============================================================================= 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 0.961 -9.611 -0.690 -99.200 -91.000 TRP 23 1.040 -9.938 -0.365 2.766 -99.200 -91.000 TRP6 23 1.020 -12.078 0.575 2.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA18 GLY 1 HA2 0.01 0.01 0.02 -0.51 4.01 3.53 2k7gA18 GLY 1 HA3 0.01 0.21 0.04 -0.51 4.01 3.76 2k7gA18 VAL 2 H 0.01 0.49 0.06 -0.55 8.24 8.25 2k7gA18 VAL 2 HA 0.00 0.19 0.76 -0.75 4.13 4.33 2k7gA18 VAL 2 HB 0.00 0.03 0.08 -0.04 2.12 2.19 2k7gA18 VAL 2 HG13 0.00 0.08 0.18 -0.04 0.97 1.20 2k7gA18 VAL 2 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2k7gA18 PRO 3 HA 0.00 0.13 0.65 -0.51 4.44 4.72 2k7gA18 PRO 3 HB2 -0.01 -0.05 0.28 -0.04 2.28 2.47 2k7gA18 PRO 3 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 2k7gA18 PRO 3 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2k7gA18 PRO 3 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2k7gA18 PRO 3 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 2k7gA18 PRO 3 HD3 0.00 0.36 0.28 -0.04 3.65 4.24 2k7gA18 ILE 4 H 0.00 0.54 -0.23 -0.55 8.25 8.01 2k7gA18 ILE 4 HA -0.00 0.17 0.61 -0.75 4.18 4.21 2k7gA18 ILE 4 HB 0.00 0.01 0.15 -0.04 1.89 2.01 2k7gA18 ILE 4 HG12 0.01 0.01 -0.20 -0.04 1.49 1.26 2k7gA18 ILE 4 HG13 0.00 0.00 0.00 -0.04 1.21 1.18 2k7gA18 ILE 4 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 2k7gA18 ILE 4 HD13 0.01 -0.02 0.05 -0.04 0.88 0.87 2k7gA18 CYS 5 H 0.01 0.03 -0.57 -0.55 8.50 7.42 2k7gA18 CYS 5 HA 0.01 0.18 0.63 -0.75 4.58 4.65 2k7gA18 CYS 5 HB2 0.02 0.03 0.01 -0.04 2.97 2.99 2k7gA18 CYS 5 HB3 0.03 -0.05 -0.02 -0.04 2.97 2.89 2k7gA18 GLY 6 H 0.00 0.15 -0.04 -0.55 8.43 8.00 2k7gA18 GLY 6 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 2k7gA18 GLY 6 HA3 -0.01 0.12 0.42 -0.51 4.01 4.03 2k7gA18 GLU 7 H 0.00 0.13 -0.03 -0.55 8.60 8.15 2k7gA18 GLU 7 HA -0.01 0.22 0.95 -0.75 4.29 4.70 2k7gA18 GLU 7 HB2 0.05 -0.08 -0.04 -0.04 2.09 1.98 2k7gA18 GLU 7 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 2k7gA18 GLU 7 HG2 -0.01 0.14 -0.08 -0.04 2.34 2.35 2k7gA18 GLU 7 HG3 0.02 0.17 -0.37 -0.04 2.34 2.12 2k7gA18 THR 8 H 0.00 0.20 0.19 -0.55 8.28 8.13 2k7gA18 THR 8 HA -0.04 0.16 0.99 -0.75 4.39 4.74 2k7gA18 THR 8 HB -0.07 0.02 0.15 -0.04 4.32 4.38 2k7gA18 THR 8 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 2k7gA18 CYS 9 H -0.02 0.29 -0.59 -0.55 8.50 7.63 2k7gA18 CYS 9 HA 0.10 0.38 0.67 -0.75 4.58 4.97 2k7gA18 CYS 9 HB2 0.07 0.05 -0.39 -0.04 2.97 2.66 2k7gA18 CYS 9 HB3 0.13 -0.04 -0.25 -0.04 2.97 2.76 2k7gA18 THR 10 H 0.02 0.24 -0.69 -0.55 8.28 