============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t2yA1 GLY 1 HA2 0.00 -0.08 0.14 -0.51 4.01 3.56 1t2yA1 GLY 1 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70 1t2yA1 ASP 2 H 0.00 0.03 -0.00 -0.55 8.40 7.88 1t2yA1 ASP 2 HA 0.00 -0.35 0.67 -0.75 4.63 4.19 1t2yA1 ASP 2 HB2 0.00 0.21 0.33 -0.04 2.71 3.21 1t2yA1 ASP 2 HB3 0.00 0.15 0.17 -0.04 2.70 2.98 1t2yA1 CYS 3 H 0.00 -0.14 0.12 -0.55 8.50 7.93 1t2yA1 CYS 3 HA 0.00 0.04 0.36 -0.75 4.58 4.23 1t2yA1 CYS 3 HB2 0.00 0.05 -0.87 -0.04 2.97 2.11 1t2yA1 CYS 3 HB3 0.00 -0.05 0.16 -0.04 2.97 3.03 1t2yA1 GLY 4 H 0.00 0.08 0.15 -0.55 8.43 8.11 1t2yA1 GLY 4 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 1t2yA1 GLY 4 HA3 0.00 0.21 0.61 -0.51 4.01 4.32 1t2yA1 CYS 5 H 0.00 -0.07 0.05 -0.55 8.50 7.93 1t2yA1 CYS 5 HA 0.00 0.21 0.43 -0.75 4.58 4.47 1t2yA1 CYS 5 HB2 0.00 -0.07 -0.50 -0.04 2.97 2.36 1t2yA1 CYS 5 HB3 0.00 -0.07 -0.03 -0.04 2.97 2.83 1t2yA1 SER 6 H 0.00 0.32 0.19 -0.55 8.46 8.42 1t2yA1 SER 6 HA 0.00 0.09 0.37 -0.75 4.49 4.20 1t2yA1 SER 6 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 1t2yA1 SER 6 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 1t2yA1 GLY 7 H 0.00 0.00 -1.19 -0.55 8.43 6.70 1t2yA1 GLY 7 HA2 0.00 0.20 0.59 -0.51 4.01 4.29 1t2yA1 GLY 7 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 1t2yA1 ALA 8 H 0.00 0.19 0.04 -0.55 8.40 8.09 1t2yA1 ALA 8 HA 0.00 0.07 0.31 -0.75 4.34 3.97 1t2yA1 ALA 8 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.30 1t2yA1 SER 9 H 0.00 -0.06 -0.93 -0.55 8.46 6.92 1t2yA1 SER 9 HA 0.00 0.01 0.23 -0.75 4.49 3.97 1t2yA1 SER 9 HB2 0.00 0.14 0.20 -0.04 3.95 4.25 1t2yA1 SER 9 HB3 0.00 0.00 0.08 -0.04 3.93 3.98 1t2yA1 SER 10 H 0.00 0.80 -0.01 -0.55 8.46 8.70 1t2yA1 SER 10 HA 0.00 0.24 0.45 -0.75 4.49 4.43 1t2yA1 SER 10 HB2 0.00 -0.13 0.11 -0.04 3.95 3.89 1t2yA1 SER 10 HB3 0.00 -0.06 -0.48 -0.04 3.93 3.35 1t2yA1 CYS 11 H 0.00 0.22 -0.39 -0.55 8.50 7.77 1t2yA1 CYS 11 HA 0.00 0.10 0.54 -0.75 4.58 4.46 1t2yA1 CYS 11 HB2 0.00 0.47 0.21 -0.04 2.97 3.61 1t2yA1 CYS 11 HB3 0.00 -0.13 0.26 -0.04 2.97 3.06 1t2yA1 ASN 12 H 0.00 0.41 0.16 -0.55 8.53 8.55 1t2yA1 ASN 12 HA 0.00 0.36 0.52 -0.75 4.76 4.89 1t2yA1 ASN 12 HB2 0.00 -0.48 -0.02 -0.04 2.88 2.34 1t2yA1 ASN 12 HB3 0.00 0.11 -0.08 -0.04 2.79 2.78 1t2yA1 ASN 12 HD21 0.00 0.23 -0.22 -0.04 7.03 6.99 1t2yA1 ASN 12 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1t2yA1 CYS 13 H 0.00 0.06 -0.75 -0.55 8.50 7.26 1t2yA1 CYS 13 HA 0.00 0.09 0.31 -0.75 4.58 4.22 1t2yA1 CYS 13 HB2 0.00 0.09 -0.07 -0.04 2.97 2.95 1t2yA1 CYS 13 HB3 0.00 -0.13 -0.04 -0.04 2.97 2.76 1t2yA1 GLY 14 H 0.00 0.09 -0.95 -0.55 8.43 7.03 1t2yA1 GLY 14 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1t2yA1 GLY 14 HA3 