============================================================================= 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 -3.310 -3.246 5.642 -99.200 -91.000 HIS 11 0.900 -9.746 -0.064 -0.699 -99.200 -91.000 TRP 25 1.040 0.528 1.398 0.607 -99.200 -91.000 TRP6 25 1.020 -0.323 2.257 2.667 -99.200 -91.000 HIS 32 0.900 10.733 1.215 1.521 -99.200 -91.000 PHE 34 1.000 1.511 -0.819 5.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a51A18 LEU 1 HA -0.06 -0.08 0.18 -0.75 4.35 3.64 2a51A18 LEU 1 HB2 -0.02 0.02 0.02 -0.04 1.64 1.61 2a51A18 LEU 1 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.64 2a51A18 LEU 1 HG -0.11 -0.13 -0.31 -0.04 1.64 1.05 2a51A18 LEU 1 HD13 -0.08 -0.01 -0.26 -0.04 0.93 0.54 2a51A18 LEU 1 HD23 -0.03 0.03 -0.15 -0.04 0.89 0.70 2a51A18 THR 2 H -0.28 0.16 0.13 -0.55 8.28 7.74 2a51A18 THR 2 HA -0.41 -0.01 0.55 -0.75 4.39 3.76 2a51A18 THR 2 HB -0.18 0.12 -0.16 -0.04 4.32 4.06 2a51A18 THR 2 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.00 2a51A18 CYS 3 H -0.77 0.64 0.03 -0.55 8.50 7.85 2a51A18 CYS 3 HA -0.76 -0.20 0.36 -0.75 4.58 3.23 2a51A18 CYS 3 HB2 -1.46 0.15 -0.17 -0.04 2.97 1.45 2a51A18 CYS 3 HB3 -0.78 -0.13 0.14 -0.04 2.97 2.16 2a51A18 PHE 4 H -0.73 0.02 0.30 -0.55 8.34 7.38 2a51A18 PHE 4 HA 0.06 0.15 0.35 -0.75 4.62 4.42 2a51A18 PHE 4 HB2 0.15 -0.02 0.12 -0.04 3.15 3.36 2a51A18 PHE 4 HB3 0.43 0.02 0.14 -0.04 3.06 3.61 2a51A18 PHE 4 HD2 -0.09 -0.04 0.02 -0.04 7.28 7.13 2a51A18 PHE 4 HE2 0.07 0.01 0.05 -0.04 7.38 7.46 2a51A18 PHE 4 HZ 0.07 0.02 0.07 -0.04 7.32 7.43 2a51A18 ASN 5 H -0.10 -0.09 -0.33 -0.55 8.53 7.46 2a51A18 ASN 5 HA 0.17 0.15 0.58 -0.75 4.76 4.90 2a51A18 ASN 5 HB2 0.07 0.03 0.05 -0.04 2.88 2.99 2a51A18 ASN 5 HB3 -0.02 -0.16 0.11 -0.04 2.79 2.67 2a51A18 ASN 5 HD21 -0.00 -0.28 -0.19 -0.04 7.03 6.52 2a51A18 ASN 5 HD22 0.02 0.43 -0.65 -0.04 7.74 7.50 2a51A18 CYS 6 H -0.18 -0.02 -0.02 -0.55 8.50 7.74 2a51A18 CYS 6 HA -0.07 0.19 0.47 -0.75 4.58 4.42 2a51A18 CYS 6 HB2 -0.07 0.07 0.03 -0.04 2.97 2.97 2a51A18 CYS 6 HB3 -0.04 0.17 -0.05 -0.04 2.97 3.01 2a51A18 GLY 7 H -0.85 0.12 -0.23 -0.55 8.43 6.93 2a51A18 GLY 7 HA2 -2.84 0.10 0.20 -0.51 4.01 0.96 2a51A18 GLY 7 HA3 -1.13 0.04 0.33 -0.51 4.01 2.73 2a51A18 LYS 8 H -0.57 -0.05 -0.15 -0.55 8.42 7.10 2a51A18 LYS 8 HA -0.26 0.24 0.71 -0.75 4.32 4.26 2a51A18 LYS 8 HB2 -0.16 -0.15 0.02 -0.04 1.87 1.53 2a51A18 LYS 8 HB3 -0.06 0.12 -0.01 -0.04 1.79 1.80 2a51A18 LYS 8 HG2 -0.19 0.07 -0.39 -0.04 1.46 0.91 2a51A18 LYS 8 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.25 2a51A18 LYS 8 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.53 2a51A18 LYS 8 HD3 -0.12 0.10 -0.12 -0.04 1.68 