============================================================================= 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 -4.249 -0.378 6.265 -99.200 -91.000 PHE 8 1.000 -4.276 -3.209 -2.291 -99.200 -91.000 PHE 11 1.000 1.259 -4.506 3.019 -99.200 -91.000 PHE 15 1.000 5.442 -5.956 -0.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA20 SER 1 HA -0.02 -0.01 0.20 -0.75 4.49 3.90 2i2hA20 SER 1 HB2 -0.03 0.00 0.06 -0.04 3.95 3.93 2i2hA20 SER 1 HB3 -0.03 -0.11 0.06 -0.04 3.93 3.80 2i2hA20 GLY 2 H -0.05 0.07 -0.00 -0.55 8.43 7.91 2i2hA20 GLY 2 HA2 -0.03 0.15 0.63 -0.51 4.01 4.25 2i2hA20 GLY 2 HA3 -0.04 -0.12 0.39 -0.51 4.01 3.72 2i2hA20 THR 3 H -0.06 0.05 0.02 -0.55 8.28 7.74 2i2hA20 THR 3 HA -0.04 0.26 0.61 -0.75 4.39 4.46 2i2hA20 THR 3 HB 0.02 -0.23 0.16 -0.04 4.32 4.23 2i2hA20 THR 3 HG23 -0.00 0.10 0.09 -0.04 1.22 1.36 2i2hA20 LEU 4 H 0.01 0.17 0.15 -0.55 8.37 8.16 2i2hA20 LEU 4 HA 0.06 -0.01 0.34 -0.75 4.35 3.99 2i2hA20 LEU 4 HB2 -0.34 0.36 0.16 -0.04 1.64 1.77 2i2hA20 LEU 4 HB3 -0.26 -0.00 0.13 -0.04 1.64 1.47 2i2hA20 LEU 4 HG -0.12 -0.30 -0.64 -0.04 1.64 0.54 2i2hA20 LEU 4 HD13 -0.18 0.03 -0.06 -0.04 0.93 0.68 2i2hA20 LEU 4 HD23 -0.14 0.00 0.04 -0.04 0.89 0.75 2i2hA20 SER 5 H -0.00 0.01 -0.74 -0.55 8.46 7.18 2i2hA20 SER 5 HA 0.01 0.16 0.34 -0.75 4.49 4.25 2i2hA20 SER 5 HB2 0.03 -0.13 0.12 -0.04 3.95 3.93 2i2hA20 SER 5 HB3 0.03 0.07 0.01 -0.04 3.93 4.00 2i2hA20 THR 6 H 0.08 0.11 -0.03 -0.55 8.28 7.89 2i2hA20 THR 6 HA 0.04 0.11 0.37 -0.75 4.39 4.16 2i2hA20 THR 6 HB -0.06 0.08 -0.00 -0.04 4.32 4.29 2i2hA20 THR 6 HG23 -0.00 0.04 0.05 -0.04 1.22 1.26 2i2hA20 PHE 7 H 0.29 0.04 -0.21 -0.55 8.34 7.91 2i2hA20 PHE 7 HA 0.12 0.04 0.33 -0.75 4.62 4.35 2i2hA20 PHE 7 HB2 0.12 -0.12 0.06 -0.04 3.15 3.17 2i2hA20 PHE 7 HB3 0.26 0.10 -0.02 -0.04 3.06 3.36 2i2hA20 PHE 7 HD2 0.13 -0.04 0.04 -0.04 7.28 7.37 2i2hA20 PHE 7 HE2 0.05 0.03 0.01 -0.04 7.38 7.43 2i2hA20 PHE 7 HZ 0.03 0.04 0.01 -0.04 7.32 7.36 2i2hA20 PHE 8 H 0.44 0.47 -0.45 -0.55 8.34 8.25 2i2hA20 PHE 8 HA 0.10 -0.02 0.47 -0.75 4.62 4.42 2i2hA20 PHE 8 HB2 0.07 0.33 0.32 -0.04 3.15 3.82 2i2hA20 PHE 8 HB3 0.03 -0.05 0.03 -0.04 3.06 3.04 2i2hA20 PHE 8 HD2 0.03 -0.06 -0.02 -0.04 7.28 7.19 2i2hA20 PHE 8 HE2 -0.06 -0.01 -0.00 -0.04 7.38 7.26 2i2hA20 PHE 8 HZ -0.07 -0.00 -0.00 -0.04 7.32 7.21 2i2hA20 ARG 9 H 0.19 0.54 0.01 -0.55 8.46 8.65 2i2hA20 ARG 9 HA 0.07 0.02 0.50 -0.75 4.34 4.18 2i2hA20 ARG 9 HB2 0.08 0.06 0.17 -0.04 1.90 2.18 2i2hA20 ARG 9 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 2i2hA20 ARG 9 HG2 0.03 -0.03 0.07 -0.04 1.67 1.71 2i2hA20 ARG 9 HG3 0.05 0.00 0.03 -0.04 1.67 1.71 2i2hA20 ARG 9 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 2i2hA20 ARG 9 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2i2hA20 LEU 10 H 0.03 0.65 -0.01 -0.55 8.37 8.49 2i2hA20 LEU 10 HA -0.05 0.03 0.42 -0.75 4.35 3.99 2i2hA20 LEU 10 HB2 -0.12 0.02 0.05 -0.04 1.64 1.55 2i2hA20 LEU 10 HB3 -0.17 0.05 -0.02 -0.04 1.64 1.45 2i2hA20 LEU 10 HG -0.09 0.00 0.05 -0.04 1.64 1.56 2i2hA20 LEU 10 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 2i2hA20 LEU 10 HD23 -0.18 0.01 -0.03 -0.04 0.89 0.64 2i2hA20 PHE 11 H 0.12 0.54 -0.17 -0.55 8.34 8.28 2i2hA20 PHE 11 HA -0.19 0.02 0.42 -0.75 4.62 4.12 2i2hA20 PHE 11 HB2 -0.13 0.32 0.26 -0.04 3.15 3.55 2i2hA20 PHE 11 HB3 -0.45 0.01 0.02 -0.04 3.06 2.60 2i2hA20 PHE 11 HD2 -0.43 0.02 0.01 -0.04 7.28 6.84 2i2hA20 PHE 11 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2i2hA20 PHE 11 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 2i2hA20 ASN 12 H -0.01 0.57 -0.10 -0.55 8.53 8.44 2i2hA20 ASN 12 HA -0.03 0.01 0.43 -0.75 4.76 4.41 2i2hA20 ASN 12 HB2 -0.04 0.39 0.29 -0.04 2.88 3.48 2i2hA20 ASN 12 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 2i2hA20 ASN 12 HD21 -0.07 0.04 0.04 -0.04 7.03 7.00 2i2hA20 ASN 12 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 2i2hA20 ARG 13 H 0.02 0.59 -0.06 -0.55 8.46 8.45 2i2hA20 ARG 13 HA 0.04 0.00 0.39 -0.75 4.34 4.02 2i2hA20 ARG 13 HB2 0.01 0.36 0.25 -0.04 1.90 2.48 2i2hA20 ARG 13 HB3 0.00 -0.01 0.00 -0.04 1.80 1.76 2i2hA20 ARG 13 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 2i2hA20 ARG 13 HG3 0.02 -0.03 0.06 -0.04 1.67 1.67 2i2hA20 ARG 13 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2i2hA20 ARG 13 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2i2hA20 SER 14 H 0.01 0.56 -0.17 -0.55 8.46 8.30 2i2hA20 SER 14 HA 0.04 0.00 0.33 -0.75 4.49 4.11 2i2hA20 SER 14 HB2 0.02 -0.09 0.03 -0.04 3.95 3.87 2i2hA20 SER 14 HB3 -0.06 -0.01 0.14 -0.04 3.93 3.96 2i2hA20 PHE 15 H 0.26 0.49 -0.38 -0.55 8.34 8.14 2i2hA20 PHE 15 HA 0.03 -0.02 0.44 -0.75 4.62 4.32 2i2hA20 PHE 15 HB2 0.05 0.23 0.32 -0.04 3.15 3.71 2i2hA20 PHE 15 HB3 0.02 -0.05 0.03 -0.04 3.06 3.03 2i2hA20 PHE 15 HD2 0.05 -0.04 -0.05 -0.04 7.28 7.20 2i2hA20 PHE 15 HE2 0.10 -0.03 -0.01 -0.04 7.38 7.40 2i2hA20 PHE 15 HZ 0.09 -0.03 -0.01 -0.04 7.32 7.33 2i2hA20 THR 16 H 0.17 0.61 0.03 -0.55 8.28 8.54 2i2hA20 THR 16 HA 0.05 -0.01 0.40 -0.75 4.39 4.08 2i2hA20 THR 16 HB 0.04 -0.03 -0.00 -0.04 4.32 4.28 2i2hA20 THR 16 HG23 0.05 -0.03 0.04 -0.04 1.22 1.25 2i2hA20 GLN 17 H 0.06 0.42 -0.34 -0.55 8.47 8.06 2i2hA20 GLN 17 HA 0.01 0.07 0.67 -0.75 4.36 4.35 2i2hA20 GLN 17 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2i2hA20 GLN 17 HB3 0.02 0.00 -0.01 -0.04 2.02 1.99 2i2hA20 GLN 17 HG2 0.01 0.03 0.16 -0.04 2.40 2.55 2i2hA20 GLN 17 HG3 0.01 -0.07 0.02 -0.04 2.39 2.31 2i2hA20 GLN 17 HE21 0.00 -0.01 0.03 -0.04 6.97 6.96 2i2hA20 GLN 17 HE22 -0.00 -0.05 -0.00 -0.04 7.69 7.59 2i2hA20 ALA 18 H 0.05 0.20 -0.44 -0.55 8.40 7.66 2i2hA20 ALA 18 HA -0.01 -0.00 0.25 -0.75 4.34 3.82 2i2hA20 ALA 18 HB3 -0.02 -0.04 -0.21 -0.04 1.41 1.11