============================================================================= 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 2.336 -2.317 -3.408 -99.200 -91.000 TRP6 9 1.020 1.095 -0.294 -3.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cefA6 CYS 1 HA -0.04 -0.07 0.20 -0.75 4.58 3.92 2cefA6 CYS 1 HB2 -0.02 0.02 0.04 -0.04 2.97 2.97 2cefA6 CYS 1 HB3 -0.02 0.01 0.07 -0.04 2.97 2.99 2cefA6 ARG 2 H -0.07 0.14 0.06 -0.55 8.46 8.04 2cefA6 ARG 2 HA -0.12 -0.04 0.32 -0.75 4.34 3.75 2cefA6 ARG 2 HB2 -0.04 0.00 0.15 -0.04 1.90 1.97 2cefA6 ARG 2 HB3 -0.04 0.01 0.06 -0.04 1.80 1.78 2cefA6 ARG 2 HG2 -0.02 -0.03 -0.48 -0.04 1.67 1.09 2cefA6 ARG 2 HG3 -0.01 0.07 -0.07 -0.04 1.67 1.62 2cefA6 ARG 2 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2cefA6 ARG 2 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2cefA6 LYS 3 H -0.14 0.08 -0.31 -0.55 8.42 7.50 2cefA6 LYS 3 HA -0.11 0.21 0.74 -0.75 4.32 4.40 2cefA6 LYS 3 HB2 -0.05 0.11 -0.01 -0.04 1.87 1.88 2cefA6 LYS 3 HB3 -0.01 -0.18 0.19 -0.04 1.79 1.75 2cefA6 LYS 3 HG2 0.04 -0.02 0.02 -0.04 1.46 1.47 2cefA6 LYS 3 HG3 -0.01 0.22 -0.32 -0.04 1.46 1.31 2cefA6 LYS 3 HD2 0.00 0.07 -0.02 -0.04 1.69 1.70 2cefA6 LYS 3 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 2cefA6 LYS 3 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2cefA6 LYS 3 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2cefA6 ALA 4 H -0.50 0.24 -0.08 -0.55 8.40 7.52 2cefA6 ALA 4 HA -0.73 0.11 0.30 -0.75 4.34 3.26 2cefA6 ALA 4 HB3 -1.04 0.03 0.01 -0.04 1.41 0.36 2cefA6 GLY 5 H -0.18 0.01 -0.44 -0.55 8.43 7.27 2cefA6 GLY 5 HA2 -0.10 0.16 0.60 -0.51 4.01 4.16 2cefA6 GLY 5 HA3 -0.09 0.05 0.24 -0.51 4.01 3.70 2cefA6 VAL 6 H -0.09 -0.05 -0.03 -0.55 8.24 7.52 2cefA6 VAL 6 HA -0.02 0.17 0.69 -0.75 4.13 4.23 2cefA6 VAL 6 HB 0.02 0.04 -0.12 -0.04 2.12 2.01 2cefA6 VAL 6 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 2cefA6 VAL 6 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 2cefA6 GLY 7 H -0.03 0.13 0.28 -0.55 8.43 8.26 2cefA6 GLY 7 HA2 0.02 0.21 0.83 -0.51 4.01 4.56 2cefA6 GLY 7 HA3 0.01 0.02 0.36 -0.51 4.01 3.90 2cefA6 GLN 8 H 0.04 0.34 0.19 -0.55 8.47 8.49 2cefA6 GLN 8 HA 0.50 -0.03 0.13 -0.75 4.36 4.20 2cefA6 GLN 8 HE21 0.16 -0.07 -0.02 -0.04 6.97 7.00 2cefA6 GLN 8 HE22 0.10 0.03 -0.02 -0.04 7.69 7.76 2cefA6 GLN 8 HB2 0.15 0.20 -0.13 -0.04 2.15 2.33 2cefA6 GLN 8 HB3 0.25 -0.01 0.04 -0.04 2.02 2.26 2cefA6 GLN 8 HG2 0.50 -0.05 -0.03 -0.04 2.40 2.78 2cefA6 GLN 8 HG3 0.16 -0.05 -0.04 -0.04 2.39 2.41 2cefA6 TRP 10 H 0.20 0.15 0.02 -0.55 7.97 7.79 2cefA6 TRP 10 HA 0.00 0.02 0.18 -0.75 4.62 4.07 2cefA6 TRP 10 HD1 0.00 -0.12 -0.10 -0.04 7.22 6.96 2cefA6 TRP 10 HE1 0.00 0.05 -0.12 -0.04 10.20 10.09 2cefA6 TRP 10 HE3 0.00 0.03 0.08 -0.04 7.59 7.66 2cefA6 TRP 10 HZ2 0.00 0.06 -0.06 -0.04 7.44 7.40 2cefA6 TRP 10 HZ3 0.00 0.09 0.04 -0.04 7.13 7.22 2cefA6 TRP 10 HH2 0.00 0.04 