============================================================================= 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 -6.972 -12.676 0.455 -99.200 -91.000 TYR 9 0.840 -4.608 -9.133 -6.500 -99.200 -91.000 HIS 17 0.900 3.059 -10.239 0.276 -99.200 -91.000 TYR 24 0.840 -2.683 -11.315 -3.767 -99.200 -91.000 TYR 32 0.840 -4.503 -18.946 -18.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA20 PRO 4 HA 0.03 -0.09 0.21 -0.51 4.44 4.07 1a3pA20 PRO 4 HB2 0.03 -0.00 -0.08 -0.04 2.28 2.18 1a3pA20 PRO 4 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1a3pA20 PRO 4 HG2 0.03 0.05 0.07 -0.04 2.03 2.13 1a3pA20 PRO 4 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 1a3pA20 PRO 4 HD2 0.03 -0.01 0.05 -0.04 3.68 3.71 1a3pA20 PRO 4 HD3 0.02 -0.02 0.04 -0.04 3.65 3.65 1a3pA20 GLY 5 H 0.04 0.13 0.04 -0.55 8.43 8.09 1a3pA20 GLY 5 HA2 0.06 0.03 0.17 -0.51 4.01 3.75 1a3pA20 GLY 5 HA3 0.06 0.27 0.74 -0.51 4.01 4.56 1a3pA20 PRO 7 HA 0.08 -0.02 0.23 -0.51 4.44 4.22 1a3pA20 PRO 7 HB2 -0.09 0.06 -0.14 -0.04 2.28 2.07 1a3pA20 PRO 7 HB3 -0.29 -0.05 0.04 -0.04 2.02 1.68 1a3pA20 PRO 7 HG2 -0.02 0.09 -0.04 -0.04 2.03 2.01 1a3pA20 PRO 7 HG3 -0.07 -0.07 0.06 -0.04 2.03 1.90 1a3pA20 PRO 7 HD2 0.03 0.03 -0.61 -0.04 3.68 3.10 1a3pA20 PRO 7 HD3 0.05 -0.16 -0.07 -0.04 3.65 3.43 1a3pA20 SER 8 H 0.03 0.18 0.18 -0.55 8.46 8.30 1a3pA20 SER 8 HA -0.00 0.01 0.37 -0.75 4.49 4.11 1a3pA20 SER 8 HB2 0.03 0.03 0.20 -0.04 3.95 4.17 1a3pA20 SER 8 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1a3pA20 SER 9 H 0.02 0.24 -0.21 -0.55 8.46 7.97 1a3pA20 SER 9 HA -0.49 0.13 0.72 -0.75 4.49 4.09 1a3pA20 SER 9 HB2 -0.12 0.07 -0.10 -0.04 3.95 3.76 1a3pA20 SER 9 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.84 1a3pA20 TYR 10 H -0.97 0.12 0.14 -0.55 8.29 7.03 1a3pA20 TYR 10 HA 0.15 0.25 0.73 -0.75 4.56 4.94 1a3pA20 TYR 10 HB2 -0.11 -0.04 0.07 -0.04 3.06 2.93 1a3pA20 TYR 10 HB3 -0.74 0.07 -0.05 -0.04 2.98 2.21 1a3pA20 TYR 10 HD2 -0.24 0.09 -0.19 -0.04 7.15 6.77 1a3pA20 TYR 10 HE2 -0.12 0.04 -0.04 -0.04 6.85 6.68 1a3pA20 ASP 11 H -0.13 -0.00 -0.00 -0.55 8.40 7.72 1a3pA20 ASP 11 HA 0.04 0.01 0.43 -0.75 4.63 4.36 1a3pA20 ASP 11 HB2 -0.00 0.05 0.02 -0.04 2.71 2.74 1a3pA20 ASP 11 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 1a3pA20 GLY 12 H 0.08 0.09 0.21 -0.55 8.43 8.27 1a3pA20 GLY 12 HA2 0.08 0.05 0.37 -0.51 4.01 3.99 1a3pA20 GLY 12 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 1a3pA20 TYR 13 H 