============================================================================= 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 6.908 -1.191 6.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA20 ALA 1 HA -0.00 -0.03 0.12 -0.75 4.34 3.67 1y2pA20 ALA 1 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1y2pA20 SER 2 H -0.00 0.17 0.02 -0.55 8.46 8.10 1y2pA20 SER 2 HA -0.00 0.17 0.91 -0.75 4.49 4.82 1y2pA20 SER 2 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 1y2pA20 SER 2 HB3 -0.00 -0.04 0.21 -0.04 3.93 4.05 1y2pA20 CYS 3 H 0.00 0.24 -0.01 -0.55 8.50 8.18 1y2pA20 CYS 3 HA -0.00 0.04 0.16 -0.75 4.58 4.02 1y2pA20 CYS 3 HB2 -0.00 0.02 -0.13 -0.04 2.97 2.83 1y2pA20 CYS 3 HB3 0.00 -0.02 -0.13 -0.04 2.97 2.79 1y2pA20 ARG 4 H -0.00 -0.10 0.15 -0.55 8.46 7.96 1y2pA20 ARG 4 HA 0.00 0.37 0.81 -0.75 4.34 4.77 1y2pA20 ARG 4 HB2 -0.00 0.08 -0.04 -0.04 1.90 1.89 1y2pA20 ARG 4 HB3 -0.00 -0.08 0.02 -0.04 1.80 1.70 1y2pA20 ARG 4 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 1y2pA20 ARG 4 HG3 0.00 0.08 0.09 -0.04 1.67 1.80 1y2pA20 ARG 4 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1y2pA20 ARG 4 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 1y2pA20 THR 5 H 0.00 -0.09 0.17 -0.55 8.28 7.81 1y2pA20 THR 5 HA 0.00 0.26 0.53 -0.75 4.39 4.43 1y2pA20 THR 5 HB 0.00 -0.09 0.01 -0.04 4.32 4.19 1y2pA20 THR 5 HG23 0.00 0.10 0.00 -0.04 1.22 1.29 1y2pA20 PRO 6 HA 0.01 0.05 0.12 -0.51 4.44 4.10 1y2pA20 PRO 6 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 1y2pA20 PRO 6 HB3 0.02 0.27 -0.01 -0.04 2.02 2.26 1y2pA20 PRO 6 HG2 0.01 0.13 0.13 -0.04 2.03 2.27 1y2pA20 PRO 6 HG3 0.01 -0.14 0.19 -0.04 2.03 2.04 1y2pA20 PRO 6 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 1y2pA20 PRO 6 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 1y2pA20 LYS 7 H 0.00 0.16 -0.20 -0.55 8.42 7.83 1y2pA20 LYS 7 HA -0.01 0.16 0.38 -0.75 4.32 4.09 1y2pA20 LYS 7 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 1y2pA20 LYS 7 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 1y2pA20 LYS 7 HG2 0.00 -0.05 0.01 -0.04 1.46 1.39 1y2pA20 LYS 7 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 1y2pA20 LYS 7 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 1y2pA20 LYS 7 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 1y2pA20 LYS 7 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1y2pA20 LYS 7 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1y2pA20 ASP 8 H -0.00 0.39 -0.62 -0.55 8.40 7.62 1y2pA20 ASP 8 HA -0.01 0.18 0.58 -0.75 4.63 4.63 1y2pA20 ASP 8 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 1y2pA20 ASP 8 HB3 -0.00 -0.08 0.23 -0.04 2.70 2.81 1y2pA20 CYS 9 H -0.00 0.31 -0.10 -0.55 8.50 8.16 1y2pA20 CYS 9 HA -0.01 0.16 0.57 -0.75 4.58 4.55 1y2pA20 CYS 9 HB2 -0.00 -0.03 0.00 -0.04 2.97 2.90 1y2pA20 CYS 9 HB3 -0.00 0.01 -0.03 -0.04 2.97 2.90 1y2pA20 ALA 10 H -0.02 0.15 -0.73 -0.55 8.40 7.25 1y2pA20 ALA 10 HA -0.05 0.05 0.16 -0.75 4.34 3.75 1y2pA20 ALA 10 HB3 -0.06 0.07 0.00 -0.04 1.41 1.38 1y2pA20 ASP 11 H -0.03 0.20 -0.46 -0.55 8.40 7.56 1y2pA20 ASP 11 HA -0.04 0.15 0.62 -0.75 4.63 4.60 1y2pA20 ASP 11 HB2 -0.03 0.01 0.03 -0.04 2.71 2.68 1y2pA20 ASP 11 HB3 -0.02 0.08 0.07 -0.04 2.70 2.80 1y2pA20 PRO 12 HA -0.01 0.09 0.46 -0.51 4.44 4.47 1y2pA20 PRO 12 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 1y2pA20 PRO 12 HB3 -0.01 0.08 0.10 -0.04 2.02 2.16 1y2pA20 PRO 12 HG2 -0.01 -0.10 0.18 -0.04 2.03 2.07 1y2pA20 PRO 12 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1y2pA20 PRO 12 HD2 -0.02 -0.07 0.04 -0.04 3.68 3.60 1y2pA20 PRO 12 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 1y2pA20 CYS 13 H -0.01 0.90 -0.10 -0.55 8.50 8.74 1y2pA20 CYS 13 HA 0.00 -0.05 0.50 -0.75 4.58 4.28 1y2pA20 CYS 13 HB2 -0.01 0.14 0.08 -0.04 2.97 3.14 1y2pA20 CYS 13 HB3 0.01 0.07 0.14 -0.04 2.97 3.15 1y2pA20 ARG 14 H -0.03 0.25 -0.72 -0.55 8.46 7.40 1y2pA20 ARG 14 HA -0.03 -0.10 -0.17 -0.75 4.34 3.30 1y2pA20 ARG 14 HB2 -0.09 0.01 -0.07 -0.04 1.90 1.70 1y2pA20 ARG 14 HB3 -0.05 0.14 0.15 -0.04 1.80 2.00 1y2pA20 ARG 14 HG2 -0.04 0.07 -0.03 -0.04 1.67 1.63 1y2pA20 ARG 14 HG3 -0.07 -0.05 -0.00 -0.04 1.67 1.50 1y2pA20 ARG 14 HD2 -0.03 0.00 -0.07 -0.04 3.22 3.07 1y2pA20 ARG 14 HD3 -0.02 0.00 -0.27 -0.04 3.22 2.89 1y2pA20 LYS 15 H -0.01 0.25 -0.60 -0.55 8.42 7.51 1y2pA20 LYS 15 HA -0.01 0.16 0.84 -0.75 4.32 4.56 1y2pA20 LYS 15 HB2 -0.01 0.08 0.18 -0.04 1.87 2.08 1y2pA20 LYS 15 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.72 1y2pA20 LYS 15 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1y2pA20 LYS 15 HG3 -0.01 0.14 -0.14 -0.04 1.46 1.41 1y2pA20 LYS 15 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 1y2pA20 LYS 15 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 1y2pA20 LYS 15 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1y2pA20 LYS 15 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1y2pA20 GLU 16 H -0.00 0.57 0.13 -0.55 8.60 8.74 1y2pA20 GLU 16 HA 0.00 0.07 0.43 -0.75 4.29 4.04 1y2pA20 GLU 16 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1y2pA20 GLU 16 HB3 0.00 -0.08 0.22 -0.04 1.99 2.10 1y2pA20 GLU 16 HG2 0.01 0.00 -0.21 -0.04 2.34 2.10 1y2pA20 GLU 16 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1y2pA20 THR 17 H 0.01 0.67 0.17 -0.55 8.28 8.58 1y2pA20 THR 17 HA 0.01 0.22 0.87 -0.75 4.39 4.74 1y2pA20 THR 17 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 1y2pA20 THR 17 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1y2pA20 GLY 18 H 0.01 0.10 -0.33 -0.55 8.43 7.66 1y2pA20 GLY 18 HA2 0.00 0.37 0.23 -0.51 4.01 4.10 1y2pA20 GLY 18 