============================================================================= 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 10.476 1.541 -4.827 -99.200 -91.000 HIS 34 0.900 3.464 -3.809 5.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uvsA12 GLY 1 HA2 -0.02 -0.04 0.21 -0.51 4.01 3.64 2uvsA12 GLY 1 HA3 -0.04 -0.05 0.12 -0.51 4.01 3.54 2uvsA12 VAL 2 H -0.11 0.15 0.06 -0.55 8.24 7.79 2uvsA12 VAL 2 HA -0.08 0.18 1.10 -0.75 4.13 4.57 2uvsA12 VAL 2 HB -0.07 0.15 0.19 -0.04 2.12 2.35 2uvsA12 VAL 2 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 2uvsA12 VAL 2 HG23 -0.09 -0.02 0.26 -0.04 0.95 1.07 2uvsA12 GLU 3 H -0.10 0.57 0.08 -0.55 8.60 8.60 2uvsA12 GLU 3 HA -0.16 -0.15 0.58 -0.75 4.29 3.81 2uvsA12 GLU 3 HB2 0.01 0.15 0.08 -0.04 2.09 2.28 2uvsA12 GLU 3 HB3 -0.34 -0.01 -0.01 -0.04 1.99 1.60 2uvsA12 GLU 3 HG2 -0.10 -0.04 -0.41 -0.04 2.34 1.75 2uvsA12 GLU 3 HG3 -0.03 -0.02 -0.20 -0.04 2.34 2.06 2uvsA12 ILE 4 H -0.01 0.34 0.03 -0.55 8.25 8.07 2uvsA12 ILE 4 HA -0.01 0.25 0.89 -0.75 4.18 4.56 2uvsA12 ILE 4 HB -0.00 0.05 -0.15 -0.04 1.89 1.74 2uvsA12 ILE 4 HG12 0.01 -0.09 -0.12 -0.04 1.49 1.24 2uvsA12 ILE 4 HG13 0.00 0.06 -0.21 -0.04 1.21 1.02 2uvsA12 ILE 4 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 2uvsA12 ILE 4 HD13 -0.02 0.00 -0.42 -0.04 0.88 0.40 2uvsA12 ASN 5 H 0.00 0.19 0.10 -0.55 8.53 8.29 2uvsA12 ASN 5 HA 0.02 0.01 0.78 -0.75 4.76 4.81 2uvsA12 ASN 5 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 2uvsA12 ASN 5 HB3 0.01 0.00 0.21 -0.04 2.79 2.96 2uvsA12 ASN 5 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 2uvsA12 ASN 5 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2uvsA12 VAL 6 H 0.02 0.20 0.31 -0.55 8.24 8.22 2uvsA12 VAL 6 HA 0.01 0.14 0.69 -0.75 4.13 4.21 2uvsA12 VAL 6 HB 0.01 -0.03 -0.15 -0.04 2.12 1.91 2uvsA12 VAL 6 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 2uvsA12 VAL 6 HG23 0.01 0.05 -0.20 -0.04 0.95 0.76 2uvsA12 LYS 7 H 0.01 0.14 0.07 -0.55 8.42 8.09 2uvsA12 LYS 7 HA 0.01 0.12 0.59 -0.75 4.32 4.29 2uvsA12 LYS 7 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2uvsA12 LYS 7 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 2uvsA12 LYS 7 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 2uvsA12 LYS 7 HG3 0.01 0.08 -0.04 -0.04 1.46 1.47 2uvsA12 LYS 7 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 2uvsA12 LYS 7 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 2uvsA12 LYS 7 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2uvsA12 LYS 7 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 2uvsA12 CYS 8 H 0.01 0.26 0.15 -0.55 8.50 8.37 2uvsA12 CYS 8 HA 0.01 