============================================================================= 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 -7.078 -12.004 0.297 -99.200 -91.000 TYR 9 0.840 -3.633 -9.779 -7.303 -99.200 -91.000 HIS 17 0.900 2.974 -10.498 0.330 -99.200 -91.000 TYR 24 0.840 -2.501 -11.356 -3.223 -99.200 -91.000 TYR 32 0.840 -4.394 -19.411 -18.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA17 PRO 4 HA 0.04 -0.09 0.17 -0.51 4.44 4.04 1a3pA17 PRO 4 HB2 0.05 0.08 0.04 -0.04 2.28 2.41 1a3pA17 PRO 4 HB3 0.03 -0.02 0.03 -0.04 2.02 2.03 1a3pA17 PRO 4 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1a3pA17 PRO 4 HG3 0.03 -0.00 0.02 -0.04 2.03 2.04 1a3pA17 PRO 4 HD2 0.03 -0.02 -0.03 -0.04 3.68 3.61 1a3pA17 PRO 4 HD3 0.02 -0.01 0.01 -0.04 3.65 3.63 1a3pA17 GLY 5 H 0.05 0.14 0.01 -0.55 8.43 8.09 1a3pA17 GLY 5 HA2 0.09 0.03 0.22 -0.51 4.01 3.84 1a3pA17 GLY 5 HA3 0.10 0.16 0.71 -0.51 4.01 4.46 1a3pA17 PRO 7 HA -0.24 -0.03 0.16 -0.51 4.44 3.82 1a3pA17 PRO 7 HB2 -0.12 0.04 0.10 -0.04 2.28 2.25 1a3pA17 PRO 7 HB3 -0.08 -0.15 0.13 -0.04 2.02 1.88 1a3pA17 PRO 7 HG2 0.01 0.06 -0.18 -0.04 2.03 1.88 1a3pA17 PRO 7 HG3 0.06 0.09 0.01 -0.04 2.03 2.15 1a3pA17 PRO 7 HD2 0.03 0.12 -1.81 -0.04 3.68 1.99 1a3pA17 PRO 7 HD3 0.07 -0.15 0.06 -0.04 3.65 3.60 1a3pA17 SER 8 H -0.05 0.23 0.26 -0.55 8.46 8.36 1a3pA17 SER 8 HA -0.06 0.17 0.77 -0.75 4.49 4.62 1a3pA17 SER 8 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1a3pA17 SER 8 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 1a3pA17 SER 9 H -0.11 0.10 -0.00 -0.55 8.46 7.90 1a3pA17 SER 9 HA -0.41 0.08 0.63 -0.75 4.49 4.04 1a3pA17 SER 9 HB2 -0.12 0.01 -0.02 -0.04 3.95 3.79 1a3pA17 SER 9 HB3 -0.12 0.11 -0.13 -0.04 3.93 3.75 1a3pA17 TYR 10 H -1.02 0.14 0.06 -0.55 8.29 6.92 1a3pA17 TYR 10 HA -0.08 0.27 0.80 -0.75 4.56 4.80 1a3pA17 TYR 10 HB2 -0.13 -0.00 0.01 -0.04 3.06 2.90 1a3pA17 TYR 10 HB3 -1.27 0.04 -0.10 -0.04 2.98 1.60 1a3pA17 TYR 10 HD2 -0.31 -0.01 -0.23 -0.04 7.15 6.56 1a3pA17 TYR 10 HE2 -0.11 0.05 -0.07 -0.04 6.85 6.67 1a3pA17 ASP 11 H -0.27 -0.01 0.01 -0.55 8.40 7.57 1a3pA17 ASP 11 HA 0.08 0.01 0.42 -0.75 4.63 4.39 1a3pA17 ASP 11 HB2 -0.07 0.03 0.11 -0.04 2.71 2.73 1a3pA17 ASP 11 HB3 -0.02 0.06 0.03 -0.04 2.70 2.72 1a3pA17 GLY 12 H 0.11 0.11 0.28 -0.55 8.43 8.38 1a3pA17 GLY 12 HA2 0.06 0.07 0.36 -0.51 4.01 3.99 1a3pA17 GLY 12 HA3 0.04 0.10 0.49 -0.51 4.01 4.14 1a3pA17 TYR 13 H 0.25 0.33 0.01 -0.55 8.29 8.34 1a3pA17 TYR 13 HA 