============================================================================= 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 -0.285 -7.330 -1.416 -99.200 -91.000 PHE 21 1.000 -7.290 1.483 -3.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6wA5 GLY 1 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 1s6wA5 GLY 1 HA3 0.03 -0.04 0.20 -0.51 4.01 3.70 1s6wA5 CYS 2 H 0.05 0.20 0.13 -0.55 8.50 8.33 1s6wA5 CYS 2 HA 0.17 0.15 0.77 -0.75 4.58 4.92 1s6wA5 CYS 2 HB2 0.07 -0.04 -0.07 -0.04 2.97 2.89 1s6wA5 CYS 2 HB3 0.10 -0.04 -0.16 -0.04 2.97 2.83 1s6wA5 ARG 3 H 0.27 0.73 0.34 -0.55 8.46 9.25 1s6wA5 ARG 3 HA 0.11 0.14 0.89 -0.75 4.34 4.72 1s6wA5 ARG 3 HB2 -0.10 -0.00 -0.20 -0.04 1.90 1.56 1s6wA5 ARG 3 HB3 0.18 0.02 -0.01 -0.04 1.80 1.95 1s6wA5 ARG 3 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.54 1s6wA5 ARG 3 HG3 0.10 0.07 0.08 -0.04 1.67 1.89 1s6wA5 ARG 3 HD2 0.01 0.12 0.13 -0.04 3.22 3.43 1s6wA5 ARG 3 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.15 1s6wA5 PHE 4 H 0.24 0.14 0.17 -0.55 8.34 8.34 1s6wA5 PHE 4 HA 0.06 0.12 0.66 -0.75 4.62 4.70 1s6wA5 PHE 4 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 1s6wA5 PHE 4 HB3 0.03 0.01 0.04 -0.04 3.06 3.10 1s6wA5 PHE 4 HD2 0.02 -0.02 -0.18 -0.04 7.28 7.06 1s6wA5 PHE 4 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1s6wA5 PHE 4 HZ 0.01 0.09 -0.11 -0.04 7.32 7.27 1s6wA5 CYS 5 H -0.39 0.94 0.50 -0.55 8.50 9.00 1s6wA5 CYS 5 HA 0.06 0.15 0.77 -0.75 4.58 4.81 1s6wA5 CYS 5 HB2 0.02 -0.01 0.07 -0.04 2.97 3.02 1s6wA5 CYS 5 HB3 0.13 0.10 -0.22 -0.04 2.97 2.94 1s6wA5 CYS 6 H 0.01 0.20 0.13 -0.55 8.50 8.29 1s6wA5 CYS 6 HA -0.06 0.27 1.21 -0.75 4.58 5.25 1s6wA5 CYS 6 HB2 0.02 -0.04 0.15 -0.04 2.97 3.06 1s6wA5 CYS 6 HB3 0.01 0.10 0.19 -0.04 2.97 3.24 1s6wA5 ASN 7 H -0.06 0.08 -0.37 -0.55 8.53 7.63 1s6wA5 ASN 7 HA -0.04 0.04 0.45 -0.75 4.76 4.46 1s6wA5 ASN 7 HB2 -0.01 0.27 -0.02 -0.04 2.88 3.08 1s6wA5 ASN 7 HB3 -0.01 -0.07 -0.01 -0.04 2.79 2.66 1s6wA5 ASN 7 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 1s6wA5 ASN 7 HD22 -0.02 -0.00 -0.09 -0.04 7.74 7.59 1s6wA5 CYS 8 H -0.06 0.07 0.13 -0.55 8.50 8.08 1s6wA5 CYS 8 HA -0.11 0.23 0.83 -0.75 4.58 4.78 1s6wA5 CYS 8 HB2 -0.16 0.01 0.03 -0.04 2.97 2.81 1s6wA5 CYS 8 HB3 -0.12 -0.04 -0.22 -0.04 2.97 2.54 1s6wA5 CYS 9 H -0.06 0.05 0.20 -0.55 8.50 8.14 1s6wA5 CYS 9 HA -0.05 0.24 0.72 -0.75 4.58 4.74 1s6wA5 CYS 9 HB2 -0.05 -0.05 -0.11 -0.04 2.97 2.72 1s6wA5 CYS 9 HB3 -0.05 0.08 -0.00 -0.04 2.97 2.96 1s6wA5 PRO 10 HA -0.02 0.07 0.39 -0.51 4.44 4.36 1s6wA5 PRO 10 HB2 -0.02 0.04 0.23 -0.04 2.28 2.50 1s6wA5 PRO 10 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 1s6wA5 PRO 10 HG2 -0.02 0.05 0.07 -0.04 2.03 2.08 1s6wA5 PRO 10 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 1s6wA5 PRO 10 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 1s6wA5 PRO 