============================================================================= 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 1.674 -9.697 -0.605 -99.200 -91.000 TRP 23 1.040 -9.954 -0.064 2.964 -99.200 -91.000 TRP6 23 1.020 -12.032 1.021 2.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7gA1 GLY 1 HA2 0.01 0.00 0.04 -0.51 4.01 3.55 2k7gA1 GLY 1 HA3 0.01 0.20 0.05 -0.51 4.01 3.75 2k7gA1 VAL 2 H 0.01 0.47 0.04 -0.55 8.24 8.21 2k7gA1 VAL 2 HA 0.00 0.14 0.60 -0.75 4.13 4.12 2k7gA1 VAL 2 HB 0.00 -0.01 0.22 -0.04 2.12 2.30 2k7gA1 VAL 2 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2k7gA1 VAL 2 HG23 0.00 0.02 0.08 -0.04 0.95 1.01 2k7gA1 PRO 3 HA 0.00 0.09 0.60 -0.51 4.44 4.62 2k7gA1 PRO 3 HB2 -0.01 -0.02 0.27 -0.04 2.28 2.47 2k7gA1 PRO 3 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2k7gA1 PRO 3 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2k7gA1 PRO 3 HG3 -0.01 0.07 0.10 -0.04 2.03 2.14 2k7gA1 PRO 3 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 2k7gA1 PRO 3 HD3 -0.00 0.35 0.30 -0.04 3.65 4.26 2k7gA1 ILE 4 H 0.00 0.51 -0.27 -0.55 8.25 7.94 2k7gA1 ILE 4 HA -0.00 0.19 0.65 -0.75 4.18 4.26 2k7gA1 ILE 4 HB 0.00 0.02 0.15 -0.04 1.89 2.02 2k7gA1 ILE 4 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.23 2k7gA1 ILE 4 HG13 0.00 0.00 -0.01 -0.04 1.21 1.16 2k7gA1 ILE 4 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2k7gA1 ILE 4 HD13 0.00 0.02 0.07 -0.04 0.88 0.94 2k7gA1 CYS 5 H 0.00 0.04 -0.31 -0.55 8.50 7.69 2k7gA1 CYS 5 HA 0.01 0.18 0.65 -0.75 4.58 4.67 2k7gA1 CYS 5 HB2 0.02 0.08 0.04 -0.04 2.97 3.06 2k7gA1 CYS 5 HB3 0.02 -0.05 0.01 -0.04 2.97 2.91 2k7gA1 GLY 6 H -0.00 0.12 -0.07 -0.55 8.43 7.93 2k7gA1 GLY 6 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 2k7gA1 GLY 6 HA3 -0.01 0.11 0.39 -0.51 4.01 3.99 2k7gA1 GLU 7 H 0.00 0.10 -0.11 -0.55 8.60 8.04 2k7gA1 GLU 7 HA -0.01 0.24 0.96 -0.75 4.29 4.72 2k7gA1 GLU 7 HB2 0.04 -0.08 -0.03 -0.04 2.09 1.99 2k7gA1 GLU 7 HB3 0.05 0.08 0.03 -0.04 1.99 2.11 2k7gA1 GLU 7 HG2 -0.00 0.14 -0.13 -0.04 2.34 2.31 2k7gA1 GLU 7 HG3 0.02 0.08 -0.28 -0.04 2.34 2.13 2k7gA1 THR 8 H 0.00 0.21 0.18 -0.55 8.28 8.12 2k7gA1 THR 8 HA -0.04 0.23 0.89 -0.75 4.39 4.72 2k7gA1 THR 8 HB -0.04 -0.07 0.11 -0.04 4.32 4.27 2k7gA1 THR 8 HG23 -0.05 0.04 0.02 -0.04 1.22 1.19 2k7gA1 CYS 9 H -0.04 0.51 -0.61 -0.55 8.50 7.81 2k7gA1 CYS 9 HA 0.09 0.16 0.43 -0.75 4.58 4.50 2k7gA1 CYS 9 HB2 0.07 0.05 -0.61 -0.04 2.97 2.44 2k7gA1 CYS 9 HB3 0.06 -0.09 -0.53 -0.04 2.97 2.36 2k7gA1 THR 10 H 0.01 0.13 -0.75 -0.55 8.28 7.12 2k7gA1 THR 10 