============================================================================= 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 15 0.840 11.965 12.239 -0.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0mB1 GLY 1 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 1a0mB1 GLY 1 HA3 -0.01 -0.04 0.11 -0.51 4.01 3.56 1a0mB1 CYS 2 H -0.01 0.12 0.08 -0.55 8.50 8.14 1a0mB1 CYS 2 HA 0.01 0.13 0.54 -0.75 4.58 4.50 1a0mB1 CYS 2 HB2 0.01 0.03 0.07 -0.04 2.97 3.04 1a0mB1 CYS 2 HB3 0.01 -0.03 0.11 -0.04 2.97 3.02 1a0mB1 CYS 3 H 0.01 0.10 -0.04 -0.55 8.50 8.02 1a0mB1 CYS 3 HA 0.02 0.11 0.25 -0.75 4.58 4.20 1a0mB1 CYS 3 HB2 0.01 -0.00 -0.01 -0.04 2.97 2.93 1a0mB1 CYS 3 HB3 0.02 0.09 0.06 -0.04 2.97 3.10 1a0mB1 SER 4 H 0.00 0.07 -0.65 -0.55 8.46 7.34 1a0mB1 SER 4 HA 0.01 0.14 0.59 -0.75 4.49 4.47 1a0mB1 SER 4 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1a0mB1 SER 4 HB3 0.00 0.00 -0.01 -0.04 3.93 3.88 1a0mB1 ASP 5 H 0.01 0.44 -0.35 -0.55 8.40 7.95 1a0mB1 ASP 5 HA 0.00 0.16 0.77 -0.75 4.63 4.81 1a0mB1 ASP 5 HB2 0.00 0.00 0.07 -0.04 2.71 2.75 1a0mB1 ASP 5 HB3 0.01 0.10 0.28 -0.04 2.70 3.04 1a0mB1 PRO 6 HA 0.01 0.10 0.30 -0.51 4.44 4.34 1a0mB1 PRO 6 HB2 0.00 -0.04 0.09 -0.04 2.28 2.29 1a0mB1 PRO 6 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1a0mB1 PRO 6 HG2 0.00 0.04 0.09 -0.04 2.03 2.11 1a0mB1 PRO 6 HG3 0.00 0.09 0.06 -0.04 2.03 2.15 1a0mB1 PRO 6 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1a0mB1 PRO 6 HD3 0.00 0.35 0.26 -0.04 3.65 4.23 1a0mB1 ARG 7 H 0.01 0.12 -0.13 -0.55 8.46 7.90 1a0mB1 ARG 7 HA 0.01 0.10 0.46 -0.75 4.34 4.15 1a0mB1 ARG 7 HB2 0.01 -0.01 0.07 -0.04 1.90 1.92 1a0mB1 ARG 7 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 1a0mB1 ARG 7 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 1a0mB1 ARG 7 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 1a0mB1 ARG 7 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1a0mB1 ARG 7 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 1a0mB1 CYS 8 H 0.01 0.14 -0.16 -0.55 8.50 7.95 1a0mB1 CYS 8 HA 0.01 0.04 0.36 -0.75 4.58 4.24 1a0mB1 CYS 8 HB2 0.01 -0.07 0.13 -0.04 2.97 3.00 1a0mB1 CYS 8 HB3 0.01 0.43 0.20 -0.04 2.97 3.57 1a0mB1 ASN 9 H 0.01 0.62 -0.15 -0.55 8.53 8.46 1a0mB1 ASN 9 HA 0.02 -0.06 0.23 -0.75 4.76 4.20 1a0mB1 ASN 9 HB2 0.01 0.10 -0.02 -0.04 2.88 2.93 1a0mB1 ASN 9 HB3 0.01 0.06 0.07 -0.04 2.79 2.88 1a0mB1 ASN 9 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1a0mB1 ASN 9 HD22 0.01 0.44 0.13 -0.04 7.74 8.29 1a0mB1 MET 10 H 0.01 0.53 -0.17 -0.55 8.47 8.29 1a0mB1 MET 10 HA 0.01 0.00 0.28 -0.75 4.52 4.06 1a0mB1 MET 10 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1a0mB1 MET 10 HB3 0.01 0.08 0.08 -0.04 2.03 2.15 1a0mB1 MET 10 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 1a0mB1 MET 10 HG3 0.00 -0.03 0.05 -0.04 2.56 2.55 1a0mB1 MET 10 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1a0mB1 ASN 11 H 0.01 0.36 -0.45 -0.55 8.53 7.91 1a0mB1 ASN 11 HA 0.01 0.12 0.79 -0.75 4.76 4.92 1a0mB1 ASN 11 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 1a0mB1 ASN 11 HB3 0.01 -0.08 0.18 -0.04 2.79 2.85 1a0mB1 ASN 11 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.89 1a0mB1 ASN 11 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1a0mB1 ASN 12 H 0.02 0.53 -0.34 -0.55 8.53 8.19 1a0mB1 ASN 12 HA 0.01 0.15 0.93 -0.75 4.76 5.10 1a0mB1 ASN 12 HB2 0.05 0.14 0.06 -0.04 2.88 3.09 1a0mB1 ASN 12 HB3 0.09 -0.22 0.15 -0.04 2.79 2.77 1a0mB1 ASN 12 HD21 0.03 -0.06 -0.10 -0.04 7.03 6.86 1a0mB1 ASN 12 HD22 0.03 0.42 -0.08 -0.04 7.74 8.07 1a0mB1 PRO 13 HA 0.00 0.07 0.40 -0.51 4.44 4.40 1a0mB1 PRO 13 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 1a0mB1 PRO 13 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1a0mB1 PRO 13 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.95 1a0mB1 PRO 13 HG3 -0.01 0.07 0.02 -0.04 2.03 2.06 1a0mB1 PRO 13 HD2 -0.01 0.21 -0.16 -0.04 3.68 3.68 1a0mB1 PRO 13 HD3 -0.00 0.27 -0.10 -0.04 3.65 3.78 1a0mB1 ASP 14 H -0.07 0.12 -0.25 -0.55 8.40 7.64 1a0mB1 ASP 14 HA -0.14 0.09 0.38 -0.75 4.63 4.20 1a0mB1 ASP 14 HB2 -0.27 -0.04 0.07 -0.04 2.71 2.42 1a0mB1 ASP 14 HB3 -0.61 0.03 -0.04 -0.04 2.70 2.04 1a0mB1 TYR 15 H 0.01 0.12 -0.23 -0.55 8.29 7.64 1a0mB1 TYR 15 HA 0.00 0.24 0.92 -0.75 4.56 4.97 1a0mB1 TYR 15 HB2 0.00 0.00 0.04 -0.04 3.06 3.06 1a0mB1 TYR 15 HB3 0.00 -0.02 0.03 -0.04 2.98 2.95 1a0mB1 TYR 15 HD2 0.00 0.04 -0.01 -0.04 7.15 7.14 1a0mB1 TYR 15 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 1a0mB1 CYS 16 H 0.07 0.49 0.01 -0.55 8.50 8.52 1a0mB1 CYS 16 HA 0.06 0.17 0.68 -0.75 4.58 4.73 1a0mB1 CYS 16 HB2 0.03 0.18 0.03 -0.04 2.97 3.18 1a0mB1 CYS 16 HB3 0.03 -0.01 0.05 -0.04 2.97 3.00