============================================================================= 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. TRP 9 1.040 2.771 -2.449 -2.942 -99.200 -91.000 TRP6 9 1.020 1.671 -0.437 -2.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cefA4 CYS 1 HA -0.07 -0.06 0.20 -0.75 4.58 3.89 2cefA4 CYS 1 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 2cefA4 CYS 1 HB3 -0.01 -0.01 -0.04 -0.04 2.97 2.87 2cefA4 ARG 2 H -0.12 0.14 0.06 -0.55 8.46 7.99 2cefA4 ARG 2 HA -0.06 0.07 0.46 -0.75 4.34 4.06 2cefA4 ARG 2 HB2 -0.04 0.19 -0.13 -0.04 1.90 1.88 2cefA4 ARG 2 HB3 -0.06 -0.12 0.06 -0.04 1.80 1.65 2cefA4 ARG 2 HG2 -0.04 -0.05 -0.08 -0.04 1.67 1.46 2cefA4 ARG 2 HG3 -0.02 0.03 0.11 -0.04 1.67 1.74 2cefA4 ARG 2 HD2 -0.02 0.05 0.01 -0.04 3.22 3.21 2cefA4 ARG 2 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2cefA4 LYS 3 H -0.13 0.13 0.18 -0.55 8.42 8.04 2cefA4 LYS 3 HA -0.21 0.20 0.77 -0.75 4.32 4.33 2cefA4 LYS 3 HB2 -0.13 0.05 0.11 -0.04 1.87 1.86 2cefA4 LYS 3 HB3 -0.15 -0.21 0.15 -0.04 1.79 1.55 2cefA4 LYS 3 HG2 -0.08 0.07 0.04 -0.04 1.46 1.45 2cefA4 LYS 3 HG3 -0.08 0.02 0.01 -0.04 1.46 1.37 2cefA4 LYS 3 HD2 -0.06 0.03 0.01 -0.04 1.69 1.63 2cefA4 LYS 3 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.52 2cefA4 LYS 3 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2cefA4 LYS 3 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 2cefA4 ALA 4 H -0.38 0.25 0.22 -0.55 8.40 7.95 2cefA4 ALA 4 HA -0.77 0.19 0.64 -0.75 4.34 3.65 2cefA4 ALA 4 HB3 -0.98 -0.01 0.05 -0.04 1.41 0.42 2cefA4 GLY 5 H -0.19 0.01 -0.23 -0.55 8.43 7.47 2cefA4 GLY 5 HA2 -0.09 0.18 0.56 -0.51 4.01 4.15 2cefA4 GLY 5 HA3 -0.09 0.04 0.25 -0.51 4.01 3.70 2cefA4 VAL 6 H -0.08 -0.03 -0.06 -0.55 8.24 7.52 2cefA4 VAL 6 HA -0.02 0.13 0.48 -0.75 4.13 3.97 2cefA4 VAL 6 HB -0.01 0.28 -0.15 -0.04 2.12 2.20 2cefA4 VAL 6 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.54 2cefA4 VAL 6 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2cefA4 GLY 7 H -0.06 0.09 -0.13 -0.55 8.43 7.78 2cefA4 GLY 7 HA2 0.02 0.17 0.49 -0.51 4.01 4.18 2cefA4 GLY 7 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 2cefA4 GLN 8 H 0.08 0.25 -0.02 -0.55 8.47 8.24 2cefA4 GLN 8 HA 0.43 0.11 0.46 -0.75 4.36 4.60 2cefA4 GLN 8 HE21 0.16 0.01 -0.01 -0.04 6.97 7.08 2cefA4 GLN 8 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.68 2cefA4 GLN 8 HB2 0.15 0.03 -0.01 -0.04 2.15 2.28 2cefA4 GLN 8 HB3 0.26 0.05 -0.02 -0.04 2.02 2.26 2cefA4 GLN 8 HG2 0.31 0.02 -0.04 -0.04 2.40 2.65 2cefA4 GLN 8 HG3 0.52 0.05 0.11 -0.04 2.39 3.03 2cefA4 TRP 10 H 0.29 0.05 0.03 -0.55 7.97 7.80 2cefA4 TRP 10 HA 0.00 0.03 0.18 -0.75 4.62 4.08 2cefA4 TRP 10 HD1 0.00 -0.17 0.11 -0.04 7.22 7.11 2cefA4 TRP 10 HE1 0.00 0.08 0.03 -0.04 10.20 10.27 2cefA4 TRP 10 HE3 0.00 0.04 0.06 -0.04 7.59 7.64 2cefA4 TRP 10 HZ2 0.00 0.06 0.01 -0.04 7.44 7.47 2cefA4 TRP 10 HZ3 0.00 0.13 -0.05 -0.04 7.13 7.17 2cefA4 