HA 0.16 0.09 0.37 -0.75 4.39 4.26 2k7gA1 THR 10 HB 0.09 0.06 -0.03 -0.04 4.32 4.40 2k7gA1 THR 10 HG23 -0.13 0.03 0.06 -0.04 1.22 1.14 2k7gA1 LEU 11 H 0.11 0.14 -0.25 -0.55 8.37 7.82 2k7gA1 LEU 11 HA 0.12 0.20 0.64 -0.75 4.35 4.55 2k7gA1 LEU 11 HB2 0.09 0.01 -0.02 -0.04 1.64 1.69 2k7gA1 LEU 11 HB3 0.07 0.04 0.08 -0.04 1.64 1.79 2k7gA1 LEU 11 HG 0.07 -0.08 -0.07 -0.04 1.64 1.52 2k7gA1 LEU 11 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2k7gA1 LEU 11 HD23 0.07 0.03 -0.08 -0.04 0.89 0.87 2k7gA1 GLY 12 H 0.20 0.23 -0.79 -0.55 8.43 7.52 2k7gA1 GLY 12 HA2 0.14 0.02 0.23 -0.51 4.01 3.89 2k7gA1 GLY 12 HA3 0.07 0.08 0.35 -0.51 4.01 4.01 2k7gA1 THR 13 H 0.09 0.08 -0.18 -0.55 8.28 7.72 2k7gA1 THR 13 HA 0.02 0.11 0.55 -0.75 4.39 4.31 2k7gA1 THR 13 HB 0.07 -0.07 -0.17 -0.04 4.32 4.10 2k7gA1 THR 13 HG23 -0.13 -0.01 -0.16 -0.04 1.22 0.88 2k7gA1 CYS 14 H 0.01 0.29 0.04 -0.55 8.50 8.28 2k7gA1 CYS 14 HA 0.17 0.13 0.79 -0.75 4.58 4.91 2k7gA1 CYS 14 HB2 0.04 0.13 -0.13 -0.04 2.97 2.98 2k7gA1 CYS 14 HB3 0.07 -0.06 -0.10 -0.04 2.97 2.84 2k7gA1 TYR 15 H 0.36 0.14 0.07 -0.55 8.29 8.31 2k7gA1 TYR 15 HA 0.01 0.19 0.62 -0.75 4.56 4.62 2k7gA1 TYR 15 HB2 0.01 0.00 0.06 -0.04 3.06 3.08 2k7gA1 TYR 15 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 2k7gA1 TYR 15 HD2 0.01 -0.05 -0.07 -0.04 7.15 7.00 2k7gA1 TYR 15 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2k7gA1 THR 16 H 0.13 -0.02 -0.09 -0.55 8.28 7.75 2k7gA1 THR 16 HA 0.06 0.12 0.54 -0.75 4.39 4.36 2k7gA1 THR 16 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 2k7gA1 THR 16 HG23 0.03 0.05 -0.13 -0.04 1.22 1.12 2k7gA1 ALA 17 H 0.03 0.23 0.20 -0.55 8.40 8.32 2k7gA1 ALA 17 HA 0.01 0.02 0.33 -0.75 4.34 3.96 2k7gA1 ALA 17 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2k7gA1 GLY 18 H 0.01 0.18 0.15 -0.55 8.43 8.23 2k7gA1 GLY 18 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2k7gA1 GLY 18 HA3 0.01 0.21 0.84 -0.51 4.01 4.56 2k7gA1 CYS 19 H 0.02 0.50 -0.10 -0.55 8.50 8.37 2k7gA1 CYS 19 HA 0.02 0.05 0.54 -0.75 4.58 4.44 2k7gA1 CYS 19 HB2 0.03 0.07 -0.04 -0.04 2.97 3.00 2k7gA1 CYS 19 HB3 0.03 -0.05 -0.37 -0.04 2.97 2.53 2k7gA1 SER 20 H 0.02 0.69 0.23 -0.55 8.46 8.86 2k7gA1 SER 20 HA 0.02 0.10 0.64 -0.75 4.49 4.50 2k7gA1 SER 20 HB2 0.02 0.08 0.15 -0.04 3.95 4.17 2k7gA1 SER 20 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 2k7gA1 CYS 21 H 0.04 0.20 0.06 -0.55 8.50 8.24 2k7gA1 CYS 21 HA 0.06 0.07 0.48 -0.75 4.58 4.44 2k7gA1 CYS 21 HB2 0.05 0.04 -0.01 -0.04 2.97 3.00 2k7gA1 CYS 21 HB3 0.07 0.04 0.17 -0.04 2.97 3.22 2k7gA1 