============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 3 1.040 -20.932 8.298 10.156 -99.200 -91.000 TRP6 3 1.020 -22.561 7.304 8.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx6A13 GLY 1 HA2 0.01 -0.02 0.11 -0.51 4.01 3.60 2jx6A13 GLY 1 HA3 0.02 -0.09 0.09 -0.51 4.01 3.51 2jx6A13 LEU 2 H 0.05 0.09 0.03 -0.55 8.37 8.00 2jx6A13 LEU 2 HA 0.10 -0.05 0.34 -0.75 4.35 3.99 2jx6A13 LEU 2 HB2 0.06 -0.02 -0.32 -0.04 1.64 1.32 2jx6A13 LEU 2 HB3 0.09 0.14 0.20 -0.04 1.64 2.04 2jx6A13 LEU 2 HG 0.07 -0.05 0.05 -0.04 1.64 1.67 2jx6A13 LEU 2 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 2jx6A13 LEU 2 HD23 0.08 0.01 0.03 -0.04 0.89 0.96 2jx6A13 TRP 3 H 0.18 -0.00 -0.05 -0.55 7.97 7.55 2jx6A13 TRP 3 HA 0.00 -0.05 0.33 -0.75 4.62 4.14 2jx6A13 TRP 3 HB2 0.00 -0.09 -0.20 -0.04 3.23 2.90 2jx6A13 TRP 3 HB3 0.00 0.20 0.18 -0.04 3.23 3.57 2jx6A13 TRP 3 HD1 0.00 -0.03 0.02 -0.04 7.22 7.17 2jx6A13 TRP 3 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.13 2jx6A13 TRP 3 HE3 0.00 0.08 0.05 -0.04 7.59 7.68 2jx6A13 TRP 3 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 2jx6A13 TRP 3 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2jx6A13 TRP 3 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.11 2jx6A13 SER 4 H -0.19 0.09 0.01 -0.55 8.46 7.82 2jx6A13 SER 4 HA -0.14 0.18 0.76 -0.75 4.49 4.54 2jx6A13 SER 4 HB2 0.00 0.33 -0.42 -0.04 3.95 3.82 2jx6A13 SER 4 HB3 -0.06 -0.08 -0.12 -0.04 3.93 3.64 2jx6A13 LYS 5 H -0.13 0.14 0.16 -0.55 8.42 8.04 2jx6A13 LYS 5 HA -0.21 0.14 0.60 -0.75 4.32 4.10 2jx6A13 LYS 5 HB2 -0.09 -0.02 0.16 -0.04 1.87 1.88 2jx6A13 LYS 5 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 2jx6A13 LYS 5 HG2 -0.24 -0.00 -0.05 -0.04 1.46 1.13 2jx6A13 LYS 5 HG3 -0.11 0.04 0.03 -0.04 1.46 1.38 2jx6A13 LYS 5 HD2 -0.11 0.00 0.01 -0.04 1.69 1.55 2jx6A13 LYS 5 HD3 -0.20 -0.00 0.02 -0.04 1.68 1.46 2jx6A13 LYS 5 HE2 -0.19 0.02 -0.04 -0.04 2.99 2.75 2jx6A13 LYS 5 HE3 -0.13 0.02 -0.02 -0.04 2.99 2.81 2jx6A13 ILE 6 H -0.10 0.22 0.09 -0.55 8.25 7.91 2jx6A13 ILE 6 HA -0.05 0.12 0.73 -0.75 4.18 4.22 2jx6A13 ILE 6 HB -0.06 0.03 0.20 -0.04 1.89 2.02 2jx6A13 ILE 6 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.33 2jx6A13 ILE 6 HG13 -0.06 0.04 0.01 -0.04 1.21 1.16 2jx6A13 ILE 6 HG23 -0.04 -0.00 0.06 -0.04 0.93 0.91 2jx6A13 ILE 6 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 2jx6A13 LYS 7 H -0.05 0.19 -0.29 -0.55 8.42 7.72 2jx6A13 LYS 7 HA -0.03 0.26 0.86 -0.75 4.32 4.65 2jx6A13 LYS 7 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.74 2jx6A13 LYS 7 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.76 2jx6A13 LYS 7 HG2 -0.02 0.04 0.00 -0.04 1.46 1.43 2jx6A13 LYS 7 HG3 -0.03 0.06 0.07 -0.04 1.46 1.52 2jx6A13 LYS 7 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 2jx6A13 LYS 7 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 2jx6A13 LYS 7 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2jx6A13 LYS 7 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2jx6A13 ALA 8 H -0.03 0.08 0.15 -0.55 8.40 8.06 2jx6A13 ALA 8 HA -0.01 0.20 0.76 -0.75 4.34 4.53 2jx6A13 ALA 8 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 2jx6A13 ALA 9 H -0.03 0.03 0.02 -0.55 8.40 7.88 2jx6A13 ALA 9 HA -0.01 0.13 0.31 -0.75 4.34 4.01 2jx6A13 ALA 9 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 2jx6A13 GLY 10 H -0.02 0.08 -0.71 -0.55 8.43 7.23 2jx6A13 GLY 10 HA2 -0.01 