============================================================================= 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 -0.620 5.725 -4.358 -99.200 -91.000 TYR 19 0.840 -11.530 4.105 -2.528 -99.200 -91.000 TYR 24 0.840 -5.110 -2.048 -5.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA1 CYS 1 HA 0.01 0.01 0.02 -0.75 4.58 3.88 1omcA1 CYS 1 HB2 0.02 -0.07 -0.36 -0.04 2.97 2.52 1omcA1 CYS 1 HB3 0.02 0.01 -0.10 -0.04 2.97 2.85 1omcA1 LYS 2 H 0.01 0.49 0.37 -0.55 8.42 8.74 1omcA1 LYS 2 HA 0.00 0.09 0.72 -0.75 4.32 4.38 1omcA1 LYS 2 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 1omcA1 LYS 2 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.77 1omcA1 LYS 2 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 1omcA1 LYS 2 HG3 -0.00 0.06 -0.03 -0.04 1.46 1.46 1omcA1 LYS 2 HD2 -0.02 -0.12 -0.09 -0.04 1.69 1.42 1omcA1 LYS 2 HD3 -0.01 0.03 -0.21 -0.04 1.68 1.45 1omcA1 LYS 2 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1omcA1 LYS 2 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1omcA1 SER 3 H 0.01 0.19 0.03 -0.55 8.46 8.13 1omcA1 SER 3 HA 0.02 0.12 0.39 -0.75 4.49 4.27 1omcA1 SER 3 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1omcA1 SER 3 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1omcA1 GLY 5 H 0.03 0.76 0.11 -0.55 8.43 8.79 1omcA1 GLY 5 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 1omcA1 GLY 5 HA3 0.02 -0.09 0.12 -0.51 4.01 3.54 1omcA1 SER 6 H 0.00 0.51 1.72 -0.55 8.46 10.15 1omcA1 SER 6 HA -0.01 -0.03 0.38 -0.75 4.49 4.08 1omcA1 SER 6 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 1omcA1 SER 6 HB3 -0.01 0.01 0.00 -0.04 3.93 3.90 1omcA1 SER 7 H -0.01 0.08 0.20 -0.55 8.46 8.18 1omcA1 SER 7 HA -0.03 0.30 0.56 -0.75 4.49 4.56 1omcA1 SER 7 HB2 -0.02 -0.06 0.24 -0.04 3.95 4.07 1omcA1 SER 7 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1omcA1 CYS 8 H -0.06 0.91 0.49 -0.55 8.50 9.30 1omcA1 CYS 8 HA -0.05 0.09 0.73 -0.75 4.58 4.60 1omcA1 CYS 8 HB2 -0.07 -0.12 -0.04 -0.04 2.97 2.71 1omcA1 CYS 8 HB3 -0.04 0.08 -0.21 -0.04 2.97 2.76 1omcA1 SER 9 H -0.07 0.14 0.07 -0.55 8.46 8.05 1omcA1 SER 9 HA -0.11 0.28 0.68 -0.75 4.49 4.58 1omcA1 SER 9 HB2 -0.10 -0.08 0.04 -0.04 3.95 3.76 1omcA1 SER 9 HB3 -0.07 0.12 0.04 -0.04 3.93 3.98 1omcA1 THR 11 H -0.23 0.15 0.09 -0.55 