============================================================================= 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 -7.080 -12.555 0.714 -99.200 -91.000 TYR 9 0.840 -4.607 -9.257 -6.545 -99.200 -91.000 HIS 17 0.900 3.195 -10.509 0.015 -99.200 -91.000 TYR 24 0.840 -2.713 -11.182 -3.614 -99.200 -91.000 TYR 32 0.840 -4.401 -19.079 -19.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3pA11 PRO 4 HA 0.03 -0.05 0.13 -0.51 4.44 4.03 1a3pA11 PRO 4 HB2 0.03 0.03 0.15 -0.04 2.28 2.44 1a3pA11 PRO 4 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1a3pA11 PRO 4 HG2 0.03 -0.00 -0.04 -0.04 2.03 1.98 1a3pA11 PRO 4 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1a3pA11 PRO 4 HD2 0.02 -0.01 -0.02 -0.04 3.68 3.63 1a3pA11 PRO 4 HD3 0.02 -0.02 0.02 -0.04 3.65 3.63 1a3pA11 GLY 5 H 0.04 0.20 0.04 -0.55 8.43 8.16 1a3pA11 GLY 5 HA2 0.06 0.03 0.19 -0.51 4.01 3.78 1a3pA11 GLY 5 HA3 0.06 0.22 0.65 -0.51 4.01 4.43 1a3pA11 PRO 7 HA 0.01 -0.01 0.18 -0.51 4.44 4.11 1a3pA11 PRO 7 HB2 -0.11 0.05 0.11 -0.04 2.28 2.28 1a3pA11 PRO 7 HB3 -0.23 -0.09 0.11 -0.04 2.02 1.77 1a3pA11 PRO 7 HG2 0.02 0.08 -0.11 -0.04 2.03 1.98 1a3pA11 PRO 7 HG3 0.05 0.00 0.03 -0.04 2.03 2.07 1a3pA11 PRO 7 HD2 0.05 0.12 -1.05 -0.04 3.68 2.76 1a3pA11 PRO 7 HD3 0.06 -0.17 0.23 -0.04 3.65 3.73 1a3pA11 SER 8 H 0.04 0.23 0.29 -0.55 8.46 8.48 1a3pA11 SER 8 HA -0.00 0.17 0.78 -0.75 4.49 4.68 1a3pA11 SER 8 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1a3pA11 SER 8 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 1a3pA11 SER 9 H 0.03 0.14 0.03 -0.55 8.46 8.10 1a3pA11 SER 9 HA -0.34 0.07 0.59 -0.75 4.49 4.06 1a3pA11 SER 9 HB2 0.02 0.00 0.00 -0.04 3.95 3.93 1a3pA11 SER 9 HB3 -0.05 -0.02 -0.00 -0.04 3.93 3.82 1a3pA11 TYR 10 H -0.91 0.13 0.08 -0.55 8.29 7.04 1a3pA11 TYR 10 HA 0.12 0.27 0.79 -0.75 4.56 4.99 1a3pA11 TYR 10 HB2 -0.19 -0.01 0.06 -0.04 3.06 2.88 1a3pA11 TYR 10 HB3 -0.87 0.04 -0.10 -0.04 2.98 2.01 1a3pA11 TYR 10 HD2 -0.23 -0.01 -0.26 -0.04 7.15 6.61 1a3pA11 TYR 10 HE2 -0.11 0.04 -0.09 -0.04 6.85 6.65 1a3pA11 ASP 11 H -0.13 0.02 0.01 -0.55 8.40 7.75 1a3pA11 ASP 11 HA 0.09 0.07 0.50 -0.75 4.63 4.52 1a3pA11 ASP 11 HB2 -0.09 -0.02 0.11 -0.04 2.71 2.67 1a3pA11 ASP 11 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 1a3pA11 GLY 12 H 0.09 0.12 0.18 -0.55 8.43 8.27 1a3pA11 GLY 12 HA2 0.07 0.06 0.35 -0.51 4.01 3.98 1a3pA11 GLY 12 HA3 0.05 0.04 0.35 -0.51 4.01 3.94 1a3pA11 TYR 13 H 0.26 0.15 -0.53 -0.55 8.29 7.61 