============================================================================= 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 0.994 -9.707 0.015 -99.200 -91.000 TRP 23 1.040 -9.869 -0.238 2.518 -99.200 -91.000 TRP6 23 1.020 -11.965 0.765 2.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA15 GLY 1 HA2 0.01 -0.01 0.07 -0.51 4.01 3.57 2k7gA15 GLY 1 HA3 0.01 0.25 0.06 -0.51 4.01 3.82 2k7gA15 VAL 2 H 0.01 0.54 0.04 -0.55 8.24 8.27 2k7gA15 VAL 2 HA 0.00 0.21 0.81 -0.75 4.13 4.40 2k7gA15 VAL 2 HB 0.00 0.02 0.07 -0.04 2.12 2.18 2k7gA15 VAL 2 HG13 0.00 0.10 0.20 -0.04 0.97 1.23 2k7gA15 VAL 2 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 2k7gA15 PRO 3 HA 0.00 0.12 0.66 -0.51 4.44 4.71 2k7gA15 PRO 3 HB2 -0.01 -0.04 0.26 -0.04 2.28 2.45 2k7gA15 PRO 3 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.01 2k7gA15 PRO 3 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2k7gA15 PRO 3 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2k7gA15 PRO 3 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2k7gA15 PRO 3 HD3 -0.00 0.39 0.26 -0.04 3.65 4.26 2k7gA15 ILE 4 H 0.00 0.60 -0.28 -0.55 8.25 8.03 2k7gA15 ILE 4 HA -0.00 0.17 0.70 -0.75 4.18 4.29 2k7gA15 ILE 4 HB -0.00 0.02 0.20 -0.04 1.89 2.06 2k7gA15 ILE 4 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 2k7gA15 ILE 4 HG13 0.00 0.05 -0.02 -0.04 1.21 1.20 2k7gA15 ILE 4 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2k7gA15 ILE 4 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2k7gA15 CYS 5 H 0.00 0.15 -0.62 -0.55 8.50 7.49 2k7gA15 CYS 5 HA 0.01 0.19 0.63 -0.75 4.58 4.65 2k7gA15 CYS 5 HB2 0.01 -0.00 0.00 -0.04 2.97 2.94 2k7gA15 CYS 5 HB3 0.02 -0.03 -0.04 -0.04 2.97 2.89 2k7gA15 GLY 6 H -0.00 0.16 -0.00 -0.55 8.43 8.04 2k7gA15 GLY 6 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 2k7gA15 GLY 6 HA3 -0.01 0.14 0.48 -0.51 4.01 4.11 2k7gA15 GLU 7 H 0.00 0.12 -0.00 -0.55 8.60 8.17 2k7gA15 GLU 7 HA 0.00 0.21 0.90 -0.75 4.29 4.65 2k7gA15 GLU 7 HB2 0.04 -0.05 -0.07 -0.04 2.09 1.97 2k7gA15 GLU 7 HB3 0.07 0.05 -0.05 -0.04 1.99 2.02 2k7gA15 GLU 7 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2k7gA15 GLU 7 HG3 0.02 0.19 -0.36 -0.04 2.34 2.14 2k7gA15 THR 8 H 0.01 0.20 0.18 -0.55 8.28 8.12 2k7gA15 THR 8 HA -0.04 0.23 0.90 -0.75 4.39 4.73 2k7gA15 THR 8 HB -0.05 -0.09 0.11 -0.04 4.32 4.24 2k7gA15 THR 8 HG23 -0.05 0.05 0.04 -0.04 1.22 1.22 2k7gA15 CYS 9 H -0.05 0.47 -0.77 -0.55 8.50 7.61 2k7gA15 CYS 9 HA 0.10 0.21 0.39 -0.75 4.58 4.53 2k7gA15 CYS 9 HB2 0.07 0.07 -0.56 -0.04 2.97 2.51 2k7gA15 CYS 9 HB3 0.06 -0.11 -0.43 -0.04 2.97 2.45 2k7gA15 THR 10 H 0.01 0.11 -0.64 -0.55 8.28 7.21 