============================================================================= 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 ============================================================================= 2ezeA1 VAL 3 H 0.00 0.09 -0.07 -0.55 8.24 7.70 2ezeA1 VAL 3 HA 0.00 -0.03 0.12 -0.75 4.13 3.46 2ezeA1 VAL 3 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 2ezeA1 VAL 3 HG13 0.00 -0.01 0.02 -0.04 0.97 0.93 2ezeA1 VAL 3 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2ezeA1 PRO 4 HA 0.00 0.04 0.37 -0.51 4.44 4.34 2ezeA1 PRO 4 HB2 0.00 -0.12 0.19 -0.04 2.28 2.32 2ezeA1 PRO 4 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2ezeA1 PRO 4 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2ezeA1 PRO 4 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2ezeA1 PRO 4 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 2ezeA1 PRO 4 HD3 0.00 0.16 0.16 -0.04 3.65 3.92 2ezeA1 THR 5 H 0.00 0.08 0.08 -0.55 8.28 7.89 2ezeA1 THR 5 HA 0.00 0.21 0.75 -0.75 4.39 4.59 2ezeA1 THR 5 HB 0.00 0.01 0.06 -0.04 4.32 4.36 2ezeA1 THR 5 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 2ezeA1 PRO 6 HA 0.00 0.13 0.29 -0.51 4.44 4.35 2ezeA1 PRO 6 HB2 0.00 -0.00 0.15 -0.04 2.28 2.39 2ezeA1 PRO 6 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 2ezeA1 PRO 6 HG2 0.00 0.01 -0.05 -0.04 2.03 1.95 2ezeA1 PRO 6 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2ezeA1 PRO 6 HD2 0.00 0.05 0.17 -0.04 3.68 3.85 2ezeA1 PRO 6 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 2ezeA1 LYS 7 H 0.00 0.07 -1.14 -0.55 8.42 6.80 2ezeA1 LYS 7 HA 0.00 0.08 0.66 -0.75 4.32 4.30 2ezeA1 LYS 7 HB2 0.00 -0.02 0.06 -0.04 1.87 1.86 2ezeA1 LYS 7 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 2ezeA1 LYS 7 HG2 0.00 -0.09 -0.13 -0.04 1.46 1.19 2ezeA1 LYS 7 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 2ezeA1 LYS 7 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 2ezeA1 LYS 7 HD3 0.00 0.05 -0.18 -0.04 1.68 1.51 2ezeA1 LYS 7 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2ezeA1 LYS 7 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2ezeA1 ARG 8 H 0.00 0.13 0.13 -0.55 8.46 8.17 2ezeA1 ARG 8 HA 0.00 0.12 0.52 -0.75 4.34 4.23 2ezeA1 ARG 8 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 2ezeA1 ARG 8 HB3 0.00 0.07 0.03 -0.04 1.80 1.85 2ezeA1 ARG 8 HG2 0.00 0.02 -0.09 -0.04 1.67 1.55 2ezeA1 ARG 8 HG3 0.00 0.06 -0.03 -0.04 1.67 1.66 2ezeA1 ARG 8 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 2ezeA1 ARG 8 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 2ezeA1 PRO 9 HA 0.00 0.03 0.46 -0.51 4.44 4.42 2ezeA1 PRO 9 HB2 0.00 0.10 -0.05 -0.04 2.28 2.29 2ezeA1 PRO 9 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2ezeA1 PRO 9 HG2 0.00 0.02 -0.01 -0.04 2.03 2.00 2ezeA1 PRO 9 HG3 0.00 0.02 0.05 -0.04 2.03 2.05 2ezeA1 PRO 9 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2ezeA1 PRO 9 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 2ezeA1 ARG 10 H 0.00 0.06 0.14 -0.55 8.46 8.11 2ezeA1 ARG 10 HA 0.00 0.06 0.42 -0.75 4.34 4.07 2ezeA1 ARG 10 HB2 0.00 -0.04 0.14 -0.04 1.90 1.97 2ezeA1 ARG 10 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 