============================================================================= 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 2 0.900 30.215 13.785 -9.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1slgM1 SER 2 HA 0.03 -0.06 0.19 -0.75 4.49 3.89 1slgM1 SER 2 HB2 -0.00 0.03 -0.07 -0.04 3.95 3.87 1slgM1 SER 2 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 1slgM1 HIS 3 H 0.08 0.22 0.17 -0.55 8.41 8.33 1slgM1 HIS 3 HA 0.00 0.27 0.88 -0.75 4.63 5.03 1slgM1 HIS 3 HB2 0.00 0.06 0.02 -0.04 3.26 3.30 1slgM1 HIS 3 HB3 0.00 -0.07 0.11 -0.04 3.20 3.20 1slgM1 HIS 3 HD2 0.00 0.05 0.07 -0.04 6.97 7.05 1slgM1 HIS 3 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 1slgM1 PRO 4 HA -0.06 0.16 0.42 -0.51 4.44 4.45 1slgM1 PRO 4 HB2 -0.08 0.03 0.01 -0.04 2.28 2.19 1slgM1 PRO 4 HB3 -0.11 0.02 0.04 -0.04 2.02 1.94 1slgM1 PRO 4 HG2 -0.35 0.01 0.03 -0.04 2.03 1.68 1slgM1 PRO 4 HG3 -0.23 0.04 0.04 -0.04 2.03 1.85 1slgM1 PRO 4 HD2 -1.23 0.09 0.23 -0.04 3.68 2.72 1slgM1 PRO 4 HD3 -0.31 0.18 0.06 -0.04 3.65 3.54 1slgM1 GLN 5 H 0.47 0.02 -0.40 -0.55 8.47 8.01 1slgM1 GLN 5 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1slgM1 GLN 5 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1slgM1 GLN 5 HA 0.10 0.04 0.34 -0.75 4.36 4.09 1slgM1 GLN 5 HB2 0.23 -0.03 0.09 -0.04 2.15 2.41 1slgM1 GLN 5 HB3 0.18 -0.01 0.08 -0.04 2.02 2.23 1slgM1 GLN 5 HG2 0.04 0.02 -0.16 -0.04 2.40 2.26 1slgM1 GLN 5 HG3 0.06 -0.00 0.06 -0.04 2.39 2.47 1slgM1 ASN 6 H 0.11 0.23 -0.17 -0.55 8.53 8.15 1slgM1 ASN 6 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.92 1slgM1 ASN 6 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1slgM1 ASN 6 HA 0.03 0.20 0.85 -0.75 4.76 5.09 1slgM1 ASN 6 HB2 0.04 -0.04 -0.00 -0.04 2.88 2.83 1slgM1 ASN 6 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 1slgM1 THR 7 H 0.02 0.10 0.05 -0.55 8.28 7.90 1slgM1 THR 7 HA 0.01 0.24 0.61 -0.75 4.39 4.50 1slgM1 THR 7 HB 0.01 0.04 0.02 -0.04 4.32 4.34 1slgM1 THR 7 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24