============================================================================= 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 4 1.000 1.919 7.075 -3.919 -99.200 -91.000 HIS 11 0.900 -0.553 -2.809 3.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2znfA12 VAL 1 HA -0.04 -0.12 0.18 -0.75 4.13 3.40 2znfA12 VAL 1 HB -0.02 0.03 -0.02 -0.04 2.12 2.07 2znfA12 VAL 1 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 2znfA12 VAL 1 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.97 2znfA12 LYS 2 H -0.07 0.16 0.03 -0.55 8.42 7.98 2znfA12 LYS 2 HA -0.11 -0.04 0.65 -0.75 4.32 4.06 2znfA12 LYS 2 HB2 -0.11 0.13 -0.24 -0.04 1.87 1.61 2znfA12 LYS 2 HB3 -0.08 0.04 -0.15 -0.04 1.79 1.56 2znfA12 LYS 2 HG2 -0.08 0.05 -0.22 -0.04 1.46 1.17 2znfA12 LYS 2 HG3 -0.11 -0.08 -0.09 -0.04 1.46 1.14 2znfA12 LYS 2 HD2 -0.16 0.04 -0.25 -0.04 1.69 1.28 2znfA12 LYS 2 HD3 -0.11 0.00 -0.10 -0.04 1.68 1.43 2znfA12 LYS 2 HE2 -0.13 0.03 -0.06 -0.04 2.99 2.79 2znfA12 LYS 2 HE3 -0.22 -0.07 -0.07 -0.04 2.99 2.60 2znfA12 CYS 3 H -0.19 0.42 -0.02 -0.55 8.50 8.17 2znfA12 CYS 3 HA -0.06 -0.03 0.49 -0.75 4.58 4.23 2znfA12 CYS 3 HB2 -0.43 0.24 0.09 -0.04 2.97 2.83 2znfA12 CYS 3 HB3 -0.19 -0.17 -0.03 -0.04 2.97 2.54 2znfA12 PHE 4 H 0.08 0.10 0.26 -0.55 8.34 8.23 2znfA12 PHE 4 HA -0.02 0.16 0.47 -0.75 4.62 4.48 2znfA12 PHE 4 HB2 -0.01 -0.09 0.24 -0.04 3.15 3.26 2znfA12 PHE 4 HB3 -0.01 0.02 0.05 -0.04 3.06 3.09 2znfA12 PHE 4 HD2 -0.01 -0.02 0.02 -0.04 7.28 7.24 2znfA12 PHE 4 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 2znfA12 PHE 4 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 2znfA12 ASN 5 H 0.15 -0.02 -0.09 -0.55 8.53 8.03 2znfA12 ASN 5 HA 0.11 0.12 0.21 -0.75 4.76 4.44 2znfA12 ASN 5 HB2 0.07 -0.01 0.09 -0.04 2.88 3.00 2znfA12 ASN 5 HB3 0.07 -0.08 0.09 -0.04 2.79 2.83 2znfA12 ASN 5 HD21 0.05 -0.03 -0.04 -0.04 7.03 6.98 2znfA12 ASN 5 HD22 0.03 0.03 -0.05 -0.04 7.74 7.72 2znfA12 CYS 6 H 0.03 -0.07 -0.30 -0.55 8.50 7.62 2znfA12 CYS 6 HA 0.03 0.26 0.57 -0.75 4.58 4.68 2znfA12 CYS 6 HB2 0.04 0.07 0.06 -0.04 2.97 3.10 2znfA12 CYS 6 HB3 0.06 -0.05 -0.12 -0.04 2.97 2.81 2znfA12 GLY 7 H -0.03 0.34 -0.20 -0.55 8.43 7.99 2znfA12 GLY 7 HA2 -0.05 0.11 0.28 -0.51 4.01 3.84 2znfA12 GLY 7 HA3 -0.03 0.11 0.46 -0.51 4.01 4.04 2znfA12 LYS 8 H -0.08 0.04 -0.67 -0.55 8.42 7.16 2znfA12 LYS 8 HA -0.05 0.03 0.10 -0.75 4.32 3.65 2znfA12 LYS 8 HB2 -0.19 -0.13 0.02 -0.04 1.87 1.53 2znfA12 LYS 8 HB3 -0.03 0.08 -0.17 -0.04 1.79 1.63 2znfA12 LYS 8 HG2 0.00 0.06 -0.00 -0.04 1.46 1.48 2znfA12 LYS 8 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 2znfA12 LYS 8 HD2 0.12 0.00 -0.06 -0.04 1.69 1.71 2znfA12 LYS 8 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2znfA12 LYS 8 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2znfA12 LYS 8 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2znfA12 