============================================================================= 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 0.792 -9.618 -0.805 -99.200 -91.000 TRP 23 1.040 -9.476 0.063 3.219 -99.200 -91.000 TRP6 23 1.020 -11.633 0.978 2.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA17 GLY 1 HA2 0.01 0.01 0.03 -0.51 4.01 3.55 2k7gA17 GLY 1 HA3 0.01 0.23 0.04 -0.51 4.01 3.78 2k7gA17 VAL 2 H 0.01 0.51 -0.05 -0.55 8.24 8.16 2k7gA17 VAL 2 HA 0.00 0.13 0.53 -0.75 4.13 4.04 2k7gA17 VAL 2 HB 0.01 -0.04 0.26 -0.04 2.12 2.31 2k7gA17 VAL 2 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 2k7gA17 VAL 2 HG23 0.00 0.02 0.09 -0.04 0.95 1.03 2k7gA17 PRO 3 HA 0.00 0.06 0.58 -0.51 4.44 4.57 2k7gA17 PRO 3 HB2 -0.01 -0.00 0.24 -0.04 2.28 2.47 2k7gA17 PRO 3 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 2k7gA17 PRO 3 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2k7gA17 PRO 3 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2k7gA17 PRO 3 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 2k7gA17 PRO 3 HD3 0.00 0.46 0.37 -0.04 3.65 4.44 2k7gA17 ILE 4 H 0.00 0.44 -0.13 -0.55 8.25 8.02 2k7gA17 ILE 4 HA 0.00 0.20 0.63 -0.75 4.18 4.26 2k7gA17 ILE 4 HB 0.00 0.02 0.09 -0.04 1.89 1.97 2k7gA17 ILE 4 HG12 0.01 0.00 -0.26 -0.04 1.49 1.20 2k7gA17 ILE 4 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 2k7gA17 ILE 4 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2k7gA17 ILE 4 HD13 0.01 -0.02 0.06 -0.04 0.88 0.88 2k7gA17 CYS 5 H 0.01 0.02 -0.05 -0.55 8.50 7.93 2k7gA17 CYS 5 HA 0.01 0.19 0.67 -0.75 4.58 4.70 2k7gA17 CYS 5 HB2 0.02 0.10 0.11 -0.04 2.97 3.15 2k7gA17 CYS 5 HB3 0.02 -0.06 0.04 -0.04 2.97 2.93 2k7gA17 GLY 6 H 0.00 0.07 -0.04 -0.55 8.43 7.91 2k7gA17 GLY 6 HA2 -0.01 0.05 0.27 -0.51 4.01 3.80 2k7gA17 GLY 6 HA3 -0.01 0.12 0.35 -0.51 4.01 3.96 2k7gA17 GLU 7 H 0.00 0.01 -0.26 -0.55 8.60 7.81 2k7gA17 GLU 7 HA -0.01 0.19 0.71 -0.75 4.29 4.43 2k7gA17 GLU 7 HB2 0.04 -0.07 0.03 -0.04 2.09 2.05 2k7gA17 GLU 7 HB3 0.05 0.06 -0.09 -0.04 1.99 1.97 2k7gA17 GLU 7 HG2 -0.02 0.07 0.04 -0.04 2.34 2.38 2k7gA17 GLU 7 HG3 0.00 0.16 -0.09 -0.04 2.34 2.37 2k7gA17 THR 8 H -0.01 0.18 0.21 -0.55 8.28 8.11 2k7gA17 THR 8 HA -0.05 0.26 0.97 -0.75 4.39 4.82 2k7gA17 THR 8 HB -0.07 -0.09 0.10 -0.04 4.32 4.23 2k7gA17 THR 8 HG23 -0.07 0.05 0.02 -0.04 1.22 1.18 2k7gA17 CYS 9 H -0.04 0.44 -0.46 -0.55 8.50 7.90 2k7gA17 CYS 9 HA 0.09 0.28 0.65 -0.75 4.58 4.85 2k7gA17 CYS 9 HB2 0.08 0.05 -0.41 -0.04 2.97 2.64 2k7gA17 CYS 9 HB3 0.14 -0.02 -0.27 -0.04 2.97 2.79 2k7gA17 THR 10 H 0.01 0.24 -0.62 -0.55 8.28 7.36 2k7gA17 