============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 25 1.000 10.355 1.553 -4.812 -99.200 -91.000 HIS 34 0.900 3.669 -4.095 4.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uvsA7 GLY 1 HA2 -0.00 -0.04 0.21 -0.51 4.01 3.66 2uvsA7 GLY 1 HA3 0.01 -0.05 0.13 -0.51 4.01 3.59 2uvsA7 VAL 2 H 0.06 0.15 0.06 -0.55 8.24 7.97 2uvsA7 VAL 2 HA 0.02 0.18 1.09 -0.75 4.13 4.66 2uvsA7 VAL 2 HB 0.06 0.09 0.13 -0.04 2.12 2.36 2uvsA7 VAL 2 HG13 0.03 -0.01 0.01 -0.04 0.97 0.97 2uvsA7 VAL 2 HG23 0.09 -0.03 0.29 -0.04 0.95 1.26 2uvsA7 GLU 3 H -0.03 0.57 0.08 -0.55 8.60 8.68 2uvsA7 GLU 3 HA -0.07 -0.18 0.56 -0.75 4.29 3.85 2uvsA7 GLU 3 HB2 -0.22 0.17 0.08 -0.04 2.09 2.08 2uvsA7 GLU 3 HB3 -0.57 -0.01 0.00 -0.04 1.99 1.38 2uvsA7 GLU 3 HG2 -0.11 -0.09 -0.41 -0.04 2.34 1.69 2uvsA7 GLU 3 HG3 -0.09 0.02 -0.18 -0.04 2.34 2.04 2uvsA7 ILE 4 H -0.04 0.31 -0.00 -0.55 8.25 7.96 2uvsA7 ILE 4 HA -0.02 0.27 0.94 -0.75 4.18 4.61 2uvsA7 ILE 4 HB -0.01 0.06 -0.06 -0.04 1.89 1.84 2uvsA7 ILE 4 HG12 0.00 -0.08 -0.17 -0.04 1.49 1.20 2uvsA7 ILE 4 HG13 -0.00 -0.06 -0.36 -0.04 1.21 0.75 2uvsA7 ILE 4 HG23 -0.00 0.04 -0.27 -0.04 0.93 0.66 2uvsA7 ILE 4 HD13 0.00 0.02 -0.22 -0.04 0.88 0.65 2uvsA7 ASN 5 H -0.02 0.20 0.10 -0.55 8.53 8.26 2uvsA7 ASN 5 HA -0.02 0.03 0.82 -0.75 4.76 4.83 2uvsA7 ASN 5 HB2 -0.01 -0.00 0.22 -0.04 2.88 3.04 2uvsA7 ASN 5 HB3 -0.01 0.07 0.07 -0.04 2.79 2.87 2uvsA7 ASN 5 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 2uvsA7 ASN 5 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 2uvsA7 VAL 6 H -0.01 0.20 0.29 -0.55 8.24 8.17 2uvsA7 VAL 6 HA -0.00 0.14 0.69 -0.75 4.13 4.21 2uvsA7 VAL 6 HB 0.00 -0.04 -0.18 -0.04 2.12 1.86 2uvsA7 VAL 6 HG13 0.00 -0.01 -0.21 -0.04 0.97 0.72 2uvsA7 VAL 6 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.75 2uvsA7 LYS 7 H 0.00 0.14 0.07 -0.55 8.42 8.08 2uvsA7 LYS 7 HA 0.00 0.12 0.60 -0.75 4.32 4.29 2uvsA7 LYS 7 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2uvsA7 LYS 7 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2uvsA7 LYS 7 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 2uvsA7 LYS 7 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 2uvsA7 LYS 7 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2uvsA7 LYS 7 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2uvsA7 LYS 7 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2uvsA7 LYS 7 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 2uvsA7 CYS 8 H 0.01 0.25 0.15 -0.55 8.50 8.36 2uvsA7 CYS 8 HA 0.01 0.18 0.81 -0.75 4.58 4.82 2uvsA7 CYS 8 HB2 0.02 -0.06 -0.09 -0.04 