============================================================================= 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 10.562 1.385 -4.918 -99.200 -91.000 HIS 34 0.900 3.513 -4.613 4.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uvsA16 GLY 1 HA2 -0.02 -0.04 0.20 -0.51 4.01 3.64 2uvsA16 GLY 1 HA3 -0.01 -0.05 0.13 -0.51 4.01 3.57 2uvsA16 VAL 2 H -0.00 0.14 0.06 -0.55 8.24 7.89 2uvsA16 VAL 2 HA -0.01 0.19 1.10 -0.75 4.13 4.64 2uvsA16 VAL 2 HB 0.02 0.17 0.19 -0.04 2.12 2.45 2uvsA16 VAL 2 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 2uvsA16 VAL 2 HG23 0.03 -0.00 0.25 -0.04 0.95 1.19 2uvsA16 GLU 3 H -0.05 0.56 0.06 -0.55 8.60 8.62 2uvsA16 GLU 3 HA -0.13 -0.01 0.50 -0.75 4.29 3.89 2uvsA16 GLU 3 HB2 -0.17 0.04 0.03 -0.04 2.09 1.95 2uvsA16 GLU 3 HB3 -0.31 0.04 -0.07 -0.04 1.99 1.62 2uvsA16 GLU 3 HG2 -0.07 0.04 -0.29 -0.04 2.34 1.98 2uvsA16 GLU 3 HG3 -0.07 -0.03 -0.22 -0.04 2.34 1.98 2uvsA16 ILE 4 H -0.06 0.29 0.09 -0.55 8.25 8.01 2uvsA16 ILE 4 HA -0.03 0.24 0.81 -0.75 4.18 4.44 2uvsA16 ILE 4 HB -0.01 0.05 -0.15 -0.04 1.89 1.74 2uvsA16 ILE 4 HG12 -0.01 -0.09 -0.14 -0.04 1.49 1.21 2uvsA16 ILE 4 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.01 2uvsA16 ILE 4 HG23 -0.01 0.07 -0.06 -0.04 0.93 0.89 2uvsA16 ILE 4 HD13 -0.01 0.03 -0.46 -0.04 0.88 0.40 2uvsA16 ASN 5 H -0.02 0.19 0.11 -0.55 8.53 8.26 2uvsA16 ASN 5 HA -0.02 0.08 0.75 -0.75 4.76 4.82 2uvsA16 ASN 5 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.95 2uvsA16 ASN 5 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 2uvsA16 ASN 5 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 2uvsA16 ASN 5 HD22 -0.00 0.00 0.01 -0.04 7.74 7.70 2uvsA16 VAL 6 H -0.01 0.25 0.31 -0.55 8.24 8.24 2uvsA16 VAL 6 HA -0.00 0.14 0.73 -0.75 4.13 4.25 2uvsA16 VAL 6 HB -0.00 -0.02 -0.34 -0.04 2.12 1.72 2uvsA16 VAL 6 HG13 0.01 0.01 -0.30 -0.04 0.97 0.65 2uvsA16 VAL 6 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2uvsA16 LYS 7 H 0.00 0.15 0.08 -0.55 8.42 8.10 2uvsA16 LYS 7 HA 0.00 0.10 0.68 -0.75 4.32 4.35 2uvsA16 LYS 7 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 2uvsA16 LYS 7 HB3 0.00 0.00 0.11 -0.04 1.79 1.87 2uvsA16 LYS 7 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.39 2uvsA16 LYS 7 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 2uvsA16 LYS 7 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 2uvsA16 LYS 7 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2uvsA16 LYS 7 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2uvsA16 LYS 7 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2uvsA16 CYS 8 H 0.01 0.19 0.18 -0.55 8.50 8.33 2uvsA16 CYS 8 HA 