============================================================================= 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 10.644 1.566 -4.578 -99.200 -91.000 HIS 34 0.900 4.250 -4.057 4.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uvsA2 GLY 1 HA2 -0.02 -0.03 0.21 -0.51 4.01 3.66 2uvsA2 GLY 1 HA3 -0.02 -0.04 0.09 -0.51 4.01 3.53 2uvsA2 VAL 2 H 0.00 0.17 0.05 -0.55 8.24 7.91 2uvsA2 VAL 2 HA -0.01 0.19 1.08 -0.75 4.13 4.64 2uvsA2 VAL 2 HB 0.03 0.09 0.14 -0.04 2.12 2.35 2uvsA2 VAL 2 HG13 0.02 0.00 0.02 -0.04 0.97 0.97 2uvsA2 VAL 2 HG23 0.06 0.01 0.23 -0.04 0.95 1.21 2uvsA2 GLU 3 H -0.04 0.55 0.05 -0.55 8.60 8.62 2uvsA2 GLU 3 HA -0.11 -0.04 0.50 -0.75 4.29 3.88 2uvsA2 GLU 3 HB2 -0.16 0.14 0.08 -0.04 2.09 2.12 2uvsA2 GLU 3 HB3 -0.29 0.02 -0.14 -0.04 1.99 1.53 2uvsA2 GLU 3 HG2 -0.06 0.07 -0.15 -0.04 2.34 2.15 2uvsA2 GLU 3 HG3 -0.07 -0.04 -0.23 -0.04 2.34 1.96 2uvsA2 ILE 4 H -0.05 0.26 0.05 -0.55 8.25 7.96 2uvsA2 ILE 4 HA -0.02 0.27 0.91 -0.75 4.18 4.58 2uvsA2 ILE 4 HB -0.01 0.06 -0.04 -0.04 1.89 1.87 2uvsA2 ILE 4 HG12 0.00 -0.03 -0.19 -0.04 1.49 1.23 2uvsA2 ILE 4 HG13 -0.00 -0.11 -0.24 -0.04 1.21 0.82 2uvsA2 ILE 4 HG23 -0.00 0.04 -0.27 -0.04 0.93 0.65 2uvsA2 ILE 4 HD13 0.00 0.03 -0.21 -0.04 0.88 0.66 2uvsA2 ASN 5 H -0.01 0.19 0.11 -0.55 8.53 8.27 2uvsA2 ASN 5 HA -0.01 0.09 0.88 -0.75 4.76 4.96 2uvsA2 ASN 5 HB2 -0.01 -0.02 0.22 -0.04 2.88 3.03 2uvsA2 ASN 5 HB3 -0.01 0.08 0.08 -0.04 2.79 2.90 2uvsA2 ASN 5 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2uvsA2 ASN 5 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 2uvsA2 VAL 6 H -0.01 0.24 0.23 -0.55 8.24 8.16 2uvsA2 VAL 6 HA -0.00 0.15 0.75 -0.75 4.13 4.27 2uvsA2 VAL 6 HB 0.00 -0.04 -0.34 -0.04 2.12 1.71 2uvsA2 VAL 6 HG13 0.01 0.02 -0.33 -0.04 0.97 0.63 2uvsA2 VAL 6 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 2uvsA2 LYS 7 H 0.00 0.15 0.07 -0.55 8.42 8.09 2uvsA2 LYS 7 HA 0.00 0.09 0.66 -0.75 4.32 4.31 2uvsA2 LYS 7 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 2uvsA2 LYS 7 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 2uvsA2 LYS 7 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2uvsA2 LYS 7 HG3 0.00 0.03 -0.03 -0.04 1.46 1.43 2uvsA2 LYS 7 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2uvsA2 LYS 7 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2uvsA2 LYS 7 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2uvsA2 LYS 7 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2uvsA2 CYS 8 H 0.01 0.20 0.20 -0.55 8.50 8.36 2uvsA2 CYS 8 HA 0.01 0.19 0.82 -0.75 4.58 4.85 2uvsA2 