============================================================================= 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 -3.566 -19.082 1.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1penA1 GLY 1 HA2 0.03 -0.01 0.18 -0.51 4.01 3.70 1penA1 GLY 1 HA3 0.04 -0.02 0.10 -0.51 4.01 3.62 1penA1 CYS 2 H 0.06 0.13 0.07 -0.55 8.50 8.21 1penA1 CYS 2 HA 0.04 0.04 0.25 -0.75 4.58 4.16 1penA1 CYS 2 HB2 0.06 0.02 0.10 -0.04 2.97 3.11 1penA1 CYS 2 HB3 0.17 -0.02 0.07 -0.04 2.97 3.16 1penA1 CYS 3 H 0.08 0.10 -0.14 -0.55 8.50 7.99 1penA1 CYS 3 HA 0.03 0.09 0.33 -0.75 4.58 4.28 1penA1 CYS 3 HB2 -0.00 0.01 -0.00 -0.04 2.97 2.94 1penA1 CYS 3 HB3 -0.02 0.09 0.10 -0.04 2.97 3.09 1penA1 SER 4 H 0.02 0.37 -0.36 -0.55 8.46 7.95 1penA1 SER 4 HA 0.01 0.16 0.80 -0.75 4.49 4.70 1penA1 SER 4 HB2 0.01 -0.04 0.12 -0.04 3.95 3.99 1penA1 SER 4 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.84 1penA1 LEU 5 H 0.02 0.40 -0.17 -0.55 8.37 8.08 1penA1 LEU 5 HA 0.01 0.17 0.78 -0.75 4.35 4.55 1penA1 LEU 5 HB2 0.01 0.13 -0.02 -0.04 1.64 1.72 1penA1 LEU 5 HB3 0.02 -0.05 0.18 -0.04 1.64 1.75 1penA1 LEU 5 HG 0.01 -0.10 -0.10 -0.04 1.64 1.41 1penA1 LEU 5 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1penA1 LEU 5 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1penA1 PRO 6 HA 0.01 0.04 0.31 -0.51 4.44 4.30 1penA1 PRO 6 HB2 0.01 0.02 0.13 -0.04 2.28 2.40 1penA1 PRO 6 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1penA1 PRO 6 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1penA1 PRO 6 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1penA1 PRO 6 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 1penA1 PRO 6 HD3 0.01 0.39 0.28 -0.04 3.65 4.29 1penA1 PRO 7 HA 0.01 0.07 0.37 -0.51 4.44 4.38 1penA1 PRO 7 HB2 0.01 0.03 -0.04 -0.04 2.28 2.23 1penA1 PRO 7 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1penA1 PRO 7 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1penA1 PRO 7 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 1penA1 PRO 7 HD2 0.01 0.07 -0.15 -0.04 3.68 3.56 1penA1 PRO 7 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 1penA1 CYS 8 H 0.01 0.23 -0.23 -0.55 8.50 7.97 1penA1 CYS 8 HA 0.02 0.05 0.53 -0.75 4.58 4.43 1penA1 CYS 8 HB2 0.02 -0.06 0.09 -0.04 2.97 2.98 1penA1 CYS 8 HB3 0.03 0.35 0.21 -0.04 2.97 3.52 1penA1 ALA 9 H 0.02 0.65 -0.02 -0.55 8.40 8.51 1penA1 ALA 9 HA 0.04 -0.04 0.23 -0.75 4.34 3.81 1penA1 ALA 9 HB3 0.01 0.02 -0.02 -0.04 1.41 1.39 1penA1 ALA 10 H 0.01 0.53 -0.19 -0.55 8.40 8.20 1penA1 ALA 10 HA 0.01 0.03 0.34 -0.75 4.34 3.96 1penA1 ALA 10 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1penA1 ASN 11 H 0.02 0.33 -0.39 -0.55 8.53 7.94 1penA1 ASN 11 HA 0.01 0.09 0.74 -0.75 4.76 4.85 1penA1 ASN 11 HB2 0.01 0.10 0.16 -0.04 2.88 3.12 1penA1 ASN 11 HB3 0.01 -0.09 0.14 -0.04 2.79 2.81 1penA1 ASN 11 HD21 0.01 -0.11 0.02 -0.04 7.03 6.90 1penA1 ASN 11 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1penA1 ASN 12 H 0.03 0.39 -0.43 -0.55 8.53 7.98 1penA1 ASN 12 HA 0.04 0.13 0.87 -0.75 4.76 5.05 1penA1 ASN 12 HB2 0.09 0.10 0.09 -0.04 2.88 3.12 1penA1 ASN 12 HB3 0.12 -0.19 0.17 -0.04 2.79 2.84 1penA1 ASN 12 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 1penA1 ASN 12 HD22 0.04 0.32 -0.02 -0.04 7.74 8.04 1penA1 PRO 13 HA 0.02 0.08 0.41 -0.51 4.44 4.44 1penA1 PRO 13 HB2 0.01 0.00 -0.03 -0.04 2.28 2.23 1penA1 PRO 13 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1penA1 PRO 13 HG2 0.02 -0.06 0.01 -0.04 2.03 1.96 1penA1 PRO 13 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 1penA1 PRO 13 HD2 0.03 0.16 -0.19 -0.04 3.68 3.63 1penA1 PRO 13 HD3 0.02 0.38 -0.22 -0.04 3.65 3.78 1penA1 ASP 14 H 0.04 0.11 -0.28 -0.55 8.40 7.73 1penA1 ASP 14 HA 0.03 0.10 0.43 -0.75 4.63 4.43 1penA1 ASP 14 HB2 0.05 0.02 -0.00 -0.04 2.71 2.73 1penA1 ASP 14 HB3 0.03 0.00 0.05 -0.04 2.70 2.75 1penA1 TYR 15 H 0.15 0.13 -0.27 -0.55 8.29 7.76 1penA1 TYR 15 HA 0.00 0.14 0.67 -0.75 4.56 4.62 1penA1 TYR 15 HB2 0.00 -0.05 0.03 -0.04 3.06 3.00 1penA1 TYR 15 HB3 0.00 0.05 0.10 -0.04 2.98 3.09 1penA1 TYR 15 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 1penA1 TYR 15 HE2 0.00 -0.06 -0.02 -0.04 6.85 6.73 1penA1 CYS 16 H 0.06 0.53 -0.00 -0.55 8.50 8.54 1penA1 CYS 16 HA -0.25 0.09 0.39 -0.75 4.58 4.05 1penA1 CYS 16 HB2 0.01 0.16 0.05 -0.04 2.97 3.15 1penA1 CYS 16 HB3 -0.03 0.00 0.06 -0.04 2.97 2.96