============================================================================= 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 0.074 -7.244 -1.632 -99.200 -91.000 PHE 21 1.000 -5.511 2.177 -3.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6wA12 GLY 1 HA2 0.03 -0.07 0.17 -0.51 4.01 3.64 1s6wA12 GLY 1 HA3 0.04 -0.03 0.13 -0.51 4.01 3.64 1s6wA12 CYS 2 H 0.05 0.11 0.11 -0.55 8.50 8.21 1s6wA12 CYS 2 HA 0.08 0.26 0.93 -0.75 4.58 5.09 1s6wA12 CYS 2 HB2 0.04 -0.05 -0.04 -0.04 2.97 2.88 1s6wA12 CYS 2 HB3 0.06 -0.05 -0.11 -0.04 2.97 2.83 1s6wA12 ARG 3 H 0.15 0.88 0.35 -0.55 8.46 9.29 1s6wA12 ARG 3 HA 0.13 0.13 0.92 -0.75 4.34 4.77 1s6wA12 ARG 3 HB2 0.15 0.04 -0.04 -0.04 1.90 2.00 1s6wA12 ARG 3 HB3 0.21 0.02 -0.05 -0.04 1.80 1.94 1s6wA12 ARG 3 HG2 0.10 0.02 0.07 -0.04 1.67 1.82 1s6wA12 ARG 3 HG3 0.09 0.01 0.09 -0.04 1.67 1.81 1s6wA12 ARG 3 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 1s6wA12 ARG 3 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1s6wA12 PHE 4 H 0.25 0.13 0.17 -0.55 8.34 8.34 1s6wA12 PHE 4 HA 0.05 0.19 0.72 -0.75 4.62 4.81 1s6wA12 PHE 4 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 1s6wA12 PHE 4 HB3 0.03 -0.01 0.10 -0.04 3.06 3.15 1s6wA12 PHE 4 HD2 0.02 -0.03 -0.20 -0.04 7.28 7.03 1s6wA12 PHE 4 HE2 0.01 -0.03 -0.13 -0.04 7.38 7.19 1s6wA12 PHE 4 HZ 0.01 0.08 -0.18 -0.04 7.32 7.19 1s6wA12 CYS 5 H -0.41 0.74 0.47 -0.55 8.50 8.74 1s6wA12 CYS 5 HA 0.03 0.17 0.76 -0.75 4.58 4.79 1s6wA12 CYS 5 HB2 0.25 0.02 0.02 -0.04 2.97 3.23 1s6wA12 CYS 5 HB3 0.27 0.10 -0.35 -0.04 2.97 2.95 1s6wA12 CYS 6 H 0.01 0.21 0.09 -0.55 8.50 8.25 1s6wA12 CYS 6 HA -0.10 0.22 1.19 -0.75 4.58 5.13 1s6wA12 CYS 6 HB2 0.00 -0.03 0.17 -0.04 2.97 3.07 1s6wA12 CYS 6 HB3 -0.01 0.19 0.20 -0.04 2.97 3.31 1s6wA12 ASN 7 H -0.04 0.03 -0.27 -0.55 8.53 7.70 1s6wA12 ASN 7 HA -0.02 0.13 0.37 -0.75 4.76 4.49 1s6wA12 ASN 7 HB2 0.02 0.00 -0.57 -0.04 2.88 2.30 1s6wA12 ASN 7 HB3 0.05 -0.00 0.07 -0.04 2.79 2.86 1s6wA12 ASN 7 HD21 0.01 0.05 0.06 -0.04 7.03 7.10 1s6wA12 ASN 7 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1s6wA12 CYS 8 H -0.09 0.09 0.07 -0.55 8.50 8.03 1s6wA12 CYS 8 HA -0.21 0.15 0.51 -0.75 4.58 4.28 1s6wA12 CYS 8 HB2 -0.24 0.04 0.08 -0.04 2.97 2.81 1s6wA12 CYS 8 HB3 -0.18 -0.04 0.05 -0.04 2.97 2.75 1s6wA12 CYS 9 H -0.07 0.06 0.03 -0.55 8.50 7.97 1s6wA12 CYS 9 HA -0.05 0.26 0.66 -0.75 4.58 4.70 1s6wA12 CYS 9 HB2 -0.05 -0.14 -0.08 -0.04 2.97 2.66 1s6wA12 CYS 9 HB3 -0.05 0.09 0.01 -0.04 2.97 2.97 1s6wA12 PRO 10 HA -0.02 0.11 0.32 -0.51 4.44 4.34 1s6wA12 PRO 10 HB2 -0.01 0.04 0.21 -0.04 2.28 2.47 1s6wA12 PRO 10 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1s6wA12 PRO 10 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 1s6wA12 PRO 10 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 1s6wA12 PRO 10 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 1s6wA12 PRO 10 HD3 -0.02 0.19 0.11 -0.04 3.65 3.89 1s6wA12 ASN 11 H -0.03 