CYS 8 HB2 0.02 -0.02 -0.07 -0.04 2.97 2.86 2uvsA2 CYS 8 HB3 0.02 0.04 -0.27 -0.04 2.97 2.72 2uvsA2 SER 9 H 0.01 0.26 0.10 -0.55 8.46 8.29 2uvsA2 SER 9 HA 0.01 0.06 0.63 -0.75 4.49 4.44 2uvsA2 SER 9 HB2 0.01 0.00 -0.19 -0.04 3.95 3.73 2uvsA2 SER 9 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.87 2uvsA2 GLY 10 H 0.01 0.12 0.06 -0.55 8.43 8.08 2uvsA2 GLY 10 HA2 0.01 0.11 0.48 -0.51 4.01 4.10 2uvsA2 GLY 10 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 2uvsA2 SER 11 H 0.01 0.15 0.16 -0.55 8.46 8.23 2uvsA2 SER 11 HA 0.02 0.05 0.37 -0.75 4.49 4.18 2uvsA2 SER 11 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 2uvsA2 SER 11 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 2uvsA2 PRO 12 HA 0.02 0.09 0.32 -0.51 4.44 4.35 2uvsA2 PRO 12 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 2uvsA2 PRO 12 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2uvsA2 PRO 12 HG2 0.01 0.08 0.07 -0.04 2.03 2.14 2uvsA2 PRO 12 HG3 0.01 0.07 0.08 -0.04 2.03 2.16 2uvsA2 PRO 12 HD2 0.01 0.07 0.07 -0.04 3.68 3.79 2uvsA2 PRO 12 HD3 0.01 0.08 0.22 -0.04 3.65 3.92 2uvsA2 GLN 13 H 0.01 0.24 -0.42 -0.55 8.47 7.76 2uvsA2 GLN 13 HA 0.01 0.06 0.42 -0.75 4.36 4.09 2uvsA2 GLN 13 HB2 0.01 0.14 0.20 -0.04 2.15 2.46 2uvsA2 GLN 13 HB3 0.01 -0.11 0.11 -0.04 2.02 2.00 2uvsA2 GLN 13 HG2 0.01 -0.08 0.09 -0.04 2.40 2.38 2uvsA2 GLN 13 HG3 0.01 0.03 0.13 -0.04 2.39 2.51 2uvsA2 GLN 13 HE21 0.01 -0.00 0.06 -0.04 6.97 6.99 2uvsA2 GLN 13 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2uvsA2 CYS 14 H 0.02 0.35 -0.31 -0.55 8.50 8.01 2uvsA2 CYS 14 HA 0.02 0.10 0.61 -0.75 4.58 4.56 2uvsA2 CYS 14 HB2 0.03 0.02 -0.06 -0.04 2.97 2.92 2uvsA2 CYS 14 HB3 0.04 0.03 -0.05 -0.04 2.97 2.95 2uvsA2 LEU 15 H 0.02 0.22 -0.33 -0.55 8.37 7.73 2uvsA2 LEU 15 HA 0.02 0.03 0.33 -0.75 4.35 3.97 2uvsA2 LEU 15 HB2 0.02 -0.01 0.19 -0.04 1.64 1.80 2uvsA2 LEU 15 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 2uvsA2 LEU 15 HG 0.03 -0.02 -0.08 -0.04 1.64 1.54 2uvsA2 LEU 15 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2uvsA2 LEU 15 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 2uvsA2 LYS 16 H 0.01 0.29 -0.47 -0.55 8.42 7.70 2uvsA2 LYS 16 HA -0.00 0.03 0.41 -0.75 4.32 4.00 2uvsA2 LYS 16 HB2 0.00 0.09 0.13 -0.04 1.87 2.05 2uvsA2 LYS 16 HB3 0.00 0.04 0.02 -0.04 1.79 1.82 2uvsA2 LYS 16 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 2uvsA2 LYS 16 HG3 0.00 -0.02 0.01 -0.04 1.46 1.40 2uvsA2 LYS 16 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2uvsA2 LYS 16 HD3 0.00 0.03 -0.00 -0.04 1.68 1.66 2uvsA2 