0.17 0.82 -0.75 4.58 4.82 2uvsA12 CYS 8 HB2 0.01 -0.07 -0.10 -0.04 2.97 2.77 2uvsA12 CYS 8 HB3 0.02 0.04 -0.27 -0.04 2.97 2.72 2uvsA12 SER 9 H 0.01 0.22 0.10 -0.55 8.46 8.24 2uvsA12 SER 9 HA 0.00 0.11 0.68 -0.75 4.49 4.52 2uvsA12 SER 9 HB2 0.00 0.00 -0.17 -0.04 3.95 3.74 2uvsA12 SER 9 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 2uvsA12 GLY 10 H 0.00 0.13 0.06 -0.55 8.43 8.08 2uvsA12 GLY 10 HA2 0.00 0.13 0.59 -0.51 4.01 4.22 2uvsA12 GLY 10 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 2uvsA12 SER 11 H 0.00 0.15 0.14 -0.55 8.46 8.20 2uvsA12 SER 11 HA 0.01 0.07 0.32 -0.75 4.49 4.15 2uvsA12 SER 11 HB2 0.01 0.05 -0.02 -0.04 3.95 3.96 2uvsA12 SER 11 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2uvsA12 PRO 12 HA -0.01 0.08 0.33 -0.51 4.44 4.34 2uvsA12 PRO 12 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 2uvsA12 PRO 12 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2uvsA12 PRO 12 HG2 -0.00 0.04 0.02 -0.04 2.03 2.04 2uvsA12 PRO 12 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 2uvsA12 PRO 12 HD2 0.00 -0.08 0.10 -0.04 3.68 3.66 2uvsA12 PRO 12 HD3 -0.00 0.16 0.15 -0.04 3.65 3.92 2uvsA12 GLN 13 H 0.00 0.25 -0.47 -0.55 8.47 7.70 2uvsA12 GLN 13 HA 0.00 0.08 0.45 -0.75 4.36 4.13 2uvsA12 GLN 13 HB2 0.00 0.22 0.11 -0.04 2.15 2.44 2uvsA12 GLN 13 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 2uvsA12 GLN 13 HG2 0.00 -0.01 0.16 -0.04 2.40 2.52 2uvsA12 GLN 13 HG3 0.00 -0.01 0.08 -0.04 2.39 2.41 2uvsA12 GLN 13 HE21 -0.00 -0.13 0.01 -0.04 6.97 6.81 2uvsA12 GLN 13 HE22 0.00 0.42 0.11 -0.04 7.69 8.18 2uvsA12 CYS 14 H 0.01 0.32 -0.28 -0.55 8.50 8.00 2uvsA12 CYS 14 HA 0.01 0.10 0.55 -0.75 4.58 4.49 2uvsA12 CYS 14 HB2 0.02 -0.06 0.05 -0.04 2.97 2.94 2uvsA12 CYS 14 HB3 0.03 0.09 -0.04 -0.04 2.97 3.01 2uvsA12 LEU 15 H 0.00 0.19 -0.33 -0.55 8.37 7.68 2uvsA12 LEU 15 HA -0.01 0.03 0.32 -0.75 4.35 3.94 2uvsA12 LEU 15 HB2 -0.01 0.05 0.18 -0.04 1.64 1.83 2uvsA12 LEU 15 HB3 -0.03 0.00 -0.05 -0.04 1.64 1.52 2uvsA12 LEU 15 HG -0.01 0.03 -0.10 -0.04 1.64 1.52 2uvsA12 LEU 15 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 2uvsA12 LEU 15 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2uvsA12 LYS 16 H -0.00 0.32 -0.45 -0.55 8.42 7.73 2uvsA12 LYS 16 HA -0.01 0.02 0.40 -0.75 4.32 3.97 2uvsA12 LYS 16 HB2 -0.00 0.17 0.16 -0.04 1.87 2.16 2uvsA12 LYS 16 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.71 2uvsA12 LYS 16 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.41 2uvsA12 LYS 16 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 2uvsA12 LYS 16 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2uvsA12 LYS 