0.01 0.20 0.81 -0.75 4.58 4.84 2uvsA16 CYS 8 HB2 0.02 -0.03 -0.08 -0.04 2.97 2.84 2uvsA16 CYS 8 HB3 0.02 0.04 -0.28 -0.04 2.97 2.71 2uvsA16 SER 9 H 0.01 0.25 0.09 -0.55 8.46 8.27 2uvsA16 SER 9 HA 0.01 0.07 0.63 -0.75 4.49 4.44 2uvsA16 SER 9 HB2 0.01 0.01 -0.22 -0.04 3.95 3.70 2uvsA16 SER 9 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 2uvsA16 GLY 10 H 0.01 0.12 0.06 -0.55 8.43 8.08 2uvsA16 GLY 10 HA2 0.01 0.11 0.50 -0.51 4.01 4.12 2uvsA16 GLY 10 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 2uvsA16 SER 11 H 0.01 0.15 0.16 -0.55 8.46 8.23 2uvsA16 SER 11 HA 0.02 0.05 0.38 -0.75 4.49 4.19 2uvsA16 SER 11 HB2 0.02 0.06 0.04 -0.04 3.95 4.04 2uvsA16 SER 11 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 2uvsA16 PRO 12 HA 0.01 0.09 0.33 -0.51 4.44 4.35 2uvsA16 PRO 12 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2uvsA16 PRO 12 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 2uvsA16 PRO 12 HG2 0.01 0.08 0.07 -0.04 2.03 2.14 2uvsA16 PRO 12 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2uvsA16 PRO 12 HD2 0.01 0.07 0.08 -0.04 3.68 3.80 2uvsA16 PRO 12 HD3 0.01 0.08 0.22 -0.04 3.65 3.92 2uvsA16 GLN 13 H 0.01 0.23 -0.40 -0.55 8.47 7.76 2uvsA16 GLN 13 HA 0.01 0.06 0.42 -0.75 4.36 4.09 2uvsA16 GLN 13 HB2 0.01 0.11 0.20 -0.04 2.15 2.42 2uvsA16 GLN 13 HB3 0.01 -0.09 0.10 -0.04 2.02 2.00 2uvsA16 GLN 13 HG2 0.01 -0.09 0.08 -0.04 2.40 2.36 2uvsA16 GLN 13 HG3 0.01 0.02 0.13 -0.04 2.39 2.51 2uvsA16 GLN 13 HE21 0.00 0.00 0.05 -0.04 6.97 6.98 2uvsA16 GLN 13 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2uvsA16 CYS 14 H 0.02 0.35 -0.34 -0.55 8.50 7.98 2uvsA16 CYS 14 HA 0.02 0.11 0.61 -0.75 4.58 4.57 2uvsA16 CYS 14 HB2 0.03 0.03 -0.07 -0.04 2.97 2.92 2uvsA16 CYS 14 HB3 0.04 0.03 -0.11 -0.04 2.97 2.89 2uvsA16 LEU 15 H 0.01 0.22 -0.32 -0.55 8.37 7.74 2uvsA16 LEU 15 HA 0.01 0.02 0.34 -0.75 4.35 3.97 2uvsA16 LEU 15 HB2 0.00 0.00 0.20 -0.04 1.64 1.81 2uvsA16 LEU 15 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 2uvsA16 LEU 15 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 2uvsA16 LEU 15 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 2uvsA16 LEU 15 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2uvsA16 LYS 16 H 0.00 0.30 -0.46 -0.55 8.42 7.70 2uvsA16 LYS 16 HA -0.01 0.03 0.40 -0.75 4.32 3.99 2uvsA16 LYS 16 HB2 0.00 0.12 0.14 -0.04 1.87 2.09 2uvsA16 LYS 16 HB3 0.00 0.02 -0.01 -0.04 1.79 1.77 2uvsA16 LYS 16 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 2uvsA16 LYS 16 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.39 2uvsA16 LYS 16 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2uvsA16 LYS 