2k7gA15 THR 10 HA 0.34 0.10 0.38 -0.75 4.39 4.45 2k7gA15 THR 10 HB 0.10 0.07 -0.03 -0.04 4.32 4.42 2k7gA15 THR 10 HG23 -0.14 0.03 0.07 -0.04 1.22 1.13 2k7gA15 LEU 11 H 0.12 0.15 -0.33 -0.55 8.37 7.76 2k7gA15 LEU 11 HA 0.10 0.13 0.46 -0.75 4.35 4.29 2k7gA15 LEU 11 HB2 0.13 0.10 0.02 -0.04 1.64 1.84 2k7gA15 LEU 11 HB3 0.11 0.03 0.04 -0.04 1.64 1.77 2k7gA15 LEU 11 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 2k7gA15 LEU 11 HD13 0.08 -0.04 0.01 -0.04 0.93 0.94 2k7gA15 LEU 11 HD23 0.14 0.00 -0.01 -0.04 0.89 0.99 2k7gA15 GLY 12 H 0.18 0.23 -0.73 -0.55 8.43 7.56 2k7gA15 GLY 12 HA2 0.12 0.05 0.25 -0.51 4.01 3.91 2k7gA15 GLY 12 HA3 0.06 0.09 0.43 -0.51 4.01 4.08 2k7gA15 THR 13 H 0.08 0.09 -0.19 -0.55 8.28 7.71 2k7gA15 THR 13 HA -0.00 0.04 0.34 -0.75 4.39 4.01 2k7gA15 THR 13 HB -0.04 0.28 -0.15 -0.04 4.32 4.37 2k7gA15 THR 13 HG23 -0.08 -0.03 -0.32 -0.04 1.22 0.74 2k7gA15 CYS 14 H -0.04 0.26 0.05 -0.55 8.50 8.22 2k7gA15 CYS 14 HA 0.13 0.14 0.82 -0.75 4.58 4.92 2k7gA15 CYS 14 HB2 0.03 0.16 -0.12 -0.04 2.97 2.99 2k7gA15 CYS 14 HB3 0.07 -0.05 -0.13 -0.04 2.97 2.81 2k7gA15 TYR 15 H 0.37 0.12 0.07 -0.55 8.29 8.30 2k7gA15 TYR 15 HA 0.01 0.19 0.61 -0.75 4.56 4.61 2k7gA15 TYR 15 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 2k7gA15 TYR 15 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 2k7gA15 TYR 15 HD2 0.01 -0.04 -0.02 -0.04 7.15 7.07 2k7gA15 TYR 15 HE2 0.01 0.02 -0.07 -0.04 6.85 6.78 2k7gA15 THR 16 H 0.14 -0.05 -0.07 -0.55 8.28 7.75 2k7gA15 THR 16 HA 0.06 0.08 0.47 -0.75 4.39 4.25 2k7gA15 THR 16 HB 0.05 0.06 0.05 -0.04 4.32 4.44 2k7gA15 THR 16 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 2k7gA15 ALA 17 H 0.04 0.20 0.25 -0.55 8.40 8.35 2k7gA15 ALA 17 HA 0.02 0.04 0.32 -0.75 4.34 3.96 2k7gA15 ALA 17 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 2k7gA15 GLY 18 H 0.01 0.16 0.11 -0.55 8.43 8.17 2k7gA15 GLY 18 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2k7gA15 GLY 18 HA3 0.01 0.18 0.70 -0.51 4.01 4.39 2k7gA15 CYS 19 H 0.02 0.45 -0.41 -0.55 8.50 8.01 2k7gA15 CYS 19 HA 0.02 0.19 0.63 -0.75 4.58 4.65 2k7gA15 CYS 19 HB2 0.03 0.09 -0.08 -0.04 2.97 2.97 2k7gA15 CYS 19 HB3 0.02 -0.11 -0.40 -0.04 2.97 2.45 2k7gA15 SER 20 H 0.02 0.82 0.34 -0.55 8.46 9.09 2k7gA15 SER 20 HA 0.02 0.12 0.63 -0.75 4.49 4.51 2k7gA15 SER 20 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 2k7gA15 SER 20 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 2k7gA15 CYS 21 H 0.03 0.19 0.06 -0.55 8.50 8.24 2k7gA15 CYS 21 HA 0.06 0.08 0.48 -0.75 4.58 4.44 2k7gA15 CYS 21 HB2 0.04 0.02 0.00 -0.04 2.97 2.99 2k7gA15 CYS 21 HB3 0.06 0.05 0.16 -0.04 2.97 3.20 2k7gA15 