GLU 9 H -0.05 0.14 0.14 -0.55 8.60 8.28 2znfA12 GLU 9 HA -0.06 0.19 0.72 -0.75 4.29 4.39 2znfA12 GLU 9 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 2znfA12 GLU 9 HB3 -0.03 0.01 0.22 -0.04 1.99 2.15 2znfA12 GLU 9 HG2 -0.00 0.02 0.15 -0.04 2.34 2.47 2znfA12 GLU 9 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 2znfA12 GLY 10 H -0.10 0.25 0.24 -0.55 8.43 8.27 2znfA12 GLY 10 HA2 0.04 0.05 0.28 -0.51 4.01 3.88 2znfA12 GLY 10 HA3 0.15 -0.01 0.43 -0.51 4.01 4.07 2znfA12 HIS 11 H -0.49 0.16 0.13 -0.55 8.41 7.66 2znfA12 HIS 11 HA 0.01 0.16 0.29 -0.75 4.63 4.33 2znfA12 HIS 11 HB2 0.01 0.06 0.04 -0.04 3.26 3.34 2znfA12 HIS 11 HB3 0.01 0.06 -0.04 -0.04 3.20 3.18 2znfA12 HIS 11 HD2 0.02 0.02 -0.08 -0.04 6.97 6.88 2znfA12 HIS 11 HE1 0.00 0.06 -0.07 -0.04 7.75 7.71 2znfA12 ILE 12 H 0.11 0.15 0.13 -0.55 8.25 8.09 2znfA12 ILE 12 HA 0.04 0.13 0.73 -0.75 4.18 4.34 2znfA12 ILE 12 HB 0.06 -0.16 0.14 -0.04 1.89 1.89 2znfA12 ILE 12 HG12 0.06 0.08 0.08 -0.04 1.49 1.66 2znfA12 ILE 12 HG13 0.07 -0.08 -0.02 -0.04 1.21 1.14 2znfA12 ILE 12 HG23 0.04 0.05 0.04 -0.04 0.93 1.02 2znfA12 ILE 12 HD13 0.04 0.03 0.00 -0.04 0.88 0.90 2znfA12 ALA 13 H 0.09 0.21 0.23 -0.55 8.40 8.38 2znfA12 ALA 13 HA 0.10 0.02 0.31 -0.75 4.34 4.01 2znfA12 ALA 13 HB3 0.11 0.01 0.14 -0.04 1.41 1.63 2znfA12 ARG 14 H 0.06 0.06 -0.16 -0.55 8.46 7.86 2znfA12 ARG 14 HA 0.02 0.06 -0.02 -0.75 4.34 3.65 2znfA12 ARG 14 HB2 0.03 -0.01 0.04 -0.04 1.90 1.93 2znfA12 ARG 14 HB3 0.02 0.09 0.06 -0.04 1.80 1.92 2znfA12 ARG 14 HG2 0.04 -0.16 0.11 -0.04 1.67 1.61 2znfA12 ARG 14 HG3 0.02 0.07 0.04 -0.04 1.67 1.77 2znfA12 ARG 14 HD2 0.02 -0.07 0.04 -0.04 3.22 3.17 2znfA12 ARG 14 HD3 0.01 0.06 0.04 -0.04 3.22 3.28 2znfA12 ASN 15 H 0.04 -0.06 -0.24 -0.55 8.53 7.73 2znfA12 ASN 15 HA 0.02 0.22 0.72 -0.75 4.76 4.97 2znfA12 ASN 15 HB2 0.02 -0.11 -0.06 -0.04 2.88 2.69 2znfA12 ASN 15 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 2znfA12 ASN 15 HD21 0.00 0.00 0.06 -0.04 7.03 7.05 2znfA12 ASN 15 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2znfA12 CYS 16 H 0.07 0.05 -0.27 -0.55 8.50 7.81 2znfA12 CYS 16 HA 0.07 -0.04 0.48 -0.75 4.58 4.34 2znfA12 CYS 16 HB2 0.18 0.01 0.15 -0.04 2.97 3.27 2znfA12 CYS 16 HB3 0.08 0.19 0.13 -0.04 2.97 3.33 2znfA12 ARG 17 H -0.06 0.07 0.11 -0.55 8.46 8.03 2znfA12 ARG 17 HA -0.01 0.22 0.43 -0.75 4.34 4.22 2znfA12 ARG 17 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 2znfA12 ARG 17 HB3 -0.09 -0.03 0.10 -0.04 1.80 1.75 2znfA12 ARG 17 HG2 -0.10 -0.07 -0.04 -0.04 1.67 1.41 2znfA12 ARG 17 HG3 -0.04 0.04 0.09 -0.04 1.67 1.71 2znfA12 ARG 17 HD2 -0.07 0.02 0.03 -0.04 3.22 3.16 2znfA12 ARG 17 HD3 -0.14 -0.03 0.01 -0.04 3.22 3.01 2znfA12 ALA 18 H 0.03 0.10 -0.71 -0.55 8.40 7.28 2znfA12 ALA 18 HA 0.03 0.13 0.16 -0.75 4.34 3.90 2znfA12 ALA 18 HB3 0.06 0.01 -0.04 -0.04 1.41 1.39