============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 6 1.000 -2.574 4.215 -0.279 -99.200 -91.000 PHE 9 1.000 10.654 6.106 1.314 -99.200 -91.000 PHE 10 1.000 9.025 0.991 3.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddeA2 CYS 1 HA 0.00 -0.03 0.17 -0.75 4.58 3.97 2ddeA2 CYS 1 HB2 -0.00 -0.01 0.01 -0.04 2.97 2.93 2ddeA2 CYS 1 HB3 -0.00 -0.03 0.00 -0.04 2.97 2.90 2ddeA2 ARG 2 H 0.00 0.09 0.06 -0.55 8.46 8.06 2ddeA2 ARG 2 HA 0.01 -0.00 0.31 -0.75 4.34 3.90 2ddeA2 ARG 2 HB2 0.01 0.23 -0.21 -0.04 1.90 1.89 2ddeA2 ARG 2 HB3 0.01 -0.14 0.18 -0.04 1.80 1.81 2ddeA2 ARG 2 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 2ddeA2 ARG 2 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2ddeA2 ARG 2 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.08 2ddeA2 ARG 2 HD3 0.01 0.08 -0.29 -0.04 3.22 2.97 2ddeA2 GLN 3 H 0.01 0.20 0.10 -0.55 8.47 8.24 2ddeA2 GLN 3 HA 0.03 0.09 0.69 -0.75 4.36 4.42 2ddeA2 GLN 3 HB2 0.01 -0.02 -0.18 -0.04 2.15 1.92 2ddeA2 GLN 3 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 2ddeA2 GLN 3 HG2 0.02 0.08 -0.24 -0.04 2.40 2.22 2ddeA2 GLN 3 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 2ddeA2 GLN 3 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 2ddeA2 GLN 3 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 2ddeA2 CYS 5 H 0.06 0.05 0.08 -0.55 8.50 8.15 2ddeA2 CYS 5 HA 0.15 -0.12 0.33 -0.75 4.58 4.19 2ddeA2 CYS 5 HB2 -0.05 0.01 0.04 -0.04 2.97 2.93 2ddeA2 CYS 5 HB3 0.01 0.16 0.20 -0.04 2.97 3.31 2ddeA2 ALA 6 H 0.25 0.06 0.11 -0.55 8.40 8.27 2ddeA2 ALA 6 HA 0.08 0.28 0.83 -0.75 4.34 4.78 2ddeA2 ALA 6 HB3 0.10 0.04 0.02 -0.04 1.41 1.52 2ddeA2 PHE 7 H 0.27 -0.07 -0.22 -0.55 8.34 7.76 2ddeA2 PHE 7 HA 0.01 0.28 0.74 -0.75 4.62 4.89 2ddeA2 PHE 7 HB2 0.00 0.06 0.14 -0.04 3.15 3.31 2ddeA2 PHE 7 HB3 0.00 -0.01 -0.17 -0.04 3.06 2.84 2ddeA2 PHE 7 HD2 0.00 -0.09 0.05 -0.04 7.28 7.20 2ddeA2 PHE 7 HE2 -0.01 0.05 0.01 -0.04 7.38 7.38 2ddeA2 PHE 7 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2ddeA2 GLY 8 H -0.11 0.20 -0.18 -0.55 8.43 7.80 2ddeA2 GLY 8 HA2 -0.39 0.27 0.90 -0.51 4.01 4.29 2ddeA2 GLY 8 HA3 -0.27 -0.12 0.25 -0.51 4.01 3.36 2ddeA2 PRO 9 HA -0.08 0.17 0.48 -0.51 4.44 4.50 2ddeA2 PRO 9 HB2 -0.12 0.05 -0.01 -0.04 2.28 2.15 2ddeA2 PRO 9 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 2ddeA2 PRO 9 HG2 0.08 0.01 0.08 -0.04 2.03 2.16 2ddeA2 