============================================================================= 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 -7.285 -12.548 0.678 -99.200 -91.000 TYR 9 0.840 -4.489 -9.303 -6.332 -99.200 -91.000 HIS 17 0.900 3.473 -10.733 0.286 -99.200 -91.000 TYR 24 0.840 -2.624 -11.443 -3.557 -99.200 -91.000 TYR 32 0.840 -4.368 -19.243 -18.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA15 PRO 4 HA 0.03 -0.11 0.20 -0.51 4.44 4.05 1a3pA15 PRO 4 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 1a3pA15 PRO 4 HB3 0.02 -0.04 0.04 -0.04 2.02 2.01 1a3pA15 PRO 4 HG2 0.03 0.03 0.08 -0.04 2.03 2.14 1a3pA15 PRO 4 HG3 0.02 -0.02 0.03 -0.04 2.03 2.03 1a3pA15 PRO 4 HD2 0.03 -0.01 0.02 -0.04 3.68 3.67 1a3pA15 PRO 4 HD3 0.02 -0.02 0.03 -0.04 3.65 3.64 1a3pA15 GLY 5 H 0.04 0.13 0.03 -0.55 8.43 8.08 1a3pA15 GLY 5 HA2 0.06 0.02 0.16 -0.51 4.01 3.74 1a3pA15 GLY 5 HA3 0.07 0.27 0.73 -0.51 4.01 4.57 1a3pA15 PRO 7 HA 0.12 -0.02 0.16 -0.51 4.44 4.19 1a3pA15 PRO 7 HB2 -0.05 0.04 0.13 -0.04 2.28 2.36 1a3pA15 PRO 7 HB3 -0.11 -0.07 0.11 -0.04 2.02 1.92 1a3pA15 PRO 7 HG2 0.04 0.08 -0.13 -0.04 2.03 1.97 1a3pA15 PRO 7 HG3 0.05 -0.02 0.03 -0.04 2.03 2.05 1a3pA15 PRO 7 HD2 0.07 0.14 -1.65 -0.04 3.68 2.20 1a3pA15 PRO 7 HD3 0.09 -0.17 0.18 -0.04 3.65 3.71 1a3pA15 SER 8 H 0.11 0.20 0.25 -0.55 8.46 8.48 1a3pA15 SER 8 HA 0.03 0.18 0.80 -0.75 4.49 4.75 1a3pA15 SER 8 HB2 0.04 0.03 0.08 -0.04 3.95 4.07 1a3pA15 SER 8 HB3 0.05 0.01 0.09 -0.04 3.93 4.05 1a3pA15 SER 9 H 0.11 0.12 0.01 -0.55 8.46 8.15 1a3pA15 SER 9 HA -0.24 0.09 0.55 -0.75 4.49 4.13 1a3pA15 SER 9 HB2 -0.02 0.12 -0.08 -0.04 3.95 3.94 1a3pA15 SER 9 HB3 0.08 0.01 0.03 -0.04 3.93 4.00 1a3pA15 TYR 10 H -0.79 0.19 0.01 -0.55 8.29 7.15 1a3pA15 TYR 10 HA 0.18 0.25 0.79 -0.75 4.56 5.02 1a3pA15 TYR 10 HB2 -0.30 0.01 0.13 -0.04 3.06 2.86 1a3pA15 TYR 10 HB3 -0.77 0.03 -0.10 -0.04 2.98 2.10 1a3pA15 TYR 10 HD2 -0.19 -0.01 -0.18 -0.04 7.15 6.73 1a3pA15 TYR 10 HE2 -0.10 0.04 -0.07 -0.04 6.85 6.67 1a3pA15 ASP 11 H 0.01 0.15 -0.17 -0.55 8.40 7.84 1a3pA15 ASP 11 HA 0.08 0.17 0.84 -0.75 4.63 4.97 1a3pA15 ASP 11 HB2 -0.09 0.02 0.03 -0.04 2.71 2.63 1a3pA15 ASP 11 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 1a3pA15 GLY 12 H 0.09 0.19 0.15 -0.55 8.43 8.31 1a3pA15 GLY 12 HA2 0.06 0.10 0.32 -0.51 4.01 3.98 1a3pA15 GLY 12 HA3 0.04 0.07 0.36 -0.51 4.01 3.97 1a3pA15 TYR 13 H 0.24 0.02 -0.64 -0.55 8.29 7.36 1a3pA15 TYR 13 HA 0.05 0.17 0.51 -0.75 4.56 4.54 1a3pA15 TYR 