2.97 2.80 2uvsA7 CYS 8 HB3 0.01 0.03 -0.26 -0.04 2.97 2.71 2uvsA7 SER 9 H 0.01 0.22 0.10 -0.55 8.46 8.24 2uvsA7 SER 9 HA 0.01 0.11 0.71 -0.75 4.49 4.57 2uvsA7 SER 9 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 2uvsA7 SER 9 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 2uvsA7 GLY 10 H 0.01 0.13 0.06 -0.55 8.43 8.09 2uvsA7 GLY 10 HA2 0.01 0.11 0.55 -0.51 4.01 4.18 2uvsA7 GLY 10 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 2uvsA7 SER 11 H 0.02 0.14 0.14 -0.55 8.46 8.20 2uvsA7 SER 11 HA 0.03 0.08 0.30 -0.75 4.49 4.14 2uvsA7 SER 11 HB2 0.03 0.05 -0.02 -0.04 3.95 3.97 2uvsA7 SER 11 HB3 0.02 0.02 0.09 -0.04 3.93 4.03 2uvsA7 PRO 12 HA 0.02 0.08 0.34 -0.51 4.44 4.37 2uvsA7 PRO 12 HB2 0.01 0.08 -0.02 -0.04 2.28 2.30 2uvsA7 PRO 12 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2uvsA7 PRO 12 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2uvsA7 PRO 12 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2uvsA7 PRO 12 HD2 0.01 -0.07 0.10 -0.04 3.68 3.68 2uvsA7 PRO 12 HD3 0.02 0.16 0.16 -0.04 3.65 3.94 2uvsA7 GLN 13 H 0.01 0.26 -0.41 -0.55 8.47 7.79 2uvsA7 GLN 13 HA 0.01 0.07 0.46 -0.75 4.36 4.14 2uvsA7 GLN 13 HB2 0.01 0.14 0.14 -0.04 2.15 2.40 2uvsA7 GLN 13 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2uvsA7 GLN 13 HG2 0.01 -0.08 0.09 -0.04 2.40 2.37 2uvsA7 GLN 13 HG3 0.01 -0.02 0.15 -0.04 2.39 2.49 2uvsA7 GLN 13 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.84 2uvsA7 GLN 13 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2uvsA7 CYS 14 H 0.02 0.33 -0.31 -0.55 8.50 7.99 2uvsA7 CYS 14 HA 0.02 0.11 0.63 -0.75 4.58 4.58 2uvsA7 CYS 14 HB2 0.03 -0.07 0.05 -0.04 2.97 2.94 2uvsA7 CYS 14 HB3 0.04 0.13 -0.01 -0.04 2.97 3.09 2uvsA7 LEU 15 H 0.02 0.18 -0.26 -0.55 8.37 7.76 2uvsA7 LEU 15 HA 0.02 0.04 0.34 -0.75 4.35 3.99 2uvsA7 LEU 15 HB2 0.01 0.07 0.20 -0.04 1.64 1.88 2uvsA7 LEU 15 HB3 0.00 -0.00 -0.05 -0.04 1.64 1.55 2uvsA7 LEU 15 HG 0.03 0.04 -0.09 -0.04 1.64 1.59 2uvsA7 LEU 15 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 2uvsA7 LEU 15 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2uvsA7 LYS 16 H 0.01 0.30 -0.46 -0.55 8.42 7.71 2uvsA7 LYS 16 HA -0.00 0.03 0.41 -0.75 4.32 4.01 2uvsA7 LYS 16 HB2 0.00 0.06 0.11 -0.04 1.87 2.01 2uvsA7 LYS 16 HB3 0.00 0.09 0.04 -0.04 1.79 1.89 2uvsA7 LYS 16 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 2uvsA7 LYS 16 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 2uvsA7 LYS 16 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 2uvsA7 LYS 16 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2uvsA7 