============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 4 1.000 -3.731 -2.925 4.773 -99.200 -91.000 HIS 11 0.900 -10.048 0.222 -1.808 -99.200 -91.000 TRP 25 1.040 0.286 1.471 -0.627 -99.200 -91.000 TRP6 25 1.020 -0.614 2.326 1.415 -99.200 -91.000 HIS 32 0.900 10.680 2.144 0.926 -99.200 -91.000 PHE 34 1.000 1.422 -0.758 3.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a51A1 LEU 1 HA -0.06 -0.07 0.18 -0.75 4.35 3.64 2a51A1 LEU 1 HB2 -0.02 0.02 0.02 -0.04 1.64 1.61 2a51A1 LEU 1 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.64 2a51A1 LEU 1 HG -0.11 -0.14 -0.32 -0.04 1.64 1.02 2a51A1 LEU 1 HD13 -0.07 -0.01 -0.25 -0.04 0.93 0.56 2a51A1 LEU 1 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.72 2a51A1 THR 2 H -0.33 0.18 0.15 -0.55 8.28 7.73 2a51A1 THR 2 HA -0.45 -0.02 0.62 -0.75 4.39 3.79 2a51A1 THR 2 HB -0.18 0.11 -0.13 -0.04 4.32 4.07 2a51A1 THR 2 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 2a51A1 CYS 3 H -0.79 0.58 0.08 -0.55 8.50 7.82 2a51A1 CYS 3 HA -0.68 -0.19 0.42 -0.75 4.58 3.38 2a51A1 CYS 3 HB2 -1.19 0.19 -0.12 -0.04 2.97 1.82 2a51A1 CYS 3 HB3 -0.75 -0.16 0.18 -0.04 2.97 2.20 2a51A1 PHE 4 H -0.44 -0.02 0.26 -0.55 8.34 7.59 2a51A1 PHE 4 HA 0.12 0.17 0.47 -0.75 4.62 4.63 2a51A1 PHE 4 HB2 0.15 -0.04 0.19 -0.04 3.15 3.40 2a51A1 PHE 4 HB3 0.42 0.06 0.20 -0.04 3.06 3.70 2a51A1 PHE 4 HD2 -0.03 -0.05 0.00 -0.04 7.28 7.16 2a51A1 PHE 4 HE2 0.08 -0.01 0.02 -0.04 7.38 7.43 2a51A1 PHE 4 HZ 0.06 0.01 0.06 -0.04 7.32 7.40 2a51A1 ASN 5 H -0.22 -0.03 -0.77 -0.55 8.53 6.97 2a51A1 ASN 5 HA 0.20 0.19 0.79 -0.75 4.76 5.18 2a51A1 ASN 5 HB2 0.10 0.08 -0.15 -0.04 2.88 2.87 2a51A1 ASN 5 HB3 -0.00 -0.16 -0.01 -0.04 2.79 2.58 2a51A1 ASN 5 HD21 -0.00 -0.30 -0.25 -0.04 7.03 6.43 2a51A1 ASN 5 HD22 0.02 0.23 -0.92 -0.04 7.74 7.03 2a51A1 CYS 6 H -0.16 0.04 0.03 -0.55 8.50 7.85 2a51A1 CYS 6 HA -0.06 0.22 0.54 -0.75 4.58 4.53 2a51A1 CYS 6 HB2 -0.06 0.09 0.05 -0.04 2.97 3.01 2a51A1 CYS 6 HB3 -0.04 0.09 -0.03 -0.04 2.97 2.95 2a51A1 GLY 7 H -0.82 -0.08 -0.09 -0.55 8.43 6.89 2a51A1 GLY 7 HA2 -2.73 0.17 0.25 -0.51 4.01 1.19 2a51A1 GLY 7 HA3 -1.10 0.10 0.43 -0.51 4.01 2.93 2a51A1 LYS 8 H -0.56 -0.09 -0.07 -0.55 8.42 7.15 2a51A1 LYS 8 HA -0.26 0.24 0.76 -0.75 4.32 4.31 2a51A1 LYS 8 HB2 -0.13 -0.16 0.04 -0.04 1.87 1.59 2a51A1 LYS 8 HB3 -0.08 0.16 -0.00 -0.04 1.79 1.82 2a51A1 LYS 8 HG2 -0.09 0.08 -0.04 -0.04 1.46 1.36 2a51A1 LYS 8 HG3 -0.14 0.00 -0.23 -0.04 1.46 1.05 2a51A1 LYS 8 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.60 2a51A1 LYS 8 HD3 -0.00 -0.08 -0.05 -0.04 1.68 1.51 2a51A1 LYS 8 