0.00 0.05 0.40 -0.51 4.01 3.96 1t2yA1 SER 15 H 0.00 0.80 0.24 -0.55 8.46 8.95 1t2yA1 SER 15 HA 0.00 0.13 0.47 -0.75 4.49 4.33 1t2yA1 SER 15 HB2 0.00 0.07 0.25 -0.04 3.95 4.24 1t2yA1 SER 15 HB3 0.00 -0.04 0.11 -0.04 3.93 3.97 1t2yA1 GLY 16 H 0.00 0.09 0.02 -0.55 8.43 8.00 1t2yA1 GLY 16 HA2 0.00 0.03 0.26 -0.51 4.01 3.80 1t2yA1 GLY 16 HA3 0.00 -0.06 0.24 -0.51 4.01 3.68 1t2yA1 CYS 17 H 0.00 -0.14 -0.66 -0.55 8.50 7.16 1t2yA1 CYS 17 HA 0.00 -0.17 0.21 -0.75 4.58 3.86 1t2yA1 CYS 17 HB2 0.00 0.00 -0.10 -0.04 2.97 2.83 1t2yA1 CYS 17 HB3 0.00 -0.13 -0.47 -0.04 2.97 2.34 1t2yA1 SER 18 H 0.00 -0.12 0.12 -0.55 8.46 7.92 1t2yA1 SER 18 HA 0.00 0.26 0.71 -0.75 4.49 4.71 1t2yA1 SER 18 HB2 0.00 -0.18 0.24 -0.04 3.95 3.97 1t2yA1 SER 18 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1t2yA1 CYS 19 H 0.00 -0.00 0.12 -0.55 8.50 8.06 1t2yA1 CYS 19 HA 0.00 0.04 0.32 -0.75 4.58 4.19 1t2yA1 CYS 19 HB2 0.00 -0.02 0.06 -0.04 2.97 2.97 1t2yA1 CYS 19 HB3 0.00 -0.13 0.04 -0.04 2.97 2.84 1t2yA1 SER 20 H 0.00 0.07 0.14 -0.55 8.46 8.12 1t2yA1 SER 20 HA 0.00 0.34 0.32 -0.75 4.49 4.39 1t2yA1 SER 20 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1t2yA1 SER 20 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 1t2yA1 ASN 21 H 0.00 0.07 -0.04 -0.55 8.53 8.02 1t2yA1 ASN 21 HA 0.00 0.09 0.29 -0.75 4.76 4.39 1t2yA1 ASN 21 HB2 0.00 0.03 0.09 -0.04 2.88 2.96 1t2yA1 ASN 21 HB3 0.00 -0.06 -0.03 -0.04 2.79 2.67 1t2yA1 ASN 21 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1t2yA1 ASN 21 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 1t2yA1 CYS 22 H 0.00 -0.04 -0.76 -0.55 8.50 7.15 1t2yA1 CYS 22 HA 0.00 -0.11 0.19 -0.75 4.58 3.90 1t2yA1 CYS 22 HB2 0.00 -0.21 -0.03 -0.04 2.97 2.69 1t2yA1 CYS 22 HB3 0.00 0.47 -0.30 -0.04 2.97 3.09 1t2yA1 GLY 23 H 0.00 0.41 -0.87 -0.55 8.43 7.42 1t2yA1 GLY 23 HA2 0.00 -0.10 0.34 -0.51 4.01 3.75 1t2yA1 GLY 23 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1t2yA1 SER 24 H 0.00 -0.00 0.05 -0.55 8.46 7.96 1t2yA1 SER 24 HA 0.00 -0.02 0.32 -0.75 4.49 4.03 1t2yA1 SER 24 HB2 0.00 -0.07 0.07 -0.04 3.95 3.90 1t2yA1 SER 24 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 1t2yA1 LYS 25 H 0.00 0.03 0.07 -0.55 8.42 7.96 1t2yA1 LYS 25 HA 0.00 0.11 0.18 -0.75 4.32 3.85 1t2yA1 LYS 25 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 1t2yA1 LYS 25 HB3 0.00 0.02 0.05 -0.04 1.79 1.83 1t2yA1 LYS 25 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1t2yA1 LYS 25 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1t2yA1 LYS 25 HD2 0.00 0.01 0.04 -0.04 1.69 1.69 1t2yA1 LYS 25 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 1t2yA1 LYS 25 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1t2yA1 LYS 25 HE3 0.00 0.01 0.02 -0.04 2.99 2.97