16 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2uvsA12 LYS 16 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2uvsA12 LYS 16 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2uvsA12 PRO 17 HA -0.00 0.03 0.37 -0.51 4.44 4.33 2uvsA12 PRO 17 HB2 0.01 0.08 -0.02 -0.04 2.28 2.30 2uvsA12 PRO 17 HB3 0.00 -0.01 0.01 -0.04 2.02 1.99 2uvsA12 PRO 17 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 2uvsA12 PRO 17 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 2uvsA12 PRO 17 HD2 0.00 -0.00 -0.16 -0.04 3.68 3.48 2uvsA12 PRO 17 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2uvsA12 CYS 18 H 0.00 0.45 -0.45 -0.55 8.50 7.96 2uvsA12 CYS 18 HA 0.00 0.02 0.29 -0.75 4.58 4.14 2uvsA12 CYS 18 HB2 0.01 0.15 -0.03 -0.04 2.97 3.06 2uvsA12 CYS 18 HB3 -0.00 0.05 -0.19 -0.04 2.97 2.79 2uvsA12 LYS 19 H -0.01 0.36 -0.43 -0.55 8.42 7.79 2uvsA12 LYS 19 HA -0.02 0.06 0.45 -0.75 4.32 4.06 2uvsA12 LYS 19 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 2uvsA12 LYS 19 HB3 -0.01 0.14 0.21 -0.04 1.79 2.08 2uvsA12 LYS 19 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 2uvsA12 LYS 19 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 2uvsA12 LYS 19 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2uvsA12 LYS 19 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2uvsA12 LYS 19 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2uvsA12 LYS 19 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2uvsA12 ASP 20 H -0.01 0.37 -0.12 -0.55 8.40 8.11 2uvsA12 ASP 20 HA -0.00 0.06 0.49 -0.75 4.63 4.42 2uvsA12 ASP 20 HB2 -0.00 0.01 0.11 -0.04 2.71 2.78 2uvsA12 ASP 20 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 2uvsA12 ALA 21 H -0.00 0.20 -0.57 -0.55 8.40 7.48 2uvsA12 ALA 21 HA -0.00 0.06 0.47 -0.75 4.34 4.11 2uvsA12 ALA 21 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2uvsA12 GLY 22 H -0.00 0.35 -0.54 -0.55 8.43 7.70 2uvsA12 GLY 22 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2uvsA12 GLY 22 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2uvsA12 MET 23 H 0.00 0.25 -0.27 -0.55 8.47 7.91 2uvsA12 MET 23 HA 0.03 0.14 0.89 -0.75 4.52 4.82 2uvsA12 MET 23 HB2 0.02 -0.01 -0.12 -0.04 2.15 2.00 2uvsA12 MET 23 HB3 0.04 0.05 0.00 -0.04 2.03 2.09 2uvsA12 MET 23 HG2 0.01 0.19 -0.30 -0.04 2.63 2.49 2uvsA12 MET 23 HG3 0.01 -0.04 -0.13 -0.04 2.56 2.36 2uvsA12 MET 23 HE3 0.01 0.04 -0.04 -0.04 2.10 2.07 2uvsA12 ARG 24 H 0.09 0.22 0.19 -0.55 8.46 8.40 2uvsA12 ARG 24 HA -0.06 0.15 0.90 -0.75 4.34 4.57 2uvsA12 ARG 24 HB2 0.29 0.02 0.05 -0.04 1.90 2.22 2uvsA12 ARG 24 HB3 -0.16 -0.07 0.06 -0.04 1.80 1.59 2uvsA12 ARG 24 HG2 -0.04 