============================================================================= 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 -5.046 8.464 6.639 -99.200 -91.000 TRP6 3 1.020 -6.638 6.703 6.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx6A5 GLY 1 HA2 0.05 -0.05 0.17 -0.51 4.01 3.67 2jx6A5 GLY 1 HA3 0.09 0.00 0.10 -0.51 4.01 3.68 2jx6A5 LEU 2 H 0.06 0.12 0.01 -0.55 8.37 8.01 2jx6A5 LEU 2 HA 0.01 0.10 0.57 -0.75 4.35 4.28 2jx6A5 LEU 2 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 2jx6A5 LEU 2 HB3 -0.05 0.00 0.24 -0.04 1.64 1.78 2jx6A5 LEU 2 HG -0.15 -0.03 0.01 -0.04 1.64 1.43 2jx6A5 LEU 2 HD13 -0.04 0.00 0.00 -0.04 0.93 0.85 2jx6A5 LEU 2 HD23 -0.09 0.00 0.04 -0.04 0.89 0.80 2jx6A5 TRP 3 H 0.18 0.50 -0.18 -0.55 7.97 7.91 2jx6A5 TRP 3 HA 0.00 0.02 0.49 -0.75 4.62 4.38 2jx6A5 TRP 3 HB2 0.00 -0.07 -0.62 -0.04 3.23 2.51 2jx6A5 TRP 3 HB3 0.00 0.01 0.07 -0.04 3.23 3.27 2jx6A5 TRP 3 HD1 0.00 -0.03 -0.05 -0.04 7.22 7.09 2jx6A5 TRP 3 HE1 0.00 -0.03 -0.00 -0.04 10.20 10.13 2jx6A5 TRP 3 HE3 0.00 -0.00 -0.31 -0.04 7.59 7.24 2jx6A5 TRP 3 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 2jx6A5 TRP 3 HZ3 0.00 0.24 -0.01 -0.04 7.13 7.33 2jx6A5 TRP 3 HH2 0.00 -0.04 -0.02 -0.04 7.19 7.09 2jx6A5 SER 4 H 0.26 0.00 0.10 -0.55 8.46 8.27 2jx6A5 SER 4 HA 0.20 0.22 0.80 -0.75 4.49 4.95 2jx6A5 SER 4 HB2 0.10 -0.07 0.03 -0.04 3.95 3.97 2jx6A5 SER 4 HB3 0.09 -0.02 -0.02 -0.04 3.93 3.93 2jx6A5 LYS 5 H 0.11 0.02 0.15 -0.55 8.42 8.15 2jx6A5 LYS 5 HA 0.09 0.03 0.44 -0.75 4.32 4.13 2jx6A5 LYS 5 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 2jx6A5 LYS 5 HB3 0.03 -0.16 -0.07 -0.04 1.79 1.54 2jx6A5 LYS 5 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 2jx6A5 LYS 5 HG3 0.03 0.04 0.04 -0.04 1.46 1.54 2jx6A5 LYS 5 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2jx6A5 LYS 5 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2jx6A5 LYS 5 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 2jx6A5 LYS 5 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 2jx6A5 ILE 6 H 0.09 0.04 0.23 -0.55 8.25 8.07 2jx6A5 ILE 6 HA 0.25 0.29 0.88 -0.75 4.18 4.85 2jx6A5 ILE 6 HB 0.07 -0.14 0.23 -0.04 1.89 2.01 2jx6A5 ILE 6 HG12 0.11 0.13 -0.06 -0.04 1.49 1.63 2jx6A5 ILE 6 HG13 0.04 0.02 0.00 -0.04 1.21 1.23 2jx6A5 ILE 6 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 2jx6A5 ILE 6 HD13 0.13 0.03 -0.21 -0.04 0.88 0.79 2jx6A5 LYS 7 H 0.06 0.14 0.21 -0.55 8.42 8.28 2jx6A5 LYS 7 HA 0.04 0.15 0.44 -0.75 4.32 4.20 2jx6A5 LYS 7 HB2 0.03 -0.00 0.21 -0.04 1.87 2.07 2jx6A5 LYS 7 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 2jx6A5 LYS 7 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 2jx6A5 LYS 7 HG3 0.02 0.03 0.12 -0.04 1.46 1.59 2jx6A5 LYS 7 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 2jx6A5 LYS 7 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 2jx6A5 LYS 7 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2jx6A5 LYS 7 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 2jx6A5 ALA 8 H 0.04 -0.03 -0.20 -0.55 8.40 7.66 2jx6A5 ALA 8 HA 0.01 0.19 0.59 -0.75 4.34 4.37 2jx6A5 ALA 8 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2jx6A5 ALA 9 H 0.05 -0.04 -0.60 -0.55 8.40 7.26 2jx6A5 ALA 9 HA -0.10 0.04 0.22 -0.75 4.34 3.75 2jx6A5 ALA 9 HB3 0.06 0.06 -0.05 -0.04 1.41 1.45 2jx6A5 GLY 10 H 0.03 0.23 -0.69 -0.55 8.43 7.45 