1.49 2a51A18 LYS 8 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.81 2a51A18 LYS 8 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2a51A18 PRO 9 HA -0.27 0.08 0.59 -0.51 4.44 4.33 2a51A18 PRO 9 HB2 -0.08 0.04 0.14 -0.04 2.28 2.34 2a51A18 PRO 9 HB3 -0.12 0.06 0.16 -0.04 2.02 2.08 2a51A18 PRO 9 HG2 -0.06 0.01 0.02 -0.04 2.03 1.95 2a51A18 PRO 9 HG3 -0.06 0.06 0.08 -0.04 2.03 2.06 2a51A18 PRO 9 HD2 -0.11 0.08 0.22 -0.04 3.68 3.83 2a51A18 PRO 9 HD3 -0.16 0.24 0.24 -0.04 3.65 3.93 2a51A18 GLY 10 H -0.11 0.44 0.20 -0.55 8.43 8.41 2a51A18 GLY 10 HA2 -0.03 0.03 0.33 -0.51 4.01 3.82 2a51A18 GLY 10 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 2a51A18 HIS 11 H -0.21 0.18 -0.33 -0.55 8.41 7.51 2a51A18 HIS 11 HA -0.11 0.12 0.31 -0.75 4.63 4.19 2a51A18 HIS 11 HB2 -0.11 -0.17 0.16 -0.04 3.26 3.11 2a51A18 HIS 11 HB3 -0.10 0.19 -0.03 -0.04 3.20 3.22 2a51A18 HIS 11 HD2 -0.13 0.06 -0.07 -0.04 6.97 6.79 2a51A18 HIS 11 HE1 -0.15 0.01 -0.11 -0.04 7.75 7.46 2a51A18 THR 12 H 0.01 0.22 0.13 -0.55 8.28 8.10 2a51A18 THR 12 HA -0.53 0.25 0.61 -0.75 4.39 3.97 2a51A18 THR 12 HB -0.05 -0.03 0.05 -0.04 4.32 4.25 2a51A18 THR 12 HG23 -0.07 0.00 0.11 -0.04 1.22 1.22 2a51A18 ALA 13 H -0.31 0.20 0.26 -0.55 8.40 8.01 2a51A18 ALA 13 HA -0.05 0.09 0.51 -0.75 4.34 4.14 2a51A18 ALA 13 HB3 0.11 0.00 0.14 -0.04 1.41 1.62 2a51A18 ARG 14 H 0.02 -0.04 -0.30 -0.55 8.46 7.59 2a51A18 ARG 14 HA 0.05 0.11 0.35 -0.75 4.34 4.10 2a51A18 ARG 14 HB2 0.06 -0.03 0.08 -0.04 1.90 1.97 2a51A18 ARG 14 HB3 0.02 -0.08 0.01 -0.04 1.80 1.71 2a51A18 ARG 14 HG2 0.02 0.06 -0.20 -0.04 1.67 1.51 2a51A18 ARG 14 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 2a51A18 ARG 14 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 2a51A18 ARG 14 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 2a51A18 MET 15 H 0.02 0.08 -0.27 -0.55 8.47 7.75 2a51A18 MET 15 HA 0.00 0.12 0.45 -0.75 4.52 4.34 2a51A18 MET 15 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 2a51A18 MET 15 HB3 0.01 -0.09 0.08 -0.04 2.03 1.99 2a51A18 MET 15 HG2 0.03 -0.07 0.05 -0.04 2.63 2.60 2a51A18 MET 15 HG3 0.15 0.16 0.08 -0.04 2.56 2.90 2a51A18 MET 15 HE3 -0.12 0.01 -0.02 -0.04 2.10 1.93 2a51A18 CYS 16 H 0.05 0.07 -0.20 -0.55 8.50 7.87 2a51A18 CYS 16 HA -0.02 -0.06 0.38 -0.75 4.58 4.13 2a51A18 CYS 16 HB2 0.16 -0.02 0.08 -0.04 2.97 3.15 2a51A18 CYS 16 HB3 0.03 0.04 0.17 -0.04 2.97 3.17 2a51A18 ARG 17 H -0.03 0.09 0.28 -0.55 8.46 8.25 2a51A18 ARG 17 HA 0.00 0.16 0.64 -0.75 4.34 4.39 2a51A18 ARG 17 HB2 -0.01 0.07 0.12 -0.04 1.90 2.03 2a51A18 ARG 17 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.78 2a51A18 ARG 17 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.55 