============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 15 0.840 0.811 -9.377 -0.895 -99.200 -91.000 TRP 23 1.040 -9.892 -0.119 2.882 -99.200 -91.000 TRP6 23 1.020 -11.976 0.952 2.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA6 GLY 1 HA2 0.01 0.00 0.03 -0.51 4.01 3.55 2k7gA6 GLY 1 HA3 0.01 0.21 0.04 -0.51 4.01 3.76 2k7gA6 VAL 2 H 0.01 0.46 0.01 -0.55 8.24 8.16 2k7gA6 VAL 2 HA 0.00 0.14 0.59 -0.75 4.13 4.11 2k7gA6 VAL 2 HB 0.00 0.02 0.21 -0.04 2.12 2.31 2k7gA6 VAL 2 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2k7gA6 VAL 2 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 2k7gA6 PRO 3 HA 0.00 0.02 0.55 -0.51 4.44 4.50 2k7gA6 PRO 3 HB2 -0.01 0.01 0.21 -0.04 2.28 2.45 2k7gA6 PRO 3 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2k7gA6 PRO 3 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 2k7gA6 PRO 3 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2k7gA6 PRO 3 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 2k7gA6 PRO 3 HD3 -0.00 0.32 0.28 -0.04 3.65 4.21 2k7gA6 ILE 4 H 0.00 0.41 0.28 -0.55 8.25 8.40 2k7gA6 ILE 4 HA 0.00 0.19 0.61 -0.75 4.18 4.22 2k7gA6 ILE 4 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 2k7gA6 ILE 4 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 2k7gA6 ILE 4 HG13 0.00 -0.06 -0.25 -0.04 1.21 0.86 2k7gA6 ILE 4 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 2k7gA6 ILE 4 HD13 0.01 0.06 0.08 -0.04 0.88 0.99 2k7gA6 CYS 5 H 0.01 0.00 0.11 -0.55 8.50 8.07 2k7gA6 CYS 5 HA 0.01 0.20 0.65 -0.75 4.58 4.69 2k7gA6 CYS 5 HB2 0.02 -0.00 0.08 -0.04 2.97 3.03 2k7gA6 CYS 5 HB3 0.02 -0.03 0.04 -0.04 2.97 2.96 2k7gA6 GLY 6 H 0.00 0.05 -0.02 -0.55 8.43 7.91 2k7gA6 GLY 6 HA2 -0.01 0.04 0.26 -0.51 4.01 3.80 2k7gA6 GLY 6 HA3 -0.01 0.13 0.36 -0.51 4.01 3.98 2k7gA6 GLU 7 H 0.01 0.04 -0.12 -0.55 8.60 7.99 2k7gA6 GLU 7 HA -0.00 0.20 0.66 -0.75 4.29 4.39 2k7gA6 GLU 7 HB2 0.05 -0.08 -0.03 -0.04 2.09 2.00 2k7gA6 GLU 7 HB3 0.07 0.06 0.04 -0.04 1.99 2.12 2k7gA6 GLU 7 HG2 0.02 0.11 -0.04 -0.04 2.34 2.39 2k7gA6 GLU 7 HG3 0.02 0.00 -0.22 -0.04 2.34 2.10 2k7gA6 THR 8 H 0.01 0.18 0.18 -0.55 8.28 8.10 2k7gA6 THR 8 HA -0.04 0.31 0.87 -0.75 4.39 4.78 2k7gA6 THR 8 HB -0.02 -0.15 0.09 -0.04 4.32 4.19 2k7gA6 THR 8 HG23 -0.05 0.06 0.05 -0.04 1.22 1.24 2k7gA6 CYS 9 H -0.04 0.67 -0.51 -0.55 8.50 8.07 2k7gA6 CYS 9 HA 0.11 0.13 0.42 -0.75 4.58 4.49 2k7gA6 CYS 9 HB2 0.07 0.04 -0.63 -0.04 2.97 2.41 2k7gA6 CYS 9 HB3 0.06 -0.13 -0.46 -0.04 2.97 2.41 2k7gA6 THR 10 H 0.02 0.12 -0.59 -0.55 8.28 7.29 2k7gA6 THR 10 HA 0.34 0.11 