============================================================================= 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 8 1.000 -2.712 1.238 -4.230 -99.200 -91.000 PHE 12 1.000 -9.574 -4.035 -1.578 -99.200 -91.000 TRP 21 1.040 -3.733 -3.246 4.265 -99.200 -91.000 TRP6 21 1.020 -1.618 -2.771 3.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgoA1 THR 2 H 0.02 0.22 0.16 -0.55 8.28 8.13 2hgoA1 THR 2 HA 0.02 -0.07 0.20 -0.75 4.39 3.79 2hgoA1 THR 2 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 2hgoA1 THR 2 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2hgoA1 CYS 3 H 0.03 0.18 0.11 -0.55 8.50 8.27 2hgoA1 CYS 3 HA 0.05 0.16 0.90 -0.75 4.58 4.94 2hgoA1 CYS 3 HB2 0.04 -0.09 0.01 -0.04 2.97 2.89 2hgoA1 CYS 3 HB3 0.06 0.18 -0.02 -0.04 2.97 3.14 2hgoA1 VAL 4 H 0.06 0.16 0.06 -0.55 8.24 7.97 2hgoA1 VAL 4 HA 0.03 0.20 0.86 -0.75 4.13 4.47 2hgoA1 VAL 4 HB 0.02 -0.10 0.08 -0.04 2.12 2.08 2hgoA1 VAL 4 HG13 0.02 0.00 -0.16 -0.04 0.97 0.80 2hgoA1 VAL 4 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.63 2hgoA1 SER 5 H 0.03 0.11 0.12 -0.55 8.46 8.17 2hgoA1 SER 5 HA 0.06 0.10 0.41 -0.75 4.49 4.30 2hgoA1 SER 5 HB2 0.03 -0.06 0.20 -0.04 3.95 4.08 2hgoA1 SER 5 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 2hgoA1 CYS 6 H 0.03 0.12 0.02 -0.55 8.50 8.12 2hgoA1 CYS 6 HA 0.14 0.32 0.75 -0.75 4.58 5.03 2hgoA1 CYS 6 HB2 0.03 -0.07 0.02 -0.04 2.97 2.91 2hgoA1 CYS 6 HB3 0.03 -0.07 -0.05 -0.04 2.97 2.84 2hgoA1 VAL 7 H -0.20 0.48 0.29 -0.55 8.24 8.26 2hgoA1 VAL 7 HA -0.24 0.17 1.01 -0.75 4.13 4.31 2hgoA1 VAL 7 HB -0.52 0.10 -0.02 -0.04 2.12 1.64 2hgoA1 VAL 7 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.80 2hgoA1 VAL 7 HG23 -0.09 -0.04 0.05 -0.04 0.95 0.84 2hgoA1 ASN 8 H -0.32 0.16 0.15 -0.55 8.53 7.97 2hgoA1 ASN 8 HA -0.42 0.26 0.71 -0.75 4.76 4.56 2hgoA1 ASN 8 HB2 -0.17 -0.01 0.06 -0.04 2.88 2.71 2hgoA1 ASN 8 HB3 -0.15 0.00 0.03 -0.04 2.79 2.63 2hgoA1 ASN 8 HD21 -0.10 -0.05 -0.13 -0.04 7.03 6.71 2hgoA1 ASN 8 HD22 -0.08 0.10 -0.24 -0.04 7.74 7.47 2hgoA1 PHE 9 H -0.12 0.69 0.36 -0.55 8.34 8.71 2hgoA1 PHE 9 HA -0.03 0.13 0.81 -0.75 4.62 4.78 2hgoA1 PHE 9 HB2 -0.02 -0.02 -0.03 -0.04 3.15 3.03 2hgoA1 PHE 9 