0.08 0.15 0.66 -0.75 4.56 4.70 1a3pA17 TYR 13 HB2 0.19 -0.04 -0.05 -0.04 3.06 3.12 1a3pA17 TYR 13 HB3 0.29 -0.01 0.05 -0.04 2.98 3.28 1a3pA17 TYR 13 HD2 0.14 0.03 -0.13 -0.04 7.15 7.15 1a3pA17 TYR 13 HE2 0.06 -0.12 0.07 -0.04 6.85 6.81 1a3pA17 CYS 14 H 0.18 0.05 -0.06 -0.55 8.50 8.12 1a3pA17 CYS 14 HA 0.09 0.22 0.94 -0.75 4.58 5.08 1a3pA17 CYS 14 HB2 0.12 0.04 -0.02 -0.04 2.97 3.07 1a3pA17 CYS 14 HB3 0.10 -0.15 0.01 -0.04 2.97 2.89 1a3pA17 LEU 15 H 0.02 0.45 0.25 -0.55 8.37 8.55 1a3pA17 LEU 15 HA -0.02 0.17 0.73 -0.75 4.35 4.48 1a3pA17 LEU 15 HB2 -0.04 0.12 -0.22 -0.04 1.64 1.46 1a3pA17 LEU 15 HB3 -0.10 0.02 0.06 -0.04 1.64 1.58 1a3pA17 LEU 15 HG -0.05 0.01 -0.02 -0.04 1.64 1.55 1a3pA17 LEU 15 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.61 1a3pA17 LEU 15 HD23 -0.09 0.05 -0.00 -0.04 0.89 0.81 1a3pA17 ASN 16 H -0.04 -0.04 0.21 -0.55 8.53 8.12 1a3pA17 ASN 16 HA -0.04 0.29 0.86 -0.75 4.76 5.12 1a3pA17 ASN 16 HB2 -0.85 -0.13 0.10 -0.04 2.88 1.96 1a3pA17 ASN 16 HB3 -0.28 0.04 0.00 -0.04 2.79 2.51 1a3pA17 ASN 16 HD21 -0.17 0.02 -0.08 -0.04 7.03 6.76 1a3pA17 ASN 16 HD22 -0.16 0.01 -0.01 -0.04 7.74 7.53 1a3pA17 GLY 17 H 0.27 0.05 0.18 -0.55 8.43 8.38 1a3pA17 GLY 17 HA2 0.18 0.27 0.65 -0.51 4.01 4.60 1a3pA17 GLY 17 HA3 0.25 -0.19 0.38 -0.51 4.01 3.94 1a3pA17 GLY 18 H 0.10 -0.09 -0.27 -0.55 8.43 7.62 1a3pA17 GLY 18 HA2 0.07 -0.05 -0.09 -0.51 4.01 3.44 1a3pA17 GLY 18 HA3 0.09 0.03 0.15 -0.51 4.01 3.77 1a3pA17 VAL 19 H 0.04 0.40 0.08 -0.55 8.24 8.21 1a3pA17 VAL 19 HA 0.02 0.19 0.55 -0.75 4.13 4.14 1a3pA17 VAL 19 HB 0.01 0.36 0.30 -0.04 2.12 2.75 1a3pA17 VAL 19 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 1a3pA17 VAL 19 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1a3pA17 MET 21 H -0.23 0.68 0.33 -0.55 8.47 8.70 1a3pA17 MET 21 HA -0.04 -0.08 0.24 -0.75 4.52 3.88 1a3pA17 MET 21 HB2 -0.03 -0.04 0.00 -0.04 2.15 2.05 1a3pA17 MET 21 HB3 -0.04 -0.01 -0.25 -0.04 2.03 1.68 1a3pA17 MET 21 HG2 -0.07 0.13 0.42 -0.04 2.63 3.07 1a3pA17 MET 21 HG3 -0.07 -0.10 -0.29 -0.04 2.56 2.05 1a3pA17 MET 21 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 1a3pA17 HIS 22 H 0.04 0.20 0.17 -0.55 8.41 8.28 1a3pA17 HIS 22 HA -0.11 0.01 1.17 -0.75 4.63 4.94 1a3pA17 HIS 22 HB2 0.03 0.05 0.05 -0.04 3.26 3.36 1a3pA17 HIS 22 HB3 -0.01 0.01 0.19 -0.04 3.20 3.35 1a3pA17 HIS 22 HD2 0.02 0.04 -0.00 -0.04 6.97 6.98 1a3pA17 HIS 22 HE1 0.05 0.05 -0.14 -0.04 7.75 7.66 1a3pA17 ILE 23 H 0.22 0.46 0.44 -0.55 8.25 8.82 1a3pA17 ILE 23 HA -0.02 0.21 0.81 -0.75 4.18 4.42 1a3pA17 ILE 23 HB 0.02 -0.00 -0.09 -0.04 1.89 1.77 1a3pA17 ILE 23 HG12 0.01 0.01 -0.04 -0.04 1.49 1.42 1a3pA17 ILE 23 HG13 -0.01 0.01 0.04 -0.04 1.21 1.20 1a3pA17 ILE 23 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.82 1a3pA17 ILE 23 HD13 -0.02 0.00 -0.23 -0.04 0.88 0.59 1a3pA17 GLU 24 H -0.25 0.10 -0.28 -0.55 8.60 7.62 1a3pA17 GLU 24 HA 0.03 0.16 -0.13 -0.75 4.29 3.60 1a3pA17 GLU 24 HB2 -1.15 -0.04 0.00 -0.04 2.09 0.86 1a3pA17 GLU 24 HB3 -0.25 0.04 -0.12 -0.04 1.99 1.61 1a3pA17 GLU 24 HG2 0.19 0.03 0.01 -0.04 2.34 2.52 1a3pA17 GLU 24 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.28 1a3pA17 SER 25 H -0.15 0.03 -0.49 -0.55 8.46 7.30 1a3pA17 SER 25 HA -0.05 0.03 0.29 -0.75 4.49 4.00 1a3pA17 SER 25 HB2 -0.05 -0.04 -0.03 -0.04 3.95 3.80 1a3pA17 SER 25 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.84 1a3pA17 LEU 26 H -0.02 0.47 -0.32 -0.55 8.37 7.95 1a3pA17 LEU 26 HA -0.00 0.14 0.85 -0.75 4.35 4.59 1a3pA17 LEU 26 HB2 0.01 -0.03 -0.11 -0.04 1.64 1.46 1a3pA17 LEU 26 HB3 0.00 -0.02 0.05 -0.04 1.64 1.64 1a3pA17 LEU 26 HG -0.00 0.25 0.15 -0.04 1.64 1.99 1a3pA17 LEU 26 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 1a3pA17 LEU 26 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1a3pA17 ASP 27 H 0.02 0.38 -0.11 -0.55 8.40 8.14 1a3pA17 ASP 27 HA 0.04 0.19 0.72 -0.75 4.63 4.82 1a3pA17 ASP 27 HB2 0.05 -0.10 -0.07 -0.04 2.71 2.54 1a3pA17 ASP 27 HB3 0.06 -0.02 -0.05 -0.04 2.70 2.65 1a3pA17 SER 28 H 0.09 0.05 -0.12 -0.55 8.46 7.94 1a3pA17 SER 28 HA 0.23 0.20 0.65 -0.75 4.49 4.83 1a3pA17 SER 28 HB2 0.12 0.12 0.34 -0.04 3.95 4.49 1a3pA17 SER 28 HB3 0.10 0.14 -0.28 -0.04 3.93 3.85 1a3pA17 TYR 29 H 0.16 0.22 0.27 -0.55 8.29 8.39 1a3pA17 TYR 29 HA 0.02 -0.11 1.04 -0.75 4.56 4.76 1a3pA17 TYR 29 HB2 -0.55 0.02 0.12 -0.04 3.06 2.61 1a3pA17 TYR 29 HB3 -0.23 -0.02 0.22 -0.04 2.98 2.92 1a3pA17 TYR 29 HD2 -0.47 -0.05 -0.12 -0.04 7.15 6.48 1a3pA17 TYR 29 HE2 -1.18 0.00 -0.08 -0.04 6.85 5.55 1a3pA17 THR 30 H -0.74 0.64 0.45 -0.55 8.28 8.08 1a3pA17 THR 30 HA -0.51 0.17 0.59 -0.75 4.39 3.89 1a3pA17 THR 30 HB -0.02 -0.06 -0.63 -0.04 4.32 3.58 1a3pA17 THR 30 HG23 -0.04 0.01 -0.28 -0.04 1.22 0.87 1a3pA17 CYS 31 H 0.17 0.21 0.16 -0.55 8.50 8.49 1a3pA17 CYS 31 HA -0.05 0.32 0.53 -0.75 4.58 4.63 1a3pA17 CYS 31 HB2 0.34 0.26 -0.07 -0.04 2.97 3.45 1a3pA17 CYS 31 HB3 0.11 -0.18 -0.20 -0.04 2.97 2.66 1a3pA17 ASN 32 H -0.01 