SER 22 H 0.05 0.48 0.13 -0.55 8.46 8.58 2k7gA15 SER 22 HA 0.09 0.12 0.73 -0.75 4.49 4.69 2k7gA15 SER 22 HB2 0.03 0.10 0.19 -0.04 3.95 4.23 2k7gA15 SER 22 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 2k7gA15 TRP 23 H 0.26 0.35 -0.15 -0.55 7.97 7.88 2k7gA15 TRP 23 HA 0.01 -0.18 0.24 -0.75 4.62 3.93 2k7gA15 TRP 23 HB2 0.00 0.06 0.09 -0.04 3.23 3.34 2k7gA15 TRP 23 HB3 0.00 0.03 0.05 -0.04 3.23 3.27 2k7gA15 TRP 23 HD1 0.01 0.30 -0.11 -0.04 7.22 7.37 2k7gA15 TRP 23 HE1 0.01 0.06 0.04 -0.04 10.20 10.26 2k7gA15 TRP 23 HE3 0.00 0.00 -0.17 -0.04 7.59 7.39 2k7gA15 TRP 23 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.41 2k7gA15 TRP 23 HZ3 0.00 -0.01 -0.05 -0.04 7.13 7.04 2k7gA15 TRP 23 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.13 2k7gA15 PRO 24 HA -0.79 0.02 0.14 -0.51 4.44 3.30 2k7gA15 PRO 24 HB2 -0.56 -0.05 0.20 -0.04 2.28 1.83 2k7gA15 PRO 24 HB3 -1.76 0.07 0.06 -0.04 2.02 0.35 2k7gA15 PRO 24 HG2 -0.38 0.02 0.03 -0.04 2.03 1.67 2k7gA15 PRO 24 HG3 -0.73 0.05 0.06 -0.04 2.03 1.37 2k7gA15 PRO 24 HD2 -0.23 0.10 0.15 -0.04 3.68 3.66 2k7gA15 PRO 24 HD3 -0.36 0.16 0.38 -0.04 3.65 3.79 2k7gA15 VAL 25 H -0.06 0.88 -0.05 -0.55 8.24 8.45 2k7gA15 VAL 25 HA -0.05 -0.01 0.99 -0.75 4.13 4.31 2k7gA15 VAL 25 HB -0.09 0.00 -0.17 -0.04 2.12 1.83 2k7gA15 VAL 25 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 2k7gA15 VAL 25 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 2k7gA15 CYS 26 H 0.00 0.68 0.24 -0.55 8.50 8.88 2k7gA15 CYS 26 HA 0.03 0.26 0.80 -0.75 4.58 4.93 2k7gA15 CYS 26 HB2 0.03 -0.09 0.04 -0.04 2.97 2.91 2k7gA15 CYS 26 HB3 0.03 0.06 -0.20 -0.04 2.97 2.82 2k7gA15 THR 27 H 0.02 0.60 0.26 -0.55 8.28 8.62 2k7gA15 THR 27 HA 0.01 0.05 0.70 -0.75 4.39 4.39 2k7gA15 THR 27 HB 0.01 0.07 -0.58 -0.04 4.32 3.78 2k7gA15 THR 27 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 2k7gA15 ARG 28 H 0.01 0.60 0.07 -0.55 8.46 8.59 2k7gA15 ARG 28 HA 0.01 0.12 0.67 -0.75 4.34 4.39 2k7gA15 ARG 28 HB2 0.01 -0.06 -0.04 -0.04 1.90 1.77 2k7gA15 ARG 28 HB3 0.01 0.06 0.24 -0.04 1.80 2.07 2k7gA15 ARG 28 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 2k7gA15 ARG 28 HG3 0.01 0.02 -0.20 -0.04 1.67 1.45 2k7gA15 ARG 28 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.08 2k7gA15 ARG 28 HD3 0.01 0.15 -0.22 -0.04 3.22 3.11 2k7gA15 ASN 29 H 0.01 0.25 0.15 -0.55 8.53 8.39 2k7gA15 ASN 29 HA 0.01 -0.03 0.21 -0.75 4.76 4.19 2k7gA15 ASN 29 HB2 0.01 0.09 -0.19 -0.04 2.88 2.74 2k7gA15 ASN 29 HB3 0.01 -0.03 0.09 -0.04 2.79 2.81 2k7gA15 ASN 29 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 2k7gA15 ASN 29 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66