============================================================================= 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 ============================================================================= 1jcdA1 ASN 3 HA 0.00 -0.04 0.26 -0.75 4.76 4.23 1jcdA1 ASN 3 HB2 0.00 0.10 0.09 -0.04 2.88 3.03 1jcdA1 ASN 3 HB3 0.00 -0.04 0.14 -0.04 2.79 2.85 1jcdA1 ASN 3 HD21 0.00 0.04 0.02 -0.04 7.03 7.04 1jcdA1 ASN 3 HD22 0.00 0.08 0.03 -0.04 7.74 7.81 1jcdA1 ALA 4 H 0.00 0.17 0.13 -0.55 8.40 8.16 1jcdA1 ALA 4 HA 0.00 0.12 0.30 -0.75 4.34 4.00 1jcdA1 ALA 4 HB3 0.00 0.03 0.11 -0.04 1.41 1.50 1jcdA1 LYS 5 H 0.00 0.10 -0.08 -0.55 8.42 7.89 1jcdA1 LYS 5 HA 0.00 0.10 0.49 -0.75 4.32 4.15 1jcdA1 LYS 5 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1jcdA1 LYS 5 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1jcdA1 LYS 5 HG2 0.00 0.03 -0.08 -0.04 1.46 1.36 1jcdA1 LYS 5 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1jcdA1 LYS 5 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1jcdA1 LYS 5 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 1jcdA1 LYS 5 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1jcdA1 LYS 5 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1jcdA1 ALA 6 H 0.00 0.12 -0.27 -0.55 8.40 7.70 1jcdA1 ALA 6 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1jcdA1 ALA 6 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1jcdA1 ASP 7 H 0.00 0.52 -0.15 -0.55 8.40 8.22 1jcdA1 ASP 7 HA 0.00 0.03 0.42 -0.75 4.63 4.32 1jcdA1 ASP 7 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 1jcdA1 ASP 7 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 1jcdA1 GLN 8 H 0.00 0.51 -0.17 -0.55 8.47 8.26 1jcdA1 GLN 8 HA 0.00 0.02 0.48 -0.75 4.36 4.10 1jcdA1 GLN 8 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 1jcdA1 GLN 8 HB3 0.00 0.07 0.16 -0.04 2.02 2.21 1jcdA1 GLN 8 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 1jcdA1 GLN 8 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.26 1jcdA1 GLN 8 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1jcdA1 GLN 8 HE22 0.00 -0.04 0.04 -0.04 7.69 7.65 1jcdA1 ALA 9 H 0.00 0.53 -0.16 -0.55 8.40 8.23 1jcdA1 ALA 9 HA 0.00 -0.00 0.42 -0.75 4.34 4.00 1jcdA1 ALA 9 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1jcdA1 SER 10 H 0.00 0.52 -0.19 -0.55 8.46 8.25 1jcdA1 SER 10 HA 0.00 0.00 0.50 -0.75 4.49 4.24 1jcdA1 SER 10 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 1jcdA1 SER 10 HB3 0.00 0.17 0.21 -0.04 3.93 4.27 1jcdA1 SER 11 H 0.00 0.56 -0.05 -0.55 8.46 8.43 1jcdA1 SER 11 HA 0.00 0.01 0.48 -0.75 4.49 4.22 1jcdA1 SER 11 HB2 0.00 0.04 0.16 -0.04 3.95 4.11 1jcdA1 SER 11 HB3 0.00 0.10 0.18 -0.04 3.93 4.16 1jcdA1 ASP 12 H 0.00 0.69 -0.09 -0.55 