============================================================================= 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 6.697 -0.227 6.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA1 ALA 1 HA 0.00 -0.08 0.19 -0.75 4.34 3.70 1y2pA1 ALA 1 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 1y2pA1 SER 2 H 0.00 0.18 0.05 -0.55 8.46 8.14 1y2pA1 SER 2 HA 0.00 0.13 0.79 -0.75 4.49 4.66 1y2pA1 SER 2 HB2 0.00 -0.04 0.07 -0.04 3.95 3.93 1y2pA1 SER 2 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1y2pA1 CYS 3 H 0.00 0.19 -0.03 -0.55 8.50 8.11 1y2pA1 CYS 3 HA 0.00 0.18 0.75 -0.75 4.58 4.76 1y2pA1 CYS 3 HB2 0.00 0.01 -0.01 -0.04 2.97 2.93 1y2pA1 CYS 3 HB3 0.00 -0.00 -0.25 -0.04 2.97 2.68 1y2pA1 ARG 4 H 0.00 -0.03 0.19 -0.55 8.46 8.07 1y2pA1 ARG 4 HA 0.00 0.28 0.85 -0.75 4.34 4.72 1y2pA1 ARG 4 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 1y2pA1 ARG 4 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 1y2pA1 ARG 4 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1y2pA1 ARG 4 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 1y2pA1 ARG 4 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1y2pA1 ARG 4 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 1y2pA1 THR 5 H 0.00 -0.09 0.21 -0.55 8.28 7.85 1y2pA1 THR 5 HA 0.00 0.34 0.80 -0.75 4.39 4.78 1y2pA1 THR 5 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 1y2pA1 THR 5 HG23 0.00 0.03 -0.12 -0.04 1.22 1.09 1y2pA1 PRO 6 HA 0.01 -0.13 0.51 -0.51 4.44 4.33 1y2pA1 PRO 6 HB2 0.02 0.19 0.09 -0.04 2.28 2.53 1y2pA1 PRO 6 HB3 0.01 0.02 0.25 -0.04 2.02 2.26 1y2pA1 PRO 6 HG2 0.01 -0.02 0.16 -0.04 2.03 2.14 1y2pA1 PRO 6 HG3 0.01 0.13 0.14 -0.04 2.03 2.28 1y2pA1 PRO 6 HD2 0.01 0.14 0.28 -0.04 3.68 4.06 1y2pA1 PRO 6 HD3 0.01 0.26 0.21 -0.04 3.65 4.08 1y2pA1 LYS 7 H 0.01 0.18 -0.11 -0.55 8.42 7.94 1y2pA1 LYS 7 HA 0.00 0.20 0.26 -0.75 4.32 4.04 1y2pA1 LYS 7 HB2 -0.00 0.02 0.06 -0.04 1.87 1.92 1y2pA1 LYS 7 HB3 -0.01 -0.00 -0.04 -0.04 1.79 1.70 1y2pA1 LYS 7 HG2 -0.03 -0.03 0.12 -0.04 1.46 1.48 1y2pA1 LYS 7 HG3 -0.03 0.08 0.05 -0.04 1.46 1.52 1y2pA1 LYS 7 HD2 -0.03 0.05 0.02 -0.04 1.69 1.68 1y2pA1 LYS 7 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 1y2pA1 LYS 7 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1y2pA1 LYS 7 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.82 1y2pA1 ASP 8 H 0.00 0.22 -1.02 -0.55 8.40 7.06 1y2pA1 ASP 8 HA -0.00 0.17 0.61 -0.75 4.63 4.66 1y2pA1 ASP 8 HB2 -0.00 -0.10 0.17 -0.04 2.71 2.74 1y2pA1 ASP 8 HB3 0.00 0.11 0.18 -0.04 2.70 2.94 1y2pA1 CYS 9 H 0.01 0.44 -0.27 -0.55 8.50 8.13 1y2pA1 CYS 9 HA 0.01 0.11 0.62 -0.75 4.58 4.56 1y2pA1 CYS 9 HB2 0.02 0.16 0.05 -0.04 2.97 3.16 1y2pA1 CYS 9 HB3 0.01 -0.09 