01 -0.03 -0.55 8.28 7.70 1a3pA2 THR 44 HA 0.00 0.27 0.66 -0.75 4.39 4.56 1a3pA2 THR 44 HB 0.01 0.09 -0.00 -0.04 4.32 4.37 1a3pA2 THR 44 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 1a3pA2 ARG 45 H -0.01 0.47 -0.15 -0.55 8.46 8.21 1a3pA2 ARG 45 HA 0.28 -0.02 0.74 -0.75 4.34 4.59 1a3pA2 ARG 45 HB2 -0.05 0.04 0.18 -0.04 1.90 2.04 1a3pA2 ARG 45 HB3 -0.24 -0.03 0.05 -0.04 1.80 1.54 1a3pA2 ARG 45 HG2 -0.32 -0.01 -0.20 -0.04 1.67 1.11 1a3pA2 ARG 45 HG3 -0.11 0.16 -0.17 -0.04 1.67 1.51 1a3pA2 ARG 45 HD2 -0.41 -0.05 -0.01 -0.04 3.22 2.70 1a3pA2 ARG 45 HD3 -0.21 0.08 0.02 -0.04 3.22 3.07 1a3pA2 ASP 46 H 0.16 0.37 0.36 -0.55 8.40 8.74 1a3pA2 ASP 46 HA 0.05 -0.03 0.24 -0.75 4.63 4.14 1a3pA2 ASP 46 HB2 0.05 -0.11 0.02 -0.04 2.71 2.63 1a3pA2 ASP 46 HB3 0.05 0.13 0.04 -0.04 2.70 2.87 1a3pA2 LEU 47 H 0.20 0.49 -0.25 -0.55 8.37 8.26 1a3pA2 LEU 47 HA 0.21 -0.05 0.17 -0.75 4.35 3.93 1a3pA2 LEU 47 HB2 0.07 0.21 -0.28 -0.04 1.64 1.59 1a3pA2 LEU 47 HB3 0.05 -0.04 0.32 -0.04 1.64 1.92 1a3pA2 LEU 47 HG 0.05 0.03 0.04 -0.04 1.64 1.71 1a3pA2 LEU 47 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1a3pA2 LEU 47 HD23 0.10 0.00 -0.04 -0.04 0.89 0.92 1a3pA2 ARG 48 H 0.03 0.14 0.05 -0.55 8.46 8.13 1a3pA2 ARG 48 HA 0.00 0.04 0.16 -0.75 4.34 3.78 1a3pA2 ARG 48 HB2 -0.01 0.00 0.01 -0.04 1.90 1.86 1a3pA2 ARG 48 HB3 0.01 0.02 -0.01 -0.04 1.80 1.77 1a3pA2 ARG 48 HG2 0.01 0.06 -0.68 -0.04 1.67 1.02 1a3pA2 ARG 48 HG3 -0.01 0.18 -0.32 -0.04 1.67 1.49 1a3pA2 ARG 48 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1a3pA2 ARG 48 HD3 0.00 0.02 -0.09 -0.04 3.22 3.10