16 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2uvsA16 LYS 16 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2uvsA16 LYS 16 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2uvsA16 PRO 17 HA 0.00 0.04 0.36 -0.51 4.44 4.34 2uvsA16 PRO 17 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 2uvsA16 PRO 17 HB3 0.00 0.00 0.05 -0.04 2.02 2.04 2uvsA16 PRO 17 HG2 0.01 0.23 0.14 -0.04 2.03 2.37 2uvsA16 PRO 17 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2uvsA16 PRO 17 HD2 0.01 -0.11 -0.21 -0.04 3.68 3.33 2uvsA16 PRO 17 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 2uvsA16 CYS 18 H 0.01 0.46 -0.41 -0.55 8.50 8.01 2uvsA16 CYS 18 HA 0.01 0.04 0.30 -0.75 4.58 4.17 2uvsA16 CYS 18 HB2 0.02 0.14 -0.02 -0.04 2.97 3.06 2uvsA16 CYS 18 HB3 0.00 0.04 -0.21 -0.04 2.97 2.76 2uvsA16 LYS 19 H -0.01 0.33 -0.43 -0.55 8.42 7.76 2uvsA16 LYS 19 HA -0.02 0.08 0.45 -0.75 4.32 4.08 2uvsA16 LYS 19 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 2uvsA16 LYS 19 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 2uvsA16 LYS 19 HG2 -0.02 -0.01 -0.15 -0.04 1.46 1.24 2uvsA16 LYS 19 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.41 2uvsA16 LYS 19 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2uvsA16 LYS 19 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2uvsA16 LYS 19 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2uvsA16 LYS 19 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2uvsA16 ASP 20 H -0.01 0.41 -0.14 -0.55 8.40 8.12 2uvsA16 ASP 20 HA -0.01 0.06 0.49 -0.75 4.63 4.41 2uvsA16 ASP 20 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 2uvsA16 ASP 20 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.71 2uvsA16 ALA 21 H -0.00 0.21 -0.53 -0.55 8.40 7.53 2uvsA16 ALA 21 HA -0.00 0.06 0.47 -0.75 4.34 4.12 2uvsA16 ALA 21 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2uvsA16 GLY 22 H -0.01 0.33 -0.56 -0.55 8.43 7.64 2uvsA16 GLY 22 HA2 -0.00 0.02 0.43 -0.51 4.01 3.95 2uvsA16 GLY 22 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2uvsA16 MET 23 H -0.00 0.26 -0.21 -0.55 8.47 7.97 2uvsA16 MET 23 HA 0.01 0.14 0.86 -0.75 4.52 4.77 2uvsA16 MET 23 HB2 0.01 0.01 -0.10 -0.04 2.15 2.03 2uvsA16 MET 23 HB3 0.03 0.04 0.01 -0.04 2.03 2.07 2uvsA16 MET 23 HG2 0.01 0.14 -0.30 -0.04 2.63 2.43 2uvsA16 MET 23 HG3 0.02 -0.03 -0.13 -0.04 2.56 2.38 2uvsA16 MET 23 HE3 0.01 0.06 -0.08 -0.04 2.10 2.05 2uvsA16 ARG 24 H 0.03 0.24 0.18 -0.55 8.46 8.36 2uvsA16 ARG 24 HA -0.11 0.14 0.88 -0.75 4.34 4.49 2uvsA16 ARG 24 HB2 0.05 0.03 0.05 -0.04 1.90 1.99 2uvsA16 ARG 24 HB3 -0.33 -0.06 0.05 -0.04 1.80 1.41 2uvsA16 ARG 24 HG2 -0.11 0.05 -0.10 -0.04 1.67 1.46 2uvsA16 ARG 24 HG3 -0.03 -0.02 -0.36 -0.04 1.67 1.22 2uvsA16 ARG 24 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2uvsA16 ARG 24 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.04 2uvsA16 PHE 25 H -0.33 0.06 0.09 -0.55 8.34 7.61 2uvsA16 PHE 25 HA 0.01 -0.06 0.41 -0.75 4.62 4.22 2uvsA16 PHE 25 HB2 0.01 0.26 -0.03 -0.04 3.15 3.35 2uvsA16 PHE 25 HB3 0.01 -0.00 0.03 -0.04 3.06 3.05 2uvsA16 PHE 25 HD2 0.00 0.04 -0.07 -0.04 7.28 7.21 2uvsA16 PHE 25 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.32 2uvsA16 PHE 25 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2uvsA16 GLY 26 H 0.16 0.15 0.17 -0.55 8.43 8.37 2uvsA16 GLY 26 HA2 0.08 0.09 0.34 -0.51 4.01 4.01 2uvsA16 GLY 26 HA3 0.11 0.08 0.45 -0.51 4.01 4.14 2uvsA16 LYS 27 H 0.12 0.79 0.38 -0.55 8.42 9.16 2uvsA16 LYS 27 HA 0.04 0.06 0.59 -0.75 4.32 4.26 2uvsA16 LYS 27 HB2 -0.01 -0.01 -0.18 -0.04 1.87 1.63 2uvsA16 LYS 27 HB3 -0.03 0.05 0.02 -0.04 1.79 1.78 2uvsA16 LYS 27 HG2 -0.04 -0.05 0.08 -0.04 1.46 1.41 2uvsA16 LYS 27 HG3 0.01 0.18 0.24 -0.04 1.46 1.85 2uvsA16 LYS 27 HD2 -0.03 0.04 -0.17 -0.04 1.69 1.48 2uvsA16 LYS 27 HD3 -0.16 -0.00 -0.10 -0.04 1.68 1.37 2uvsA16 LYS 27 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 2uvsA16 LYS 27 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2uvsA16 CYS 28 H 0.04 0.17 0.16 -0.55 8.50 8.31 2uvsA16 CYS 28 HA 0.08 0.20 1.04 -0.75 4.58 5.14 2uvsA16 CYS 28 HB2 0.04 0.03 -0.09 -0.04 2.97 2.90 2uvsA16 CYS 28 HB3 0.03 -0.10 -0.18 -0.04 2.97 2.68 2uvsA16 MET 29 H 0.06 0.80 0.35 -0.55 8.47 9.13 2uvsA16 MET 29 HA 0.05 0.06 0.65 -0.75 4.52 4.52 2uvsA16 MET 29 HB2 0.07 -0.03 0.02 -0.04 2.15 2.17 2uvsA16 MET 29 HB3 0.16 0.05 -0.26 -0.04 2.03 1.93 2uvsA16 MET 29 HG2 0.10 0.01 -0.54 -0.04 2.63 2.17 2uvsA16 MET 29 HG3 0.04 -0.10 -0.24 -0.04 2.56 2.21 2uvsA16 MET 29 HE3 0.03 0.01 -0.13 -0.04 2.10 1.97 2uvsA16 ASN 30 H 0.03 0.14 0.12 -0.55 8.53 8.27 2uvsA16 ASN 30 HA 0.02 0.00 0.41 -0.75 4.76 4.43 2uvsA16 ASN 30 HB2 0.01 -0.01 0.18 -0.04 2.88 3.03 2uvsA16 ASN 30 HB3 0.02 0.03 0.20 -0.04 2.79 2.99 2uvsA16 ASN 30 HD21 0.01 -0.03 0.06 -0.04 7.03 7.03 2uvsA16 ASN 30 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2uvsA16 ARG 31 H 0.01 0.12 0.35 -0.55 8.46 8.39 2uvsA16 ARG 31 HA 0.01 -0.05 0.44 -0.75 4.34 3.99 2uvsA16 ARG 31 HB2 0.00 0.24 0.24 -0.04 1.90 2.35 2uvsA16 ARG 31 HB3 0.00 -0.04 0.19 -0.04 1.80 1.90 2uvsA16 ARG 31 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 2uvsA16 ARG 31 HG3 0.01 -0.10 -0.45 -0.04 1.67 1.08 2uvsA16 ARG 31 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 2uvsA16 ARG 31 