0.63 0.00 -0.55 8.53 8.59 1s6wA12 ASN 11 HA -0.02 0.15 0.62 -0.75 4.76 4.76 1s6wA12 ASN 11 HB2 -0.03 -0.09 -0.21 -0.04 2.88 2.51 1s6wA12 ASN 11 HB3 -0.02 -0.01 -0.11 -0.04 2.79 2.61 1s6wA12 ASN 11 HD21 -0.01 -0.05 0.08 -0.04 7.03 7.01 1s6wA12 ASN 11 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.68 1s6wA12 MET 12 H -0.04 0.12 0.08 -0.55 8.47 8.08 1s6wA12 MET 12 HA -0.02 0.07 0.43 -0.75 4.52 4.25 1s6wA12 MET 12 HB2 -0.06 -0.05 0.17 -0.04 2.15 2.17 1s6wA12 MET 12 HB3 -0.06 -0.02 -0.04 -0.04 2.03 1.87 1s6wA12 MET 12 HG2 -0.04 0.01 -0.04 -0.04 2.63 2.52 1s6wA12 MET 12 HG3 -0.06 -0.01 -0.05 -0.04 2.56 2.40 1s6wA12 MET 12 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1s6wA12 SER 13 H -0.01 0.24 0.18 -0.55 8.46 8.32 1s6wA12 SER 13 HA -0.01 0.12 0.44 -0.75 4.49 4.28 1s6wA12 SER 13 HB2 -0.01 0.02 0.19 -0.04 3.95 4.12 1s6wA12 SER 13 HB3 -0.00 -0.02 0.26 -0.04 3.93 4.13 1s6wA12 GLY 14 H -0.03 0.58 -0.49 -0.55 8.43 7.95 1s6wA12 GLY 14 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 1s6wA12 GLY 14 HA3 0.00 -0.03 0.36 -0.51 4.01 3.84 1s6wA12 CYS 15 H -0.00 0.20 0.15 -0.55 8.50 8.29 1s6wA12 CYS 15 HA -0.20 0.24 1.04 -0.75 4.58 4.90 1s6wA12 CYS 15 HB2 0.17 -0.03 0.01 -0.04 2.97 3.08 1s6wA12 CYS 15 HB3 -0.22 0.01 -0.11 -0.04 2.97 2.61 1s6wA12 GLY 16 H -0.65 0.80 0.42 -0.55 8.43 8.45 1s6wA12 GLY 16 HA2 -0.36 0.12 0.59 -0.51 4.01 3.84 1s6wA12 GLY 16 HA3 -0.24 0.01 0.34 -0.51 4.01 3.62 1s6wA12 VAL 17 H -0.04 0.13 0.15 -0.55 8.24 7.93 1s6wA12 VAL 17 HA 0.08 0.10 0.50 -0.75 4.13 4.06 1s6wA12 VAL 17 HB 0.02 -0.02 0.14 -0.04 2.12 2.23 1s6wA12 VAL 17 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 1s6wA12 VAL 17 HG23 0.21 0.01 -0.02 -0.04 0.95 1.12 1s6wA12 CYS 18 H 0.01 1.04 0.41 -0.55 8.50 9.41 1s6wA12 CYS 18 HA -0.21 0.08 0.93 -0.75 4.58 4.63 1s6wA12 CYS 18 HB2 0.02 0.07 0.07 -0.04 2.97 3.09 1s6wA12 CYS 18 HB3 -0.78 0.09 -0.02 -0.04 2.97 2.22 1s6wA12 CYS 19 H -0.17 0.10 0.17 -0.55 8.50 8.05 1s6wA12 CYS 19 HA 0.05 0.21 0.96 -0.75 4.58 5.04 1s6wA12 CYS 19 HB2 -0.05 -0.08 0.17 -0.04 2.97 2.97 1s6wA12 CYS 19 HB3 -0.01 0.04 0.02 -0.04 2.97 2.98 1s6wA12 ARG 20 H -0.18 0.00 0.19 -0.55 8.46 7.91 1s6wA12 ARG 20 HA 0.12 0.22 0.84 -0.75 4.34 4.76 1s6wA12 ARG 20 HB2 -0.08 0.00 0.07 -0.04 1.90 1.85 1s6wA12 ARG 20 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1s6wA12 ARG 20 HG2 0.02 0.14 -0.27 -0.04 1.67 1.52 1s6wA12 ARG 20 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.54 1s6wA12 ARG 20 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1s6wA12 ARG 20 HD3 0.02 0.02 0.00 -0.04 3.22 3.21 1s6wA12 PHE 21 H 0.22 0.12 0.05 -0.55 8.34 8.18 1s6wA12 PHE 21 HA -0.01 0.26 0.67 -0.75 4.62 4.79 1s6wA12 PHE 21 HB2 -0.01 -0.00 0.01 -0.04 3.15 3.12 1s6wA12 PHE 21 HB3 -0.01 0.03 0.02 -0.04 3.06 3.06 1s6wA12 PHE 21 HD2 -0.01 -0.01 -0.22 -0.04 7.28 7.00 1s6wA12 PHE 21 HE2 -0.01 0.04 -0.23 -0.04 7.38 7.13 1s6wA12 PHE 21 HZ -0.01 0.03 -0.18 -0.04 7.32 7.12