============================================================================= 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 -6.236 -48.200 0.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyzA1 GLU 1 H -0.00 0.00 0.08 -0.55 8.60 8.13 1pyzA1 GLU 1 HA -0.04 -0.11 0.21 -0.75 4.29 3.60 1pyzA1 GLU 1 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 1pyzA1 GLU 1 HB3 0.03 0.00 -0.00 -0.04 1.99 1.98 1pyzA1 GLU 1 HG2 0.10 0.13 -0.22 -0.04 2.34 2.32 1pyzA1 GLU 1 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.26 1pyzA1 SER 2 H -0.00 0.10 0.09 -0.55 8.46 8.11 1pyzA1 SER 2 HA 0.02 0.17 0.57 -0.75 4.49 4.50 1pyzA1 SER 2 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 1pyzA1 SER 2 HB3 0.02 0.13 0.14 -0.04 3.93 4.17 1pyzA1 GLN 3 H 0.02 0.20 0.20 -0.55 8.47 8.35 1pyzA1 GLN 3 HA 0.03 0.15 0.50 -0.75 4.36 4.29 1pyzA1 GLN 3 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 1pyzA1 GLN 3 HB3 0.01 0.06 0.03 -0.04 2.02 2.09 1pyzA1 GLN 3 HG2 0.01 0.06 0.06 -0.04 2.40 2.48 1pyzA1 GLN 3 HG3 0.01 -0.01 0.11 -0.04 2.39 2.47 1pyzA1 GLN 3 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1pyzA1 GLN 3 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1pyzA1 LEU 4 H 0.03 0.07 -0.10 -0.55 8.37 7.82 1pyzA1 LEU 4 HA 0.02 0.13 0.40 -0.75 4.35 4.14 1pyzA1 LEU 4 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 1pyzA1 LEU 4 HB3 0.04 -0.09 0.09 -0.04 1.64 1.64 1pyzA1 LEU 4 HG 0.03 0.02 -0.24 -0.04 1.64 1.42 1pyzA1 LEU 4 HD13 0.01 0.02 0.02 -0.04 0.93 0.93 1pyzA1 LEU 4 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1pyzA1 HIS 5 H 0.12 -0.00 -0.33 -0.55 8.41 7.65 1pyzA1 HIS 5 HA 0.00 0.09 0.34 -0.75 4.63 4.30 1pyzA1 HIS 5 HB2 0.00 -0.06 0.08 -0.04 3.26 3.25 1pyzA1 HIS 5 HB3 0.00 0.05 0.04 -0.04 3.20 3.25 1pyzA1 HIS 5 HD2 0.00 0.00 -0.00 -0.04 6.97 6.92 1pyzA1 HIS 5 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 1pyzA1 SER 6 H 0.09 0.51 -0.20 -0.55 8.46 8.32 1pyzA1 SER 6 HA 0.02 0.03 0.44 -0.75 4.49 4.22 1pyzA1 SER 6 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 1pyzA1 SER 6 HB3 0.02 -0.00 -0.02 -0.04 3.93 3.88 1pyzA1 ASN 7 H -0.00 0.53 -0.24 -0.55 8.53 8.28 1pyzA1 ASN 7 HA -0.02 0.04 0.41 -0.75 4.76 4.43 1pyzA1 ASN 7 HB2 -0.01 0.09 0.16 -0.04 2.88 3.08 1pyzA1 ASN 7 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.75 1pyzA1 ASN 7 HD21 0.00 -0.08 -0.06 -0.04 7.03 6.85 1pyzA1 ASN 7 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 1pyzA1 LYS 8 H -0.08 0.33 -0.23 -0.55 8.42 7.88 1pyzA1 LYS 8 HA -0.06 0.03 0.38 -0.75 4.32 3.91 1pyzA1 LYS 8 HB2 -0.22 0.03 0.14 -0.04 1.87 1.78 1pyzA1 LYS 8 HB3 -0.12 -0.04 -0.00 -0.04 1.79 1.59 1pyzA1 LYS 8 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 1pyzA1 LYS 8 HG3 -0.04 0.17 0.04 -0.04 1.46 1.59 1pyzA1 LYS 8 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1pyzA1 LYS 8 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1pyzA1 LYS 8 HE2 0.02 -0.08 -0.30 -0.04 2.99 2.60 1pyzA1 LYS 8 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 1pyzA1 ARG 9 H -0.18 0.44 -0.31 -0.55 8.46 7.85 1pyzA1 ARG 9 HA -0.13 0.01 0.13 -0.75 4.34 3.59 1pyzA1 ARG 9 HB2 -0.34 -0.03 0.03 -0.04 1.90 1.51 1pyzA1 ARG 9 HB3 -0.09 0.09 0.11 -0.04 1.80 1.87 1pyzA1 ARG 9 HG2 -0.02 0.01 0.04 -0.04 1.67 1.65 1pyzA1 ARG 9 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.59 1pyzA1 ARG 9 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.20 1pyzA1 ARG 9 HD3 0.13 -0.04 -0.02 -0.04 3.22 3.24