0.07 -0.14 -0.04 1.67 1.52 2uvsA12 ARG 24 HG3 0.04 -0.03 -0.28 -0.04 1.67 1.36 2uvsA12 ARG 24 HD2 0.14 -0.01 -0.03 -0.04 3.22 3.29 2uvsA12 ARG 24 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 2uvsA12 PHE 25 H -0.31 0.06 0.09 -0.55 8.34 7.63 2uvsA12 PHE 25 HA 0.01 -0.06 0.41 -0.75 4.62 4.23 2uvsA12 PHE 25 HB2 0.01 0.26 0.03 -0.04 3.15 3.41 2uvsA12 PHE 25 HB3 0.02 -0.02 0.05 -0.04 3.06 3.07 2uvsA12 PHE 25 HD2 0.01 0.03 -0.19 -0.04 7.28 7.09 2uvsA12 PHE 25 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 2uvsA12 PHE 25 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 2uvsA12 GLY 26 H 0.14 0.17 0.19 -0.55 8.43 8.38 2uvsA12 GLY 26 HA2 0.08 0.12 0.38 -0.51 4.01 4.08 2uvsA12 GLY 26 HA3 0.12 0.06 0.42 -0.51 4.01 4.09 2uvsA12 LYS 27 H 0.13 0.71 0.35 -0.55 8.42 9.06 2uvsA12 LYS 27 HA 0.05 0.11 0.78 -0.75 4.32 4.51 2uvsA12 LYS 27 HB2 0.02 0.03 -0.00 -0.04 1.87 1.87 2uvsA12 LYS 27 HB3 -0.03 -0.07 0.18 -0.04 1.79 1.83 2uvsA12 LYS 27 HG2 0.10 -0.08 -0.61 -0.04 1.46 0.83 2uvsA12 LYS 27 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 2uvsA12 LYS 27 HD2 0.02 -0.08 0.10 -0.04 1.69 1.68 2uvsA12 LYS 27 HD3 0.06 0.23 0.01 -0.04 1.68 1.94 2uvsA12 LYS 27 HE2 0.04 0.01 -0.05 -0.04 2.99 2.94 2uvsA12 LYS 27 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2uvsA12 CYS 28 H -0.00 0.14 0.16 -0.55 8.50 8.25 2uvsA12 CYS 28 HA 0.03 0.22 1.00 -0.75 4.58 5.09 2uvsA12 CYS 28 HB2 0.01 -0.09 -0.10 -0.04 2.97 2.74 2uvsA12 CYS 28 HB3 0.00 0.01 -0.07 -0.04 2.97 2.88 2uvsA12 MET 29 H 0.01 0.35 0.26 -0.55 8.47 8.55 2uvsA12 MET 29 HA -0.01 0.07 0.54 -0.75 4.52 4.36 2uvsA12 MET 29 HB2 0.03 0.10 -0.44 -0.04 2.15 1.79 2uvsA12 MET 29 HB3 0.02 -0.25 -0.01 -0.04 2.03 1.76 2uvsA12 MET 29 HG2 -0.03 0.05 0.18 -0.04 2.63 2.79 2uvsA12 MET 29 HG3 -0.02 0.06 -0.06 -0.04 2.56 2.51 2uvsA12 MET 29 HE3 -0.01 0.02 0.03 -0.04 2.10 2.09 2uvsA12 ASN 30 H -0.00 0.17 0.15 -0.55 8.53 8.30 2uvsA12 ASN 30 HA 0.00 0.05 0.37 -0.75 4.76 4.43 2uvsA12 ASN 30 HB2 -0.00 -0.01 0.17 -0.04 2.88 3.00 2uvsA12 ASN 30 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 2uvsA12 ASN 30 HD21 0.00 0.01 -0.11 -0.04 7.03 6.89 2uvsA12 ASN 30 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 2uvsA12 ARG 31 H 0.01 -0.09 -0.41 -0.55 8.46 7.42 2uvsA12 ARG 31 HA 0.01 0.17 0.66 -0.75 4.34 4.42 2uvsA12 ARG 31 HB2 0.01 -0.04 -0.04 -0.04 1.90 1.78 2uvsA12 ARG 31 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 2uvsA12 ARG 31 HG2 0.01 0.14 0.06 -0.04 1.67 1.83 2uvsA12 ARG 31 HG3 0.01 -0.16 -0.64 -0.04 1.67 0.83 2uvsA12 ARG 31 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2uvsA12 ARG 31 