============================================================================= 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 -4.040 -0.709 6.076 -99.200 -91.000 PHE 8 1.000 -3.311 -2.463 -3.208 -99.200 -91.000 PHE 11 1.000 1.233 -4.569 2.419 -99.200 -91.000 PHE 15 1.000 6.778 -6.335 -2.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA1 SER 1 HA -0.01 0.00 1.25 -0.75 4.49 4.98 2i2hA1 SER 1 HB2 -0.01 0.00 0.25 -0.04 3.95 4.15 2i2hA1 SER 1 HB3 -0.00 0.00 0.42 -0.04 3.93 4.31 2i2hA1 GLY 2 H -0.01 -0.19 0.04 -0.55 8.43 7.73 2i2hA1 GLY 2 HA2 -0.01 0.00 -9.30 -0.51 4.01 -5.82 2i2hA1 GLY 2 HA3 -0.01 -0.30 2.06 -0.51 4.01 5.25 2i2hA1 THR 3 H -0.02 0.34 0.49 -0.55 8.28 8.54 2i2hA1 THR 3 HA 0.03 -0.04 1.69 -0.75 4.39 5.31 2i2hA1 THR 3 HB -0.01 0.12 0.38 -0.04 4.32 4.77 2i2hA1 THR 3 HG23 0.01 0.02 -0.71 -0.04 1.22 0.51 2i2hA1 LEU 4 H -0.03 0.19 0.34 -0.55 8.37 8.33 2i2hA1 LEU 4 HA -0.05 -0.37 0.18 -0.75 4.35 3.36 2i2hA1 LEU 4 HB2 -0.06 -0.07 0.16 -0.04 1.64 1.62 2i2hA1 LEU 4 HB3 -0.09 0.00 -0.08 -0.04 1.64 1.43 2i2hA1 LEU 4 HG -0.10 -0.01 0.22 -0.04 1.64 1.71 2i2hA1 LEU 4 HD13 -0.10 0.00 0.06 -0.04 0.93 0.85 2i2hA1 LEU 4 HD23 -0.14 0.00 0.01 -0.04 0.89 0.73 2i2hA1 SER 5 H 0.01 0.01 -0.64 -0.55 8.46 7.30 2i2hA1 SER 5 HA 0.06 0.06 0.35 -0.75 4.49 4.20 2i2hA1 SER 5 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 2i2hA1 SER 5 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 2i2hA1 THR 6 H 0.08 0.15 0.06 -0.55 8.28 8.02 2i2hA1 THR 6 HA 0.07 0.06 0.41 -0.75 4.39 4.17 2i2hA1 THR 6 HB 0.09 0.05 0.03 -0.04 4.32 4.44 2i2hA1 THR 6 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 2i2hA1 PHE 7 H 0.33 0.13 -0.14 -0.55 8.34 8.10 2i2hA1 PHE 7 HA 0.10 -0.01 0.34 -0.75 4.62 4.30 2i2hA1 PHE 7 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 2i2hA1 PHE 7 HB3 0.06 0.05 -0.03 -0.04 3.06 3.10 2i2hA1 PHE 7 HD2 0.06 -0.03 0.01 -0.04 7.28 7.29 2i2hA1 PHE 7 HE2 0.05 0.01 -0.01 -0.04 7.38 7.40 2i2hA1 PHE 7 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 2i2hA1 PHE 8 H 0.26 0.60 -0.40 -0.55 8.34 8.25 2i2hA1 PHE 8 HA 0.07 -0.03 0.49 -0.75 4.62 4.39 2i2hA1 PHE 8 HB2 0.04 0.28 0.21 -0.04 3.15 3.64 2i2hA1 PHE 8 HB3 0.04 -0.00 0.09 -0.04 3.06 3.14 2i2hA1 PHE 8 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 2i2hA1 PHE 8 HE2 -0.03 -0.01 0.00 -0.04 7.38 7.30 2i2hA1 PHE 8 HZ -0.03 -0.00 0.00 -0.04 7.32 7.25 2i2hA1 ARG 9 H 0.13 0.60 0.07 -0.55 8.46 8.71 2i2hA1 ARG 9 HA 0.03 0.01 0.50 -0.75 4.34 4.12 2i2hA1 ARG 9 HB2 0.06 0.05 0.20 -0.04 1.90 2.17 2i2hA1 ARG 9 HB3 0.04 -0.04 0.13 -0.04 1.80 1.88 2i2hA1 ARG 9 HG2 0.02 0.00 0.03 -0.04 1.67 1.68 2i2hA1 ARG 9 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 2i2hA1 ARG 9 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 2i2hA1 ARG 9 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 2i2hA1 LEU 10 H 0.05 0.58 -0.00 -0.55 8.37 8.45 