0.83 0.17 -0.55 8.53 8.97 1a3pA17 ASN 32 HA 0.01 0.04 0.67 -0.75 4.76 4.72 1a3pA17 ASN 32 HB2 -0.01 0.06 0.16 -0.04 2.88 3.05 1a3pA17 ASN 32 HB3 -0.00 0.00 0.26 -0.04 2.79 3.01 1a3pA17 ASN 32 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1a3pA17 ASN 32 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1a3pA17 CYS 33 H 0.04 0.16 -0.05 -0.55 8.50 8.10 1a3pA17 CYS 33 HA 0.08 0.07 -0.03 -0.75 4.58 3.95 1a3pA17 CYS 33 HB2 0.07 0.30 -0.05 -0.04 2.97 3.26 1a3pA17 CYS 33 HB3 0.17 -0.23 0.01 -0.04 2.97 2.89 1a3pA17 VAL 34 H 0.02 -0.07 0.19 -0.55 8.24 7.84 1a3pA17 VAL 34 HA -0.08 0.28 0.70 -0.75 4.13 4.28 1a3pA17 VAL 34 HB -0.18 0.14 0.12 -0.04 2.12 2.16 1a3pA17 VAL 34 HG13 -1.05 -0.02 0.02 -0.04 0.97 -0.11 1a3pA17 VAL 34 HG23 -0.21 0.02 0.07 -0.04 0.95 0.80 1a3pA17 ILE 35 H -0.11 0.24 0.17 -0.55 8.25 8.00 1a3pA17 ILE 35 HA -0.05 0.13 0.33 -0.75 4.18 3.84 1a3pA17 ILE 35 HB -0.05 0.05 0.13 -0.04 1.89 1.98 1a3pA17 ILE 35 HG12 -0.05 0.06 -0.17 -0.04 1.49 1.29 1a3pA17 ILE 35 HG13 -0.03 -0.02 0.12 -0.04 1.21 1.23 1a3pA17 ILE 35 HG23 -0.09 -0.00 0.02 -0.04 0.93 0.82 1a3pA17 ILE 35 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1a3pA17 GLY 36 H -0.26 -0.07 -0.88 -0.55 8.43 6.67 1a3pA17 GLY 36 HA2 -0.07 -0.01 0.57 -0.51 4.01 3.99 1a3pA17 GLY 36 HA3 -0.28 0.07 0.10 -0.51 4.01 3.39 1a3pA17 TYR 37 H -0.14 0.61 -0.10 -0.55 8.29 8.11 1a3pA17 TYR 37 HA -0.00 0.30 1.00 -0.75 4.56 5.11 1a3pA17 TYR 37 HB2 0.00 -0.20 0.14 -0.04 3.06 2.96 1a3pA17 TYR 37 HB3 -0.00 0.10 0.02 -0.04 2.98 3.06 1a3pA17 TYR 37 HD2 0.00 -0.06 -0.10 -0.04 7.15 6.96 1a3pA17 TYR 37 HE2 0.00 0.11 -0.16 -0.04 6.85 6.76 1a3pA17 SER 38 H 0.09 0.49 0.22 -0.55 8.46 8.71 1a3pA17 SER 38 HA 0.04 0.24 0.88 -0.75 4.49 4.90 1a3pA17 SER 38 HB2 0.03 0.10 -0.16 -0.04 3.95 3.88 1a3pA17 SER 38 HB3 0.02 0.05 0.07 -0.04 3.93 4.04 1a3pA17 GLY 39 H 0.02 0.22 0.16 -0.55 8.43 8.28 1a3pA17 GLY 39 HA2 0.00 0.12 0.40 -0.51 4.01 4.03 1a3pA17 GLY 39 HA3 -0.00 0.10 0.45 -0.51 4.01 4.04 1a3pA17 ASP 40 H 0.01 0.11 0.04 -0.55 8.40 8.02 1a3pA17 ASP 40 HA 0.05 0.18 0.43 -0.75 4.63 4.53 1a3pA17 ASP 40 HB2 -0.05 0.07 -0.19 -0.04 2.71 2.50 1a3pA17 ASP 40 HB3 -0.02 0.07 0.11 -0.04 2.70 2.82 1a3pA17 ARG 41 H -0.06 0.41 -0.14 -0.55 8.46 8.12 1a3pA17 ARG 41 HA -0.12 0.62 1.07 -0.75 4.34 5.15 1a3pA17 ARG 41 HB2 -0.17 0.05 0.11 -0.04 1.90 1.85 1a3pA17 ARG 41 HB3 -0.08 -0.13 -0.09 -0.04 1.80 1.46 1a3pA17 ARG 41 HG2 -0.26 0.29 -0.02 -0.04 1.67 1.64 1a3pA17 