============================================================================= 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. TYR 14 0.840 1.384 1.431 -1.452 -99.200 -91.000 HIS 18 0.900 4.897 3.608 1.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tm6A12 GLY 1 HA2 0.01 -0.32 -0.54 -0.51 4.01 2.65 1tm6A12 GLY 1 HA3 0.00 0.02 -0.07 -0.51 4.01 3.45 1tm6A12 ARG 2 H 0.00 -0.13 0.14 -0.55 8.46 7.93 1tm6A12 ARG 2 HA -0.01 0.15 0.51 -0.75 4.34 4.24 1tm6A12 ARG 2 HB2 -0.00 -0.24 0.26 -0.04 1.90 1.88 1tm6A12 ARG 2 HB3 -0.01 0.05 0.07 -0.04 1.80 1.87 1tm6A12 ARG 2 HG2 -0.01 0.05 0.04 -0.04 1.67 1.72 1tm6A12 ARG 2 HG3 -0.00 0.05 0.01 -0.04 1.67 1.69 1tm6A12 ARG 2 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 1tm6A12 ARG 2 HD3 -0.00 -0.05 0.05 -0.04 3.22 3.17 1tm6A12 ASN 3 H -0.01 -0.12 0.04 -0.55 8.53 7.89 1tm6A12 ASN 3 HA -0.02 0.24 0.60 -0.75 4.76 4.82 1tm6A12 ASN 3 HB2 -0.09 -0.06 0.22 -0.04 2.88 2.91 1tm6A12 ASN 3 HB3 -0.06 0.06 0.12 -0.04 2.79 2.87 1tm6A12 ASN 3 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.91 1tm6A12 ASN 3 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 1tm6A12 ASP 4 H 0.02 0.44 -0.23 -0.55 8.40 8.09 1tm6A12 ASP 4 HA 0.18 0.19 0.76 -0.75 4.63 5.00 1tm6A12 ASP 4 HB2 0.04 -0.08 -0.44 -0.04 2.71 2.19 1tm6A12 ASP 4 HB3 0.08 0.06 -0.11 -0.04 2.70 2.69 1tm6A12 PRO 5 HA 0.06 0.12 0.33 -0.51 4.44 4.44 1tm6A12 PRO 5 HB2 0.11 -0.08 0.21 -0.04 2.28 2.48 1tm6A12 PRO 5 HB3 0.04 0.08 0.08 -0.04 2.02 2.17 1tm6A12 PRO 5 HG2 0.23 -0.01 0.04 -0.04 2.03 2.25 1tm6A12 PRO 5 HG3 -0.07 0.10 0.03 -0.04 2.03 2.04 1tm6A12 PRO 5 HD2 -0.14 0.25 0.08 -0.04 3.68 3.83 1tm6A12 PRO 5 HD3 -0.04 0.05 -0.52 -0.04 3.65 3.10 1tm6A12 CYS 6 H 0.23 0.10 0.08 -0.55 8.50 8.35 1tm6A12 CYS 6 HA 0.10 0.06 0.30 -0.75 4.58 4.28 1tm6A12 CYS 6 HB2 -0.72 0.09 0.09 -0.04 2.97 2.39 1tm6A12 CYS 6 HB3 -0.09 -0.02 -0.06 -0.04 2.97 2.76 1tm6A12 PRO 7 HA -0.02 0.17 0.61 -0.51 4.44 4.69 1tm6A12 PRO 7 HB2 -0.03 0.04 0.17 -0.04 2.28 2.42 1tm6A12 PRO 7 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1tm6A12 PRO 7 HG2 -0.07 0.05 -0.04 -0.04 2.03 1.94 1tm6A12 PRO 7 HG3 0.05 0.03 0.03 -0.04 2.03 2.09 1tm6A12 PRO 7 HD2 -0.50 0.09 0.00 -0.04 3.68 3.23 1tm6A12 PRO 7 HD3 -0.14 0.06 0.16 -0.04 3.65 3.68 1tm6A12 CYS 8 H -0.10 0.32 -0.51 -0.55 8.50 7.65 1tm6A12 CYS 8 HA -0.07 0.17 0.79 -0.75 4.58 4.72 1tm6A12 CYS 8 HB2 -0.08 0.04 -0.09 -0.04 2.97 2.80 1tm6A12 CYS 8 HB3 -0.06 -0.09 -0.15 -0.04 2.97 2.62 