0.37 -0.75 4.39 4.45 2k7gA6 THR 10 HB 0.11 0.07 -0.02 -0.04 4.32 4.44 2k7gA6 THR 10 HG23 -0.12 0.01 0.05 -0.04 1.22 1.13 2k7gA6 LEU 11 H 0.12 0.12 -0.30 -0.55 8.37 7.77 2k7gA6 LEU 11 HA 0.10 0.17 0.53 -0.75 4.35 4.40 2k7gA6 LEU 11 HB2 0.12 0.04 -0.00 -0.04 1.64 1.75 2k7gA6 LEU 11 HB3 0.09 0.04 0.05 -0.04 1.64 1.78 2k7gA6 LEU 11 HG 0.09 -0.08 -0.03 -0.04 1.64 1.57 2k7gA6 LEU 11 HD13 0.12 0.01 -0.00 -0.04 0.93 1.01 2k7gA6 LEU 11 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 2k7gA6 GLY 12 H 0.18 0.11 -0.77 -0.55 8.43 7.40 2k7gA6 GLY 12 HA2 0.13 0.03 0.23 -0.51 4.01 3.90 2k7gA6 GLY 12 HA3 0.07 0.10 0.38 -0.51 4.01 4.05 2k7gA6 THR 13 H 0.08 0.05 -0.25 -0.55 8.28 7.62 2k7gA6 THR 13 HA -0.01 0.07 0.51 -0.75 4.39 4.21 2k7gA6 THR 13 HB -0.05 -0.06 -0.16 -0.04 4.32 4.01 2k7gA6 THR 13 HG23 -0.23 -0.02 -0.20 -0.04 1.22 0.74 2k7gA6 CYS 14 H -0.00 0.21 0.02 -0.55 8.50 8.18 2k7gA6 CYS 14 HA 0.15 0.11 0.72 -0.75 4.58 4.81 2k7gA6 CYS 14 HB2 0.03 0.13 -0.09 -0.04 2.97 3.01 2k7gA6 CYS 14 HB3 0.07 -0.07 -0.09 -0.04 2.97 2.84 2k7gA6 TYR 15 H 0.37 0.11 0.11 -0.55 8.29 8.33 2k7gA6 TYR 15 HA 0.01 0.20 0.62 -0.75 4.56 4.64 2k7gA6 TYR 15 HB2 0.01 -0.02 0.06 -0.04 3.06 3.07 2k7gA6 TYR 15 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 2k7gA6 TYR 15 HD2 0.01 -0.05 0.00 -0.04 7.15 7.07 2k7gA6 TYR 15 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 2k7gA6 THR 16 H 0.13 -0.04 -0.06 -0.55 8.28 7.76 2k7gA6 THR 16 HA 0.06 0.15 0.66 -0.75 4.39 4.51 2k7gA6 THR 16 HB 0.04 -0.10 0.09 -0.04 4.32 4.31 2k7gA6 THR 16 HG23 0.03 0.06 -0.10 -0.04 1.22 1.16 2k7gA6 ALA 17 H 0.03 0.24 0.15 -0.55 8.40 8.27 2k7gA6 ALA 17 HA 0.01 0.02 0.30 -0.75 4.34 3.92 2k7gA6 ALA 17 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2k7gA6 GLY 18 H 0.01 0.17 0.11 -0.55 8.43 8.18 2k7gA6 GLY 18 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 2k7gA6 GLY 18 HA3 0.01 0.23 0.87 -0.51 4.01 4.61 2k7gA6 CYS 19 H 0.02 0.52 -0.14 -0.55 8.50 8.36 2k7gA6 CYS 19 HA 0.02 0.08 0.49 -0.75 4.58 4.42 2k7gA6 CYS 19 HB2 0.03 0.17 0.00 -0.04 2.97 3.13 2k7gA6 CYS 19 HB3 0.03 -0.05 -0.35 -0.04 2.97 2.56 2k7gA6 SER 20 H 0.02 0.70 0.18 -0.55 8.46 8.82 2k7gA6 SER 20 HA 0.02 0.11 0.64 -0.75 4.49 4.50 2k7gA6 SER 20 HB2 0.03 0.08 0.15 -0.04 3.95 4.16 2k7gA6 SER 20 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 2k7gA6 CYS 21 H 0.04 0.20 0.06 -0.55 8.50 8.25 2k7gA6 CYS 21 HA 0.06 0.06 0.44 -0.75 4.58 4.39 2k7gA6 CYS 21 HB2 0.05 0.02 0.00 -0.04 2.97 3.00 2k7gA6 CYS 21 HB3 0.07 0.06 0.17 -0.04 2.97 3.23 2k7gA6 SER 22 H 