============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 12 1.000 8.377 7.043 16.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zvbB1 LEU 2 HA 0.01 -0.04 0.17 -0.75 4.35 3.73 1zvbB1 LEU 2 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 1zvbB1 LEU 2 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 1zvbB1 LEU 2 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1zvbB1 LEU 2 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1zvbB1 LEU 2 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1zvbB1 ASN 3 H 0.01 0.27 0.12 -0.55 8.53 8.38 1zvbB1 ASN 3 HA 0.01 0.08 0.33 -0.75 4.76 4.43 1zvbB1 ASN 3 HB2 0.00 -0.03 0.13 -0.04 2.88 2.95 1zvbB1 ASN 3 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 1zvbB1 ASN 3 HD21 0.00 0.04 0.04 -0.04 7.03 7.07 1zvbB1 ASN 3 HD22 0.00 -0.01 0.05 -0.04 7.74 7.75 1zvbB1 THR 4 H 0.00 0.12 -0.11 -0.55 8.28 7.75 1zvbB1 THR 4 HA 0.00 0.10 0.40 -0.75 4.39 4.15 1zvbB1 THR 4 HB 0.00 -0.03 0.09 -0.04 4.32 4.35 1zvbB1 THR 4 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 1zvbB1 LEU 5 H 0.01 0.13 -0.18 -0.55 8.37 7.77 1zvbB1 LEU 5 HA 0.00 0.05 0.39 -0.75 4.35 4.04 1zvbB1 LEU 5 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 1zvbB1 LEU 5 HB3 0.01 0.12 0.10 -0.04 1.64 1.83 1zvbB1 LEU 5 HG 0.02 -0.00 -0.22 -0.04 1.64 1.39 1zvbB1 LEU 5 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1zvbB1 LEU 5 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 1zvbB1 VAL 6 H 0.02 0.56 -0.13 -0.55 8.24 8.13 1zvbB1 VAL 6 HA 0.04 0.02 0.47 -0.75 4.13 3.91 1zvbB1 VAL 6 HB 0.02 0.09 0.11 -0.04 2.12 2.31 1zvbB1 VAL 6 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1zvbB1 VAL 6 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1zvbB1 LYS 7 H 0.01 0.46 -0.24 -0.55 8.42 8.09 1zvbB1 LYS 7 HA 0.02 0.02 0.39 -0.75 4.32 4.00 1zvbB1 LYS 7 HB2 0.01 0.12 0.23 -0.04 1.87 2.19 1zvbB1 LYS 7 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1zvbB1 LYS 7 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1zvbB1 LYS 7 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1zvbB1 LYS 7 HD2 0.01 0.09 -0.06 -0.04 1.69 1.68 1zvbB1 LYS 7 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1zvbB1 LYS 7 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1zvbB1 LYS 7 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1zvbB1 GLN 8 H 0.00 0.50 -0.08 -0.55 8.47 8.35 1zvbB1 GLN 8 HA -0.02 0.01 0.45 -0.75 4.36 4.05 1zvbB1 GLN 8 HB2 -0.01 0.11 0.20 -0.04 2.15 2.40 1zvbB1 GLN 8 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 1zvbB1 GLN 8 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.36 1zvbB1 GLN 8 HG3 -0.01 0.09 0.09 -0.04 2.39 2.51 1zvbB1 GLN 8 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1zvbB1 GLN 8 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 1zvbB1 LEU 9 H 0.01 0.63 -0.12 -0.55 8.37 8.35 1zvbB1 LEU 9 HA -0.14 -0.00 0.42 -0.75 4.35 3.87 1zvbB1 LEU 9 HB2 0.10 0.11 0.19 -0.04 1.64 1.99 1zvbB1 LEU 9 HB3 0.23 -0.05 0.02 -0.04 1.64 1.80 1zvbB1 LEU 9 HG 0.01 0.13 0.08 -0.04 1.64 1.81 1zvbB1 LEU 9 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.90 1zvbB1 LEU 9 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 1zvbB1 SER 10 H 0.07 0.69 -0.06 -0.55 8.46 8.61 1zvbB1 SER 10 HA 0.18 -0.02 0.45 -0.75 4.49 4.35 1zvbB1 SER 10 HB2 0.07 0.03 0.13 -0.04 3.95 4.14 1zvbB1 SER 10 HB3 0.04 0.12 0.18 -0.04 3.93 4.23 1zvbB1 SER 11 H 0.01 0.53 -0.18 -0.55 8.46 8.27 1zvbB1 SER 11 HA 0.01 0.01 0.47 -0.75 4.49 4.23 1zvbB1 SER 11 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1zvbB1 SER 11 HB3 -0.02 0.13 0.16 -0.04 3.93 4.16 1zvbB1 ASN 12 H -0.08 0.58 -0.05 -0.55 8.53 8.43 1zvbB1 ASN 12 HA -0.09 -0.00 0.47 -0.75 4.76 4.38 1zvbB1 ASN 12 HB2 -0.38 0.12 0.23 -0.04 2.88 2.82 1zvbB1 ASN 12 HB3 -0.34 -0.06 0.01 -0.04 2.79 2.37 1zvbB1 ASN 12 HD21 -0.11 -0.04 -0.02 -0.04 7.03 6.83 1zvbB1 ASN 12 HD22 -0.21 -0.02 -0.00 -0.04 7.74 7.46 1zvbB1 PHE 13 H -0.08 0.70 -0.05 -0.55 8.34 8.35 1zvbB1 PHE 13 HA 0.00 0.00 0.48 -0.75 4.62 4.35 1zvbB1 PHE 13 HB2 0.00 0.10 0.14 -0.04 3.15 3.35 1zvbB1 PHE 13 HB3 0.00 -0.05 0.04 -0.04 3.06 3.02 1zvbB1 PHE 13 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 1zvbB1 PHE 13 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1zvbB1 PHE 13 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 1zvbB1 GLY 14 H 0.10 0.67 -0.10 -0.55 8.43 8.55 1zvbB1 GLY 14 HA2 0.06 -0.01 0.49 -0.51 4.01 4.04 1zvbB1 GLY 14 HA3 0.05 0.09 0.34 -0.51 4.01 3.98 1zvbB1 ALA 15 H 0.01 0.55 -0.15 -0.55 8.40 8.27 1zvbB1 ALA 15 HA 0.01 0.00 0.45 -0.75 4.34 4.04 1zvbB1 ALA 15 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1zvbB1 ILE 16 H 0.02 0.62 -0.04 -0.55 8.25 8.30 1zvbB1 ILE 16 HA 0.02 -0.01 0.50 -0.75 4.18 3.93 1zvbB1 ILE 16 HB 0.12 0.10 0.22 -0.04 1.89 2.28 1zvbB1 ILE 16 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 1zvbB1 ILE 16 HG13 -0.02 0.06 0.10 -0.04 1.21 1.31 1zvbB1 ILE 16 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 1zvbB1 ILE 16 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 1zvbB1 SER 17 H 0.07 0.63 -0.12 -0.55 8.46 8.50 1zvbB1 SER 17 HA 0.04 -0.02 0.38 -0.75 4.49 4.14 1zvbB1 SER 17 HB2 0.05 0.01 0.13 -0.04 3.95 4.10 1zvbB1 SER 17 HB3 0.04 0.15 0.19 -0.04 3.93 4.27 1zvbB1 SER 18 H 0.03 0.55 -0.16 -0.55 8.46 8.33 1zvbB1 SER 18 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1zvbB1 SER 18 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 1zvbB1 SER 18 HB3 0.01 0.10 0.16 -0.04 3.93 4.16 1zvbB1 VAL 19 H 0.01 0.60 -0.07 -0.55 8.24 8.24 1zvbB1 VAL 19 HA 0.01 0.01 0.53 -0.75 4.13 3.92 1zvbB1 VAL 19 HB 0.01 0.09 0.19 -0.04 2.12 2.38 1zvbB1 VAL 19 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 1zvbB1 VAL 19 HG23 0.00 0.03 0.06 -0.04 0.95 1.01 1zvbB1 LEU 20 H 0.02 0.80 0.02 -0.55 8.37 8.66 1zvbB1 LEU 20 HA 0.01 -0.02 0.46 -0.75 4.35 4.05 1zvbB1 LEU 20 HB2 0.02 0.10 0.18 -0.04 1.64 1.90 1zvbB1 LEU 20 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 1zvbB1 LEU 20 HG 0.02 0.10 0.10 -0.04 1.64 1.82 1zvbB1 LEU 20 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1zvbB1 LEU 20 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1zvbB1 ASN 21 H 0.01 0.67 -0.11 -0.55 8.53 8.56 1zvbB1 ASN 21 HA 0.01 -0.02 0.43 -0.75 4.76 4.42 1zvbB1 ASN 21 HB2 0.01 0.16 0.20 -0.04 2.88 3.22 1zvbB1 ASN 21 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 1zvbB1 ASN 21 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.95 1zvbB1 ASN 21 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1zvbB1 ASP 22 H 0.01 0.56 -0.12 -0.55 8.40 8.30 1zvbB1 ASP 22 HA 0.00 -0.00 0.52 -0.75 4.63 4.40 1zvbB1 ASP 22 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1zvbB1 ASP 22 HB3 0.01 0.12 0.20 -0.04 2.70 2.99 1zvbB1 ILE 23 H 0.01 0.65 -0.07 -0.55 8.25 8.28 1zvbB1 ILE 23 HA 0.00 -0.01 0.50 -0.75 4.18 3.92 1zvbB1 ILE 23 HB 0.01 0.13 0.22 -0.04 1.89 2.20 1zvbB1 ILE 23 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1zvbB1 ILE 23 HG13 0.01 0.03 0.06 -0.04 1.21 1.26 1zvbB1 ILE 23 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.78 1zvbB1 ILE 23 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1zvbB1 LEU 24 H 0.01 0.65 -0.10 -0.55 8.37 8.38 1zvbB1 LEU 24 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1zvbB1 LEU 24 HB2 