2a51A18 ARG 17 HG3 -0.00 0.02 0.09 -0.04 1.67 1.74 2a51A18 ARG 17 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.14 2a51A18 ARG 17 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2a51A18 GLN 18 H -0.02 -0.13 -0.01 -0.55 8.47 7.77 2a51A18 GLN 18 HA -0.01 0.02 0.29 -0.75 4.36 3.91 2a51A18 GLN 18 HB2 -0.00 -0.01 -0.08 -0.04 2.15 2.02 2a51A18 GLN 18 HB3 -0.01 0.09 0.07 -0.04 2.02 2.13 2a51A18 GLN 18 HG2 -0.04 0.03 0.06 -0.04 2.40 2.41 2a51A18 GLN 18 HG3 -0.04 -0.15 0.09 -0.04 2.39 2.25 2a51A18 GLN 18 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 2a51A18 GLN 18 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 2a51A18 PRO 19 HA 0.02 0.05 0.42 -0.51 4.44 4.42 2a51A18 PRO 19 HB2 0.01 0.11 -0.00 -0.04 2.28 2.36 2a51A18 PRO 19 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 2a51A18 PRO 19 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2a51A18 PRO 19 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2a51A18 PRO 19 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2a51A18 PRO 19 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 2a51A18 ARG 20 H 0.03 0.05 0.10 -0.55 8.46 8.09 2a51A18 ARG 20 HA 0.05 0.08 0.34 -0.75 4.34 4.06 2a51A18 ARG 20 HB2 0.10 -0.00 0.20 -0.04 1.90 2.16 2a51A18 ARG 20 HB3 0.07 -0.04 0.10 -0.04 1.80 1.89 2a51A18 ARG 20 HG2 0.04 -0.12 0.04 -0.04 1.67 1.59 2a51A18 ARG 20 HG3 0.05 0.16 -0.28 -0.04 1.67 1.57 2a51A18 ARG 20 HD2 0.06 -0.08 0.03 -0.04 3.22 3.19 2a51A18 ARG 20 HD3 0.04 -0.06 -0.00 -0.04 3.22 3.16 2a51A18 GLN 21 H 0.12 0.21 0.17 -0.55 8.47 8.43 2a51A18 GLN 21 HA 0.07 0.13 0.65 -0.75 4.36 4.45 2a51A18 GLN 21 HB2 0.18 0.10 0.05 -0.04 2.15 2.44 2a51A18 GLN 21 HB3 0.21 0.08 -0.11 -0.04 2.02 2.16 2a51A18 GLN 21 HG2 0.23 -0.05 -0.19 -0.04 2.40 2.34 2a51A18 GLN 21 HG3 0.10 -0.20 -0.02 -0.04 2.39 2.23 2a51A18 GLN 21 HE21 0.05 -0.11 0.06 -0.04 6.97 6.93 2a51A18 GLN 21 HE22 0.04 0.03 0.01 -0.04 7.69 7.72 2a51A18 GLU 22 H 0.05 0.12 0.06 -0.55 8.60 8.29 2a51A18 GLU 22 HA 0.03 0.06 0.37 -0.75 4.29 3.99 2a51A18 GLU 22 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2a51A18 GLU 22 HB3 0.01 0.02 0.04 -0.04 1.99 2.03 2a51A18 GLU 22 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 2a51A18 GLU 22 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2a51A18 GLY 23 H 0.03 0.02 -0.26 -0.55 8.43 7.68 2a51A18 GLY 23 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 2a51A18 GLY 23 HA3 -0.07 0.05 0.23 -0.51 4.01 3.71 2a51A18 CYS 24 H -0.18 0.38 -0.07 -0.55 8.50 8.08 2a51A18 CYS 24 HA -0.17 -0.11 0.62 -0.75 4.58 4.16 2a51A18 CYS 24 HB2 -0.59 0.12 -0.29 -0.04 2.97 2.17 2a51A18 CYS 24 HB3 -0.24 -0.23 0.13 -0.04 