2jx6A5 GLY 10 HA2 0.02 0.03 0.40 -0.51 4.01 3.96 2jx6A5 GLY 10 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 2jx6A5 LYS 11 H -0.00 0.23 -0.14 -0.55 8.42 7.96 2jx6A5 LYS 11 HA -0.01 0.02 0.31 -0.75 4.32 3.89 2jx6A5 LYS 11 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.97 2jx6A5 LYS 11 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.73 2jx6A5 LYS 11 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2jx6A5 LYS 11 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 2jx6A5 LYS 11 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2jx6A5 LYS 11 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2jx6A5 LYS 11 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jx6A5 LYS 11 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2jx6A5 GLU 12 H -0.04 0.19 -0.82 -0.55 8.60 7.38 2jx6A5 GLU 12 HA -0.05 0.14 0.55 -0.75 4.29 4.18 2jx6A5 GLU 12 HB2 -0.11 0.04 0.04 -0.04 2.09 2.02 2jx6A5 GLU 12 HB3 -0.13 -0.04 -0.02 -0.04 1.99 1.75 2jx6A5 GLU 12 HG2 -0.05 -0.02 -0.19 -0.04 2.34 2.04 2jx6A5 GLU 12 HG3 -0.08 -0.08 -0.07 -0.04 2.34 2.06 2jx6A5 ALA 13 H -0.04 0.36 -0.12 -0.55 8.40 8.05 2jx6A5 ALA 13 HA -0.05 -0.03 0.38 -0.75 4.34 3.89 2jx6A5 ALA 13 HB3 0.01 0.03 0.19 -0.04 1.41 1.59 2jx6A5 ALA 14 H -0.01 0.25 -0.05 -0.55 8.40 8.05 2jx6A5 ALA 14 HA -0.01 -0.01 0.51 -0.75 4.34 4.07 2jx6A5 ALA 14 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 2jx6A5 LYS 15 H -0.03 0.63 -0.40 -0.55 8.42 8.07 2jx6A5 LYS 15 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 2jx6A5 LYS 15 HB2 -0.02 0.08 -0.65 -0.04 1.87 1.24 2jx6A5 LYS 15 HB3 -0.03 0.02 0.15 -0.04 1.79 1.88 2jx6A5 LYS 15 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 2jx6A5 LYS 15 HG3 -0.02 -0.10 0.12 -0.04 1.46 1.42 2jx6A5 LYS 15 HD2 -0.01 -0.03 0.14 -0.04 1.69 1.75 2jx6A5 LYS 15 HD3 -0.01 0.08 0.04 -0.04 1.68 1.74 2jx6A5 LYS 15 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.92 2jx6A5 LYS 15 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 2jx6A5 ALA 16 H -0.03 -0.05 0.08 -0.55 8.40 7.86 2jx6A5 ALA 16 HA -0.03 0.09 0.51 -0.75 4.34 4.14 2jx6A5 ALA 16 HB3 -0.06 0.10 0.04 -0.04 1.41 1.45 2jx6A5 ALA 17 H -0.03 0.34 0.23 -0.55 8.40 8.39 2jx6A5 ALA 17 HA -0.02 0.10 0.41 -0.75 4.34 4.07 2jx6A5 ALA 17 HB3 -0.01 0.03 0.16 -0.04 1.41 1.55 2jx6A5 ALA 18 H -0.01 0.09 -0.05 -0.55 8.40 7.88 2jx6A5 ALA 18 HA -0.01 0.08 0.35 -0.75 4.34 4.01 2jx6A5 ALA 18 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 2jx6A5 LYS 19 H -0.01 0.03 -0.33 -0.55 8.42 7.55 2jx6A5 LYS 19 HA -0.01 0.07 0.45 -0.75 4.32 4.08 2jx6A5 LYS 19 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 2jx6A5 LYS 19 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 2jx6A5 LYS 19 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.45 2jx6A5 LYS 19 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.27 2jx6A5 LYS 19 HD2 -0.02 -0.27 -0.12 -0.04 1.69 1.24 2jx6A5 LYS 19 HD3 -0.02 0.10 -0.07 -0.04 1.68 1.65 2jx6A5 LYS 19 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2jx6A5 LYS 19 HE3 -0.02 -0.09 -0.21 -0.04 2.99 2.64 2jx6A5 ALA 20 H -0.02 0.55 0.11 -0.55 8.40 8.50 2jx6A5 ALA 20 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 2jx6A5 ALA 20 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2jx6A5 ALA 21 H -0.01 0.75 -0.37 -0.55 8.40 8.23 2jx6A5 ALA 21 HA -0.00 0.01 0.47 -0.75 4.34 4.06 