LYS 16 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.94 2uvsA7 LYS 16 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2uvsA7 PRO 17 HA 0.00 0.04 0.36 -0.51 4.44 4.33 2uvsA7 PRO 17 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 2uvsA7 PRO 17 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 2uvsA7 PRO 17 HG2 0.01 0.23 0.13 -0.04 2.03 2.36 2uvsA7 PRO 17 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2uvsA7 PRO 17 HD2 0.01 -0.13 -0.27 -0.04 3.68 3.25 2uvsA7 PRO 17 HD3 0.00 0.15 0.16 -0.04 3.65 3.93 2uvsA7 CYS 18 H 0.01 0.47 -0.44 -0.55 8.50 7.99 2uvsA7 CYS 18 HA 0.01 0.03 0.28 -0.75 4.58 4.14 2uvsA7 CYS 18 HB2 0.02 0.13 -0.04 -0.04 2.97 3.04 2uvsA7 CYS 18 HB3 0.00 0.06 -0.20 -0.04 2.97 2.79 2uvsA7 LYS 19 H -0.01 0.32 -0.44 -0.55 8.42 7.73 2uvsA7 LYS 19 HA -0.03 0.10 0.48 -0.75 4.32 4.12 2uvsA7 LYS 19 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 2uvsA7 LYS 19 HB3 -0.01 0.09 0.19 -0.04 1.79 2.02 2uvsA7 LYS 19 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.24 2uvsA7 LYS 19 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 2uvsA7 LYS 19 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2uvsA7 LYS 19 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2uvsA7 LYS 19 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.89 2uvsA7 LYS 19 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2uvsA7 ASP 20 H -0.01 0.45 -0.08 -0.55 8.40 8.21 2uvsA7 ASP 20 HA -0.01 0.04 0.43 -0.75 4.63 4.33 2uvsA7 ASP 20 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 2uvsA7 ASP 20 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.69 2uvsA7 ALA 21 H -0.01 0.21 -0.61 -0.55 8.40 7.45 2uvsA7 ALA 21 HA -0.00 0.06 0.47 -0.75 4.34 4.11 2uvsA7 ALA 21 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2uvsA7 GLY 22 H -0.01 0.43 -0.51 -0.55 8.43 7.79 2uvsA7 GLY 22 HA2 -0.01 0.02 0.45 -0.51 4.01 3.95 2uvsA7 GLY 22 HA3 -0.02 0.03 0.31 -0.51 4.01 3.83 2uvsA7 MET 23 H -0.02 0.29 -0.17 -0.55 8.47 8.02 2uvsA7 MET 23 HA -0.02 0.14 0.88 -0.75 4.52 4.77 2uvsA7 MET 23 HB2 0.00 0.02 -0.12 -0.04 2.15 2.01 2uvsA7 MET 23 HB3 0.01 0.08 -0.07 -0.04 2.03 2.01 2uvsA7 MET 23 HG2 0.02 -0.02 -0.12 -0.04 2.63 2.47 2uvsA7 MET 23 HG3 0.01 -0.11 0.13 -0.04 2.56 2.56 2uvsA7 MET 23 HE3 0.01 -0.04 0.06 -0.04 2.10 2.09 2uvsA7 ARG 24 H -0.02 0.22 0.18 -0.55 8.46 8.29 2uvsA7 ARG 24 HA -0.18 0.14 0.88 -0.75 4.34 4.42 2uvsA7 ARG 24 HB2 -0.14 0.02 0.05 -0.04 1.90 1.79 2uvsA7 ARG 24 HB3 -0.67 -0.06 0.05 -0.04 1.80 1.07 2uvsA7 ARG 24 HG2 -0.18 0.10 -0.15 -0.04 1.67 1.40 2uvsA7 