7.30 2k7gA18 THR 10 HA 0.16 0.07 0.43 -0.75 4.39 4.29 2k7gA18 THR 10 HB -0.10 0.04 0.11 -0.04 4.32 4.32 2k7gA18 THR 10 HG23 0.04 0.01 -0.04 -0.04 1.22 1.20 2k7gA18 LEU 11 H 0.14 0.12 -0.32 -0.55 8.37 7.75 2k7gA18 LEU 11 HA 0.13 0.21 0.66 -0.75 4.35 4.59 2k7gA18 LEU 11 HB2 0.10 0.01 -0.03 -0.04 1.64 1.68 2k7gA18 LEU 11 HB3 0.08 0.04 0.09 -0.04 1.64 1.81 2k7gA18 LEU 11 HG 0.09 -0.08 -0.08 -0.04 1.64 1.53 2k7gA18 LEU 11 HD13 0.08 0.01 -0.02 -0.04 0.93 0.95 2k7gA18 LEU 11 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 2k7gA18 GLY 12 H 0.23 0.34 -0.65 -0.55 8.43 7.80 2k7gA18 GLY 12 HA2 0.12 0.02 0.25 -0.51 4.01 3.89 2k7gA18 GLY 12 HA3 0.05 0.08 0.36 -0.51 4.01 3.99 2k7gA18 THR 13 H 0.09 0.08 -0.14 -0.55 8.28 7.77 2k7gA18 THR 13 HA 0.00 0.09 0.41 -0.75 4.39 4.14 2k7gA18 THR 13 HB -0.02 0.25 -0.26 -0.04 4.32 4.25 2k7gA18 THR 13 HG23 0.02 -0.04 -0.26 -0.04 1.22 0.90 2k7gA18 CYS 14 H -0.04 0.31 0.05 -0.55 8.50 8.27 2k7gA18 CYS 14 HA 0.14 0.11 0.70 -0.75 4.58 4.77 2k7gA18 CYS 14 HB2 0.03 0.15 -0.12 -0.04 2.97 2.98 2k7gA18 CYS 14 HB3 0.07 -0.06 -0.11 -0.04 2.97 2.82 2k7gA18 TYR 15 H 0.36 0.13 0.06 -0.55 8.29 8.29 2k7gA18 TYR 15 HA 0.01 0.19 0.63 -0.75 4.56 4.63 2k7gA18 TYR 15 HB2 0.01 0.00 0.04 -0.04 3.06 3.07 2k7gA18 TYR 15 HB3 0.01 0.03 0.03 -0.04 2.98 3.00 2k7gA18 TYR 15 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2k7gA18 TYR 15 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2k7gA18 THR 16 H 0.13 -0.05 -0.08 -0.55 8.28 7.74 2k7gA18 THR 16 HA 0.06 0.08 0.45 -0.75 4.39 4.22 2k7gA18 THR 16 HB 0.03 0.08 -0.06 -0.04 4.32 4.33 2k7gA18 THR 16 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 2k7gA18 ALA 17 H 0.04 0.18 0.25 -0.55 8.40 8.31 2k7gA18 ALA 17 HA 0.01 0.04 0.35 -0.75 4.34 3.99 2k7gA18 ALA 17 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 2k7gA18 GLY 18 H 0.01 0.16 0.13 -0.55 8.43 8.18 2k7gA18 GLY 18 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 2k7gA18 GLY 18 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 2k7gA18 CYS 19 H 0.02 0.41 -0.50 -0.55 8.50 7.88 2k7gA18 CYS 19 HA 0.02 0.03 0.54 -0.75 4.58 4.41 2k7gA18 CYS 19 HB2 0.03 0.17 -0.05 -0.04 2.97 3.08 2k7gA18 CYS 19 HB3 0.03 -0.07 -0.34 -0.04 2.97 2.55 2k7gA18 SER 20 H 0.02 0.52 0.18 -0.55 8.46 8.63 2k7gA18 SER 20 HA 0.02 0.09 0.63 -0.75 4.49 4.48 2k7gA18 SER 20 HB2 0.02 0.13 0.09 -0.04 3.95 4.15 2k7gA18 SER 20 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 2k7gA18 CYS 21 H 0.03 0.16 0.12 -0.55 8.50 8.26 2k7gA18 CYS 21 HA 0.06 0.05 0.64 -0.75 4.58 4.58 2k7gA18 CYS 21 HB2 0.05 0.01 -0.09 -0.04 2.97 2.90 2k7gA18 CYS 21 HB3 0.05 