8.28 7.74 1omcA1 THR 11 HA -0.21 0.02 0.32 -0.75 4.39 3.76 1omcA1 THR 11 HB -0.04 0.04 -0.08 -0.04 4.32 4.20 1omcA1 THR 11 HG23 -0.06 0.01 0.06 -0.04 1.22 1.18 1omcA1 SER 12 H -0.16 0.06 -0.64 -0.55 8.46 7.17 1omcA1 SER 12 HA 0.00 0.14 0.53 -0.75 4.49 4.40 1omcA1 SER 12 HB2 -0.02 0.05 0.01 -0.04 3.95 3.94 1omcA1 SER 12 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 1omcA1 TYR 13 H -0.37 0.16 0.06 -0.55 8.29 7.59 1omcA1 TYR 13 HA -0.02 -0.09 0.25 -0.75 4.56 3.95 1omcA1 TYR 13 HB2 -0.00 0.16 -0.16 -0.04 3.06 3.02 1omcA1 TYR 13 HB3 0.00 -0.05 0.19 -0.04 2.98 3.08 1omcA1 TYR 13 HD2 -0.00 -0.09 -0.08 -0.04 7.15 6.93 1omcA1 TYR 13 HE2 -0.00 0.09 0.01 -0.04 6.85 6.90 1omcA1 ASN 14 H -0.02 0.08 -0.17 -0.55 8.53 7.86 1omcA1 ASN 14 HA 0.03 0.20 -0.01 -0.75 4.76 4.24 1omcA1 ASN 14 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 1omcA1 ASN 14 HB3 0.00 0.07 -0.04 -0.04 2.79 2.78 1omcA1 ASN 14 HD21 -0.01 0.07 0.04 -0.04 7.03 7.08 1omcA1 ASN 14 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 1omcA1 CYS 15 H 0.07 0.56 -0.15 -0.55 8.50 8.43 1omcA1 CYS 15 HA 0.02 0.11 0.73 -0.75 4.58 4.69 1omcA1 CYS 15 HB2 0.07 -0.12 -0.55 -0.04 2.97 2.33 1omcA1 CYS 15 HB3 0.04 0.09 -0.10 -0.04 2.97 2.97 1omcA1 CYS 16 H 0.03 0.62 0.26 -0.55 8.50 8.86 1omcA1 CYS 16 HA 0.03 0.12 0.70 -0.75 4.58 4.67 1omcA1 CYS 16 HB2 0.03 -0.02 0.17 -0.04 2.97 3.10 1omcA1 CYS 16 HB3 0.03 -0.01 -0.00 -0.04 2.97 2.94 1omcA1 ARG 17 H 0.05 0.14 0.01 -0.55 8.46 8.11 1omcA1 ARG 17 HA 0.07 0.11 0.66 -0.75 4.34 4.43 1omcA1 ARG 17 HB2 0.10 0.37 0.04 -0.04 1.90 2.37 1omcA1 ARG 17 HB3 0.13 -0.07 -0.06 -0.04 1.80 1.76 1omcA1 ARG 17 HG2 0.04 0.05 0.01 -0.04 1.67 1.73 1omcA1 ARG 17 HG3 0.05 -0.05 -0.10 -0.04 1.67 1.52 1omcA1 ARG 17 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.17 1omcA1 ARG 17 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1omcA1 SER 18 H 0.12 0.16 -0.03 -0.55 8.46 8.16 1omcA1 SER 18 HA 0.19 0.06 0.10 -0.75 4.49 4.09 1omcA1 SER 18 HB2 0.25 0.04 -0.16 -0.04 3.95 4.03 1omcA1 SER 18 HB3 0.07 0.07 0.03 -0.04 3.93 4.06 1omcA1 CYS 19 H 0.30 0.09 -0.02 -0.55 8.50 8.32 1omcA1 CYS 19 HA -0.11 0.06 -0.13 -0.75 4.58 3.65 1omcA1 CYS 19 HB2 -0.08 -0.07 -0.11 -0.04 2.97 2.67 1omcA1 CYS 19 HB3 -0.28 -0.02 -0.06 -0.04 2.97 2.57 1omcA1 ASN 20 H -0.42 0.64 