ARG 24 HG3 -0.10 -0.03 -0.28 -0.04 1.67 1.22 2uvsA7 ARG 24 HD2 -0.13 -0.01 -0.03 -0.04 3.22 3.01 2uvsA7 ARG 24 HD3 -0.23 -0.02 -0.02 -0.04 3.22 2.90 2uvsA7 PHE 25 H -0.35 0.06 0.09 -0.55 8.34 7.59 2uvsA7 PHE 25 HA 0.00 -0.05 0.41 -0.75 4.62 4.23 2uvsA7 PHE 25 HB2 -0.00 0.26 -0.03 -0.04 3.15 3.33 2uvsA7 PHE 25 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 2uvsA7 PHE 25 HD2 -0.00 0.05 -0.05 -0.04 7.28 7.24 2uvsA7 PHE 25 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 2uvsA7 PHE 25 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 2uvsA7 GLY 26 H 0.17 0.17 0.19 -0.55 8.43 8.41 2uvsA7 GLY 26 HA2 0.08 0.14 0.40 -0.51 4.01 4.12 2uvsA7 GLY 26 HA3 0.09 0.05 0.36 -0.51 4.01 4.00 2uvsA7 LYS 27 H 0.13 0.57 0.31 -0.55 8.42 8.87 2uvsA7 LYS 27 HA 0.04 0.12 0.78 -0.75 4.32 4.51 2uvsA7 LYS 27 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 2uvsA7 LYS 27 HB3 0.01 -0.10 0.20 -0.04 1.79 1.86 2uvsA7 LYS 27 HG2 -0.06 -0.09 -0.58 -0.04 1.46 0.69 2uvsA7 LYS 27 HG3 -0.19 0.02 -0.10 -0.04 1.46 1.16 2uvsA7 LYS 27 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.62 2uvsA7 LYS 27 HD3 -0.01 0.25 -0.04 -0.04 1.68 1.84 2uvsA7 LYS 27 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.84 2uvsA7 LYS 27 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.80 2uvsA7 CYS 28 H 0.06 0.15 0.16 -0.55 8.50 8.32 2uvsA7 CYS 28 HA 0.06 0.22 0.98 -0.75 4.58 5.08 2uvsA7 CYS 28 HB2 0.03 -0.10 -0.12 -0.04 2.97 2.75 2uvsA7 CYS 28 HB3 0.03 0.01 -0.06 -0.04 2.97 2.92 2uvsA7 MET 29 H 0.03 0.34 0.26 -0.55 8.47 8.56 2uvsA7 MET 29 HA 0.04 0.07 0.54 -0.75 4.52 4.42 2uvsA7 MET 29 HB2 0.02 0.13 -0.45 -0.04 2.15 1.81 2uvsA7 MET 29 HB3 0.00 -0.27 0.01 -0.04 2.03 1.73 2uvsA7 MET 29 HG2 0.06 0.13 0.16 -0.04 2.63 2.94 2uvsA7 MET 29 HG3 0.01 0.05 -0.08 -0.04 2.56 2.50 2uvsA7 MET 29 HE3 0.03 0.02 0.02 -0.04 2.10 2.12 2uvsA7 ASN 30 H 0.02 0.18 0.15 -0.55 8.53 8.33 2uvsA7 ASN 30 HA 0.01 0.05 0.37 -0.75 4.76 4.43 2uvsA7 ASN 30 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 2uvsA7 ASN 30 HB3 0.00 0.01 0.02 -0.04 2.79 2.79 2uvsA7 ASN 30 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2uvsA7 ASN 30 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2uvsA7 ARG 31 H 0.00 -0.10 -0.46 -0.55 8.46 7.35 2uvsA7 ARG 31 HA 0.00 0.16 0.61 -0.75 4.34 4.36 2uvsA7 ARG 31 HB2 -0.00 -0.04 -0.04 -0.04 1.90 1.77 2uvsA7 ARG 31 HB3 -0.00 -0.00 0.17 -0.04 1.80 1.92 2uvsA7 ARG 31 HG2 0.00 0.17 0.06 -0.04 1.67 1.86 2uvsA7 ARG 31 HG3 0.00 -0.17 -0.64 -0.04 1.67 0.82 2uvsA7 ARG 31 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2uvsA7 