============================================================================= 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 2.770 -2.369 -2.691 -99.200 -91.000 TRP6 9 1.020 1.634 -0.353 -2.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cefA3 CYS 1 HA -0.03 -0.03 0.16 -0.75 4.58 3.92 2cefA3 CYS 1 HB2 -0.06 -0.03 -0.08 -0.04 2.97 2.76 2cefA3 CYS 1 HB3 -0.05 -0.05 -0.03 -0.04 2.97 2.80 2cefA3 ARG 2 H -0.04 0.09 0.02 -0.55 8.46 7.97 2cefA3 ARG 2 HA -0.05 0.16 0.57 -0.75 4.34 4.26 2cefA3 ARG 2 HB2 -0.03 -0.06 0.19 -0.04 1.90 1.96 2cefA3 ARG 2 HB3 -0.03 0.03 0.14 -0.04 1.80 1.90 2cefA3 ARG 2 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 2cefA3 ARG 2 HG3 -0.01 0.07 0.01 -0.04 1.67 1.69 2cefA3 ARG 2 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.17 2cefA3 ARG 2 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2cefA3 LYS 3 H -0.14 0.68 0.08 -0.55 8.42 8.48 2cefA3 LYS 3 HA -0.34 0.05 0.56 -0.75 4.32 3.84 2cefA3 LYS 3 HB2 -0.13 0.09 -0.48 -0.04 1.87 1.31 2cefA3 LYS 3 HB3 -0.16 0.02 -0.15 -0.04 1.79 1.46 2cefA3 LYS 3 HG2 -0.23 -0.25 0.09 -0.04 1.46 1.03 2cefA3 LYS 3 HG3 -0.20 0.06 0.13 -0.04 1.46 1.41 2cefA3 LYS 3 HD2 -0.10 0.01 -0.04 -0.04 1.69 1.52 2cefA3 LYS 3 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.53 2cefA3 LYS 3 HE2 -0.08 0.03 0.00 -0.04 2.99 2.90 2cefA3 LYS 3 HE3 -0.08 0.03 -0.09 -0.04 2.99 2.81 2cefA3 ALA 4 H -0.65 0.10 0.14 -0.55 8.40 7.44 2cefA3 ALA 4 HA -0.68 0.15 0.39 -0.75 4.34 3.44 2cefA3 ALA 4 HB3 -1.06 -0.03 0.14 -0.04 1.41 0.41 2cefA3 GLY 5 H -0.22 -0.01 -0.18 -0.55 8.43 7.47 2cefA3 GLY 5 HA2 -0.09 0.20 0.31 -0.51 4.01 3.92 2cefA3 GLY 5 HA3 -0.09 0.01 0.24 -0.51 4.01 3.65 2cefA3 VAL 6 H -0.09 -0.11 -0.03 -0.55 8.24 7.46 2cefA3 VAL 6 HA -0.02 0.17 0.58 -0.75 4.13 4.10 2cefA3 VAL 6 HB -0.01 0.27 -0.37 -0.04 2.12 1.98 2cefA3 VAL 6 HG13 0.01 -0.05 -0.24 -0.04 0.97 0.66 2cefA3 VAL 6 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 2cefA3 GLY 7 H -0.06 -0.11 0.08 -0.55 8.43 7.80 2cefA3 GLY 7 HA2 0.01 0.26 0.73 -0.51 4.01 4.50 2cefA3 GLY 7 HA3 -0.01 0.01 0.33 -0.51 4.01 3.82 2cefA3 GLN 8 H -0.05 -0.08 0.10 -0.55 8.47 7.90 2cefA3 GLN 8 HA 0.25 -0.01 0.22 -0.75 4.36 4.06 2cefA3 GLN 8 HE21 0.06 -0.04 0.02 -0.04 6.97 6.98 2cefA3 GLN 8 HE22 0.08 0.04 0.01 -0.04 7.69 7.78 2cefA3 GLN 8 HB2 0.12 0.13 -0.15 -0.04 2.15 2.21 2cefA3 GLN 8 HB3 0.28 0.05 0.08 -0.04 2.02 2.39 2cefA3 GLN 8 HG2 0.38 -0.03 0.03 -0.04 2.40 2.75 2cefA3 GLN 8 HG3 0.03 -0.09 0.03 -0.04 2.39 2.31 2cefA3 TRP 10 H 0.23 0.14 0.03 -0.55 7.97 7.82 2cefA3 TRP 10 HA 0.00 0.04 0.17 -0.75 4.62 4.08 2cefA3 TRP 10 HD1 0.00 -0.11 -0.38 -0.04 7.22 6.69 2cefA3 TRP 10 HE1 0.00 0.04 -0.08 -0.04 10.20 10.12 2cefA3 TRP 10 HE3 0.00 0.07 0.00 -0.04 7.59 7.63 2cefA3 TRP 10 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.34 2cefA3 TRP 10 HZ3 0.00 0.13 -0.11 -0.04 7.13 7.11 2cefA3 