============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 7 1.000 -4.220 -0.382 6.273 -99.200 -91.000 PHE 8 1.000 -2.734 -2.317 -3.835 -99.200 -91.000 PHE 11 1.000 0.743 -4.230 3.159 -99.200 -91.000 PHE 15 1.000 7.719 -5.991 -3.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA17 SER 1 HA 0.02 -0.01 0.14 -0.75 4.49 3.88 2i2hA17 SER 1 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 2i2hA17 SER 1 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 2i2hA17 GLY 2 H 0.02 0.26 0.12 -0.55 8.43 8.29 2i2hA17 GLY 2 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2i2hA17 GLY 2 HA3 0.02 0.08 0.88 -0.51 4.01 4.48 2i2hA17 THR 3 H -0.00 -0.01 0.18 -0.55 8.28 7.90 2i2hA17 THR 3 HA -0.01 0.28 0.89 -0.75 4.39 4.79 2i2hA17 THR 3 HB -0.23 0.07 0.04 -0.04 4.32 4.16 2i2hA17 THR 3 HG23 -0.04 0.07 -0.22 -0.04 1.22 0.99 2i2hA17 LEU 4 H -0.03 0.06 0.19 -0.55 8.37 8.05 2i2hA17 LEU 4 HA 0.03 0.14 0.44 -0.75 4.35 4.21 2i2hA17 LEU 4 HB2 0.01 -0.06 0.24 -0.04 1.64 1.78 2i2hA17 LEU 4 HB3 0.07 0.08 0.03 -0.04 1.64 1.78 2i2hA17 LEU 4 HG -0.02 0.02 0.05 -0.04 1.64 1.66 2i2hA17 LEU 4 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 2i2hA17 LEU 4 HD23 0.06 0.02 0.01 -0.04 0.89 0.94 2i2hA17 SER 5 H 0.06 0.05 0.01 -0.55 8.46 8.03 2i2hA17 SER 5 HA 0.10 0.09 0.33 -0.75 4.49 4.25 2i2hA17 SER 5 HB2 0.06 0.10 0.05 -0.04 3.95 4.12 2i2hA17 SER 5 HB3 0.03 0.07 0.07 -0.04 3.93 4.06 2i2hA17 THR 6 H 0.13 0.09 -0.40 -0.55 8.28 7.55 2i2hA17 THR 6 HA 0.14 0.04 0.29 -0.75 4.39 4.11 2i2hA17 THR 6 HB 0.23 0.04 -0.07 -0.04 4.32 4.47 2i2hA17 THR 6 HG23 0.09 0.04 -0.09 -0.04 1.22 1.22 2i2hA17 PHE 7 H 0.49 0.46 -0.16 -0.55 8.34 8.57 2i2hA17 PHE 7 HA 0.10 -0.03 0.35 -0.75 4.62 4.29 2i2hA17 PHE 7 HB2 0.13 0.23 0.27 -0.04 3.15 3.74 2i2hA17 PHE 7 HB3 0.21 -0.03 0.01 -0.04 3.06 3.21 2i2hA17 PHE 7 HD2 0.12 -0.03 0.05 -0.04 7.28 7.38 2i2hA17 PHE 7 HE2 0.05 -0.00 0.01 -0.04 7.38 7.40 2i2hA17 PHE 7 HZ 0.03 -0.00 0.01 -0.04 7.32 7.31 2i2hA17 PHE 8 H 0.43 0.56 -0.42 -0.55 8.34 8.35 2i2hA17 PHE 8 HA 0.21 -0.03 0.47 -0.75 4.62 4.52 2i2hA17 PHE 8 HB2 0.12 0.07 0.13 -0.04 3.15 3.42 2i2hA17 PHE 8 HB3 0.10 0.10 0.13 -0.04 3.06 3.34 2i2hA17 PHE 8 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.24 2i2hA17 PHE 8 HE2 0.03 -0.00 0.00 -0.04 7.38 7.37 2i2hA17 PHE 8 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 2i2hA17 ARG 9 H 0.28 0.62 0.03 -0.55 8.46 8.84 2i2hA17 ARG 9 HA 0.21 -0.01 0.48 -0.75 4.34 4.26 2i2hA17 ARG 9 HB2 0.12 0.10 0.25 -0.04 1.90 2.32 2i2hA17 ARG 9 HB3 0.09 -0.05 0.04 -0.04 1.80 1.84 2i2hA17 ARG 9 HG2 0.12 -0.05 -0.01 -0.04 1.67 1.69 2i2hA17 ARG 9 HG3 0.15 0.25 -0.13 -0.04 1.67 1.89 2i2hA17 ARG 9 HD2 0.07 -0.05 -0.12 -0.04 3.22 3.09 2i2hA17 ARG 9 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 2i2hA17 LEU 10 H 0.09 0.58 -0.04 -0.55 8.37 8.45 2i2hA17 LEU 10 HA -0.02 0.03 0.42 -0.75 4.35 4.02 2i2hA17 LEU 10 HB2 -0.09 0.06 0.08 -0.04 1.64 1.64 2i2hA17 LEU 10 HB3 -0.26 0.02 -0.05 -0.04 1.64 1.32 2i2hA17 LEU 10 HG -0.07 -0.01 0.03 -0.04 1.64 1.56 2i2hA17 LEU 10 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 2i2hA17 LEU 10 HD23 -0.17 0.00 -0.02 -0.04 0.89 0.66 2i2hA17 PHE 11 H 0.13 0.53 -0.19 -0.55 8.34 8.26 2i2hA17 PHE 11 HA -0.06 0.02 0.43 -0.75 4.62 4.26 2i2hA17 PHE 11 HB2 -0.12 0.31 0.30 -0.04 3.15 3.59 2i2hA17 PHE 11 HB3 -0.20 -0.02 0.04 -0.04 3.06 2.83 2i2hA17 PHE 11 HD2 -0.08 0.05 0.01 -0.04 7.28 7.21 2i2hA17 PHE 11 HE2 -0.05 -0.02 -0.00 -0.04 7.38 7.27 2i2hA17 PHE 11 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.20 2i2hA17 ASN 12 H 0.19 0.61 -0.03 -0.55 8.53 8.75 2i2hA17 ASN 12 HA 0.22 0.02 0.41 -0.75 4.76 4.65 2i2hA17 ASN 12 HB2 0.30 0.07 0.20 -0.04 2.88 3.41 2i2hA17 ASN 12 HB3 0.21 0.03 0.18 -0.04 2.79 3.17 2i2hA17 ASN 12 HD21 0.34 -0.01 0.03 -0.04 7.03 7.35 2i2hA17 ASN 12 HD22 0.19 -0.02 -0.00 -0.04 7.74 7.87 2i2hA17 ARG 13 H 0.11 0.58 -0.09 -0.55 8.46 8.50 2i2hA17 ARG 13 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 2i2hA17 ARG 13 HB2 0.05 0.22 0.21 -0.04 1.90 2.34 2i2hA17 ARG 13 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 2i2hA17 ARG 13 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 2i2hA17 ARG 13 HG3 0.02 -0.04 0.09 -0.04 1.67 1.70 2i2hA17 ARG 13 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2i2hA17 ARG 13 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 2i2hA17 SER 14 H 0.05 0.49 -0.38 -0.55 8.46 8.06 2i2hA17 SER 14 HA 0.01 -0.04 0.43 -0.75 4.49 4.14 2i2hA17 SER 14 HB2 0.01 0.12 0.25 -0.04 3.95 4.29 2i2hA17 SER 14 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 2i2hA17 PHE 15 H 0.23 0.59 -0.03 -0.55 8.34 8.58 2i2hA17 PHE 15 HA 0.02 0.03 0.38 -0.75 4.62 4.29 2i2hA17 PHE 15 HB2 0.06 -0.04 0.12 -0.04 3.15 3.26 2i2hA17 PHE 15 HB3 0.04 0.08 0.16 -0.04 3.06 3.31 2i2hA17 PHE 15 HD2 0.02 0.01 0.07 -0.04 7.28 7.34 2i2hA17 PHE 15 HE2 0.01 -0.03 0.00 -0.04 7.38 7.32 2i2hA17 PHE 15 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2i2hA17 THR 16 H 0.02 0.41 -0.46 -0.55 8.28 7.70 2i2hA17 THR 16 HA -0.34 0.02 0.47 -0.75 4.39 3.79 2i2hA17 THR 16 HB -0.07 -0.05 -0.00 -0.04 4.32 4.15 2i2hA17 THR 16 HG23 -0.12 -0.05 -0.04 -0.04 1.22 0.98 2i2hA17 GLN 17 H -0.02 0.57 0.11 -0.55 8.47 8.58 2i2hA17 GLN 17 HA -0.03 -0.07 0.36 -0.75 4.36 3.87 2i2hA17 GLN 17 HB2 -0.00 0.22 0.26 -0.04 2.15 2.59 2i2hA17 GLN 17 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 2i2hA17 GLN 17 HG2 -0.01 -0.04 0.11 -0.04 2.40 2.41 2i2hA17 GLN 17 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.35 2i2hA17 GLN 17 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 2i2hA17 GLN 17 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 2i2hA17 ALA 18 H 0.01 0.37 -0.20 -0.55 8.40 8.04 2i2hA17 ALA 18 HA 0.00 0.20 0.71 -0.75 4.34 4.50 2i2hA17 ALA 18 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.36