============================================================================= 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 -3.585 -2.823 5.252 -99.200 -91.000 HIS 11 0.900 -9.841 0.043 -1.466 -99.200 -91.000 TRP 25 1.040 0.295 1.216 0.015 -99.200 -91.000 TRP6 25 1.020 -0.650 2.303 1.924 -99.200 -91.000 HIS 32 0.900 10.674 1.690 0.871 -99.200 -91.000 PHE 34 1.000 1.685 -0.255 4.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a51A16 LEU 1 HA -0.02 -0.06 0.19 -0.75 4.35 3.71 2a51A16 LEU 1 HB2 -0.09 -0.04 -0.10 -0.04 1.64 1.37 2a51A16 LEU 1 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.57 2a51A16 LEU 1 HG -0.13 -0.06 -0.48 -0.04 1.64 0.93 2a51A16 LEU 1 HD13 -0.03 0.03 -0.21 -0.04 0.93 0.67 2a51A16 LEU 1 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.82 2a51A16 THR 2 H -0.33 0.18 0.15 -0.55 8.28 7.73 2a51A16 THR 2 HA -0.44 0.01 0.61 -0.75 4.39 3.81 2a51A16 THR 2 HB -0.17 0.12 -0.12 -0.04 4.32 4.10 2a51A16 THR 2 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 2a51A16 CYS 3 H -0.81 0.33 -0.08 -0.55 8.50 7.39 2a51A16 CYS 3 HA -0.76 -0.16 0.44 -0.75 4.58 3.35 2a51A16 CYS 3 HB2 -1.25 0.20 -0.16 -0.04 2.97 1.72 2a51A16 CYS 3 HB3 -0.82 -0.17 0.13 -0.04 2.97 2.08 2a51A16 PHE 4 H -0.50 0.00 0.25 -0.55 8.34 7.54 2a51A16 PHE 4 HA 0.07 0.17 0.46 -0.75 4.62 4.56 2a51A16 PHE 4 HB2 0.14 -0.02 0.20 -0.04 3.15 3.42 2a51A16 PHE 4 HB3 0.44 0.05 0.19 -0.04 3.06 3.70 2a51A16 PHE 4 HD2 0.08 -0.05 0.01 -0.04 7.28 7.27 2a51A16 PHE 4 HE2 0.08 -0.01 0.03 -0.04 7.38 7.44 2a51A16 PHE 4 HZ 0.06 -0.00 0.06 -0.04 7.32 7.40 2a51A16 ASN 5 H -0.51 -0.00 -0.77 -0.55 8.53 6.70 2a51A16 ASN 5 HA 0.17 0.16 0.74 -0.75 4.76 5.08 2a51A16 ASN 5 HB2 0.06 0.07 -0.18 -0.04 2.88 2.80 2a51A16 ASN 5 HB3 -0.06 -0.15 -0.04 -0.04 2.79 2.49 2a51A16 ASN 5 HD21 -0.03 -0.26 -0.28 -0.04 7.03 6.41 2a51A16 ASN 5 HD22 0.01 0.25 -0.82 -0.04 7.74 7.14 2a51A16 CYS 6 H -0.28 -0.00 0.02 -0.55 8.50 7.69 2a51A16 CYS 6 HA -0.07 0.23 0.62 -0.75 4.58 4.60 2a51A16 CYS 6 HB2 -0.06 0.09 0.04 -0.04 2.97 3.00 2a51A16 CYS 6 HB3 -0.05 0.11 -0.06 -0.04 2.97 2.92 2a51A16 GLY 7 H -0.98 -0.10 -0.05 -0.55 8.43 6.76 2a51A16 GLY 7 HA2 -2.07 0.16 0.25 -0.51 4.01 1.83 2a51A16 GLY 7 HA3 -0.48 0.12 0.35 -0.51 4.01 3.49 2a51A16 LYS 8 H -0.51 -0.06 -0.08 -0.55 8.42 7.22 2a51A16 LYS 8 HA -0.18 0.26 0.82 -0.75 4.32 4.46 2a51A16 LYS 8 HB2 -0.10 -0.16 0.03 -0.04 1.87 1.60 2a51A16 LYS 8 HB3 -0.02 0.08 0.00 -0.04 1.79 1.81 2a51A16 LYS 8 HG2 -0.07 0.09 -0.09 -0.04 1.46 1.36 2a51A16 LYS 8 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.30 2a51A16 LYS 8 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 2a51A16 LYS 8 