============================================================================= 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 5 0.900 -9.790 -52.551 -2.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyzB1 GLU 1 H -0.00 0.00 0.08 -0.55 8.60 8.13 1pyzB1 GLU 1 HA -0.05 -0.11 0.21 -0.75 4.29 3.59 1pyzB1 GLU 1 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1pyzB1 GLU 1 HB3 0.03 -0.00 0.01 -0.04 1.99 1.99 1pyzB1 GLU 1 HG2 0.10 0.16 -0.23 -0.04 2.34 2.32 1pyzB1 GLU 1 HG3 0.07 -0.08 -0.03 -0.04 2.34 2.26 1pyzB1 SER 2 H -0.01 0.09 0.09 -0.55 8.46 8.09 1pyzB1 SER 2 HA 0.02 0.17 0.57 -0.75 4.49 4.49 1pyzB1 SER 2 HB2 0.02 0.00 0.16 -0.04 3.95 4.10 1pyzB1 SER 2 HB3 0.01 0.12 0.14 -0.04 3.93 4.16 1pyzB1 GLN 3 H 0.02 0.19 0.19 -0.55 8.47 8.33 1pyzB1 GLN 3 HA 0.03 0.17 0.45 -0.75 4.36 4.25 1pyzB1 GLN 3 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1pyzB1 GLN 3 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 1pyzB1 GLN 3 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 1pyzB1 GLN 3 HG3 0.01 -0.00 -0.16 -0.04 2.39 2.20 1pyzB1 GLN 3 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1pyzB1 GLN 3 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 1pyzB1 LEU 4 H 0.03 0.07 -0.10 -0.55 8.37 7.83 1pyzB1 LEU 4 HA 0.02 0.14 0.34 -0.75 4.35 4.10 1pyzB1 LEU 4 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1pyzB1 LEU 4 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1pyzB1 LEU 4 HG 0.03 0.02 -0.24 -0.04 1.64 1.41 1pyzB1 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1pyzB1 LEU 4 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1pyzB1 HIS 5 H 0.12 -0.01 -0.36 -0.55 8.41 7.62 1pyzB1 HIS 5 HA 0.00 0.08 0.30 -0.75 4.63 4.25 1pyzB1 HIS 5 HB2 0.00 -0.07 0.08 -0.04 3.26 3.24 1pyzB1 HIS 5 HB3 0.00 0.05 0.05 -0.04 3.20 3.26 1pyzB1 HIS 5 HD2 0.00 -0.00 -0.00 -0.04 6.97 6.92 1pyzB1 HIS 5 HE1 0.00 0.04 -0.03 -0.04 7.75 7.71 1pyzB1 SER 6 H 0.09 0.49 -0.25 -0.55 8.46 8.25 1pyzB1 SER 6 HA 0.04 0.02 0.35 -0.75 4.49 4.15 1pyzB1 SER 6 HB2 0.05 0.04 0.02 -0.04 3.95 4.01 1pyzB1 SER 6 HB3 0.02 0.08 0.09 -0.04 3.93 4.09 1pyzB1 ASN 7 H 0.00 0.47 -0.22 -0.55 8.53 8.24 1pyzB1 ASN 7 HA -0.01 0.04 0.46 -0.75 4.76 4.49 1pyzB1 ASN 7 HB2 -0.01 0.04 0.15 -0.04 2.88 3.03 1pyzB1 ASN 7 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 1pyzB1 ASN 7 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.90 1pyzB1 ASN 7 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.61 1pyzB1 LYS 8 H -0.06 0.50 -0.12 -0.55 8.42 8.18 1pyzB1 LYS 8 HA -0.05 0.03 0.47 -0.75 4.32 4.01 1pyzB1 LYS 8 HB2 -0.20 0.03 0.10 -0.04 1.87 1.76 1pyzB1 LYS 8 HB3 -0.11 -0.04 -0.01 -0.04 1.79 1.60 1pyzB1 LYS 8 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 1pyzB1 LYS 8 HG3 -0.04 0.15 0.04 -0.04 1.46 1.56 1pyzB1 LYS 8 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1pyzB1 LYS 8 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.52 1pyzB1 LYS 8 HE2 0.00 -0.07 -0.33 -0.04 2.99 2.55 1pyzB1 LYS 8 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.85 1pyzB1 ARG 9 H -0.15 0.48 -0.27 -0.55 8.46 7.96 1pyzB1 ARG 9 HA -0.10 0.01 0.24 -0.75 4.34 3.74 1pyzB1 ARG 9 HB2 -0.09 0.17 0.13 -0.04 1.90 2.07 1pyzB1 ARG 9 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.74 1pyzB1 ARG 9 HG2 -0.11 -0.03 -0.00 -0.04 1.67 1.49 1pyzB1 ARG 9 HG3 -0.35 0.01 -0.02 -0.04 1.67 1.26 1pyzB1 ARG 9 HD2 0.02 -0.01 0.00 -0.04 3.22 3.20 1pyzB1 ARG 9 HD3 0.14 -0.06 -0.02 -0.04 3.22 3.24