13 HB2 0.20 -0.07 -0.38 -0.04 3.06 2.76 1a3pA15 TYR 13 HB3 0.29 0.04 -0.19 -0.04 2.98 3.08 1a3pA15 TYR 13 HD2 0.07 0.05 -0.13 -0.04 7.15 7.10 1a3pA15 TYR 13 HE2 -0.20 -0.08 0.03 -0.04 6.85 6.56 1a3pA15 CYS 14 H 0.20 0.03 -0.07 -0.55 8.50 8.11 1a3pA15 CYS 14 HA 0.11 0.19 0.86 -0.75 4.58 4.99 1a3pA15 CYS 14 HB2 0.14 0.07 -0.04 -0.04 2.97 3.09 1a3pA15 CYS 14 HB3 0.13 -0.17 0.03 -0.04 2.97 2.92 1a3pA15 LEU 15 H 0.05 0.47 0.27 -0.55 8.37 8.61 1a3pA15 LEU 15 HA 0.00 0.20 0.79 -0.75 4.35 4.59 1a3pA15 LEU 15 HB2 -0.01 0.05 -0.35 -0.04 1.64 1.29 1a3pA15 LEU 15 HB3 -0.05 0.18 -0.17 -0.04 1.64 1.56 1a3pA15 LEU 15 HG -0.03 0.04 -0.08 -0.04 1.64 1.54 1a3pA15 LEU 15 HD13 -0.04 -0.04 -0.25 -0.04 0.93 0.56 1a3pA15 LEU 15 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.80 1a3pA15 ASN 16 H 0.05 -0.09 0.15 -0.55 8.53 8.09 1a3pA15 ASN 16 HA 0.01 0.26 0.71 -0.75 4.76 4.98 1a3pA15 ASN 16 HB2 -0.19 -0.18 0.12 -0.04 2.88 2.58 1a3pA15 ASN 16 HB3 -0.10 0.03 -0.02 -0.04 2.79 2.66 1a3pA15 ASN 16 HD21 -0.17 0.01 -0.00 -0.04 7.03 6.83 1a3pA15 ASN 16 HD22 -0.14 -0.04 0.04 -0.04 7.74 7.56 1a3pA15 GLY 17 H 0.31 0.05 0.15 -0.55 8.43 8.39 1a3pA15 GLY 17 HA2 0.15 0.17 0.45 -0.51 4.01 4.27 1a3pA15 GLY 17 HA3 0.15 -0.08 0.21 -0.51 4.01 3.78 1a3pA15 GLY 18 H 0.12 -0.24 -0.35 -0.55 8.43 7.41 1a3pA15 GLY 18 HA2 0.11 -0.06 0.04 -0.51 4.01 3.59 1a3pA15 GLY 18 HA3 0.10 0.00 0.14 -0.51 4.01 3.75 1a3pA15 VAL 19 H 0.07 0.62 0.02 -0.55 8.24 8.41 1a3pA15 VAL 19 HA 0.06 0.24 0.82 -0.75 4.13 4.49 1a3pA15 VAL 19 HB 0.05 0.16 0.30 -0.04 2.12 2.59 1a3pA15 VAL 19 HG13 0.03 -0.03 0.07 -0.04 0.97 1.00 1a3pA15 VAL 19 HG23 0.03 0.07 0.08 -0.04 0.95 1.09 1a3pA15 MET 21 H 0.15 0.41 0.37 -0.55 8.47 8.86 1a3pA15 MET 21 HA 0.06 -0.09 0.23 -0.75 4.52 3.97 1a3pA15 MET 21 HB2 0.06 -0.06 0.02 -0.04 2.15 2.13 1a3pA15 MET 21 HB3 0.05 -0.01 -0.25 -0.04 2.03 1.77 1a3pA15 MET 21 HG2 0.07 0.14 0.45 -0.04 2.63 3.25 1a3pA15 MET 21 HG3 0.08 -0.10 -0.24 -0.04 2.56 2.26 1a3pA15 MET 21 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 1a3pA15 HIS 22 H 0.13 0.18 0.16 -0.55 8.41 8.34 1a3pA15 HIS 22 HA 0.13 0.08 1.17 -0.75 4.63 5.25 1a3pA15 HIS 22 HB2 0.01 0.04 0.06 -0.04 3.26 3.34 1a3pA15 HIS 22 HB3 0.01 0.01 0.21 -0.04 3.20 3.39 1a3pA15 HIS 22 HD2 -0.00 0.03 -0.00 -0.04 6.97 6.96 1a3pA15 HIS 22 HE1 0.05 0.03 -0.09 -0.04 7.75 7.69 1a3pA15 ILE 23 H 0.29 0.50 0.45 -0.55 8.25 8.94 1a3pA15 ILE 23 HA 0.01 0.19 0.80 -0.75 4.18 4.43 1a3pA15 ILE 23 HB 0.07 0.01 -0.05 -0.04 1.89 1.87 1a3pA15 ILE 23 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 1a3pA15 ILE 23 HG13 0.01 -0.01 0.07 -0.04 1.21 1.23 1a3pA15 ILE 23 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 1a3pA15 ILE 23 HD13 0.03 0.00 -0.18 -0.04 0.88 0.70 1a3pA15 GLU 24 H -0.29 0.10 -0.35 -0.55 8.60 7.51 1a3pA15 GLU 24 HA 0.03 0.14 -0.07 -0.75 4.29 3.63 1a3pA15 GLU 24 HB2 -1.24 -0.03 -0.00 -0.04 2.09 0.77 1a3pA15 GLU 24 HB3 -0.27 0.03 -0.11 -0.04 1.99 1.61 1a3pA15 GLU 24 HG2 0.14 0.04 0.02 -0.04 2.34 2.51 1a3pA15 GLU 24 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1a3pA15 SER 25 H -0.15 0.03 -0.54 -0.55 8.46 7.25 1a3pA15 SER 25 HA -0.05 0.03 0.28 -0.75 4.49 3.99 1a3pA15 SER 25 HB2 -0.03 0.00 -0.03 -0.04 3.95 3.86 1a3pA15 SER 25 HB3 -0.03 0.02 0.01 -0.04 3.93 3.88 1a3pA15 LEU 26 H -0.02 0.50 -0.24 -0.55 8.37 8.06 1a3pA15 LEU 26 HA -0.00 0.14 0.85 -0.75 4.35 4.59 1a3pA15 LEU 26 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.48 1a3pA15 LEU 26 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1a3pA15 LEU 26 HG 0.00 0.19 0.14 -0.04 1.64 1.93 1a3pA15 LEU 26 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1a3pA15 LEU 26 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.69 1a3pA15 ASP 27 H 0.01 0.33 -0.12 -0.55 8.40 8.08 1a3pA15 ASP 27 HA 0.03 0.20 0.73 -0.75 4.63 4.83 1a3pA15 ASP 27 HB2 0.03 -0.11 -0.05 -0.04 2.71 2.54 1a3pA15 ASP 27 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.62 1a3pA15 SER 28 H 0.08 0.08 -0.15 -0.55 8.46 7.92 1a3pA15 SER 28 HA 0.27 0.15 0.54 -0.75 4.49 4.69 1a3pA15 SER 28 HB2 0.13 0.07 0.27 -0.04 3.95 4.37 1a3pA15 SER 28 HB3 0.09 0.24 -0.30 -0.04 3.93 3.92 1a3pA15 TYR 29 H 0.12 0.19 0.25 -0.55 8.29 8.31 1a3pA15 TYR 29 HA 0.07 -0.06 1.09 -0.75 4.56 4.92 1a3pA15 TYR 29 HB2 -0.37 0.01 0.12 -0.04 3.06 2.78 1a3pA15 TYR 29 HB3 -0.21 -0.03 0.22 -0.04 2.98 2.92 1a3pA15 TYR 29 HD2 -0.27 0.12 0.05 -0.04 7.15 7.01 1a3pA15 TYR 29 HE2 -0.75 0.06 -0.13 -0.04 6.85 6.00 1a3pA15 THR 30 H 0.08 0.74 0.43 -0.55 8.28 8.99 1a3pA15 THR 30 HA -0.39 0.17 0.67 -0.75 4.39 4.09 1a3pA15 THR 30 HB -0.02 -0.12 -0.57 -0.04 4.32 3.57 1a3pA15 THR 30 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 1a3pA15 CYS 31 H 0.04 0.35 0.15 -0.55 8.50 8.49 1a3pA15 CYS 31 HA 0.11 0.31 0.61 -0.75 4.58 4.86 1a3pA15 CYS 31 HB2 0.19 0.14 -0.04 -0.04 2.97 3.23 1a3pA15 CYS 31 HB3 0.11 -0.15 -0.22 -0.04 2.97 2.67 1a3pA15 ASN 32 H 0.07 0.76 0.24 -0.55 8.53 9.06 1a3pA15 ASN 32 HA 0.04 