============================================================================= 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 0.336 -9.506 -1.103 -99.200 -91.000 TRP 23 1.040 -10.006 -0.403 2.751 -99.200 -91.000 TRP6 23 1.020 -12.136 0.480 2.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA20 GLY 1 HA2 0.01 0.02 0.02 -0.51 4.01 3.55 2k7gA20 GLY 1 HA3 0.01 0.21 0.04 -0.51 4.01 3.75 2k7gA20 VAL 2 H 0.01 0.49 -0.06 -0.55 8.24 8.13 2k7gA20 VAL 2 HA 0.00 0.13 0.54 -0.75 4.13 4.05 2k7gA20 VAL 2 HB 0.01 -0.02 0.27 -0.04 2.12 2.33 2k7gA20 VAL 2 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 2k7gA20 VAL 2 HG23 0.00 0.01 0.09 -0.04 0.95 1.02 2k7gA20 PRO 3 HA 0.00 0.09 0.56 -0.51 4.44 4.58 2k7gA20 PRO 3 HB2 -0.01 -0.03 0.27 -0.04 2.28 2.47 2k7gA20 PRO 3 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2k7gA20 PRO 3 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2k7gA20 PRO 3 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 2k7gA20 PRO 3 HD2 -0.00 0.06 0.17 -0.04 3.68 3.86 2k7gA20 PRO 3 HD3 -0.00 0.44 0.35 -0.04 3.65 4.41 2k7gA20 ILE 4 H 0.00 0.46 -0.23 -0.55 8.25 7.93 2k7gA20 ILE 4 HA -0.00 0.20 0.61 -0.75 4.18 4.24 2k7gA20 ILE 4 HB 0.00 0.02 0.18 -0.04 1.89 2.05 2k7gA20 ILE 4 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 2k7gA20 ILE 4 HG13 0.01 0.01 0.03 -0.04 1.21 1.21 2k7gA20 ILE 4 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.81 2k7gA20 ILE 4 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 2k7gA20 CYS 5 H 0.00 0.06 -0.80 -0.55 8.50 7.21 2k7gA20 CYS 5 HA 0.00 0.20 0.76 -0.75 4.58 4.79 2k7gA20 CYS 5 HB2 0.01 0.11 0.04 -0.04 2.97 3.09 2k7gA20 CYS 5 HB3 0.02 -0.09 0.01 -0.04 2.97 2.87 2k7gA20 GLY 6 H -0.00 0.11 0.11 -0.55 8.43 8.10 2k7gA20 GLY 6 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 2k7gA20 GLY 6 HA3 -0.02 0.12 0.48 -0.51 4.01 4.08 2k7gA20 GLU 7 H 0.00 0.04 -0.16 -0.55 8.60 7.94 2k7gA20 GLU 7 HA -0.02 0.20 0.72 -0.75 4.29 4.43 2k7gA20 GLU 7 HB2 0.04 -0.07 0.03 -0.04 2.09 2.05 2k7gA20 GLU 7 HB3 0.05 0.06 0.03 -0.04 1.99 2.08 2k7gA20 GLU 7 HG2 -0.02 0.14 -0.06 -0.04 2.34 2.36 2k7gA20 GLU 7 HG3 0.02 0.01 -0.09 -0.04 2.34 2.24 2k7gA20 THR 8 H -0.01 0.18 0.22 -0.55 8.28 8.11 2k7gA20 THR 8 HA -0.05 0.26 0.90 -0.75 4.39 4.75 2k7gA20 THR 8 HB -0.07 -0.07 0.12 -0.04 4.32 4.27 2k7gA20 THR 8 HG23 -0.06 0.04 0.06 -0.04 1.22 1.22 2k7gA20 CYS 9 H -0.04 0.45 -0.48 -0.55 8.50 7.88 2k7gA20 CYS 9 HA 0.09 0.32 0.68 -0.75 4.58 4.92 2k7gA20 CYS 9 HB2 0.06 0.05 -0.41 -0.04 2.97 2.63 2k7gA20 CYS 9 HB3 0.10 -0.04 -0.29 -0.04 2.97 2.70 2k7gA20 THR 10 H -0.01 