============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 -6.349 -5.009 0.007 -99.200 -91.000 PHE 9 1.000 2.768 -1.614 -1.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mxpA2 GLY 1 HA2 -0.02 -0.06 0.11 -0.51 4.01 3.53 1mxpA2 GLY 1 HA3 -0.02 0.01 0.09 -0.51 4.01 3.59 1mxpA2 CYS 2 H -0.02 0.10 0.03 -0.55 8.50 8.06 1mxpA2 CYS 2 HA -0.00 0.04 0.36 -0.75 4.58 4.23 1mxpA2 CYS 2 HB2 -0.03 0.02 0.14 -0.04 2.97 3.07 1mxpA2 CYS 2 HB3 -0.05 -0.09 0.17 -0.04 2.97 2.95 1mxpA2 CYS 3 H -0.03 0.06 -0.08 -0.55 8.50 7.90 1mxpA2 CYS 3 HA 0.12 0.07 0.66 -0.75 4.58 4.67 1mxpA2 CYS 3 HB2 -0.03 0.10 0.03 -0.04 2.97 3.02 1mxpA2 CYS 3 HB3 -0.03 -0.01 0.12 -0.04 2.97 3.01 1mxpA2 SER 4 H 0.02 0.22 0.12 -0.55 8.46 8.27 1mxpA2 SER 4 HA -0.06 0.09 0.25 -0.75 4.49 4.02 1mxpA2 SER 4 HB2 -0.33 -0.07 0.06 -0.04 3.95 3.57 1mxpA2 SER 4 HB3 -0.19 -0.03 0.03 -0.04 3.93 3.69 1mxpA2 TYR 5 H 0.11 -0.08 -0.42 -0.55 8.29 7.36 1mxpA2 TYR 5 HA 0.01 0.04 0.34 -0.75 4.56 4.20 1mxpA2 TYR 5 HB2 0.04 -0.01 -0.16 -0.04 3.06 2.89 1mxpA2 TYR 5 HB3 0.03 0.04 -0.05 -0.04 2.98 2.96 1mxpA2 TYR 5 HD2 0.03 -0.01 0.00 -0.04 7.15 7.13 1mxpA2 TYR 5 HE2 0.03 -0.00 0.01 -0.04 6.85 6.84 1mxpA2 PRO 6 HA 0.04 0.11 0.61 -0.51 4.44 4.69 1mxpA2 PRO 6 HB2 0.05 -0.00 0.04 -0.04 2.28 2.33 1mxpA2 PRO 6 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 1mxpA2 PRO 6 HG2 0.06 -0.00 0.11 -0.04 2.03 2.16 1mxpA2 PRO 6 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 1mxpA2 PRO 6 HD2 0.17 0.05 0.21 -0.04 3.68 4.06 1mxpA2 PRO 6 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 1mxpA2 PRO 7 HA 0.05 0.08 0.55 -0.51 4.44 4.60 1mxpA2 PRO 7 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 1mxpA2 PRO 7 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1mxpA2 PRO 7 HG2 0.05 0.02 0.12 -0.04 2.03 2.17 1mxpA2 PRO 7 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 1mxpA2 PRO 7 HD2 0.16 0.05 0.06 -0.04 3.68 3.91 1mxpA2 PRO 7 HD3 0.08 0.09 0.15 -0.04 3.65 3.93 1mxpA2 CYS 8 H 0.05 0.28 0.23 -0.55 8.50 8.50 1mxpA2 CYS 8 HA 0.15 0.15 0.79 -0.75 4.58 4.91 1mxpA2 CYS 8 HB2 -0.01 0.02 0.03 -0.04 2.97 2.97 1mxpA2 CYS 8 HB3 -0.10 -0.08 -0.01 -0.04 2.97 2.74 1mxpA2 PHE 9 H 0.28 0.23 0.04 -0.55 8.34 8.34 1mxpA2 PHE 9 HA -0.00 0.14 0.58 -0.75 4.62 4.58 1mxpA2 PHE 9 HB2 -0.01 0.02 0.10 -0.04 3.15 3.22 1mxpA2 PHE 9 HB3 -0.01 0.03 0.04 -0.04 3.06 3.07 1mxpA2 PHE 9 HD2 -0.01 -0.03 0.03 -0.04 7.28 7.23 1mxpA2 PHE 9 HE2 -0.00 0.10 -0.04 -0.04 7.38 7.40 1mxpA2 PHE 9 HZ 0.01 -0.01 0.06 -0.04 7.32 7.33 1mxpA2 ALA 10 H -0.09 0.38 -0.71 -0.55 8.40 7.44 1mxpA2 ALA 10 HA -0.26 0.06 0.28 -0.75 4.34 3.67 1mxpA2 ALA 10 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1mxpA2 THR 11 H -0.01 0.01 -0.74 -0.55 8.28 7.00 1mxpA2 THR 11 HA -0.01 0.13 0.53 -0.75 4.39 4.29 1mxpA2 THR 11 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 1mxpA2 THR 11 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.16 1mxpA2 ASN 12 H -0.04 0.35 -0.85 -0.55 8.53 7.44 1mxpA2 ASN 12 HA 0.06 0.13 0.72 -0.75 4.76 4.92 1mxpA2 ASN 12 HB2 0.17 0.13 -0.13 -0.04 2.88 3.01 1mxpA2 ASN 12 HB3 0.22 -0.07 -0.10 -0.04 2.79 2.80 1mxpA2 ASN 12 HD21 0.12 -0.04 0.01 -0.04 7.03 7.08 1mxpA2 ASN 12 HD22 0.11 -0.04 -0.04 -0.04 7.74 7.72 1mxpA2 PRO 13 HA 0.01 0.13 0.48 -0.51 4.44 4.54 1mxpA2 PRO 13 HB2 0.02 0.02 0.04 -0.04 2.28 2.33 1mxpA2 PRO 13 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 1mxpA2 PRO 13 HG2 0.04 -0.01 0.12 -0.04 2.03 2.15 1mxpA2 PRO 13 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1mxpA2 PRO 13 HD2 0.08 0.12 0.16 -0.04 3.68 4.00 1mxpA2 PRO 13 HD3 0.04 0.18 0.16 -0.04 3.65 3.99 1mxpA2 ASP 14 H 0.07 0.13 -0.01 -0.55 8.40 8.04 1mxpA2 ASP 14 HA 0.05 0.09 0.52 -0.75 4.63 4.53 1mxpA2 ASP 14 HB2 0.05 0.00 0.09 -0.04 2.71 2.81 1mxpA2 ASP 14 HB3 0.09 0.01 0.18 -0.04 2.70 2.94 1mxpA2 CYS 15 H -0.00 0.42 0.07 -0.55 8.50 8.44 1mxpA2 CYS 15 HA -0.42 0.11 0.07 -0.75 4.58 3.59 1mxpA2 CYS 15 HB2 -0.24 -0.08 0.00 -0.04 2.97 2.61 1mxpA2 CYS 15 HB3 -0.18 0.18 0.01 -0.04 2.97 2.94