2ezeA1 ARG 10 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 2ezeA1 ARG 10 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 2ezeA1 ARG 10 HD2 0.00 -0.01 0.04 -0.04 3.22 3.20 2ezeA1 ARG 10 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2ezeA1 GLY 11 H 0.00 0.21 0.22 -0.55 8.43 8.32 2ezeA1 GLY 11 HA2 0.00 -0.02 0.30 -0.51 4.01 3.78 2ezeA1 GLY 11 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 2ezeA1 ARG 12 H 0.00 0.13 0.09 -0.55 8.46 8.13 2ezeA1 ARG 12 HA 0.00 0.18 0.81 -0.75 4.34 4.58 2ezeA1 ARG 12 HB2 0.00 -0.06 0.05 -0.04 1.90 1.85 2ezeA1 ARG 12 HB3 0.00 -0.03 0.14 -0.04 1.80 1.87 2ezeA1 ARG 12 HG2 0.00 0.16 -0.12 -0.04 1.67 1.67 2ezeA1 ARG 12 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 2ezeA1 ARG 12 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2ezeA1 ARG 12 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 2ezeA1 PRO 13 HA 0.00 -0.01 0.32 -0.51 4.44 4.24 2ezeA1 PRO 13 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 2ezeA1 PRO 13 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 2ezeA1 PRO 13 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 2ezeA1 PRO 13 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 2ezeA1 PRO 13 HD2 0.00 0.06 0.23 -0.04 3.68 3.92 2ezeA1 PRO 13 HD3 0.00 0.32 0.22 -0.04 3.65 4.15 2ezeA1 LYS 14 H 0.00 0.06 0.18 -0.55 8.42 8.11 2ezeA1 LYS 14 HA 0.00 0.07 0.48 -0.75 4.32 4.11 2ezeA1 LYS 14 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 2ezeA1 LYS 14 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 2ezeA1 LYS 14 HG2 0.00 0.04 0.07 -0.04 1.46 1.53 2ezeA1 LYS 14 HG3 0.00 -0.01 0.12 -0.04 1.46 1.53 2ezeA1 LYS 14 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2ezeA1 LYS 14 HD3 0.00 -0.00 0.04 -0.04 1.68 1.67 2ezeA1 LYS 14 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2ezeA1 LYS 14 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2ezeA1 GLY 15 H 0.00 0.14 0.13 -0.55 8.43 8.16 2ezeA1 GLY 15 HA2 0.00 -0.02 0.31 -0.51 4.01 3.78 2ezeA1 GLY 15 HA3 0.00 0.14 0.59 -0.51 4.01 4.23 2ezeA1 SER 16 H 0.00 0.32 -0.43 -0.55 8.46 7.80 2ezeA1 SER 16 HA 0.00 0.05 0.57 -0.75 4.49 4.35 2ezeA1 SER 16 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2ezeA1 SER 16 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2ezeA1 LYS 17 H 0.00 0.20 0.16 -0.55 8.42 8.23 2ezeA1 LYS 17 HA 0.00 0.12 0.66 -0.75 4.32 4.34 2ezeA1 LYS 17 HB2 0.00 0.04 0.02 -0.04 1.87 1.90 2ezeA1 LYS 17 HB3 0.00 -0.07 0.12 -0.04 1.79 1.81 2ezeA1 LYS 17 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 2ezeA1 LYS 17 HG3 0.00 0.14 -0.14 -0.04 1.46 1.42 2ezeA1 LYS 17 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2ezeA1 LYS 17 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2ezeA1 LYS 17 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2ezeA1 LYS 17 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2ezeA1 ASN 18 H 0.00 0.09 0.13 -0.55 8.53 8.20 2ezeA1 ASN 18 HA 0.00 0.06 0.51 -0.75 4.76 4.58 2ezeA1 ASN 18 HB2 0.00 0.00 0.14 -0.04 2.88 2.98 2ezeA1 ASN 18 HB3 0.00 0.04 0.08 -0.04 2.79 2.86 2ezeA1 ASN 18 HD21 0.00 0.01 0.04 -0.04 7.03 7.03 2ezeA1 ASN 18 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2ezeA1 