============================================================================= 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 6.804 -0.598 6.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA17 ALA 1 HA 0.00 -0.07 0.16 -0.75 4.34 3.67 1y2pA17 ALA 1 HB3 0.00 -0.03 -0.12 -0.04 1.41 1.23 1y2pA17 SER 2 H 0.00 0.15 0.01 -0.55 8.46 8.08 1y2pA17 SER 2 HA 0.00 0.17 0.84 -0.75 4.49 4.75 1y2pA17 SER 2 HB2 0.00 -0.03 0.11 -0.04 3.95 3.98 1y2pA17 SER 2 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 1y2pA17 CYS 3 H 0.00 0.23 -0.03 -0.55 8.50 8.15 1y2pA17 CYS 3 HA 0.00 0.13 0.72 -0.75 4.58 4.68 1y2pA17 CYS 3 HB2 0.00 0.06 -0.08 -0.04 2.97 2.91 1y2pA17 CYS 3 HB3 0.00 -0.04 -0.27 -0.04 2.97 2.61 1y2pA17 ARG 4 H 0.00 -0.02 0.20 -0.55 8.46 8.09 1y2pA17 ARG 4 HA 0.00 0.27 0.74 -0.75 4.34 4.60 1y2pA17 ARG 4 HB2 0.00 -0.09 0.13 -0.04 1.90 1.90 1y2pA17 ARG 4 HB3 0.00 0.03 0.03 -0.04 1.80 1.82 1y2pA17 ARG 4 HG2 0.00 0.07 0.06 -0.04 1.67 1.75 1y2pA17 ARG 4 HG3 0.00 -0.00 -0.15 -0.04 1.67 1.48 1y2pA17 ARG 4 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 1y2pA17 ARG 4 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1y2pA17 THR 5 H 0.00 -0.08 0.23 -0.55 8.28 7.88 1y2pA17 THR 5 HA 0.01 0.33 0.70 -0.75 4.39 4.66 1y2pA17 THR 5 HB 0.01 0.02 0.18 -0.04 4.32 4.49 1y2pA17 THR 5 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1y2pA17 PRO 6 HA 0.01 0.05 0.25 -0.51 4.44 4.24 1y2pA17 PRO 6 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 1y2pA17 PRO 6 HB3 0.02 0.30 0.20 -0.04 2.02 2.51 1y2pA17 PRO 6 HG2 0.01 0.12 0.17 -0.04 2.03 2.29 1y2pA17 PRO 6 HG3 0.01 -0.10 0.23 -0.04 2.03 2.13 1y2pA17 PRO 6 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1y2pA17 PRO 6 HD3 0.01 0.25 0.27 -0.04 3.65 4.13 1y2pA17 LYS 7 H 0.01 0.17 -0.11 -0.55 8.42 7.93 1y2pA17 LYS 7 HA 0.00 0.15 0.30 -0.75 4.32 4.02 1y2pA17 LYS 7 HB2 0.00 -0.03 0.00 -0.04 1.87 1.81 1y2pA17 LYS 7 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 1y2pA17 LYS 7 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1y2pA17 LYS 7 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1y2pA17 LYS 7 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1y2pA17 LYS 7 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1y2pA17 LYS 7 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1y2pA17 LYS 7 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1y2pA17 ASP 8 H 0.00 0.13 -0.72 -0.55 8.40 7.26 1y2pA17 ASP 8 HA -0.00 0.11 0.44 -0.75 4.63 4.42 1y2pA17 ASP 8 HB2 0.00 0.24 0.20 -0.04 2.71 3.11 1y2pA17 ASP 8 HB3 -0.00 0.18 0.09 -0.04 2.70 2.92 1y2pA17 CYS 9 H 0.00 0.42 -0.34 -0.55 8.50 8.03 1y2pA17 CYS 9 HA -0.00 0.14 0.54 -0.75 4.58 4.50 1y2pA17 CYS 9 HB2 0.01 0.11 -0.15 -0.04 2.97 2.90 1y2pA17 CYS 9 HB3 0.01 -0.05 -0.02 -0.04 2.97 2.86 1y2pA17 ALA 10 H -0.01 0.32 -0.62 -0.55 8.40 7.54 1y2pA17 ALA 10 HA -0.03 0.08 0.09 -0.75 4.34 3.73 1y2pA17 ALA 10 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 1y2pA17 ASP 11 H -0.02 0.19 -0.38 -0.55 8.40 7.64 1y2pA17 ASP 11 HA -0.03 0.16 0.68 -0.75 4.63 4.68 1y2pA17 ASP 11 HB2 -0.02 -0.00 0.04 -0.04 2.71 2.68 1y2pA17 ASP 11 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81 1y2pA17 PRO 12 HA -0.01 0.09 0.42 -0.51 4.44 4.43 1y2pA17 PRO 12 HB2 -0.00 0.05 0.01 -0.04 2.28 2.31 1y2pA17 PRO 12 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1y2pA17 PRO 12 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 1y2pA17 PRO 12 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 1y2pA17 PRO 12 HD2 -0.01 -0.19 -0.11 -0.04 3.68 3.33 1y2pA17 PRO 12 HD3 -0.01 0.15 0.17 -0.04 3.65 3.91 1y2pA17 CYS 13 H -0.01 0.83 -0.18 -0.55 8.50 8.60 1y2pA17 CYS 13 HA 0.01 -0.00 0.56 -0.75 4.58 4.39 1y2pA17 CYS 13 HB2 0.01 0.24 0.10 -0.04 2.97 3.28 1y2pA17 CYS 13 HB3 0.02 -0.07 0.14 -0.04 2.97 3.03 1y2pA17 ARG 14 H -0.02 0.26 -0.53 -0.55 8.46 7.61 1y2pA17 ARG 14 HA -0.02 -0.08 0.16 -0.75 4.34 3.65 1y2pA17 ARG 14 HB2 -0.06 0.09 -0.00 -0.04 1.90 1.89 1y2pA17 ARG 14 HB3 -0.03 0.23 0.12 -0.04 1.80 2.08 1y2pA17 ARG 14 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 1y2pA17 ARG 14 HG3 -0.02 -0.01 -0.17 -0.04 1.67 1.43 1y2pA17 ARG 14 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 1y2pA17 ARG 14 HD3 -0.06 -0.05 -0.13 -0.04 3.22 2.94 1y2pA17 LYS 15 H -0.01 0.21 -0.65 -0.55 8.42 7.42 1y2pA17 LYS 15 HA -0.00 0.11 0.63 -0.75 4.32 4.30 1y2pA17 LYS 15 HB2 -0.00 0.14 0.16 -0.04 1.87 2.13 1y2pA17 LYS 15 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1y2pA17 LYS 15 HG2 -0.01 0.29 0.01 -0.04 1.46 1.71 1y2pA17 LYS 15 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.29 1y2pA17 LYS 15 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.51 1y2pA17 LYS 15 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 1y2pA17 LYS 15 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1y2pA17 LYS 15 HE3 -0.01 0.02 -0.19 -0.04 2.99 2.77 1y2pA17 GLU 16 H 0.00 0.35 0.08 -0.55 8.60 8.49 1y2pA17 GLU 16 HA 0.00 0.07 0.32 -0.75 4.29 3.94 1y2pA17 GLU 16 HB2 0.01 -0.02 0.24 -0.04 2.09 2.27 1y2pA17 GLU 16 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1y2pA17 GLU 16 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 1y2pA17 GLU 16 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 1y2pA17 THR 17 H 0.01 0.52 0.11 -0.55 8.28 8.38 1y2pA17 THR 17 HA 0.01 0.19 0.88 -0.75 4.39 4.73 1y2pA17 THR 17 HB 0.03 0.07 0.09 -0.04 4.32 4.47 1y2pA17 THR 17 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 1y2pA17 GLY 18 H 0.01 0.22 -0.07 -0.55 8.43 8.04 1y2pA17 GLY 18 HA2 0.00 0.33 0.32 -0.51 4.01 4.15 1y2pA17 GLY 18 HA3 0.01 0.12 0.69 -0.51 4.01 4.32 