0.23 -0.55 8.53 8.43 1omcA1 ASN 20 HA -0.41 0.15 0.50 -0.75 4.76 4.25 1omcA1 ASN 20 HB2 -1.22 0.09 0.08 -0.04 2.88 1.80 1omcA1 ASN 20 HB3 -0.29 -0.02 0.12 -0.04 2.79 2.56 1omcA1 ASN 20 HD21 0.05 0.08 -0.06 -0.04 7.03 7.07 1omcA1 ASN 20 HD22 0.19 0.03 -0.07 -0.04 7.74 7.85 1omcA1 TYR 22 H -0.10 0.13 0.10 -0.55 8.29 7.88 1omcA1 TYR 22 HA -0.01 -0.01 0.35 -0.75 4.56 4.14 1omcA1 TYR 22 HB2 0.01 -0.05 -0.08 -0.04 3.06 2.90 1omcA1 TYR 22 HB3 0.01 0.02 -0.05 -0.04 2.98 2.92 1omcA1 TYR 22 HD2 0.04 -0.01 0.05 -0.04 7.15 7.18 1omcA1 TYR 22 HE2 0.04 0.01 0.03 -0.04 6.85 6.89 1omcA1 THR 23 H 0.00 0.16 -0.70 -0.55 8.28 7.20 1omcA1 THR 23 HA 0.02 0.19 0.80 -0.75 4.39 4.65 1omcA1 THR 23 HB -0.00 0.04 0.05 -0.04 4.32 4.36 1omcA1 THR 23 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1omcA1 LYS 24 H -0.09 0.33 0.24 -0.55 8.42 8.35 1omcA1 LYS 24 HA -0.11 -0.00 0.23 -0.75 4.32 3.69 1omcA1 LYS 24 HB2 -0.05 0.16 -0.25 -0.04 1.87 1.69 1omcA1 LYS 24 HB3 -0.06 -0.02 0.28 -0.04 1.79 1.96 1omcA1 LYS 24 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 1omcA1 LYS 24 HG3 -0.09 -0.03 0.07 -0.04 1.46 1.38 1omcA1 LYS 24 HD2 -0.08 -0.04 -0.07 -0.04 1.69 1.46 1omcA1 LYS 24 HD3 -0.09 -0.05 -0.20 -0.04 1.68 1.31 1omcA1 LYS 24 HE2 -0.03 0.05 -0.30 -0.04 2.99 2.66 1omcA1 LYS 24 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 1omcA1 ARG 25 H -0.11 0.15 -0.13 -0.55 8.46 7.81 1omcA1 ARG 25 HA -0.06 0.30 0.51 -0.75 4.34 4.34 1omcA1 ARG 25 HB2 -0.05 -0.12 -0.15 -0.04 1.90 1.54 1omcA1 ARG 25 HB3 -0.03 0.08 -0.19 -0.04 1.80 1.61 1omcA1 ARG 25 HG2 -0.02 0.15 -0.14 -0.04 1.67 1.62 1omcA1 ARG 25 HG3 -0.03 0.05 -0.42 -0.04 1.67 1.23 1omcA1 ARG 25 HD2 -0.00 -0.06 -0.05 -0.04 3.22 3.06 1omcA1 ARG 25 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1omcA1 CYS 26 H -0.04 0.53 -0.09 -0.55 8.50 8.35 1omcA1 CYS 26 HA -0.07 -0.06 0.19 -0.75 4.58 3.89 1omcA1 CYS 26 HB2 0.01 -0.11 -0.87 -0.04 2.97 1.95 1omcA1 CYS 26 HB3 0.03 0.24 -0.24 -0.04 2.97 2.96 1omcA1 TYR 27 H -0.00 0.56 0.01 -0.55 8.29 8.31 1omcA1 TYR 27 HA 0.03 0.07 0.17 -0.75 4.56 4.08 1omcA1 TYR 27 HB2 0.04 0.03 -0.09 -0.04 3.06 3.00 1omcA1 TYR 27 HB3 0.03 -0.03 0.01 -0.04 2.98 2.95 1omcA1 TYR 27 HD2 0.05 0.02 -0.07 -0.04 7.15 7.10 1omcA1 TYR 27 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82