HA3 0.02 0.09 0.50 -0.51 4.01 4.10 1y2pA20 CYS 19 H 0.03 0.06 -0.53 -0.55 8.50 7.52 1y2pA20 CYS 19 HA 0.05 0.25 0.83 -0.75 4.58 4.96 1y2pA20 CYS 19 HB2 0.15 -0.09 -0.03 -0.04 2.97 2.95 1y2pA20 CYS 19 HB3 0.51 -0.01 -0.04 -0.04 2.97 3.39 1y2pA20 PRO 20 HA -0.16 0.35 0.55 -0.51 4.44 4.68 1y2pA20 PRO 20 HB2 -0.31 -0.06 0.22 -0.04 2.28 2.09 1y2pA20 PRO 20 HB3 -0.18 0.09 0.13 -0.04 2.02 2.01 1y2pA20 PRO 20 HG2 -0.82 -0.02 0.02 -0.04 2.03 1.16 1y2pA20 PRO 20 HG3 -0.24 0.04 0.08 -0.04 2.03 1.87 1y2pA20 PRO 20 HD2 -0.31 0.06 0.18 -0.04 3.68 3.57 1y2pA20 PRO 20 HD3 -0.13 0.30 0.19 -0.04 3.65 3.96 1y2pA20 TYR 21 H -0.02 0.50 -0.80 -0.55 8.29 7.42 1y2pA20 TYR 21 HA 0.00 0.20 0.84 -0.75 4.56 4.84 1y2pA20 TYR 21 HB2 0.00 0.02 -0.09 -0.04 3.06 2.95 1y2pA20 TYR 21 HB3 0.00 -0.04 0.09 -0.04 2.98 2.99 1y2pA20 TYR 21 HD2 0.00 -0.01 -0.08 -0.04 7.15 7.02 1y2pA20 TYR 21 HE2 0.00 0.02 -0.03 -0.04 6.85 6.79 1y2pA20 GLY 22 H 0.15 0.24 0.17 -0.55 8.43 8.44 1y2pA20 GLY 22 HA2 0.06 0.04 0.21 -0.51 4.01 3.81 1y2pA20 GLY 22 HA3 0.05 0.15 0.73 -0.51 4.01 4.43 1y2pA20 LYS 23 H 0.03 1.01 0.38 -0.55 8.42 9.28 1y2pA20 LYS 23 HA 0.02 0.08 0.73 -0.75 4.32 4.39 1y2pA20 LYS 23 HB2 0.02 0.01 -0.10 -0.04 1.87 1.76 1y2pA20 LYS 23 HB3 0.01 0.02 0.00 -0.04 1.79 1.79 1y2pA20 LYS 23 HG2 0.01 -0.11 0.10 -0.04 1.46 1.42 1y2pA20 LYS 23 HG3 0.01 0.01 0.06 -0.04 1.46 1.51 1y2pA20 LYS 23 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1y2pA20 LYS 23 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1y2pA20 LYS 23 HE2 0.01 -0.03 -0.30 -0.04 2.99 2.62 1y2pA20 LYS 23 HE3 0.01 0.12 -0.35 -0.04 2.99 2.73 1y2pA20 CYS 24 H 0.01 0.20 0.13 -0.55 8.50 8.30 1y2pA20 CYS 24 HA 0.01 0.04 0.88 -0.75 4.58 4.75 1y2pA20 CYS 24 HB2 0.01 -0.07 -0.52 -0.04 2.97 2.35 1y2pA20 CYS 24 HB3 0.01 -0.01 -0.25 -0.04 2.97 2.67 1y2pA20 MET 25 H 0.01 0.62 0.02 -0.55 8.47 8.57 1y2pA20 MET 25 HA 0.00 0.18 0.82 -0.75 4.52 4.78 1y2pA20 MET 25 HB2 0.00 0.12 0.15 -0.04 2.15 2.39 1y2pA20 MET 25 HB3 0.00 -0.21 0.14 -0.04 2.03 1.93 1y2pA20 MET 25 HG2 0.00 -0.18 0.15 -0.04 2.63 2.57 1y2pA20 MET 25 HG3 0.00 0.06 0.10 -0.04 2.56 2.68 1y2pA20 MET 25 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1y2pA20 ASN 26 H 0.00 0.15 0.12 -0.55 8.53 8.26 1y2pA20 ASN 26 HA 0.00 0.12 0.26 -0.75 4.76 4.39 1y2pA20 ASN 26 HB2 0.00 -0.00 0.15 -0.04 2.88 2.99 1y2pA20 ASN 26 HB3 0.00 -0.04 0.08 -0.04 2.79 2.79 1y2pA20 ASN 26 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1y2pA20 ASN 26 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1y2pA20 ARG 27 H 0.00 -0.09 -0.37 -0.55 8.46 7.45 1y2pA20 ARG 27 HA 0.00 0.41 0.93 -0.75 4.34 4.92 1y2pA20 ARG 27 HB2 0.00 -0.07 -0.02 -0.04 1.90 1.77 1y2pA20 ARG 27 HB3 0.00 0.01 0.11 -0.04 1.80 1.89 1y2pA20 ARG 27 HG2 0.00 -0.06 -0.45 -0.04 1.67 1.12 1y2pA20 