============================================================================= 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 -24.365 4.226 -1.580 -99.200 -91.000 TRP6 3 1.020 -26.654 4.922 -1.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx6A14 GLY 1 HA2 0.36 -0.07 0.10 -0.51 4.01 3.90 2jx6A14 GLY 1 HA3 0.13 -0.04 0.14 -0.51 4.01 3.73 2jx6A14 LEU 2 H 0.13 0.05 0.06 -0.55 8.37 8.06 2jx6A14 LEU 2 HA 0.07 -0.05 0.36 -0.75 4.35 3.98 2jx6A14 LEU 2 HB2 -0.00 -0.06 -0.15 -0.04 1.64 1.38 2jx6A14 LEU 2 HB3 -0.08 0.23 0.12 -0.04 1.64 1.87 2jx6A14 LEU 2 HG -0.03 0.03 0.06 -0.04 1.64 1.66 2jx6A14 LEU 2 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2jx6A14 LEU 2 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.82 2jx6A14 TRP 3 H 0.31 -0.03 -0.08 -0.55 7.97 7.62 2jx6A14 TRP 3 HA 0.00 0.25 0.63 -0.75 4.62 4.74 2jx6A14 TRP 3 HB2 0.00 -0.04 -0.03 -0.04 3.23 3.12 2jx6A14 TRP 3 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 2jx6A14 TRP 3 HD1 0.00 -0.14 0.11 -0.04 7.22 7.15 2jx6A14 TRP 3 HE1 0.00 -0.01 0.02 -0.04 10.20 10.17 2jx6A14 TRP 3 HE3 0.00 -0.13 -0.21 -0.04 7.59 7.21 2jx6A14 TRP 3 HZ2 0.00 -0.03 -0.00 -0.04 7.44 7.37 2jx6A14 TRP 3 HZ3 0.00 0.08 -0.02 -0.04 7.13 7.15 2jx6A14 TRP 3 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 2jx6A14 SER 4 H 0.48 0.17 0.10 -0.55 8.46 8.66 2jx6A14 SER 4 HA 0.08 0.06 0.59 -0.75 4.49 4.47 2jx6A14 SER 4 HB2 0.22 0.03 0.20 -0.04 3.95 4.36 2jx6A14 SER 4 HB3 0.10 -0.03 0.05 -0.04 3.93 4.01 2jx6A14 LYS 5 H 0.07 0.14 0.13 -0.55 8.42 8.20 2jx6A14 LYS 5 HA 0.05 0.26 0.92 -0.75 4.32 4.80 2jx6A14 LYS 5 HB2 0.05 -0.02 0.13 -0.04 1.87 2.00 2jx6A14 LYS 5 HB3 0.04 0.04 0.03 -0.04 1.79 1.86 2jx6A14 LYS 5 HG2 0.05 0.04 -0.05 -0.04 1.46 1.45 2jx6A14 LYS 5 HG3 0.10 0.03 -0.54 -0.04 1.46 1.00 2jx6A14 LYS 5 HD2 0.07 0.02 -0.05 -0.04 1.69 1.70 2jx6A14 LYS 5 HD3 0.06 0.03 -0.04 -0.04 1.68 1.68 2jx6A14 LYS 5 HE2 0.18 -0.01 -0.23 -0.04 2.99 2.89 2jx6A14 LYS 5 HE3 0.14 -0.09 -0.03 -0.04 2.99 2.98 2jx6A14 ILE 6 H 0.03 0.20 0.11 -0.55 8.25 8.04 2jx6A14 ILE 6 HA 0.02 0.17 0.81 -0.75 4.18 4.42 2jx6A14 ILE 6 HB 0.02 0.04 0.18 -0.04 1.89 2.10 2jx6A14 ILE 6 HG12 0.02 0.06 -0.05 -0.04 1.49 1.48 2jx6A14 ILE 6 HG13 0.02 -0.10 -0.11 -0.04 1.21 0.99 2jx6A14 ILE 6 HG23 0.01 0.00 0.12 -0.04 0.93 1.02 2jx6A14 ILE 6 HD13 0.01 0.02 0.02 -0.04 0.88 0.90 2jx6A14 LYS 7 H 0.03 0.17 -0.41 -0.55 8.42 7.65 2jx6A14 LYS 7 HA 0.01 0.26 0.84 -0.75 4.32 4.68 2jx6A14 LYS 7 HB2 0.03 -0.11 -0.01 -0.04 1.87 1.74 2jx6A14 LYS 7 HB3 0.03 0.06 -0.05 -0.04 1.79 1.78 2jx6A14 LYS 7 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 2jx6A14 LYS 7 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 2jx6A14 LYS 7 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2jx6A14 LYS 7 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2jx6A14 LYS 7 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2jx6A14 LYS 7 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2jx6A14 ALA 8 H 0.02 0.08 0.04 -0.55 8.40 8.00 2jx6A14 ALA 8 HA 0.01 0.18 0.63 -0.75 4.34 4.41 2jx6A14 ALA 8 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 2jx6A14 ALA 9 H 0.02 0.03 -0.12 -0.55 8.40 7.78 2jx6A14 ALA 9 HA 0.01 0.13 0.31 -0.75 4.34 4.04 2jx6A14 ALA 9 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2jx6A14 GLY 10 H 0.01 0.13 -0.46 -0.55 8.43 7.56 2jx6A14 GLY 10 