HB3 -0.04 0.02 -0.03 -0.04 3.06 2.98 2hgoA1 PHE 9 HD2 -0.08 -0.01 -0.10 -0.04 7.28 7.05 2hgoA1 PHE 9 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 2hgoA1 PHE 9 HZ -0.04 -0.05 -0.07 -0.04 7.32 7.12 2hgoA1 GLY 10 H 0.14 0.23 0.12 -0.55 8.43 8.37 2hgoA1 GLY 10 HA2 0.07 0.08 0.32 -0.51 4.01 3.96 2hgoA1 GLY 10 HA3 0.11 0.10 0.38 -0.51 4.01 4.10 2hgoA1 ASN 11 H 0.04 -0.04 -0.58 -0.55 8.53 7.40 2hgoA1 ASN 11 HA -0.02 -0.02 0.20 -0.75 4.76 4.16 2hgoA1 ASN 11 HB2 0.01 -0.09 -0.28 -0.04 2.88 2.48 2hgoA1 ASN 11 HB3 0.00 0.14 0.24 -0.04 2.79 3.13 2hgoA1 ASN 11 HD21 -0.03 0.07 0.06 -0.04 7.03 7.09 2hgoA1 ASN 11 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 2hgoA1 GLY 12 H -0.00 0.03 -0.11 -0.55 8.43 7.81 2hgoA1 GLY 12 HA2 -0.12 0.15 0.52 -0.51 4.01 4.06 2hgoA1 GLY 12 HA3 -0.09 0.07 0.28 -0.51 4.01 3.76 2hgoA1 PHE 13 H 0.14 0.45 0.28 -0.55 8.34 8.66 2hgoA1 PHE 13 HA -0.15 0.10 1.04 -0.75 4.62 4.86 2hgoA1 PHE 13 HB2 0.01 0.06 0.10 -0.04 3.15 3.28 2hgoA1 PHE 13 HB3 -0.07 0.04 0.01 -0.04 3.06 3.00 2hgoA1 PHE 13 HD2 -0.02 -0.02 -0.25 -0.04 7.28 6.95 2hgoA1 PHE 13 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 2hgoA1 PHE 13 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2hgoA1 CYS 14 H -0.43 0.78 0.39 -0.55 8.50 8.69 2hgoA1 CYS 14 HA -0.58 0.35 1.04 -0.75 4.58 4.65 2hgoA1 CYS 14 HB2 -1.09 0.11 -0.01 -0.04 2.97 1.94 2hgoA1 CYS 14 HB3 -0.88 -0.01 -0.02 -0.04 2.97 2.02 2hgoA1 GLY 15 H -0.64 0.24 0.37 -0.55 8.43 7.85 2hgoA1 GLY 15 HA2 -0.43 0.33 1.03 -0.51 4.01 4.43 2hgoA1 GLY 15 HA3 0.09 0.02 0.42 -0.51 4.01 4.02 2hgoA1 ASP 16 H 0.51 0.37 0.29 -0.55 8.40 9.02 2hgoA1 ASP 16 HA 0.44 0.37 0.64 -0.75 4.63 5.32 2hgoA1 ASP 16 HB2 0.17 0.15 0.15 -0.04 2.71 3.14 2hgoA1 ASP 16 HB3 0.37 0.05 0.10 -0.04 2.70 3.18 2hgoA1 ASN 17 H 0.20 0.06 -0.12 -0.55 8.53 8.11 2hgoA1 ASN 17 HA 0.14 0.05 0.30 -0.75 4.76 4.48 2hgoA1 ASN 17 HB2 0.09 -0.03 -0.26 -0.04 2.88 2.64 2hgoA1 ASN 17 HB3 0.08 0.14 0.44 -0.04 2.79 3.42 2hgoA1 ASN 17 HD21 0.05 -0.19 -0.04 -0.04 7.03 6.81 2hgoA1 ASN 17 HD22 0.05 0.05 -0.07 -0.04 7.74 7.73 2hgoA1 CYS 18 H 0.14 -0.20 -0.37 -0.55 8.50 7.53 2hgoA1 CYS 18 HA 0.06 0.31 0.87 -0.75 4.58 5.06 2hgoA1 CYS 18 HB2 0.07 -0.06 -0.08 -0.04 2.97 2.87 2hgoA1 CYS 18 HB3 0.05 0.05 0.07 -0.04 2.97 3.09 2hgoA1 GLY 19 H 0.12 -0.24 0.11 -0.55 8.43 7.88 2hgoA1 GLY 19 HA2 0.06 0.05 0.24 -0.51 4.01 3.85 2hgoA1 GLY 19 HA3 0.06 0.29 0.90 -0.51 4.01 4.75 2hgoA1 ASN 20 H 0.20 -0.27 0.21 -0.55 8.53 8.13 2hgoA1 ASN 20 HA 0.20 0.30 0.97 -0.75 4.76 5.48 2hgoA1 ASN 20 HB2 0.15 0.06 -0.01 -0.04 2.88 3.04 2hgoA1 ASN 20 HB3 0.49 -0.15 0.10 -0.04 2.79 3.18 2hgoA1 ASN 20 HD21 -0.28 -0.02 -0.05 -0.04 7.03 6.64 2hgoA1 ASN 20 HD22 -0.27 0.05 -0.06 -0.04 7.74 7.43 2hgoA1 SER 21 H 0.34 0.29 0.23 -0.55 8.46 8.77 2hgoA1 SER 21 HA 0.05 0.34 1.04 -0.75 4.49 5.17 2hgoA1 SER 21 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 2hgoA1 SER 21 HB3 0.07 -0.03 -0.20 -0.04 3.93 3.73 2hgoA1 TRP 22 H -0.29 0.63 0.34 -0.55 7.97 8.10 2hgoA1 TRP 22 HA 0.21 0.09 0.63 -0.75 4.62 4.79 2hgoA1 TRP 22 HB2 0.07 0.06 0.06 -0.04 3.23 3.38 2hgoA1 TRP 22 HB3 0.08 0.09 -0.17 -0.04 3.23 3.19 2hgoA1 TRP 22 HD1 0.02 0.25 -0.27 -0.04 7.22 7.18 2hgoA1 TRP 22 HE1 0.01 -0.03 -0.13 -0.04 10.20 10.00 2hgoA1 TRP 22 HE3 0.08 -0.10 -0.57 -0.04 7.59 6.95 2hgoA1 TRP 22 HZ2 0.00 0.06 -0.13 -0.04 7.44 7.34 2hgoA1 TRP 22 HZ3 0.06 -0.23 -0.22 -0.04 7.13 6.71 2hgoA1 TRP 22 HH2 0.03 0.13 -0.61 -0.04 7.19 6.69 2hgoA1 ALA 23 H 0.30 0.14 0.17 -0.55 8.40 8.47 2hgoA1 ALA 23 HA -0.58 0.05 0.59 -0.75 4.34 3.65 2hgoA1 ALA 23 HB3 -0.19 0.02 0.12 -0.04 1.41 1.32 2hgoA1 CYS 24 H -0.28 0.65 0.51 -0.55 8.50 8.83 2hgoA1 CYS 24 HA 0.04 0.16 0.79 -0.75 4.58 4.82 2hgoA1 CYS 24 HB2 0.04 -0.16 0.03 -0.04 2.97 2.84 2hgoA1 CYS 24 HB3 -0.14 0.09 -0.23 -0.04 2.97 2.65 2hgoA1 SER 25 H 0.00 0.06 0.10 -0.55 8.46 8.08 2hgoA1 SER 25 HA -0.05 0.26 0.85 -0.75 4.49 4.79 2hgoA1 SER 25 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2hgoA1 SER 25 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.92 2hgoA1 GLY 26 H -0.01 -0.11 -0.09 -0.55 8.43 7.68 2hgoA1 GLY 26 HA2 -0.04 -0.05 0.21 -0.51 4.01 3.62 2hgoA1 GLY 26 HA3 -0.03 0.28 0.79 -0.51 4.01 4.54 2hgoA1 CYS 27 H -0.00 0.11 -0.04 -0.55 8.50 8.01 2hgoA1 CYS 27 HA 0.04 0.11 0.16 -0.75 4.58 4.14 2hgoA1 CYS 27 HB2 0.03 -0.02 0.03 -0.04 2.97 2.96 2hgoA1 CYS 27 HB3 0.04 0.05 0.02 -0.04 2.97 3.05