============================================================================= 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 6.788 -0.306 6.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA8 ALA 1 HA 0.00 -0.06 0.21 -0.75 4.34 3.74 1y2pA8 ALA 1 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 1y2pA8 SER 2 H 0.00 0.19 0.11 -0.55 8.46 8.22 1y2pA8 SER 2 HA 0.00 0.15 0.79 -0.75 4.49 4.68 1y2pA8 SER 2 HB2 0.00 0.06 -0.10 -0.04 3.95 3.87 1y2pA8 SER 2 HB3 0.00 -0.06 0.06 -0.04 3.93 3.88 1y2pA8 CYS 3 H 0.00 0.32 0.05 -0.55 8.50 8.33 1y2pA8 CYS 3 HA 0.00 0.14 0.91 -0.75 4.58 4.89 1y2pA8 CYS 3 HB2 0.01 0.14 -0.09 -0.04 2.97 2.99 1y2pA8 CYS 3 HB3 0.01 -0.03 -0.18 -0.04 2.97 2.73 1y2pA8 ARG 4 H 0.00 0.04 0.19 -0.55 8.46 8.14 1y2pA8 ARG 4 HA 0.00 0.28 0.81 -0.75 4.34 4.68 1y2pA8 ARG 4 HB2 0.00 -0.07 0.13 -0.04 1.90 1.92 1y2pA8 ARG 4 HB3 0.00 0.02 0.01 -0.04 1.80 1.78 1y2pA8 ARG 4 HG2 0.00 0.02 -0.10 -0.04 1.67 1.54 1y2pA8 ARG 4 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 1y2pA8 ARG 4 HD2 0.00 0.09 0.13 -0.04 3.22 3.40 1y2pA8 ARG 4 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1y2pA8 THR 5 H 0.01 -0.04 0.18 -0.55 8.28 7.87 1y2pA8 THR 5 HA 0.01 0.31 0.67 -0.75 4.39 4.63 1y2pA8 THR 5 HB 0.01 0.02 0.15 -0.04 4.32 4.45 1y2pA8 THR 5 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1y2pA8 PRO 6 HA 0.02 0.05 0.18 -0.51 4.44 4.18 1y2pA8 PRO 6 HB2 0.03 0.05 0.05 -0.04 2.28 2.36 1y2pA8 PRO 6 HB3 0.03 0.29 0.16 -0.04 2.02 2.45 1y2pA8 PRO 6 HG2 0.01 0.12 0.14 -0.04 2.03 2.27 1y2pA8 PRO 6 HG3 0.01 -0.11 0.19 -0.04 2.03 2.08 1y2pA8 PRO 6 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 1y2pA8 PRO 6 HD3 0.01 0.23 0.22 -0.04 3.65 4.06 1y2pA8 LYS 7 H 0.02 0.17 -0.13 -0.55 8.42 7.91 1y2pA8 LYS 7 HA 0.02 0.13 0.23 -0.75 4.32 3.94 1y2pA8 LYS 7 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 1y2pA8 LYS 7 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1y2pA8 LYS 7 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1y2pA8 LYS 7 HG3 0.00 0.00 -0.08 -0.04 1.46 1.34 1y2pA8 LYS 7 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1y2pA8 LYS 7 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1y2pA8 LYS 7 HE2 0.01 0.05 0.00 -0.04 2.99 3.02 1y2pA8 LYS 7 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1y2pA8 ASP 8 H 0.01 0.08 -0.78 -0.55 8.40 7.16 1y2pA8 ASP 8 HA 0.00 0.06 0.35 -0.75 4.63 4.29 1y2pA8 ASP 8 HB2 0.01 0.39 0.18 -0.04 2.71 3.25 1y2pA8 ASP 8 HB3 0.00 0.16 0.04 -0.04 2.70 2.86 1y2pA8 CYS 9 H 0.01 0.41 -0.32 -0.55 8.50 8.05 1y2pA8 CYS 9 HA 0.00 0.18 0.72 -0.75 4.58 4.73 1y2pA8 CYS 9 HB2 0.01 0.08 -0.08 -0.04 2.97 2.94 1y2pA8 CYS 9 HB3 0.01 -0.03 0.07 -0.04 2.97 2.98 1y2pA8 ALA 10 H 0.00 0.37 -0.48 -0.55 8.40 7.75 