============================================================================= 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 9 0.900 63.611 15.012 147.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2brrP1 VAL 3 HA 0.01 -0.02 0.13 -0.75 4.13 3.49 2brrP1 VAL 3 HB 0.02 -0.10 0.20 -0.04 2.12 2.20 2brrP1 VAL 3 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 2brrP1 VAL 3 HG23 0.01 0.00 0.00 -0.04 0.95 0.93 2brrP1 VAL 4 H 0.01 0.26 0.08 -0.55 8.24 8.05 2brrP1 VAL 4 HA 0.01 0.34 0.83 -0.75 4.13 4.56 2brrP1 VAL 4 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2brrP1 VAL 4 HG13 0.01 -0.04 -0.34 -0.04 0.97 0.56 2brrP1 VAL 4 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 2brrP1 ASN 5 H 0.01 0.75 0.13 -0.55 8.53 8.86 2brrP1 ASN 5 HA 0.00 0.13 0.90 -0.75 4.76 5.04 2brrP1 ASN 5 HB2 -0.00 0.03 -0.05 -0.04 2.88 2.81 2brrP1 ASN 5 HB3 -0.00 0.04 0.10 -0.04 2.79 2.89 2brrP1 ASN 5 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2brrP1 ASN 5 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 2brrP1 ASN 6 H 0.00 0.20 0.06 -0.55 8.53 8.25 2brrP1 ASN 6 HA 0.00 0.04 0.32 -0.75 4.76 4.37 2brrP1 ASN 6 HB2 0.00 0.05 -0.23 -0.04 2.88 2.65 2brrP1 ASN 6 HB3 0.00 0.04 0.19 -0.04 2.79 2.98 2brrP1 ASN 6 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 2brrP1 ASN 6 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.60 2brrP1 LYS 7 H 0.01 0.04 -0.39 -0.55 8.42 7.53 2brrP1 LYS 7 HA 0.01 -0.01 0.17 -0.75 4.32 3.73 2brrP1 LYS 7 HB2 0.01 0.26 0.11 -0.04 1.87 2.21 2brrP1 LYS 7 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 2brrP1 LYS 7 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.36 2brrP1 LYS 7 HG3 0.01 -0.09 -0.35 -0.04 1.46 0.99 2brrP1 LYS 7 HD2 0.01 0.05 -0.06 -0.04 1.69 1.64 2brrP1 LYS 7 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2brrP1 LYS 7 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2brrP1 LYS 7 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2brrP1 VAL 8 H 0.01 0.62 -0.53 -0.55 8.24 7.79 2brrP1 VAL 8 HA 0.03 0.09 0.76 -0.75 4.13 4.26 2brrP1 VAL 8 HB -0.00 -0.00 0.16 -0.04 2.12 2.23 2brrP1 VAL 8 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2brrP1 VAL 8 HG23 0.00 0.04 -0.00 -0.04 0.95 0.95 2brrP1 ALA 9 H 0.06 0.17 0.16 -0.55 8.40 8.25 2brrP1 ALA 9 HA 0.03 0.22 0.84 -0.75 4.34 4.69 2brrP1 ALA 9 HB3 0.04 -0.01 0.05 -0.04 1.41 1.46 2brrP1 THR 10 H 0.04 0.39 0.25 -0.55 8.28 8.41 2brrP1 THR 10 HA 0.05 -0.01 0.41 -0.75 4.39 4.09 2brrP1 THR 10 HB 0.03 0.08 0.18 -0.04 4.32 4.57 2brrP1 THR 10 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21 2brrP1 HIS 11 H 0.14 0.10 0.09 -0.55 8.41 8.19 2brrP1 HIS 11 HA 0.00 0.24 0.66 -0.75 4.63 4.78 2brrP1 HIS 11 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 2brrP1 HIS 11 HB3 0.00 -0.00 0.08 -0.04 3.20 3.23 2brrP1 HIS 11 HD2 0.00 0.28 -0.43 -0.04 6.97 6.77 2brrP1 HIS 11 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68