============================================================================= 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 5.936 -0.729 7.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA5 ALA 1 HA 0.00 -0.10 0.23 -0.75 4.34 3.72 1y2pA5 ALA 1 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1y2pA5 SER 2 H 0.00 0.07 0.09 -0.55 8.46 8.08 1y2pA5 SER 2 HA 0.00 0.14 0.87 -0.75 4.49 4.74 1y2pA5 SER 2 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 1y2pA5 SER 2 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1y2pA5 CYS 3 H 0.00 0.37 0.15 -0.55 8.50 8.47 1y2pA5 CYS 3 HA 0.00 0.09 0.49 -0.75 4.58 4.41 1y2pA5 CYS 3 HB2 0.00 0.02 -0.13 -0.04 2.97 2.82 1y2pA5 CYS 3 HB3 0.00 0.13 -0.33 -0.04 2.97 2.74 1y2pA5 ARG 4 H 0.00 0.02 0.13 -0.55 8.46 8.07 1y2pA5 ARG 4 HA 0.00 0.29 0.77 -0.75 4.34 4.64 1y2pA5 ARG 4 HB2 -0.00 0.01 0.04 -0.04 1.90 1.91 1y2pA5 ARG 4 HB3 0.00 -0.04 0.02 -0.04 1.80 1.73 1y2pA5 ARG 4 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 1y2pA5 ARG 4 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 1y2pA5 ARG 4 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1y2pA5 ARG 4 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1y2pA5 THR 5 H 0.00 -0.05 0.19 -0.55 8.28 7.87 1y2pA5 THR 5 HA 0.00 0.32 0.59 -0.75 4.39 4.55 1y2pA5 THR 5 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 1y2pA5 THR 5 HG23 0.00 0.05 -0.11 -0.04 1.22 1.11 1y2pA5 PRO 6 HA 0.01 0.07 0.36 -0.51 4.44 4.37 1y2pA5 PRO 6 HB2 0.02 0.04 0.15 -0.04 2.28 2.45 1y2pA5 PRO 6 HB3 0.02 0.19 0.32 -0.04 2.02 2.52 1y2pA5 PRO 6 HG2 0.01 0.12 0.16 -0.04 2.03 2.28 1y2pA5 PRO 6 HG3 0.01 -0.06 0.22 -0.04 2.03 2.16 1y2pA5 PRO 6 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 1y2pA5 PRO 6 HD3 0.01 0.27 0.22 -0.04 3.65 4.10 1y2pA5 LYS 7 H 0.00 0.18 -0.03 -0.55 8.42 8.02 1y2pA5 LYS 7 HA -0.01 0.16 0.39 -0.75 4.32 4.10 1y2pA5 LYS 7 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 1y2pA5 LYS 7 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 1y2pA5 LYS 7 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1y2pA5 LYS 7 HG3 -0.02 0.01 -0.11 -0.04 1.46 1.30 1y2pA5 LYS 7 HD2 -0.03 -0.00 0.12 -0.04 1.69 1.73 1y2pA5 LYS 7 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1y2pA5 LYS 7 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 1y2pA5 LYS 7 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 1y2pA5 ASP 8 H -0.00 0.03 -0.78 -0.55 8.40 7.10 1y2pA5 ASP 8 HA -0.01 0.13 0.36 -0.75 4.63 4.36 1y2pA5 ASP 8 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 1y2pA5 ASP 8 HB3 -0.00 0.03 0.22 -0.04 2.70 2.91 1y2pA5 CYS 9 H -0.00 0.36 -0.29 -0.55 8.50 8.03 1y2pA5 CYS 9 HA -0.00 0.22 0.89 -0.75 4.58 4.93 1y2pA5 CYS 9 HB2 0.01 -0.08 -0.06 -0.04 