============================================================================= 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 -17.026 9.855 -0.154 -99.200 -91.000 TRP6 3 1.020 -18.305 11.512 -1.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx6A19 GLY 1 HA2 0.03 -0.03 0.20 -0.51 4.01 3.70 2jx6A19 GLY 1 HA3 0.05 -0.07 0.18 -0.51 4.01 3.66 2jx6A19 LEU 2 H 0.11 0.15 0.06 -0.55 8.37 8.15 2jx6A19 LEU 2 HA 0.06 0.18 0.74 -0.75 4.35 4.57 2jx6A19 LEU 2 HB2 0.01 -0.17 0.17 -0.04 1.64 1.61 2jx6A19 LEU 2 HB3 0.04 0.09 -0.18 -0.04 1.64 1.55 2jx6A19 LEU 2 HG 0.20 0.03 -0.07 -0.04 1.64 1.75 2jx6A19 LEU 2 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.97 2jx6A19 LEU 2 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 2jx6A19 TRP 3 H 0.05 0.13 0.12 -0.55 7.97 7.72 2jx6A19 TRP 3 HA 0.00 -0.03 0.34 -0.75 4.62 4.17 2jx6A19 TRP 3 HB2 0.00 -0.07 -0.42 -0.04 3.23 2.69 2jx6A19 TRP 3 HB3 0.00 0.13 0.22 -0.04 3.23 3.53 2jx6A19 TRP 3 HD1 0.00 -0.04 0.09 -0.04 7.22 7.23 2jx6A19 TRP 3 HE1 0.00 -0.01 0.03 -0.04 10.20 10.18 2jx6A19 TRP 3 HE3 0.00 -0.00 -0.04 -0.04 7.59 7.51 2jx6A19 TRP 3 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 2jx6A19 TRP 3 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.09 2jx6A19 TRP 3 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 2jx6A19 SER 4 H 0.12 0.02 -0.43 -0.55 8.46 7.62 2jx6A19 SER 4 HA 0.12 0.15 0.75 -0.75 4.49 4.75 2jx6A19 SER 4 HB2 0.09 0.15 -0.19 -0.04 3.95 3.96 2jx6A19 SER 4 HB3 0.08 -0.00 -0.10 -0.04 3.93 3.86 2jx6A19 LYS 5 H 0.08 0.10 -0.02 -0.55 8.42 8.03 2jx6A19 LYS 5 HA 0.03 0.25 0.70 -0.75 4.32 4.55 2jx6A19 LYS 5 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 2jx6A19 LYS 5 HB3 0.03 -0.21 0.07 -0.04 1.79 1.63 2jx6A19 LYS 5 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 2jx6A19 LYS 5 HG3 0.01 0.08 0.15 -0.04 1.46 1.66 2jx6A19 LYS 5 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2jx6A19 LYS 5 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 2jx6A19 LYS 5 HE2 -0.02 0.04 0.02 -0.04 2.99 2.98 2jx6A19 LYS 5 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 2jx6A19 ILE 6 H 0.02 0.20 0.14 -0.55 8.25 8.06 2jx6A19 ILE 6 HA 0.02 0.19 0.71 -0.75 4.18 4.35 2jx6A19 ILE 6 HB 0.01 0.02 0.07 -0.04 1.89 1.95 2jx6A19 ILE 6 HG12 0.01 0.05 -0.02 -0.04 1.49 1.49 2jx6A19 ILE 6 HG13 0.02 0.08 -0.27 -0.04 1.21 0.99 2jx6A19 ILE 6 HG23 0.01 0.01 0.08 -0.04 0.93 1.00 2jx6A19 ILE 6 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 2jx6A19 LYS 7 H 0.02 0.02 -0.20 -0.55 8.42 7.71 2jx6A19 LYS 7 HA 0.01 0.18 0.50 -0.75 4.32 4.25 2jx6A19 LYS 7 HB2 0.02 -0.11 0.17 -0.04 1.87 1.90 2jx6A19 LYS 7 HB3 0.01 0.11 0.04 -0.04 1.79 1.90 2jx6A19 LYS 7 HG2 0.01 -0.10 0.03 -0.04 1.46 1.36 2jx6A19 LYS 7 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 2jx6A19 LYS 7 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2jx6A19 LYS 7 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2jx6A19 LYS 7 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2jx6A19 LYS 7 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2jx6A19 ALA 8 H 0.03 0.09 0.02 -0.55 8.40 7.99 2jx6A19 ALA 8 HA 0.02 0.16 0.56 -0.75 4.34 4.33 2jx6A19 ALA 8 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 2jx6A19 ALA 9 H 0.03 0.01 -0.28 -0.55 8.40 7.62 2jx6A19 ALA 9 HA 0.02 0.11 0.29 -0.75 4.34 4.00 2jx6A19 ALA 9 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2jx6A19 