1a3pA11 TYR 13 HA 0.06 0.15 0.57 -0.75 4.56 4.58 1a3pA11 TYR 13 HB2 0.22 -0.05 -0.32 -0.04 3.06 2.87 1a3pA11 TYR 13 HB3 0.30 0.01 -0.07 -0.04 2.98 3.18 1a3pA11 TYR 13 HD2 0.06 0.00 -0.18 -0.04 7.15 6.99 1a3pA11 TYR 13 HE2 -0.26 -0.08 -0.01 -0.04 6.85 6.46 1a3pA11 CYS 14 H 0.16 0.06 -0.09 -0.55 8.50 8.08 1a3pA11 CYS 14 HA 0.04 0.16 0.81 -0.75 4.58 4.83 1a3pA11 CYS 14 HB2 0.12 0.07 -0.04 -0.04 2.97 3.08 1a3pA11 CYS 14 HB3 0.10 -0.22 0.02 -0.04 2.97 2.83 1a3pA11 LEU 15 H 0.02 0.35 0.23 -0.55 8.37 8.42 1a3pA11 LEU 15 HA -0.00 0.22 0.84 -0.75 4.35 4.65 1a3pA11 LEU 15 HB2 -0.03 0.05 -0.30 -0.04 1.64 1.32 1a3pA11 LEU 15 HB3 -0.05 0.15 -0.12 -0.04 1.64 1.59 1a3pA11 LEU 15 HG -0.03 0.03 0.00 -0.04 1.64 1.60 1a3pA11 LEU 15 HD13 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1a3pA11 LEU 15 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 1a3pA11 ASN 16 H 0.04 -0.08 0.16 -0.55 8.53 8.10 1a3pA11 ASN 16 HA 0.04 0.30 0.80 -0.75 4.76 5.15 1a3pA11 ASN 16 HB2 0.04 -0.12 0.17 -0.04 2.88 2.93 1a3pA11 ASN 16 HB3 0.22 0.01 0.03 -0.04 2.79 3.02 1a3pA11 ASN 16 HD21 -0.19 0.04 0.00 -0.04 7.03 6.84 1a3pA11 ASN 16 HD22 -0.08 -0.05 0.01 -0.04 7.74 7.58 1a3pA11 GLY 17 H 0.27 0.07 0.21 -0.55 8.43 8.44 1a3pA11 GLY 17 HA2 0.10 0.19 0.47 -0.51 4.01 4.26 1a3pA11 GLY 17 HA3 0.09 -0.24 0.45 -0.51 4.01 3.80 1a3pA11 GLY 18 H 0.10 -0.21 -0.48 -0.55 8.43 7.29 1a3pA11 GLY 18 HA2 0.09 -0.07 0.06 -0.51 4.01 3.59 1a3pA11 GLY 18 HA3 0.09 0.06 0.13 -0.51 4.01 3.78 1a3pA11 VAL 19 H 0.07 0.43 -0.15 -0.55 8.24 8.03 1a3pA11 VAL 19 HA 0.05 0.26 0.77 -0.75 4.13 4.46 1a3pA11 VAL 19 HB 0.04 0.25 0.26 -0.04 2.12 2.63 1a3pA11 VAL 19 HG13 0.03 -0.02 0.04 -0.04 0.97 0.99 1a3pA11 VAL 19 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 1a3pA11 MET 21 H 0.19 0.69 0.31 -0.55 8.47 9.12 1a3pA11 MET 21 HA 0.07 -0.10 0.19 -0.75 4.52 3.93 1a3pA11 MET 21 HB2 0.06 -0.04 -0.06 -0.04 2.15 2.08 1a3pA11 MET 21 HB3 0.06 -0.01 -0.38 -0.04 2.03 1.66 1a3pA11 MET 21 HG2 0.08 0.10 0.28 -0.04 2.63 3.05 1a3pA11 MET 21 HG3 0.09 -0.10 -0.36 -0.04 2.56 2.15 1a3pA11 MET 21 HE3 0.03 0.01 -0.09 -0.04 2.10 2.01 1a3pA11 HIS 22 H 0.14 0.16 0.15 -0.55 8.41 8.32 1a3pA11 HIS 22 HA 0.16 0.04 1.10 -0.75 4.63 5.18 1a3pA11 HIS 22 HB2 0.01 0.05 0.08 -0.04 3.26 3.36 1a3pA11 HIS 22 HB3 0.02 0.01 0.19 -0.04 3.20 3.38 1a3pA11 HIS 22 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.96 1a3pA11 HIS 22 HE1 0.05 0.01 -0.14 -0.04 7.75 7.63 1a3pA11 ILE 23 H 0.34 0.46 0.47 -0.55 8.25 8.98 1a3pA11 ILE 23 HA 0.03 0.21 0.82 -0.75 4.18 4.49 1a3pA11 ILE 23 HB 0.08 0.00 -0.05 -0.04 1.89 1.89 1a3pA11 ILE 23 HG12 0.03 0.02 -0.02 -0.04 1.49 1.48 1a3pA11 ILE 23 HG13 0.02 -0.03 0.07 -0.04 1.21 1.23 1a3pA11 ILE 23 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 1a3pA11 ILE 23 HD13 0.04 0.01 -0.20 -0.04 0.88 0.69 1a3pA11 GLU 24 H -0.22 0.10 -0.30 -0.55 8.60 7.62 1a3pA11 GLU 24 HA 0.05 0.13 -0.06 -0.75 4.29 3.66 1a3pA11 GLU 24 HB2 -1.07 -0.04 0.00 -0.04 2.09 0.95 1a3pA11 GLU 24 HB3 -0.23 0.04 -0.12 -0.04 1.99 1.64 1a3pA11 GLU 24 HG2 0.19 -0.04 -0.00 -0.04 2.34 2.45 1a3pA11 GLU 24 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.21 1a3pA11 SER 25 H -0.12 0.03 -0.51 -0.55 8.46 7.30 1a3pA11 SER 25 HA -0.04 0.03 0.29 -0.75 4.49 4.02 1a3pA11 SER 25 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.83 1a3pA11 SER 25 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.86 1a3pA11 LEU 26 H -0.01 0.49 -0.30 -0.55 8.37 8.01 1a3pA11 LEU 26 HA 0.00 0.15 0.87 -0.75 4.35 4.62 1a3pA11 LEU 26 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 1a3pA11 LEU 26 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 1a3pA11 LEU 26 HG 0.01 0.20 0.13 -0.04 1.64 1.95 1a3pA11 LEU 26 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1a3pA11 LEU 26 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 1a3pA11 ASP 27 H 0.03 0.33 -0.10 -0.55 8.40 8.11 1a3pA11 ASP 27 HA 0.03 0.20 0.73 -0.75 4.63 4.84 1a3pA11 ASP 27 HB2 0.04 -0.12 -0.06 -0.04 2.71 2.53 1a3pA11 ASP 27 HB3 0.04 -0.01 -0.05 -0.04 2.70 2.65 1a3pA11 SER 28 H 0.09 0.09 -0.12 -0.55 8.46 7.97 1a3pA11 SER 28 HA 0.26 0.14 0.53 -0.75 4.49 4.67 1a3pA11 SER 28 HB2 0.10 0.06 0.23 -0.04 3.95 4.29 1a3pA11 SER 28 HB3 0.08 0.28 -0.28 -0.04 3.93 3.97 1a3pA11 TYR 29 H 0.08 0.19 0.27 -0.55 8.29 8.28 1a3pA11 TYR 29 HA 0.02 -0.11 1.04 -0.75 4.56 4.76 1a3pA11 TYR 29 HB2 -0.46 0.00 0.13 -0.04 3.06 2.69 1a3pA11 TYR 29 HB3 -0.26 -0.02 0.24 -0.04 2.98 2.91 1a3pA11 TYR 29 HD2 -0.29 0.05 0.05 -0.04 7.15 6.91 1a3pA11 TYR 29 HE2 -0.64 0.10 -0.04 -0.04 6.85 6.23 1a3pA11 THR 30 H 0.11 0.56 0.43 -0.55 8.28 8.83 1a3pA11 THR 30 HA -0.27 0.19 0.72 -0.75 4.39 4.28 1a3pA11 THR 30 HB -0.01 -0.11 -0.43 -0.04 4.32 3.73 1a3pA11 THR 30 HG23 0.04 0.05 -0.20 -0.04 1.22 1.07 1a3pA11 CYS 31 H 0.04 0.31 0.18 -0.55 8.50 8.48 1a3pA11 CYS 31 HA 0.13 0.32 0.43 -0.75 4.58 4.71 1a3pA11 CYS 31 HB2 0.16 0.15 -0.12 -0.04 2.97 3.11 1a3pA11 CYS 31 HB3 0.09 -0.17 -0.26 -0.04 