============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 0.056 -6.973 -0.920 -99.200 -91.000 PHE 21 1.000 -6.226 2.051 -3.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6wA9 GLY 1 HA2 0.03 -0.06 0.15 -0.51 4.01 3.62 1s6wA9 GLY 1 HA3 0.04 -0.04 0.18 -0.51 4.01 3.68 1s6wA9 CYS 2 H 0.05 0.14 0.15 -0.55 8.50 8.29 1s6wA9 CYS 2 HA 0.11 0.22 0.83 -0.75 4.58 4.98 1s6wA9 CYS 2 HB2 0.06 -0.06 -0.06 -0.04 2.97 2.87 1s6wA9 CYS 2 HB3 0.08 -0.05 -0.15 -0.04 2.97 2.80 1s6wA9 ARG 3 H 0.18 0.88 0.32 -0.55 8.46 9.29 1s6wA9 ARG 3 HA 0.14 0.11 0.89 -0.75 4.34 4.73 1s6wA9 ARG 3 HB2 0.31 0.10 0.04 -0.04 1.90 2.31 1s6wA9 ARG 3 HB3 0.15 0.01 0.01 -0.04 1.80 1.94 1s6wA9 ARG 3 HG2 0.08 0.05 -0.05 -0.04 1.67 1.71 1s6wA9 ARG 3 HG3 0.11 -0.01 -0.40 -0.04 1.67 1.34 1s6wA9 ARG 3 HD2 -0.01 0.00 -0.07 -0.04 3.22 3.10 1s6wA9 ARG 3 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1s6wA9 PHE 4 H 0.26 0.14 0.17 -0.55 8.34 8.35 1s6wA9 PHE 4 HA 0.04 0.19 0.74 -0.75 4.62 4.84 1s6wA9 PHE 4 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 1s6wA9 PHE 4 HB3 0.03 -0.01 0.05 -0.04 3.06 3.10 1s6wA9 PHE 4 HD2 0.02 -0.03 -0.20 -0.04 7.28 7.02 1s6wA9 PHE 4 HE2 0.01 -0.04 -0.15 -0.04 7.38 7.15 1s6wA9 PHE 4 HZ 0.01 0.07 -0.10 -0.04 7.32 7.25 1s6wA9 CYS 5 H -0.37 0.72 0.39 -0.55 8.50 8.70 1s6wA9 CYS 5 HA -0.00 0.15 0.73 -0.75 4.58 4.71 1s6wA9 CYS 5 HB2 0.15 0.03 -0.02 -0.04 2.97 3.08 1s6wA9 CYS 5 HB3 0.22 0.10 -0.44 -0.04 2.97 2.81 1s6wA9 CYS 6 H -0.03 0.22 0.06 -0.55 8.50 8.20 1s6wA9 CYS 6 HA -0.12 0.22 0.95 -0.75 4.58 4.88 1s6wA9 CYS 6 HB2 -0.02 -0.03 0.14 -0.04 2.97 3.01 1s6wA9 CYS 6 HB3 -0.03 0.05 0.23 -0.04 2.97 3.17 1s6wA9 ASN 7 H -0.07 0.17 -0.66 -0.55 8.53 7.42 1s6wA9 ASN 7 HA -0.03 0.09 0.37 -0.75 4.76 4.43 1s6wA9 ASN 7 HB2 0.00 0.15 -0.44 -0.04 2.88 2.55 1s6wA9 ASN 7 HB3 0.03 -0.03 0.02 -0.04 2.79 2.78 1s6wA9 ASN 7 HD21 -0.01 0.11 0.13 -0.04 7.03 7.22 1s6wA9 ASN 7 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 1s6wA9 CYS 8 H -0.08 0.09 0.08 -0.55 8.50 8.04 1s6wA9 CYS 8 HA -0.15 0.21 0.78 -0.75 4.58 4.67 1s6wA9 CYS 8 HB2 -0.17 0.07 0.02 -0.04 2.97 2.85 1s6wA9 CYS 8 HB3 -0.15 -0.04 -0.05 -0.04 2.97 2.69 1s6wA9 CYS 9 H -0.06 0.03 0.12 -0.55 8.50 8.04 1s6wA9 CYS 9 HA -0.05 0.24 0.68 -0.75 4.58 4.70 1s6wA9 CYS 9 HB2 -0.04 -0.07 -0.11 -0.04 2.97 2.71 1s6wA9 CYS 9 HB3 -0.04 0.08 0.00 -0.04 2.97 2.97 1s6wA9 PRO 10 HA -0.02 0.09 0.39 -0.51 4.44 4.39 1s6wA9 PRO 10 HB2 -0.01 0.04 0.24 -0.04 2.28 2.50 1s6wA9 PRO 10 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1s6wA9 PRO 10 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1s6wA9 PRO 10 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1s6wA9 PRO 10 HD2 -0.03 0.12 0.13 -0.04 3.68 3.86 1s6wA9 PRO 10 HD3 -0.03 0.16 0.11 -0.04 3.65 3.85 1s6wA9 ASN 11 H -0.03 0.65 -0.37 -0.55 8.53 8.24 1s6wA9 ASN 11 HA -0.02 0.12 0.48 -0.75 4.76 4.59 1s6wA9 ASN 11 HB2 -0.02 0.04 -0.50 -0.04 2.88 2.36 1s6wA9 ASN 11 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1s6wA9 ASN 11 HD21 -0.01 -0.03 0.12 -0.04 7.03 7.07 1s6wA9 ASN 11 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1s6wA9 MET 12 H -0.02 0.25 0.14 -0.55 8.47 8.29 1s6wA9 MET 12 HA -0.02 0.16 0.78 -0.75 4.52 4.68 1s6wA9 MET 12 HB2 -0.05 -0.01 -0.09 -0.04 2.15 1.96 1s6wA9 MET 12 HB3 -0.05 0.01 -0.10 -0.04 2.03 1.85 1s6wA9 MET 12 HG2 -0.03 0.15 0.06 -0.04 2.63 2.77 1s6wA9 MET 12 HG3 -0.06 -0.04 -0.10 -0.04 2.56 2.31 1s6wA9 MET 12 HE3 -0.01 0.03 -0.04 -0.04 2.10 2.03 1s6wA9 SER 13 H -0.02 0.17 0.03 -0.55 8.46 8.10 1s6wA9 SER 13 HA -0.01 0.23 0.82 -0.75 4.49 4.77 1s6wA9 SER 13 HB2 -0.00 0.02 0.21 -0.04 3.95 4.13 1s6wA9 SER 13 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1s6wA9 GLY 14 H -0.03 0.13 -0.36 -0.55 8.43 7.63 1s6wA9 GLY 14 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 1s6wA9 GLY 14 HA3 -0.00 0.02 0.43 -0.51 4.01 3.94 1s6wA9 CYS 15 H -0.03 0.19 0.13 -0.55 8.50 8.25 1s6wA9 CYS 15 HA -0.25 0.21 0.88 -0.75 4.58 4.66 1s6wA9 CYS 15 HB2 -0.00 -0.03 -0.01 -0.04 2.97 2.89 1s6wA9 CYS 15 HB3 -0.77 0.03 -0.17 -0.04 2.97 2.02 1s6wA9 GLY 16 H -0.54 0.72 0.35 -0.55 8.43 8.42 1s6wA9 GLY 16 HA2 -0.28 0.18 0.81 -0.51 4.01 4.22 1s6wA9 GLY 16 HA3 -0.21 0.02 0.31 -0.51 4.01 3.63 1s6wA9 VAL 17 H 0.03 0.13 0.15 -0.55 8.24 8.01 1s6wA9 VAL 17 HA 0.24 0.09 0.54 -0.75 4.13 4.24 1s6wA9 VAL 17 HB 0.06 -0.01 0.15 -0.04 2.12 2.28 1s6wA9 VAL 17 HG13 0.09 0.00 -0.15 -0.04 0.97 0.87 1s6wA9 VAL 17 HG23 0.24 -0.00 -0.01 -0.04 0.95 1.14 1s6wA9 CYS 18 H 0.07 0.96 0.41 -0.55 8.50 9.40 1s6wA9 CYS 18 HA -0.20 0.10 0.94 -0.75 4.58 4.66 1s6wA9 CYS 18 HB2 0.01 0.03 0.04 -0.04 2.97 3.01 1s6wA9 CYS 18 HB3 -0.67 0.07 -0.02 -0.04 2.97 2.31 1s6wA9 CYS 19 H -0.16 0.10 0.17 -0.55 8.50 8.06 1s6wA9 CYS 19 HA 0.11 0.12 0.98 -0.75 4.58 5.03 1s6wA9 CYS 19 HB2 -0.03 -0.08 0.17 -0.04 2.97 2.99 1s6wA9 CYS 19 HB3 0.03 0.21 0.12 -0.04 2.97 3.29 1s6wA9 ARG 20 H -0.18 -0.02 0.19 -0.55 8.46 7.90 1s6wA9 ARG 20 HA 0.13 0.21 0.83 -0.75 4.34 4.76 1s6wA9 ARG 20 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 1s6wA9 ARG 20 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1s6wA9 ARG 20 HG2 -0.17 -0.04 0.14 -0.04 1.67 1.56 1s6wA9 ARG 20 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.57 1s6wA9 ARG 20 HD2 -0.05 -0.07 0.09 -0.04 3.22 3.15 1s6wA9 ARG 20 HD3 -0.07 0.01 0.07 -0.04 3.22 3.18 1s6wA9 PHE 21 H 0.25 0.21 0.05 -0.55 8.34 8.29 1s6wA9 PHE 21 HA -0.01 0.26 0.68 -0.75 4.62 4.80 1s6wA9 PHE 21 HB2 -0.00 -0.00 0.01 -0.04 3.15 3.12 1s6wA9 PHE 21 HB3 -0.01 0.02 0.02 -0.04 3.06 3.05 1s6wA9 PHE 21 HD2 -0.01 -0.01 -0.22 -0.04 7.28 7.01 1s6wA9 PHE 21 HE2 -0.00 0.05 -0.25 -0.04 7.38 7.14 1s6wA9 PHE 21 HZ 0.01 0.04 -0.17 -0.04 7.32 7.16