0.27 0.26 -0.39 -0.55 8.29 7.87 1a3pA20 TYR 13 HA 0.06 0.14 0.55 -0.75 4.56 4.56 1a3pA20 TYR 13 HB2 0.21 -0.05 -0.30 -0.04 3.06 2.87 1a3pA20 TYR 13 HB3 0.33 -0.00 -0.04 -0.04 2.98 3.23 1a3pA20 TYR 13 HD2 0.06 -0.01 -0.21 -0.04 7.15 6.95 1a3pA20 TYR 13 HE2 -0.24 -0.07 -0.02 -0.04 6.85 6.47 1a3pA20 CYS 14 H 0.19 0.07 -0.07 -0.55 8.50 8.15 1a3pA20 CYS 14 HA 0.08 0.16 0.81 -0.75 4.58 4.88 1a3pA20 CYS 14 HB2 0.14 0.09 -0.04 -0.04 2.97 3.11 1a3pA20 CYS 14 HB3 0.12 -0.22 -0.00 -0.04 2.97 2.83 1a3pA20 LEU 15 H 0.03 0.38 0.20 -0.55 8.37 8.43 1a3pA20 LEU 15 HA -0.00 0.22 0.80 -0.75 4.35 4.62 1a3pA20 LEU 15 HB2 -0.03 0.07 -0.26 -0.04 1.64 1.39 1a3pA20 LEU 15 HB3 -0.06 0.16 -0.14 -0.04 1.64 1.56 1a3pA20 LEU 15 HG -0.04 0.02 0.02 -0.04 1.64 1.61 1a3pA20 LEU 15 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1a3pA20 LEU 15 HD23 -0.07 0.03 0.03 -0.04 0.89 0.84 1a3pA20 ASN 16 H 0.05 -0.09 0.10 -0.55 8.53 8.04 1a3pA20 ASN 16 HA 0.05 0.29 0.73 -0.75 4.76 5.07 1a3pA20 ASN 16 HB2 0.00 -0.08 0.15 -0.04 2.88 2.91 1a3pA20 ASN 16 HB3 0.31 0.01 0.07 -0.04 2.79 3.14 1a3pA20 ASN 16 HD21 -0.18 0.04 0.01 -0.04 7.03 6.86 1a3pA20 ASN 16 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.68 1a3pA20 GLY 17 H 0.31 0.07 0.20 -0.55 8.43 8.46 1a3pA20 GLY 17 HA2 0.10 0.17 0.40 -0.51 4.01 4.16 1a3pA20 GLY 17 HA3 0.10 -0.22 0.44 -0.51 4.01 3.82 1a3pA20 GLY 18 H 0.11 -0.20 -0.56 -0.55 8.43 7.23 1a3pA20 GLY 18 HA2 0.10 -0.08 0.05 -0.51 4.01 3.57 1a3pA20 GLY 18 HA3 0.10 0.08 0.11 -0.51 4.01 3.79 1a3pA20 VAL 19 H 0.07 0.24 -0.25 -0.55 8.24 7.76 1a3pA20 VAL 19 HA 0.05 0.28 0.79 -0.75 4.13 4.50 1a3pA20 VAL 19 HB 0.04 0.22 0.23 -0.04 2.12 2.58 1a3pA20 VAL 19 HG13 0.03 -0.02 0.05 -0.04 0.97 1.00 1a3pA20 VAL 19 HG23 0.03 0.07 0.04 -0.04 0.95 1.05 1a3pA20 MET 21 H 0.17 0.43 0.26 -0.55 8.47 8.77 1a3pA20 MET 21 HA 0.07 -0.15 0.25 -0.75 4.52 3.93 1a3pA20 MET 21 HB2 0.05 0.00 -0.13 -0.04 2.15 2.03 1a3pA20 MET 21 HB3 0.05 -0.03 -0.30 -0.04 2.03 1.71 1a3pA20 MET 21 HG2 0.07 0.14 0.39 -0.04 2.63 3.20 1a3pA20 MET 21 HG3 0.07 -0.09 -0.03 -0.04 2.56 2.47 1a3pA20 MET 21 HE3 0.02 0.00 -0.10 -0.04 2.10 1.99 1a3pA20 HIS 22 H 0.14 0.12 0.14 -0.55 8.41 8.27 1a3pA20 HIS 22 HA 0.17 -0.07 0.68 -0.75 4.63 4.66 1a3pA20 HIS 22 HB2 -0.01 0.04 0.18 -0.04 3.26 3.43 1a3pA20 HIS 22 HB3 0.01 0.01 0.22 -0.04 3.20 3.39 1a3pA20 HIS 22 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.95 1a3pA20 HIS 22 HE1 0.04 0.06 -0.08 -0.04 7.75 7.73 1a3pA20 ILE 