GLY 10 H 0.02 0.20 -0.66 -0.55 8.43 7.45 2jx6A19 GLY 10 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 2jx6A19 GLY 10 HA3 0.01 0.15 0.28 -0.51 4.01 3.94 2jx6A19 LYS 11 H 0.01 0.22 -0.15 -0.55 8.42 7.95 2jx6A19 LYS 11 HA 0.01 0.00 0.34 -0.75 4.32 3.92 2jx6A19 LYS 11 HB2 0.01 -0.02 0.15 -0.04 1.87 1.98 2jx6A19 LYS 11 HB3 0.01 0.16 0.10 -0.04 1.79 2.02 2jx6A19 LYS 11 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 2jx6A19 LYS 11 HG3 0.01 -0.02 0.11 -0.04 1.46 1.51 2jx6A19 LYS 11 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2jx6A19 LYS 11 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2jx6A19 LYS 11 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 2jx6A19 LYS 11 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2jx6A19 GLU 12 H 0.01 0.21 -0.80 -0.55 8.60 7.48 2jx6A19 GLU 12 HA 0.01 0.12 0.70 -0.75 4.29 4.36 2jx6A19 GLU 12 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2jx6A19 GLU 12 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 2jx6A19 GLU 12 HG2 0.01 -0.07 -0.20 -0.04 2.34 2.04 2jx6A19 GLU 12 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.18 2jx6A19 ALA 13 H 0.01 0.32 -0.04 -0.55 8.40 8.15 2jx6A19 ALA 13 HA 0.01 0.01 0.36 -0.75 4.34 3.96 2jx6A19 ALA 13 HB3 0.01 0.03 0.19 -0.04 1.41 1.60 2jx6A19 ALA 14 H 0.01 0.25 0.04 -0.55 8.40 8.15 2jx6A19 ALA 14 HA 0.00 -0.03 0.39 -0.75 4.34 3.96 2jx6A19 ALA 14 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2jx6A19 LYS 15 H 0.00 0.13 -0.94 -0.55 8.42 7.06 2jx6A19 LYS 15 HA 0.00 -0.05 0.44 -0.75 4.32 3.96 2jx6A19 LYS 15 HB2 0.00 0.13 0.21 -0.04 1.87 2.18 2jx6A19 LYS 15 HB3 0.00 -0.05 0.28 -0.04 1.79 1.98 2jx6A19 LYS 15 HG2 0.00 -0.12 -0.00 -0.04 1.46 1.30 2jx6A19 LYS 15 HG3 0.00 0.16 0.13 -0.04 1.46 1.72 2jx6A19 LYS 15 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 2jx6A19 LYS 15 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2jx6A19 LYS 15 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2jx6A19 LYS 15 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2jx6A19 ALA 16 H 0.00 0.37 0.04 -0.55 8.40 8.26 2jx6A19 ALA 16 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2jx6A19 ALA 16 HB3 0.00 0.11 -0.01 -0.04 1.41 1.47 2jx6A19 ALA 17 H 0.00 0.36 0.11 -0.55 8.40 8.32 2jx6A19 ALA 17 HA 0.00 0.08 0.39 -0.75 4.34 4.05 2jx6A19 ALA 17 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2jx6A19 ALA 18 H 0.00 0.23 0.03 -0.55 8.40 8.11 2jx6A19 ALA 18 HA 0.00 0.05 0.38 -0.75 4.34 4.02 2jx6A19 ALA 18 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2jx6A19 LYS 19 H 0.00 0.07 -0.24 -0.55 8.42 7.70 2jx6A19 LYS 19 HA 0.00 0.05 0.44 -0.75 4.32 4.06 2jx6A19 LYS 19 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 2jx6A19 LYS 19 HB3 -0.00 0.02 0.02 -0.04 1.79 1.80 2jx6A19 LYS 19 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2jx6A19 LYS 19 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.34 2jx6A19 LYS 19 HD2 0.00 -0.15 0.01 -0.04 1.69 1.52 2jx6A19 LYS 19 HD3 0.00 0.09 -0.09 -0.04 1.68 1.64 2jx6A19 LYS 19 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2jx6A19 LYS 19 HE3 0.00 -0.06 -0.12 -0.04 2.99 2.77 2jx6A19 ALA 20 H -0.00 0.65 0.09 -0.55 8.40 8.59 2jx6A19 ALA 20 HA -0.00 -0.03 0.37 -0.75 4.34 3.92 2jx6A19 ALA 20 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 2jx6A19 ALA 21 H -0.00 0.68 -0.44 -0.55 8.40 8.10 2jx6A19 ALA 21 HA -0.00 -0.00 0.47 -0.75 4.34 