8.40 8.46 1jcdA1 ASP 12 HA 0.00 -0.01 0.46 -0.75 4.63 4.32 1jcdA1 ASP 12 HB2 0.00 0.10 0.16 -0.04 2.71 2.94 1jcdA1 ASP 12 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 1jcdA1 ALA 13 H 0.00 0.63 -0.13 -0.55 8.40 8.35 1jcdA1 ALA 13 HA 0.00 -0.01 0.61 -0.75 4.34 4.18 1jcdA1 ALA 13 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1jcdA1 GLN 14 H 0.00 0.55 -0.10 -0.55 8.47 8.37 1jcdA1 GLN 14 HA 0.00 0.01 0.59 -0.75 4.36 4.20 1jcdA1 GLN 14 HB2 0.00 0.14 0.18 -0.04 2.15 2.42 1jcdA1 GLN 14 HB3 0.00 -0.06 0.08 -0.04 2.02 1.99 1jcdA1 GLN 14 HG2 0.00 0.22 0.10 -0.04 2.40 2.67 1jcdA1 GLN 14 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1jcdA1 GLN 14 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 1jcdA1 GLN 14 HE22 0.00 0.31 0.09 -0.04 7.69 8.05 1jcdA1 THR 15 H 0.00 0.56 -0.07 -0.55 8.28 8.22 1jcdA1 THR 15 HA 0.00 -0.00 0.51 -0.75 4.39 4.14 1jcdA1 THR 15 HB 0.00 0.14 0.20 -0.04 4.32 4.63 1jcdA1 THR 15 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1jcdA1 ALA 16 H 0.00 0.55 -0.14 -0.55 8.40 8.26 1jcdA1 ALA 16 HA 0.00 -0.01 0.47 -0.75 4.34 4.04 1jcdA1 ALA 16 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1jcdA1 ASN 17 H 0.00 0.53 -0.14 -0.55 8.53 8.38 1jcdA1 ASN 17 HA 0.00 -0.01 0.55 -0.75 4.76 4.54 1jcdA1 ASN 17 HB2 0.00 0.11 0.24 -0.04 2.88 3.19 1jcdA1 ASN 17 HB3 0.00 -0.05 0.02 -0.04 2.79 2.72 1jcdA1 ASN 17 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1jcdA1 ASN 17 HD22 0.00 0.34 0.01 -0.04 7.74 8.05 1jcdA1 ALA 18 H 0.00 0.60 -0.11 -0.55 8.40 8.35 1jcdA1 ALA 18 HA 0.00 0.00 0.46 -0.75 4.34 4.05 1jcdA1 ALA 18 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1jcdA1 LYS 19 H 0.00 0.55 -0.11 -0.55 8.42 8.30 1jcdA1 LYS 19 HA 0.00 -0.00 0.51 -0.75 4.32 4.08 1jcdA1 LYS 19 HB2 0.00 0.13 0.22 -0.04 1.87 2.19 1jcdA1 LYS 19 HB3 0.00 -0.05 0.00 -0.04 1.79 1.70 1jcdA1 LYS 19 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1jcdA1 LYS 19 HG3 0.00 0.14 0.07 -0.04 1.46 1.62 1jcdA1 LYS 19 HD2 0.00 -0.02 0.01 -0.04 1.69 1.63 1jcdA1 LYS 19 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1jcdA1 LYS 19 HE2 0.00 0.10 -0.14 -0.04 2.99 2.91 1jcdA1 LYS 19 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1jcdA1 ALA 20 H 0.00 0.71 -0.02 -0.55 8.40 8.55 1jcdA1 ALA 20 HA 0.00 -0.01 0.47 -0.75 4.34 4.06 1jcdA1 ALA 20 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1jcdA1 ASP 21 H 0.00 0.67 -0.15 -0.55 8.40 8.38 1jcdA1 ASP 21 HA 0.00 -0.00 0.42 -0.75 4.63 4.29 1jcdA1 ASP 21 HB2 0.00 0.12 0.18 -0.04 2.71 2.97 1jcdA1 ASP 21 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 1jcdA1 GLN 22 H 0.00 0.54 -0.12 -0.55 8.47 8.35 1jcdA1 GLN 22 HA 0.00 0.01 0.57 -0.75 4.36 4.19 1jcdA1 GLN 22 HB2 0.00 0.05 0.17 -0.04 