============================================================================= 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. HIS 12 0.900 40.614 12.016 19.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9hC1 ARG 9 HA -0.00 0.02 0.19 -0.75 4.34 3.79 2b9hC1 ARG 9 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.84 2b9hC1 ARG 9 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.76 2b9hC1 ARG 9 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 2b9hC1 ARG 9 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 2b9hC1 ARG 9 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2b9hC1 ARG 9 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2b9hC1 ARG 10 H -0.00 0.20 0.07 -0.55 8.46 8.18 2b9hC1 ARG 10 HA -0.00 0.26 0.92 -0.75 4.34 4.77 2b9hC1 ARG 10 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 2b9hC1 ARG 10 HB3 -0.00 -0.04 0.21 -0.04 1.80 1.93 2b9hC1 ARG 10 HG2 -0.00 0.06 -0.03 -0.04 1.67 1.66 2b9hC1 ARG 10 HG3 -0.00 -0.00 -0.12 -0.04 1.67 1.51 2b9hC1 ARG 10 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 2b9hC1 ARG 10 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 2b9hC1 ASN 11 H -0.00 0.26 -0.25 -0.55 8.53 7.99 2b9hC1 ASN 11 HA -0.00 0.07 0.57 -0.75 4.76 4.64 2b9hC1 ASN 11 HB2 -0.00 0.05 0.10 -0.04 2.88 2.99 2b9hC1 ASN 11 HB3 -0.00 0.08 0.16 -0.04 2.79 2.99 2b9hC1 ASN 11 HD21 -0.00 0.42 0.04 -0.04 7.03 7.45 2b9hC1 ASN 11 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 2b9hC1 LEU 12 H -0.00 0.67 -0.13 -0.55 8.37 8.35 2b9hC1 LEU 12 HA 0.00 0.10 0.26 -0.75 4.35 3.96 2b9hC1 LEU 12 HB2 -0.00 0.12 0.13 -0.04 1.64 1.85 2b9hC1 LEU 12 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2b9hC1 LEU 12 HG 0.00 0.02 0.03 -0.04 1.64 1.65 2b9hC1 LEU 12 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2b9hC1 LEU 12 HD23 0.00 0.00 0.02 -0.04 0.89 0.88 2b9hC1 LYS 13 H 0.00 0.04 -0.19 -0.55 8.42 7.72 2b9hC1 LYS 13 HA 0.00 0.22 0.64 -0.75 4.32 4.42 2b9hC1 LYS 13 HB2 0.00 -0.06 0.00 -0.04 1.87 1.77 2b9hC1 LYS 13 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 2b9hC1 LYS 13 HG2 0.00 0.06 -0.04 -0.04 1.46 1.43 2b9hC1 LYS 13 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.31 2b9hC1 LYS 13 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2b9hC1 LYS 13 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2b9hC1 LYS 13 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2b9hC1 LYS 13 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 2b9hC1 GLY 14 H 0.00 0.41 -0.43 -0.55 8.43 7.86 2b9hC1 GLY 14 HA2 0.00 0.07 0.27 -0.51 4.01 3.83 2b9hC1 GLY 14 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 2b9hC1 LEU 15 H 0.00 -0.09 -0.23 -0.55 8.37 7.51 2b9hC1 LEU 15 HA 0.00 0.08 0.35 -0.75 4.35 4.03 2b9hC1 LEU 15 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.58 2b9hC1 LEU 15 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.64 2b9hC1 LEU 15 HG 0.00 -0.15 -0.07 -0.04 1.64 1.38 2b9hC1 LEU 15 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2b9hC1 LEU 15 HD23 0.00 0.03 -0.04 -0.04 0.89 0.85 2b9hC1 ASN 16 H 0.00 0.23 0.23 -0.55 8.53 8.45 2b9hC1 ASN 16 HA -0.00 0.10 0.61 -0.75 4.76 4.71 2b9hC1 ASN 16 HB2 0.00 -0.01 0.07 -0.04 2.88 2.89 2b9hC1 ASN 16 HB3 0.00 0.12 -0.15 -0.04 2.79 2.72 2b9hC1 ASN 16 HD21 0.01 -0.03 -0.14 -0.04 7.03 6.83 2b9hC1 ASN 16 HD22 0.01 0.01 -0.37 -0.04 7.74 7.34 2b9hC1 LEU 17 H -0.00 0.28 0.18 -0.55 8.37 8.28 2b9hC1 LEU 17 HA 0.00 0.15 0.80 -0.75 4.35 4.55 2b9hC1 LEU 17 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.54 2b9hC1 LEU 17 HB3 -0.01 0.05 -0.07 -0.04 1.64 1.57 2b9hC1 LEU 17 HG -0.01 -0.05 -0.21 -0.04 1.64 1.34 2b9hC1 LEU 17 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2b9hC1 LEU 17 HD23 -0.00 0.04 -0.06 -0.04 0.89 0.82 2b9hC1 ASN 18 H 0.01 0.21 0.10 -0.55 8.53 8.30 2b9hC1 ASN 18 HA 0.02 0.10 0.41 -0.75 4.76 4.53 2b9hC1 ASN 18 HB2 0.03 -0.01 0.16 -0.04 2.88 3.02 2b9hC1 ASN 18 HB3 0.05 -0.02 0.29 -0.04 2.79 3.06 2b9hC1 ASN 18 HD21 0.06 -0.00 -0.08 -0.04 7.03 6.96 2b9hC1 ASN 18 HD22 0.06 -0.02 -0.04 -0.04 7.74 7.70 2b9hC1 LEU 19 H 0.01 0.36 0.22 -0.55 8.37 8.41 2b9hC1 LEU 19 HA -0.11 0.07 0.61 -0.75 4.35 4.16 2b9hC1 LEU 19 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 2b9hC1 LEU 19 HB3 -0.06 0.04 -0.02 -0.04 1.64 1.56 2b9hC1 LEU 19 HG -0.02 -0.03 -0.33 -0.04 1.64 1.22 2b9hC1 LEU 19 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 2b9hC1 LEU 19 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.72 2b9hC1 HIS 20 H -0.46 0.23 0.03 -0.55 8.41 7.67 2b9hC1 HIS 20 HA 0.00 0.26 0.67 -0.75 4.63 4.81 2b9hC1 HIS 20 HB2 0.00 0.03 0.05 -0.04 3.26 3.30 2b9hC1 HIS 20 HB3 0.00 0.05 -0.09 -0.04 3.20 3.12 2b9hC1 HIS 20 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 2b9hC1 HIS 20 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72