2jx6A5 ALA 21 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 2jx6A5 GLY 22 H -0.01 0.55 0.11 -0.55 8.43 8.54 2jx6A5 GLY 22 HA2 -0.00 -0.04 0.40 -0.51 4.01 3.86 2jx6A5 GLY 22 HA3 -0.00 0.06 0.39 -0.51 4.01 3.94 2jx6A5 LYS 23 H -0.01 0.55 -0.57 -0.55 8.42 7.83 2jx6A5 LYS 23 HA -0.00 -0.02 0.37 -0.75 4.32 3.91 2jx6A5 LYS 23 HB2 -0.01 0.19 0.07 -0.04 1.87 2.08 2jx6A5 LYS 23 HB3 -0.01 0.02 0.19 -0.04 1.79 1.95 2jx6A5 LYS 23 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2jx6A5 LYS 23 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2jx6A5 LYS 23 HD2 -0.00 0.03 -0.30 -0.04 1.69 1.38 2jx6A5 LYS 23 HD3 -0.00 -0.05 -0.11 -0.04 1.68 1.48 2jx6A5 LYS 23 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jx6A5 LYS 23 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 2jx6A5 ALA 24 H -0.00 0.43 0.05 -0.55 8.40 8.33 2jx6A5 ALA 24 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 2jx6A5 ALA 24 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2jx6A5 ALA 25 H -0.00 0.31 -0.79 -0.55 8.40 7.38 2jx6A5 ALA 25 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 2jx6A5 ALA 25 HB3 -0.00 0.01 0.15 -0.04 1.41 1.54 2jx6A5 LEU 26 H -0.00 0.56 0.12 -0.55 8.37 8.50 2jx6A5 LEU 26 HA -0.00 -0.04 0.40 -0.75 4.35 3.95 2jx6A5 LEU 26 HB2 -0.00 0.13 0.15 -0.04 1.64 1.88 2jx6A5 LEU 26 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.62 2jx6A5 LEU 26 HG -0.00 -0.07 0.14 -0.04 1.64 1.66 2jx6A5 LEU 26 HD13 -0.00 0.02 0.08 -0.04 0.93 0.99 2jx6A5 LEU 26 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 2jx6A5 ASN 27 H -0.00 0.35 -0.49 -0.55 8.53 7.85 2jx6A5 ASN 27 HA -0.00 -0.01 0.35 -0.75 4.76 4.34 2jx6A5 ASN 27 HB2 -0.00 0.04 0.09 -0.04 2.88 2.96 2jx6A5 ASN 27 HB3 -0.00 0.11 0.04 -0.04 2.79 2.90 2jx6A5 ASN 27 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 2jx6A5 ASN 27 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.68 2jx6A5 ALA 28 H -0.00 0.54 -0.22 -0.55 8.40 8.17 2jx6A5 ALA 28 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2jx6A5 ALA 28 HB3 -0.00 0.01 0.19 -0.04 1.41 1.56 2jx6A5 VAL 29 H -0.00 0.35 0.04 -0.55 8.24 8.07 2jx6A5 VAL 29 HA -0.00 0.01 0.42 -0.75 4.13 3.80 2jx6A5 VAL 29 HB -0.00 0.09 0.15 -0.04 2.12 2.32 2jx6A5 VAL 29 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2jx6A5 VAL 29 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 2jx6A5 SER 30 H -0.00 0.58 -0.23 -0.55 8.46 8.26 2jx6A5 SER 30 HA -0.00 -0.05 0.35 -0.75 4.49 4.03 2jx6A5 SER 30 HB2 -0.00 0.05 0.10 -0.04 3.95 4.06 2jx6A5 SER 30 HB3 -0.00 0.14 0.08 -0.04 3.93 4.10 2jx6A5 GLU 31 H -0.00 0.41 -0.63 -0.55 8.60 7.83 2jx6A5 GLU 31 HA -0.00 0.02 0.53 -0.75 4.29 4.09 2jx6A5 GLU 31 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 2jx6A5 GLU 31 HB3 -0.00 0.17 0.18 -0.04 1.99 2.30 2jx6A5 GLU 31 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.30 2jx6A5 GLU 31 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 2jx6A5 ALA 32 H -0.00 0.32 -0.10 -0.55 8.40 8.08 2jx6A5 ALA 32 HA -0.00 0.05 0.54 -0.75 4.34 4.18 2jx6A5 ALA 32 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 2jx6A5 VAL 33 H -0.00 0.47 -0.03 -0.55 8.24 8.13 2jx6A5 VAL 33 HA -0.00 -0.00 0.17 -0.75 4.13 3.54 2jx6A5 VAL 33 HB -0.00 -0.05 0.05 -0.04 2.12 2.08 2jx6A5 VAL 33 HG13 -0.00 0.03 -0.00 -0.04 0.97 0.96 2jx6A5 VAL 33 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90