0.05 0.48 0.11 -0.55 8.46 8.55 2k7gA6 SER 22 HA 0.10 0.10 0.68 -0.75 4.49 4.61 2k7gA6 SER 22 HB2 0.03 0.11 0.24 -0.04 3.95 4.29 2k7gA6 SER 22 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 2k7gA6 TRP 23 H 0.26 0.39 -0.12 -0.55 7.97 7.95 2k7gA6 TRP 23 HA 0.01 -0.17 0.22 -0.75 4.62 3.92 2k7gA6 TRP 23 HB2 0.01 0.06 0.09 -0.04 3.23 3.35 2k7gA6 TRP 23 HB3 0.00 0.02 0.05 -0.04 3.23 3.26 2k7gA6 TRP 23 HD1 0.01 0.34 -0.08 -0.04 7.22 7.44 2k7gA6 TRP 23 HE1 0.01 0.05 0.03 -0.04 10.20 10.26 2k7gA6 TRP 23 HE3 0.00 -0.00 -0.17 -0.04 7.59 7.38 2k7gA6 TRP 23 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2k7gA6 TRP 23 HZ3 0.00 -0.01 -0.05 -0.04 7.13 7.03 2k7gA6 TRP 23 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2k7gA6 PRO 24 HA -0.73 0.03 0.12 -0.51 4.44 3.34 2k7gA6 PRO 24 HB2 -0.53 -0.06 0.18 -0.04 2.28 1.82 2k7gA6 PRO 24 HB3 -1.70 0.07 0.04 -0.04 2.02 0.39 2k7gA6 PRO 24 HG2 -0.38 0.02 0.01 -0.04 2.03 1.64 2k7gA6 PRO 24 HG3 -0.75 0.05 0.04 -0.04 2.03 1.33 2k7gA6 PRO 24 HD2 -0.25 0.11 0.14 -0.04 3.68 3.64 2k7gA6 PRO 24 HD3 -0.41 0.15 0.37 -0.04 3.65 3.73 2k7gA6 VAL 25 H -0.06 0.86 -0.09 -0.55 8.24 8.40 2k7gA6 VAL 25 HA -0.05 0.13 0.98 -0.75 4.13 4.45 2k7gA6 VAL 25 HB -0.04 0.08 -0.05 -0.04 2.12 2.07 2k7gA6 VAL 25 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2k7gA6 VAL 25 HG23 -0.10 -0.02 -0.35 -0.04 0.95 0.43 2k7gA6 CYS 26 H 0.01 0.86 0.13 -0.55 8.50 8.95 2k7gA6 CYS 26 HA 0.03 0.31 0.82 -0.75 4.58 4.99 2k7gA6 CYS 26 HB2 0.04 -0.14 0.05 -0.04 2.97 2.87 2k7gA6 CYS 26 HB3 0.04 0.01 -0.21 -0.04 2.97 2.77 2k7gA6 THR 27 H 0.02 0.55 0.30 -0.55 8.28 8.61 2k7gA6 THR 27 HA 0.01 0.03 0.87 -0.75 4.39 4.54 2k7gA6 THR 27 HB 0.01 0.03 -0.71 -0.04 4.32 3.61 2k7gA6 THR 27 HG23 0.00 -0.00 -0.33 -0.04 1.22 0.85 2k7gA6 ARG 28 H 0.01 0.44 0.26 -0.55 8.46 8.61 2k7gA6 ARG 28 HA 0.01 0.11 0.86 -0.75 4.34 4.56 2k7gA6 ARG 28 HB2 0.01 -0.11 -0.01 -0.04 1.90 1.75 2k7gA6 ARG 28 HB3 0.01 0.02 0.26 -0.04 1.80 2.05 2k7gA6 ARG 28 HG2 0.01 0.02 -0.16 -0.04 1.67 1.50 2k7gA6 ARG 28 HG3 0.01 0.18 -0.12 -0.04 1.67 1.70 2k7gA6 ARG 28 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2k7gA6 ARG 28 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17 2k7gA6 ASN 29 H 0.01 0.14 0.20 -0.55 8.53 8.34 2k7gA6 ASN 29 HA 0.01 -0.03 0.23 -0.75 4.76 4.22 2k7gA6 ASN 29 HB2 0.01 0.14 -0.01 -0.04 2.88 2.98 2k7gA6 ASN 29 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 2k7gA6 ASN 29 HD21 0.01 0.03 -0.13 -0.04 7.03 6.90 2k7gA6 ASN 29 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66