2i2hA1 LEU 10 HA -0.01 0.03 0.44 -0.75 4.35 4.05 2i2hA1 LEU 10 HB2 -0.04 0.01 0.06 -0.04 1.64 1.62 2i2hA1 LEU 10 HB3 -0.06 0.05 0.00 -0.04 1.64 1.59 2i2hA1 LEU 10 HG -0.04 -0.01 0.06 -0.04 1.64 1.61 2i2hA1 LEU 10 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 2i2hA1 LEU 10 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 2i2hA1 PHE 11 H 0.17 0.54 -0.17 -0.55 8.34 8.34 2i2hA1 PHE 11 HA 0.02 0.01 0.43 -0.75 4.62 4.33 2i2hA1 PHE 11 HB2 0.06 0.41 0.28 -0.04 3.15 3.85 2i2hA1 PHE 11 HB3 -0.00 0.00 0.07 -0.04 3.06 3.09 2i2hA1 PHE 11 HD2 0.06 0.03 -0.01 -0.04 7.28 7.33 2i2hA1 PHE 11 HE2 0.09 -0.01 -0.00 -0.04 7.38 7.41 2i2hA1 PHE 11 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.33 2i2hA1 ASN 12 H 0.06 0.60 -0.08 -0.55 8.53 8.57 2i2hA1 ASN 12 HA 0.01 0.02 0.44 -0.75 4.76 4.47 2i2hA1 ASN 12 HB2 -0.13 0.21 0.24 -0.04 2.88 3.16 2i2hA1 ASN 12 HB3 -0.03 0.01 0.14 -0.04 2.79 2.86 2i2hA1 ASN 12 HD21 -0.09 0.00 0.05 -0.04 7.03 6.95 2i2hA1 ASN 12 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.62 2i2hA1 ARG 13 H 0.01 0.58 -0.09 -0.55 8.46 8.40 2i2hA1 ARG 13 HA 0.01 0.00 0.41 -0.75 4.34 4.00 2i2hA1 ARG 13 HB2 0.00 0.22 0.21 -0.04 1.90 2.29 2i2hA1 ARG 13 HB3 -0.01 -0.00 0.11 -0.04 1.80 1.86 2i2hA1 ARG 13 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 2i2hA1 ARG 13 HG3 -0.00 0.00 0.06 -0.04 1.67 1.68 2i2hA1 ARG 13 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2i2hA1 ARG 13 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 2i2hA1 SER 14 H -0.02 0.57 -0.21 -0.55 8.46 8.26 2i2hA1 SER 14 HA -0.04 -0.03 0.45 -0.75 4.49 4.12 2i2hA1 SER 14 HB2 -0.11 0.00 0.15 -0.04 3.95 3.95 2i2hA1 SER 14 HB3 -0.15 0.00 0.09 -0.04 3.93 3.83 2i2hA1 PHE 15 H 0.07 0.54 -0.17 -0.55 8.34 8.22 2i2hA1 PHE 15 HA -0.04 0.00 0.40 -0.75 4.62 4.23 2i2hA1 PHE 15 HB2 0.00 0.19 0.19 -0.04 3.15 3.49 2i2hA1 PHE 15 HB3 0.00 0.02 0.10 -0.04 3.06 3.14 2i2hA1 PHE 15 HD2 0.02 0.07 -0.05 -0.04 7.28 7.27 2i2hA1 PHE 15 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 2i2hA1 PHE 15 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.26 2i2hA1 THR 16 H 0.08 0.52 -0.22 -0.55 8.28 8.12 2i2hA1 THR 16 HA 0.07 -0.02 0.41 -0.75 4.39 4.09 2i2hA1 THR 16 HB 0.02 0.04 0.13 -0.04 4.32 4.46 2i2hA1 THR 16 HG23 0.01 0.00 0.00 -0.04 1.22 1.19 2i2hA1 GLN 17 H 0.00 0.36 -0.21 -0.55 8.47 8.07 2i2hA1 GLN 17 HA -0.01 0.03 0.77 -0.75 4.36 4.40 2i2hA1 GLN 17 HB2 -0.01 0.09 0.20 -0.04 2.15 2.39 2i2hA1 GLN 17 HB3 -0.02 -0.01 -0.10 -0.04 2.02 1.85 2i2hA1 GLN 17 HG2 -0.01 0.00 0.02 -0.04 2.40 2.36 2i2hA1 GLN 17 HG3 -0.01 0.00 0.02 -0.04 2.39 2.36 2i2hA1 GLN 17 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2i2hA1 GLN 17 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 2i2hA1 ALA 18 H -0.03 0.25 -0.01 -0.55 8.40 8.06 2i2hA1 ALA 18 HA -0.05 0.00 0.58 -0.75 4.34 4.12 2i2hA1 ALA 18 HB3 -0.05 0.00 0.14 -0.04 1.41 1.46