1tm6A12 GLY 9 H -0.00 0.59 0.24 -0.55 8.43 8.71 1tm6A12 GLY 9 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1tm6A12 GLY 9 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1tm6A12 SER 10 H 0.02 0.10 -0.02 -0.55 8.46 8.02 1tm6A12 SER 10 HA 0.01 0.20 0.44 -0.75 4.49 4.39 1tm6A12 SER 10 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 1tm6A12 SER 10 HB3 -0.00 0.45 -0.34 -0.04 3.93 3.99 1tm6A12 GLY 11 H 0.01 0.32 0.16 -0.55 8.43 8.37 1tm6A12 GLY 11 HA2 0.02 -0.04 0.65 -0.51 4.01 4.12 1tm6A12 GLY 11 HA3 0.01 0.11 0.36 -0.51 4.01 3.98 1tm6A12 LYS 12 H 0.02 0.14 0.05 -0.55 8.42 8.08 1tm6A12 LYS 12 HA 0.04 0.07 0.39 -0.75 4.32 4.06 1tm6A12 LYS 12 HB2 0.02 0.22 0.29 -0.04 1.87 2.36 1tm6A12 LYS 12 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1tm6A12 LYS 12 HG2 0.01 -0.24 -0.54 -0.04 1.46 0.65 1tm6A12 LYS 12 HG3 0.01 0.11 -0.12 -0.04 1.46 1.42 1tm6A12 LYS 12 HD2 0.01 0.08 -0.01 -0.04 1.69 1.72 1tm6A12 LYS 12 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1tm6A12 LYS 12 HE2 0.01 -0.02 0.12 -0.04 2.99 3.06 1tm6A12 LYS 12 HE3 0.01 -0.18 0.08 -0.04 2.99 2.86 1tm6A12 LYS 13 H 0.03 1.06 0.24 -0.55 8.42 9.20 1tm6A12 LYS 13 HA 0.02 0.10 0.30 -0.75 4.32 3.98 1tm6A12 LYS 13 HB2 0.00 0.12 0.09 -0.04 1.87 2.04 1tm6A12 LYS 13 HB3 0.02 -0.18 -0.09 -0.04 1.79 1.50 1tm6A12 LYS 13 HG2 -0.04 0.09 -0.14 -0.04 1.46 1.33 1tm6A12 LYS 13 HG3 -0.05 -0.04 -0.50 -0.04 1.46 0.83 1tm6A12 LYS 13 HD2 -0.05 0.01 -0.16 -0.04 1.69 1.45 1tm6A12 LYS 13 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1tm6A12 LYS 13 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1tm6A12 LYS 13 HE3 -0.04 0.05 -0.06 -0.04 2.99 2.90 1tm6A12 TYR 14 H 0.13 0.01 -0.55 -0.55 8.29 7.33 1tm6A12 TYR 14 HA -0.06 -0.00 0.30 -0.75 4.56 4.04 1tm6A12 TYR 14 HB2 -0.04 -0.09 0.00 -0.04 3.06 2.89 1tm6A12 TYR 14 HB3 -0.00 -0.01 0.02 -0.04 2.98 2.95 1tm6A12 TYR 14 HD2 -0.00 -0.04 -0.54 -0.04 7.15 6.53 1tm6A12 TYR 14 HE2 0.07 0.11 -0.20 -0.04 6.85 6.79 1tm6A12 LYS 15 H 0.21 0.22 -0.07 -0.55 8.42 8.22 1tm6A12 LYS 15 HA 0.20 -0.00 0.39 -0.75 4.32 4.15 1tm6A12 LYS 15 HB2 0.07 0.12 0.14 -0.04 1.87 2.17 1tm6A12 LYS 15 HB3 0.06 0.03 0.01 -0.04 1.79 1.86 1tm6A12 LYS 15 HG2 0.07 -0.08 0.11 -0.04 1.46 1.52 1tm6A12 LYS 15 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 1tm6A12 LYS 15 HD2 0.05 0.03 0.04 -0.04 1.69 1.77 1tm6A12 LYS 15 HD3 0.09 -0.01 0.06 -0.04 1.68 1.78 1tm6A12 LYS 15 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1tm6A12 