============================================================================= 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 -0.407 -8.683 -1.581 -99.200 -91.000 TRP 23 1.040 -9.315 0.275 3.493 -99.200 -91.000 TRP6 23 1.020 -11.502 1.097 3.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA5 GLY 1 HA2 0.01 -0.00 0.04 -0.51 4.01 3.56 2k7gA5 GLY 1 HA3 0.01 0.19 0.05 -0.51 4.01 3.76 2k7gA5 VAL 2 H 0.01 0.49 0.01 -0.55 8.24 8.20 2k7gA5 VAL 2 HA 0.00 0.15 0.65 -0.75 4.13 4.18 2k7gA5 VAL 2 HB 0.01 -0.00 0.23 -0.04 2.12 2.31 2k7gA5 VAL 2 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.89 2k7gA5 VAL 2 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 2k7gA5 PRO 3 HA 0.00 0.09 0.62 -0.51 4.44 4.64 2k7gA5 PRO 3 HB2 -0.01 -0.01 0.28 -0.04 2.28 2.50 2k7gA5 PRO 3 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2k7gA5 PRO 3 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 2k7gA5 PRO 3 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 2k7gA5 PRO 3 HD2 0.00 0.07 0.13 -0.04 3.68 3.84 2k7gA5 PRO 3 HD3 0.00 0.34 0.38 -0.04 3.65 4.33 2k7gA5 ILE 4 H 0.00 0.53 -0.30 -0.55 8.25 7.94 2k7gA5 ILE 4 HA -0.00 0.19 0.66 -0.75 4.18 4.27 2k7gA5 ILE 4 HB 0.00 0.02 0.16 -0.04 1.89 2.02 2k7gA5 ILE 4 HG12 0.01 -0.00 -0.19 -0.04 1.49 1.26 2k7gA5 ILE 4 HG13 0.00 -0.00 0.00 -0.04 1.21 1.18 2k7gA5 ILE 4 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.79 2k7gA5 ILE 4 HD13 0.01 0.02 0.06 -0.04 0.88 0.93 2k7gA5 CYS 5 H 0.00 0.05 -0.51 -0.55 8.50 7.50 2k7gA5 CYS 5 HA 0.01 0.18 0.63 -0.75 4.58 4.64 2k7gA5 CYS 5 HB2 0.01 0.05 0.01 -0.04 2.97 3.00 2k7gA5 CYS 5 HB3 0.02 -0.06 -0.03 -0.04 2.97 2.87 2k7gA5 GLY 6 H -0.01 0.13 -0.04 -0.55 8.43 7.97 2k7gA5 GLY 6 HA2 -0.02 0.04 0.29 -0.51 4.01 3.82 2k7gA5 GLY 6 HA3 -0.02 0.11 0.40 -0.51 4.01 3.98 2k7gA5 GLU 7 H -0.01 0.15 -0.01 -0.55 8.60 8.19 2k7gA5 GLU 7 HA -0.05 0.18 0.78 -0.75 4.29 4.45 2k7gA5 GLU 7 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 2k7gA5 GLU 7 HB3 -0.05 0.18 -0.16 -0.04 1.99 1.92 2k7gA5 GLU 7 HG2 0.02 0.01 -0.28 -0.04 2.34 2.05 2k7gA5 GLU 7 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.20 2k7gA5 THR 8 H -0.04 0.20 0.18 -0.55 8.28 8.08 2k7gA5 THR 8 HA -0.05 0.15 1.05 -0.75 4.39 4.79 2k7gA5 THR 8 HB -0.10 0.03 0.10 -0.04 4.32 4.31 2k7gA5 THR 8 HG23 -0.09 0.01 -0.03 -0.04 1.22 1.08 2k7gA5 CYS 9 H -0.03 0.32 -0.33 -0.55 8.50 7.92 2k7gA5 CYS 9 HA 0.11 0.36 0.84 -0.75 4.58 5.13 2k7gA5 CYS 9 HB2 0.13 -0.21 -0.09 -0.04 2.97 2.76 2k7gA5 CYS 9 HB3 0.09 0.07 -0.37 -0.04 2.97 2.73 2k7gA5 THR 10 H 0.02 0.33 -0.40 -0.55 8.28 