0.05 0.63 -0.75 4.76 4.72 1a3pA15 ASN 32 HB2 0.03 0.01 0.06 -0.04 2.88 2.93 1a3pA15 ASN 32 HB3 0.04 0.04 0.20 -0.04 2.79 3.03 1a3pA15 ASN 32 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 1a3pA15 ASN 32 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 1a3pA15 CYS 33 H 0.04 0.13 0.02 -0.55 8.50 8.15 1a3pA15 CYS 33 HA 0.09 -0.04 0.42 -0.75 4.58 4.29 1a3pA15 CYS 33 HB2 0.07 0.29 0.18 -0.04 2.97 3.48 1a3pA15 CYS 33 HB3 0.17 -0.12 0.15 -0.04 2.97 3.13 1a3pA15 VAL 34 H 0.01 0.63 0.39 -0.55 8.24 8.72 1a3pA15 VAL 34 HA -0.07 0.23 0.67 -0.75 4.13 4.19 1a3pA15 VAL 34 HB -0.17 0.22 -0.19 -0.04 2.12 1.93 1a3pA15 VAL 34 HG13 -0.91 -0.02 0.00 -0.04 0.97 0.00 1a3pA15 VAL 34 HG23 -0.22 0.01 0.07 -0.04 0.95 0.76 1a3pA15 ILE 35 H -0.10 0.23 0.17 -0.55 8.25 8.00 1a3pA15 ILE 35 HA -0.04 0.07 0.35 -0.75 4.18 3.80 1a3pA15 ILE 35 HB -0.05 0.01 0.13 -0.04 1.89 1.94 1a3pA15 ILE 35 HG12 -0.05 0.22 -0.19 -0.04 1.49 1.43 1a3pA15 ILE 35 HG13 -0.03 -0.01 0.07 -0.04 1.21 1.20 1a3pA15 ILE 35 HG23 -0.09 0.00 0.05 -0.04 0.93 0.86 1a3pA15 ILE 35 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1a3pA15 GLY 36 H -0.25 -0.18 -0.77 -0.55 8.43 6.69 1a3pA15 GLY 36 HA2 -0.05 0.39 0.77 -0.51 4.01 4.61 1a3pA15 GLY 36 HA3 -0.23 -0.06 0.21 -0.51 4.01 3.42 1a3pA15 TYR 37 H -0.17 0.32 0.04 -0.55 8.29 7.93 1a3pA15 TYR 37 HA 0.00 0.30 1.10 -0.75 4.56 5.22 1a3pA15 TYR 37 HB2 0.01 -0.19 0.17 -0.04 3.06 3.01 1a3pA15 TYR 37 HB3 0.00 0.03 0.01 -0.04 2.98 2.99 1a3pA15 TYR 37 HD2 0.01 -0.07 -0.21 -0.04 7.15 6.84 1a3pA15 TYR 37 HE2 0.01 0.06 -0.13 -0.04 6.85 6.75 1a3pA15 SER 38 H 0.10 0.55 0.25 -0.55 8.46 8.81 1a3pA15 SER 38 HA 0.05 0.20 0.88 -0.75 4.49 4.86 1a3pA15 SER 38 HB2 0.03 0.18 -0.14 -0.04 3.95 3.98 1a3pA15 SER 38 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 1a3pA15 GLY 39 H 0.02 0.32 0.11 -0.55 8.43 8.32 1a3pA15 GLY 39 HA2 0.00 0.15 0.45 -0.51 4.01 4.10 1a3pA15 GLY 39 HA3 -0.00 0.03 0.68 -0.51 4.01 4.21 1a3pA15 ASP 40 H 0.01 0.16 -0.82 -0.55 8.40 7.20 1a3pA15 ASP 40 HA 0.02 0.07 0.24 -0.75 4.63 4.21 1a3pA15 ASP 40 HB2 -0.02 0.20 0.25 -0.04 2.71 3.10 1a3pA15 ASP 40 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.82 1a3pA15 ARG 41 H -0.00 -0.14 0.23 -0.55 8.46 8.00 1a3pA15 ARG 41 HA -0.01 0.36 0.95 -0.75 4.34 4.89 1a3pA15 ARG 41 HB2 -0.08 0.01 -0.05 -0.04 1.90 1.74 1a3pA15 ARG 41 HB3 -0.05 -0.08 -0.09 -0.04 1.80 1.54 1a3pA15 ARG 41 HG2 -0.20 0.32 0.11 -0.04 1.67 1.87 1a3pA15 ARG 41 HG3 -0.17 0.02 -0.07 -0.04 1.67 1.42 1a3pA15 ARG 41 HD2 -0.04 -0.12 -0.34 -0.04 3.22 2.68 1a3pA15 ARG 41 HD3 -0.02 -0.12 -0.27 -0.04 3.22 2.77 1a3pA15 CYS 42 H 0.02 0.10 0.31 -0.55 8.50 8.39 1a3pA15 CYS 42 HA 0.10 0.05 0.21 -0.75 4.58 4.19 1a3pA15 CYS 42 HB2 0.01 0.07 0.43 -0.04 2.97 3.45 1a3pA15 CYS 42 HB3 0.18 0.00 0.21 -0.04 2.97 3.32 1a3pA15 GLN 43 H 0.00 -0.00 0.16 -0.55 8.47 8.08 1a3pA15 GLN 43 HA -0.04 0.23 0.51 -0.75 4.36 4.30 1a3pA15 GLN 43 HB2 -0.03 0.09 0.00 -0.04 2.15 2.17 1a3pA15 GLN 43 HB3 -0.04 0.09 -0.02 -0.04 2.02 2.01 1a3pA15 GLN 43 HG2 -0.03 0.10 0.02 -0.04 2.40 2.44 1a3pA15 GLN 43 HG3 -0.01 -0.25 0.23 -0.04 2.39 2.31 1a3pA15 GLN 43 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.83 1a3pA15 GLN 43 HE22 -0.02 0.06 -0.11 -0.04 7.69 7.57 1a3pA15 THR 44 H 0.01 -0.04 -0.11 -0.55 8.28 7.59 1a3pA15 THR 44 HA 0.00 0.29 0.74 -0.75 4.39 4.67 1a3pA15 THR 44 HB 0.01 0.10 -0.03 -0.04 4.32 4.35 1a3pA15 THR 44 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 1a3pA15 ARG 45 H -0.02 0.39 -0.24 -0.55 8.46 8.04 1a3pA15 ARG 45 HA 0.25 -0.03 0.75 -0.75 4.34 4.55 1a3pA15 ARG 45 HB2 -0.08 0.05 0.16 -0.04 1.90 1.99 1a3pA15 ARG 45 HB3 -0.47 -0.03 0.05 -0.04 1.80 1.31 1a3pA15 ARG 45 HG2 -0.20 0.03 -0.24 -0.04 1.67 1.22 1a3pA15 ARG 45 HG3 -0.11 0.08 -0.04 -0.04 1.67 1.56 1a3pA15 ARG 45 HD2 -0.58 -0.07 -0.03 -0.04 3.22 2.50 1a3pA15 ARG 45 HD3 -0.21 0.07 -0.01 -0.04 3.22 3.03 1a3pA15 ASP 46 H 0.17 0.37 0.48 -0.55 8.40 8.88 1a3pA15 ASP 46 HA 0.05 -0.04 0.27 -0.75 4.63 4.16 1a3pA15 ASP 46 HB2 0.05 -0.14 0.05 -0.04 2.71 2.63 1a3pA15 ASP 46 HB3 0.05 0.16 0.08 -0.04 2.70 2.95 1a3pA15 LEU 47 H 0.25 0.33 -0.29 -0.55 8.37 8.12 1a3pA15 LEU 47 HA 0.25 -0.07 0.16 -0.75 4.35 3.94 1a3pA15 LEU 47 HB2 0.07 0.21 -0.37 -0.04 1.64 1.51 1a3pA15 LEU 47 HB3 0.05 -0.09 0.25 -0.04 1.64 1.82 1a3pA15 LEU 47 HG 0.13 -0.02 -0.02 -0.04 1.64 1.68 1a3pA15 LEU 47 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1a3pA15 LEU 47 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1a3pA15 ARG 48 H 0.04 0.12 0.04 -0.55 8.46 8.12 1a3pA15 ARG 48 HA 0.01 0.03 0.17 -0.75 4.34 3.80 1a3pA15 ARG 48 HB2 0.00 0.20 -0.24 -0.04 1.90 1.82 1a3pA15 ARG 48 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.75 1a3pA15 ARG 48 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.60 1a3pA15 ARG 48 HG3 0.02 -0.06 -0.04 -0.04 1.67 1.55 1a3pA15 ARG 48 HD2 0.02 0.23 -0.26 -0.04 3.22 3.17 1a3pA15 ARG 48 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.06