LYS 15 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1tm6A12 GLN 16 H 0.06 0.24 -0.39 -0.55 8.47 7.84 1tm6A12 GLN 16 HA 0.03 0.11 0.53 -0.75 4.36 4.28 1tm6A12 GLN 16 HB2 0.02 0.05 0.03 -0.04 2.15 2.21 1tm6A12 GLN 16 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1tm6A12 GLN 16 HG2 0.04 -0.11 -0.11 -0.04 2.40 2.17 1tm6A12 GLN 16 HG3 0.02 -0.07 -0.12 -0.04 2.39 2.19 1tm6A12 GLN 16 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1tm6A12 GLN 16 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1tm6A12 CYS 17 H 0.01 0.39 -0.13 -0.55 8.50 8.23 1tm6A12 CYS 17 HA 0.00 0.14 0.77 -0.75 4.58 4.74 1tm6A12 CYS 17 HB2 -0.08 -0.02 -0.14 -0.04 2.97 2.68 1tm6A12 CYS 17 HB3 -0.22 -0.23 0.02 -0.04 2.97 2.49 1tm6A12 HIS 18 H -0.28 0.15 0.25 -0.55 8.41 7.98 1tm6A12 HIS 18 HA -0.18 0.19 0.70 -0.75 4.63 4.59 1tm6A12 HIS 18 HB2 -2.32 -0.12 0.03 -0.04 3.26 0.81 1tm6A12 HIS 18 HB3 -0.52 0.01 0.10 -0.04 3.20 2.74 1tm6A12 HIS 18 HD2 -0.22 -0.04 0.01 -0.04 6.97 6.67 1tm6A12 HIS 18 HE1 -0.11 0.03 -0.08 -0.04 7.75 7.55 1tm6A12 GLY 19 H 0.11 0.41 -0.25 -0.55 8.43 8.16 1tm6A12 GLY 19 HA2 0.24 0.01 0.58 -0.51 4.01 4.34 1tm6A12 GLY 19 HA3 0.16 -0.01 0.47 -0.51 4.01 4.13 1tm6A12 ARG 20 H 0.06 0.56 0.15 -0.55 8.46 8.68 1tm6A12 ARG 20 HA 0.02 0.03 0.30 -0.75 4.34 3.93 1tm6A12 ARG 20 HB2 0.04 0.32 -0.11 -0.04 1.90 2.10 1tm6A12 ARG 20 HB3 0.03 -0.07 -0.16 -0.04 1.80 1.56 1tm6A12 ARG 20 HG2 0.02 -0.09 -0.05 -0.04 1.67 1.50 1tm6A12 ARG 20 HG3 0.01 -0.08 0.11 -0.04 1.67 1.67 1tm6A12 ARG 20 HD2 0.02 0.00 -0.01 -0.04 3.22 3.20 1tm6A12 ARG 20 HD3 0.01 0.06 -0.01 -0.04 3.22 3.25 1tm6A12 LEU 21 H 0.01 0.15 0.00 -0.55 8.37 7.99 1tm6A12 LEU 21 HA 0.01 0.18 0.79 -0.75 4.35 4.58 1tm6A12 LEU 21 HB2 0.01 0.06 -0.19 -0.04 1.64 1.47 1tm6A12 LEU 21 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 1tm6A12 LEU 21 HG 0.01 -0.06 0.12 -0.04 1.64 1.66 1tm6A12 LEU 21 HD13 0.01 0.04 0.10 -0.04 0.93 1.05 1tm6A12 LEU 21 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1tm6A12 GLN 22 H 0.01 0.25 -0.15 -0.55 8.47 8.04 1tm6A12 GLN 22 HA 0.01 0.12 0.24 -0.75 4.36 3.98 1tm6A12 GLN 22 HB2 0.00 0.28 -0.32 -0.04 2.15 2.07 1tm6A12 GLN 22 HB3 0.00 -0.04 -0.10 -0.04 2.02 1.85 1tm6A12 GLN 22 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1tm6A12 GLN 22 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 1tm6A12 GLN 22 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 1tm6A12 GLN 22 HE22 0.00 -0.00 0.03 -0.04 7.69 7.67