============================================================================= 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 10 1.040 1.453 3.325 4.125 -99.200 -91.000 TRP6 10 1.020 -0.771 3.163 4.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cehA9 CYS 1 HA 0.01 0.01 0.19 -0.75 4.58 4.04 2cehA9 CYS 1 HB2 0.01 0.03 -0.08 -0.04 2.97 2.90 2cehA9 CYS 1 HB3 0.01 0.01 0.03 -0.04 2.97 2.99 2cehA9 ARG 2 H 0.01 0.02 0.04 -0.55 8.46 7.99 2cehA9 ARG 2 HA 0.02 -0.14 0.37 -0.75 4.34 3.83 2cehA9 ARG 2 HB2 0.01 -0.04 -0.09 -0.04 1.90 1.75 2cehA9 ARG 2 HB3 0.02 0.22 0.17 -0.04 1.80 2.17 2cehA9 ARG 2 HG2 0.03 0.11 -0.14 -0.04 1.67 1.63 2cehA9 ARG 2 HG3 0.02 -0.10 -0.09 -0.04 1.67 1.47 2cehA9 ARG 2 HD2 0.01 0.02 -0.04 -0.04 3.22 3.18 2cehA9 ARG 2 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2cehA9 LYS 3 H 0.02 -0.04 0.12 -0.55 8.42 7.97 2cehA9 LYS 3 HA 0.05 0.28 0.74 -0.75 4.32 4.63 2cehA9 LYS 3 HB2 0.02 -0.11 0.20 -0.04 1.87 1.94 2cehA9 LYS 3 HB3 0.02 -0.04 0.06 -0.04 1.79 1.80 2cehA9 LYS 3 HG2 0.03 0.10 0.00 -0.04 1.46 1.56 2cehA9 LYS 3 HG3 0.02 -0.04 -0.11 -0.04 1.46 1.30 2cehA9 LYS 3 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2cehA9 LYS 3 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2cehA9 LYS 3 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2cehA9 LYS 3 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2cehA9 ALA 4 H 0.03 -0.02 0.12 -0.55 8.40 7.98 2cehA9 ALA 4 HA 0.02 -0.04 0.29 -0.75 4.34 3.86 2cehA9 ALA 4 HB3 0.05 0.08 -0.03 -0.04 1.41 1.46 2cehA9 GLY 5 H 0.02 -0.02 -0.34 -0.55 8.43 7.53 2cehA9 GLY 5 HA2 -0.02 -0.02 0.63 -0.51 4.01 4.09 2cehA9 GLY 5 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 2cehA9 VAL 6 H -0.06 -0.00 0.18 -0.55 8.24 7.81 2cehA9 VAL 6 HA -0.09 0.26 0.43 -0.75 4.13 3.98 2cehA9 VAL 6 HB -0.27 -0.03 -0.00 -0.04 2.12 1.78 2cehA9 VAL 6 HG13 -0.76 -0.01 0.07 -0.04 0.97 0.21 2cehA9 VAL 6 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.61 2cehA9 GLY 7 H -0.05 0.08 0.12 -0.55 8.43 8.04 2cehA9 GLY 7 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 2cehA9 GLY 7 HA3 -0.05 0.01 0.48 -0.51 4.01 3.95 2cehA9 GLN 8 H 0.13 0.53 0.05 -0.55 8.47 8.63 2cehA9 GLN 8 HA 0.52 -0.13 0.31 -0.75 4.36 4.31 2cehA9 GLN 8 HE21 0.09 -0.07 0.03 -0.04 6.97 6.98 2cehA9 GLN 8 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 2cehA9 GLN 8 HB2 0.11 0.23 0.25 -0.04 2.15 2.70 2cehA9 GLN 8 HB3 0.13 -0.08 0.11 -0.04 2.02 2.13 2cehA9 GLN 8 HG2 0.22 -0.07 0.04 -0.04 2.40 2.55 2cehA9 GLN 8 HG3 0.12 -0.02 -0.30 -0.04 2.39 2.15 2cehA9 SER 9 H 0.13 -0.02 0.05 -0.55 8.46 8.08 2cehA9 SER 9 HA 0.03 -0.02 0.24 -0.75 4.49 3.98 2cehA9 SER 9 HB2 0.07 -0.08 -0.24 -0.04 3.95 3.65 2cehA9 SER 9 HB3 0.09 0.20 0.18 -0.04 3.93 4.36 2cehA9 TRP 10 H -0.19 -0.19 -0.02 -0.55 7.97 7.03 2cehA9 TRP 10 HA 0.00 0.28 0.67 -0.75 4.62 4.82 2cehA9 TRP 10 HD1 0.00 -0.05 -0.43 -0.04 7.22 6.71 2cehA9 TRP 10 HE1 0.00 -0.05 0.11 -0.04 10.20 10.22 2cehA9 TRP 10 HE3 0.00 0.09 -0.08 -0.04 7.59 7.56 2cehA9 TRP 10 HZ2 0.00 -0.01 0.06 -0.04 7.44 7.45 2cehA9 TRP 10 HZ3 0.00 0.05 -0.02 -0.04 7.13 7.12 2cehA9 TRP 10 