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2a51A16 LYS 8 HE2 -0.05 0.04 0.09 -0.04 2.99 3.03 2a51A16 LYS 8 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2a51A16 PRO 9 HA -0.30 -0.02 0.62 -0.51 4.44 4.23 2a51A16 PRO 9 HB2 -0.08 0.01 0.04 -0.04 2.28 2.21 2a51A16 PRO 9 HB3 -0.10 0.14 0.17 -0.04 2.02 2.19 2a51A16 PRO 9 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 2a51A16 PRO 9 HG3 -0.11 0.01 0.05 -0.04 2.03 1.95 2a51A16 PRO 9 HD2 -0.10 0.10 0.24 -0.04 3.68 3.88 2a51A16 PRO 9 HD3 -0.16 0.35 0.13 -0.04 3.65 3.92 2a51A16 GLY 10 H -0.16 0.58 0.24 -0.55 8.43 8.55 2a51A16 GLY 10 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 2a51A16 GLY 10 HA3 -0.02 0.13 0.66 -0.51 4.01 4.26 2a51A16 HIS 11 H -0.32 0.17 -0.19 -0.55 8.41 7.53 2a51A16 HIS 11 HA -0.11 0.17 0.46 -0.75 4.63 4.40 2a51A16 HIS 11 HB2 -0.11 -0.12 0.12 -0.04 3.26 3.12 2a51A16 HIS 11 HB3 -0.10 0.15 -0.11 -0.04 3.20 3.10 2a51A16 HIS 11 HD2 -0.15 0.09 -0.16 -0.04 6.97 6.71 2a51A16 HIS 11 HE1 -0.15 0.01 -0.05 -0.04 7.75 7.52 2a51A16 THR 12 H 0.06 0.25 0.12 -0.55 8.28 8.16 2a51A16 THR 12 HA -0.45 0.21 0.62 -0.75 4.39 4.00 2a51A16 THR 12 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 2a51A16 THR 12 HG23 0.02 -0.00 0.08 -0.04 1.22 1.28 2a51A16 ALA 13 H -0.20 0.16 0.22 -0.55 8.40 8.04 2a51A16 ALA 13 HA -0.02 0.08 0.39 -0.75 4.34 4.03 2a51A16 ALA 13 HB3 0.10 0.01 0.01 -0.04 1.41 1.48 2a51A16 ARG 14 H 0.05 -0.04 -0.34 -0.55 8.46 7.58 2a51A16 ARG 14 HA 0.05 0.12 0.38 -0.75 4.34 4.13 2a51A16 ARG 14 HB2 0.07 -0.03 0.07 -0.04 1.90 1.97 2a51A16 ARG 14 HB3 0.04 -0.08 -0.00 -0.04 1.80 1.72 2a51A16 ARG 14 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.62 2a51A16 ARG 14 HG3 0.02 0.06 -0.18 -0.04 1.67 1.53 2a51A16 ARG 14 HD2 0.03 0.06 0.06 -0.04 3.22 3.34 2a51A16 ARG 14 HD3 0.05 -0.03 0.02 -0.04 3.22 3.21 2a51A16 MET 15 H 0.02 0.05 -0.26 -0.55 8.47 7.74 2a51A16 MET 15 HA -0.01 0.11 0.46 -0.75 4.52 4.34 2a51A16 MET 15 HB2 0.04 -0.04 0.12 -0.04 2.15 2.23 2a51A16 MET 15 HB3 -0.03 0.03 0.04 -0.04 2.03 2.03 2a51A16 MET 15 HG2 0.01 -0.13 0.02 -0.04 2.63 2.49 2a51A16 MET 15 HG3 0.01 0.00 0.03 -0.04 2.56 2.56 2a51A16 MET 15 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 2a51A16 CYS 16 H 0.04 0.14 -0.14 -0.55 8.50 8.00 2a51A16 CYS 16 HA -0.12 -0.08 0.32 -0.75 4.58 3.95 2a51A16 CYS 16 HB2 0.14 -0.12 -0.02 -0.04 2.97 2.93 2a51A16 CYS 16 HB3 0.02 0.17 0.05 -0.04 2.97 3.17 2a51A16 ARG 17 H -0.09 -0.01 0.20 -0.55 8.46 8.01 2a51A16 ARG 17 HA -0.02 0.19 0.67 -0.75 4.34 4.42 2a51A16 ARG 17 HB2 -0.05 0.05 0.10 -0.04 1.90 1.96 2a51A16 ARG 17 HB3 -0.06 -0.08 0.13 -0.04 1.80 1.75 2a51A16 ARG 17 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 