0.01 0.10 0.19 -0.04 1.64 1.90 1zvbB1 LEU 24 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1zvbB1 LEU 24 HG 0.01 0.07 0.07 -0.04 1.64 1.75 1zvbB1 LEU 24 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1zvbB1 LEU 24 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1zvbB1 SER 25 H 0.00 0.56 -0.13 -0.55 8.46 8.35 1zvbB1 SER 25 HA 0.00 0.01 0.42 -0.75 4.49 4.16 1zvbB1 SER 25 HB2 0.00 0.14 0.23 -0.04 3.95 4.28 1zvbB1 SER 25 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1zvbB1 ARG 26 H 0.00 0.56 -0.12 -0.55 8.46 8.35 1zvbB1 ARG 26 HA 0.00 -0.00 0.50 -0.75 4.34 4.09 1zvbB1 ARG 26 HB2 0.00 0.14 0.22 -0.04 1.90 2.21 1zvbB1 ARG 26 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1zvbB1 ARG 26 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 1zvbB1 ARG 26 HG3 0.00 0.06 0.10 -0.04 1.67 1.80 1zvbB1 ARG 26 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1zvbB1 ARG 26 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 1zvbB1 LEU 27 H 0.00 0.71 -0.09 -0.55 8.37 8.45 1zvbB1 LEU 27 HA 0.00 -0.02 0.47 -0.75 4.35 4.05 1zvbB1 LEU 27 HB2 0.00 0.06 0.12 -0.04 1.64 1.79 1zvbB1 LEU 27 HB3 0.00 0.09 0.17 -0.04 1.64 1.86 1zvbB1 LEU 27 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 1zvbB1 LEU 27 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1zvbB1 LEU 27 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1zvbB1 ASP 28 H 0.00 0.67 -0.08 -0.55 8.40 8.45 1zvbB1 ASP 28 HA 0.00 -0.02 0.42 -0.75 4.63 4.27 1zvbB1 ASP 28 HB2 0.00 0.20 0.20 -0.04 2.71 3.07 1zvbB1 ASP 28 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1zvbB1 LYS 29 H 0.00 0.43 -0.23 -0.55 8.42 8.07 1zvbB1 LYS 29 HA 0.00 0.03 0.51 -0.75 4.32 4.10 1zvbB1 LYS 29 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1zvbB1 LYS 29 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1zvbB1 LYS 29 HG2 0.00 -0.04 0.06 -0.04 1.46 1.45 1zvbB1 LYS 29 HG3 0.00 0.07 0.07 -0.04 1.46 1.56 1zvbB1 LYS 29 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1zvbB1 LYS 29 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1zvbB1 LYS 29 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1zvbB1 LYS 29 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1zvbB1 VAL 30 H 0.00 0.58 0.00 -0.55 8.24 8.28 1zvbB1 VAL 30 HA 0.00 0.02 0.45 -0.75 4.13 3.84 1zvbB1 VAL 30 HB 0.00 0.07 0.13 -0.04 2.12 2.29 1zvbB1 VAL 30 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1zvbB1 VAL 30 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1zvbB1 GLU 31 H 0.00 0.64 -0.16 -0.55 8.60 8.53 1zvbB1 GLU 31 HA 0.00 -0.02 0.48 -0.75 4.29 4.00 1zvbB1 GLU 31 HB2 0.00 0.16 0.17 -0.04 2.09 2.38 1zvbB1 GLU 31 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 1zvbB1 GLU 31 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1zvbB1 GLU 31 HG3 0.00 0.10 0.07 -0.04 2.34 2.47 1zvbB1 ALA 32 H 0.00 0.42 -0.31 -0.55 8.40 7.96 1zvbB1 ALA 32 HA 0.00 0.02 0.54 -0.75 4.34 4.15 1zvbB1 ALA 32 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1zvbB1 GLU 33 H 0.00 0.32 -0.40 -0.55 8.60 7.98 1zvbB1 GLU 33 HA 0.00 0.12 0.76 -0.75 4.29 4.42 1zvbB1 GLU 33 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 1zvbB1 GLU 33 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 1zvbB1 GLU 33 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.22 1zvbB1 GLU 33 HG3 0.00 0.07 -0.12 -0.04 2.34 2.25 1zvbB1 VAL 34 H 0.00 0.33 -0.18 -0.55 8.24 7.84 1zvbB1 VAL 34 HA 0.00 0.11 0.40 -0.75 4.13 3.88 1zvbB1 VAL 34 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 1zvbB1 VAL 34 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 1zvbB1 VAL 34 HG23 0.00 0.03 0.10 -0.04 0.95 1.04