2.97 2.58 1a3pA11 ASN 32 H 0.07 0.55 0.12 -0.55 8.53 8.73 1a3pA11 ASN 32 HA 0.04 0.10 0.81 -0.75 4.76 4.95 1a3pA11 ASN 32 HB2 0.04 0.12 0.12 -0.04 2.88 3.13 1a3pA11 ASN 32 HB3 0.03 -0.03 0.15 -0.04 2.79 2.90 1a3pA11 ASN 32 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1a3pA11 ASN 32 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1a3pA11 CYS 33 H 0.04 0.18 -0.04 -0.55 8.50 8.13 1a3pA11 CYS 33 HA 0.06 -0.04 0.51 -0.75 4.58 4.36 1a3pA11 CYS 33 HB2 0.06 0.28 0.02 -0.04 2.97 3.29 1a3pA11 CYS 33 HB3 0.14 -0.18 0.10 -0.04 2.97 2.98 1a3pA11 VAL 34 H 0.01 -0.10 0.25 -0.55 8.24 7.85 1a3pA11 VAL 34 HA -0.07 0.22 0.49 -0.75 4.13 4.01 1a3pA11 VAL 34 HB -0.18 0.10 0.19 -0.04 2.12 2.20 1a3pA11 VAL 34 HG13 -0.95 -0.01 0.08 -0.04 0.97 0.04 1a3pA11 VAL 34 HG23 -0.22 0.02 0.09 -0.04 0.95 0.80 1a3pA11 ILE 35 H -0.10 0.18 0.19 -0.55 8.25 7.97 1a3pA11 ILE 35 HA -0.04 0.12 0.33 -0.75 4.18 3.84 1a3pA11 ILE 35 HB -0.04 0.04 0.14 -0.04 1.89 1.99 1a3pA11 ILE 35 HG12 -0.05 0.00 -0.17 -0.04 1.49 1.23 1a3pA11 ILE 35 HG13 -0.03 0.03 0.11 -0.04 1.21 1.27 1a3pA11 ILE 35 HG23 -0.09 -0.01 0.05 -0.04 0.93 0.85 1a3pA11 ILE 35 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 1a3pA11 GLY 36 H -0.25 -0.18 -0.87 -0.55 8.43 6.58 1a3pA11 GLY 36 HA2 -0.05 0.30 0.70 -0.51 4.01 4.45 1a3pA11 GLY 36 HA3 -0.24 -0.10 0.15 -0.51 4.01 3.31 1a3pA11 TYR 37 H -0.18 0.29 -0.09 -0.55 8.29 7.76 1a3pA11 TYR 37 HA -0.00 0.24 1.05 -0.75 4.56 5.10 1a3pA11 TYR 37 HB2 0.00 -0.22 0.19 -0.04 3.06 2.99 1a3pA11 TYR 37 HB3 -0.00 0.04 0.02 -0.04 2.98 2.99 1a3pA11 TYR 37 HD2 0.00 -0.04 -0.34 -0.04 7.15 6.74 1a3pA11 TYR 37 HE2 0.00 0.05 -0.14 -0.04 6.85 6.73 1a3pA11 SER 38 H 0.09 0.60 0.19 -0.55 8.46 8.80 1a3pA11 SER 38 HA 0.05 0.17 0.76 -0.75 4.49 4.71 1a3pA11 SER 38 HB2 0.03 0.23 -0.31 -0.04 3.95 3.85 1a3pA11 SER 38 HB3 0.03 0.09 0.05 -0.04 3.93 4.06 1a3pA11 GLY 39 H 0.01 0.32 0.10 -0.55 8.43 8.31 1a3pA11 GLY 39 HA2 0.00 0.15 0.43 -0.51 4.01 4.07 1a3pA11 GLY 39 HA3 -0.00 0.07 0.58 -0.51 4.01 4.15 1a3pA11 ASP 40 H 0.00 0.02 -0.98 -0.55 8.40 6.90 1a3pA11 ASP 40 HA 0.00 0.08 0.26 -0.75 4.63 4.22 1a3pA11 ASP 40 HB2 -0.03 0.11 -0.02 -0.04 2.71 2.73 1a3pA11 ASP 40 HB3 -0.04 0.00 0.10 -0.04 2.70 2.72 1a3pA11 ARG 41 H -0.02 -0.07 0.19 -0.55 8.46 8.01 1a3pA11 ARG 41 HA -0.04 0.26 0.81 -0.75 4.34 4.62 1a3pA11 ARG 41 HB2 -0.13 0.03 -0.28 -0.04 1.90 1.48 1a3pA11 ARG 41 HB3 -0.08 -0.06 -0.10 -0.04 1.80 1.52 1a3pA11 ARG 41 HG2 -0.25 0.22 0.25 -0.04 