1y2pA17 CYS 19 H 0.03 0.12 -0.25 -0.55 8.50 7.85 1y2pA17 CYS 19 HA 0.03 0.26 0.91 -0.75 4.58 5.03 1y2pA17 CYS 19 HB2 0.12 -0.05 -0.02 -0.04 2.97 2.99 1y2pA17 CYS 19 HB3 0.36 -0.03 -0.01 -0.04 2.97 3.25 1y2pA17 PRO 20 HA -0.12 0.37 0.52 -0.51 4.44 4.70 1y2pA17 PRO 20 HB2 -0.28 -0.05 0.23 -0.04 2.28 2.14 1y2pA17 PRO 20 HB3 -0.16 0.06 0.13 -0.04 2.02 2.02 1y2pA17 PRO 20 HG2 -0.78 -0.01 -0.00 -0.04 2.03 1.19 1y2pA17 PRO 20 HG3 -0.24 0.04 0.08 -0.04 2.03 1.87 1y2pA17 PRO 20 HD2 -0.26 0.06 0.17 -0.04 3.68 3.61 1y2pA17 PRO 20 HD3 -0.12 0.26 0.20 -0.04 3.65 3.96 1y2pA17 TYR 21 H 0.02 0.27 -0.92 -0.55 8.29 7.10 1y2pA17 TYR 21 HA 0.00 0.21 0.89 -0.75 4.56 4.91 1y2pA17 TYR 21 HB2 0.00 0.02 -0.04 -0.04 3.06 3.00 1y2pA17 TYR 21 HB3 0.00 -0.05 0.11 -0.04 2.98 3.00 1y2pA17 TYR 21 HD2 0.00 0.00 -0.05 -0.04 7.15 7.06 1y2pA17 TYR 21 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1y2pA17 GLY 22 H 0.15 0.24 0.16 -0.55 8.43 8.43 1y2pA17 GLY 22 HA2 0.06 -0.03 0.39 -0.51 4.01 3.92 1y2pA17 GLY 22 HA3 0.05 0.18 0.57 -0.51 4.01 4.29 1y2pA17 LYS 23 H 0.03 1.03 0.37 -0.55 8.42 9.30 1y2pA17 LYS 23 HA 0.02 0.03 0.79 -0.75 4.32 4.41 1y2pA17 LYS 23 HB2 0.02 -0.02 -0.18 -0.04 1.87 1.65 1y2pA17 LYS 23 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 1y2pA17 LYS 23 HG2 0.01 -0.01 0.13 -0.04 1.46 1.55 1y2pA17 LYS 23 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 1y2pA17 LYS 23 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1y2pA17 LYS 23 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1y2pA17 LYS 23 HE2 0.01 -0.07 -0.40 -0.04 2.99 2.48 1y2pA17 LYS 23 HE3 0.01 0.06 -0.24 -0.04 2.99 2.78 1y2pA17 CYS 24 H 0.01 0.14 0.11 -0.55 8.50 8.22 1y2pA17 CYS 24 HA 0.01 0.01 0.80 -0.75 4.58 4.64 1y2pA17 CYS 24 HB2 0.01 -0.04 -0.44 -0.04 2.97 2.46 1y2pA17 CYS 24 HB3 0.01 -0.08 -0.19 -0.04 2.97 2.67 1y2pA17 MET 25 H 0.01 0.47 -0.08 -0.55 8.47 8.31 1y2pA17 MET 25 HA 0.00 0.14 0.48 -0.75 4.52 4.39 1y2pA17 MET 25 HB2 0.00 -0.01 -0.20 -0.04 2.15 1.91 1y2pA17 MET 25 HB3 0.00 -0.11 -0.07 -0.04 2.03 1.81 1y2pA17 MET 25 HG2 0.00 0.05 -0.05 -0.04 2.63 2.59 1y2pA17 MET 25 HG3 0.00 -0.09 0.06 -0.04 2.56 2.50 1y2pA17 MET 25 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 1y2pA17 ASN 26 H 0.00 0.11 0.10 -0.55 8.53 8.20 1y2pA17 ASN 26 HA 0.00 0.10 0.37 -0.75 4.76 4.48 1y2pA17 ASN 26 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 1y2pA17 ASN 26 HB3 0.00 -0.07 0.08 -0.04 2.79 2.76 1y2pA17 ASN 26 HD21 0.00 -0.01 -0.23 -0.04 7.03 6.75 1y2pA17 ASN 26 HD22 0.00 0.00 -0.08 -0.04 7.74 7.63 1y2pA17 ARG 27 H 0.00 0.01 -0.25 -0.55 8.46 7.67 1y2pA17 ARG 27 HA 0.00 0.26 0.31 -0.75 4.34 4.16 1y2pA17 ARG 27 HB2 0.00 0.07 -0.04 -0.04 1.90 1.88 1y2pA17 ARG 27 HB3 0.00 -0.06 0.12 -0.04 1.80 1.83 1y2pA17 ARG 27 HG2 0.00 -0.02 0.07 -0.04 1.67 1.69 