LYS 19 H 0.00 0.14 0.17 -0.55 8.42 8.18 2ezeA1 LYS 19 HA 0.00 0.15 0.60 -0.75 4.32 4.32 2ezeA1 LYS 19 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2ezeA1 LYS 19 HB3 0.00 0.04 0.06 -0.04 1.79 1.86 2ezeA1 LYS 19 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 2ezeA1 LYS 19 HG3 0.00 0.03 -0.24 -0.04 1.46 1.21 2ezeA1 LYS 19 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.60 2ezeA1 LYS 19 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2ezeA1 LYS 19 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2ezeA1 LYS 19 HE3 0.00 0.05 0.02 -0.04 2.99 3.01 2ezeA1 GLY 20 H 0.00 0.06 -0.16 -0.55 8.43 7.78 2ezeA1 GLY 20 HA2 0.00 0.03 0.18 -0.51 4.01 3.72 2ezeA1 GLY 20 HA3 0.00 0.12 0.67 -0.51 4.01 4.28 2ezeA1 ALA 21 H 0.00 0.13 0.09 -0.55 8.40 8.08 2ezeA1 ALA 21 HA 0.00 0.05 0.51 -0.75 4.34 4.14 2ezeA1 ALA 21 HB3 0.00 0.03 0.05 -0.04 1.41 1.44 2ezeA1 ALA 22 H 0.00 0.10 0.17 -0.55 8.40 8.13 2ezeA1 ALA 22 HA 0.00 0.05 0.55 -0.75 4.34 4.19 2ezeA1 ALA 22 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2ezeA1 LYS 23 H 0.00 0.14 0.17 -0.55 8.42 8.18 2ezeA1 LYS 23 HA 0.00 0.16 0.57 -0.75 4.32 4.30 2ezeA1 LYS 23 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2ezeA1 LYS 23 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 2ezeA1 LYS 23 HG2 0.00 -0.00 0.13 -0.04 1.46 1.54 2ezeA1 LYS 23 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2ezeA1 LYS 23 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2ezeA1 LYS 23 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2ezeA1 LYS 23 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2ezeA1 LYS 23 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2ezeA1 THR 24 H 0.00 -0.03 -0.16 -0.55 8.28 7.53 2ezeA1 THR 24 HA 0.00 0.14 0.73 -0.75 4.39 4.51 2ezeA1 THR 24 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2ezeA1 THR 24 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 2ezeA1 ARG 25 H 0.00 0.17 0.12 -0.55 8.46 8.20 2ezeA1 ARG 25 HA 0.00 0.08 0.65 -0.75 4.34 4.31 2ezeA1 ARG 25 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 2ezeA1 ARG 25 HB3 0.00 0.03 -0.06 -0.04 1.80 1.72 2ezeA1 ARG 25 HG2 0.00 0.03 -0.07 -0.04 1.67 1.59 2ezeA1 ARG 25 HG3 0.00 0.00 -0.02 -0.04 1.67 1.61 2ezeA1 ARG 25 HD2 0.00 0.05 -0.25 -0.04 3.22 2.98 2ezeA1 ARG 25 HD3 0.00 0.00 -0.08 -0.04 3.22 3.10 2ezeA1 LYS 26 H 0.00 0.09 0.10 -0.55 8.42 8.05 2ezeA1 LYS 26 HA 0.00 0.15 0.61 -0.75 4.32 4.32 2ezeA1 LYS 26 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 2ezeA1 LYS 26 HB3 0.00 -0.19 0.20 -0.04 1.79 1.76 2ezeA1 LYS 26 HG2 0.00 0.01 -0.21 -0.04 1.46 1.22 2ezeA1 LYS 26 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2ezeA1 LYS 26 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 2ezeA1 LYS 26 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2ezeA1 LYS 26 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2ezeA1 LYS 26 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2ezeA1 THR 27 H 0.00 0.04 0.03 -0.55 8.28 7.80 2ezeA1 THR 27 HA 0.00 0.24 0.50 -0.75 4.39 4.38 2ezeA1 THR 27 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 2ezeA1 THR 27 HG23 0.00 0.02 0.03 -0.04 1.22 1.22