TRP 10 HH2 0.00 0.09 -0.09 -0.04 7.19 7.15 2cefA4 TRP 10 HB2 0.00 -0.03 0.17 -0.04 3.23 3.33 2cefA4 TRP 10 HB3 0.00 0.07 0.13 -0.04 3.23 3.39 2cefA4 LYS 11 H -0.00 0.14 0.09 -0.55 8.42 8.08 2cefA4 LYS 11 HA -0.26 0.16 0.44 -0.75 4.32 3.90 2cefA4 LYS 11 HB2 -0.22 0.06 0.04 -0.04 1.87 1.70 2cefA4 LYS 11 HB3 -0.10 0.01 0.08 -0.04 1.79 1.73 2cefA4 LYS 11 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.43 2cefA4 LYS 11 HG3 -0.95 -0.16 0.03 -0.04 1.46 0.34 2cefA4 LYS 11 HD2 -0.47 0.02 -0.48 -0.04 1.69 0.73 2cefA4 LYS 11 HD3 -0.17 0.05 -0.12 -0.04 1.68 1.40 2cefA4 LYS 11 HE2 0.13 0.06 -0.12 -0.04 2.99 3.02 2cefA4 LYS 11 HE3 -0.60 -0.29 -0.16 -0.04 2.99 1.89 2cefA4 GLU 12 H -2.69 -0.04 -0.23 -0.55 8.60 5.10 2cefA4 GLU 12 HA -1.01 -0.05 0.23 -0.75 4.29 2.70 2cefA4 GLU 12 HB2 -0.35 0.19 -0.18 -0.04 2.09 1.70 2cefA4 GLU 12 HB3 -0.21 0.00 0.03 -0.04 1.99 1.77 2cefA4 GLU 12 HG2 -0.11 -0.06 -0.17 -0.04 2.34 1.96 2cefA4 GLU 12 HG3 -0.65 -0.04 -0.49 -0.04 2.34 1.12 2cefA4 ASN 13 H -0.58 0.03 -0.08 -0.55 8.53 7.36 2cefA4 ASN 13 HA -0.09 0.14 0.30 -0.75 4.76 4.36 2cefA4 ASN 13 HD21 -0.06 0.09 0.11 -0.04 7.03 7.12 2cefA4 ASN 13 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 2cefA4 ASN 13 HB2 -0.18 0.27 -0.26 -0.04 2.88 2.67 2cefA4 ASN 13 HB3 -0.16 -0.05 -0.12 -0.04 2.79 2.41 2cefA4 PRO 15 HA 0.24 -0.06 0.14 -0.51 4.44 4.25 2cefA4 PRO 15 HB2 0.04 0.05 -0.11 -0.04 2.28 2.22 2cefA4 PRO 15 HB3 0.02 0.01 -0.09 -0.04 2.02 1.92 2cefA4 PRO 15 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 2cefA4 PRO 15 HG3 0.04 0.07 0.02 -0.04 2.03 2.11 2cefA4 PRO 15 HD2 0.09 -0.01 -0.03 -0.04 3.68 3.69 2cefA4 PRO 15 HD3 0.12 0.03 0.08 -0.04 3.65 3.84 2cefA4 LEU 16 H 0.07 0.22 0.04 -0.55 8.37 8.16 2cefA4 LEU 16 HA 0.06 0.04 0.43 -0.75 4.35 4.13 2cefA4 LEU 16 HG 0.03 -0.22 0.03 -0.04 1.64 1.44 2cefA4 LEU 16 HD13 0.05 0.03 0.09 -0.04 0.93 1.06 2cefA4 LEU 16 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2cefA4 LEU 16 HB2 0.05 0.23 -0.06 -0.04 1.64 1.82 2cefA4 LEU 16 HB3 0.03 -0.08 0.06 -0.04 1.64 1.62 2cefA4 ASN 17 H 0.03 0.23 0.13 -0.55 8.53 8.38 2cefA4 ASN 17 HA 0.02 0.14 0.44 -0.75 4.76 4.61 2cefA4 ASN 17 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 2cefA4 ASN 17 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2cefA4 ASN 17 HB2 0.01 0.05 0.10 -0.04 2.88 3.01 2cefA4 ASN 17 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 2cefA4 VAL 18 H 0.02 0.00 -0.27 -0.55 8.24 7.44 2cefA4 VAL 18 HA 0.01 0.14 0.52 -0.75 4.13 4.05 2cefA4 VAL 18 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 2cefA4 VAL 18 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2cefA4 VAL 18 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.91 2cefA4 SER 19 H 0.02 0.15 -0.40 -0.55 8.46 7.68 2cefA4 SER 19 HA 0.02 0.08 0.12 -0.75 4.49 3.95 2cefA4 SER 19 HB2 0.01 0.14 -0.04 -0.04 3.95 4.02 2cefA4 SER 19 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93