ARG 41 HG3 -0.13 0.00 -0.05 -0.04 1.67 1.45 1a3pA17 ARG 41 HD2 -0.04 -0.18 -0.37 -0.04 3.22 2.58 1a3pA17 ARG 41 HD3 -0.02 -0.12 -0.95 -0.04 3.22 2.09 1a3pA17 CYS 42 H -0.01 0.16 0.00 -0.55 8.50 8.11 1a3pA17 CYS 42 HA 0.07 0.17 0.17 -0.75 4.58 4.23 1a3pA17 CYS 42 HB2 -0.01 -0.09 0.50 -0.04 2.97 3.33 1a3pA17 CYS 42 HB3 0.16 -0.05 0.15 -0.04 2.97 3.19 1a3pA17 GLN 43 H -0.02 0.19 0.12 -0.55 8.47 8.21 1a3pA17 GLN 43 HA -0.05 0.18 0.48 -0.75 4.36 4.22 1a3pA17 GLN 43 HB2 -0.03 0.04 0.04 -0.04 2.15 2.16 1a3pA17 GLN 43 HB3 -0.04 0.08 0.01 -0.04 2.02 2.02 1a3pA17 GLN 43 HG2 -0.04 0.08 0.06 -0.04 2.40 2.45 1a3pA17 GLN 43 HG3 -0.05 -0.13 0.16 -0.04 2.39 2.33 1a3pA17 GLN 43 HE21 -0.02 0.17 0.44 -0.04 6.97 7.52 1a3pA17 GLN 43 HE22 -0.00 -0.15 -0.19 -0.04 7.69 7.31 1a3pA17 THR 44 H 0.01 0.04 -0.27 -0.55 8.28 7.51 1a3pA17 THR 44 HA 0.01 0.27 0.80 -0.75 4.39 4.71 1a3pA17 THR 44 HB 0.01 0.12 -0.05 -0.04 4.32 4.35 1a3pA17 THR 44 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 1a3pA17 ARG 45 H 0.01 0.33 -0.11 -0.55 8.46 8.14 1a3pA17 ARG 45 HA 0.31 0.03 0.90 -0.75 4.34 4.83 1a3pA17 ARG 45 HB2 0.01 0.06 0.21 -0.04 1.90 2.14 1a3pA17 ARG 45 HB3 0.08 0.00 0.11 -0.04 1.80 1.95 1a3pA17 ARG 45 HG2 -0.26 -0.03 -0.11 -0.04 1.67 1.23 1a3pA17 ARG 45 HG3 -0.10 0.06 -0.06 -0.04 1.67 1.53 1a3pA17 ARG 45 HD2 -0.63 -0.05 -0.02 -0.04 3.22 2.47 1a3pA17 ARG 45 HD3 -0.22 0.06 -0.02 -0.04 3.22 3.00 1a3pA17 ASP 46 H 0.13 0.32 0.19 -0.55 8.40 8.51 1a3pA17 ASP 46 HA 0.04 0.05 0.21 -0.75 4.63 4.17 1a3pA17 ASP 46 HB2 0.04 -0.03 -0.05 -0.04 2.71 2.64 1a3pA17 ASP 46 HB3 0.02 -0.03 -0.07 -0.04 2.70 2.59 1a3pA17 LEU 47 H 0.15 0.38 -0.66 -0.55 8.37 7.69 1a3pA17 LEU 47 HA 0.11 -0.06 0.21 -0.75 4.35 3.86 1a3pA17 LEU 47 HB2 0.06 0.12 -0.35 -0.04 1.64 1.42 1a3pA17 LEU 47 HB3 0.04 0.02 0.08 -0.04 1.64 1.73 1a3pA17 LEU 47 HG 0.12 -0.05 0.02 -0.04 1.64 1.70 1a3pA17 LEU 47 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 1a3pA17 LEU 47 HD23 0.05 -0.01 0.07 -0.04 0.89 0.95 1a3pA17 ARG 48 H 0.00 0.08 -0.59 -0.55 8.46 7.39 1a3pA17 ARG 48 HA -0.01 0.24 0.64 -0.75 4.34 4.45 1a3pA17 ARG 48 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 1a3pA17 ARG 48 HB3 -0.00 0.08 -0.07 -0.04 1.80 1.76 1a3pA17 ARG 48 HG2 0.00 0.06 -0.09 -0.04 1.67 1.60 1a3pA17 ARG 48 HG3 -0.02 0.19 0.04 -0.04 1.67 1.83 1a3pA17 ARG 48 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1a3pA17 ARG 48 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15