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2a51A1 LYS 8 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 2a51A1 PRO 9 HA -0.32 0.05 0.67 -0.51 4.44 4.33 2a51A1 PRO 9 HB2 -0.10 0.05 0.14 -0.04 2.28 2.33 2a51A1 PRO 9 HB3 -0.13 0.05 0.16 -0.04 2.02 2.05 2a51A1 PRO 9 HG2 -0.08 0.02 0.02 -0.04 2.03 1.94 2a51A1 PRO 9 HG3 -0.07 0.06 0.09 -0.04 2.03 2.06 2a51A1 PRO 9 HD2 -0.13 0.07 0.24 -0.04 3.68 3.82 2a51A1 PRO 9 HD3 -0.17 0.24 0.24 -0.04 3.65 3.92 2a51A1 GLY 10 H -0.15 0.51 0.22 -0.55 8.43 8.47 2a51A1 GLY 10 HA2 -0.05 0.04 0.33 -0.51 4.01 3.82 2a51A1 GLY 10 HA3 -0.02 0.10 0.46 -0.51 4.01 4.04 2a51A1 HIS 11 H -0.29 0.18 -0.33 -0.55 8.41 7.43 2a51A1 HIS 11 HA -0.10 0.13 0.31 -0.75 4.63 4.21 2a51A1 HIS 11 HB2 -0.10 -0.14 0.12 -0.04 3.26 3.10 2a51A1 HIS 11 HB3 -0.09 0.19 -0.07 -0.04 3.20 3.19 2a51A1 HIS 11 HD2 -0.14 0.09 -0.18 -0.04 6.97 6.69 2a51A1 HIS 11 HE1 -0.15 0.01 -0.10 -0.04 7.75 7.47 2a51A1 THR 12 H 0.07 0.24 0.11 -0.55 8.28 8.15 2a51A1 THR 12 HA -0.42 0.23 0.64 -0.75 4.39 4.08 2a51A1 THR 12 HB -0.01 -0.04 0.04 -0.04 4.32 4.27 2a51A1 THR 12 HG23 0.02 0.00 0.09 -0.04 1.22 1.29 2a51A1 ALA 13 H -0.17 0.16 0.23 -0.55 8.40 8.07 2a51A1 ALA 13 HA 0.00 0.07 0.42 -0.75 4.34 4.08 2a51A1 ALA 13 HB3 0.13 0.01 0.01 -0.04 1.41 1.51 2a51A1 ARG 14 H 0.06 -0.04 -0.32 -0.55 8.46 7.61 2a51A1 ARG 14 HA 0.05 0.12 0.37 -0.75 4.34 4.13 2a51A1 ARG 14 HB2 0.07 -0.02 0.07 -0.04 1.90 1.98 2a51A1 ARG 14 HB3 0.04 -0.08 -0.00 -0.04 1.80 1.72 2a51A1 ARG 14 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2a51A1 ARG 14 HG3 0.03 0.06 -0.19 -0.04 1.67 1.52 2a51A1 ARG 14 HD2 0.04 0.06 0.06 -0.04 3.22 3.34 2a51A1 ARG 14 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 2a51A1 MET 15 H 0.03 0.05 -0.28 -0.55 8.47 7.72 2a51A1 MET 15 HA -0.00 0.11 0.46 -0.75 4.52 4.33 2a51A1 MET 15 HB2 0.04 -0.01 0.12 -0.04 2.15 2.25 2a51A1 MET 15 HB3 -0.03 0.02 0.04 -0.04 2.03 2.02 2a51A1 MET 15 HG2 0.02 -0.13 0.01 -0.04 2.63 2.49 2a51A1 MET 15 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 2a51A1 MET 15 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2a51A1 CYS 16 H 0.05 0.15 -0.15 -0.55 8.50 8.01 2a51A1 CYS 16 HA -0.10 -0.06 0.35 -0.75 4.58 4.01 2a51A1 CYS 16 HB2 0.16 -0.07 -0.01 -0.04 2.97 3.01 2a51A1 CYS 16 HB3 0.03 0.12 0.09 -0.04 2.97 3.17 2a51A1 ARG 17 H -0.07 0.04 0.23 -0.55 8.46 8.11 2a51A1 ARG 17 HA -0.01 0.18 0.63 -0.75 4.34 4.38 2a51A1 ARG 17 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 2a51A1 ARG 17 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.75 2a51A1 ARG 17 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.57 