2.15 2.33 1jcdA1 GLN 22 HB3 0.00 0.11 0.20 -0.04 2.02 2.29 1jcdA1 GLN 22 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 1jcdA1 GLN 22 HG3 0.00 -0.03 -0.10 -0.04 2.39 2.22 1jcdA1 GLN 22 HE21 0.00 0.00 0.03 -0.04 6.97 6.97 1jcdA1 GLN 22 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1jcdA1 ALA 23 H 0.00 0.62 -0.11 -0.55 8.40 8.36 1jcdA1 ALA 23 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 1jcdA1 ALA 23 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1jcdA1 SER 24 H 0.00 0.59 -0.15 -0.55 8.46 8.35 1jcdA1 SER 24 HA 0.00 -0.02 0.48 -0.75 4.49 4.20 1jcdA1 SER 24 HB2 0.00 0.09 0.16 -0.04 3.95 4.15 1jcdA1 SER 24 HB3 0.00 0.10 0.17 -0.04 3.93 4.16 1jcdA1 ASN 25 H 0.00 0.59 -0.10 -0.55 8.53 8.48 1jcdA1 ASN 25 HA 0.00 0.01 0.46 -0.75 4.76 4.48 1jcdA1 ASN 25 HB2 0.00 0.03 0.16 -0.04 2.88 3.03 1jcdA1 ASN 25 HB3 0.00 0.14 0.23 -0.04 2.79 3.12 1jcdA1 ASN 25 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1jcdA1 ASN 25 HD22 0.00 0.00 0.06 -0.04 7.74 7.76 1jcdA1 ASP 26 H 0.00 0.64 -0.05 -0.55 8.40 8.45 1jcdA1 ASP 26 HA 0.00 -0.01 0.46 -0.75 4.63 4.33 1jcdA1 ASP 26 HB2 0.00 0.12 0.18 -0.04 2.71 2.97 1jcdA1 ASP 26 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 1jcdA1 ALA 27 H 0.00 0.69 -0.09 -0.55 8.40 8.45 1jcdA1 ALA 27 HA 0.00 -0.02 0.50 -0.75 4.34 4.06 1jcdA1 ALA 27 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1jcdA1 ASN 28 H 0.00 0.60 -0.14 -0.55 8.53 8.44 1jcdA1 ASN 28 HA 0.00 -0.02 0.53 -0.75 4.76 4.52 1jcdA1 ASN 28 HB2 0.00 0.08 0.17 -0.04 2.88 3.10 1jcdA1 ASN 28 HB3 0.00 0.11 0.20 -0.04 2.79 3.06 1jcdA1 ASN 28 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1jcdA1 ASN 28 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1jcdA1 ALA 29 H 0.00 0.56 -0.05 -0.55 8.40 8.36 1jcdA1 ALA 29 HA 0.00 0.01 0.54 -0.75 4.34 4.14 1jcdA1 ALA 29 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1jcdA1 ALA 30 H 0.00 0.63 -0.10 -0.55 8.40 8.38 1jcdA1 ALA 30 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 1jcdA1 ALA 30 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1jcdA1 ARG 31 H 0.00 0.64 -0.11 -0.55 8.46 8.43 1jcdA1 ARG 31 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 1jcdA1 ARG 31 HB2 0.00 0.14 0.21 -0.04 1.90 2.21 1jcdA1 ARG 31 HB3 0.00 -0.06 0.01 -0.04 1.80 1.70 1jcdA1 ARG 31 HG2 0.00 -0.07 0.05 -0.04 1.67 1.62 1jcdA1 ARG 31 HG3 0.00 0.21 0.10 -0.04 1.67 1.93 1jcdA1 ARG 31 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.15 1jcdA1 ARG 31 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1jcdA1 SER 32 H 0.00 0.55 -0.14 -0.55 8.46 8.33 1jcdA1 SER 32 HA 0.00 0.00 0.54 -0.75 4.49 4.28 1jcdA1 SER 32 HB2 0.00 0.03 0.15 -0.04 3.95 4.08 1jcdA1 SER 32 HB3 0.00 0.09 0.21 -0.04 3.93 