2a51A16 ARG 17 HG3 -0.02 -0.00 -0.17 -0.04 1.67 1.43 2a51A16 ARG 17 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 2a51A16 ARG 17 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2a51A16 GLN 18 H -0.04 -0.11 0.06 -0.55 8.47 7.83 2a51A16 GLN 18 HA -0.01 0.06 0.31 -0.75 4.36 3.95 2a51A16 GLN 18 HB2 -0.03 -0.06 0.12 -0.04 2.15 2.13 2a51A16 GLN 18 HB3 -0.01 -0.13 0.02 -0.04 2.02 1.86 2a51A16 GLN 18 HG2 -0.00 0.34 -0.08 -0.04 2.40 2.61 2a51A16 GLN 18 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2a51A16 GLN 18 HE21 0.00 0.08 -0.04 -0.04 6.97 6.98 2a51A16 GLN 18 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2a51A16 PRO 19 HA 0.02 0.11 0.52 -0.51 4.44 4.58 2a51A16 PRO 19 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 2a51A16 PRO 19 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2a51A16 PRO 19 HG2 0.01 0.10 -0.01 -0.04 2.03 2.09 2a51A16 PRO 19 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 2a51A16 PRO 19 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 2a51A16 PRO 19 HD3 -0.00 0.12 0.20 -0.04 3.65 3.93 2a51A16 ARG 20 H 0.04 0.06 0.10 -0.55 8.46 8.11 2a51A16 ARG 20 HA 0.07 0.00 0.27 -0.75 4.34 3.93 2a51A16 ARG 20 HB2 0.06 -0.02 0.09 -0.04 1.90 1.99 2a51A16 ARG 20 HB3 0.09 0.18 0.05 -0.04 1.80 2.08 2a51A16 ARG 20 HG2 0.12 -0.02 0.12 -0.04 1.67 1.85 2a51A16 ARG 20 HG3 0.07 -0.04 0.08 -0.04 1.67 1.75 2a51A16 ARG 20 HD2 0.10 0.02 0.04 -0.04 3.22 3.34 2a51A16 ARG 20 HD3 0.10 -0.03 0.05 -0.04 3.22 3.30 2a51A16 GLN 21 H 0.13 0.12 0.17 -0.55 8.47 8.34 2a51A16 GLN 21 HA 0.07 0.11 0.51 -0.75 4.36 4.30 2a51A16 GLN 21 HB2 0.18 0.15 0.17 -0.04 2.15 2.60 2a51A16 GLN 21 HB3 0.22 0.07 0.02 -0.04 2.02 2.29 2a51A16 GLN 21 HG2 0.23 -0.03 -0.16 -0.04 2.40 2.40 2a51A16 GLN 21 HG3 0.10 -0.23 -0.17 -0.04 2.39 2.05 2a51A16 GLN 21 HE21 0.06 -0.03 -0.00 -0.04 6.97 6.95 2a51A16 GLN 21 HE22 0.05 0.06 0.02 -0.04 7.69 7.78 2a51A16 GLU 22 H 0.05 0.11 0.07 -0.55 8.60 8.29 2a51A16 GLU 22 HA 0.03 0.08 0.42 -0.75 4.29 4.07 2a51A16 GLU 22 HB2 0.02 -0.03 0.08 -0.04 2.09 2.11 2a51A16 GLU 22 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2a51A16 GLU 22 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 2a51A16 GLU 22 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2a51A16 GLY 23 H 0.03 -0.01 -0.30 -0.55 8.43 7.61 2a51A16 GLY 23 HA2 0.01 0.12 0.29 -0.51 4.01 3.92 2a51A16 GLY 23 HA3 -0.07 0.02 0.15 -0.51 4.01 3.60 2a51A16 CYS 24 H -0.17 0.53 0.03 -0.55 8.50 8.34 2a51A16 CYS 24 HA -0.13 -0.15 0.70 -0.75 4.58 4.24 2a51A16 CYS 24 HB2 -0.46 0.18 -0.25 -0.04 2.97 2.39 2a51A16 CYS 24 HB3 -0.24 -0.25 0.17 -0.04 2.97 2.60 2a51A16 TRP 25 H -0.18 0.17 0.19 -0.55 7.97 7.60 2a51A16 TRP 25 HA 0.00 0.15 0.42 -0.75 4.62 4.44 2a51A16 TRP 25 HB2 -0.03 0.16 -0.12 -0.04 3.23 3.19 2a51A16 TRP 25 HB3 -0.00 0.09 -0.08 -0.04 3.23 3.20 2a51A16 TRP 25 HD1 0.06 0.19 -0.04 -0.04 7.22 7.39 2a51A16 TRP 25 HE1 0.10 0.02 -0.20 -0.04 10.20 10.07 2a51A16 TRP 25 HE3 -0.10 0.14 -0.39 -0.04 7.59 7.19 2a51A16 TRP 25 HZ2 -1.36 -0.02 -0.11 -0.04 7.44 5.91 2a51A16 TRP 25 HZ3 -0.18 0.06 -0.08 -0.04 7.13 6.90 2a51A16 TRP 25 HH2 -0.49 0.02 -0.13 -0.04 7.19 6.55 2a51A16 ASN 26 H -0.86 -0.10 -0.18 -0.55 8.53 6.85 2a51A16 ASN 26 HA -0.12 0.20 0.43 -0.75 4.76 4.52 2a51A16 ASN 26 HB2 -1.55 0.05 0.03 -0.04 2.88 1.36 2a51A16 ASN 26 HB3 -0.71 -0.11 0.10 -0.04 2.79 2.04 2a51A16 ASN 26 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.85 2a51A16 ASN 26 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.65 2a51A16 CYS 27 H -0.16 -0.08 -0.09 -0.55 8.50 7.62 2a51A16 CYS 27 HA -0.01 0.22 0.59 -0.75 4.58 4.62 2a51A16 CYS 27 HB2 0.01 0.06 0.06 -0.04 2.97 3.06 2a51A16 CYS 27 HB3 -0.00 -0.03 0.02 -0.04 2.97 2.92 2a51A16 GLY 28 H -0.05 0.14 -0.21 -0.55 8.43 7.76 2a51A16 GLY 28 HA2 0.01 0.11 0.26 -0.51 4.01 3.87 2a51A16 GLY 28 HA3 0.00 0.12 0.48 -0.51 4.01 4.10 2a51A16 SER 29 H -0.12 -0.06 0.00 -0.55 8.46 7.74 2a51A16 SER 29 HA -0.07 0.16 0.63 -0.75 4.49 4.46 2a51A16 SER 29 HB2 -0.08 0.10 0.02 -0.04 3.95 3.95 2a51A16 SER 29 HB3 -0.70 -0.01 0.02 -0.04 3.93 3.19 2a51A16 LYS 30 H -0.07 0.03 0.21 -0.55 8.42 8.03 2a51A16 LYS 30 HA -0.05 0.10 0.48 -0.75 4.32 4.09 2a51A16 LYS 30 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.81 2a51A16 LYS 30 HB3 -0.01 0.09 -0.04 -0.04 1.79 1.79 2a51A16 LYS 30 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 2a51A16 LYS 30 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.23 2a51A16 LYS 30 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 2a51A16 LYS 30 HD3 0.00 0.04 -0.03 -0.04 1.68 1.64 2a51A16 LYS 30 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2a51A16 LYS 30 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2a51A16 GLU 31 H -0.07 -0.13 0.16 -0.55 8.60 8.02 2a51A16 GLU 31 HA 0.00 0.13 0.37 -0.75 4.29 4.04 2a51A16 GLU 31 HB2 0.09 -0.07 0.12 -0.04 2.09 2.19 2a51A16 GLU 31 HB3 0.06 0.08 0.05 -0.04 1.99 2.13 2a51A16 GLU 31 HG2 0.03 0.07 0.05 -0.04 2.34 2.45 2a51A16 GLU 31 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2a51A16 HIS 32 H -0.29 -0.06 -0.10 -0.55 8.41 7.42 2a51A16 HIS 32 HA -0.01 0.25 0.67 -0.75 4.63 4.79 2a51A16 HIS 32 HB2 -0.04 -0.02 0.08 -0.04 3.26 3.24 2a51A16 HIS 32 HB3 -0.02 0.07 -0.09 -0.04 3.20 3.11 2a51A16 HIS 32 HD2 -0.08 0.23 -0.27 -0.04 6.97 6.81 2a51A16 HIS 32 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 