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 2jx6A14 GLY 10 HA3 0.01 0.11 0.24 -0.51 4.01 3.86 2jx6A14 LYS 11 H 0.01 0.18 -0.23 -0.55 8.42 7.82 2jx6A14 LYS 11 HA 0.01 0.00 0.34 -0.75 4.32 3.91 2jx6A14 LYS 11 HB2 0.01 0.02 0.20 -0.04 1.87 2.05 2jx6A14 LYS 11 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 2jx6A14 LYS 11 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 2jx6A14 LYS 11 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2jx6A14 LYS 11 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 2jx6A14 LYS 11 HD3 0.01 0.10 0.12 -0.04 1.68 1.86 2jx6A14 LYS 11 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 2jx6A14 LYS 11 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2jx6A14 GLU 12 H 0.01 0.25 -0.74 -0.55 8.60 7.58 2jx6A14 GLU 12 HA 0.01 0.12 0.71 -0.75 4.29 4.36 2jx6A14 GLU 12 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 2jx6A14 GLU 12 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2jx6A14 GLU 12 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2jx6A14 GLU 12 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 2jx6A14 ALA 13 H 0.01 0.30 -0.06 -0.55 8.40 8.09 2jx6A14 ALA 13 HA 0.00 -0.00 0.34 -0.75 4.34 3.93 2jx6A14 ALA 13 HB3 0.00 0.02 0.18 -0.04 1.41 1.58 2jx6A14 ALA 14 H 0.00 0.23 0.01 -0.55 8.40 8.10 2jx6A14 ALA 14 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 2jx6A14 ALA 14 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2jx6A14 LYS 15 H 0.00 0.13 -0.84 -0.55 8.42 7.16 2jx6A14 LYS 15 HA 0.00 -0.05 0.58 -0.75 4.32 4.10 2jx6A14 LYS 15 HB2 0.00 0.27 0.20 -0.04 1.87 2.30 2jx6A14 LYS 15 HB3 0.00 -0.02 0.26 -0.04 1.79 1.99 2jx6A14 LYS 15 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2jx6A14 LYS 15 HG3 0.00 -0.07 0.03 -0.04 1.46 1.39 2jx6A14 LYS 15 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2jx6A14 LYS 15 HD3 0.00 -0.09 -0.12 -0.04 1.68 1.43 2jx6A14 LYS 15 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 2jx6A14 LYS 15 HE3 0.00 0.19 0.13 -0.04 2.99 3.27 2jx6A14 ALA 16 H 0.00 0.10 0.08 -0.55 8.40 8.04 2jx6A14 ALA 16 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2jx6A14 ALA 16 HB3 0.00 0.10 -0.03 -0.04 1.41 1.44 2jx6A14 ALA 17 H 0.00 0.37 0.11 -0.55 8.40 8.33 2jx6A14 ALA 17 HA 0.00 0.08 0.38 -0.75 4.34 4.04 2jx6A14 ALA 17 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2jx6A14 ALA 18 H 0.00 0.18 -0.00 -0.55 8.40 8.04 2jx6A14 ALA 18 HA 0.00 0.06 0.37 -0.75 4.34 4.01 2jx6A14 ALA 18 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2jx6A14 LYS 19 H 0.00 0.05 -0.37 -0.55 8.42 7.55 2jx6A14 LYS 19 HA 0.00 0.07 0.48 -0.75 4.32 4.12 2jx6A14 LYS 19 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 2jx6A14 LYS 19 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2jx6A14 LYS 19 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2jx6A14 LYS 19 HG3 0.00 -0.09 -0.04 -0.04 1.46 1.29 2jx6A14 LYS 19 HD2 0.00 -0.24 -0.05 -0.04 1.69 1.37 2jx6A14 LYS 19 HD3 0.00 0.10 -0.03 -0.04 1.68 1.71 2jx6A14 LYS 19 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2jx6A14 LYS 19 HE3 0.00 -0.14 -0.15 -0.04 2.99 2.66 2jx6A14 ALA 20 H 0.00 0.62 0.15 -0.55 8.40 8.63 2jx6A14 ALA 20 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 2jx6A14 ALA 20 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 2jx6A14 ALA 21 H 0.00 0.72 -0.41 -0.55 8.40 8.16 2jx6A14 ALA 21 HA 0.00 