============================================================================= 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 7.088 0.727 5.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2pA2 ALA 1 HA -0.01 -0.09 0.17 -0.75 4.34 3.66 1y2pA2 ALA 1 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.24 1y2pA2 SER 2 H -0.00 0.14 0.06 -0.55 8.46 8.10 1y2pA2 SER 2 HA -0.00 0.17 0.87 -0.75 4.49 4.77 1y2pA2 SER 2 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.95 1y2pA2 SER 2 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 1y2pA2 CYS 3 H 0.00 0.23 -0.04 -0.55 8.50 8.15 1y2pA2 CYS 3 HA 0.00 0.14 0.72 -0.75 4.58 4.69 1y2pA2 CYS 3 HB2 0.00 0.06 -0.12 -0.04 2.97 2.87 1y2pA2 CYS 3 HB3 0.00 -0.03 -0.24 -0.04 2.97 2.67 1y2pA2 ARG 4 H 0.00 0.02 0.15 -0.55 8.46 8.08 1y2pA2 ARG 4 HA 0.00 0.26 0.80 -0.75 4.34 4.65 1y2pA2 ARG 4 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 1y2pA2 ARG 4 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 1y2pA2 ARG 4 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 1y2pA2 ARG 4 HG3 0.00 0.05 0.09 -0.04 1.67 1.77 1y2pA2 ARG 4 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 1y2pA2 ARG 4 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 1y2pA2 THR 5 H 0.00 -0.07 0.19 -0.55 8.28 7.86 1y2pA2 THR 5 HA 0.01 0.32 0.61 -0.75 4.39 4.58 1y2pA2 THR 5 HB 0.01 -0.07 0.07 -0.04 4.32 4.28 1y2pA2 THR 5 HG23 0.00 0.06 -0.02 -0.04 1.22 1.22 1y2pA2 PRO 6 HA 0.01 0.02 0.24 -0.51 4.44 4.20 1y2pA2 PRO 6 HB2 0.02 0.18 0.09 -0.04 2.28 2.54 1y2pA2 PRO 6 HB3 0.02 -0.04 0.26 -0.04 2.02 2.22 1y2pA2 PRO 6 HG2 0.01 -0.04 0.16 -0.04 2.03 2.12 1y2pA2 PRO 6 HG3 0.01 0.13 0.15 -0.04 2.03 2.28 1y2pA2 PRO 6 HD2 0.01 0.13 0.26 -0.04 3.68 4.04 1y2pA2 PRO 6 HD3 0.01 0.24 0.19 -0.04 3.65 4.05 1y2pA2 LYS 7 H 0.02 0.19 -0.09 -0.55 8.42 7.98 1y2pA2 LYS 7 HA 0.03 0.20 0.43 -0.75 4.32 4.22 1y2pA2 LYS 7 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 1y2pA2 LYS 7 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1y2pA2 LYS 7 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 1y2pA2 LYS 7 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1y2pA2 LYS 7 HD2 0.05 0.13 0.10 -0.04 1.69 1.93 1y2pA2 LYS 7 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 1y2pA2 LYS 7 HE2 0.12 -0.08 0.11 -0.04 2.99 3.11 1y2pA2 LYS 7 HE3 0.05 0.02 0.04 -0.04 2.99 3.06 1y2pA2 ASP 8 H 0.01 0.14 -0.91 -0.55 8.40 7.09 1y2pA2 ASP 8 HA 0.00 0.18 0.68 -0.75 4.63 4.73 1y2pA2 ASP 8 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 1y2pA2 ASP 8 HB3 0.00 0.17 0.24 -0.04 2.70 3.07 1y2pA2 CYS 9 H 0.01 0.40 -0.34 -0.55 8.50 8.02 1y2pA2 CYS 9 HA -0.01 0.16 0.56 -0.75 4.58 4.54 1y2pA2 CYS 9 HB2 0.01 0.23 -0.10 -0.04 2.97 3.07 1y2pA2 CYS 9 HB3 -0.01 -0.09 -0.02 -0.04 2.97 2.81 1y2pA2 ALA 10 H 0.00 0.25 -1.03 -0.55 8.40 7.07 1y2pA2 ALA 10 HA -0.03 0.05 0.17 -0.75 4.34 3.78 1y2pA2 ALA 10 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1y2pA2 ASP 11 H -0.01 0.18 -0.36 -0.55 8.40 7.66 1y2pA2 ASP 11 HA -0.02 0.16 0.63 -0.75 4.63 4.64 1y2pA2 ASP 11 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 1y2pA2 ASP 11 HB3 -0.01 0.08 0.10 -0.04 2.70 2.84 1y2pA2 PRO 12 HA -0.02 0.08 0.44 -0.51 4.44 4.43 1y2pA2 PRO 12 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 1y2pA2 PRO 12 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1y2pA2 PRO 12 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.07 1y2pA2 PRO 12 HG3 -0.01 0.10 0.10 -0.04 2.03 2.19 1y2pA2 PRO 12 HD2 -0.01 -0.05 0.10 -0.04 3.68 3.68 1y2pA2 PRO 12 HD3 -0.01 0.14 0.11 -0.04 3.65 3.85 1y2pA2 CYS 13 H -0.03 0.85 -0.17 -0.55 8.50 8.60 1y2pA2 CYS 13 HA -0.04 -0.04 0.39 -0.75 4.58 4.14 1y2pA2 CYS 13 HB2 -0.06 0.16 0.07 -0.04 2.97 3.10 1y2pA2 CYS 13 HB3 -0.08 0.02 0.11 -0.04 2.97 2.98 1y2pA2 ARG 14 H -0.06 0.25 -0.65 -0.55 8.46 7.45 1y2pA2 ARG 14 HA -0.10 -0.14 -0.01 -0.75 4.34 3.34 1y2pA2 ARG 14 HB2 -0.07 0.16 -0.03 -0.04 1.90 1.92 1y2pA2 ARG 14 HB3 -0.04 0.08 0.05 -0.04 1.80 1.85 1y2pA2 ARG 14 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.52 1y2pA2 ARG 14 HG3 -0.07 0.10 -0.09 -0.04 1.67 1.57 1y2pA2 ARG 14 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 1y2pA2 ARG 14 HD3 -0.04 0.01 0.00 -0.04 3.22 3.16 1y2pA2 LYS 15 H -0.04 0.34 -0.47 -0.55 8.42 7.70 1y2pA2 LYS 15 HA -0.02 0.10 0.65 -0.75 4.32 4.29 1y2pA2 LYS 15 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 1y2pA2 LYS 15 HB3 -0.02 0.09 0.18 -0.04 1.79 2.00 1y2pA2 LYS 15 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.24 1y2pA2 LYS 15 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 1y2pA2 LYS 15 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1y2pA2 LYS 15 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1y2pA2 LYS 15 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1y2pA2 LYS 15 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1y2pA2 GLU 16 H -0.03 0.52 0.06 -0.55 8.60 8.60 1y2pA2 GLU 16 HA -0.02 0.08 0.40 -0.75 4.29 4.00 1y2pA2 GLU 16 HB2 -0.02 0.04 0.17 -0.04 2.09 2.23 1y2pA2 GLU 16 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 1y2pA2 GLU 16 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1y2pA2 GLU 16 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1y2pA2 THR 17 H -0.04 0.58 0.19 -0.55 8.28 8.45 1y2pA2 THR 17 HA -0.02 0.24 0.98 -0.75 4.39 4.83 1y2pA2 THR 17 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 1y2pA2 THR 17 HG23 -0.07 -0.06 0.05 -0.04 1.22 1.10 1y2pA2 GLY 18 H -0.06 0.25 -0.02 -0.55 8.43 8.05 1y2pA2 GLY 18 HA2 -0.06 