THR 10 HA 0.09 0.09 0.40 -0.75 4.39 4.22 2k7gA17 THR 10 HB 0.08 0.05 -0.02 -0.04 4.32 4.40 2k7gA17 THR 10 HG23 -0.17 0.02 0.05 -0.04 1.22 1.08 2k7gA17 LEU 11 H 0.12 0.12 -0.21 -0.55 8.37 7.85 2k7gA17 LEU 11 HA 0.13 0.18 0.56 -0.75 4.35 4.46 2k7gA17 LEU 11 HB2 0.11 0.00 0.00 -0.04 1.64 1.71 2k7gA17 LEU 11 HB3 0.08 0.04 0.08 -0.04 1.64 1.81 2k7gA17 LEU 11 HG 0.08 0.04 -0.04 -0.04 1.64 1.68 2k7gA17 LEU 11 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.88 2k7gA17 LEU 11 HD23 0.07 0.01 -0.01 -0.04 0.89 0.91 2k7gA17 GLY 12 H 0.23 0.26 -0.87 -0.55 8.43 7.51 2k7gA17 GLY 12 HA2 0.16 0.04 0.23 -0.51 4.01 3.93 2k7gA17 GLY 12 HA3 0.07 0.09 0.38 -0.51 4.01 4.04 2k7gA17 THR 13 H 0.11 0.05 -0.20 -0.55 8.28 7.69 2k7gA17 THR 13 HA 0.02 0.11 0.53 -0.75 4.39 4.28 2k7gA17 THR 13 HB 0.06 -0.07 -0.17 -0.04 4.32 4.09 2k7gA17 THR 13 HG23 -0.17 0.00 -0.17 -0.04 1.22 0.84 2k7gA17 CYS 14 H 0.00 0.26 0.03 -0.55 8.50 8.25 2k7gA17 CYS 14 HA 0.16 0.13 0.82 -0.75 4.58 4.94 2k7gA17 CYS 14 HB2 0.04 0.13 -0.08 -0.04 2.97 3.02 2k7gA17 CYS 14 HB3 0.07 -0.05 -0.11 -0.04 2.97 2.84 2k7gA17 TYR 15 H 0.36 0.13 0.08 -0.55 8.29 8.31 2k7gA17 TYR 15 HA 0.01 0.19 0.62 -0.75 4.56 4.63 2k7gA17 TYR 15 HB2 0.01 -0.01 0.06 -0.04 3.06 3.07 2k7gA17 TYR 15 HB3 0.01 0.03 0.03 -0.04 2.98 3.00 2k7gA17 TYR 15 HD2 0.01 -0.04 -0.06 -0.04 7.15 7.02 2k7gA17 TYR 15 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 2k7gA17 THR 16 H 0.13 -0.03 -0.07 -0.55 8.28 7.76 2k7gA17 THR 16 HA 0.06 0.11 0.54 -0.75 4.39 4.35 2k7gA17 THR 16 HB 0.04 0.02 -0.04 -0.04 4.32 4.30 2k7gA17 THR 16 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 2k7gA17 ALA 17 H 0.03 0.22 0.21 -0.55 8.40 8.31 2k7gA17 ALA 17 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2k7gA17 ALA 17 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2k7gA17 GLY 18 H 0.01 0.17 0.10 -0.55 8.43 8.16 2k7gA17 GLY 18 HA2 0.01 -0.00 0.33 -0.51 4.01 3.83 2k7gA17 GLY 18 HA3 0.01 0.20 0.78 -0.51 4.01 4.50 2k7gA17 CYS 19 H 0.02 0.49 -0.38 -0.55 8.50 8.08 2k7gA17 CYS 19 HA 0.02 0.07 0.34 -0.75 4.58 4.26 2k7gA17 CYS 19 HB2 0.03 0.18 -0.03 -0.04 2.97 3.11 2k7gA17 CYS 19 HB3 0.03 -0.06 -0.36 -0.04 2.97 2.54 2k7gA17 SER 20 H 0.02 0.69 0.21 -0.55 8.46 8.84 2k7gA17 SER 20 HA 0.03 0.13 0.62 -0.75 4.49 4.51 2k7gA17 SER 20 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2k7gA17 SER 20 HB3 0.03 0.07 0.11 -0.04 3.93 4.09 2k7gA17 CYS 21 H 0.04 0.18 0.07 -0.55 8.50 8.25 2k7gA17 CYS 21 HA 0.08 0.09 0.47 -0.75 4.58 4.46 2k7gA17 CYS 21 HB2 0.07 0.01 -0.05 -0.04 2.97 2.96 2k7gA17 CYS 21 HB3 0.07 0.04 0.18 -0.04 2.97 3.23 