4.19 1jcdA1 ASP 33 H 0.00 0.71 -0.02 -0.55 8.40 8.54 1jcdA1 ASP 33 HA 0.00 0.01 0.55 -0.75 4.63 4.44 1jcdA1 ASP 33 HB2 0.00 0.11 0.18 -0.04 2.71 2.96 1jcdA1 ASP 33 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 1jcdA1 ALA 34 H 0.00 0.67 -0.12 -0.55 8.40 8.40 1jcdA1 ALA 34 HA 0.00 -0.00 0.48 -0.75 4.34 4.06 1jcdA1 ALA 34 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1jcdA1 GLN 35 H 0.00 0.58 -0.13 -0.55 8.47 8.37 1jcdA1 GLN 35 HA 0.00 0.00 0.53 -0.75 4.36 4.14 1jcdA1 GLN 35 HB2 0.00 0.14 0.20 -0.04 2.15 2.45 1jcdA1 GLN 35 HB3 0.00 -0.06 0.02 -0.04 2.02 1.94 1jcdA1 GLN 35 HG2 0.00 0.02 0.09 -0.04 2.40 2.47 1jcdA1 GLN 35 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1jcdA1 GLN 35 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1jcdA1 GLN 35 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1jcdA1 ALA 36 H 0.00 0.56 -0.11 -0.55 8.40 8.31 1jcdA1 ALA 36 HA 0.00 -0.00 0.55 -0.75 4.34 4.14 1jcdA1 ALA 36 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1jcdA1 ALA 37 H 0.00 0.60 -0.14 -0.55 8.40 8.31 1jcdA1 ALA 37 HA 0.00 -0.01 0.44 -0.75 4.34 4.02 1jcdA1 ALA 37 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1jcdA1 LYS 38 H 0.00 0.57 -0.08 -0.55 8.42 8.36 1jcdA1 LYS 38 HA 0.00 -0.01 0.45 -0.75 4.32 4.01 1jcdA1 LYS 38 HB2 0.00 0.15 0.23 -0.04 1.87 2.22 1jcdA1 LYS 38 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1jcdA1 LYS 38 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 1jcdA1 LYS 38 HG3 0.00 0.16 0.10 -0.04 1.46 1.68 1jcdA1 LYS 38 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1jcdA1 LYS 38 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1jcdA1 LYS 38 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1jcdA1 LYS 38 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1jcdA1 ASP 39 H 0.00 0.53 -0.17 -0.55 8.40 8.21 1jcdA1 ASP 39 HA 0.00 0.01 0.48 -0.75 4.63 4.36 1jcdA1 ASP 39 HB2 0.00 0.12 0.22 -0.04 2.71 3.01 1jcdA1 ASP 39 HB3 0.00 -0.05 0.07 -0.04 2.70 2.67 1jcdA1 ASP 40 H 0.00 0.61 -0.07 -0.55 8.40 8.40 1jcdA1 ASP 40 HA 0.00 0.01 0.46 -0.75 4.63 4.34 1jcdA1 ASP 40 HB2 0.00 0.12 0.15 -0.04 2.71 2.94 1jcdA1 ASP 40 HB3 0.00 0.04 0.08 -0.04 2.70 2.79 1jcdA1 ALA 41 H 0.00 0.67 -0.08 -0.55 8.40 8.44 1jcdA1 ALA 41 HA 0.00 0.00 0.59 -0.75 4.34 4.18 1jcdA1 ALA 41 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1jcdA1 ALA 42 H 0.00 0.61 -0.14 -0.55 8.40 8.32 1jcdA1 ALA 42 HA 0.00 -0.01 0.50 -0.75 4.34 4.08 1jcdA1 ALA 42 HB3 0.00 0.04 0.14 -0.04 1.41 1.54 1jcdA1 ARG 43 H 0.00 0.52 -0.18 -0.55 8.46 8.24 1jcdA1 ARG 43 HA 0.00 -0.01 0.49 -0.75 4.34 4.06 1jcdA1 ARG 43 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1jcdA1 ARG 43 HB3 0.00 0.18 0.22 -0.04 1.80 2.16 1jcdA1 ARG 43 