============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 21 0.840 6.450 -1.086 6.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA3 ALA 1 HA 0.00 -0.04 0.15 -0.75 4.34 3.69 1y2pA3 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1y2pA3 SER 2 H 0.00 0.12 0.06 -0.55 8.46 8.10 1y2pA3 SER 2 HA 0.00 0.09 0.66 -0.75 4.49 4.50 1y2pA3 SER 2 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 1y2pA3 SER 2 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1y2pA3 CYS 3 H 0.00 0.24 0.10 -0.55 8.50 8.29 1y2pA3 CYS 3 HA 0.00 0.17 0.84 -0.75 4.58 4.84 1y2pA3 CYS 3 HB2 0.00 0.04 -0.39 -0.04 2.97 2.58 1y2pA3 CYS 3 HB3 0.00 0.09 -0.30 -0.04 2.97 2.72 1y2pA3 ARG 4 H 0.00 -0.05 0.17 -0.55 8.46 8.04 1y2pA3 ARG 4 HA 0.00 0.24 0.67 -0.75 4.34 4.50 1y2pA3 ARG 4 HB2 0.00 -0.06 0.06 -0.04 1.90 1.87 1y2pA3 ARG 4 HB3 0.00 0.01 0.02 -0.04 1.80 1.78 1y2pA3 ARG 4 HG2 0.00 0.02 0.04 -0.04 1.67 1.69 1y2pA3 ARG 4 HG3 0.00 0.09 -0.31 -0.04 1.67 1.41 1y2pA3 ARG 4 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1y2pA3 ARG 4 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 1y2pA3 THR 5 H 0.01 -0.06 0.21 -0.55 8.28 7.89 1y2pA3 THR 5 HA 0.01 0.28 0.71 -0.75 4.39 4.63 1y2pA3 THR 5 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1y2pA3 THR 5 HG23 0.01 0.05 -0.13 -0.04 1.22 1.11 1y2pA3 PRO 6 HA 0.02 0.03 0.04 -0.51 4.44 4.02 1y2pA3 PRO 6 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 1y2pA3 PRO 6 HB3 0.03 0.41 0.09 -0.04 2.02 2.51 1y2pA3 PRO 6 HG2 0.02 0.10 0.14 -0.04 2.03 2.25 1y2pA3 PRO 6 HG3 0.02 -0.07 0.21 -0.04 2.03 2.14 1y2pA3 PRO 6 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1y2pA3 PRO 6 HD3 0.01 0.23 0.25 -0.04 3.65 4.10 1y2pA3 LYS 7 H 0.02 0.16 -0.18 -0.55 8.42 7.86 1y2pA3 LYS 7 HA 0.01 0.19 0.32 -0.75 4.32 4.08 1y2pA3 LYS 7 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1y2pA3 LYS 7 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1y2pA3 LYS 7 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.31 1y2pA3 LYS 7 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1y2pA3 LYS 7 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1y2pA3 LYS 7 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1y2pA3 LYS 7 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1y2pA3 LYS 7 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1y2pA3 ASP 8 H 0.01 0.34 -0.69 -0.55 8.40 7.51 1y2pA3 ASP 8 HA -0.00 0.12 0.47 -0.75 4.63 4.47 1y2pA3 ASP 8 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 1y2pA3 ASP 8 HB3 0.00 -0.08 0.19 -0.04 2.70 2.77 1y2pA3 CYS 9 H 0.01 0.42 -0.49 -0.55 8.50 7.88 1y2pA3 CYS 9 HA 0.00 0.19 0.79 -0.75 4.58 4.80 1y2pA3 CYS 9 HB2 0.01 0.19 0.00 -0.04 2.97 3.14 1y2pA3 CYS 9 HB3 0.01 -0.10 0.05 -0.04 2.97 2.88 1y2pA3 ALA 10 H -0.01 0.40 -0.46 -0.55 8.40 7.78 1y2pA3 ALA 10 HA -0.03 0.11 0.22 -0.75 4.34 3.88 1y2pA3 ALA 10 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1y2pA3 ASP 11 H -0.02 0.15 -0.37 -0.55 8.40 7.62 1y2pA3 ASP 11 HA -0.02 0.14 0.58 -0.75 4.63 4.57 1y2pA3 ASP 11 HB2 -0.02 -0.00 0.03 -0.04 2.71 2.68 1y2pA3 ASP 11 HB3 -0.01 0.08 0.04 -0.04 2.70 2.76 1y2pA3 PRO 12 HA -0.00 0.10 0.45 -0.51 4.44 4.48 1y2pA3 PRO 12 HB2 0.00 0.06 -0.01 -0.04 2.28 2.30 1y2pA3 PRO 12 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1y2pA3 PRO 12 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1y2pA3 PRO 12 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1y2pA3 PRO 12 HD2 -0.01 -0.15 -0.32 -0.04 3.68 3.16 1y2pA3 PRO 12 HD3 -0.01 0.14 0.08 -0.04 3.65 3.82 1y2pA3 CYS 13 H -0.00 0.76 -0.21 -0.55 8.50 8.50 1y2pA3 CYS 13 HA 0.01 -0.04 0.56 -0.75 4.58 4.36 1y2pA3 CYS 13 HB2 0.02 0.03 0.20 -0.04 2.97 3.18 1y2pA3 CYS 13 HB3 -0.00 0.12 0.23 -0.04 2.97 3.28 1y2pA3 ARG 14 H -0.02 0.36 -0.39 -0.55 8.46 7.85 1y2pA3 ARG 14 HA -0.03 -0.13 0.22 -0.75 4.34 3.64 1y2pA3 ARG 14 HB2 -0.05 0.04 -0.03 -0.04 1.90 1.82 1y2pA3 ARG 14 HB3 -0.03 0.12 0.17 -0.04 1.80 2.02 1y2pA3 ARG 14 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 1y2pA3 ARG 14 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.58 1y2pA3 ARG 14 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1y2pA3 ARG 14 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 1y2pA3 LYS 15 H -0.01 0.27 -0.59 -0.55 8.42 7.54 1y2pA3 LYS 15 HA -0.01 0.08 0.50 -0.75 4.32 4.15 1y2pA3 LYS 15 HB2 -0.01 0.10 0.11 -0.04 1.87 2.04 1y2pA3 LYS 15 HB3 -0.00 0.07 0.04 -0.04 1.79 1.86 1y2pA3 LYS 15 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1y2pA3 LYS 15 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 1y2pA3 LYS 15 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1y2pA3 LYS 15 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1y2pA3 LYS 15 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1y2pA3 LYS 15 HE3 -0.01 0.11 -0.08 -0.04 2.99 2.97 1y2pA3 GLU 16 H 0.00 0.36 -0.07 -0.55 8.60 8.35 1y2pA3 GLU 16 HA 0.00 0.06 0.49 -0.75 4.29 4.08 1y2pA3 GLU 16 HB2 0.01 -0.02 0.35 -0.04 2.09 2.39 1y2pA3 GLU 16 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1y2pA3 GLU 16 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1y2pA3 GLU 16 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.18 1y2pA3 THR 17 H 0.01 0.73 0.19 -0.55 8.28 8.66 1y2pA3 THR 17 HA 0.01 0.23 0.88 -0.75 4.39 4.76 1y2pA3 THR 17 HB 0.03 -0.09 -0.05 -0.04 4.32 4.17 1y2pA3 THR 17 HG23 0.05 0.06 -0.12 -0.04 1.22 1.17 1y2pA3 GLY 18 H 0.00 0.26 0.01 -0.55 8.43 8.15 1y2pA3 GLY 18 HA2 -0.01 0.38 0.42 -0.51 4.01 4.30 