7.68 2k7gA5 THR 10 HA -0.10 0.07 0.39 -0.75 4.39 4.00 2k7gA5 THR 10 HB 0.08 0.05 -0.01 -0.04 4.32 4.40 2k7gA5 THR 10 HG23 -0.14 0.02 0.04 -0.04 1.22 1.10 2k7gA5 LEU 11 H 0.14 0.10 -0.24 -0.55 8.37 7.82 2k7gA5 LEU 11 HA 0.16 0.20 0.62 -0.75 4.35 4.59 2k7gA5 LEU 11 HB2 0.09 -0.01 -0.01 -0.04 1.64 1.67 2k7gA5 LEU 11 HB3 0.07 0.05 0.12 -0.04 1.64 1.84 2k7gA5 LEU 11 HG 0.09 -0.08 -0.06 -0.04 1.64 1.56 2k7gA5 LEU 11 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2k7gA5 LEU 11 HD23 0.09 0.03 -0.07 -0.04 0.89 0.89 2k7gA5 GLY 12 H 0.30 0.43 -0.79 -0.55 8.43 7.82 2k7gA5 GLY 12 HA2 0.20 0.03 0.25 -0.51 4.01 3.98 2k7gA5 GLY 12 HA3 0.08 0.07 0.37 -0.51 4.01 4.02 2k7gA5 THR 13 H 0.11 0.03 -0.21 -0.55 8.28 7.66 2k7gA5 THR 13 HA 0.01 0.14 0.65 -0.75 4.39 4.44 2k7gA5 THR 13 HB -0.02 -0.09 -0.15 -0.04 4.32 4.02 2k7gA5 THR 13 HG23 -0.16 0.02 -0.17 -0.04 1.22 0.87 2k7gA5 CYS 14 H -0.00 0.24 0.04 -0.55 8.50 8.23 2k7gA5 CYS 14 HA 0.16 0.11 0.75 -0.75 4.58 4.84 2k7gA5 CYS 14 HB2 0.04 0.11 -0.04 -0.04 2.97 3.04 2k7gA5 CYS 14 HB3 0.07 -0.04 -0.11 -0.04 2.97 2.85 2k7gA5 TYR 15 H 0.36 0.11 0.06 -0.55 8.29 8.26 2k7gA5 TYR 15 HA 0.01 0.18 0.61 -0.75 4.56 4.61 2k7gA5 TYR 15 HB2 0.00 -0.01 0.04 -0.04 3.06 3.06 2k7gA5 TYR 15 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 2k7gA5 TYR 15 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2k7gA5 TYR 15 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 2k7gA5 THR 16 H 0.14 -0.04 -0.05 -0.55 8.28 7.78 2k7gA5 THR 16 HA 0.06 0.13 0.60 -0.75 4.39 4.43 2k7gA5 THR 16 HB 0.05 -0.10 0.03 -0.04 4.32 4.26 2k7gA5 THR 16 HG23 0.03 0.03 -0.11 -0.04 1.22 1.12 2k7gA5 ALA 17 H 0.03 0.19 0.16 -0.55 8.40 8.24 2k7gA5 ALA 17 HA 0.02 0.04 0.35 -0.75 4.34 3.99 2k7gA5 ALA 17 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2k7gA5 GLY 18 H 0.01 0.18 0.13 -0.55 8.43 8.21 2k7gA5 GLY 18 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 2k7gA5 GLY 18 HA3 0.01 0.21 0.80 -0.51 4.01 4.52 2k7gA5 CYS 19 H 0.02 0.46 -0.24 -0.55 8.50 8.20 2k7gA5 CYS 19 HA 0.02 0.12 0.47 -0.75 4.58 4.44 2k7gA5 CYS 19 HB2 0.04 0.08 -0.03 -0.04 2.97 3.01 2k7gA5 CYS 19 HB3 0.03 -0.08 -0.38 -0.04 2.97 2.50 2k7gA5 SER 20 H 0.03 0.81 0.32 -0.55 8.46 9.07 2k7gA5 SER 20 HA 0.03 0.12 0.65 -0.75 4.49 4.53 2k7gA5 SER 20 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2k7gA5 SER 20 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 2k7gA5 CYS 21 H 0.05 0.19 0.07 -0.55 8.50 8.26 2k7gA5 CYS 21 HA 0.08 0.08 0.50 -0.75 4.58 4.48 2k7gA5 CYS 21 HB2 0.08 -0.01 -0.15 -0.04 2.97 2.86 2k7gA5 CYS 21 HB3 0.08 0.06 