0.02 -0.04 7.19 7.21 2cefA6 TRP 10 HB2 0.00 -0.04 0.16 -0.04 3.23 3.30 2cefA6 TRP 10 HB3 0.00 0.04 0.11 -0.04 3.23 3.34 2cefA6 LYS 11 H 0.07 0.10 0.09 -0.55 8.42 8.13 2cefA6 LYS 11 HA -0.24 0.13 0.48 -0.75 4.32 3.94 2cefA6 LYS 11 HB2 -0.20 0.05 0.10 -0.04 1.87 1.78 2cefA6 LYS 11 HB3 -0.07 -0.03 0.11 -0.04 1.79 1.77 2cefA6 LYS 11 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 2cefA6 LYS 11 HG3 -0.83 -0.17 0.11 -0.04 1.46 0.52 2cefA6 LYS 11 HD2 -0.43 0.21 -0.25 -0.04 1.69 1.18 2cefA6 LYS 11 HD3 -0.17 -0.05 -0.02 -0.04 1.68 1.41 2cefA6 LYS 11 HE2 -1.09 -0.16 0.00 -0.04 2.99 1.70 2cefA6 LYS 11 HE3 -0.29 0.10 0.01 -0.04 2.99 2.76 2cefA6 GLU 12 H -2.63 -0.08 -0.16 -0.55 8.60 5.18 2cefA6 GLU 12 HA -1.06 -0.02 0.17 -0.75 4.29 2.62 2cefA6 GLU 12 HB2 -0.34 0.22 -0.14 -0.04 2.09 1.79 2cefA6 GLU 12 HB3 -0.22 -0.17 0.10 -0.04 1.99 1.66 2cefA6 GLU 12 HG2 -0.18 -0.09 -0.23 -0.04 2.34 1.81 2cefA6 GLU 12 HG3 -0.59 -0.02 -0.65 -0.04 2.34 1.04 2cefA6 ASN 13 H -0.16 0.12 0.03 -0.55 8.53 7.97 2cefA6 ASN 13 HA -0.08 0.03 0.22 -0.75 4.76 4.18 2cefA6 ASN 13 HD21 -0.06 0.02 0.04 -0.04 7.03 6.99 2cefA6 ASN 13 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.66 2cefA6 ASN 13 HB2 -0.14 0.03 -0.18 -0.04 2.88 2.55 2cefA6 ASN 13 HB3 -0.14 0.19 -0.00 -0.04 2.79 2.79 2cefA6 PRO 15 HA 0.41 -0.04 0.21 -0.51 4.44 4.51 2cefA6 PRO 15 HB2 0.24 0.04 -0.04 -0.04 2.28 2.47 2cefA6 PRO 15 HB3 0.55 -0.05 -0.03 -0.04 2.02 2.45 2cefA6 PRO 15 HG2 0.11 -0.02 0.07 -0.04 2.03 2.15 2cefA6 PRO 15 HG3 0.16 0.04 -0.09 -0.04 2.03 2.10 2cefA6 PRO 15 HD2 0.05 0.07 1.14 -0.04 3.68 4.90 2cefA6 PRO 15 HD3 0.07 -0.04 -3.20 -0.04 3.65 0.43 2cefA6 LEU 16 H 0.09 0.23 0.01 -0.55 8.37 8.15 2cefA6 LEU 16 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 2cefA6 LEU 16 HG 0.03 -0.21 -0.04 -0.04 1.64 1.38 2cefA6 LEU 16 HD13 0.05 0.02 0.06 -0.04 0.93 1.02 2cefA6 LEU 16 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 2cefA6 LEU 16 HB2 0.07 0.12 -0.16 -0.04 1.64 1.64 2cefA6 LEU 16 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 2cefA6 ASN 17 H 0.03 0.17 0.04 -0.55 8.53 8.22 2cefA6 ASN 17 HA 0.02 0.26 0.78 -0.75 4.76 5.06 2cefA6 ASN 17 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 2cefA6 ASN 17 HD22 0.01 0.03 -0.01 -0.04 7.74 7.72 2cefA6 ASN 17 HB2 0.01 0.07 0.18 -0.04 2.88 3.10 2cefA6 ASN 17 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 2cefA6 VAL 18 H 0.02 0.10 -0.39 -0.55 8.24 7.43 2cefA6 VAL 18 HA 0.02 0.05 0.24 -0.75 4.13 3.68 2cefA6 VAL 18 HB 0.01 0.17 0.23 -0.04 2.12 2.49 2cefA6 VAL 18 HG13 0.01 -0.00 0.03 -0.04 0.97 0.96 2cefA6 VAL 18 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.70 2cefA6 SER 19 H 0.01 0.05 -0.67 -0.55 8.46 7.31 2cefA6 SER 19 HA 0.01 0.23 0.57 -0.75 4.49 4.55 2cefA6 SER 19 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2cefA6 SER 19 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84