0.03 -0.04 2.97 2.88 1y2pA1 ALA 10 H -0.00 0.19 -0.87 -0.55 8.40 7.17 1y2pA1 ALA 10 HA 0.00 0.30 0.31 -0.75 4.34 4.19 1y2pA1 ALA 10 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 1y2pA1 ASP 11 H -0.01 0.20 -0.49 -0.55 8.40 7.56 1y2pA1 ASP 11 HA -0.01 0.11 0.47 -0.75 4.63 4.44 1y2pA1 ASP 11 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.70 1y2pA1 ASP 11 HB3 -0.00 0.09 0.08 -0.04 2.70 2.83 1y2pA1 PRO 12 HA 0.00 0.10 0.49 -0.51 4.44 4.52 1y2pA1 PRO 12 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 1y2pA1 PRO 12 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1y2pA1 PRO 12 HG2 0.01 0.06 0.13 -0.04 2.03 2.18 1y2pA1 PRO 12 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 1y2pA1 PRO 12 HD2 0.00 -0.08 -0.03 -0.04 3.68 3.52 1y2pA1 PRO 12 HD3 0.00 0.15 0.08 -0.04 3.65 3.84 1y2pA1 CYS 13 H 0.01 0.90 -0.10 -0.55 8.50 8.76 1y2pA1 CYS 13 HA 0.02 -0.08 0.50 -0.75 4.58 4.27 1y2pA1 CYS 13 HB2 0.04 0.04 0.19 -0.04 2.97 3.19 1y2pA1 CYS 13 HB3 0.04 0.18 0.23 -0.04 2.97 3.37 1y2pA1 ARG 14 H 0.01 0.42 -0.52 -0.55 8.46 7.81 1y2pA1 ARG 14 HA 0.01 -0.15 0.02 -0.75 4.34 3.47 1y2pA1 ARG 14 HB2 -0.02 0.11 -0.06 -0.04 1.90 1.89 1y2pA1 ARG 14 HB3 -0.01 0.16 0.03 -0.04 1.80 1.93 1y2pA1 ARG 14 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1y2pA1 ARG 14 HG3 -0.01 0.17 -0.09 -0.04 1.67 1.70 1y2pA1 ARG 14 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.13 1y2pA1 ARG 14 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.11 1y2pA1 LYS 15 H 0.01 0.26 -0.67 -0.55 8.42 7.46 1y2pA1 LYS 15 HA 0.01 0.13 0.75 -0.75 4.32 4.45 1y2pA1 LYS 15 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1y2pA1 LYS 15 HB3 0.01 0.16 0.22 -0.04 1.79 2.14 1y2pA1 LYS 15 HG2 0.01 0.03 -0.31 -0.04 1.46 1.14 1y2pA1 LYS 15 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1y2pA1 LYS 15 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1y2pA1 LYS 15 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1y2pA1 LYS 15 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1y2pA1 LYS 15 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1y2pA1 GLU 16 H 0.01 0.46 0.10 -0.55 8.60 8.63 1y2pA1 GLU 16 HA 0.01 0.06 0.39 -0.75 4.29 4.00 1y2pA1 GLU 16 HB2 0.02 -0.08 0.28 -0.04 2.09 2.27 1y2pA1 GLU 16 HB3 0.01 -0.06 0.01 -0.04 1.99 1.92 1y2pA1 GLU 16 HG2 0.01 0.16 -0.04 -0.04 2.34 2.43 1y2pA1 GLU 16 HG3 0.01 -0.09 -0.07 -0.04 2.34 2.16 1y2pA1 THR 17 H 0.02 0.70 0.19 -0.55 8.28 8.65 1y2pA1 THR 17 HA 0.02 0.21 0.84 -0.75 4.39 4.71 1y2pA1 THR 17 HB 0.05 -0.04 0.02 -0.04 4.32 4.31 1y2pA1 THR 17 HG23 0.02 -0.03 0.12 -0.04 1.22 1.29 1y2pA1 GLY 18 H 0.03 0.28 -0.04 -0.55 8.43 8.15 1y2pA1 GLY 18 HA2 0.01 0.49 0.35 -0.51 4.01 4.35 1y2pA1 GLY 18 HA3 