0.23 -0.52 -0.55 8.28 7.43 2k7gA20 THR 10 HA -0.14 0.07 0.43 -0.75 4.39 4.00 2k7gA20 THR 10 HB 0.07 0.05 -0.05 -0.04 4.32 4.35 2k7gA20 THR 10 HG23 -0.14 0.01 0.06 -0.04 1.22 1.11 2k7gA20 LEU 11 H 0.13 0.11 -0.26 -0.55 8.37 7.81 2k7gA20 LEU 11 HA 0.15 0.20 0.60 -0.75 4.35 4.55 2k7gA20 LEU 11 HB2 0.10 0.01 -0.00 -0.04 1.64 1.71 2k7gA20 LEU 11 HB3 0.08 0.05 0.10 -0.04 1.64 1.82 2k7gA20 LEU 11 HG 0.08 0.02 -0.01 -0.04 1.64 1.69 2k7gA20 LEU 11 HD13 0.09 0.02 -0.07 -0.04 0.93 0.92 2k7gA20 LEU 11 HD23 0.08 -0.04 -0.04 -0.04 0.89 0.85 2k7gA20 GLY 12 H 0.26 0.31 -0.81 -0.55 8.43 7.64 2k7gA20 GLY 12 HA2 0.16 0.02 0.23 -0.51 4.01 3.91 2k7gA20 GLY 12 HA3 0.08 0.09 0.36 -0.51 4.01 4.02 2k7gA20 THR 13 H 0.10 0.03 -0.22 -0.55 8.28 7.64 2k7gA20 THR 13 HA 0.01 0.11 0.54 -0.75 4.39 4.30 2k7gA20 THR 13 HB -0.00 -0.07 -0.17 -0.04 4.32 4.03 2k7gA20 THR 13 HG23 -0.17 -0.01 -0.17 -0.04 1.22 0.83 2k7gA20 CYS 14 H -0.00 0.26 0.04 -0.55 8.50 8.25 2k7gA20 CYS 14 HA 0.15 0.14 0.80 -0.75 4.58 4.92 2k7gA20 CYS 14 HB2 0.04 0.13 -0.08 -0.04 2.97 3.02 2k7gA20 CYS 14 HB3 0.07 -0.08 -0.08 -0.04 2.97 2.84 2k7gA20 TYR 15 H 0.36 0.11 0.09 -0.55 8.29 8.30 2k7gA20 TYR 15 HA 0.01 0.21 0.62 -0.75 4.56 4.64 2k7gA20 TYR 15 HB2 0.00 -0.03 0.07 -0.04 3.06 3.07 2k7gA20 TYR 15 HB3 0.00 0.04 0.03 -0.04 2.98 3.01 2k7gA20 TYR 15 HD2 0.01 -0.04 -0.02 -0.04 7.15 7.06 2k7gA20 TYR 15 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2k7gA20 THR 16 H 0.14 -0.04 -0.03 -0.55 8.28 7.79 2k7gA20 THR 16 HA 0.06 0.13 0.47 -0.75 4.39 4.30 2k7gA20 THR 16 HB 0.05 0.08 0.07 -0.04 4.32 4.47 2k7gA20 THR 16 HG23 0.05 -0.05 0.06 -0.04 1.22 1.24 2k7gA20 ALA 17 H 0.04 0.28 0.20 -0.55 8.40 8.38 2k7gA20 ALA 17 HA 0.02 0.10 0.33 -0.75 4.34 4.03 2k7gA20 ALA 17 HB3 0.01 0.02 0.17 -0.04 1.41 1.58 2k7gA20 GLY 18 H 0.02 0.68 0.25 -0.55 8.43 8.83 2k7gA20 GLY 18 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 2k7gA20 GLY 18 HA3 0.01 0.02 0.20 -0.51 4.01 3.73 2k7gA20 CYS 19 H 0.02 0.26 0.09 -0.55 8.50 8.32 2k7gA20 CYS 19 HA 0.02 0.11 0.55 -0.75 4.58 4.50 2k7gA20 CYS 19 HB2 0.03 -0.04 -0.01 -0.04 2.97 2.91 2k7gA20 CYS 19 HB3 0.02 0.04 -0.39 -0.04 2.97 2.60 2k7gA20 SER 20 H 0.02 0.30 -0.01 -0.55 8.46 8.22 2k7gA20 SER 20 HA 0.02 0.11 0.64 -0.75 4.49 4.52 2k7gA20 SER 20 HB2 0.02 0.13 0.16 -0.04 3.95 4.23 2k7gA20 SER 20 HB3 0.02 0.00 0.12 -0.04 3.93 4.04 2k7gA20 CYS 21 H 0.04 0.16 0.14 -0.55 8.50 8.28 2k7gA20 CYS 21 HA 0.06 0.04 0.64 -0.75 4.58 4.56 2k7gA20 CYS 21 HB2 0.06 -0.01 -0.08 -0.04 2.97 2.90 2k7gA20 CYS 21 HB3 0.06 0.05 0.09 -0.04 2.97 3.13 2k7gA20 SER 22 H 0.07 