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.49 1jcdA1 ARG 43 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1jcdA1 ARG 43 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1jcdA1 ARG 43 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 1jcdA1 ALA 44 H 0.00 0.45 -0.20 -0.55 8.40 8.11 1jcdA1 ALA 44 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 1jcdA1 ALA 44 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1jcdA1 ASN 45 H 0.00 0.48 -0.17 -0.55 8.53 8.29 1jcdA1 ASN 45 HA 0.00 0.03 0.48 -0.75 4.76 4.51 1jcdA1 ASN 45 HB2 0.00 0.10 0.17 -0.04 2.88 3.11 1jcdA1 ASN 45 HB3 0.00 -0.05 0.01 -0.04 2.79 2.71 1jcdA1 ASN 45 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.92 1jcdA1 ASN 45 HD22 0.00 0.23 0.00 -0.04 7.74 7.93 1jcdA1 GLN 46 H 0.00 0.58 -0.14 -0.55 8.47 8.37 1jcdA1 GLN 46 HA 0.00 0.00 0.56 -0.75 4.36 4.17 1jcdA1 GLN 46 HB2 0.00 0.14 0.23 -0.04 2.15 2.48 1jcdA1 GLN 46 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1jcdA1 GLN 46 HG2 0.00 -0.06 0.03 -0.04 2.40 2.34 1jcdA1 GLN 46 HG3 0.00 0.17 0.05 -0.04 2.39 2.57 1jcdA1 GLN 46 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1jcdA1 GLN 46 HE22 0.00 -0.00 -0.22 -0.04 7.69 7.43 1jcdA1 ARG 47 H 0.00 0.58 -0.08 -0.55 8.46 8.41 1jcdA1 ARG 47 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1jcdA1 ARG 47 HB2 0.00 0.13 0.16 -0.04 1.90 2.14 1jcdA1 ARG 47 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 1jcdA1 ARG 47 HG2 0.00 -0.06 0.02 -0.04 1.67 1.60 1jcdA1 ARG 47 HG3 0.00 0.16 0.09 -0.04 1.67 1.88 1jcdA1 ARG 47 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.07 1jcdA1 ARG 47 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1jcdA1 ALA 48 H 0.00 0.42 -0.24 -0.55 8.40 8.03 1jcdA1 ALA 48 HA 0.00 0.02 0.52 -0.75 4.34 4.13 1jcdA1 ALA 48 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1jcdA1 ASP 49 H 0.00 0.53 -0.07 -0.55 8.40 8.31 1jcdA1 ASP 49 HA 0.00 -0.01 0.39 -0.75 4.63 4.26 1jcdA1 ASP 49 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 1jcdA1 ASP 49 HB3 0.00 -0.07 0.06 -0.04 2.70 2.65 1jcdA1 ASN 50 H 0.00 0.34 -0.43 -0.55 8.53 7.89 1jcdA1 ASN 50 HA 0.00 0.13 0.54 -0.75 4.76 4.67 1jcdA1 ASN 50 HB2 0.00 0.05 0.04 -0.04 2.88 2.93 1jcdA1 ASN 50 HB3 0.00 -0.09 0.12 -0.04 2.79 2.78 1jcdA1 ASN 50 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.90 1jcdA1 ASN 50 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 1jcdA1 ALA 51 H 0.00 0.26 -0.36 -0.55 8.40 7.75 1jcdA1 ALA 51 HA 0.00 -0.09 0.39 -0.75 4.34 3.89 1jcdA1 ALA 51 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1jcdA1 ALA 52 H 0.00 0.03 0.10 -0.55 8.40 7.99 1jcdA1 ALA 52 HA 0.00 0.18 0.46 -0.75 4.34 4.23 1jcdA1 ALA 52 HB3 0.00 0.00 0.10 -0.04 1.41 1.47