0.02 0.13 0.71 -0.51 4.01 4.36 1y2pA1 CYS 19 H 0.06 0.03 -0.32 -0.55 8.50 7.72 1y2pA1 CYS 19 HA 0.05 0.24 0.75 -0.75 4.58 4.88 1y2pA1 CYS 19 HB2 0.22 -0.08 0.01 -0.04 2.97 3.08 1y2pA1 CYS 19 HB3 0.51 0.00 -0.05 -0.04 2.97 3.39 1y2pA1 PRO 20 HA -0.06 0.37 0.56 -0.51 4.44 4.80 1y2pA1 PRO 20 HB2 -0.16 -0.03 0.24 -0.04 2.28 2.28 1y2pA1 PRO 20 HB3 -0.09 0.07 0.11 -0.04 2.02 2.07 1y2pA1 PRO 20 HG2 -0.35 -0.01 0.06 -0.04 2.03 1.68 1y2pA1 PRO 20 HG3 -0.13 0.04 0.09 -0.04 2.03 1.99 1y2pA1 PRO 20 HD2 -0.15 0.05 0.15 -0.04 3.68 3.69 1y2pA1 PRO 20 HD3 -0.06 0.29 0.23 -0.04 3.65 4.07 1y2pA1 TYR 21 H 0.09 0.55 -0.41 -0.55 8.29 7.97 1y2pA1 TYR 21 HA 0.00 0.22 0.83 -0.75 4.56 4.85 1y2pA1 TYR 21 HB2 0.00 0.01 -0.03 -0.04 3.06 3.00 1y2pA1 TYR 21 HB3 0.00 -0.12 0.15 -0.04 2.98 2.97 1y2pA1 TYR 21 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.01 1y2pA1 TYR 21 HE2 0.00 0.01 -0.04 -0.04 6.85 6.77 1y2pA1 GLY 22 H 0.18 0.17 0.12 -0.55 8.43 8.36 1y2pA1 GLY 22 HA2 0.06 -0.09 0.12 -0.51 4.01 3.59 1y2pA1 GLY 22 HA3 0.06 0.34 1.00 -0.51 4.01 4.90 1y2pA1 LYS 23 H 0.03 0.72 0.26 -0.55 8.42 8.87 1y2pA1 LYS 23 HA 0.02 0.00 0.71 -0.75 4.32 4.30 1y2pA1 LYS 23 HB2 0.02 0.02 -0.30 -0.04 1.87 1.57 1y2pA1 LYS 23 HB3 0.01 -0.02 -0.14 -0.04 1.79 1.61 1y2pA1 LYS 23 HG2 0.01 0.08 0.00 -0.04 1.46 1.52 1y2pA1 LYS 23 HG3 0.02 -0.01 0.13 -0.04 1.46 1.56 1y2pA1 LYS 23 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.55 1y2pA1 LYS 23 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1y2pA1 LYS 23 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 1y2pA1 LYS 23 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1y2pA1 CYS 24 H 0.01 0.13 0.18 -0.55 8.50 8.28 1y2pA1 CYS 24 HA 0.01 0.08 1.11 -0.75 4.58 5.02 1y2pA1 CYS 24 HB2 0.01 0.10 -0.35 -0.04 2.97 2.68 1y2pA1 CYS 24 HB3 0.01 -0.10 -0.38 -0.04 2.97 2.45 1y2pA1 MET 25 H 0.01 0.47 -0.05 -0.55 8.47 8.35 1y2pA1 MET 25 HA 0.00 0.17 0.65 -0.75 4.52 4.59 1y2pA1 MET 25 HB2 0.00 0.04 -0.09 -0.04 2.15 2.06 1y2pA1 MET 25 HB3 0.00 -0.10 -0.02 -0.04 2.03 1.87 1y2pA1 MET 25 HG2 0.00 -0.14 0.10 -0.04 2.63 2.54 1y2pA1 MET 25 HG3 0.00 0.07 0.05 -0.04 2.56 2.64 1y2pA1 MET 25 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1y2pA1 ASN 26 H 0.00 0.12 0.11 -0.55 8.53 8.22 1y2pA1 ASN 26 HA 0.00 0.10 0.31 -0.75 4.76 4.41 1y2pA1 ASN 26 HB2 0.00 -0.08 0.11 -0.04 2.88 2.87 1y2pA1 ASN 26 HB3 0.00 0.07 0.02 -0.04 2.79 2.83 1y2pA1 ASN 26 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 1y2pA1 ASN 26 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1y2pA1 ARG 27 H 0.00 -0.02 -0.26 -0.55 8.46 7.63 1y2pA1 ARG 27 HA 0.00 0.26 0.40 -0.75 4.34 4.25 1y2pA1 ARG 27 HB2 0.00 -0.09 0.03 -0.04 1.90 1.80 1y2pA1 ARG 27 HB3 0.00 