0.00 0.45 -0.75 4.34 4.04 2jx6A14 ALA 21 HB3 0.00 -0.01 0.07 -0.04 1.41 1.42 2jx6A14 GLY 22 H 0.00 0.51 0.07 -0.55 8.43 8.46 2jx6A14 GLY 22 HA2 0.00 -0.04 0.38 -0.51 4.01 3.85 2jx6A14 GLY 22 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 2jx6A14 LYS 23 H 0.00 0.43 -0.70 -0.55 8.42 7.60 2jx6A14 LYS 23 HA 0.00 -0.02 0.37 -0.75 4.32 3.91 2jx6A14 LYS 23 HB2 0.00 0.12 0.09 -0.04 1.87 2.04 2jx6A14 LYS 23 HB3 0.00 0.04 0.20 -0.04 1.79 1.98 2jx6A14 LYS 23 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2jx6A14 LYS 23 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 2jx6A14 LYS 23 HD2 0.00 0.04 -0.30 -0.04 1.69 1.39 2jx6A14 LYS 23 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.48 2jx6A14 LYS 23 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2jx6A14 LYS 23 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 2jx6A14 ALA 24 H 0.00 0.40 0.06 -0.55 8.40 8.32 2jx6A14 ALA 24 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 2jx6A14 ALA 24 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2jx6A14 ALA 25 H 0.00 0.27 -0.84 -0.55 8.40 7.29 2jx6A14 ALA 25 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 2jx6A14 ALA 25 HB3 0.00 -0.00 0.13 -0.04 1.41 1.49 2jx6A14 LEU 26 H 0.00 0.53 0.06 -0.55 8.37 8.41 2jx6A14 LEU 26 HA 0.00 -0.08 0.41 -0.75 4.35 3.93 2jx6A14 LEU 26 HB2 0.00 0.17 0.12 -0.04 1.64 1.89 2jx6A14 LEU 26 HB3 0.00 -0.07 0.11 -0.04 1.64 1.63 2jx6A14 LEU 26 HG 0.00 -0.07 0.14 -0.04 1.64 1.67 2jx6A14 LEU 26 HD13 0.00 0.05 0.12 -0.04 0.93 1.06 2jx6A14 LEU 26 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 2jx6A14 ASN 27 H 0.00 0.30 -0.88 -0.55 8.53 7.40 2jx6A14 ASN 27 HA 0.00 0.01 0.53 -0.75 4.76 4.55 2jx6A14 ASN 27 HB2 0.00 0.12 0.16 -0.04 2.88 3.12 2jx6A14 ASN 27 HB3 0.00 -0.04 0.25 -0.04 2.79 2.95 2jx6A14 ASN 27 HD21 0.00 0.19 -0.08 -0.04 7.03 7.10 2jx6A14 ASN 27 HD22 0.00 -0.05 -0.07 -0.04 7.74 7.58 2jx6A14 ALA 28 H 0.00 0.21 -0.46 -0.55 8.40 7.60 2jx6A14 ALA 28 HA 0.00 0.12 0.66 -0.75 4.34 4.37 2jx6A14 ALA 28 HB3 0.00 0.11 0.01 -0.04 1.41 1.50 2jx6A14 VAL 29 H 0.00 0.34 0.17 -0.55 8.24 8.20 2jx6A14 VAL 29 HA 0.00 0.08 0.45 -0.75 4.13 3.91 2jx6A14 VAL 29 HB 0.00 0.01 0.18 -0.04 2.12 2.27 2jx6A14 VAL 29 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2jx6A14 VAL 29 HG23 0.00 0.04 0.07 -0.04 0.95 1.03 2jx6A14 SER 30 H 0.00 0.21 -0.02 -0.55 8.46 8.11 2jx6A14 SER 30 HA 0.00 0.03 0.36 -0.75 4.49 4.12 2jx6A14 SER 30 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 2jx6A14 SER 30 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 2jx6A14 GLU 31 H 0.00 0.11 -0.68 -0.55 8.60 7.48 2jx6A14 GLU 31 HA 0.00 0.04 0.38 -0.75 4.29 3.96 2jx6A14 GLU 31 HB2 0.00 -0.07 -0.01 -0.04 2.09 1.97 2jx6A14 GLU 31 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 2jx6A14 GLU 31 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 2jx6A14 GLU 31 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2jx6A14 ALA 32 H 0.00 0.29 -0.20 -0.55 8.40 7.94 2jx6A14 ALA 32 HA 0.00 0.04 0.50 -0.75 4.34 4.13 2jx6A14 ALA 32 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 2jx6A14 VAL 33 H 0.00 0.40 -0.01 -0.55 8.24 8.08 2jx6A14 VAL 33 HA 0.00 0.01 0.18 -0.75 4.13 3.56 2jx6A14 VAL 33 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 2jx6A14 VAL 33 HG13 0.00 -0.03 0.01 -0.04 0.97 0.90 2jx6A14 VAL 33 HG23 0.00 0.02 0.00 -0.04 0.95 0.94