2k7gA17 SER 22 H 0.06 0.49 0.13 -0.55 8.46 8.60 2k7gA17 SER 22 HA 0.10 0.11 0.69 -0.75 4.49 4.63 2k7gA17 SER 22 HB2 0.03 0.12 0.20 -0.04 3.95 4.27 2k7gA17 SER 22 HB3 0.05 0.01 0.11 -0.04 3.93 4.05 2k7gA17 TRP 23 H 0.26 0.44 -0.37 -0.55 7.97 7.75 2k7gA17 TRP 23 HA 0.01 -0.14 0.22 -0.75 4.62 3.96 2k7gA17 TRP 23 HB2 0.01 0.05 0.09 -0.04 3.23 3.33 2k7gA17 TRP 23 HB3 0.00 0.02 0.05 -0.04 3.23 3.26 2k7gA17 TRP 23 HD1 0.01 0.21 0.04 -0.04 7.22 7.44 2k7gA17 TRP 23 HE1 0.01 0.19 0.14 -0.04 10.20 10.50 2k7gA17 TRP 23 HE3 0.00 -0.00 -0.16 -0.04 7.59 7.39 2k7gA17 TRP 23 HZ2 0.01 0.01 0.02 -0.04 7.44 7.43 2k7gA17 TRP 23 HZ3 0.00 -0.01 -0.05 -0.04 7.13 7.03 2k7gA17 TRP 23 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 2k7gA17 PRO 24 HA -0.77 0.07 0.10 -0.51 4.44 3.33 2k7gA17 PRO 24 HB2 -0.53 -0.07 0.14 -0.04 2.28 1.78 2k7gA17 PRO 24 HB3 -1.65 0.07 0.04 -0.04 2.02 0.43 2k7gA17 PRO 24 HG2 -0.36 0.02 -0.00 -0.04 2.03 1.64 2k7gA17 PRO 24 HG3 -0.69 0.04 0.04 -0.04 2.03 1.38 2k7gA17 PRO 24 HD2 -0.23 0.11 0.13 -0.04 3.68 3.65 2k7gA17 PRO 24 HD3 -0.36 0.15 0.37 -0.04 3.65 3.76 2k7gA17 VAL 25 H -0.06 0.79 -0.17 -0.55 8.24 8.25 2k7gA17 VAL 25 HA -0.05 0.13 1.02 -0.75 4.13 4.47 2k7gA17 VAL 25 HB -0.03 0.09 -0.05 -0.04 2.12 2.08 2k7gA17 VAL 25 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 2k7gA17 VAL 25 HG23 -0.09 -0.02 -0.26 -0.04 0.95 0.53 2k7gA17 CYS 26 H 0.00 0.85 0.21 -0.55 8.50 9.02 2k7gA17 CYS 26 HA 0.04 0.31 0.81 -0.75 4.58 4.98 2k7gA17 CYS 26 HB2 0.03 -0.14 0.08 -0.04 2.97 2.90 2k7gA17 CYS 26 HB3 0.04 0.06 -0.19 -0.04 2.97 2.83 2k7gA17 THR 27 H 0.03 0.52 0.26 -0.55 8.28 8.54 2k7gA17 THR 27 HA 0.01 0.08 0.82 -0.75 4.39 4.55 2k7gA17 THR 27 HB 0.01 0.04 -0.68 -0.04 4.32 3.66 2k7gA17 THR 27 HG23 0.00 0.06 -0.37 -0.04 1.22 0.88 2k7gA17 ARG 28 H 0.01 0.57 0.18 -0.55 8.46 8.67 2k7gA17 ARG 28 HA 0.01 0.15 0.90 -0.75 4.34 4.65 2k7gA17 ARG 28 HB2 0.01 -0.08 -0.15 -0.04 1.90 1.64 2k7gA17 ARG 28 HB3 0.01 -0.00 0.25 -0.04 1.80 2.01 2k7gA17 ARG 28 HG2 0.01 -0.02 -0.13 -0.04 1.67 1.49 2k7gA17 ARG 28 HG3 0.01 0.24 -0.00 -0.04 1.67 1.88 2k7gA17 ARG 28 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2k7gA17 ARG 28 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2k7gA17 ASN 29 H 0.01 0.16 0.18 -0.55 8.53 8.34 2k7gA17 ASN 29 HA 0.01 -0.03 0.22 -0.75 4.76 4.20 2k7gA17 ASN 29 HB2 0.01 0.14 -0.11 -0.04 2.88 2.87 2k7gA17 ASN 29 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 2k7gA17 ASN 29 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2k7gA17 ASN 29 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69