2a51A1 ARG 17 HG3 -0.02 -0.00 -0.08 -0.04 1.67 1.53 2a51A1 ARG 17 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 2a51A1 ARG 17 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2a51A1 GLN 18 H -0.03 -0.13 -0.01 -0.55 8.47 7.75 2a51A1 GLN 18 HA -0.01 0.05 0.30 -0.75 4.36 3.95 2a51A1 GLN 18 HB2 -0.01 -0.08 -0.07 -0.04 2.15 1.96 2a51A1 GLN 18 HB3 -0.01 0.12 0.07 -0.04 2.02 2.15 2a51A1 GLN 18 HG2 -0.03 0.05 0.04 -0.04 2.40 2.42 2a51A1 GLN 18 HG3 -0.05 -0.14 0.09 -0.04 2.39 2.25 2a51A1 GLN 18 HE21 -0.02 0.06 0.00 -0.04 6.97 6.98 2a51A1 GLN 18 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.61 2a51A1 PRO 19 HA 0.03 0.11 0.53 -0.51 4.44 4.60 2a51A1 PRO 19 HB2 0.03 0.07 0.07 -0.04 2.28 2.41 2a51A1 PRO 19 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2a51A1 PRO 19 HG2 0.02 0.09 -0.01 -0.04 2.03 2.09 2a51A1 PRO 19 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2a51A1 PRO 19 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2a51A1 PRO 19 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 2a51A1 ARG 20 H 0.05 0.06 0.10 -0.55 8.46 8.13 2a51A1 ARG 20 HA 0.08 -0.01 0.22 -0.75 4.34 3.88 2a51A1 ARG 20 HB2 0.08 -0.06 0.14 -0.04 1.90 2.02 2a51A1 ARG 20 HB3 0.10 0.22 -0.03 -0.04 1.80 2.04 2a51A1 ARG 20 HG2 0.17 0.04 0.21 -0.04 1.67 2.05 2a51A1 ARG 20 HG3 0.12 -0.04 0.10 -0.04 1.67 1.81 2a51A1 ARG 20 HD2 0.18 -0.05 0.08 -0.04 3.22 3.39 2a51A1 ARG 20 HD3 0.11 -0.01 0.04 -0.04 3.22 3.32 2a51A1 GLN 21 H 0.16 0.30 0.21 -0.55 8.47 8.59 2a51A1 GLN 21 HA 0.08 0.10 0.60 -0.75 4.36 4.39 2a51A1 GLN 21 HB2 0.19 0.12 0.20 -0.04 2.15 2.61 2a51A1 GLN 21 HB3 0.28 0.05 0.03 -0.04 2.02 2.34 2a51A1 GLN 21 HG2 0.09 0.04 0.10 -0.04 2.40 2.58 2a51A1 GLN 21 HG3 0.19 0.06 0.03 -0.04 2.39 2.62 2a51A1 GLN 21 HE21 0.06 0.09 0.06 -0.04 6.97 7.13 2a51A1 GLN 21 HE22 0.06 0.01 0.03 -0.04 7.69 7.75 2a51A1 GLU 22 H 0.08 0.09 0.12 -0.55 8.60 8.34 2a51A1 GLU 22 HA 0.05 0.07 0.39 -0.75 4.29 4.04 2a51A1 GLU 22 HB2 0.05 -0.08 0.13 -0.04 2.09 2.15 2a51A1 GLU 22 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 2a51A1 GLU 22 HG2 0.03 0.03 0.05 -0.04 2.34 2.40 2a51A1 GLU 22 HG3 0.04 -0.01 0.09 -0.04 2.34 2.42 2a51A1 GLY 23 H 0.08 -0.00 -0.15 -0.55 8.43 7.82 2a51A1 GLY 23 HA2 0.04 0.08 0.44 -0.51 4.01 4.06 2a51A1 GLY 23 HA3 -0.01 0.18 0.30 -0.51 4.01 3.98 2a51A1 CYS 24 H -0.09 0.88 0.25 -0.55 8.50 8.99 2a51A1 CYS 24 HA -0.11 -0.14 0.36 -0.75 4.58 3.94 2a51A1 CYS 24 HB2 -0.13 0.22 -0.06 -0.04 2.97 2.96 2a51A1 CYS 24 HB3 -0.10 -0.30 0.19 -0.04 2.97 2.72 2a51A1 TRP 25 H -0.22 0.18 0.32 -0.55 7.97 7.70 2a51A1 TRP 25 HA 0.03 0.17 0.60 -0.75 4.62 4.66 2a51A1 TRP 25 HB2 -0.01 0.13 0.08 -0.04 3.23 3.38 2a51A1 TRP 25 HB3 0.03 0.06 0.05 -0.04 3.23 3.32 2a51A1 TRP 25 HD1 0.08 0.15 -0.05 -0.04 7.22 7.36 2a51A1 TRP 25 HE1 0.04 -0.03 -0.17 -0.04 10.20 10.00 2a51A1 TRP 25 HE3 -0.06 0.11 -0.45 -0.04 7.59 7.15 2a51A1 TRP 25 HZ2 -1.42 -0.05 -0.12 -0.04 7.44 5.81 2a51A1 TRP 25 HZ3 -0.12 0.04 -0.09 -0.04 7.13 6.92 2a51A1 TRP 25 HH2 -0.45 0.02 -0.14 -0.04 7.19 6.58 2a51A1 ASN 26 H -0.59 -0.13 -0.15 -0.55 8.53 7.11 2a51A1 ASN 26 HA 0.00 0.18 0.41 -0.75 4.76 4.60 2a51A1 ASN 26 HB2 -1.05 0.05 0.04 -0.04 2.88 1.88 2a51A1 ASN 26 HB3 -0.59 -0.15 0.13 -0.04 2.79 2.14 2a51A1 ASN 26 HD21 -0.09 -0.02 0.00 -0.04 7.03 6.88 2a51A1 ASN 26 HD22 -0.04 -0.05 -0.09 -0.04 7.74 7.52 2a51A1 CYS 27 H -0.07 -0.16 -0.12 -0.55 8.50 7.60 2a51A1 CYS 27 HA 0.02 0.27 0.82 -0.75 4.58 4.94 2a51A1 CYS 27 HB2 0.03 0.07 0.03 -0.04 2.97 3.06 2a51A1 CYS 27 HB3 0.02 -0.03 -0.04 -0.04 2.97 2.89 2a51A1 GLY 28 H -0.03 0.00 -0.02 -0.55 8.43 7.84 2a51A1 GLY 28 HA2 0.01 0.15 0.26 -0.51 4.01 3.93 2a51A1 GLY 28 HA3 -0.00 0.16 0.66 -0.51 4.01 4.32 2a51A1 SER 29 H -0.17 -0.03 -0.06 -0.55 8.46 7.65 2a51A1 SER 29 HA -0.16 0.07 0.52 -0.75 4.49 4.17 2a51A1 SER 29 HB2 -0.39 0.08 0.08 -0.04 3.95 3.68 2a51A1 SER 29 HB3 -1.40 0.00 0.04 -0.04 3.93 2.53 2a51A1 LYS 30 H -0.12 0.08 0.23 -0.55 8.42 8.06 2a51A1 LYS 30 HA -0.05 0.12 0.61 -0.75 4.32 4.25 2a51A1 LYS 30 HB2 -0.03 0.08 0.05 -0.04 1.87 1.93 2a51A1 LYS 30 HB3 -0.04 -0.06 0.14 -0.04 1.79 1.80 2a51A1 LYS 30 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.38 2a51A1 LYS 30 HG3 -0.01 0.03 -0.24 -0.04 1.46 1.19 2a51A1 LYS 30 HD2 -0.00 0.04 -0.07 -0.04 1.69 1.62 2a51A1 LYS 30 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 2a51A1 LYS 30 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 2a51A1 LYS 30 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2a51A1 GLU 31 H -0.10 -0.06 0.10 -0.55 8.60 7.99 2a51A1 GLU 31 HA -0.01 0.12 0.35 -0.75 4.29 3.99 2a51A1 GLU 31 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.06 2a51A1 GLU 31 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 2a51A1 GLU 31 HG2 -0.04 -0.10 0.13 -0.04 2.34 2.28 2a51A1 GLU 31 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 2a51A1 HIS 32 H -0.22 -0.08 -0.20 -0.55 8.41 7.36 2a51A1 HIS 32 HA -0.02 0.23 0.78 -0.75 4.63 4.86 2a51A1 HIS 32 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.19 2a51A1 HIS 32 HB3 -0.04 0.04 -0.06 -0.04 3.20 3.10 2a51A1 HIS 32 HD2 -0.09 0.11 -0.42 -0.04 6.97 6.53 2a51A1 HIS 32 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.68 2a51A1 ARG 