1y2pA3 GLY 18 HA3 0.00 0.10 0.69 -0.51 4.01 4.30 1y2pA3 CYS 19 H 0.01 0.10 -0.22 -0.55 8.50 7.84 1y2pA3 CYS 19 HA -0.09 0.27 0.90 -0.75 4.58 4.91 1y2pA3 CYS 19 HB2 0.15 -0.06 -0.02 -0.04 2.97 3.00 1y2pA3 CYS 19 HB3 0.20 -0.01 -0.04 -0.04 2.97 3.09 1y2pA3 PRO 20 HA -0.13 0.31 0.58 -0.51 4.44 4.69 1y2pA3 PRO 20 HB2 -0.19 -0.03 0.26 -0.04 2.28 2.27 1y2pA3 PRO 20 HB3 -0.14 0.07 0.11 -0.04 2.02 2.02 1y2pA3 PRO 20 HG2 -0.52 -0.00 0.04 -0.04 2.03 1.50 1y2pA3 PRO 20 HG3 -0.21 0.05 0.08 -0.04 2.03 1.90 1y2pA3 PRO 20 HD2 -0.63 0.06 0.12 -0.04 3.68 3.19 1y2pA3 PRO 20 HD3 -0.21 0.24 0.21 -0.04 3.65 3.85 1y2pA3 TYR 21 H -0.06 0.36 -0.61 -0.55 8.29 7.43 1y2pA3 TYR 21 HA 0.00 0.21 0.81 -0.75 4.56 4.82 1y2pA3 TYR 21 HB2 0.00 -0.01 -0.04 -0.04 3.06 2.97 1y2pA3 TYR 21 HB3 0.00 -0.06 0.13 -0.04 2.98 3.01 1y2pA3 TYR 21 HD2 0.00 0.02 -0.07 -0.04 7.15 7.07 1y2pA3 TYR 21 HE2 0.00 0.02 -0.04 -0.04 6.85 6.78 1y2pA3 GLY 22 H 0.16 0.21 0.16 -0.55 8.43 8.41 1y2pA3 GLY 22 HA2 0.06 -0.12 0.23 -0.51 4.01 3.66 1y2pA3 GLY 22 HA3 0.05 0.33 0.99 -0.51 4.01 4.87 1y2pA3 LYS 23 H 0.03 0.88 0.32 -0.55 8.42 9.09 1y2pA3 LYS 23 HA 0.02 0.04 0.71 -0.75 4.32 4.34 1y2pA3 LYS 23 HB2 0.02 -0.00 -0.26 -0.04 1.87 1.58 1y2pA3 LYS 23 HB3 0.01 -0.00 -0.13 -0.04 1.79 1.62 1y2pA3 LYS 23 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 1y2pA3 LYS 23 HG3 0.01 0.01 0.13 -0.04 1.46 1.57 1y2pA3 LYS 23 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 1y2pA3 LYS 23 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1y2pA3 LYS 23 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1y2pA3 LYS 23 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1y2pA3 CYS 24 H 0.01 0.18 0.12 -0.55 8.50 8.27 1y2pA3 CYS 24 HA 0.01 0.10 0.98 -0.75 4.58 4.91 1y2pA3 CYS 24 HB2 0.01 -0.24 -0.51 -0.04 2.97 2.19 1y2pA3 CYS 24 HB3 0.01 0.07 -0.12 -0.04 2.97 2.89 1y2pA3 MET 25 H 0.01 0.38 -0.17 -0.55 8.47 8.14 1y2pA3 MET 25 HA 0.00 0.18 0.67 -0.75 4.52 4.62 1y2pA3 MET 25 HB2 0.00 0.05 -0.10 -0.04 2.15 2.06 1y2pA3 MET 25 HB3 0.00 -0.09 -0.04 -0.04 2.03 1.87 1y2pA3 MET 25 HG2 0.00 -0.13 0.09 -0.04 2.63 2.55 1y2pA3 MET 25 HG3 0.00 0.07 0.05 -0.04 2.56 2.64 1y2pA3 MET 25 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1y2pA3 ASN 26 H 0.00 0.12 0.10 -0.55 8.53 8.21 1y2pA3 ASN 26 HA 0.00 0.08 0.34 -0.75 4.76 4.43 1y2pA3 ASN 26 HB2 0.00 -0.09 0.09 -0.04 2.88 2.84 1y2pA3 ASN 26 HB3 0.00 0.07 0.00 -0.04 2.79 2.82 1y2pA3 ASN 26 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1y2pA3 ASN 26 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1y2pA3 ARG 27 H 0.00 -0.01 -0.28 -0.55 8.46 7.62 1y2pA3 ARG 27 HA 0.00 0.26 0.47 -0.75 4.34 4.32 1y2pA3 ARG 27 HB2 0.00 -0.08 0.04 -0.04 1.90 1.82 1y2pA3 ARG 27 HB3 