0.40 0.37 -0.51 4.01 4.22 1y2pA2 GLY 18 HA3 -0.05 0.09 0.57 -0.51 4.01 4.11 1y2pA2 CYS 19 H -0.14 0.09 -0.43 -0.55 8.50 7.47 1y2pA2 CYS 19 HA -0.40 0.23 0.75 -0.75 4.58 4.41 1y2pA2 CYS 19 HB2 -0.31 -0.06 0.02 -0.04 2.97 2.59 1y2pA2 CYS 19 HB3 -1.22 0.02 -0.01 -0.04 2.97 1.72 1y2pA2 PRO 20 HA -0.12 0.30 0.47 -0.51 4.44 4.58 1y2pA2 PRO 20 HB2 -0.02 -0.05 0.21 -0.04 2.28 2.38 1y2pA2 PRO 20 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 1y2pA2 PRO 20 HG2 0.03 -0.01 -0.02 -0.04 2.03 1.99 1y2pA2 PRO 20 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 1y2pA2 PRO 20 HD2 -0.50 0.06 0.17 -0.04 3.68 3.37 1y2pA2 PRO 20 HD3 -0.18 0.36 0.28 -0.04 3.65 4.07 1y2pA2 TYR 21 H -0.64 0.18 -0.89 -0.55 8.29 6.39 1y2pA2 TYR 21 HA 0.00 0.17 0.74 -0.75 4.56 4.71 1y2pA2 TYR 21 HB2 0.00 -0.02 0.01 -0.04 3.06 3.01 1y2pA2 TYR 21 HB3 0.00 0.06 -0.01 -0.04 2.98 2.99 1y2pA2 TYR 21 HD2 0.00 -0.03 -0.18 -0.04 7.15 6.90 1y2pA2 TYR 21 HE2 0.00 0.10 0.04 -0.04 6.85 6.95 1y2pA2 GLY 22 H 0.15 0.28 0.14 -0.55 8.43 8.45 1y2pA2 GLY 22 HA2 0.10 0.02 0.36 -0.51 4.01 3.98 1y2pA2 GLY 22 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 1y2pA2 LYS 23 H 0.03 0.81 0.29 -0.55 8.42 8.99 1y2pA2 LYS 23 HA 0.02 0.04 0.87 -0.75 4.32 4.50 1y2pA2 LYS 23 HB2 0.02 -0.01 -0.21 -0.04 1.87 1.64 1y2pA2 LYS 23 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 1y2pA2 LYS 23 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1y2pA2 LYS 23 HG3 0.01 0.04 0.05 -0.04 1.46 1.53 1y2pA2 LYS 23 HD2 0.01 0.02 0.08 -0.04 1.69 1.75 1y2pA2 LYS 23 HD3 0.02 -0.09 0.23 -0.04 1.68 1.79 1y2pA2 LYS 23 HE2 0.01 -0.03 0.04 -0.04 2.99 2.98 1y2pA2 LYS 23 HE3 0.02 0.08 -0.08 -0.04 2.99 2.98 1y2pA2 CYS 24 H 0.01 0.18 0.17 -0.55 8.50 8.31 1y2pA2 CYS 24 HA 0.01 0.08 1.09 -0.75 4.58 5.01 1y2pA2 CYS 24 HB2 0.01 -0.02 -0.54 -0.04 2.97 2.39 1y2pA2 CYS 24 HB3 0.01 -0.06 -0.16 -0.04 2.97 2.71 1y2pA2 MET 25 H 0.01 0.56 -0.03 -0.55 8.47 8.46 1y2pA2 MET 25 HA 0.01 0.17 0.64 -0.75 4.52 4.58 1y2pA2 MET 25 HB2 0.01 0.04 -0.11 -0.04 2.15 2.05 1y2pA2 MET 25 HB3 0.00 -0.12 -0.01 -0.04 2.03 1.86 1y2pA2 MET 25 HG2 0.00 -0.16 0.12 -0.04 2.63 2.55 1y2pA2 MET 25 HG3 0.00 0.07 0.06 -0.04 2.56 2.65 1y2pA2 MET 25 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1y2pA2 ASN 26 H 0.00 0.12 0.11 -0.55 8.53 8.22 1y2pA2 ASN 26 HA 0.00 0.09 0.36 -0.75 4.76 4.46 1y2pA2 ASN 26 HB2 0.00 -0.08 0.13 -0.04 2.88 2.88 1y2pA2 ASN 26 HB3 0.00 0.07 -0.01 -0.04 2.79 2.81 1y2pA2 ASN 26 HD21 0.00 0.02 0.02 -0.04 7.03 7.02 1y2pA2 ASN 26 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1y2pA2 ARG 27 H 0.00 -0.00 -0.20 -0.55 8.46 7.71 1y2pA2 ARG 27 HA 0.00 0.27 0.39 -0.75 4.34 4.25 1y2pA2 ARG 27 HB2 0.00 -0.08 0.02 -0.04 1.90 1.80 1y2pA2 ARG 27 HB3 0.00 -0.00 0.24 -0.04 1.80 1.99 1y2pA2 ARG 27 HG2 0.00 0.09 -0.11 -0.04 1.67 1.62 1y2pA2 ARG 27 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 1y2pA2 ARG 27 HD2 0.00 -0.06 0.08 -0.04 3.22 3.20 1y2pA2 ARG 27 HD3 0.00 -0.05 0.10 -0.04 3.22 3.23 1y2pA2 LYS 28 H 0.00 0.16 -0.28 -0.55 8.42 7.76 1y2pA2 LYS 28 HA 0.00 0.28 0.79 -0.75 4.32 4.63 1y2pA2 LYS 28 HB2 0.00 -0.14 -0.03 -0.04 1.87 1.67 1y2pA2 LYS 28 HB3 0.00 0.10 0.12 -0.04 1.79 1.96 1y2pA2 LYS 28 HG2 0.00 0.13 -0.01 -0.04 1.46 1.54 1y2pA2 LYS 28 HG3 0.00 -0.16 -0.41 -0.04 1.46 0.85 1y2pA2 LYS 28 HD2 0.00 -0.08 -0.05 -0.04 1.69 1.52 1y2pA2 LYS 28 HD3 0.00 0.07 -0.02 -0.04 1.68 1.69 1y2pA2 LYS 28 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 1y2pA2 LYS 28 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1y2pA2 CYS 29 H 0.00 0.36 0.23 -0.55 8.50 8.54 1y2pA2 CYS 29 HA 0.01 0.01 0.91 -0.75 4.58 4.75 1y2pA2 CYS 29 HB2 0.00 -0.10 -0.17 -0.04 2.97 2.66 1y2pA2 CYS 29 HB3 0.00 0.47 -0.06 -0.04 2.97 3.35 1y2pA2 LYS 30 H 0.01 0.78 0.29 -0.55 8.42 8.95 1y2pA2 LYS 30 HA 0.01 0.12 0.79 -0.75 4.32 4.49 1y2pA2 LYS 30 HB2 0.01 -0.04 -0.22 -0.04 1.87 1.58 1y2pA2 LYS 30 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 1y2pA2 LYS 30 HG2 0.01 0.13 -0.04 -0.04 1.46 1.52 1y2pA2 LYS 30 HG3 0.01 0.01 0.14 -0.04 1.46 1.58 1y2pA2 LYS 30 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1y2pA2 LYS 30 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1y2pA2 LYS 30 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1y2pA2 LYS 30 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1y2pA2 CYS 31 H 0.01 0.16 0.16 -0.55 8.50 8.29 1y2pA2 CYS 31 HA 0.03 0.01 0.49 -0.75 4.58 4.36 1y2pA2 CYS 31 HB2 0.01 -0.03 0.06 -0.04 2.97 2.96 1y2pA2 CYS 31 HB3 -0.01 0.18 0.16 -0.04 2.97 3.26 1y2pA2 ASN 32 H 0.12 0.50 0.11 -0.55 8.53 8.72 1y2pA2 ASN 32 HA 0.08 0.22 0.80 -0.75 4.76 5.10 1y2pA2 ASN 32 HB2 0.11 -0.04 -0.08 -0.04 2.88 2.83 1y2pA2 ASN 32 HB3 0.40 -0.01 -0.07 -0.04 2.79 3.07 1y2pA2 ASN 32 HD21 -0.19 -0.04 -0.04 -0.04 7.03 6.72 1y2pA2 ASN 32 HD22 -0.12 0.01 -0.06 -0.04 7.74 7.54 1y2pA2 ARG 33 H 0.06 0.27 -0.42 -0.55 8.46 7.82 1y2pA2 ARG 33 HA 0.07 0.01 0.36 -0.75 4.34 4.03 1y2pA2 ARG 33 HB2 0.03 -0.01 0.06 -0.04 1.90 1.94 1y2pA2 ARG 33 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 1y2pA2 ARG 33 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 1y2pA2 ARG 33 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 1y2pA2 ARG 33 HD2 0.04 -0.02 -0.16 -0.04 3.22 3.04 1y2pA2 ARG 33 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1y2pA2 CYS 34 H 0.19 0.22 0.20 -0.55 8.50 8.56 1y2pA2 CYS 34 HA 0.06 0.12 0.29 -0.75 4.58 4.29 1y2pA2 CYS 34 HB2 0.05 0.09 -0.40 -0.04 2.97 2.66 1y2pA2 CYS 34 HB3 0.05 0.02 -0.05 -0.04 2.97 2.94