============================================================================= 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 -24.550 -2.000 3.082 -99.200 -91.000 TRP6 3 1.020 -26.833 -1.294 2.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx6A1 GLY 1 HA2 -0.05 -0.02 0.21 -0.51 4.01 3.64 2jx6A1 GLY 1 HA3 -0.07 -0.05 0.20 -0.51 4.01 3.57 2jx6A1 LEU 2 H -0.11 0.23 0.12 -0.55 8.37 8.06 2jx6A1 LEU 2 HA 0.02 0.10 0.54 -0.75 4.35 4.26 2jx6A1 LEU 2 HB2 -0.00 0.09 -0.52 -0.04 1.64 1.17 2jx6A1 LEU 2 HB3 0.02 -0.11 -0.03 -0.04 1.64 1.47 2jx6A1 LEU 2 HG 0.07 -0.07 0.12 -0.04 1.64 1.72 2jx6A1 LEU 2 HD13 0.03 0.03 0.07 -0.04 0.93 1.02 2jx6A1 LEU 2 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 2jx6A1 TRP 3 H 0.23 0.21 0.11 -0.55 7.97 7.97 2jx6A1 TRP 3 HA 0.00 0.16 0.72 -0.75 4.62 4.74 2jx6A1 TRP 3 HB2 0.00 -0.02 0.13 -0.04 3.23 3.30 2jx6A1 TRP 3 HB3 0.00 0.06 0.19 -0.04 3.23 3.44 2jx6A1 TRP 3 HD1 0.00 -0.02 0.07 -0.04 7.22 7.23 2jx6A1 TRP 3 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 2jx6A1 TRP 3 HE3 0.00 0.00 -0.00 -0.04 7.59 7.55 2jx6A1 TRP 3 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 2jx6A1 TRP 3 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.09 2jx6A1 TRP 3 HH2 0.00 0.00 -0.00 -0.04 7.19 7.14 2jx6A1 SER 4 H 0.12 0.06 -0.56 -0.55 8.46 7.53 2jx6A1 SER 4 HA 0.07 0.01 0.26 -0.75 4.49 4.07 2jx6A1 SER 4 HB2 0.14 0.26 -0.35 -0.04 3.95 3.96 2jx6A1 SER 4 HB3 0.07 -0.25 0.09 -0.04 3.93 3.80 2jx6A1 LYS 5 H 0.05 -0.05 0.10 -0.55 8.42 7.96 2jx6A1 LYS 5 HA 0.03 0.21 0.60 -0.75 4.32 4.41 2jx6A1 LYS 5 HB2 0.04 -0.00 -0.49 -0.04 1.87 1.37 2jx6A1 LYS 5 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 2jx6A1 LYS 5 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2jx6A1 LYS 5 HG3 0.03 0.12 0.10 -0.04 1.46 1.68 2jx6A1 LYS 5 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 2jx6A1 LYS 5 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2jx6A1 LYS 5 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2jx6A1 LYS 5 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 2jx6A1 ILE 6 H 0.03 0.13 0.10 -0.55 8.25 7.95 2jx6A1 ILE 6 HA 0.01 0.21 0.93 -0.75 4.18 4.57 2jx6A1 ILE 6 HB 0.01 0.03 0.22 -0.04 1.89 2.12 2jx6A1 ILE 6 HG12 0.01 0.06 -0.03 -0.04 1.49 1.49 2jx6A1 ILE 6 HG13 0.01 -0.06 -0.47 -0.04 1.21 0.65 2jx6A1 ILE 6 HG23 0.01 -0.02 0.08 -0.04 0.93 0.96 2jx6A1 ILE 6 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 2jx6A1 LYS 7 H 0.02 0.23 -0.12 -0.55 8.42 7.99 2jx6A1 LYS 7 HA 0.02 0.24 0.90 -0.75 4.32 4.72 2jx6A1 LYS 7 HB2 0.04 -0.07 -0.01 -0.04 1.87 1.79 2jx6A1 LYS 7 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 2jx6A1 LYS 7 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 2jx6A1 LYS 7 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 2jx6A1 LYS 7 HD2 0.02 0.00 0.10 -0.04 1.69 1.77 2jx6A1 LYS 7 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 2jx6A1 LYS 7 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 2jx6A1 LYS 7 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2jx6A1 ALA 8 H 0.01 0.13 0.12 -0.55 8.40 8.12 2jx6A1 ALA 8 HA 0.01 0.14 0.38 -0.75 4.34 4.11 2jx6A1 ALA 8 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 2jx6A1 ALA 9 H 0.01 -0.04 -0.36 -0.55 8.40 7.46 2jx6A1 ALA 9 HA 0.00 0.18 0.42 -0.75 4.34 4.19 2jx6A1 ALA 9 