1y2pA17 ARG 27 HG3 0.00 -0.04 0.11 -0.04 1.67 1.70 1y2pA17 ARG 27 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1y2pA17 ARG 27 HD3 0.00 -0.01 -0.12 -0.04 3.22 3.05 1y2pA17 LYS 28 H 0.00 0.31 -0.23 -0.55 8.42 7.95 1y2pA17 LYS 28 HA 0.00 0.22 0.39 -0.75 4.32 4.17 1y2pA17 LYS 28 HB2 0.00 -0.16 -0.06 -0.04 1.87 1.61 1y2pA17 LYS 28 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 1y2pA17 LYS 28 HG2 0.00 0.10 0.21 -0.04 1.46 1.72 1y2pA17 LYS 28 HG3 0.00 0.00 -0.13 -0.04 1.46 1.30 1y2pA17 LYS 28 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 1y2pA17 LYS 28 HD3 0.00 0.02 0.03 -0.04 1.68 1.68 1y2pA17 LYS 28 HE2 0.00 -0.09 -0.05 -0.04 2.99 2.81 1y2pA17 LYS 28 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 1y2pA17 CYS 29 H 0.00 0.35 0.21 -0.55 8.50 8.52 1y2pA17 CYS 29 HA 0.01 -0.07 0.74 -0.75 4.58 4.50 1y2pA17 CYS 29 HB2 0.01 -0.00 -0.29 -0.04 2.97 2.64 1y2pA17 CYS 29 HB3 0.01 0.12 -0.08 -0.04 2.97 2.97 1y2pA17 LYS 30 H 0.01 0.84 0.36 -0.55 8.42 9.08 1y2pA17 LYS 30 HA 0.01 0.16 0.89 -0.75 4.32 4.63 1y2pA17 LYS 30 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 1y2pA17 LYS 30 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1y2pA17 LYS 30 HG2 0.01 0.14 0.03 -0.04 1.46 1.60 1y2pA17 LYS 30 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 1y2pA17 LYS 30 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 1y2pA17 LYS 30 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1y2pA17 LYS 30 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1y2pA17 LYS 30 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.79 1y2pA17 CYS 31 H 0.02 0.18 0.15 -0.55 8.50 8.30 1y2pA17 CYS 31 HA 0.04 0.12 0.68 -0.75 4.58 4.66 1y2pA17 CYS 31 HB2 0.02 -0.00 0.04 -0.04 2.97 3.00 1y2pA17 CYS 31 HB3 0.04 0.14 0.09 -0.04 2.97 3.20 1y2pA17 ASN 32 H 0.08 0.38 -0.27 -0.55 8.53 8.18 1y2pA17 ASN 32 HA 0.02 0.14 0.38 -0.75 4.76 4.55 1y2pA17 ASN 32 HB2 0.08 -0.08 -0.09 -0.04 2.88 2.75 1y2pA17 ASN 32 HB3 0.12 -0.00 0.03 -0.04 2.79 2.90 1y2pA17 ASN 32 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 1y2pA17 ASN 32 HD22 -0.10 0.03 -0.05 -0.04 7.74 7.58 1y2pA17 ARG 33 H 0.02 0.61 -0.05 -0.55 8.46 8.48 1y2pA17 ARG 33 HA 0.02 0.15 0.78 -0.75 4.34 4.54 1y2pA17 ARG 33 HB2 0.02 0.01 0.03 -0.04 1.90 1.91 1y2pA17 ARG 33 HB3 0.01 0.02 0.18 -0.04 1.80 1.97 1y2pA17 ARG 33 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 1y2pA17 ARG 33 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1y2pA17 ARG 33 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1y2pA17 ARG 33 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1y2pA17 CYS 34 H -0.01 0.39 -0.17 -0.55 8.50 8.16 1y2pA17 CYS 34 HA -0.01 0.24 0.68 -0.75 4.58 4.73 1y2pA17 CYS 34 HB2 -0.04 -0.02 -0.18 -0.04 2.97 2.69 1y2pA17 CYS 34 HB3 -0.06 0.04 -0.00 -0.04 2.97 2.90