ARG 27 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.53 1y2pA20 ARG 27 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.12 1y2pA20 ARG 27 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 1y2pA20 LYS 28 H 0.00 0.02 -0.25 -0.55 8.42 7.65 1y2pA20 LYS 28 HA 0.00 0.19 0.95 -0.75 4.32 4.71 1y2pA20 LYS 28 HB2 0.00 -0.06 0.02 -0.04 1.87 1.79 1y2pA20 LYS 28 HB3 0.00 0.11 0.02 -0.04 1.79 1.88 1y2pA20 LYS 28 HG2 0.00 0.21 -0.30 -0.04 1.46 1.33 1y2pA20 LYS 28 HG3 0.00 -0.19 -0.30 -0.04 1.46 0.93 1y2pA20 LYS 28 HD2 0.00 0.05 -0.04 -0.04 1.69 1.67 1y2pA20 LYS 28 HD3 0.00 0.01 -0.06 -0.04 1.68 1.58 1y2pA20 LYS 28 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1y2pA20 LYS 28 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1y2pA20 CYS 29 H 0.00 0.23 0.16 -0.55 8.50 8.34 1y2pA20 CYS 29 HA 0.01 -0.04 0.79 -0.75 4.58 4.57 1y2pA20 CYS 29 HB2 0.00 -0.08 -0.08 -0.04 2.97 2.78 1y2pA20 CYS 29 HB3 0.00 0.06 0.00 -0.04 2.97 2.99 1y2pA20 LYS 30 H 0.01 0.92 0.48 -0.55 8.42 9.28 1y2pA20 LYS 30 HA 0.01 0.11 0.74 -0.75 4.32 4.43 1y2pA20 LYS 30 HB2 0.01 0.00 0.01 -0.04 1.87 1.85 1y2pA20 LYS 30 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1y2pA20 LYS 30 HG2 0.01 0.17 -0.05 -0.04 1.46 1.55 1y2pA20 LYS 30 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 1y2pA20 LYS 30 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1y2pA20 LYS 30 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1y2pA20 LYS 30 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1y2pA20 LYS 30 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1y2pA20 CYS 31 H 0.02 0.14 0.14 -0.55 8.50 8.25 1y2pA20 CYS 31 HA 0.03 0.14 0.48 -0.75 4.58 4.49 1y2pA20 CYS 31 HB2 0.02 -0.02 0.06 -0.04 2.97 3.00 1y2pA20 CYS 31 HB3 0.04 0.10 0.14 -0.04 2.97 3.20 1y2pA20 ASN 32 H 0.08 0.42 -0.16 -0.55 8.53 8.32 1y2pA20 ASN 32 HA 0.03 0.23 0.70 -0.75 4.76 4.97 1y2pA20 ASN 32 HB2 0.08 -0.09 -0.10 -0.04 2.88 2.72 1y2pA20 ASN 32 HB3 0.11 -0.01 0.01 -0.04 2.79 2.86 1y2pA20 ASN 32 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1y2pA20 ASN 32 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.66 1y2pA20 ARG 33 H 0.03 0.27 -0.41 -0.55 8.46 7.80 1y2pA20 ARG 33 HA 0.04 0.10 0.54 -0.75 4.34 4.26 1y2pA20 ARG 33 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1y2pA20 ARG 33 HB3 0.02 0.01 0.13 -0.04 1.80 1.91 1y2pA20 ARG 33 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1y2pA20 ARG 33 HG3 0.01 -0.04 -0.19 -0.04 1.67 1.41 1y2pA20 ARG 33 HD2 0.03 -0.00 0.06 -0.04 3.22 3.26 1y2pA20 ARG 33 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 1y2pA20 CYS 34 H 0.01 0.31 0.13 -0.55 8.50 8.41 1y2pA20 CYS 34 HA -0.01 0.23 0.70 -0.75 4.58 4.75 1y2pA20 CYS 34 HB2 -0.03 0.02 0.07 -0.04 2.97 2.99 1y2pA20 CYS 34 HB3 -0.02 -0.00 0.04 -0.04 2.97 2.94