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2jx6A1 GLY 10 H 0.01 0.10 -0.26 -0.55 8.43 7.73 2jx6A1 GLY 10 HA2 0.00 0.05 0.44 -0.51 4.01 3.99 2jx6A1 GLY 10 HA3 0.01 0.13 0.32 -0.51 4.01 3.96 2jx6A1 LYS 11 H 0.01 0.54 -0.10 -0.55 8.42 8.31 2jx6A1 LYS 11 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 2jx6A1 LYS 11 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2jx6A1 LYS 11 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 2jx6A1 LYS 11 HG2 0.01 0.04 -0.06 -0.04 1.46 1.40 2jx6A1 LYS 11 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 2jx6A1 LYS 11 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2jx6A1 LYS 11 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2jx6A1 LYS 11 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 2jx6A1 LYS 11 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jx6A1 GLU 12 H 0.00 0.12 -0.97 -0.55 8.60 7.21 2jx6A1 GLU 12 HA 0.00 0.12 0.67 -0.75 4.29 4.33 2jx6A1 GLU 12 HB2 0.00 0.16 0.22 -0.04 2.09 2.44 2jx6A1 GLU 12 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 2jx6A1 GLU 12 HG2 0.00 -0.09 -0.10 -0.04 2.34 2.12 2jx6A1 GLU 12 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2jx6A1 ALA 13 H 0.00 0.32 -0.01 -0.55 8.40 8.17 2jx6A1 ALA 13 HA 0.00 0.02 0.37 -0.75 4.34 3.97 2jx6A1 ALA 13 HB3 0.00 0.01 0.18 -0.04 1.41 1.57 2jx6A1 ALA 14 H 0.00 0.27 0.06 -0.55 8.40 8.19 2jx6A1 ALA 14 HA 0.00 -0.04 0.39 -0.75 4.34 3.93 2jx6A1 ALA 14 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2jx6A1 LYS 15 H 0.00 0.20 -0.66 -0.55 8.42 7.41 2jx6A1 LYS 15 HA 0.00 -0.05 0.40 -0.75 4.32 3.92 2jx6A1 LYS 15 HB2 0.00 0.17 0.18 -0.04 1.87 2.18 2jx6A1 LYS 15 HB3 0.00 0.05 0.29 -0.04 1.79 2.09 2jx6A1 LYS 15 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 2jx6A1 LYS 15 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 2jx6A1 LYS 15 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 2jx6A1 LYS 15 HD3 0.00 0.02 0.04 -0.04 1.68 1.71 2jx6A1 LYS 15 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2jx6A1 LYS 15 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 2jx6A1 ALA 16 H 0.00 0.47 0.12 -0.55 8.40 8.45 2jx6A1 ALA 16 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2jx6A1 ALA 16 HB3 0.00 0.11 -0.03 -0.04 1.41 1.45 2jx6A1 ALA 17 H 0.00 0.42 0.13 -0.55 8.40 8.41 2jx6A1 ALA 17 HA 0.00 0.06 0.39 -0.75 4.34 4.04 2jx6A1 ALA 17 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2jx6A1 ALA 18 H 0.00 0.24 0.04 -0.55 8.40 8.13 2jx6A1 ALA 18 HA 0.00 0.04 0.37 -0.75 4.34 4.00 2jx6A1 ALA 18 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 2jx6A1 LYS 19 H 0.00 0.09 -0.31 -0.55 8.42 7.64 2jx6A1 LYS 19 HA 0.00 0.06 0.48 -0.75 4.32 4.11 2jx6A1 LYS 19 HB2 0.00 0.06 0.15 -0.04 1.87 2.03 2jx6A1 LYS 19 HB3 0.00 0.02 0.04 -0.04 1.79 1.80 2jx6A1 LYS 19 HG2 0.00 0.04 -0.01 -0.04 1.46 1.46 2jx6A1 LYS 19 HG3 0.00 -0.09 -0.02 -0.04 1.46 1.31 2jx6A1 LYS 19 HD2 0.00 -0.16 -0.01 -0.04 1.69 1.48 2jx6A1 LYS 19 HD3 0.00 0.10 -0.01 -0.04 1.68 1.73 2jx6A1 LYS 19 HE2 0.00 0.14 -0.39 -0.04 2.99 2.71 2jx6A1 LYS 19 HE3 0.00 0.02 -0.07 -0.04 2.99 2.91 2jx6A1 ALA 20 H 0.00 0.64 0.14 -0.55 8.40 8.63 2jx6A1 ALA 20 HA 0.00 -0.03 0.38 -0.75 4.34 3.93 2jx6A1 ALA 20 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2jx6A1 ALA 21 H 0.00 0.66 -0.52 -0.55 8.40 7.99 2jx6A1 