0.00 0.24 -0.04 1.80 2.00 1y2pA1 ARG 27 HG2 0.00 0.08 -0.12 -0.04 1.67 1.58 1y2pA1 ARG 27 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 1y2pA1 ARG 27 HD2 0.00 -0.05 0.08 -0.04 3.22 3.20 1y2pA1 ARG 27 HD3 0.00 -0.05 0.09 -0.04 3.22 3.22 1y2pA1 LYS 28 H 0.00 0.30 -0.26 -0.55 8.42 7.91 1y2pA1 LYS 28 HA 0.00 0.29 0.77 -0.75 4.32 4.62 1y2pA1 LYS 28 HB2 0.00 -0.13 -0.04 -0.04 1.87 1.66 1y2pA1 LYS 28 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1y2pA1 LYS 28 HG2 0.00 0.16 -0.02 -0.04 1.46 1.56 1y2pA1 LYS 28 HG3 0.00 -0.18 -0.52 -0.04 1.46 0.73 1y2pA1 LYS 28 HD2 0.00 -0.08 -0.06 -0.04 1.69 1.52 1y2pA1 LYS 28 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 1y2pA1 LYS 28 HE2 0.00 -0.06 -0.08 -0.04 2.99 2.82 1y2pA1 LYS 28 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1y2pA1 CYS 29 H 0.01 0.30 0.18 -0.55 8.50 8.44 1y2pA1 CYS 29 HA 0.01 0.09 1.04 -0.75 4.58 4.96 1y2pA1 CYS 29 HB2 0.01 0.01 -0.21 -0.04 2.97 2.74 1y2pA1 CYS 29 HB3 0.01 0.07 -0.01 -0.04 2.97 3.00 1y2pA1 LYS 30 H 0.01 0.70 0.47 -0.55 8.42 9.05 1y2pA1 LYS 30 HA 0.01 0.17 1.02 -0.75 4.32 4.77 1y2pA1 LYS 30 HB2 0.01 -0.07 -0.15 -0.04 1.87 1.62 1y2pA1 LYS 30 HB3 0.01 -0.08 0.02 -0.04 1.79 1.71 1y2pA1 LYS 30 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.34 1y2pA1 LYS 30 HG3 0.01 0.16 0.03 -0.04 1.46 1.62 1y2pA1 LYS 30 HD2 0.01 0.02 0.07 -0.04 1.69 1.74 1y2pA1 LYS 30 HD3 0.01 0.03 0.21 -0.04 1.68 1.88 1y2pA1 LYS 30 HE2 0.01 -0.06 -0.13 -0.04 2.99 2.76 1y2pA1 LYS 30 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1y2pA1 CYS 31 H 0.02 0.22 0.21 -0.55 8.50 8.40 1y2pA1 CYS 31 HA 0.04 0.22 0.95 -0.75 4.58 5.04 1y2pA1 CYS 31 HB2 0.03 0.11 0.04 -0.04 2.97 3.11 1y2pA1 CYS 31 HB3 0.02 0.03 0.06 -0.04 2.97 3.04 1y2pA1 ASN 32 H 0.07 0.23 -0.17 -0.55 8.53 8.11 1y2pA1 ASN 32 HA 0.00 0.23 0.73 -0.75 4.76 4.97 1y2pA1 ASN 32 HB2 0.01 -0.04 -0.02 -0.04 2.88 2.79 1y2pA1 ASN 32 HB3 0.03 -0.02 0.09 -0.04 2.79 2.85 1y2pA1 ASN 32 HD21 -0.39 -0.03 0.00 -0.04 7.03 6.56 1y2pA1 ASN 32 HD22 -0.22 0.03 -0.04 -0.04 7.74 7.47 1y2pA1 ARG 33 H 0.01 0.30 -0.45 -0.55 8.46 7.77 1y2pA1 ARG 33 HA 0.01 0.05 0.55 -0.75 4.34 4.20 1y2pA1 ARG 33 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1y2pA1 ARG 33 HB3 0.00 0.01 0.12 -0.04 1.80 1.89 1y2pA1 ARG 33 HG2 0.00 -0.03 -0.23 -0.04 1.67 1.37 1y2pA1 ARG 33 HG3 0.01 0.06 -0.05 -0.04 1.67 1.65 1y2pA1 ARG 33 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1y2pA1 ARG 33 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1y2pA1 CYS 34 H -0.00 0.25 0.14 -0.55 8.50 8.33 1y2pA1 CYS 34 HA -0.02 0.23 0.69 -0.75 4.58 4.73 1y2pA1 CYS 34 HB2 -0.05 0.03 -0.18 -0.04 2.97 2.72 1y2pA1 CYS 34 HB3 -0.04 0.02 0.06 -0.04 2.97 2.97