2.97 2.80 1y2pA5 CYS 9 HB3 0.00 0.26 -0.09 -0.04 2.97 3.11 1y2pA5 ALA 10 H -0.01 0.25 -0.45 -0.55 8.40 7.64 1y2pA5 ALA 10 HA -0.02 0.07 0.08 -0.75 4.34 3.72 1y2pA5 ALA 10 HB3 -0.07 0.06 0.01 -0.04 1.41 1.38 1y2pA5 ASP 11 H -0.02 0.15 -0.49 -0.55 8.40 7.49 1y2pA5 ASP 11 HA -0.03 0.15 0.68 -0.75 4.63 4.68 1y2pA5 ASP 11 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.65 1y2pA5 ASP 11 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 1y2pA5 PRO 12 HA -0.00 0.06 0.47 -0.51 4.44 4.45 1y2pA5 PRO 12 HB2 -0.00 0.08 0.08 -0.04 2.28 2.40 1y2pA5 PRO 12 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 1y2pA5 PRO 12 HG2 -0.00 0.10 0.25 -0.04 2.03 2.34 1y2pA5 PRO 12 HG3 -0.00 0.01 0.12 -0.04 2.03 2.11 1y2pA5 PRO 12 HD2 -0.01 -0.14 -0.04 -0.04 3.68 3.45 1y2pA5 PRO 12 HD3 -0.01 0.11 0.07 -0.04 3.65 3.78 1y2pA5 CYS 13 H -0.00 0.97 -0.14 -0.55 8.50 8.78 1y2pA5 CYS 13 HA 0.01 -0.03 0.56 -0.75 4.58 4.37 1y2pA5 CYS 13 HB2 0.01 0.13 0.11 -0.04 2.97 3.18 1y2pA5 CYS 13 HB3 0.03 -0.11 0.18 -0.04 2.97 3.02 1y2pA5 ARG 14 H -0.01 0.28 -0.47 -0.55 8.46 7.72 1y2pA5 ARG 14 HA 0.00 -0.17 0.09 -0.75 4.34 3.51 1y2pA5 ARG 14 HB2 -0.04 0.05 -0.08 -0.04 1.90 1.80 1y2pA5 ARG 14 HB3 -0.02 0.10 0.09 -0.04 1.80 1.93 1y2pA5 ARG 14 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.56 1y2pA5 ARG 14 HG3 -0.01 0.21 -0.09 -0.04 1.67 1.74 1y2pA5 ARG 14 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.14 1y2pA5 ARG 14 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.12 1y2pA5 LYS 15 H -0.00 0.21 -0.68 -0.55 8.42 7.40 1y2pA5 LYS 15 HA -0.00 0.12 0.77 -0.75 4.32 4.45 1y2pA5 LYS 15 HB2 -0.00 0.16 0.20 -0.04 1.87 2.19 1y2pA5 LYS 15 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 1y2pA5 LYS 15 HG2 -0.01 0.19 -0.17 -0.04 1.46 1.43 1y2pA5 LYS 15 HG3 -0.00 -0.09 -0.06 -0.04 1.46 1.26 1y2pA5 LYS 15 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1y2pA5 LYS 15 HD3 -0.00 0.08 -0.10 -0.04 1.68 1.61 1y2pA5 LYS 15 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1y2pA5 LYS 15 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1y2pA5 GLU 16 H 0.00 0.46 0.09 -0.55 8.60 8.61 1y2pA5 GLU 16 HA 0.00 0.04 0.47 -0.75 4.29 4.05 1y2pA5 GLU 16 HB2 0.01 0.09 0.25 -0.04 2.09 2.39 1y2pA5 GLU 16 HB3 0.01 -0.08 0.21 -0.04 1.99 2.10 1y2pA5 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1y2pA5 GLU 16 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1y2pA5 THR 17 H 0.01 0.62 0.24 -0.55 8.28 8.60 1y2pA5 THR 17 HA 0.01 0.16 0.73 -0.75 4.39 4.54 1y2pA5 THR 17 HB 0.02 -0.02 0.15 -0.04 4.32 4.42 1y2pA5 THR 17 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 1y2pA5 GLY 18 H 0.01 0.34 0.03 -0.55 8.43 8.26 1y2pA5 GLY 18 HA2 0.01 0.49 0.34 -0.51 4.01 4.33 1y2pA5 GLY 18 HA3 0.01 