ALA 21 HA 0.00 0.00 0.45 -0.75 4.34 4.04 2jx6A1 ALA 21 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2jx6A1 GLY 22 H 0.00 0.49 0.11 -0.55 8.43 8.49 2jx6A1 GLY 22 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 2jx6A1 GLY 22 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 2jx6A1 LYS 23 H 0.00 0.44 -0.65 -0.55 8.42 7.66 2jx6A1 LYS 23 HA 0.00 -0.01 0.36 -0.75 4.32 3.91 2jx6A1 LYS 23 HB2 0.00 0.12 0.09 -0.04 1.87 2.04 2jx6A1 LYS 23 HB3 0.00 0.03 0.19 -0.04 1.79 1.98 2jx6A1 LYS 23 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 2jx6A1 LYS 23 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 2jx6A1 LYS 23 HD2 0.00 0.04 -0.34 -0.04 1.69 1.35 2jx6A1 LYS 23 HD3 0.00 -0.06 -0.10 -0.04 1.68 1.48 2jx6A1 LYS 23 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2jx6A1 LYS 23 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jx6A1 ALA 24 H 0.00 0.41 0.04 -0.55 8.40 8.31 2jx6A1 ALA 24 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 2jx6A1 ALA 24 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 2jx6A1 ALA 25 H 0.00 0.26 -0.83 -0.55 8.40 7.28 2jx6A1 ALA 25 HA 0.00 -0.01 0.40 -0.75 4.34 3.97 2jx6A1 ALA 25 HB3 0.00 0.02 0.16 -0.04 1.41 1.56 2jx6A1 LEU 26 H 0.00 0.58 0.13 -0.55 8.37 8.54 2jx6A1 LEU 26 HA 0.00 -0.03 0.41 -0.75 4.35 3.97 2jx6A1 LEU 26 HB2 0.00 0.11 0.19 -0.04 1.64 1.90 2jx6A1 LEU 26 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 2jx6A1 LEU 26 HG 0.00 -0.07 0.14 -0.04 1.64 1.66 2jx6A1 LEU 26 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 2jx6A1 LEU 26 HD23 0.00 -0.02 0.03 -0.04 0.89 0.87 2jx6A1 ASN 27 H 0.00 0.43 -0.26 -0.55 8.53 8.15 2jx6A1 ASN 27 HA 0.00 0.00 0.32 -0.75 4.76 4.33 2jx6A1 ASN 27 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 2jx6A1 ASN 27 HB3 0.00 0.11 0.05 -0.04 2.79 2.91 2jx6A1 ASN 27 HD21 0.00 0.04 -0.16 -0.04 7.03 6.87 2jx6A1 ASN 27 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2jx6A1 ALA 28 H 0.00 0.44 -0.46 -0.55 8.40 7.83 2jx6A1 ALA 28 HA 0.00 0.02 0.46 -0.75 4.34 4.07 2jx6A1 ALA 28 HB3 0.00 0.03 0.22 -0.04 1.41 1.63 2jx6A1 VAL 29 H 0.00 0.42 0.13 -0.55 8.24 8.24 2jx6A1 VAL 29 HA 0.00 0.02 0.43 -0.75 4.13 3.82 2jx6A1 VAL 29 HB 0.00 0.05 0.16 -0.04 2.12 2.29 2jx6A1 VAL 29 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2jx6A1 VAL 29 HG23 0.00 -0.01 0.08 -0.04 0.95 0.97 2jx6A1 SER 30 H 0.00 0.59 -0.13 -0.55 8.46 8.38 2jx6A1 SER 30 HA 0.00 -0.04 0.36 -0.75 4.49 4.05 2jx6A1 SER 30 HB2 0.00 0.10 0.07 -0.04 3.95 4.08 2jx6A1 SER 30 HB3 0.00 -0.08 0.03 -0.04 3.93 3.85 2jx6A1 GLU 31 H 0.00 0.35 -0.80 -0.55 8.60 7.60 2jx6A1 GLU 31 HA 0.00 0.03 0.60 -0.75 4.29 4.17 2jx6A1 GLU 31 HB2 0.00 0.15 0.18 -0.04 2.09 2.39 2jx6A1 GLU 31 HB3 0.00 0.17 0.21 -0.04 1.99 2.32 2jx6A1 GLU 31 HG2 0.00 -0.03 0.07 -0.04 2.34 2.35 2jx6A1 GLU 31 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 2jx6A1 ALA 32 H 0.00 0.35 -0.04 -0.55 8.40 8.16 2jx6A1 ALA 32 HA 0.00 0.05 0.56 -0.75 4.34 4.20 2jx6A1 ALA 32 HB3 0.00 -0.01 0.11 -0.04 1.41 1.48 2jx6A1 VAL 33 H 0.00 0.40 -0.19 -0.55 8.24 7.90 2jx6A1 VAL 33 HA 0.00 -0.00 0.16 -0.75 4.13 3.53 2jx6A1 VAL 33 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 2jx6A1 VAL 33 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2jx6A1 VAL 33 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91