============================================================================= 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 -2.687 1.298 -4.262 -99.200 -91.000 PHE 12 1.000 -9.513 -3.985 -1.506 -99.200 -91.000 TRP 21 1.040 -3.682 -3.204 4.229 -99.200 -91.000 TRP6 21 1.020 -1.579 -2.729 3.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgoA18 THR 2 H 0.03 0.17 0.16 -0.55 8.28 8.09 2hgoA18 THR 2 HA 0.02 -0.07 0.19 -0.75 4.39 3.79 2hgoA18 THR 2 HB 0.02 -0.03 -0.03 -0.04 4.32 4.25 2hgoA18 THR 2 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 2hgoA18 CYS 3 H 0.03 0.17 0.08 -0.55 8.50 8.23 2hgoA18 CYS 3 HA 0.06 0.15 0.92 -0.75 4.58 4.95 2hgoA18 CYS 3 HB2 0.04 -0.09 0.05 -0.04 2.97 2.92 2hgoA18 CYS 3 HB3 0.06 0.13 -0.03 -0.04 2.97 3.09 2hgoA18 VAL 4 H 0.06 0.13 0.02 -0.55 8.24 7.90 2hgoA18 VAL 4 HA 0.03 0.19 0.79 -0.75 4.13 4.38 2hgoA18 VAL 4 HB 0.02 -0.09 0.07 -0.04 2.12 2.08 2hgoA18 VAL 4 HG13 0.02 0.03 -0.13 -0.04 0.97 0.85 2hgoA18 VAL 4 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 2hgoA18 SER 5 H 0.03 0.11 0.11 -0.55 8.46 8.17 2hgoA18 SER 5 HA 0.06 0.09 0.39 -0.75 4.49 4.28 2hgoA18 SER 5 HB2 0.04 0.02 0.04 -0.04 3.95 4.01 2hgoA18 SER 5 HB3 0.03 0.03 0.15 -0.04 3.93 4.09 2hgoA18 CYS 6 H 0.03 0.13 -0.00 -0.55 8.50 8.11 2hgoA18 CYS 6 HA 0.14 0.30 0.72 -0.75 4.58 4.98 2hgoA18 CYS 6 HB2 0.03 -0.04 0.02 -0.04 2.97 2.95 2hgoA18 CYS 6 HB3 0.02 -0.07 -0.06 -0.04 2.97 2.82 2hgoA18 VAL 7 H -0.20 0.50 0.29 -0.55 8.24 8.28 2hgoA18 VAL 7 HA -0.24 0.17 1.01 -0.75 4.13 4.32 2hgoA18 VAL 7 HB -0.51 0.10 -0.01 -0.04 2.12 1.66 2hgoA18 VAL 7 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.82 2hgoA18 VAL 7 HG23 -0.11 -0.04 0.08 -0.04 0.95 0.84 2hgoA18 ASN 8 H -0.31 0.16 0.16 -0.55 8.53 8.00 2hgoA18 ASN 8 HA -0.40 0.27 0.72 -0.75 4.76 4.59 2hgoA18 ASN 8 HB2 -0.16 0.01 0.08 -0.04 2.88 2.76 2hgoA18 ASN 8 HB3 -0.14 -0.00 0.04 -0.04 2.79 2.64 2hgoA18 ASN 8 HD21 -0.09 -0.01 -0.10 -0.04 7.03 6.79 2hgoA18 ASN 8 HD22 -0.06 0.07 -0.21 -0.04 7.74 7.50 2hgoA18 PHE 9 H -0.11 0.69 0.37 -0.55 8.34 8.73 2hgoA18 PHE 9 HA -0.04 0.13 0.83 -0.75 4.62 4.79 2hgoA18 PHE 9 HB2 -0.04 -0.02 -0.02 -0.04 3.15 3.02 2hgoA18 PHE 9 HB3 -0.06 0.02 -0.02 -0.04 3.06 2.95 2hgoA18 PHE 9 