23 H 0.28 0.35 0.58 -0.55 8.25 8.90 1a3pA20 ILE 23 HA 0.02 0.15 0.68 -0.75 4.18 4.27 1a3pA20 ILE 23 HB 0.07 0.10 0.08 -0.04 1.89 2.10 1a3pA20 ILE 23 HG12 0.02 -0.01 0.02 -0.04 1.49 1.48 1a3pA20 ILE 23 HG13 0.02 -0.04 0.07 -0.04 1.21 1.22 1a3pA20 ILE 23 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 1a3pA20 ILE 23 HD13 0.03 0.03 -0.11 -0.04 0.88 0.80 1a3pA20 GLU 24 H -0.26 0.12 -0.52 -0.55 8.60 7.40 1a3pA20 GLU 24 HA 0.06 0.14 -0.13 -0.75 4.29 3.61 1a3pA20 GLU 24 HB2 -1.08 -0.04 -0.01 -0.04 2.09 0.92 1a3pA20 GLU 24 HB3 -0.24 0.03 -0.15 -0.04 1.99 1.59 1a3pA20 GLU 24 HG2 0.17 0.03 0.02 -0.04 2.34 2.52 1a3pA20 GLU 24 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1a3pA20 SER 25 H -0.12 0.03 -0.70 -0.55 8.46 7.13 1a3pA20 SER 25 HA -0.04 0.03 0.27 -0.75 4.49 3.99 1a3pA20 SER 25 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.85 1a3pA20 SER 25 HB3 -0.03 0.01 0.01 -0.04 3.93 3.88 1a3pA20 LEU 26 H -0.00 0.51 -0.30 -0.55 8.37 8.03 1a3pA20 LEU 26 HA 0.00 0.14 0.86 -0.75 4.35 4.60 1a3pA20 LEU 26 HB2 0.01 -0.03 -0.11 -0.04 1.64 1.47 1a3pA20 LEU 26 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1a3pA20 LEU 26 HG 0.01 0.16 0.12 -0.04 1.64 1.89 1a3pA20 LEU 26 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1a3pA20 LEU 26 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 1a3pA20 ASP 27 H 0.03 0.42 -0.06 -0.55 8.40 8.24 1a3pA20 ASP 27 HA 0.03 0.21 0.73 -0.75 4.63 4.85 1a3pA20 ASP 27 HB2 0.04 -0.10 -0.06 -0.04 2.71 2.55 1a3pA20 ASP 27 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.63 1a3pA20 SER 28 H 0.09 0.10 -0.14 -0.55 8.46 7.96 1a3pA20 SER 28 HA 0.28 0.17 0.59 -0.75 4.49 4.78 1a3pA20 SER 28 HB2 0.09 0.07 0.28 -0.04 3.95 4.35 1a3pA20 SER 28 HB3 0.08 0.14 -0.32 -0.04 3.93 3.79 1a3pA20 TYR 29 H 0.08 0.20 0.24 -0.55 8.29 8.25 1a3pA20 TYR 29 HA 0.07 -0.10 1.08 -0.75 4.56 4.85 1a3pA20 TYR 29 HB2 -0.37 -0.02 0.09 -0.04 3.06 2.72 1a3pA20 TYR 29 HB3 -0.25 0.00 0.21 -0.04 2.98 2.90 1a3pA20 TYR 29 HD2 -0.31 -0.02 -0.11 -0.04 7.15 6.67 1a3pA20 TYR 29 HE2 -0.69 0.06 -0.15 -0.04 6.85 6.03 1a3pA20 THR 30 H 0.12 0.48 0.22 -0.55 8.28 8.55 1a3pA20 THR 30 HA -0.36 0.19 0.69 -0.75 4.39 4.17 1a3pA20 THR 30 HB -0.02 -0.15 -0.44 -0.04 4.32 3.67 1a3pA20 THR 30 HG23 0.03 0.08 -0.11 -0.04 1.22 1.18 1a3pA20 CYS 31 H 0.02 0.33 0.17 -0.55 8.50 8.47 1a3pA20 CYS 31 HA 0.12 0.31 0.30 -0.75 4.58 4.55 1a3pA20 CYS 31 HB2 0.15 0.13 -0.11 -0.04 2.97 3.09 1a3pA20 CYS 31 HB3 0.10 -0.16 -0.25 -0.04 2.97 2.61 1a3pA20 ASN 32 H 0.07 0.50 0.14 -0.55 8.53 8.69 1a3pA20 ASN 32 HA 0.04 0.09 0.83 -0.75 4.76 4.97 1a3pA20 ASN 32 HB2 0.04 0.05 0.07 -0.04 2.88 2.99 1a3pA20 ASN 32 HB3 0.03 -0.03 0.20 -0.04 2.79 2.96 1a3pA20 ASN 32 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1a3pA20 ASN 32 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1a3pA20 CYS 33 H 0.04 0.18 -0.04 -0.55 8.50 8.13 1a3pA20 CYS 33 HA 0.07 -0.08 0.47 -0.75 4.58 4.29 1a3pA20 CYS 33 HB2 0.07 0.31 0.05 -0.04 2.97 3.36 1a3pA20 CYS 33 HB3 0.15 -0.18 0.13 -0.04 2.97 3.03 1a3pA20 VAL 34 H 0.03 -0.10 0.26 -0.55 8.24 7.88 1a3pA20 VAL 34 HA -0.07 0.23 0.54 -0.75 4.13 4.08 1a3pA20 VAL 34 HB -0.16 0.09 0.18 -0.04 2.12 2.19 1a3pA20 VAL 34 HG13 -0.92 -0.00 0.07 -0.04 0.97 0.07 1a3pA20 VAL 34 HG23 -0.21 0.04 0.06 -0.04 0.95 0.80 1a3pA20 ILE 35 H -0.10 0.21 0.18 -0.55 8.25 8.00 1a3pA20 ILE 35 HA -0.04 0.12 0.31 -0.75 4.18 3.81 1a3pA20 ILE 35 HB -0.04 0.05 0.14 -0.04 1.89 2.00 1a3pA20 ILE 35 HG12 -0.04 -0.07 -0.12 -0.04 1.49 1.22 1a3pA20 ILE 35 HG13 -0.03 0.02 0.12 -0.04 1.21 1.28 1a3pA20 ILE 35 HG23 -0.09 0.02 0.02 -0.04 0.93 0.84 1a3pA20 ILE 35 HD13 -0.02 0.02 0.02 -0.04 0.88 0.85 1a3pA20 GLY 36 H -0.26 -0.09 -0.91 -0.55 8.43 6.62 1a3pA20 GLY 36 HA2 -0.05 0.16 0.62 -0.51 4.01 4.24 1a3pA20 GLY 36 HA3 -0.27 0.14 0.07 -0.51 4.01 3.44 1a3pA20 TYR 37 H -0.17 0.34 -0.09 -0.55 8.29 7.81 1a3pA20 TYR 37 HA -0.00 0.24 0.94 -0.75 4.56 4.98 1a3pA20 TYR 37 HB2 0.01 -0.21 0.22 -0.04 3.06 3.04 1a3pA20 TYR 37 HB3 0.00 0.05 0.01 -0.04 2.98 2.99 1a3pA20 TYR 37 HD2 0.01 -0.12 -0.32 -0.04 7.15 6.68 1a3pA20 TYR 37 HE2 0.01 0.06 -0.11 -0.04 6.85 6.76 1a3pA20 SER 38 H 0.10 0.52 0.15 -0.55 8.46 8.69 1a3pA20 SER 38 HA 0.05 0.22 0.87 -0.75 4.49 4.88 1a3pA20 SER 38 HB2 0.03 0.19 -0.21 -0.04 3.95 3.92 1a3pA20 SER 38 HB3 0.03 0.09 0.11 -0.04 3.93 4.13 1a3pA20 GLY 39 H 0.02 0.31 0.16 -0.55 8.43 8.37 1a3pA20 GLY 39 HA2 0.00 0.15 0.40 -0.51 4.01 4.05 1a3pA20 GLY 39 HA3 -0.00 0.07 0.49 -0.51 4.01 4.05 1a3pA20 ASP 40 H 0.01 -0.07 -0.90 -0.55 8.40 6.89 1a3pA20 ASP 40 HA 0.01 0.07 0.28 -0.75 4.63 4.24 1a3pA20 ASP 40 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 1a3pA20 ASP 40 HB3 -0.03 0.10 0.29 -0.04 2.70 3.02 1a3pA20 ARG 41 H -0.01 0.03 -0.06 -0.55 8.46 7.86 1a3pA20 ARG 41 HA -0.01 0.23 0.79 -0.75 4.34 4.60 1a3pA20 ARG 41 HB2 -0.11 0.06 -0.24 -0.04 1.90 1.57 1a3pA20 ARG 41 HB3 -0.07 -0.06 -0.11 -0.04 1.80 1.51 1a3pA20 ARG 41 HG2 -0.17 0.17 0.25 -0.04 1.67 1.88 1a3pA20 ARG 41 HG3 -0.28 0.04 -0.02 -0.04 1.67 1.36 1a3pA20 ARG 41 HD2 -0.06 -0.17 -0.21 -0.04 3.22 2.74 1a3pA20 ARG 41 HD3 -0.05 -0.16 -0.44 -0.04 3.22 2.52 1a3pA20 CYS 42 H 0.03 0.20 0.12 -0.55 8.50 8.31 1a3pA20 CYS 42 HA 0.11 0.04 0.08 -0.75 4.58 4.05 1a3pA20 CYS 42 HB2 0.04 0.08 0.38 -0.04 2.97 3.43 1a3pA20 CYS 42 HB3 0.23 -0.07 0.21 -0.04 2.97 3.29 1a3pA20 GLN 43 H -0.01 0.10 -0.07 -0.55 8.47 7.94 1a3pA20 GLN 43 HA -0.06 0.22 0.47 -0.75 4.36 4.25 1a3pA20 GLN 43 HB2 -0.04 0.08 -0.00 -0.04 2.15 2.15 1a3pA20 GLN 43 HB3 -0.05 0.06 -0.11 -0.04 2.02 1.88 1a3pA20 GLN 43 HG2 -0.02 -0.16 0.04 -0.04 2.40 2.23 1a3pA20 GLN 43 HG3 -0.03 0.08 -0.11 -0.04 2.39 2.29 1a3pA20 GLN 43 HE21 -0.08 0.09 -0.13 -0.04 6.97 6.82 1a3pA20 GLN 43 HE22 -0.07 0.06 -0.07 -0.04 7.69 7.58 1a3pA20 THR 44 H 0.00 0.03 -0.25 -0.55 8.28 7.52 1a3pA20 THR 44 HA -0.01 0.28 0.77 -0.75 4.39 4.66 1a3pA20 THR 44 HB -0.00 0.05 -0.11 -0.04 4.32 4.22 1a3pA20 THR 44 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 1a3pA20 ARG 45 H -0.07 0.39 -0.27 -0.55 8.46 7.96 1a3pA20 ARG 45 HA 0.13 -0.05 0.53 -0.75 4.34 4.20 1a3pA20 ARG 45 HB2 -0.17 0.04 0.20 -0.04 1.90 1.93 1a3pA20 ARG 45 HB3 -0.78 -0.01 0.04 -0.04 1.80 1.00 1a3pA20 ARG 45 HG2 -0.48 0.05 -0.09 -0.04 1.67 1.10 1a3pA20 ARG 45 HG3 -0.18 0.05 -0.17 -0.04 1.67 1.33 1a3pA20 ARG 45 HD2 -0.44 -0.03 -0.00 -0.04 3.22 2.70 1a3pA20 ARG 45 HD3 -0.23 0.08 -0.01 -0.04 3.22 3.02 1a3pA20 ASP 46 H 0.21 0.48 0.54 -0.55 8.40 9.09 1a3pA20 ASP 46 HA 0.06 0.10 0.50 -0.75 4.63 4.54 1a3pA20 ASP 46 HB2 0.05 -0.08 0.08 -0.04 2.71 2.73 1a3pA20 ASP 46 HB3 0.07 0.11 0.24 -0.04 2.70 3.08 1a3pA20 LEU 47 H 0.18 0.43 -1.07 -0.55 8.37 7.36 1a3pA20 LEU 47 HA 0.32 -0.04 0.12 -0.75 4.35 4.00 1a3pA20 LEU 47 HB2 0.06 0.02 -0.09 -0.04 1.64 1.60 1a3pA20 LEU 47 HB3 0.08 -0.00 0.15 -0.04 1.64 1.82 1a3pA20 LEU 47 HG 0.06 0.19 0.07 -0.04 1.64 1.92 1a3pA20 LEU 47 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1a3pA20 LEU 47 HD23 0.08 -0.02 0.02 -0.04 0.89 0.92 1a3pA20 ARG 48 H 0.03 0.24 -0.22 -0.55 8.46 7.96 1a3pA20 ARG 48 HA -0.01 0.22 0.74 -0.75 4.34 4.53 1a3pA20 ARG 48 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 1a3pA20 ARG 48 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 1a3pA20 ARG 48 HG2 0.02 0.08 0.12 -0.04 1.67 1.85 1a3pA20 ARG 48 HG3 0.00 -0.02 0.21 -0.04 1.67 1.82 1a3pA20 ARG 48 HD2 -0.00 0.08 0.09 -0.04 3.22 3.35 1a3pA20 ARG 48 HD3 -0.01 -0.07 0.03 -0.04 3.22 3.13