HH2 0.00 0.03 0.00 -0.04 7.19 7.19 2cehA9 TRP 10 HB2 0.00 0.02 0.04 -0.04 3.23 3.25 2cehA9 TRP 10 HB3 0.00 0.21 -0.14 -0.04 3.23 3.26 2cehA9 LYS 11 H -1.62 -0.13 0.15 -0.55 8.42 6.27 2cehA9 LYS 11 HA -0.32 0.19 0.49 -0.75 4.32 3.92 2cehA9 LYS 11 HB2 -0.29 0.06 0.13 -0.04 1.87 1.73 2cehA9 LYS 11 HB3 -0.22 0.12 -0.05 -0.04 1.79 1.59 2cehA9 LYS 11 HG2 -0.34 0.03 -0.03 -0.04 1.46 1.07 2cehA9 LYS 11 HG3 -2.11 -0.25 0.07 -0.04 1.46 -0.87 2cehA9 LYS 11 HD2 -0.46 0.24 -0.33 -0.04 1.69 1.10 2cehA9 LYS 11 HD3 -0.23 0.02 -0.07 -0.04 1.68 1.36 2cehA9 LYS 11 HE2 -0.56 -0.12 -0.09 -0.04 2.99 2.17 2cehA9 LYS 11 HE3 -0.18 0.03 -0.18 -0.04 2.99 2.62 2cehA9 GLU 12 H -1.89 -0.00 0.17 -0.55 8.60 6.33 2cehA9 GLU 12 HA -0.43 -0.04 0.44 -0.75 4.29 3.51 2cehA9 GLU 12 HB2 -0.25 0.28 0.05 -0.04 2.09 2.13 2cehA9 GLU 12 HB3 -0.14 -0.06 0.12 -0.04 1.99 1.87 2cehA9 GLU 12 HG2 -0.45 -0.25 0.00 -0.04 2.34 1.60 2cehA9 GLU 12 HG3 -0.12 0.10 0.01 -0.04 2.34 2.30 2cehA9 ASN 13 H -0.08 0.06 0.16 -0.55 8.53 8.12 2cehA9 ASN 13 HA -0.09 0.28 0.75 -0.75 4.76 4.94 2cehA9 ASN 13 HD21 0.15 -0.04 0.02 -0.04 7.03 7.12 2cehA9 ASN 13 HD22 0.14 0.03 0.02 -0.04 7.74 7.89 2cehA9 ASN 13 HB2 -0.01 0.05 0.13 -0.04 2.88 3.01 2cehA9 ASN 13 HB3 -0.04 -0.00 -0.08 -0.04 2.79 2.63 2cehA9 SER 14 H -0.05 -0.01 0.02 -0.55 8.46 7.87 2cehA9 SER 14 HA -0.01 0.08 0.37 -0.75 4.49 4.17 2cehA9 SER 14 HB2 -0.03 0.07 0.04 -0.04 3.95 3.98 2cehA9 SER 14 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.89 2cehA9 PRO 15 HA -0.01 0.23 0.62 -0.51 4.44 4.77 2cehA9 PRO 15 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.27 2cehA9 PRO 15 HB3 -0.01 0.12 0.15 -0.04 2.02 2.24 2cehA9 PRO 15 HG2 -0.00 -0.06 0.05 -0.04 2.03 1.98 2cehA9 PRO 15 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2cehA9 PRO 15 HD2 -0.00 0.04 0.26 -0.04 3.68 3.93 2cehA9 PRO 15 HD3 -0.00 0.22 0.22 -0.04 3.65 4.05 2cehA9 LEU 16 H -0.01 0.09 -0.19 -0.55 8.37 7.71 2cehA9 LEU 16 HA -0.01 0.02 0.23 -0.75 4.35 3.84 2cehA9 LEU 16 HG -0.01 0.10 -0.20 -0.04 1.64 1.49 2cehA9 LEU 16 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 2cehA9 LEU 16 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.61 2cehA9 LEU 16 HB2 -0.02 0.02 0.07 -0.04 1.64 1.68 2cehA9 LEU 16 HB3 -0.02 0.01 -0.14 -0.04 1.64 1.46 2cehA9 ASN 17 H -0.01 -0.02 -0.74 -0.55 8.53 7.21 2cehA9 ASN 17 HA -0.00 -0.05 0.20 -0.75 4.76 4.16 2cehA9 ASN 17 HD21 -0.00 -0.07 -0.05 -0.04 7.03 6.87 2cehA9 ASN 17 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2cehA9 ASN 17 HB2 -0.00 -0.04 -0.40 -0.04 2.88 2.40 2cehA9 ASN 17 HB3 -0.00 0.09 0.19 -0.04 2.79 3.02 2cehA9 VAL 18 H -0.01 0.42 -0.01 -0.55 8.24 8.10 2cehA9 VAL 18 HA -0.01 0.08 0.45 -0.75 4.13 3.90 2cehA9 VAL 18 HB -0.01 -0.03 0.14 -0.04 2.12 2.19 2cehA9 VAL 18 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2cehA9 VAL 18 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 2cehA9 SER 19 H -0.00 -0.01 -0.23 -0.55 8.46 7.67 2cehA9 SER 19 HA -0.00 -0.00 0.10 -0.75 4.49 3.83 2cehA9 SER 19 HB2 -0.00 0.22 -0.16 -0.04 3.95 3.96 2cehA9 SER 19 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88