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2uvsA16 LYS 32 H 0.02 0.67 -0.31 -0.55 8.42 8.24 2uvsA16 LYS 32 HA -0.01 0.06 1.00 -0.75 4.32 4.63 2uvsA16 LYS 32 HB2 -0.00 -0.01 -0.19 -0.04 1.87 1.63 2uvsA16 LYS 32 HB3 -0.04 0.07 -0.05 -0.04 1.79 1.73 2uvsA16 LYS 32 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.28 2uvsA16 LYS 32 HG3 -0.01 0.15 -0.05 -0.04 1.46 1.51 2uvsA16 LYS 32 HD2 -0.01 0.04 -0.15 -0.04 1.69 1.53 2uvsA16 LYS 32 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.51 2uvsA16 LYS 32 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2uvsA16 LYS 32 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 2uvsA16 CYS 33 H -0.03 0.43 0.35 -0.55 8.50 8.71 2uvsA16 CYS 33 HA 0.04 0.10 0.95 -0.75 4.58 4.91 2uvsA16 CYS 33 HB2 0.00 -0.01 0.06 -0.04 2.97 2.98 2uvsA16 CYS 33 HB3 -0.01 -0.10 -0.02 -0.04 2.97 2.80 2uvsA16 HIS 34 H 0.11 0.70 0.31 -0.55 8.41 8.99 2uvsA16 HIS 34 HA 0.01 0.23 0.92 -0.75 4.63 5.03 2uvsA16 HIS 34 HB2 0.02 -0.14 -0.18 -0.04 3.26 2.92 2uvsA16 HIS 34 HB3 0.02 0.00 -0.10 -0.04 3.20 3.08 2uvsA16 HIS 34 HD2 0.01 -0.06 -0.43 -0.04 6.97 6.45 2uvsA16 HIS 34 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 2uvsA16 CYS 35 H 0.03 0.42 0.03 -0.55 8.50 8.43 2uvsA16 CYS 35 HA 0.08 0.20 0.98 -0.75 4.58 5.08 2uvsA16 CYS 35 HB2 0.02 -0.06 -0.15 -0.04 2.97 2.74 2uvsA16 CYS 35 HB3 0.03 0.06 -0.16 -0.04 2.97 2.86 2uvsA16 THR 36 H 0.09 0.58 0.17 -0.55 8.28 8.57 2uvsA16 THR 36 HA 0.06 0.20 1.03 -0.75 4.39 4.92 2uvsA16 THR 36 HB 0.07 -0.09 -0.09 -0.04 4.32 4.17 2uvsA16 THR 36 HG23 0.15 0.07 0.12 -0.04 1.22 1.52 2uvsA16 PRO 37 HA 0.04 0.01 0.52 -0.51 4.44 4.50 2uvsA16 PRO 37 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 2uvsA16 PRO 37 HB3 0.02 0.03 0.05 -0.04 2.02 2.09 2uvsA16 PRO 37 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2uvsA16 PRO 37 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2uvsA16 PRO 37 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 2uvsA16 PRO 37 HD3 0.03 0.18 0.02 -0.04 3.65 3.84 2uvsA16 LYS 38 H 0.04 0.09 0.11 -0.55 8.42 8.10 2uvsA16 LYS 38 HA 0.05 0.09 0.17 -0.75 4.32 3.87 2uvsA16 LYS 38 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 2uvsA16 LYS 38 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2uvsA16 LYS 38 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2uvsA16 LYS 38 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 2uvsA16 LYS 38 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 2uvsA16 LYS 38 HD3 0.02 0.00 0.03 -0.04 1.68 1.68 2uvsA16 LYS 38 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 2uvsA16 LYS 38 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97