LYS 16 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2uvsA2 LYS 16 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2uvsA2 PRO 17 HA 0.00 0.04 0.37 -0.51 4.44 4.34 2uvsA2 PRO 17 HB2 0.01 0.03 -0.07 -0.04 2.28 2.20 2uvsA2 PRO 17 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 2uvsA2 PRO 17 HG2 0.01 0.23 0.15 -0.04 2.03 2.38 2uvsA2 PRO 17 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2uvsA2 PRO 17 HD2 0.01 -0.10 -0.18 -0.04 3.68 3.37 2uvsA2 PRO 17 HD3 0.01 0.15 0.18 -0.04 3.65 3.94 2uvsA2 CYS 18 H 0.01 0.48 -0.38 -0.55 8.50 8.06 2uvsA2 CYS 18 HA 0.01 0.03 0.32 -0.75 4.58 4.18 2uvsA2 CYS 18 HB2 0.02 0.14 -0.01 -0.04 2.97 3.08 2uvsA2 CYS 18 HB3 0.00 0.05 -0.21 -0.04 2.97 2.78 2uvsA2 LYS 19 H -0.00 0.30 -0.46 -0.55 8.42 7.71 2uvsA2 LYS 19 HA -0.02 0.07 0.45 -0.75 4.32 4.06 2uvsA2 LYS 19 HB2 -0.01 0.13 0.17 -0.04 1.87 2.11 2uvsA2 LYS 19 HB3 -0.01 0.11 0.20 -0.04 1.79 2.05 2uvsA2 LYS 19 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.23 2uvsA2 LYS 19 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 2uvsA2 LYS 19 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2uvsA2 LYS 19 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2uvsA2 LYS 19 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2uvsA2 LYS 19 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2uvsA2 ASP 20 H -0.01 0.40 -0.13 -0.55 8.40 8.12 2uvsA2 ASP 20 HA -0.01 0.06 0.49 -0.75 4.63 4.42 2uvsA2 ASP 20 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.77 2uvsA2 ASP 20 HB3 -0.00 0.07 0.01 -0.04 2.70 2.74 2uvsA2 ALA 21 H -0.00 0.21 -0.49 -0.55 8.40 7.56 2uvsA2 ALA 21 HA -0.00 0.06 0.48 -0.75 4.34 4.13 2uvsA2 ALA 21 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2uvsA2 GLY 22 H -0.01 0.32 -0.56 -0.55 8.43 7.63 2uvsA2 GLY 22 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 2uvsA2 GLY 22 HA3 -0.02 0.04 0.30 -0.51 4.01 3.81 2uvsA2 MET 23 H -0.02 0.25 -0.23 -0.55 8.47 7.92 2uvsA2 MET 23 HA -0.02 0.12 0.81 -0.75 4.52 4.68 2uvsA2 MET 23 HB2 0.00 -0.01 -0.09 -0.04 2.15 2.01 2uvsA2 MET 23 HB3 0.01 0.06 -0.02 -0.04 2.03 2.05 2uvsA2 MET 23 HG2 0.00 0.13 -0.29 -0.04 2.63 2.43 2uvsA2 MET 23 HG3 0.01 -0.05 -0.15 -0.04 2.56 2.33 2uvsA2 MET 23 HE3 -0.00 0.09 -0.12 -0.04 2.10 2.03 2uvsA2 ARG 24 H -0.02 0.32 0.22 -0.55 8.46 8.42 2uvsA2 ARG 24 HA -0.20 0.14 0.91 -0.75 4.34 4.43 2uvsA2 ARG 24 HB2 -0.15 0.03 0.05 -0.04 1.90 1.79 2uvsA2 ARG 24 HB3 -0.72 -0.07 0.04 -0.04 1.80 1.00 2uvsA2 ARG 24 HG2 -0.20 0.05 -0.11 -0.04 1.67 1.37 2uvsA2 ARG 24 HG3 -0.10 -0.01 -0.29 -0.04 1.67 1.23 2uvsA2 ARG 