4.06 2jx6A19 ALA 21 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2jx6A19 GLY 22 H 0.00 0.54 0.13 -0.55 8.43 8.56 2jx6A19 GLY 22 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 2jx6A19 GLY 22 HA3 -0.00 0.04 0.38 -0.51 4.01 3.92 2jx6A19 LYS 23 H -0.00 0.47 -0.69 -0.55 8.42 7.64 2jx6A19 LYS 23 HA -0.00 -0.03 0.35 -0.75 4.32 3.89 2jx6A19 LYS 23 HB2 -0.00 0.13 0.09 -0.04 1.87 2.05 2jx6A19 LYS 23 HB3 -0.00 0.03 0.20 -0.04 1.79 1.98 2jx6A19 LYS 23 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 2jx6A19 LYS 23 HG3 -0.00 -0.02 -0.00 -0.04 1.46 1.40 2jx6A19 LYS 23 HD2 -0.00 0.04 -0.35 -0.04 1.69 1.34 2jx6A19 LYS 23 HD3 -0.00 -0.06 -0.11 -0.04 1.68 1.46 2jx6A19 LYS 23 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2jx6A19 LYS 23 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2jx6A19 ALA 24 H -0.00 0.41 0.04 -0.55 8.40 8.30 2jx6A19 ALA 24 HA -0.00 -0.01 0.35 -0.75 4.34 3.93 2jx6A19 ALA 24 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2jx6A19 ALA 25 H -0.00 0.26 -0.81 -0.55 8.40 7.30 2jx6A19 ALA 25 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 2jx6A19 ALA 25 HB3 -0.00 -0.00 0.17 -0.04 1.41 1.54 2jx6A19 LEU 26 H -0.00 0.58 0.15 -0.55 8.37 8.55 2jx6A19 LEU 26 HA -0.00 -0.05 0.41 -0.75 4.35 3.95 2jx6A19 LEU 26 HB2 -0.00 0.15 0.15 -0.04 1.64 1.89 2jx6A19 LEU 26 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 2jx6A19 LEU 26 HG -0.00 -0.08 0.13 -0.04 1.64 1.65 2jx6A19 LEU 26 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2jx6A19 LEU 26 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.87 2jx6A19 ASN 27 H -0.00 0.38 -0.56 -0.55 8.53 7.80 2jx6A19 ASN 27 HA -0.00 -0.01 0.32 -0.75 4.76 4.32 2jx6A19 ASN 27 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 2jx6A19 ASN 27 HB3 -0.00 0.27 0.10 -0.04 2.79 3.13 2jx6A19 ASN 27 HD21 -0.00 0.05 -0.16 -0.04 7.03 6.88 2jx6A19 ASN 27 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 2jx6A19 ALA 28 H -0.00 0.59 -0.32 -0.55 8.40 8.13 2jx6A19 ALA 28 HA -0.00 0.07 0.56 -0.75 4.34 4.21 2jx6A19 ALA 28 HB3 -0.00 0.01 0.18 -0.04 1.41 1.56 2jx6A19 VAL 29 H -0.00 0.32 0.11 -0.55 8.24 8.12 2jx6A19 VAL 29 HA -0.00 0.04 0.42 -0.75 4.13 3.83 2jx6A19 VAL 29 HB -0.00 0.02 0.16 -0.04 2.12 2.26 2jx6A19 VAL 29 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.88 2jx6A19 VAL 29 HG23 -0.00 0.02 0.05 -0.04 0.95 0.99 2jx6A19 SER 30 H -0.00 0.61 -0.06 -0.55 8.46 8.46 2jx6A19 SER 30 HA -0.00 -0.02 0.35 -0.75 4.49 4.06 2jx6A19 SER 30 HB2 -0.00 -0.03 0.11 -0.04 3.95 4.00 2jx6A19 SER 30 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 2jx6A19 GLU 31 H -0.00 0.25 -0.78 -0.55 8.60 7.52 2jx6A19 GLU 31 HA -0.00 0.03 0.54 -0.75 4.29 4.11 2jx6A19 GLU 31 HB2 -0.00 0.26 0.20 -0.04 2.09 2.51 2jx6A19 GLU 31 HB3 -0.00 0.08 0.16 -0.04 1.99 2.19 2jx6A19 GLU 31 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 2jx6A19 GLU 31 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2jx6A19 ALA 32 H -0.00 0.40 -0.01 -0.55 8.40 8.25 2jx6A19 ALA 32 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2jx6A19 ALA 32 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 2jx6A19 VAL 33 H -0.00 0.33 -0.54 -0.55 8.24 7.48 2jx6A19 VAL 33 HA -0.00 -0.02 0.14 -0.75 4.13 3.49 2jx6A19 VAL 33 HB -0.00 0.21 0.02 -0.04 2.12 2.31 2jx6A19 VAL 33 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 2jx6A19 VAL 33 HG23 -0.00 -0.01 0.00 -0.04 0.95 0.91