0.14 0.79 -0.51 4.01 4.45 1y2pA5 CYS 19 H 0.03 0.07 -0.17 -0.55 8.50 7.88 1y2pA5 CYS 19 HA 0.06 0.21 0.77 -0.75 4.58 4.87 1y2pA5 CYS 19 HB2 0.09 0.00 0.14 -0.04 2.97 3.15 1y2pA5 CYS 19 HB3 0.18 -0.05 0.01 -0.04 2.97 3.07 1y2pA5 PRO 20 HA -0.09 0.42 0.52 -0.51 4.44 4.78 1y2pA5 PRO 20 HB2 -0.27 -0.05 0.24 -0.04 2.28 2.16 1y2pA5 PRO 20 HB3 -0.11 0.05 0.13 -0.04 2.02 2.05 1y2pA5 PRO 20 HG2 -0.40 -0.03 0.03 -0.04 2.03 1.59 1y2pA5 PRO 20 HG3 -0.11 0.03 0.10 -0.04 2.03 2.01 1y2pA5 PRO 20 HD2 0.07 0.03 0.17 -0.04 3.68 3.90 1y2pA5 PRO 20 HD3 -0.01 0.33 0.28 -0.04 3.65 4.22 1y2pA5 TYR 21 H 0.07 0.51 -0.69 -0.55 8.29 7.63 1y2pA5 TYR 21 HA 0.00 0.20 0.79 -0.75 4.56 4.80 1y2pA5 TYR 21 HB2 0.00 -0.01 -0.09 -0.04 3.06 2.92 1y2pA5 TYR 21 HB3 0.00 -0.11 0.07 -0.04 2.98 2.89 1y2pA5 TYR 21 HD2 0.00 -0.03 -0.07 -0.04 7.15 7.00 1y2pA5 TYR 21 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1y2pA5 GLY 22 H 0.19 0.14 0.06 -0.55 8.43 8.28 1y2pA5 GLY 22 HA2 0.06 0.08 0.45 -0.51 4.01 4.08 1y2pA5 GLY 22 HA3 0.05 0.15 0.56 -0.51 4.01 4.26 1y2pA5 LYS 23 H 0.03 0.91 0.34 -0.55 8.42 9.14 1y2pA5 LYS 23 HA 0.03 0.08 1.01 -0.75 4.32 4.68 1y2pA5 LYS 23 HB2 0.02 -0.02 0.02 -0.04 1.87 1.86 1y2pA5 LYS 23 HB3 0.02 0.02 -0.02 -0.04 1.79 1.76 1y2pA5 LYS 23 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1y2pA5 LYS 23 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1y2pA5 LYS 23 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1y2pA5 LYS 23 HD3 0.03 0.03 0.09 -0.04 1.68 1.79 1y2pA5 LYS 23 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1y2pA5 LYS 23 HE3 0.03 -0.05 -0.13 -0.04 2.99 2.81 1y2pA5 CYS 24 H 0.01 0.11 0.11 -0.55 8.50 8.18 1y2pA5 CYS 24 HA 0.01 0.01 0.56 -0.75 4.58 4.40 1y2pA5 CYS 24 HB2 0.01 0.04 -0.50 -0.04 2.97 2.47 1y2pA5 CYS 24 HB3 0.01 -0.10 -0.36 -0.04 2.97 2.47 1y2pA5 MET 25 H 0.01 0.58 -0.02 -0.55 8.47 8.50 1y2pA5 MET 25 HA 0.01 0.18 0.71 -0.75 4.52 4.66 1y2pA5 MET 25 HB2 0.01 0.16 0.16 -0.04 2.15 2.43 1y2pA5 MET 25 HB3 0.00 -0.18 0.14 -0.04 2.03 1.95 1y2pA5 MET 25 HG2 0.00 0.04 0.06 -0.04 2.63 2.69 1y2pA5 MET 25 HG3 0.00 -0.22 0.17 -0.04 2.56 2.47 1y2pA5 MET 25 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1y2pA5 ASN 26 H 0.00 0.15 0.14 -0.55 8.53 8.28 1y2pA5 ASN 26 HA 0.00 0.09 0.25 -0.75 4.76 4.35 1y2pA5 ASN 26 HB2 0.00 0.00 0.15 -0.04 2.88 3.00 1y2pA5 ASN 26 HB3 0.00 -0.03 0.08 -0.04 2.79 2.80 1y2pA5 ASN 26 HD21 0.00 -0.01 -0.20 -0.04 7.03 6.78 1y2pA5 ASN 26 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 1y2pA5 ARG 27 H 0.00 -0.10 -0.33 -0.55 8.46 7.47 1y2pA5 ARG 27 HA 0.00 0.25 0.68 -0.75 4.34 4.52 1y2pA5 ARG 27 HB2 0.00 0.02 -0.19 -0.04 1.90 1.69 1y2pA5 ARG 27 HB3 0.00 -0.03 -0.04 -0.04 1.80 1.69 1y2pA5 ARG 27 