============================================================================= 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. TYR 2 0.840 15.914 35.005 39.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z8cB1 ASP 9 HA -0.02 -0.06 0.15 -0.75 4.63 3.95 2z8cB1 ASP 9 HB2 -0.14 0.00 0.18 -0.04 2.71 2.71 2z8cB1 ASP 9 HB3 -0.05 -0.01 0.08 -0.04 2.70 2.68 2z8cB1 TYR 10 H 0.16 0.18 -0.01 -0.55 8.29 8.08 2z8cB1 TYR 10 HA 0.00 0.20 0.79 -0.75 4.56 4.80 2z8cB1 TYR 10 HB2 0.00 -0.02 0.09 -0.04 3.06 3.09 2z8cB1 TYR 10 HB3 0.00 -0.01 0.16 -0.04 2.98 3.09 2z8cB1 TYR 10 HD2 0.00 0.02 -0.06 -0.04 7.15 7.06 2z8cB1 TYR 10 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 2z8cB1 MET 11 H 0.03 0.10 -0.20 -0.55 8.47 7.85 2z8cB1 MET 11 HA 0.04 -0.06 0.36 -0.75 4.52 4.11 2z8cB1 MET 11 HB2 0.01 -0.03 0.07 -0.04 2.15 2.17 2z8cB1 MET 11 HB3 0.01 -0.00 0.04 -0.04 2.03 2.03 2z8cB1 MET 11 HG2 0.02 0.35 -0.28 -0.04 2.63 2.68 2z8cB1 MET 11 HG3 0.01 -0.07 0.02 -0.04 2.56 2.49 2z8cB1 MET 11 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.92 2z8cB1 ASN 12 H 0.03 0.01 0.19 -0.55 8.53 8.22 2z8cB1 ASN 12 HA 0.03 0.10 0.45 -0.75 4.76 4.59 2z8cB1 ASN 12 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 2z8cB1 ASN 12 HB3 0.02 0.00 0.10 -0.04 2.79 2.87 2z8cB1 ASN 12 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 2z8cB1 ASN 12 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 2z8cB1 MET 13 H 0.02 0.27 0.23 -0.55 8.47 8.44 2z8cB1 MET 13 HA 0.01 0.01 0.26 -0.75 4.52 4.04 2z8cB1 MET 13 HB2 0.01 -0.25 0.20 -0.04 2.15 2.07 2z8cB1 MET 13 HB3 0.01 0.39 0.21 -0.04 2.03 2.61 2z8cB1 MET 13 HG2 0.02 0.22 -0.36 -0.04 2.63 2.47 2z8cB1 MET 13 HG3 0.01 0.00 -0.32 -0.04 2.56 2.22 2z8cB1 MET 13 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 2z8cB1 SER 14 H 0.01 0.10 0.05 -0.55 8.46 8.07 2z8cB1 SER 14 HA 0.01 0.20 0.47 -0.75 4.49 4.41 2z8cB1 SER 14 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2z8cB1 SER 14 HB3 0.01 0.02 0.06 -0.04 3.93 3.98