PRO 9 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2ddeA2 PRO 9 HD2 -0.06 -0.01 0.23 -0.04 3.68 3.80 2ddeA2 PRO 9 HD3 -0.14 0.22 0.22 -0.04 3.65 3.91 2ddeA2 PHE 10 H 0.13 0.01 -0.09 -0.55 8.34 7.85 2ddeA2 PHE 10 HA 0.05 0.27 0.65 -0.75 4.62 4.84 2ddeA2 PHE 10 HB2 0.18 -0.05 0.12 -0.04 3.15 3.36 2ddeA2 PHE 10 HB3 0.40 -0.01 0.08 -0.04 3.06 3.49 2ddeA2 PHE 10 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.26 2ddeA2 PHE 10 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 2ddeA2 PHE 10 HZ -0.03 0.00 -0.02 -0.04 7.32 7.24 2ddeA2 PHE 12 H 0.17 -0.02 0.16 -0.55 8.34 8.10 2ddeA2 PHE 12 HA 0.01 0.04 0.23 -0.75 4.62 4.14 2ddeA2 PHE 12 HB2 -0.03 0.03 0.10 -0.04 3.15 3.22 2ddeA2 PHE 12 HB3 -0.01 0.01 0.00 -0.04 3.06 3.02 2ddeA2 PHE 12 HD2 -0.06 -0.04 0.00 -0.04 7.28 7.14 2ddeA2 PHE 12 HE2 -0.25 -0.00 -0.03 -0.04 7.38 7.06 2ddeA2 PHE 12 HZ -0.19 0.01 -0.03 -0.04 7.32 7.06 2ddeA2 VAL 13 H -0.30 -0.05 0.18 -0.55 8.24 7.53 2ddeA2 VAL 13 HA -0.56 0.23 0.73 -0.75 4.13 3.77 2ddeA2 VAL 13 HB -0.24 -0.08 0.04 -0.04 2.12 1.81 2ddeA2 VAL 13 HG13 -0.22 0.03 0.04 -0.04 0.97 0.78 2ddeA2 VAL 13 HG23 -0.68 -0.02 0.01 -0.04 0.95 0.22 2ddeA2 CYS 14 H -0.10 -0.04 0.02 -0.55 8.50 7.83 2ddeA2 CYS 14 HA 0.02 -0.08 0.10 -0.75 4.58 3.87 2ddeA2 CYS 14 HB2 -0.02 0.05 -0.41 -0.04 2.97 2.55 2ddeA2 CYS 14 HB3 0.01 -0.09 -0.40 -0.04 2.97 2.44 2ddeA2 GLY 16 H 0.18 -0.04 0.13 -0.55 8.43 8.14 2ddeA2 GLY 16 HA2 -0.16 0.00 0.22 -0.51 4.01 3.56 2ddeA2 GLY 16 HA3 0.10 -0.13 0.17 -0.51 4.01 3.64 2ddeA2 ASN 17 H -0.21 0.15 -0.00 -0.55 8.53 7.93 2ddeA2 ASN 17 HA -0.04 0.27 0.73 -0.75 4.76 4.97 2ddeA2 ASN 17 HB2 -0.10 -0.02 0.05 -0.04 2.88 2.77 2ddeA2 ASN 17 HB3 -0.09 0.02 0.13 -0.04 2.79 2.81 2ddeA2 ASN 17 HD21 -0.04 -0.01 0.05 -0.04 7.03 6.99 2ddeA2 ASN 17 HD22 -0.03 0.01 0.02 -0.04 7.74 7.71 2ddeA2 LYS 19 H 0.01 0.23 -0.14 -0.55 8.42 7.96 2ddeA2 LYS 19 HA 0.02 0.10 0.03 -0.75 4.32 3.72 2ddeA2 LYS 19 HB2 0.02 -0.08 -0.13 -0.04 1.87 1.63 2ddeA2 LYS 19 HB3 0.05 -0.10 -0.04 -0.04 1.79 1.65 2ddeA2 LYS 19 HG2 0.02 0.07 0.00 -0.04 1.46 1.51 2ddeA2 LYS 19 HG3 0.01 0.00 -0.00 -0.04 1.46 1.43 2ddeA2 LYS 19 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2ddeA2 LYS 19 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2ddeA2 LYS 19 HE2 0.03 0.04 -0.00 -0.04 2.99 3.01 2ddeA2 LYS 19 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89