1y2pA8 ALA 10 HA -0.00 0.25 0.42 -0.75 4.34 4.26 1y2pA8 ALA 10 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.31 1y2pA8 ASP 11 H -0.01 0.23 -0.16 -0.55 8.40 7.91 1y2pA8 ASP 11 HA -0.03 0.11 0.56 -0.75 4.63 4.52 1y2pA8 ASP 11 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 1y2pA8 ASP 11 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 1y2pA8 PRO 12 HA -0.01 0.08 0.47 -0.51 4.44 4.47 1y2pA8 PRO 12 HB2 0.00 0.09 0.11 -0.04 2.28 2.43 1y2pA8 PRO 12 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1y2pA8 PRO 12 HG2 -0.00 0.06 0.20 -0.04 2.03 2.24 1y2pA8 PRO 12 HG3 -0.00 0.05 0.12 -0.04 2.03 2.16 1y2pA8 PRO 12 HD2 -0.01 -0.07 0.11 -0.04 3.68 3.67 1y2pA8 PRO 12 HD3 -0.01 0.13 0.11 -0.04 3.65 3.84 1y2pA8 CYS 13 H -0.00 0.77 -0.24 -0.55 8.50 8.48 1y2pA8 CYS 13 HA 0.00 -0.02 0.49 -0.75 4.58 4.29 1y2pA8 CYS 13 HB2 0.01 0.02 0.15 -0.04 2.97 3.12 1y2pA8 CYS 13 HB3 0.00 0.32 0.24 -0.04 2.97 3.49 1y2pA8 ARG 14 H -0.03 0.35 -0.50 -0.55 8.46 7.73 1y2pA8 ARG 14 HA -0.04 -0.18 0.20 -0.75 4.34 3.56 1y2pA8 ARG 14 HB2 -0.07 0.03 -0.08 -0.04 1.90 1.74 1y2pA8 ARG 14 HB3 -0.04 0.13 0.15 -0.04 1.80 2.00 1y2pA8 ARG 14 HG2 -0.04 0.01 -0.17 -0.04 1.67 1.43 1y2pA8 ARG 14 HG3 -0.05 -0.00 -0.05 -0.04 1.67 1.52 1y2pA8 ARG 14 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.08 1y2pA8 ARG 14 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1y2pA8 LYS 15 H -0.02 0.40 -0.39 -0.55 8.42 7.87 1y2pA8 LYS 15 HA -0.01 0.08 0.64 -0.75 4.32 4.27 1y2pA8 LYS 15 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.81 1y2pA8 LYS 15 HB3 -0.01 0.13 0.22 -0.04 1.79 2.09 1y2pA8 LYS 15 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.24 1y2pA8 LYS 15 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.41 1y2pA8 LYS 15 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1y2pA8 LYS 15 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1y2pA8 LYS 15 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1y2pA8 LYS 15 HE3 -0.00 0.02 0.08 -0.04 2.99 3.04 1y2pA8 GLU 16 H -0.01 0.51 0.00 -0.55 8.60 8.56 1y2pA8 GLU 16 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1y2pA8 GLU 16 HB2 -0.00 0.14 0.25 -0.04 2.09 2.44 1y2pA8 GLU 16 HB3 0.00 -0.04 0.14 -0.04 1.99 2.05 1y2pA8 GLU 16 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1y2pA8 GLU 16 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1y2pA8 THR 17 H -0.00 0.73 0.20 -0.55 8.28 8.66 1y2pA8 THR 17 HA 0.00 0.23 0.82 -0.75 4.39 4.69 1y2pA8 THR 17 HB 0.01 -0.05 0.01 -0.04 4.32 4.25 1y2pA8 THR 17 HG23 0.01 -0.00 0.07 -0.04 1.22 1.25 1y2pA8 GLY 18 H -0.01 0.18 -0.27 -0.55 8.43 7.79 1y2pA8 GLY 18 HA2 -0.02 0.35 0.40 -0.51 4.01 4.23 1y2pA8 GLY 18 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1y2pA8 CYS 19 H -0.01 