24 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 2uvsA2 ARG 24 HD3 -0.23 -0.03 -0.02 -0.04 3.22 2.89 2uvsA2 PHE 25 H -0.39 0.06 0.09 -0.55 8.34 7.55 2uvsA2 PHE 25 HA 0.00 -0.04 0.39 -0.75 4.62 4.22 2uvsA2 PHE 25 HB2 0.00 0.21 -0.01 -0.04 3.15 3.31 2uvsA2 PHE 25 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.05 2uvsA2 PHE 25 HD2 -0.00 0.05 -0.06 -0.04 7.28 7.23 2uvsA2 PHE 25 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2uvsA2 PHE 25 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2uvsA2 GLY 26 H 0.16 0.17 0.17 -0.55 8.43 8.39 2uvsA2 GLY 26 HA2 0.09 0.13 0.37 -0.51 4.01 4.09 2uvsA2 GLY 26 HA3 0.11 0.05 0.27 -0.51 4.01 3.93 2uvsA2 LYS 27 H 0.13 0.63 0.35 -0.55 8.42 8.97 2uvsA2 LYS 27 HA 0.04 0.07 0.57 -0.75 4.32 4.25 2uvsA2 LYS 27 HB2 -0.06 -0.01 -0.19 -0.04 1.87 1.57 2uvsA2 LYS 27 HB3 0.03 0.04 0.07 -0.04 1.79 1.88 2uvsA2 LYS 27 HG2 -0.02 -0.05 0.09 -0.04 1.46 1.44 2uvsA2 LYS 27 HG3 -0.00 0.18 0.25 -0.04 1.46 1.85 2uvsA2 LYS 27 HD2 -0.10 0.03 -0.17 -0.04 1.69 1.40 2uvsA2 LYS 27 HD3 -0.19 0.00 -0.08 -0.04 1.68 1.37 2uvsA2 LYS 27 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.87 2uvsA2 LYS 27 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2uvsA2 CYS 28 H 0.05 0.17 0.15 -0.55 8.50 8.33 2uvsA2 CYS 28 HA 0.06 0.21 1.01 -0.75 4.58 5.10 2uvsA2 CYS 28 HB2 0.03 0.05 -0.13 -0.04 2.97 2.88 2uvsA2 CYS 28 HB3 0.03 -0.11 -0.18 -0.04 2.97 2.67 2uvsA2 MET 29 H 0.03 0.79 0.35 -0.55 8.47 9.09 2uvsA2 MET 29 HA 0.04 0.07 0.66 -0.75 4.52 4.53 2uvsA2 MET 29 HB2 0.03 0.05 -0.27 -0.04 2.15 1.92 2uvsA2 MET 29 HB3 0.02 0.02 -0.08 -0.04 2.03 1.95 2uvsA2 MET 29 HG2 0.12 0.10 -0.35 -0.04 2.63 2.46 2uvsA2 MET 29 HG3 0.09 0.02 -0.15 -0.04 2.56 2.48 2uvsA2 MET 29 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 2uvsA2 ASN 30 H 0.02 0.15 0.11 -0.55 8.53 8.26 2uvsA2 ASN 30 HA 0.01 0.00 0.40 -0.75 4.76 4.42 2uvsA2 ASN 30 HB2 0.01 -0.01 0.18 -0.04 2.88 3.02 2uvsA2 ASN 30 HB3 0.01 0.03 0.20 -0.04 2.79 2.98 2uvsA2 ASN 30 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2uvsA2 ASN 30 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2uvsA2 ARG 31 H 0.01 0.13 0.37 -0.55 8.46 8.42 2uvsA2 ARG 31 HA 0.00 -0.04 0.44 -0.75 4.34 3.98 2uvsA2 ARG 31 HB2 -0.00 0.24 0.22 -0.04 1.90 2.32 2uvsA2 ARG 31 HB3 -0.00 -0.04 0.19 -0.04 1.80 1.91 2uvsA2 ARG 31 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 2uvsA2 ARG 31 HG3 0.00 -0.10 -0.42 -0.04 1.67 1.11 2uvsA2 ARG 31 HD2 0.00 0.04 -0.04 -0.04 3.22 3.18 2uvsA2 ARG 31 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 2uvsA2 