1.67 1.86 1a3pA11 ARG 41 HG3 -0.32 0.03 -0.05 -0.04 1.67 1.30 1a3pA11 ARG 41 HD2 -0.07 -0.18 -0.24 -0.04 3.22 2.69 1a3pA11 ARG 41 HD3 -0.09 -0.14 -0.52 -0.04 3.22 2.43 1a3pA11 CYS 42 H 0.02 0.16 0.23 -0.55 8.50 8.36 1a3pA11 CYS 42 HA 0.09 0.06 0.15 -0.75 4.58 4.13 1a3pA11 CYS 42 HB2 0.03 0.08 0.41 -0.04 2.97 3.46 1a3pA11 CYS 42 HB3 0.22 -0.04 0.20 -0.04 2.97 3.30 1a3pA11 GLN 43 H -0.01 0.07 0.03 -0.55 8.47 8.01 1a3pA11 GLN 43 HA -0.05 0.22 0.47 -0.75 4.36 4.24 1a3pA11 GLN 43 HB2 -0.04 0.09 0.01 -0.04 2.15 2.17 1a3pA11 GLN 43 HB3 -0.05 0.05 -0.08 -0.04 2.02 1.89 1a3pA11 GLN 43 HG2 -0.02 -0.13 0.07 -0.04 2.40 2.29 1a3pA11 GLN 43 HG3 -0.03 0.09 -0.10 -0.04 2.39 2.31 1a3pA11 GLN 43 HE21 -0.09 0.08 -0.16 -0.04 6.97 6.77 1a3pA11 GLN 43 HE22 -0.07 0.09 -0.08 -0.04 7.69 7.59 1a3pA11 THR 44 H 0.00 -0.02 -0.22 -0.55 8.28 7.49 1a3pA11 THR 44 HA -0.01 0.26 0.74 -0.75 4.39 4.62 1a3pA11 THR 44 HB -0.00 0.03 -0.12 -0.04 4.32 4.19 1a3pA11 THR 44 HG23 0.03 0.00 -0.08 -0.04 1.22 1.12 1a3pA11 ARG 45 H -0.06 0.35 -0.20 -0.55 8.46 8.00 1a3pA11 ARG 45 HA 0.15 -0.05 0.65 -0.75 4.34 4.34 1a3pA11 ARG 45 HB2 -0.19 0.03 0.19 -0.04 1.90 1.89 1a3pA11 ARG 45 HB3 -0.82 -0.02 0.00 -0.04 1.80 0.92 1a3pA11 ARG 45 HG2 -0.41 0.01 -0.11 -0.04 1.67 1.12 1a3pA11 ARG 45 HG3 -0.17 0.01 -0.19 -0.04 1.67 1.28 1a3pA11 ARG 45 HD2 -0.45 -0.03 -0.01 -0.04 3.22 2.68 1a3pA11 ARG 45 HD3 -0.21 0.09 -0.02 -0.04 3.22 3.04 1a3pA11 ASP 46 H 0.22 0.44 0.42 -0.55 8.40 8.93 1a3pA11 ASP 46 HA 0.06 0.08 0.58 -0.75 4.63 4.60 1a3pA11 ASP 46 HB2 0.05 -0.11 0.04 -0.04 2.71 2.65 1a3pA11 ASP 46 HB3 0.07 0.13 0.21 -0.04 2.70 3.07 1a3pA11 LEU 47 H 0.11 0.60 -0.31 -0.55 8.37 8.22 1a3pA11 LEU 47 HA 0.31 -0.12 0.19 -0.75 4.35 3.98 1a3pA11 LEU 47 HB2 0.06 0.07 0.12 -0.04 1.64 1.84 1a3pA11 LEU 47 HB3 0.07 0.02 -0.05 -0.04 1.64 1.64 1a3pA11 LEU 47 HG 0.19 -0.05 -0.01 -0.04 1.64 1.72 1a3pA11 LEU 47 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.78 1a3pA11 LEU 47 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1a3pA11 ARG 48 H 0.05 -0.02 0.10 -0.55 8.46 8.03 1a3pA11 ARG 48 HA 0.02 0.24 0.67 -0.75 4.34 4.52 1a3pA11 ARG 48 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.88 1a3pA11 ARG 48 HB3 0.01 0.15 -0.09 -0.04 1.80 1.83 1a3pA11 ARG 48 HG2 -0.03 -0.05 0.08 -0.04 1.67 1.62 1a3pA11 ARG 48 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.54 1a3pA11 ARG 48 HD2 -0.01 0.13 -0.01 -0.04 3.22 3.29 1a3pA11 ARG 48 HD3 -0.06 -0.12 -0.49 -0.04 3.22 2.51