0.14 -0.04 2.97 3.21 2k7gA5 SER 22 H 0.06 0.49 0.18 -0.55 8.46 8.64 2k7gA5 SER 22 HA 0.10 0.11 0.69 -0.75 4.49 4.63 2k7gA5 SER 22 HB2 0.04 0.11 0.19 -0.04 3.95 4.25 2k7gA5 SER 22 HB3 0.05 0.00 0.11 -0.04 3.93 4.06 2k7gA5 TRP 23 H 0.26 0.45 -0.44 -0.55 7.97 7.69 2k7gA5 TRP 23 HA 0.01 -0.11 0.21 -0.75 4.62 3.98 2k7gA5 TRP 23 HB2 0.01 0.05 0.09 -0.04 3.23 3.34 2k7gA5 TRP 23 HB3 0.01 0.02 0.04 -0.04 3.23 3.25 2k7gA5 TRP 23 HD1 0.01 0.08 0.06 -0.04 7.22 7.33 2k7gA5 TRP 23 HE1 0.01 0.50 0.22 -0.04 10.20 10.89 2k7gA5 TRP 23 HE3 0.00 -0.00 -0.16 -0.04 7.59 7.39 2k7gA5 TRP 23 HZ2 0.01 0.01 0.04 -0.04 7.44 7.45 2k7gA5 TRP 23 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 2k7gA5 TRP 23 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.13 2k7gA5 PRO 24 HA -0.78 0.09 0.12 -0.51 4.44 3.37 2k7gA5 PRO 24 HB2 -0.53 -0.07 0.11 -0.04 2.28 1.74 2k7gA5 PRO 24 HB3 -1.61 0.07 0.05 -0.04 2.02 0.49 2k7gA5 PRO 24 HG2 -0.35 0.01 -0.02 -0.04 2.03 1.63 2k7gA5 PRO 24 HG3 -0.65 0.04 0.05 -0.04 2.03 1.43 2k7gA5 PRO 24 HD2 -0.21 0.10 0.15 -0.04 3.68 3.68 2k7gA5 PRO 24 HD3 -0.33 0.15 0.38 -0.04 3.65 3.82 2k7gA5 VAL 25 H -0.06 0.73 -0.20 -0.55 8.24 8.15 2k7gA5 VAL 25 HA -0.05 0.08 1.08 -0.75 4.13 4.49 2k7gA5 VAL 25 HB -0.03 0.10 -0.01 -0.04 2.12 2.14 2k7gA5 VAL 25 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.88 2k7gA5 VAL 25 HG23 -0.09 -0.04 -0.25 -0.04 0.95 0.53 2k7gA5 CYS 26 H 0.01 0.68 0.29 -0.55 8.50 8.93 2k7gA5 CYS 26 HA 0.04 0.23 0.80 -0.75 4.58 4.90 2k7gA5 CYS 26 HB2 0.04 -0.03 0.05 -0.04 2.97 2.98 2k7gA5 CYS 26 HB3 0.04 0.02 -0.22 -0.04 2.97 2.78 2k7gA5 THR 27 H 0.03 0.69 0.28 -0.55 8.28 8.73 2k7gA5 THR 27 HA 0.01 0.05 0.80 -0.75 4.39 4.50 2k7gA5 THR 27 HB 0.01 0.07 -0.69 -0.04 4.32 3.66 2k7gA5 THR 27 HG23 0.01 0.04 -0.26 -0.04 1.22 0.98 2k7gA5 ARG 28 H 0.01 0.49 0.19 -0.55 8.46 8.60 2k7gA5 ARG 28 HA 0.02 0.15 0.77 -0.75 4.34 4.52 2k7gA5 ARG 28 HB2 0.01 -0.10 -0.04 -0.04 1.90 1.74 2k7gA5 ARG 28 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 2k7gA5 ARG 28 HG2 0.01 0.08 -0.38 -0.04 1.67 1.35 2k7gA5 ARG 28 HG3 0.01 0.00 -0.14 -0.04 1.67 1.51 2k7gA5 ARG 28 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.07 2k7gA5 ARG 28 HD3 0.01 0.06 -0.45 -0.04 3.22 2.80 2k7gA5 ASN 29 H 0.01 0.21 0.20 -0.55 8.53 8.40 2k7gA5 ASN 29 HA 0.01 -0.03 0.23 -0.75 4.76 4.22 2k7gA5 ASN 29 HB2 0.01 0.09 -0.20 -0.04 2.88 2.74 2k7gA5 ASN 29 HB3 0.01 -0.03 0.11 -0.04 2.79 2.84 2k7gA5 ASN 29 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 2k7gA5 ASN 29 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70