============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 11 0.840 -0.638 6.107 -4.179 -99.200 -91.000 TYR 19 0.840 -12.018 3.559 -2.408 -99.200 -91.000 TYR 24 0.840 -4.461 -2.110 -5.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA20 CYS 1 HA 0.02 0.00 0.18 -0.75 4.58 4.02 1omcA20 CYS 1 HB2 0.02 -0.07 -0.19 -0.04 2.97 2.69 1omcA20 CYS 1 HB3 0.02 0.03 -0.06 -0.04 2.97 2.91 1omcA20 LYS 2 H 0.01 0.61 0.33 -0.55 8.42 8.82 1omcA20 LYS 2 HA 0.01 -0.01 0.63 -0.75 4.32 4.19 1omcA20 LYS 2 HB2 0.00 -0.00 -0.01 -0.04 1.87 1.82 1omcA20 LYS 2 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 1omcA20 LYS 2 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 1omcA20 LYS 2 HG3 -0.00 0.08 0.12 -0.04 1.46 1.62 1omcA20 LYS 2 HD2 -0.02 -0.11 -0.00 -0.04 1.69 1.53 1omcA20 LYS 2 HD3 -0.01 0.07 0.01 -0.04 1.68 1.71 1omcA20 LYS 2 HE2 -0.02 0.02 0.05 -0.04 2.99 3.00 1omcA20 LYS 2 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1omcA20 SER 3 H 0.01 0.12 0.19 -0.55 8.46 8.24 1omcA20 SER 3 HA 0.02 0.13 0.28 -0.75 4.49 4.16 1omcA20 SER 3 HB2 0.01 -0.05 0.10 -0.04 3.95 3.98 1omcA20 SER 3 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1omcA20 GLY 5 H 0.03 0.55 -0.04 -0.55 8.43 8.43 1omcA20 GLY 5 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 1omcA20 GLY 5 HA3 0.01 -0.11 0.07 -0.51 4.01 3.48 1omcA20 SER 6 H 0.00 0.52 0.65 -0.55 8.46 9.09 1omcA20 SER 6 HA -0.01 -0.05 0.23 -0.75 4.49 3.91 1omcA20 SER 6 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 1omcA20 SER 6 HB3 -0.01 0.05 0.02 -0.04 3.93 3.94 1omcA20 SER 7 H -0.01 0.06 0.18 -0.55 8.46 8.14 1omcA20 SER 7 HA -0.04 0.22 0.65 -0.75 4.49 4.56 1omcA20 SER 7 HB2 -0.03 0.06 0.08 -0.04 3.95 4.02 1omcA20 SER 7 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1omcA20 CYS 8 H -0.06 0.87 0.42 -0.55 8.50 9.19 1omcA20 CYS 8 HA -0.05 0.12 0.71 -0.75 4.58 4.62 1omcA20 CYS 8 HB2 -0.07 -0.17 0.04 -0.04 2.97 2.72 1omcA20 CYS 8 HB3 -0.06 0.10 -0.14 -0.04 2.97 2.82 1omcA20 SER 9 H -0.08 0.14 0.08 -0.55 8.46 8.06 1omcA20 SER 9 HA -0.09 0.29 0.60 -0.75 4.49 4.53 1omcA20 SER 9 HB2 -0.06 0.14 0.03 -0.04 3.95 4.02 1omcA20 SER 9 HB3 -0.07 0.01 0.09 -0.04 3.93 3.91 1omcA20 THR 11 H -0.19 0.16 0.09 -0.55 8.28 7.79 1omcA20 THR 11 HA -0.14 0.01 0.32 -0.75 4.39 3.83 1omcA20 THR 11 HB -0.03 