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1y2pA5 ARG 27 HG3 0.00 -0.01 0.17 -0.04 1.67 1.78 1y2pA5 ARG 27 HD2 0.00 0.05 0.11 -0.04 3.22 3.34 1y2pA5 ARG 27 HD3 0.00 -0.05 0.08 -0.04 3.22 3.21 1y2pA5 LYS 28 H 0.00 -0.00 -0.18 -0.55 8.42 7.68 1y2pA5 LYS 28 HA 0.00 0.17 0.93 -0.75 4.32 4.68 1y2pA5 LYS 28 HB2 0.00 -0.07 -0.03 -0.04 1.87 1.73 1y2pA5 LYS 28 HB3 0.00 0.16 0.00 -0.04 1.79 1.91 1y2pA5 LYS 28 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1y2pA5 LYS 28 HG3 0.00 0.22 -0.37 -0.04 1.46 1.27 1y2pA5 LYS 28 HD2 0.00 -0.33 -0.25 -0.04 1.69 1.07 1y2pA5 LYS 28 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1y2pA5 LYS 28 HE2 0.00 0.08 -0.11 -0.04 2.99 2.92 1y2pA5 LYS 28 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 1y2pA5 CYS 29 H 0.01 0.29 0.15 -0.55 8.50 8.40 1y2pA5 CYS 29 HA 0.01 -0.09 0.56 -0.75 4.58 4.30 1y2pA5 CYS 29 HB2 0.01 -0.06 -0.25 -0.04 2.97 2.62 1y2pA5 CYS 29 HB3 0.01 0.18 -0.15 -0.04 2.97 2.97 1y2pA5 LYS 30 H 0.01 0.91 0.34 -0.55 8.42 9.13 1y2pA5 LYS 30 HA 0.01 0.15 0.89 -0.75 4.32 4.61 1y2pA5 LYS 30 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 1y2pA5 LYS 30 HB3 0.01 -0.06 0.22 -0.04 1.79 1.92 1y2pA5 LYS 30 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 1y2pA5 LYS 30 HG3 0.01 0.10 -0.01 -0.04 1.46 1.52 1y2pA5 LYS 30 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1y2pA5 LYS 30 HD3 0.01 0.06 0.14 -0.04 1.68 1.85 1y2pA5 LYS 30 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1y2pA5 LYS 30 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 1y2pA5 CYS 31 H 0.02 0.19 0.09 -0.55 8.50 8.25 1y2pA5 CYS 31 HA 0.04 0.05 0.50 -0.75 4.58 4.42 1y2pA5 CYS 31 HB2 0.02 -0.00 -0.01 -0.04 2.97 2.94 1y2pA5 CYS 31 HB3 0.03 0.11 0.12 -0.04 2.97 3.19 1y2pA5 ASN 32 H 0.07 0.39 -0.13 -0.55 8.53 8.31 1y2pA5 ASN 32 HA 0.02 0.13 0.62 -0.75 4.76 4.78 1y2pA5 ASN 32 HB2 0.09 -0.08 -0.06 -0.04 2.88 2.79 1y2pA5 ASN 32 HB3 0.11 0.01 0.08 -0.04 2.79 2.96 1y2pA5 ASN 32 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.86 1y2pA5 ASN 32 HD22 -0.05 0.02 -0.08 -0.04 7.74 7.59 1y2pA5 ARG 33 H 0.02 0.55 -0.05 -0.55 8.46 8.42 1y2pA5 ARG 33 HA 0.02 0.13 0.84 -0.75 4.34 4.57 1y2pA5 ARG 33 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.81 1y2pA5 ARG 33 HB3 0.01 0.02 0.12 -0.04 1.80 1.90 1y2pA5 ARG 33 HG2 0.01 -0.03 -0.20 -0.04 1.67 1.40 1y2pA5 ARG 33 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 1y2pA5 ARG 33 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1y2pA5 ARG 33 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1y2pA5 CYS 34 H 0.01 0.26 0.01 -0.55 8.50 8.23 1y2pA5 CYS 34 HA 0.00 0.19 0.52 -0.75 4.58 4.54 1y2pA5 CYS 34 HB2 -0.00 0.02 -0.41 -0.04 2.97 2.54 1y2pA5 CYS 34 HB3 0.00 0.03 -0.06 -0.04 2.97 2.90