0.09 0.47 -0.51 4.01 4.04 2jx6A13 GLY 10 HA3 -0.01 0.11 0.21 -0.51 4.01 3.81 2jx6A13 LYS 11 H -0.01 0.17 -0.11 -0.55 8.42 7.92 2jx6A13 LYS 11 HA -0.01 0.01 0.34 -0.75 4.32 3.91 2jx6A13 LYS 11 HB2 -0.01 -0.00 0.17 -0.04 1.87 1.99 2jx6A13 LYS 11 HB3 -0.01 0.12 0.13 -0.04 1.79 1.99 2jx6A13 LYS 11 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.36 2jx6A13 LYS 11 HG3 -0.01 -0.03 0.11 -0.04 1.46 1.50 2jx6A13 LYS 11 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2jx6A13 LYS 11 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 2jx6A13 LYS 11 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2jx6A13 LYS 11 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 2jx6A13 GLU 12 H -0.01 0.25 -0.75 -0.55 8.60 7.54 2jx6A13 GLU 12 HA -0.01 0.09 0.58 -0.75 4.29 4.21 2jx6A13 GLU 12 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 2jx6A13 GLU 12 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.95 2jx6A13 GLU 12 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.10 2jx6A13 GLU 12 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.17 2jx6A13 ALA 13 H -0.01 0.30 -0.15 -0.55 8.40 7.99 2jx6A13 ALA 13 HA -0.01 0.02 0.37 -0.75 4.34 3.97 2jx6A13 ALA 13 HB3 -0.01 0.02 0.20 -0.04 1.41 1.58 2jx6A13 ALA 14 H -0.01 0.29 -0.01 -0.55 8.40 8.13 2jx6A13 ALA 14 HA -0.00 -0.05 0.40 -0.75 4.34 3.93 2jx6A13 ALA 14 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 2jx6A13 LYS 15 H -0.00 0.15 -0.95 -0.55 8.42 7.06 2jx6A13 LYS 15 HA -0.00 -0.04 0.42 -0.75 4.32 3.94 2jx6A13 LYS 15 HB2 -0.00 0.11 0.25 -0.04 1.87 2.19 2jx6A13 LYS 15 HB3 -0.00 -0.03 0.29 -0.04 1.79 2.01 2jx6A13 LYS 15 HG2 -0.00 -0.09 0.02 -0.04 1.46 1.35 2jx6A13 LYS 15 HG3 -0.00 0.09 0.08 -0.04 1.46 1.59 2jx6A13 LYS 15 HD2 -0.00 0.00 0.06 -0.04 1.69 1.70 2jx6A13 LYS 15 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.61 2jx6A13 LYS 15 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2jx6A13 LYS 15 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2jx6A13 ALA 16 H -0.00 0.48 -0.01 -0.55 8.40 8.33 2jx6A13 ALA 16 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2jx6A13 ALA 16 HB3 -0.00 0.10 -0.02 -0.04 1.41 1.45 2jx6A13 ALA 17 H -0.00 0.38 0.10 -0.55 8.40 8.33 2jx6A13 ALA 17 HA -0.00 0.08 0.41 -0.75 4.34 4.07 2jx6A13 ALA 17 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 2jx6A13 ALA 18 H -0.00 0.23 0.07 -0.55 8.40 8.16 2jx6A13 ALA 18 HA -0.00 0.04 0.38 -0.75 4.34 4.00 2jx6A13 ALA 18 HB3 -0.00 0.07 0.13 -0.04 1.41 1.57 2jx6A13 LYS 19 H -0.00 0.08 -0.29 -0.55 8.42 7.65 2jx6A13 LYS 19 HA -0.00 0.06 0.45 -0.75 4.32 4.08 2jx6A13 LYS 19 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2jx6A13 LYS 19 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 2jx6A13 LYS 19 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.46 2jx6A13 LYS 19 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 2jx6A13 LYS 19 HD2 -0.00 -0.14 0.05 -0.04 1.69 1.56 2jx6A13 LYS 19 HD3 -0.00 0.09 -0.07 -0.04 1.68 1.65 2jx6A13 LYS 19 HE2 -0.00 0.03 -0.19 -0.04 2.99 2.80 2jx6A13 LYS 19 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 2jx6A13 ALA 20 H -0.00 0.54 0.11 -0.55 8.40 8.50 2jx6A13 ALA 20 HA -0.00 -0.03 0.38 -0.75 4.34 3.94 2jx6A13 ALA 20 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2jx6A13 ALA 21 H -0.00 0.80 -0.30 -0.55 8.40 8.36 2jx6A13 ALA 21 HA -0.00 0.00 0.45 -0.75 4.34 4.04 2jx6A13 ALA 21 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 