SER 22 H 0.05 0.46 0.12 -0.55 8.46 8.55 2k7gA1 SER 22 HA 0.10 0.10 0.68 -0.75 4.49 4.61 2k7gA1 SER 22 HB2 0.03 0.09 0.23 -0.04 3.95 4.25 2k7gA1 SER 22 HB3 0.05 0.02 0.09 -0.04 3.93 4.04 2k7gA1 TRP 23 H 0.26 0.37 -0.08 -0.55 7.97 7.98 2k7gA1 TRP 23 HA 0.01 -0.15 0.23 -0.75 4.62 3.95 2k7gA1 TRP 23 HB2 0.01 0.06 0.11 -0.04 3.23 3.36 2k7gA1 TRP 23 HB3 0.00 0.01 0.07 -0.04 3.23 3.27 2k7gA1 TRP 23 HD1 0.01 0.38 0.03 -0.04 7.22 7.60 2k7gA1 TRP 23 HE1 0.01 0.12 0.10 -0.04 10.20 10.38 2k7gA1 TRP 23 HE3 0.00 -0.01 -0.16 -0.04 7.59 7.39 2k7gA1 TRP 23 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 2k7gA1 TRP 23 HZ3 0.00 -0.01 -0.05 -0.04 7.13 7.03 2k7gA1 TRP 23 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2k7gA1 PRO 24 HA -0.70 0.07 0.05 -0.51 4.44 3.35 2k7gA1 PRO 24 HB2 -0.53 -0.06 0.16 -0.04 2.28 1.82 2k7gA1 PRO 24 HB3 -1.68 0.07 0.04 -0.04 2.02 0.41 2k7gA1 PRO 24 HG2 -0.39 0.01 0.01 -0.04 2.03 1.63 2k7gA1 PRO 24 HG3 -0.77 0.05 0.05 -0.04 2.03 1.31 2k7gA1 PRO 24 HD2 -0.25 0.10 0.13 -0.04 3.68 3.62 2k7gA1 PRO 24 HD3 -0.43 0.16 0.38 -0.04 3.65 3.71 2k7gA1 VAL 25 H -0.06 0.88 -0.06 -0.55 8.24 8.44 2k7gA1 VAL 25 HA -0.05 0.03 1.02 -0.75 4.13 4.37 2k7gA1 VAL 25 HB -0.04 0.09 -0.03 -0.04 2.12 2.10 2k7gA1 VAL 25 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.81 2k7gA1 VAL 25 HG23 -0.10 0.03 -0.30 -0.04 0.95 0.54 2k7gA1 CYS 26 H 0.00 0.82 0.21 -0.55 8.50 8.98 2k7gA1 CYS 26 HA 0.03 0.23 0.79 -0.75 4.58 4.88 2k7gA1 CYS 26 HB2 0.03 -0.09 0.07 -0.04 2.97 2.93 2k7gA1 CYS 26 HB3 0.04 0.02 -0.20 -0.04 2.97 2.78 2k7gA1 THR 27 H 0.02 0.62 0.30 -0.55 8.28 8.67 2k7gA1 THR 27 HA 0.01 0.05 0.86 -0.75 4.39 4.55 2k7gA1 THR 27 HB 0.01 0.05 -0.73 -0.04 4.32 3.60 2k7gA1 THR 27 HG23 0.00 -0.02 -0.36 -0.04 1.22 0.80 2k7gA1 ARG 28 H 0.01 0.48 0.24 -0.55 8.46 8.63 2k7gA1 ARG 28 HA 0.01 0.05 0.83 -0.75 4.34 4.48 2k7gA1 ARG 28 HB2 0.01 -0.08 -0.00 -0.04 1.90 1.79 2k7gA1 ARG 28 HB3 0.01 0.01 0.19 -0.04 1.80 1.96 2k7gA1 ARG 28 HG2 0.01 0.03 -0.16 -0.04 1.67 1.51 2k7gA1 ARG 28 HG3 0.01 0.06 -0.35 -0.04 1.67 1.35 2k7gA1 ARG 28 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.05 2k7gA1 ARG 28 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2k7gA1 ASN 29 H 0.01 0.15 0.19 -0.55 8.53 8.34 2k7gA1 ASN 29 HA 0.01 -0.03 0.23 -0.75 4.76 4.22 2k7gA1 ASN 29 HB2 0.01 0.12 -0.06 -0.04 2.88 2.91 2k7gA1 ASN 29 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 2k7gA1 ASN 29 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2k7gA1 ASN 29 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70