2.97 2.59 2a51A18 TRP 25 H -0.22 0.19 0.23 -0.55 7.97 7.63 2a51A18 TRP 25 HA 0.01 0.17 0.53 -0.75 4.62 4.57 2a51A18 TRP 25 HB2 -0.02 0.14 0.02 -0.04 3.23 3.34 2a51A18 TRP 25 HB3 0.01 0.07 -0.05 -0.04 3.23 3.22 2a51A18 TRP 25 HD1 0.05 0.16 -0.02 -0.04 7.22 7.37 2a51A18 TRP 25 HE1 0.04 0.35 0.04 -0.04 10.20 10.58 2a51A18 TRP 25 HE3 -0.04 0.10 -0.42 -0.04 7.59 7.18 2a51A18 TRP 25 HZ2 -1.51 -0.05 -0.11 -0.04 7.44 5.72 2a51A18 TRP 25 HZ3 -0.09 0.05 -0.09 -0.04 7.13 6.96 2a51A18 TRP 25 HH2 -0.46 0.03 -0.14 -0.04 7.19 6.58 2a51A18 ASN 26 H -0.62 -0.11 -0.09 -0.55 8.53 7.17 2a51A18 ASN 26 HA 0.04 0.21 0.40 -0.75 4.76 4.66 2a51A18 ASN 26 HB2 -0.98 0.09 0.04 -0.04 2.88 2.00 2a51A18 ASN 26 HB3 -0.58 -0.16 0.13 -0.04 2.79 2.14 2a51A18 ASN 26 HD21 -0.12 -0.10 -0.04 -0.04 7.03 6.74 2a51A18 ASN 26 HD22 -0.05 -0.16 -0.13 -0.04 7.74 7.35 2a51A18 CYS 27 H -0.09 -0.12 -0.11 -0.55 8.50 7.64 2a51A18 CYS 27 HA 0.02 0.26 0.74 -0.75 4.58 4.84 2a51A18 CYS 27 HB2 0.03 0.09 0.07 -0.04 2.97 3.12 2a51A18 CYS 27 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.88 2a51A18 GLY 28 H -0.01 -0.00 -0.22 -0.55 8.43 7.65 2a51A18 GLY 28 HA2 0.04 0.12 0.29 -0.51 4.01 3.95 2a51A18 GLY 28 HA3 0.03 0.13 0.55 -0.51 4.01 4.22 2a51A18 SER 29 H -0.08 -0.12 0.01 -0.55 8.46 7.73 2a51A18 SER 29 HA -0.04 0.20 0.64 -0.75 4.49 4.54 2a51A18 SER 29 HB2 0.01 0.11 0.03 -0.04 3.95 4.06 2a51A18 SER 29 HB3 -0.46 -0.05 0.03 -0.04 3.93 3.40 2a51A18 LYS 30 H -0.08 0.05 0.21 -0.55 8.42 8.05 2a51A18 LYS 30 HA -0.06 0.08 0.60 -0.75 4.32 4.19 2a51A18 LYS 30 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.83 2a51A18 LYS 30 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.81 2a51A18 LYS 30 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.19 2a51A18 LYS 30 HG3 -0.01 0.03 -0.24 -0.04 1.46 1.19 2a51A18 LYS 30 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2a51A18 LYS 30 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2a51A18 LYS 30 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2a51A18 LYS 30 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2a51A18 GLU 31 H -0.09 -0.13 0.16 -0.55 8.60 8.00 2a51A18 GLU 31 HA 0.00 0.12 0.39 -0.75 4.29 4.05 2a51A18 GLU 31 HB2 0.11 -0.13 0.16 -0.04 2.09 2.19 2a51A18 GLU 31 HB3 0.09 0.08 0.02 -0.04 1.99 2.14 2a51A18 GLU 31 HG2 0.03 0.09 0.06 -0.04 2.34 2.47 2a51A18 GLU 31 HG3 0.01 -0.14 0.13 -0.04 2.34 2.30 2a51A18 HIS 32 H -0.38 -0.08 -0.08 -0.55 8.41 7.33 2a51A18 HIS 32 HA -0.02 0.25 0.68 -0.75 4.63 4.80 2a51A18 HIS 32 HB2 -0.06 -0.07 0.09 -0.04 3.26 3.19 2a51A18 HIS 32 HB3 -0.04 0.09 -0.05 -0.04 3.20 3.16 2a51A18 HIS 32 HD2 -0.11 0.23 -0.26 -0.04 6.97 6.79 2a51A18 HIS 32 