0.04 -0.03 -0.04 4.32 4.26 1omcA20 THR 11 HG23 -0.05 0.00 0.06 -0.04 1.22 1.19 1omcA20 SER 12 H -0.16 0.11 -1.23 -0.55 8.46 6.63 1omcA20 SER 12 HA 0.02 0.18 0.71 -0.75 4.49 4.64 1omcA20 SER 12 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.87 1omcA20 SER 12 HB3 -0.01 0.05 0.09 -0.04 3.93 4.01 1omcA20 TYR 13 H -0.36 0.20 0.20 -0.55 8.29 7.79 1omcA20 TYR 13 HA -0.02 -0.06 0.21 -0.75 4.56 3.94 1omcA20 TYR 13 HB2 -0.00 0.14 -0.17 -0.04 3.06 2.98 1omcA20 TYR 13 HB3 0.00 -0.01 0.22 -0.04 2.98 3.15 1omcA20 TYR 13 HD2 -0.01 -0.06 -0.06 -0.04 7.15 6.98 1omcA20 TYR 13 HE2 -0.01 0.08 0.02 -0.04 6.85 6.89 1omcA20 ASN 14 H -0.02 0.04 -0.19 -0.55 8.53 7.81 1omcA20 ASN 14 HA 0.03 0.18 -0.02 -0.75 4.76 4.20 1omcA20 ASN 14 HB2 0.00 0.01 0.20 -0.04 2.88 3.05 1omcA20 ASN 14 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 1omcA20 ASN 14 HD21 -0.07 -1.03 0.20 -0.04 7.03 6.08 1omcA20 ASN 14 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 1omcA20 CYS 15 H 0.06 0.64 -0.01 -0.55 8.50 8.64 1omcA20 CYS 15 HA 0.02 0.21 0.56 -0.75 4.58 4.62 1omcA20 CYS 15 HB2 0.06 -0.14 -0.50 -0.04 2.97 2.34 1omcA20 CYS 15 HB3 0.04 0.04 -0.39 -0.04 2.97 2.61 1omcA20 CYS 16 H 0.03 0.60 0.08 -0.55 8.50 8.67 1omcA20 CYS 16 HA 0.03 0.08 0.20 -0.75 4.58 4.14 1omcA20 CYS 16 HB2 0.04 -0.08 0.17 -0.04 2.97 3.06 1omcA20 CYS 16 HB3 0.03 0.01 0.07 -0.04 2.97 3.04 1omcA20 ARG 17 H 0.07 0.15 -0.03 -0.55 8.46 8.10 1omcA20 ARG 17 HA 0.07 0.12 0.38 -0.75 4.34 4.15 1omcA20 ARG 17 HB2 0.11 0.42 0.11 -0.04 1.90 2.49 1omcA20 ARG 17 HB3 0.09 -0.07 0.20 -0.04 1.80 1.98 1omcA20 ARG 17 HG2 0.04 0.00 -0.02 -0.04 1.67 1.65 1omcA20 ARG 17 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 1omcA20 ARG 17 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1omcA20 ARG 17 HD3 0.05 0.09 0.02 -0.04 3.22 3.34 1omcA20 SER 18 H 0.10 0.48 -0.73 -0.55 8.46 7.76 1omcA20 SER 18 HA 0.15 0.13 0.28 -0.75 4.49 4.29 1omcA20 SER 18 HB2 0.11 0.04 -0.01 -0.04 3.95 4.04 1omcA20 SER 18 HB3 0.30 0.13 0.18 -0.04 3.93 4.51 1omcA20 CYS 19 H 0.28 0.16 0.06 -0.55 8.50 8.46 1omcA20 CYS 19 HA -0.22 0.17 0.56 -0.75 4.58 4.33 1omcA20 CYS 19 HB2 -0.04 -0.05 -0.25 -0.04 2.97 2.59 1omcA20 CYS 19 HB3 -0.16 -0.03 -0.15 -0.04 2.97 2.59 1omcA20 ASN 20 H -0.53 0.79 0.04 -0.55 8.53 8.29 1omcA20 ASN 20 HA -0.28 0.18 0.41 -0.75 4.76 4.31 1omcA20 ASN 20 HB2 -0.75 0.13 0.00 -0.04 2.88 2.22 1omcA20 ASN 20 HB3 -0.23 -0.06 0.09 -0.04 2.79 2.54 1omcA20 ASN 20 HD21 0.22 0.08 -0.06 -0.04 7.03 7.23 1omcA20 ASN 20 HD22 0.20 0.02 -0.06 -0.04 7.74 7.86 1omcA20 TYR 22 H -0.06 0.15 0.10 -0.55 8.29 7.93 1omcA20 TYR 22 HA -0.01 0.00 0.34 -0.75 4.56 4.14 1omcA20 TYR 22 HB2 0.01 -0.06 -0.10 -0.04 3.06 2.87 1omcA20 TYR 22 HB3 0.00 0.03 -0.13 -0.04 2.98 2.84 1omcA20 TYR 22 HD2 0.03 -0.01 0.04 -0.04 7.15 7.16 1omcA20 TYR 22 HE2 0.03 0.01 0.02 -0.04 6.85 6.87 1omcA20 THR 23 H 0.05 0.15 -0.76 -0.55 8.28 7.17 1omcA20 THR 23 HA 0.03 0.20 0.71 -0.75 4.39 4.58 1omcA20 THR 23 HB 0.01 0.05 0.06 -0.04 4.32 4.40 1omcA20 THR 23 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.15 1omcA20 LYS 24 H -0.06 0.26 0.22 -0.55 8.42 8.28 1omcA20 LYS 24 HA -0.11 -0.04 0.15 -0.75 4.32 3.57 1omcA20 LYS 24 HB2 -0.04 0.21 0.09 -0.04 1.87 2.09 1omcA20 LYS 24 HB3 -0.06 0.07 0.25 -0.04 1.79 2.00 1omcA20 LYS 24 HG2 -0.08 -0.09 -0.04 -0.04 1.46 1.21 1omcA20 LYS 24 HG3 -0.05 0.00 -0.27 -0.04 1.46 1.11 1omcA20 LYS 24 HD2 -0.05 0.07 0.05 -0.04 1.69 1.72 1omcA20 LYS 24 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 1omcA20 LYS 24 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1omcA20 LYS 24 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.93 1omcA20 ARG 25 H -0.10 0.06 -0.23 -0.55 8.46 7.63 1omcA20 ARG 25 HA -0.06 0.34 0.45 -0.75 4.34 4.32 1omcA20 ARG 25 HB2 -0.05 -0.14 -0.08 -0.04 1.90 1.59 1omcA20 ARG 25 HB3 -0.03 0.18 -0.14 -0.04 1.80 1.76 1omcA20 ARG 25 HG2 -0.02 0.09 -0.18 -0.04 1.67 1.52 1omcA20 ARG 25 HG3 -0.03 0.14 -0.28 -0.04 1.67 1.46 1omcA20 ARG 25 HD2 -0.00 -0.10 -0.04 -0.04 3.22 3.03 1omcA20 ARG 25 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 1omcA20 CYS 26 H -0.05 0.77 -0.01 -0.55 8.50 8.66 1omcA20 CYS 26 HA -0.08 0.04 0.31 -0.75 4.58 4.09 1omcA20 CYS 26 HB2 0.01 -0.13 -1.03 -0.04 2.97 1.78 1omcA20 CYS 26 HB3 0.03 -0.01 -0.36 -0.04 2.97 2.60 1omcA20 TYR 27 H 0.08 0.76 0.05 -0.55 8.29 8.63 1omcA20 TYR 27 HA 0.03 0.08 0.24 -0.75 4.56 4.15 1omcA20 TYR 27 HB2 0.03 0.40 0.06 -0.04 3.06 3.51 1omcA20 TYR 27 HB3 0.03 -0.06 0.05 -0.04 2.98 2.96 1omcA20 TYR 27 HD2 0.05 0.11 -0.14 -0.04 7.15 7.13 1omcA20 TYR 27 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.73