============================================================================= 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 16 1.040 11.074 -7.606 9.161 -99.200 -91.000 TRP6 16 1.020 12.757 -5.982 9.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pi7A5 ALA 7 HA -0.00 0.07 0.18 -0.75 4.34 3.84 1pi7A5 ALA 7 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1pi7A5 ILE 8 H -0.00 0.19 0.12 -0.55 8.25 8.01 1pi7A5 ILE 8 HA -0.00 0.10 0.40 -0.75 4.18 3.92 1pi7A5 ILE 8 HB -0.00 -0.03 0.13 -0.04 1.89 1.94 1pi7A5 ILE 8 HG12 -0.00 0.04 0.07 -0.04 1.49 1.56 1pi7A5 ILE 8 HG13 -0.00 -0.03 0.12 -0.04 1.21 1.25 1pi7A5 ILE 8 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1pi7A5 ILE 8 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 1pi7A5 VAL 9 H -0.00 0.09 -0.20 -0.55 8.24 7.57 1pi7A5 VAL 9 HA -0.00 0.10 0.42 -0.75 4.13 3.89 1pi7A5 VAL 9 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 1pi7A5 VAL 9 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1pi7A5 VAL 9 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1pi7A5 ALA 10 H -0.00 0.12 -0.25 -0.55 8.40 7.72 1pi7A5 ALA 10 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1pi7A5 ALA 10 HB3 -0.00 0.08 0.10 -0.04 1.41 1.55 1pi7A5 LEU 11 H -0.00 0.61 -0.16 -0.55 8.37 8.28 1pi7A5 LEU 11 HA -0.01 0.01 0.42 -0.75 4.35 4.02 1pi7A5 LEU 11 HB2 -0.01 0.13 0.17 -0.04 1.64 1.89 1pi7A5 LEU 11 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1pi7A5 LEU 11 HG -0.01 0.16 0.01 -0.04 1.64 1.76 1pi7A5 LEU 11 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1pi7A5 LEU 11 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1pi7A5 VAL 12 H -0.00 0.53 -0.12 -0.55 8.24 8.10 1pi7A5 VAL 12 HA -0.00 0.00 0.38 -0.75 4.13 3.76 1pi7A5 VAL 12 HB 0.00 0.12 0.21 -0.04 2.12 2.40 1pi7A5 VAL 12 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.81 1pi7A5 VAL 12 HG23 -0.00 0.06 0.07 -0.04 0.95 1.05 1pi7A5 VAL 13 H 0.00 0.62 -0.15 -0.55 8.24 8.16 1pi7A5 VAL 13 HA 0.01 0.02 0.40 -0.75 4.13 3.81 1pi7A5 VAL 13 HB 0.00 0.11 0.21 -0.04 2.12 2.41 1pi7A5 VAL 13 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 1pi7A5 VAL 13 HG23 0.00 0.06 0.03 -0.04 0.95 1.00 1pi7A5 ALA 14 H 0.00 0.67 0.01 -0.55 8.40 8.54 1pi7A5 ALA 14 HA 0.01 0.04 0.51 -0.75 4.34 4.14 1pi7A5 ALA 14 HB3 -0.00 0.00 0.12 -0.04 1.41 1.50 1pi7A5 ILE 15 H -0.00 0.99 0.15 -0.55 8.25 8.83 1pi7A5 ILE 15 HA -0.02 -0.04 0.42 -0.75 4.18 3.79 1pi7A5 ILE 15 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1pi7A5 ILE 15 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 1pi7A5 ILE 15 HG13 -0.01 0.06 0.20 -0.04 1.21 1.42 1pi7A5 ILE 15 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1pi7A5 ILE 15 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.61 1pi7A5 ILE 16 H 0.01 0.67 -0.25 -0.55 8.25 8.13 1pi7A5 ILE 16 HA 0.02 -0.01 0.49 -0.75 4.18 3.92 1pi7A5 ILE 16 HB 0.01 0.15 0.19 -0.04 1.89 2.20 1pi7A5 ILE 16 HG12 0.01 -0.09 0.05 -0.04 1.49 1.42 1pi7A5 ILE 16 HG13 0.01 0.02 0.18 -0.04 1.21 1.38 1pi7A5 