10 HD3 -0.03 0.16 0.13 -0.04 3.65 3.87 1s6wA5 ASN 11 H -0.03 0.61 0.02 -0.55 8.53 8.58 1s6wA5 ASN 11 HA -0.02 0.12 0.50 -0.75 4.76 4.61 1s6wA5 ASN 11 HB2 -0.03 -0.05 -0.57 -0.04 2.88 2.20 1s6wA5 ASN 11 HB3 -0.03 -0.00 -0.04 -0.04 2.79 2.67 1s6wA5 ASN 11 HD21 -0.02 0.31 0.22 -0.04 7.03 7.50 1s6wA5 ASN 11 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 1s6wA5 MET 12 H -0.03 0.11 0.02 -0.55 8.47 8.03 1s6wA5 MET 12 HA -0.02 0.09 0.41 -0.75 4.52 4.25 1s6wA5 MET 12 HB2 -0.04 0.24 -0.32 -0.04 2.15 1.99 1s6wA5 MET 12 HB3 -0.05 -0.07 0.02 -0.04 2.03 1.89 1s6wA5 MET 12 HG2 -0.04 -0.11 -0.20 -0.04 2.63 2.23 1s6wA5 MET 12 HG3 -0.02 0.05 -0.00 -0.04 2.56 2.54 1s6wA5 MET 12 HE3 -0.11 -0.03 -0.15 -0.04 2.10 1.76 1s6wA5 SER 13 H -0.01 0.17 0.01 -0.55 8.46 8.08 1s6wA5 SER 13 HA -0.02 0.13 0.53 -0.75 4.49 4.39 1s6wA5 SER 13 HB2 -0.00 0.01 0.22 -0.04 3.95 4.14 1s6wA5 SER 13 HB3 -0.01 0.05 0.16 -0.04 3.93 4.09 1s6wA5 GLY 14 H -0.02 0.55 -0.23 -0.55 8.43 8.18 1s6wA5 GLY 14 HA2 0.01 0.11 0.53 -0.51 4.01 4.15 1s6wA5 GLY 14 HA3 0.00 -0.05 0.29 -0.51 4.01 3.75 1s6wA5 CYS 15 H 0.02 0.18 0.15 -0.55 8.50 8.30 1s6wA5 CYS 15 HA -0.11 0.28 1.06 -0.75 4.58 5.06 1s6wA5 CYS 15 HB2 0.21 -0.04 0.06 -0.04 2.97 3.16 1s6wA5 CYS 15 HB3 0.25 0.01 -0.09 -0.04 2.97 3.09 1s6wA5 GLY 16 H -0.56 0.87 0.43 -0.55 8.43 8.63 1s6wA5 GLY 16 HA2 -0.79 0.09 0.59 -0.51 4.01 3.39 1s6wA5 GLY 16 HA3 -0.34 0.04 0.30 -0.51 4.01 3.50 1s6wA5 VAL 17 H -0.21 0.14 0.15 -0.55 8.24 7.78 1s6wA5 VAL 17 HA -0.08 0.11 0.60 -0.75 4.13 4.01 1s6wA5 VAL 17 HB 0.30 -0.02 0.02 -0.04 2.12 2.37 1s6wA5 VAL 17 HG13 0.04 -0.00 0.08 -0.04 0.97 1.05 1s6wA5 VAL 17 HG23 0.12 0.02 -0.23 -0.04 0.95 0.81 1s6wA5 CYS 18 H 0.03 1.03 0.49 -0.55 8.50 9.50 1s6wA5 CYS 18 HA -0.06 0.15 0.91 -0.75 4.58 4.82 1s6wA5 CYS 18 HB2 -0.24 -0.07 0.05 -0.04 2.97 2.68 1s6wA5 CYS 18 HB3 -0.14 -0.00 -0.12 -0.04 2.97 2.67 1s6wA5 CYS 19 H -0.07 0.16 0.12 -0.55 8.50 8.17 1s6wA5 CYS 19 HA 0.25 0.20 0.93 -0.75 4.58 5.20 1s6wA5 CYS 19 HB2 0.02 -0.03 0.10 -0.04 2.97 3.01 1s6wA5 CYS 19 HB3 0.08 0.21 0.23 -0.04 2.97 3.45 1s6wA5 ARG 20 H -0.45 0.10 -0.12 -0.55 8.46 7.43 1s6wA5 ARG 20 HA -0.12 0.14 0.87 -0.75 4.34 4.48 1s6wA5 ARG 20 HB2 -0.14 0.02 0.02 -0.04 1.90 1.76 1s6wA5 ARG 20 HB3 -0.29 -0.04 0.16 -0.04 1.80 1.59 1s6wA5 ARG 20 HG2 -0.23 0.03 -0.08 -0.04 1.67 1.35 1s6wA5 ARG 20 HG3 -0.14 -0.02 -0.13 -0.04 1.67 1.33 1s6wA5 ARG 20 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.08 1s6wA5 ARG 20 HD3 -0.09 -0.02 0.00 -0.04 3.22 3.07 1s6wA5 PHE 21 H 0.04 0.18 0.01 -0.55 8.34 8.02 1s6wA5 PHE 21 HA -0.00 0.22 0.58 -0.75 4.62 4.66 1s6wA5 PHE 21 HB2 -0.00 0.03 -0.08 -0.04 3.15 3.06 1s6wA5 PHE 21 HB3 0.00 0.01 -0.00 -0.04 3.06 3.03 1s6wA5 PHE 21 HD2 -0.00 0.02 -0.22 -0.04 7.28 7.04 1s6wA5 PHE 21 HE2 -0.00 0.06 -0.05 -0.04 7.38 7.35 1s6wA5 PHE 21 HZ -0.00 0.00 -0.12 -0.04 7.32 7.16