0.04 0.10 -0.04 2.97 3.13 2k7gA18 SER 22 H 0.07 0.43 0.10 -0.55 8.46 8.51 2k7gA18 SER 22 HA 0.10 0.15 0.85 -0.75 4.49 4.83 2k7gA18 SER 22 HB2 0.04 -0.02 -0.14 -0.04 3.95 3.80 2k7gA18 SER 22 HB3 0.03 0.10 0.14 -0.04 3.93 4.16 2k7gA18 TRP 23 H 0.26 0.15 -0.16 -0.55 7.97 7.67 2k7gA18 TRP 23 HA 0.01 -0.13 0.27 -0.75 4.62 4.02 2k7gA18 TRP 23 HB2 0.00 0.02 0.08 -0.04 3.23 3.29 2k7gA18 TRP 23 HB3 0.00 0.03 0.04 -0.04 3.23 3.27 2k7gA18 TRP 23 HD1 0.01 0.30 0.07 -0.04 7.22 7.55 2k7gA18 TRP 23 HE1 0.01 0.18 0.15 -0.04 10.20 10.50 2k7gA18 TRP 23 HE3 0.00 -0.00 -0.16 -0.04 7.59 7.39 2k7gA18 TRP 23 HZ2 0.01 0.01 0.02 -0.04 7.44 7.43 2k7gA18 TRP 23 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 2k7gA18 TRP 23 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2k7gA18 PRO 24 HA -0.76 0.06 0.09 -0.51 4.44 3.32 2k7gA18 PRO 24 HB2 -0.53 -0.06 0.17 -0.04 2.28 1.83 2k7gA18 PRO 24 HB3 -1.70 0.07 0.07 -0.04 2.02 0.42 2k7gA18 PRO 24 HG2 -0.38 0.02 0.02 -0.04 2.03 1.64 2k7gA18 PRO 24 HG3 -0.74 0.05 0.06 -0.04 2.03 1.36 2k7gA18 PRO 24 HD2 -0.25 0.11 0.16 -0.04 3.68 3.65 2k7gA18 PRO 24 HD3 -0.43 0.15 0.37 -0.04 3.65 3.70 2k7gA18 VAL 25 H -0.06 0.78 -0.08 -0.55 8.24 8.32 2k7gA18 VAL 25 HA -0.05 0.01 1.11 -0.75 4.13 4.44 2k7gA18 VAL 25 HB -0.08 -0.01 -0.15 -0.04 2.12 1.84 2k7gA18 VAL 25 HG13 -0.03 0.07 -0.09 -0.04 0.97 0.88 2k7gA18 VAL 25 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 2k7gA18 CYS 26 H 0.01 0.78 0.32 -0.55 8.50 9.06 2k7gA18 CYS 26 HA 0.03 0.13 0.76 -0.75 4.58 4.75 2k7gA18 CYS 26 HB2 0.03 -0.09 0.07 -0.04 2.97 2.94 2k7gA18 CYS 26 HB3 0.04 0.07 -0.18 -0.04 2.97 2.86 2k7gA18 THR 27 H 0.03 0.75 0.22 -0.55 8.28 8.72 2k7gA18 THR 27 HA 0.01 0.03 0.76 -0.75 4.39 4.44 2k7gA18 THR 27 HB 0.01 0.04 -0.72 -0.04 4.32 3.61 2k7gA18 THR 27 HG23 0.01 0.03 -0.38 -0.04 1.22 0.84 2k7gA18 ARG 28 H 0.01 0.47 0.18 -0.55 8.46 8.57 2k7gA18 ARG 28 HA 0.01 0.02 0.91 -0.75 4.34 4.53 2k7gA18 ARG 28 HB2 0.01 -0.06 -0.08 -0.04 1.90 1.73 2k7gA18 ARG 28 HB3 0.01 0.00 0.18 -0.04 1.80 1.95 2k7gA18 ARG 28 HG2 0.01 -0.01 -0.24 -0.04 1.67 1.39 2k7gA18 ARG 28 HG3 0.01 0.25 -0.10 -0.04 1.67 1.79 2k7gA18 ARG 28 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2k7gA18 ARG 28 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2k7gA18 ASN 29 H 0.01 0.13 0.16 -0.55 8.53 8.28 2k7gA18 ASN 29 HA 0.01 -0.04 0.22 -0.75 4.76 4.20 2k7gA18 ASN 29 HB2 0.01 0.11 -0.11 -0.04 2.88 2.85 2k7gA18 ASN 29 HB3 0.01 -0.03 0.10 -0.04 2.79 2.82 2k7gA18 ASN 29 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2k7gA18 ASN 29 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70