ILE 16 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.80 1pi7A5 ILE 16 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.72 1pi7A5 ILE 17 H 0.02 0.41 -0.26 -0.55 8.25 7.86 1pi7A5 ILE 17 HA 0.03 0.01 0.49 -0.75 4.18 3.95 1pi7A5 ILE 17 HB 0.02 0.03 0.31 -0.04 1.89 2.21 1pi7A5 ILE 17 HG12 0.02 -0.11 0.07 -0.04 1.49 1.43 1pi7A5 ILE 17 HG13 0.01 0.58 0.29 -0.04 1.21 2.06 1pi7A5 ILE 17 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.80 1pi7A5 ILE 17 HD13 0.01 -0.08 -0.13 -0.04 0.88 0.64 1pi7A5 ALA 18 H 0.03 0.94 0.05 -0.55 8.40 8.86 1pi7A5 ALA 18 HA 0.07 0.02 0.48 -0.75 4.34 4.16 1pi7A5 ALA 18 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1pi7A5 ILE 19 H 0.03 0.59 0.00 -0.55 8.25 8.33 1pi7A5 ILE 19 HA 0.11 0.00 0.36 -0.75 4.18 3.90 1pi7A5 ILE 19 HB 0.04 0.05 0.19 -0.04 1.89 2.13 1pi7A5 ILE 19 HG12 -0.05 -0.07 0.06 -0.04 1.49 1.39 1pi7A5 ILE 19 HG13 -0.02 0.11 0.21 -0.04 1.21 1.47 1pi7A5 ILE 19 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.82 1pi7A5 ILE 19 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1pi7A5 VAL 20 H 0.07 0.47 -0.33 -0.55 8.24 7.90 1pi7A5 VAL 20 HA 0.08 0.00 0.42 -0.75 4.13 3.87 1pi7A5 VAL 20 HB 0.05 0.10 0.22 -0.04 2.12 2.44 1pi7A5 VAL 20 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 1pi7A5 VAL 20 HG23 0.04 -0.00 0.11 -0.04 0.95 1.05 1pi7A5 VAL 21 H 0.09 0.53 -0.18 -0.55 8.24 8.13 1pi7A5 VAL 21 HA 0.04 -0.01 0.50 -0.75 4.13 3.90 1pi7A5 VAL 21 HB 0.10 0.01 0.30 -0.04 2.12 2.50 1pi7A5 VAL 21 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.85 1pi7A5 VAL 21 HG23 0.04 0.06 0.12 -0.04 0.95 1.13 1pi7A5 TRP 22 H 0.26 1.03 0.16 -0.55 7.97 8.87 1pi7A5 TRP 22 HA 0.00 0.09 0.36 -0.75 4.62 4.31 1pi7A5 TRP 22 HB2 0.00 -0.08 0.07 -0.04 3.23 3.18 1pi7A5 TRP 22 HB3 0.00 0.04 0.04 -0.04 3.23 3.27 1pi7A5 TRP 22 HD1 0.00 -0.03 0.02 -0.04 7.22 7.17 1pi7A5 TRP 22 HE1 0.00 -0.05 -0.00 -0.04 10.20 10.11 1pi7A5 TRP 22 HE3 0.00 0.12 -0.22 -0.04 7.59 7.45 1pi7A5 TRP 22 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.34 1pi7A5 TRP 22 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 1pi7A5 TRP 22 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.09 1pi7A5 SER 23 H 0.24 0.33 -0.66 -0.55 8.46 7.82 1pi7A5 SER 23 HA -0.11 -0.04 0.43 -0.75 4.49 4.02 1pi7A5 SER 23 HB2 0.21 0.05 0.13 -0.04 3.95 4.30 1pi7A5 SER 23 HB3 0.08 0.17 0.17 -0.04 3.93 4.31 1pi7A5 ILE 24 H 0.00 0.41 -0.11 -0.55 8.25 8.01 1pi7A5 ILE 24 HA -0.05 -0.07 0.41 -0.75 4.18 3.71 1pi7A5 ILE 24 HB -0.02 0.20 0.23 -0.04 1.89 2.26 1pi7A5 ILE 24 HG12 -0.01 -0.11 0.08 -0.04 1.49 1.41 1pi7A5 ILE 24 HG13 0.01 0.44 0.23 -0.04 1.21 1.86 1pi7A5 ILE 24 HG23 -0.03 -0.05 -0.11 -0.04 0.93 0.70 1pi7A5 ILE 24 HD13 0.01 -0.06 0.00 -0.04 0.88 0.79 1pi7A5 VAL 25 H -0.13 0.60 -0.31 -0.55 8.24 7.85 1pi7A5 VAL 25 HA -0.21 0.11 0.16 -0.75 4.13 3.43 1pi7A5 VAL 25 HB -0.07 -0.07 -0.15 -0.04 2.12 1.79 1pi7A5 VAL 25 HG13 -0.09 -0.03 0.04 -0.04 0.97 0.86 1pi7A5 VAL 25 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.74