0.20 -0.54 -0.55 8.50 7.60 1y2pA8 CYS 19 HA -0.07 0.25 0.87 -0.75 4.58 4.88 1y2pA8 CYS 19 HB2 0.04 -0.12 -0.04 -0.04 2.97 2.82 1y2pA8 CYS 19 HB3 0.14 -0.02 -0.04 -0.04 2.97 3.00 1y2pA8 PRO 20 HA -0.13 0.53 0.57 -0.51 4.44 4.90 1y2pA8 PRO 20 HB2 -0.24 -0.04 0.21 -0.04 2.28 2.16 1y2pA8 PRO 20 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 1y2pA8 PRO 20 HG2 -0.73 -0.02 0.02 -0.04 2.03 1.26 1y2pA8 PRO 20 HG3 -0.25 0.04 0.06 -0.04 2.03 1.84 1y2pA8 PRO 20 HD2 -0.43 0.06 0.15 -0.04 3.68 3.42 1y2pA8 PRO 20 HD3 -0.18 0.31 0.04 -0.04 3.65 3.78 1y2pA8 TYR 21 H -0.01 0.58 -0.46 -0.55 8.29 7.85 1y2pA8 TYR 21 HA 0.00 0.21 0.84 -0.75 4.56 4.86 1y2pA8 TYR 21 HB2 0.00 -0.03 -0.07 -0.04 3.06 2.92 1y2pA8 TYR 21 HB3 0.00 -0.13 0.14 -0.04 2.98 2.95 1y2pA8 TYR 21 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 1y2pA8 TYR 21 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1y2pA8 GLY 22 H 0.16 0.16 0.13 -0.55 8.43 8.33 1y2pA8 GLY 22 HA2 0.06 -0.04 0.42 -0.51 4.01 3.93 1y2pA8 GLY 22 HA3 0.06 0.26 0.87 -0.51 4.01 4.68 1y2pA8 LYS 23 H 0.02 1.03 0.42 -0.55 8.42 9.34 1y2pA8 LYS 23 HA 0.02 0.07 0.82 -0.75 4.32 4.48 1y2pA8 LYS 23 HB2 0.01 -0.03 -0.07 -0.04 1.87 1.73 1y2pA8 LYS 23 HB3 0.01 0.03 -0.03 -0.04 1.79 1.75 1y2pA8 LYS 23 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1y2pA8 LYS 23 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 1y2pA8 LYS 23 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 1y2pA8 LYS 23 HD3 0.01 -0.04 0.19 -0.04 1.68 1.80 1y2pA8 LYS 23 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1y2pA8 LYS 23 HE3 0.01 0.02 -0.14 -0.04 2.99 2.84 1y2pA8 CYS 24 H 0.01 0.15 0.09 -0.55 8.50 8.20 1y2pA8 CYS 24 HA 0.01 0.03 0.74 -0.75 4.58 4.61 1y2pA8 CYS 24 HB2 0.01 -0.01 -0.68 -0.04 2.97 2.25 1y2pA8 CYS 24 HB3 0.01 -0.01 -0.26 -0.04 2.97 2.67 1y2pA8 MET 25 H 0.01 0.55 0.01 -0.55 8.47 8.49 1y2pA8 MET 25 HA 0.00 0.17 0.79 -0.75 4.52 4.74 1y2pA8 MET 25 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 1y2pA8 MET 25 HB3 0.00 0.00 0.20 -0.04 2.03 2.19 1y2pA8 MET 25 HG2 0.00 -0.18 0.16 -0.04 2.63 2.58 1y2pA8 MET 25 HG3 0.00 0.05 0.12 -0.04 2.56 2.69 1y2pA8 MET 25 HE3 0.00 0.00 0.02 -0.04 2.10 2.09 1y2pA8 ASN 26 H 0.00 0.15 0.13 -0.55 8.53 8.26 1y2pA8 ASN 26 HA 0.00 0.09 0.28 -0.75 4.76 4.38 1y2pA8 ASN 26 HB2 0.00 0.01 0.14 -0.04 2.88 3.00 1y2pA8 ASN 26 HB3 0.00 -0.05 0.12 -0.04 2.79 2.82 1y2pA8 ASN 26 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 1y2pA8 ASN 26 HD22 0.00 0.01 0.02 -0.04 7.74 7.72 1y2pA8 ARG 27 H 0.00 -0.08 -0.31 -0.55 8.46 7.52 1y2pA8 ARG 27 HA 0.00 0.29 0.85 -0.75 4.34 4.73 1y2pA8 ARG 27 HB2 0.00 -0.01 -0.16 -0.04 1.90 1.69 1y2pA8 ARG 27 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 1y2pA8 ARG 27 