HD2 -0.08 -0.01 -0.08 -0.04 7.28 7.07 2hgoA18 PHE 9 HE2 -0.06 -0.05 -0.06 -0.04 7.38 7.16 2hgoA18 PHE 9 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.14 2hgoA18 GLY 10 H 0.12 0.23 0.12 -0.55 8.43 8.36 2hgoA18 GLY 10 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 2hgoA18 GLY 10 HA3 0.04 0.10 0.39 -0.51 4.01 4.03 2hgoA18 ASN 11 H 0.04 -0.04 -0.58 -0.55 8.53 7.41 2hgoA18 ASN 11 HA 0.00 -0.02 0.20 -0.75 4.76 4.18 2hgoA18 ASN 11 HB2 0.02 -0.09 -0.27 -0.04 2.88 2.50 2hgoA18 ASN 11 HB3 0.02 0.15 0.23 -0.04 2.79 3.15 2hgoA18 ASN 11 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2hgoA18 ASN 11 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 2hgoA18 GLY 12 H 0.06 0.03 -0.09 -0.55 8.43 7.88 2hgoA18 GLY 12 HA2 0.01 0.14 0.51 -0.51 4.01 4.15 2hgoA18 GLY 12 HA3 0.13 0.08 0.30 -0.51 4.01 4.01 2hgoA18 PHE 13 H 0.25 0.45 0.29 -0.55 8.34 8.77 2hgoA18 PHE 13 HA -0.15 0.09 1.07 -0.75 4.62 4.87 2hgoA18 PHE 13 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 2hgoA18 PHE 13 HB3 -0.08 0.04 0.01 -0.04 3.06 2.99 2hgoA18 PHE 13 HD2 -0.02 -0.04 -0.20 -0.04 7.28 6.98 2hgoA18 PHE 13 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 2hgoA18 PHE 13 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2hgoA18 CYS 14 H -0.57 0.81 0.41 -0.55 8.50 8.60 2hgoA18 CYS 14 HA -0.59 0.35 1.03 -0.75 4.58 4.61 2hgoA18 CYS 14 HB2 -1.17 0.10 0.00 -0.04 2.97 1.87 2hgoA18 CYS 14 HB3 -0.88 -0.00 -0.03 -0.04 2.97 2.01 2hgoA18 GLY 15 H -0.65 0.25 0.37 -0.55 8.43 7.86 2hgoA18 GLY 15 HA2 -0.42 0.32 1.07 -0.51 4.01 4.46 2hgoA18 GLY 15 HA3 0.08 0.02 0.42 -0.51 4.01 4.02 2hgoA18 ASP 16 H 0.51 0.39 0.29 -0.55 8.40 9.05 2hgoA18 ASP 16 HA 0.42 0.36 0.65 -0.75 4.63 5.32 2hgoA18 ASP 16 HB2 0.17 0.14 0.14 -0.04 2.71 3.12 2hgoA18 ASP 16 HB3 0.37 0.05 0.09 -0.04 2.70 3.17 2hgoA18 ASN 17 H 0.20 0.06 -0.12 -0.55 8.53 8.13 2hgoA18 ASN 17 HA 0.14 0.03 0.31 -0.75 4.76 4.49 2hgoA18 ASN 17 HB2 0.09 0.12 -0.30 -0.04 2.88 2.75 2hgoA18 ASN 17 HB3 0.08 0.24 0.40 -0.04 2.79 3.47 2hgoA18 ASN 17 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.98 2hgoA18 ASN 17 HD22 0.06 0.01 -0.04 -0.04 7.74 7.72 2hgoA18 CYS 18 H 0.15 -0.22 -0.42 -0.55 8.50 7.46 2hgoA18 CYS 18 HA 0.06 0.30 0.85 -0.75 4.58 5.04 