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.66 2a51A18 ARG 33 H 0.10 0.17 0.09 -0.55 8.46 8.27 2a51A18 ARG 33 HA -0.05 0.24 0.35 -0.75 4.34 4.12 2a51A18 ARG 33 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 2a51A18 ARG 33 HB3 0.08 -0.03 0.08 -0.04 1.80 1.89 2a51A18 ARG 33 HG2 0.02 0.09 -0.33 -0.04 1.67 1.41 2a51A18 ARG 33 HG3 0.04 0.02 -0.07 -0.04 1.67 1.63 2a51A18 ARG 33 HD2 0.08 0.08 -0.00 -0.04 3.22 3.33 2a51A18 ARG 33 HD3 0.11 -0.06 0.03 -0.04 3.22 3.27 2a51A18 PHE 34 H -0.02 0.35 0.17 -0.55 8.34 8.29 2a51A18 PHE 34 HA -0.39 -0.04 0.37 -0.75 4.62 3.81 2a51A18 PHE 34 HB2 -1.77 -0.18 0.19 -0.04 3.15 1.35 2a51A18 PHE 34 HB3 -0.55 0.14 0.26 -0.04 3.06 2.86 2a51A18 PHE 34 HD2 -0.23 -0.02 0.03 -0.04 7.28 7.02 2a51A18 PHE 34 HE2 -0.08 0.02 -0.04 -0.04 7.38 7.24 2a51A18 PHE 34 HZ -0.05 0.03 -0.05 -0.04 7.32 7.21 2a51A18 ALA 35 H -0.22 0.07 -0.15 -0.55 8.40 7.56 2a51A18 ALA 35 HA -0.90 0.12 0.36 -0.75 4.34 3.16 2a51A18 ALA 35 HB3 -0.15 0.00 0.05 -0.04 1.41 1.27 2a51A18 GLN 36 H -0.15 0.02 -0.29 -0.55 8.47 7.51 2a51A18 GLN 36 HA -0.13 0.09 0.45 -0.75 4.36 4.02 2a51A18 GLN 36 HB2 0.04 -0.00 0.11 -0.04 2.15 2.26 2a51A18 GLN 36 HB3 -0.06 0.01 0.02 -0.04 2.02 1.94 2a51A18 GLN 36 HG2 -0.03 -0.08 0.03 -0.04 2.40 2.27 2a51A18 GLN 36 HG3 0.01 -0.03 0.06 -0.04 2.39 2.38 2a51A18 GLN 36 HE21 -0.08 -0.09 -0.23 -0.04 6.97 6.53 2a51A18 GLN 36 HE22 -0.06 0.03 -0.06 -0.04 7.69 7.56 2a51A18 CYS 37 H -0.15 0.23 -0.26 -0.55 8.50 7.77 2a51A18 CYS 37 HA -0.28 -0.00 0.28 -0.75 4.58 3.82 2a51A18 CYS 37 HB2 0.04 -0.08 -0.02 -0.04 2.97 2.87 2a51A18 CYS 37 HB3 -0.16 0.14 0.03 -0.04 2.97 2.94 2a51A18 PRO 38 HA -0.11 0.18 0.52 -0.51 4.44 4.52 2a51A18 PRO 38 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.19 2a51A18 PRO 38 HB3 -0.09 0.05 0.11 -0.04 2.02 2.05 2a51A18 PRO 38 HG2 -0.08 -0.02 0.05 -0.04 2.03 1.94 2a51A18 PRO 38 HG3 -0.10 0.05 0.06 -0.04 2.03 1.99 2a51A18 PRO 38 HD2 -0.19 -0.02 0.20 -0.04 3.68 3.63 2a51A18 PRO 38 HD3 -0.21 0.23 0.20 -0.04 3.65 3.82 2a51A18 LYS 39 H -0.08 0.03 -0.20 -0.55 8.42 7.62 2a51A18 LYS 39 HA -0.02 0.11 0.14 -0.75 4.32 3.79 2a51A18 LYS 39 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.76 2a51A18 LYS 39 HB3 -0.02 -0.01 -0.07 -0.04 1.79 1.64 2a51A18 LYS 39 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.40 2a51A18 LYS 39 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 2a51A18 LYS 39 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 2a51A18 LYS 39 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2a51A18 LYS 39 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2a51A18 LYS 39 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99