TRP 10 HH2 0.00 0.05 -0.20 -0.04 7.19 7.00 2cefA3 TRP 10 HB2 0.00 -0.01 0.15 -0.04 3.23 3.32 2cefA3 TRP 10 HB3 0.00 0.04 0.12 -0.04 3.23 3.35 2cefA3 LYS 11 H -0.01 0.12 0.06 -0.55 8.42 8.04 2cefA3 LYS 11 HA -0.26 0.10 0.36 -0.75 4.32 3.77 2cefA3 LYS 11 HB2 -0.21 0.06 0.07 -0.04 1.87 1.75 2cefA3 LYS 11 HB3 -0.09 -0.03 0.10 -0.04 1.79 1.73 2cefA3 LYS 11 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 2cefA3 LYS 11 HG3 -1.01 -0.21 0.00 -0.04 1.46 0.20 2cefA3 LYS 11 HD2 -0.42 0.26 -0.34 -0.04 1.69 1.15 2cefA3 LYS 11 HD3 -0.17 -0.03 -0.10 -0.04 1.68 1.34 2cefA3 LYS 11 HE2 -1.02 -0.23 -0.36 -0.04 2.99 1.34 2cefA3 LYS 11 HE3 -0.27 0.27 -0.43 -0.04 2.99 2.51 2cefA3 GLU 12 H -2.70 -0.10 -0.24 -0.55 8.60 5.02 2cefA3 GLU 12 HA -1.08 -0.10 0.21 -0.75 4.29 2.56 2cefA3 GLU 12 HB2 -0.36 0.25 -0.11 -0.04 2.09 1.82 2cefA3 GLU 12 HB3 -0.23 -0.06 0.01 -0.04 1.99 1.68 2cefA3 GLU 12 HG2 -0.06 -0.10 -0.11 -0.04 2.34 2.03 2cefA3 GLU 12 HG3 -0.56 -0.02 -0.43 -0.04 2.34 1.29 2cefA3 ASN 13 H -0.12 0.05 0.03 -0.55 8.53 7.95 2cefA3 ASN 13 HA -0.03 0.03 0.23 -0.75 4.76 4.24 2cefA3 ASN 13 HD21 -0.05 0.05 0.02 -0.04 7.03 7.01 2cefA3 ASN 13 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 2cefA3 ASN 13 HB2 -0.10 -0.01 -0.16 -0.04 2.88 2.58 2cefA3 ASN 13 HB3 -0.12 0.23 0.17 -0.04 2.79 3.03 2cefA3 PRO 15 HA 0.40 -0.01 0.09 -0.51 4.44 4.41 2cefA3 PRO 15 HB2 0.05 0.10 -0.08 -0.04 2.28 2.30 2cefA3 PRO 15 HB3 0.13 -0.07 0.02 -0.04 2.02 2.06 2cefA3 PRO 15 HG2 0.06 0.00 0.01 -0.04 2.03 2.07 2cefA3 PRO 15 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 2cefA3 PRO 15 HD2 0.09 -0.02 0.09 -0.04 3.68 3.81 2cefA3 PRO 15 HD3 0.17 -0.03 0.14 -0.04 3.65 3.89 2cefA3 LEU 16 H 0.08 0.12 0.09 -0.55 8.37 8.11 2cefA3 LEU 16 HA 0.04 0.16 0.35 -0.75 4.35 4.15 2cefA3 LEU 16 HG 0.04 -0.20 0.16 -0.04 1.64 1.60 2cefA3 LEU 16 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2cefA3 LEU 16 HD23 0.04 0.03 0.06 -0.04 0.89 0.98 2cefA3 LEU 16 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 2cefA3 LEU 16 HB3 0.03 0.06 0.08 -0.04 1.64 1.77 2cefA3 ASN 17 H 0.04 0.06 0.07 -0.55 8.53 8.16 2cefA3 ASN 17 HA 0.03 -0.03 0.27 -0.75 4.76 4.27 2cefA3 ASN 17 HD21 0.03 0.02 -0.05 -0.04 7.03 6.99 2cefA3 ASN 17 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 2cefA3 ASN 17 HB2 0.05 0.19 -0.32 -0.04 2.88 2.77 2cefA3 ASN 17 HB3 0.03 0.03 0.12 -0.04 2.79 2.93 2cefA3 VAL 18 H 0.02 -0.06 -0.26 -0.55 8.24 7.40 2cefA3 VAL 18 HA 0.02 0.19 0.47 -0.75 4.13 4.05 2cefA3 VAL 18 HB 0.01 -0.11 0.04 -0.04 2.12 2.03 2cefA3 VAL 18 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2cefA3 VAL 18 HG23 0.02 0.00 -0.05 -0.04 0.95 0.87 2cefA3 SER 19 H 0.01 -0.05 -0.16 -0.55 8.46 7.71 2cefA3 SER 19 HA 0.01 0.01 0.11 -0.75 4.49 3.86 2cefA3 SER 19 HB2 0.01 0.21 -0.26 -0.04 3.95 3.87 2cefA3 SER 19 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.88