2jx6A13 GLY 22 H -0.00 0.56 0.09 -0.55 8.43 8.53 2jx6A13 GLY 22 HA2 -0.00 -0.04 0.42 -0.51 4.01 3.88 2jx6A13 GLY 22 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 2jx6A13 LYS 23 H -0.00 0.71 -0.41 -0.55 8.42 8.17 2jx6A13 LYS 23 HA -0.00 -0.03 0.36 -0.75 4.32 3.89 2jx6A13 LYS 23 HB2 -0.00 0.21 0.05 -0.04 1.87 2.09 2jx6A13 LYS 23 HB3 -0.00 0.02 0.18 -0.04 1.79 1.94 2jx6A13 LYS 23 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 2jx6A13 LYS 23 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2jx6A13 LYS 23 HD2 -0.00 0.03 -0.28 -0.04 1.69 1.40 2jx6A13 LYS 23 HD3 -0.00 -0.07 -0.12 -0.04 1.68 1.45 2jx6A13 LYS 23 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2jx6A13 LYS 23 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2jx6A13 ALA 24 H -0.00 0.44 0.02 -0.55 8.40 8.32 2jx6A13 ALA 24 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 2jx6A13 ALA 24 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2jx6A13 ALA 25 H -0.00 0.29 -0.79 -0.55 8.40 7.35 2jx6A13 ALA 25 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 2jx6A13 ALA 25 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 2jx6A13 LEU 26 H -0.00 0.65 0.19 -0.55 8.37 8.66 2jx6A13 LEU 26 HA -0.00 -0.05 0.44 -0.75 4.35 3.99 2jx6A13 LEU 26 HB2 -0.00 0.13 0.14 -0.04 1.64 1.86 2jx6A13 LEU 26 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.62 2jx6A13 LEU 26 HG -0.00 -0.07 0.13 -0.04 1.64 1.65 2jx6A13 LEU 26 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2jx6A13 LEU 26 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 2jx6A13 ASN 27 H -0.00 0.52 -0.47 -0.55 8.53 8.03 2jx6A13 ASN 27 HA -0.00 -0.02 0.29 -0.75 4.76 4.27 2jx6A13 ASN 27 HB2 -0.00 0.07 0.02 -0.04 2.88 2.92 2jx6A13 ASN 27 HB3 -0.00 0.19 0.03 -0.04 2.79 2.98 2jx6A13 ASN 27 HD21 -0.00 0.04 -0.08 -0.04 7.03 6.95 2jx6A13 ASN 27 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 2jx6A13 ALA 28 H -0.00 0.50 -0.55 -0.55 8.40 7.81 2jx6A13 ALA 28 HA -0.00 0.07 0.51 -0.75 4.34 4.16 2jx6A13 ALA 28 HB3 -0.00 0.10 0.18 -0.04 1.41 1.65 2jx6A13 VAL 29 H -0.00 0.24 0.12 -0.55 8.24 8.04 2jx6A13 VAL 29 HA -0.00 0.04 0.42 -0.75 4.13 3.83 2jx6A13 VAL 29 HB -0.00 0.02 0.17 -0.04 2.12 2.27 2jx6A13 VAL 29 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 2jx6A13 VAL 29 HG23 -0.00 -0.00 0.09 -0.04 0.95 0.99 2jx6A13 SER 30 H -0.00 0.55 -0.11 -0.55 8.46 8.35 2jx6A13 SER 30 HA -0.00 -0.03 0.34 -0.75 4.49 4.04 2jx6A13 SER 30 HB2 -0.00 -0.07 0.02 -0.04 3.95 3.85 2jx6A13 SER 30 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2jx6A13 GLU 31 H -0.00 0.31 -0.75 -0.55 8.60 7.61 2jx6A13 GLU 31 HA -0.00 0.00 0.46 -0.75 4.29 4.00 2jx6A13 GLU 31 HB2 -0.00 0.20 0.21 -0.04 2.09 2.46 2jx6A13 GLU 31 HB3 -0.00 0.18 0.21 -0.04 1.99 2.34 2jx6A13 GLU 31 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 2jx6A13 GLU 31 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.30 2jx6A13 ALA 32 H -0.00 0.35 -0.12 -0.55 8.40 8.08 2jx6A13 ALA 32 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 2jx6A13 ALA 32 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 2jx6A13 VAL 33 H -0.00 0.29 -0.42 -0.55 8.24 7.56 2jx6A13 VAL 33 HA -0.00 -0.01 0.16 -0.75 4.13 3.52 2jx6A13 VAL 33 HB -0.00 0.25 0.05 -0.04 2.12 2.38 2jx6A13 VAL 33 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.93 2jx6A13 VAL 33 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.88