2a51A16 ARG 33 H 0.11 0.18 0.07 -0.55 8.46 8.27 2a51A16 ARG 33 HA -0.04 0.19 0.20 -0.75 4.34 3.93 2a51A16 ARG 33 HB2 0.05 -0.03 0.01 -0.04 1.90 1.89 2a51A16 ARG 33 HB3 0.10 -0.02 0.06 -0.04 1.80 1.90 2a51A16 ARG 33 HG2 0.03 0.12 -0.31 -0.04 1.67 1.48 2a51A16 ARG 33 HG3 0.04 -0.00 -0.22 -0.04 1.67 1.44 2a51A16 ARG 33 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.19 2a51A16 ARG 33 HD3 0.11 -0.02 0.00 -0.04 3.22 3.26 2a51A16 PHE 34 H 0.06 0.27 0.15 -0.55 8.34 8.27 2a51A16 PHE 34 HA -0.25 0.08 0.36 -0.75 4.62 4.06 2a51A16 PHE 34 HB2 -1.21 -0.23 0.16 -0.04 3.15 1.82 2a51A16 PHE 34 HB3 -0.30 0.04 0.17 -0.04 3.06 2.93 2a51A16 PHE 34 HD2 -0.09 -0.01 -0.03 -0.04 7.28 7.11 2a51A16 PHE 34 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 2a51A16 PHE 34 HZ 0.13 0.02 -0.07 -0.04 7.32 7.36 2a51A16 ALA 35 H 0.02 0.02 -0.15 -0.55 8.40 7.75 2a51A16 ALA 35 HA -0.43 0.11 0.38 -0.75 4.34 3.64 2a51A16 ALA 35 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2a51A16 GLN 36 H -0.07 0.03 -0.41 -0.55 8.47 7.47 2a51A16 GLN 36 HA -0.09 0.08 0.48 -0.75 4.36 4.07 2a51A16 GLN 36 HB2 0.07 0.02 0.11 -0.04 2.15 2.31 2a51A16 GLN 36 HB3 -0.04 0.00 0.01 -0.04 2.02 1.94 2a51A16 GLN 36 HG2 -0.02 0.07 -0.00 -0.04 2.40 2.41 2a51A16 GLN 36 HG3 0.00 -0.09 0.00 -0.04 2.39 2.26 2a51A16 GLN 36 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 2a51A16 GLN 36 HE22 0.05 0.07 0.04 -0.04 7.69 7.80 2a51A16 CYS 37 H -0.09 0.25 -0.10 -0.55 8.50 8.00 2a51A16 CYS 37 HA -0.22 -0.03 0.30 -0.75 4.58 3.87 2a51A16 CYS 37 HB2 0.10 -0.13 -0.03 -0.04 2.97 2.87 2a51A16 CYS 37 HB3 -0.14 0.30 0.04 -0.04 2.97 3.13 2a51A16 PRO 38 HA -0.11 0.14 0.50 -0.51 4.44 4.46 2a51A16 PRO 38 HB2 -0.06 0.00 -0.02 -0.04 2.28 2.16 2a51A16 PRO 38 HB3 -0.08 0.04 0.12 -0.04 2.02 2.06 2a51A16 PRO 38 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.95 2a51A16 PRO 38 HG3 -0.08 0.03 0.07 -0.04 2.03 2.01 2a51A16 PRO 38 HD2 -0.15 -0.00 0.21 -0.04 3.68 3.70 2a51A16 PRO 38 HD3 -0.16 0.19 0.20 -0.04 3.65 3.84 2a51A16 LYS 39 H -0.07 0.03 -0.23 -0.55 8.42 7.60 2a51A16 LYS 39 HA 0.00 0.19 0.41 -0.75 4.32 4.18 2a51A16 LYS 39 HB2 -0.01 -0.06 0.00 -0.04 1.87 1.75 2a51A16 LYS 39 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 2a51A16 LYS 39 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.29 2a51A16 LYS 39 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.41 2a51A16 LYS 39 HD2 -0.01 0.06 -0.15 -0.04 1.69 1.56 2a51A16 LYS 39 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 2a51A16 LYS 39 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2a51A16 LYS 39 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95