LYS 32 H 0.00 0.74 -0.25 -0.55 8.42 8.35 2uvsA2 LYS 32 HA -0.01 0.04 0.98 -0.75 4.32 4.58 2uvsA2 LYS 32 HB2 -0.01 -0.03 -0.22 -0.04 1.87 1.57 2uvsA2 LYS 32 HB3 -0.04 0.07 -0.06 -0.04 1.79 1.72 2uvsA2 LYS 32 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.27 2uvsA2 LYS 32 HG3 -0.01 0.15 -0.07 -0.04 1.46 1.49 2uvsA2 LYS 32 HD2 -0.01 0.03 -0.16 -0.04 1.69 1.51 2uvsA2 LYS 32 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 2uvsA2 LYS 32 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2uvsA2 LYS 32 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.91 2uvsA2 CYS 33 H -0.02 0.58 0.38 -0.55 8.50 8.89 2uvsA2 CYS 33 HA 0.03 0.12 0.94 -0.75 4.58 4.91 2uvsA2 CYS 33 HB2 0.00 -0.02 0.03 -0.04 2.97 2.95 2uvsA2 CYS 33 HB3 0.00 -0.14 -0.02 -0.04 2.97 2.77 2uvsA2 HIS 34 H 0.10 0.59 0.27 -0.55 8.41 8.83 2uvsA2 HIS 34 HA 0.01 0.23 0.92 -0.75 4.63 5.04 2uvsA2 HIS 34 HB2 0.01 -0.09 -0.27 -0.04 3.26 2.88 2uvsA2 HIS 34 HB3 0.02 -0.10 -0.04 -0.04 3.20 3.05 2uvsA2 HIS 34 HD2 0.01 -0.04 -0.22 -0.04 6.97 6.67 2uvsA2 HIS 34 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2uvsA2 CYS 35 H 0.09 0.40 0.05 -0.55 8.50 8.49 2uvsA2 CYS 35 HA 0.09 0.23 0.99 -0.75 4.58 5.15 2uvsA2 CYS 35 HB2 0.03 -0.07 -0.16 -0.04 2.97 2.73 2uvsA2 CYS 35 HB3 0.04 0.05 -0.17 -0.04 2.97 2.86 2uvsA2 THR 36 H 0.10 0.56 0.15 -0.55 8.28 8.55 2uvsA2 THR 36 HA 0.08 0.18 1.00 -0.75 4.39 4.90 2uvsA2 THR 36 HB 0.18 0.20 0.21 -0.04 4.32 4.87 2uvsA2 THR 36 HG23 0.09 0.01 -0.07 -0.04 1.22 1.20 2uvsA2 PRO 37 HA 0.03 0.03 0.51 -0.51 4.44 4.49 2uvsA2 PRO 37 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 2uvsA2 PRO 37 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2uvsA2 PRO 37 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2uvsA2 PRO 37 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2uvsA2 PRO 37 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 2uvsA2 PRO 37 HD3 0.05 0.19 0.02 -0.04 3.65 3.86 2uvsA2 LYS 38 H 0.02 0.13 0.11 -0.55 8.42 8.13 2uvsA2 LYS 38 HA 0.04 0.10 0.19 -0.75 4.32 3.89 2uvsA2 LYS 38 HB2 0.01 0.04 0.11 -0.04 1.87 2.00 2uvsA2 LYS 38 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2uvsA2 LYS 38 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 2uvsA2 LYS 38 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 2uvsA2 LYS 38 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2uvsA2 LYS 38 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2uvsA2 LYS 38 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2uvsA2 LYS 38 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97