0.37 -0.00 -0.55 8.46 8.35 2k7gA20 SER 22 HA 0.10 0.13 0.79 -0.75 4.49 4.76 2k7gA20 SER 22 HB2 0.03 0.11 0.18 -0.04 3.95 4.23 2k7gA20 SER 22 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 2k7gA20 TRP 23 H 0.26 0.15 -0.11 -0.55 7.97 7.73 2k7gA20 TRP 23 HA 0.01 -0.10 0.27 -0.75 4.62 4.04 2k7gA20 TRP 23 HB2 0.01 0.01 0.09 -0.04 3.23 3.30 2k7gA20 TRP 23 HB3 0.01 0.03 0.05 -0.04 3.23 3.28 2k7gA20 TRP 23 HD1 0.01 0.23 0.11 -0.04 7.22 7.53 2k7gA20 TRP 23 HE1 0.01 0.39 0.23 -0.04 10.20 10.79 2k7gA20 TRP 23 HE3 0.00 -0.00 -0.16 -0.04 7.59 7.39 2k7gA20 TRP 23 HZ2 0.01 0.01 0.03 -0.04 7.44 7.44 2k7gA20 TRP 23 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 2k7gA20 TRP 23 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2k7gA20 PRO 24 HA -0.72 0.07 0.06 -0.51 4.44 3.33 2k7gA20 PRO 24 HB2 -0.53 -0.06 0.18 -0.04 2.28 1.82 2k7gA20 PRO 24 HB3 -1.65 0.07 0.07 -0.04 2.02 0.47 2k7gA20 PRO 24 HG2 -0.36 0.02 0.01 -0.04 2.03 1.66 2k7gA20 PRO 24 HG3 -0.70 0.05 0.05 -0.04 2.03 1.39 2k7gA20 PRO 24 HD2 -0.22 0.11 0.14 -0.04 3.68 3.66 2k7gA20 PRO 24 HD3 -0.34 0.16 0.40 -0.04 3.65 3.83 2k7gA20 VAL 25 H -0.06 0.82 -0.08 -0.55 8.24 8.37 2k7gA20 VAL 25 HA -0.05 0.10 1.03 -0.75 4.13 4.46 2k7gA20 VAL 25 HB -0.04 0.09 -0.05 -0.04 2.12 2.09 2k7gA20 VAL 25 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2k7gA20 VAL 25 HG23 -0.10 -0.03 -0.34 -0.04 0.95 0.44 2k7gA20 CYS 26 H 0.00 0.86 0.23 -0.55 8.50 9.04 2k7gA20 CYS 26 HA 0.03 0.15 0.80 -0.75 4.58 4.81 2k7gA20 CYS 26 HB2 0.03 -0.14 0.08 -0.04 2.97 2.90 2k7gA20 CYS 26 HB3 0.04 0.08 -0.20 -0.04 2.97 2.85 2k7gA20 THR 27 H 0.02 0.67 0.26 -0.55 8.28 8.68 2k7gA20 THR 27 HA 0.01 0.04 0.74 -0.75 4.39 4.42 2k7gA20 THR 27 HB 0.01 0.03 -0.77 -0.04 4.32 3.54 2k7gA20 THR 27 HG23 0.00 -0.01 -0.52 -0.04 1.22 0.66 2k7gA20 ARG 28 H 0.01 0.68 0.21 -0.55 8.46 8.81 2k7gA20 ARG 28 HA 0.01 0.00 0.98 -0.75 4.34 4.58 2k7gA20 ARG 28 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2k7gA20 ARG 28 HB3 0.01 0.01 0.26 -0.04 1.80 2.04 2k7gA20 ARG 28 HG2 0.01 0.00 0.01 -0.04 1.67 1.66 2k7gA20 ARG 28 HG3 0.01 -0.00 -0.08 -0.04 1.67 1.55 2k7gA20 ARG 28 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 2k7gA20 ARG 28 HD3 0.01 0.00 0.23 -0.04 3.22 3.42 2k7gA20 ASN 29 H 0.01 0.15 0.07 -0.55 8.53 8.22 2k7gA20 ASN 29 HA 0.01 -0.01 0.19 -0.75 4.76 4.19 2k7gA20 ASN 29 HB2 0.01 0.13 -0.06 -0.04 2.88 2.92 2k7gA20 ASN 29 HB3 0.01 -0.01 0.09 -0.04 2.79 2.83 2k7gA20 ASN 29 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 2k7gA20 ASN 29 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70