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 2uvsA12 LYS 32 H 0.02 0.13 -0.01 -0.55 8.42 8.01 2uvsA12 LYS 32 HA 0.03 0.14 0.93 -0.75 4.32 4.66 2uvsA12 LYS 32 HB2 0.04 -0.15 -0.09 -0.04 1.87 1.63 2uvsA12 LYS 32 HB3 0.07 0.14 -0.07 -0.04 1.79 1.88 2uvsA12 LYS 32 HG2 0.03 0.01 -0.07 -0.04 1.46 1.39 2uvsA12 LYS 32 HG3 0.02 0.16 -0.02 -0.04 1.46 1.57 2uvsA12 LYS 32 HD2 0.03 -0.09 -0.15 -0.04 1.69 1.44 2uvsA12 LYS 32 HD3 0.03 0.03 -0.10 -0.04 1.68 1.61 2uvsA12 LYS 32 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2uvsA12 LYS 32 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 2uvsA12 CYS 33 H 0.04 0.42 0.37 -0.55 8.50 8.78 2uvsA12 CYS 33 HA 0.06 0.13 0.90 -0.75 4.58 4.92 2uvsA12 CYS 33 HB2 0.03 0.09 0.16 -0.04 2.97 3.21 2uvsA12 CYS 33 HB3 0.03 -0.08 -0.07 -0.04 2.97 2.81 2uvsA12 HIS 34 H 0.12 0.58 0.23 -0.55 8.41 8.80 2uvsA12 HIS 34 HA 0.01 0.17 1.03 -0.75 4.63 5.09 2uvsA12 HIS 34 HB2 0.01 -0.05 -0.23 -0.04 3.26 2.96 2uvsA12 HIS 34 HB3 0.02 -0.09 0.00 -0.04 3.20 3.09 2uvsA12 HIS 34 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.82 2uvsA12 HIS 34 HE1 0.01 -0.04 -0.09 -0.04 7.75 7.58 2uvsA12 CYS 35 H -0.12 0.35 -0.00 -0.55 8.50 8.17 2uvsA12 CYS 35 HA 0.04 0.19 1.00 -0.75 4.58 5.07 2uvsA12 CYS 35 HB2 -0.02 -0.07 -0.15 -0.04 2.97 2.69 2uvsA12 CYS 35 HB3 0.00 0.06 -0.17 -0.04 2.97 2.83 2uvsA12 THR 36 H 0.07 0.56 0.16 -0.55 8.28 8.52 2uvsA12 THR 36 HA 0.01 0.19 1.02 -0.75 4.39 4.86 2uvsA12 THR 36 HB 0.05 -0.07 -0.08 -0.04 4.32 4.18 2uvsA12 THR 36 HG23 0.12 0.06 0.03 -0.04 1.22 1.39 2uvsA12 PRO 37 HA 0.03 0.03 0.51 -0.51 4.44 4.50 2uvsA12 PRO 37 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 2uvsA12 PRO 37 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2uvsA12 PRO 37 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 2uvsA12 PRO 37 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2uvsA12 PRO 37 HD2 -0.01 0.10 0.24 -0.04 3.68 3.98 2uvsA12 PRO 37 HD3 -0.01 0.16 -0.01 -0.04 3.65 3.75 2uvsA12 LYS 38 H 0.03 0.12 0.11 -0.55 8.42 8.12 2uvsA12 LYS 38 HA 0.02 0.10 0.19 -0.75 4.32 3.87 2uvsA12 LYS 38 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 2uvsA12 LYS 38 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 2uvsA12 LYS 38 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 2uvsA12 LYS 38 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 2uvsA12 LYS 38 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 2uvsA12 LYS 38 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 2uvsA12 LYS 38 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 2uvsA12 LYS 38 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97