0.00 0.01 0.23 -0.04 1.80 2.00 1y2pA3 ARG 27 HG2 0.00 -0.01 -0.27 -0.04 1.67 1.35 1y2pA3 ARG 27 HG3 0.00 -0.06 0.02 -0.04 1.67 1.59 1y2pA3 ARG 27 HD2 0.00 0.22 0.32 -0.04 3.22 3.72 1y2pA3 ARG 27 HD3 0.00 -0.06 0.10 -0.04 3.22 3.22 1y2pA3 LYS 28 H 0.00 0.44 -0.26 -0.55 8.42 8.05 1y2pA3 LYS 28 HA 0.00 0.28 0.85 -0.75 4.32 4.70 1y2pA3 LYS 28 HB2 0.00 -0.00 -0.16 -0.04 1.87 1.66 1y2pA3 LYS 28 HB3 0.00 -0.13 -0.06 -0.04 1.79 1.56 1y2pA3 LYS 28 HG2 0.00 -0.01 0.00 -0.04 1.46 1.42 1y2pA3 LYS 28 HG3 0.00 0.03 0.14 -0.04 1.46 1.59 1y2pA3 LYS 28 HD2 0.00 0.07 0.10 -0.04 1.69 1.82 1y2pA3 LYS 28 HD3 0.00 0.10 0.19 -0.04 1.68 1.93 1y2pA3 LYS 28 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1y2pA3 LYS 28 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1y2pA3 CYS 29 H 0.00 0.28 0.20 -0.55 8.50 8.44 1y2pA3 CYS 29 HA 0.01 0.08 1.02 -0.75 4.58 4.94 1y2pA3 CYS 29 HB2 0.01 -0.03 -0.21 -0.04 2.97 2.69 1y2pA3 CYS 29 HB3 0.00 0.18 0.07 -0.04 2.97 3.18 1y2pA3 LYS 30 H 0.01 0.71 0.41 -0.55 8.42 9.00 1y2pA3 LYS 30 HA 0.01 0.15 0.76 -0.75 4.32 4.49 1y2pA3 LYS 30 HB2 0.01 -0.05 -0.16 -0.04 1.87 1.63 1y2pA3 LYS 30 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 1y2pA3 LYS 30 HG2 0.01 0.13 0.02 -0.04 1.46 1.58 1y2pA3 LYS 30 HG3 0.01 0.02 0.14 -0.04 1.46 1.59 1y2pA3 LYS 30 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.52 1y2pA3 LYS 30 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1y2pA3 LYS 30 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1y2pA3 LYS 30 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 1y2pA3 CYS 31 H 0.02 0.21 0.19 -0.55 8.50 8.37 1y2pA3 CYS 31 HA 0.04 0.21 1.07 -0.75 4.58 5.14 1y2pA3 CYS 31 HB2 0.02 0.12 0.06 -0.04 2.97 3.12 1y2pA3 CYS 31 HB3 0.02 0.03 0.08 -0.04 2.97 3.05 1y2pA3 ASN 32 H 0.07 0.25 -0.17 -0.55 8.53 8.14 1y2pA3 ASN 32 HA 0.03 0.19 0.51 -0.75 4.76 4.74 1y2pA3 ASN 32 HB2 0.05 -0.04 -0.01 -0.04 2.88 2.84 1y2pA3 ASN 32 HB3 0.13 -0.02 0.06 -0.04 2.79 2.92 1y2pA3 ASN 32 HD21 -0.10 -0.03 -0.00 -0.04 7.03 6.85 1y2pA3 ASN 32 HD22 -0.09 0.03 -0.02 -0.04 7.74 7.61 1y2pA3 ARG 33 H 0.03 0.52 -0.58 -0.55 8.46 7.87 1y2pA3 ARG 33 HA 0.03 -0.00 0.44 -0.75 4.34 4.06 1y2pA3 ARG 33 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.79 1y2pA3 ARG 33 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1y2pA3 ARG 33 HG2 0.01 0.02 -0.18 -0.04 1.67 1.49 1y2pA3 ARG 33 HG3 0.02 -0.00 -0.20 -0.04 1.67 1.44 1y2pA3 ARG 33 HD2 0.01 0.12 -0.07 -0.04 3.22 3.24 1y2pA3 ARG 33 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1y2pA3 CYS 34 H 0.03 0.17 0.15 -0.55 8.50 8.29 1y2pA3 CYS 34 HA 0.01 0.13 0.30 -0.75 4.58 4.27 1y2pA3 CYS 34 HB2 0.02 0.03 0.10 -0.04 2.97 3.08 1y2pA3 CYS 34 HB3 0.01 -0.00 0.05 -0.04 2.97 2.99