33 H 0.11 0.14 0.09 -0.55 8.46 8.25 2a51A1 ARG 33 HA 0.06 0.12 0.22 -0.75 4.34 3.98 2a51A1 ARG 33 HB2 0.03 -0.04 0.03 -0.04 1.90 1.87 2a51A1 ARG 33 HB3 0.08 -0.05 0.04 -0.04 1.80 1.83 2a51A1 ARG 33 HG2 0.09 0.16 -0.09 -0.04 1.67 1.79 2a51A1 ARG 33 HG3 0.06 0.05 -0.28 -0.04 1.67 1.46 2a51A1 ARG 33 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 2a51A1 ARG 33 HD3 0.05 0.13 -0.01 -0.04 3.22 3.35 2a51A1 PHE 34 H 0.03 0.30 0.03 -0.55 8.34 8.15 2a51A1 PHE 34 HA -0.36 0.05 0.48 -0.75 4.62 4.03 2a51A1 PHE 34 HB2 -1.65 -0.19 0.17 -0.04 3.15 1.44 2a51A1 PHE 34 HB3 -0.54 0.06 0.17 -0.04 3.06 2.70 2a51A1 PHE 34 HD2 -0.18 -0.01 -0.01 -0.04 7.28 7.03 2a51A1 PHE 34 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2a51A1 PHE 34 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2a51A1 ALA 35 H -0.14 0.04 -0.09 -0.55 8.40 7.66 2a51A1 ALA 35 HA -0.74 0.13 0.34 -0.75 4.34 3.32 2a51A1 ALA 35 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 2a51A1 GLN 36 H -0.17 -0.09 -0.64 -0.55 8.47 7.02 2a51A1 GLN 36 HA -0.15 0.09 0.47 -0.75 4.36 4.02 2a51A1 GLN 36 HB2 -0.04 -0.10 0.12 -0.04 2.15 2.10 2a51A1 GLN 36 HB3 -0.13 0.01 -0.07 -0.04 2.02 1.79 2a51A1 GLN 36 HG2 -0.06 0.02 -0.06 -0.04 2.40 2.26 2a51A1 GLN 36 HG3 0.00 -0.09 0.05 -0.04 2.39 2.31 2a51A1 GLN 36 HE21 -0.10 0.08 0.06 -0.04 6.97 6.97 2a51A1 GLN 36 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.60 2a51A1 CYS 37 H -0.25 0.29 -0.12 -0.55 8.50 7.87 2a51A1 CYS 37 HA -0.59 -0.07 0.27 -0.75 4.58 3.44 2a51A1 CYS 37 HB2 -0.09 -0.08 0.08 -0.04 2.97 2.84 2a51A1 CYS 37 HB3 -0.21 0.32 0.08 -0.04 2.97 3.12 2a51A1 PRO 38 HA -0.13 0.12 0.44 -0.51 4.44 4.35 2a51A1 PRO 38 HB2 -0.08 -0.04 0.03 -0.04 2.28 2.14 2a51A1 PRO 38 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 2a51A1 PRO 38 HG2 -0.10 -0.01 0.08 -0.04 2.03 1.95 2a51A1 PRO 38 HG3 -0.12 0.08 0.09 -0.04 2.03 2.04 2a51A1 PRO 38 HD2 -0.22 -0.01 0.20 -0.04 3.68 3.62 2a51A1 PRO 38 HD3 -0.29 0.19 0.20 -0.04 3.65 3.71 2a51A1 LYS 39 H -0.10 0.00 -0.31 -0.55 8.42 7.46 2a51A1 LYS 39 HA -0.03 0.14 0.31 -0.75 4.32 3.99 2a51A1 LYS 39 HB2 -0.03 -0.07 -0.03 -0.04 1.87 1.70 2a51A1 LYS 39 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 2a51A1 LYS 39 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2a51A1 LYS 39 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.43 2a51A1 LYS 39 HD2 -0.03 -0.01 -0.19 -0.04 1.69 1.42 2a51A1 LYS 39 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 2a51A1 LYS 39 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2a51A1 LYS 39 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93