2hgoA18 CYS 18 HB2 0.08 -0.06 -0.09 -0.04 2.97 2.86 2hgoA18 CYS 18 HB3 0.05 0.04 0.07 -0.04 2.97 3.09 2hgoA18 GLY 19 H 0.13 -0.23 0.10 -0.55 8.43 7.89 2hgoA18 GLY 19 HA2 0.07 0.05 0.24 -0.51 4.01 3.86 2hgoA18 GLY 19 HA3 0.07 0.30 0.92 -0.51 4.01 4.78 2hgoA18 ASN 20 H 0.21 -0.26 0.21 -0.55 8.53 8.15 2hgoA18 ASN 20 HA 0.21 0.30 1.00 -0.75 4.76 5.52 2hgoA18 ASN 20 HB2 0.16 0.06 -0.06 -0.04 2.88 2.99 2hgoA18 ASN 20 HB3 0.49 -0.13 0.06 -0.04 2.79 3.17 2hgoA18 ASN 20 HD21 -0.08 -0.01 -0.04 -0.04 7.03 6.86 2hgoA18 ASN 20 HD22 -0.11 0.04 -0.03 -0.04 7.74 7.60 2hgoA18 SER 21 H 0.36 0.30 0.21 -0.55 8.46 8.78 2hgoA18 SER 21 HA 0.09 0.31 1.03 -0.75 4.49 5.17 2hgoA18 SER 21 HB2 0.15 0.03 0.07 -0.04 3.95 4.16 2hgoA18 SER 21 HB3 0.14 -0.04 -0.19 -0.04 3.93 3.80 2hgoA18 TRP 22 H -0.34 0.64 0.34 -0.55 7.97 8.06 2hgoA18 TRP 22 HA 0.07 0.10 0.66 -0.75 4.62 4.70 2hgoA18 TRP 22 HB2 -0.02 0.06 0.06 -0.04 3.23 3.29 2hgoA18 TRP 22 HB3 0.03 0.08 -0.18 -0.04 3.23 3.12 2hgoA18 TRP 22 HD1 -0.05 0.24 -0.27 -0.04 7.22 7.09 2hgoA18 TRP 22 HE1 -0.03 -0.03 -0.13 -0.04 10.20 9.97 2hgoA18 TRP 22 HE3 0.07 -0.12 -0.56 -0.04 7.59 6.94 2hgoA18 TRP 22 HZ2 -0.01 0.06 -0.13 -0.04 7.44 7.32 2hgoA18 TRP 22 HZ3 0.06 -0.21 -0.21 -0.04 7.13 6.73 2hgoA18 TRP 22 HH2 0.02 0.13 -0.63 -0.04 7.19 6.66 2hgoA18 ALA 23 H -0.06 0.14 0.17 -0.55 8.40 8.12 2hgoA18 ALA 23 HA -1.05 0.05 0.60 -0.75 4.34 3.18 2hgoA18 ALA 23 HB3 -0.42 0.02 0.12 -0.04 1.41 1.09 2hgoA18 CYS 24 H -0.33 0.64 0.53 -0.55 8.50 8.79 2hgoA18 CYS 24 HA 0.00 0.17 0.78 -0.75 4.58 4.79 2hgoA18 CYS 24 HB2 0.03 -0.11 0.02 -0.04 2.97 2.87 2hgoA18 CYS 24 HB3 -0.17 0.09 -0.23 -0.04 2.97 2.62 2hgoA18 SER 25 H -0.00 0.14 0.03 -0.55 8.46 8.08 2hgoA18 SER 25 HA -0.03 0.26 0.86 -0.75 4.49 4.82 2hgoA18 SER 25 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.91 2hgoA18 SER 25 HB3 -0.01 0.04 0.16 -0.04 3.93 4.08 2hgoA18 GLY 26 H -0.03 -0.05 -0.26 -0.55 8.43 7.54 2hgoA18 GLY 26 HA2 -0.04 -0.07 0.24 -0.51 4.01 3.63 2hgoA18 GLY 26 HA3 -0.02 0.26 0.77 -0.51 4.01 4.52 2hgoA18 CYS 27 H -0.00 0.02 -0.05 -0.55 8.50 7.92 2hgoA18 CYS 27 HA 0.05 0.11 0.13 -0.75 4.58 4.12 2hgoA18 CYS 27 HB2 0.03 -0.02 0.02 -0.04 2.97 2.96 2hgoA18 CYS 27 HB3 0.05 0.06 0.01 -0.04 2.97 3.04