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1y2pA8 ARG 27 HG3 0.00 -0.01 0.19 -0.04 1.67 1.81 1y2pA8 ARG 27 HD2 0.00 0.00 0.07 -0.04 3.22 3.25 1y2pA8 ARG 27 HD3 0.00 -0.04 0.06 -0.04 3.22 3.20 1y2pA8 LYS 28 H 0.00 0.03 -0.13 -0.55 8.42 7.76 1y2pA8 LYS 28 HA 0.00 0.13 0.92 -0.75 4.32 4.62 1y2pA8 LYS 28 HB2 0.00 -0.10 -0.03 -0.04 1.87 1.70 1y2pA8 LYS 28 HB3 0.00 0.16 -0.00 -0.04 1.79 1.91 1y2pA8 LYS 28 HG2 0.00 0.25 -0.10 -0.04 1.46 1.57 1y2pA8 LYS 28 HG3 0.00 -0.16 -0.32 -0.04 1.46 0.95 1y2pA8 LYS 28 HD2 0.00 0.15 0.03 -0.04 1.69 1.82 1y2pA8 LYS 28 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1y2pA8 LYS 28 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 1y2pA8 LYS 28 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1y2pA8 CYS 29 H 0.01 0.22 0.06 -0.55 8.50 8.24 1y2pA8 CYS 29 HA 0.01 -0.04 0.65 -0.75 4.58 4.44 1y2pA8 CYS 29 HB2 0.01 0.08 -0.18 -0.04 2.97 2.84 1y2pA8 CYS 29 HB3 0.01 -0.05 -0.12 -0.04 2.97 2.77 1y2pA8 LYS 30 H 0.01 0.75 0.46 -0.55 8.42 9.09 1y2pA8 LYS 30 HA 0.01 0.18 0.89 -0.75 4.32 4.65 1y2pA8 LYS 30 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 1y2pA8 LYS 30 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1y2pA8 LYS 30 HG2 0.01 0.08 -0.08 -0.04 1.46 1.43 1y2pA8 LYS 30 HG3 0.01 0.00 0.12 -0.04 1.46 1.55 1y2pA8 LYS 30 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 1y2pA8 LYS 30 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1y2pA8 LYS 30 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1y2pA8 LYS 30 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1y2pA8 CYS 31 H 0.02 0.20 0.14 -0.55 8.50 8.31 1y2pA8 CYS 31 HA 0.04 0.05 0.68 -0.75 4.58 4.60 1y2pA8 CYS 31 HB2 0.03 0.12 -0.05 -0.04 2.97 3.03 1y2pA8 CYS 31 HB3 0.03 0.01 0.01 -0.04 2.97 2.98 1y2pA8 ASN 32 H 0.09 0.17 -0.18 -0.55 8.53 8.07 1y2pA8 ASN 32 HA 0.02 0.17 0.41 -0.75 4.76 4.60 1y2pA8 ASN 32 HB2 0.02 -0.05 0.07 -0.04 2.88 2.88 1y2pA8 ASN 32 HB3 0.14 0.02 0.14 -0.04 2.79 3.06 1y2pA8 ASN 32 HD21 -0.27 -0.02 0.01 -0.04 7.03 6.70 1y2pA8 ASN 32 HD22 -0.16 0.03 -0.01 -0.04 7.74 7.57 1y2pA8 ARG 33 H 0.03 0.66 -0.25 -0.55 8.46 8.35 1y2pA8 ARG 33 HA 0.03 0.13 0.66 -0.75 4.34 4.40 1y2pA8 ARG 33 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1y2pA8 ARG 33 HB3 0.01 0.03 0.22 -0.04 1.80 2.03 1y2pA8 ARG 33 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1y2pA8 ARG 33 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1y2pA8 ARG 33 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.12 1y2pA8 ARG 33 HD3 0.01 0.02 -0.02 -0.04 3.22 3.20 1y2pA8 CYS 34 H 0.03 0.44 -0.34 -0.55 8.50 8.08 1y2pA8 CYS 34 HA 0.00 0.15 0.33 -0.75 4.58 4.31 1y2pA8 CYS 34 HB2 -0.00 -0.03 -0.08 -0.04 2.97 2.81 1y2pA8 CYS 34 HB3 0.01 0.04 0.03 -0.04 2.97 3.01