ARG 31 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 2uvsA7 LYS 32 H -0.00 0.12 -0.02 -0.55 8.42 7.96 2uvsA7 LYS 32 HA -0.02 0.13 0.93 -0.75 4.32 4.61 2uvsA7 LYS 32 HB2 -0.03 -0.15 -0.09 -0.04 1.87 1.56 2uvsA7 LYS 32 HB3 -0.06 0.15 -0.07 -0.04 1.79 1.77 2uvsA7 LYS 32 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.32 2uvsA7 LYS 32 HG3 -0.02 0.15 -0.03 -0.04 1.46 1.52 2uvsA7 LYS 32 HD2 -0.02 -0.09 -0.15 -0.04 1.69 1.39 2uvsA7 LYS 32 HD3 -0.04 0.03 -0.10 -0.04 1.68 1.52 2uvsA7 LYS 32 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.88 2uvsA7 LYS 32 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2uvsA7 CYS 33 H -0.03 0.48 0.39 -0.55 8.50 8.79 2uvsA7 CYS 33 HA 0.02 0.14 0.87 -0.75 4.58 4.86 2uvsA7 CYS 33 HB2 -0.00 0.10 0.13 -0.04 2.97 3.15 2uvsA7 CYS 33 HB3 0.01 -0.07 -0.09 -0.04 2.97 2.78 2uvsA7 HIS 34 H 0.10 0.52 0.15 -0.55 8.41 8.64 2uvsA7 HIS 34 HA 0.01 0.19 1.03 -0.75 4.63 5.11 2uvsA7 HIS 34 HB2 0.01 -0.04 -0.26 -0.04 3.26 2.94 2uvsA7 HIS 34 HB3 0.02 -0.13 0.03 -0.04 3.20 3.07 2uvsA7 HIS 34 HD2 0.01 0.41 0.13 -0.04 6.97 7.48 2uvsA7 HIS 34 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.62 2uvsA7 CYS 35 H 0.12 0.37 0.02 -0.55 8.50 8.47 2uvsA7 CYS 35 HA 0.09 0.23 1.01 -0.75 4.58 5.15 2uvsA7 CYS 35 HB2 0.04 -0.07 -0.18 -0.04 2.97 2.73 2uvsA7 CYS 35 HB3 0.05 0.05 -0.15 -0.04 2.97 2.88 2uvsA7 THR 36 H 0.09 0.57 0.16 -0.55 8.28 8.55 2uvsA7 THR 36 HA 0.07 0.19 0.99 -0.75 4.39 4.88 2uvsA7 THR 36 HB 0.06 -0.07 -0.13 -0.04 4.32 4.14 2uvsA7 THR 36 HG23 0.16 0.08 0.07 -0.04 1.22 1.48 2uvsA7 PRO 37 HA 0.04 0.02 0.52 -0.51 4.44 4.51 2uvsA7 PRO 37 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.23 2uvsA7 PRO 37 HB3 0.02 0.04 0.06 -0.04 2.02 2.11 2uvsA7 PRO 37 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 2uvsA7 PRO 37 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 2uvsA7 PRO 37 HD2 0.05 0.11 0.23 -0.04 3.68 4.02 2uvsA7 PRO 37 HD3 0.05 0.13 -0.02 -0.04 3.65 3.77 2uvsA7 LYS 38 H 0.03 0.11 0.11 -0.55 8.42 8.11 2uvsA7 LYS 38 HA 0.05 0.09 0.17 -0.75 4.32 3.88 2uvsA7 LYS 38 HB2 0.03 0.02 0.12 -0.04 1.87 1.99 2uvsA7 LYS 38 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 2uvsA7 LYS 38 HG2 0.02 0.01 0.05 -0.04 1.46 1.51 2uvsA7 LYS 38 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 2uvsA7 LYS 38 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2uvsA7 LYS 38 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2uvsA7 LYS 38 HE2 0.02 0.00 0.02 -0.04 2.99 2.98 2uvsA7 LYS 38 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97