============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 -5.347 0.018 7.624 -99.200 -91.000 TYR 18 0.840 -0.994 5.715 -0.971 -99.200 -91.000 HIS 22 0.900 1.633 -4.443 -6.239 -99.200 -91.000 TYR 33 0.840 1.241 -7.194 -1.129 -99.200 -91.000 PHE 38 1.000 -0.759 2.551 10.766 -99.200 -91.000 TYR 40 0.840 3.037 4.972 0.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeiA9 ASP 1 HA 0.09 -0.03 0.21 -0.75 4.63 4.14 1jeiA9 ASP 1 HB2 0.09 0.00 -0.01 -0.04 2.71 2.75 1jeiA9 ASP 1 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1jeiA9 ASN 2 H 0.15 0.18 0.01 -0.55 8.53 8.32 1jeiA9 ASN 2 HA 0.09 0.16 0.67 -0.75 4.76 4.92 1jeiA9 ASN 2 HB2 0.06 0.16 0.27 -0.04 2.88 3.32 1jeiA9 ASN 2 HB3 0.05 0.00 0.07 -0.04 2.79 2.88 1jeiA9 ASN 2 HD21 0.09 -0.02 -0.30 -0.04 7.03 6.76 1jeiA9 ASN 2 HD22 0.07 0.02 -0.05 -0.04 7.74 7.74 1jeiA9 TYR 3 H 0.30 0.32 -0.63 -0.55 8.29 7.73 1jeiA9 TYR 3 HA 0.05 0.11 0.32 -0.75 4.56 4.28 1jeiA9 TYR 3 HB2 0.04 0.02 0.03 -0.04 3.06 3.11 1jeiA9 TYR 3 HB3 0.03 -0.00 -0.07 -0.04 2.98 2.90 1jeiA9 TYR 3 HD2 0.05 -0.11 -0.08 -0.04 7.15 6.98 1jeiA9 TYR 3 HE2 0.12 -0.00 -0.01 -0.04 6.85 6.91 1jeiA9 ALA 4 H 0.14 0.16 -0.35 -0.55 8.40 7.79 1jeiA9 ALA 4 HA 0.06 0.14 0.62 -0.75 4.34 4.40 1jeiA9 ALA 4 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1jeiA9 ASP 5 H 0.06 0.52 -1.00 -0.55 8.40 7.43 1jeiA9 ASP 5 HA 0.02 -0.00 0.54 -0.75 4.63 4.44 1jeiA9 ASP 5 HB2 0.05 -0.09 -0.19 -0.04 2.71 2.44 1jeiA9 ASP 5 HB3 0.03 -0.01 0.17 -0.04 2.70 2.85 1jeiA9 LEU 6 H 0.01 0.08 -0.07 -0.55 8.37 7.84 1jeiA9 LEU 6 HA -0.01 0.07 0.43 -0.75 4.35 4.09 1jeiA9 LEU 6 HB2 -0.03 -0.12 0.05 -0.04 1.64 1.49 1jeiA9 LEU 6 HB3 -0.01 0.26 -0.01 -0.04 1.64 1.84 1jeiA9 LEU 6 HG -0.00 -0.16 -0.32 -0.04 1.64 1.12 1jeiA9 LEU 6 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1jeiA9 LEU 6 HD23 -0.07 0.13 -0.07 -0.04 0.89 0.84 1jeiA9 SER 7 H -0.00 0.12 0.07 -0.55 8.46 8.10 1jeiA9 SER 7 HA 0.00 0.06 0.32 -0.75 4.49 4.12 1jeiA9 SER 7 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 1jeiA9 SER 7 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 1jeiA9 ASP 8 H -0.00 0.13 0.14 -0.55 8.40 8.12 1jeiA9 ASP 8 HA -0.01 0.05 0.36 -0.75 4.63 4.28 1jeiA9 ASP 8 HB2 -0.01 0.07 -0.03 -0.04 2.71 2.70 1jeiA9 ASP 8 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1jeiA9 THR 9 H -0.02 0.00 -0.31 -0.55 8.28 7.41 1jeiA9 THR 9 HA -0.03 0.03 0.36 -0.75 4.39 3.99 1jeiA9 THR 9 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 1jeiA9 THR 9 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.01 1jeiA9 GLU 10 H -0.03 0.20 -0.15 -0.55 8.60 8.07 1jeiA9 GLU 10 HA -0.05 0.01 0.34 -0.75 4.29 3.83 1jeiA9 GLU 10 HB2 -0.03 0.20 0.10 -0.04 2.09 2.32 1jeiA9 GLU 10 HB3 -0.04 0.06 -0.00 -0.04 1.99 1.96 1jeiA9 GLU 10 HG2 -0.02 -0.15 -0.03 -0.04 2.34 2.10 1jeiA9 GLU 10 HG3 -0.02 0.13 0.07 -0.04 2.34 2.48 1jeiA9 LEU 11 H -0.04 0.46 -0.34 -0.55 8.37 7.90 1jeiA9 LEU 11 HA -0.07 0.04 0.30 -0.75 4.35 3.87 1jeiA9 LEU 11 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.60 1jeiA9 LEU 11 HB3 -0.05 0.09 0.13 -0.04 1.64 1.77 1jeiA9 LEU 11 HG -0.02 0.00 -0.04 -0.04 1.64 1.54 1jeiA9 LEU 11 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 1jeiA9 LEU 11 HD23 -0.20 -0.01 -0.22 -0.04 0.89 0.41 1jeiA9 THR 12 H -0.09 0.66 -0.15 -0.55 8.28 8.15 1jeiA9 THR 12 HA -0.28 0.03 0.49 -0.75 4.39 3.87 1jeiA9 THR 12 HB -0.08 0.07 0.06 -0.04 4.32 4.33 1jeiA9 THR 12 HG23 -0.06 -0.01 0.03 -0.04 1.22 1.14 1jeiA9 THR 13 H -0.10 0.49 -0.15 -0.55 8.28 7.98 1jeiA9 THR 13 HA -0.11 0.04 0.56 -0.75 4.39 4.12 1jeiA9 THR 13 HB -0.08 0.02 0.06 -0.04 4.32 4.27 1jeiA9 THR 13 HG23 -0.08 -0.02 0.06 -0.04 1.22 1.15 1jeiA9 LEU 14 H -0.14 0.23 -0.74 -0.55 8.37 7.17 1jeiA9 LEU 14 HA -0.13 0.10 0.83 -0.75 4.35 4.40 1jeiA9 LEU 14 HB2 -0.09 0.09 0.06 -0.04 1.64 1.66 1jeiA9 LEU 14 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.59 1jeiA9 LEU 14 HG -0.08 0.00 -0.34 -0.04 1.64 1.18 1jeiA9 LEU 14 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1jeiA9 LEU 14 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 1jeiA9 LEU 15 H -0.23 0.07 0.13 -0.55 8.37 7.79 1jeiA9 LEU 15 HA -0.22 0.14 0.89 -0.75 4.35 4.40 1jeiA9 LEU 15 HB2 -0.44 0.17 0.07 -0.04 1.64 1.40 1jeiA9 LEU 15 HB3 -1.02 -0.02 0.07 -0.04 1.64 0.64 1jeiA9 LEU 15 HG -0.32 -0.12 -0.03 -0.04 1.64 1.14 1jeiA9 LEU 15 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.93 1jeiA9 LEU 15 HD23 -0.05 0.17 -0.23 -0.04 0.89 0.74 1jeiA9 ARG 16 H -0.24 0.01 0.06 -0.55 8.46 7.74 1jeiA9 ARG 16 HA -0.10 0.19 0.88 -0.75 4.34 4.55 1jeiA9 ARG 16 HB2 -0.18 -0.07 0.11 -0.04 1.90 1.72 1jeiA9 ARG 16 HB3 -0.11 0.06 0.08 -0.04 1.80 1.79 1jeiA9 ARG 16 HG2 0.03 0.02 0.12 -0.04 1.67 1.80 1jeiA9 ARG 16 HG3 0.00 -0.05 0.02 -0.04 1.67 1.61 1jeiA9 ARG 16 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.04 1jeiA9 ARG 16 HD3 -0.04 0.02 -0.09 -0.04 3.22 3.06 1jeiA9 ARG 17 H -0.18 -0.03 -0.18 -0.55 8.46 7.52 1jeiA9 ARG 17 HA -0.14 0.13 0.55 -0.75 4.34 4.13 1jeiA9 ARG 17 HB2 -0.23 -0.05 0.12 -0.04 1.90 1.69 1jeiA9 ARG 17 HB3 -0.20 0.11 0.14 -0.04 1.80 1.81 1jeiA9 ARG 17 HG2 -0.35 0.33 0.25 -0.04 1.67 1.86 1jeiA9 ARG 17 HG3 -0.65 -0.07 -0.22 -0.04 1.67 0.69 1jeiA9 ARG 17 HD2 -0.36 -0.02 0.03 -0.04 3.22 2.83 1jeiA9 ARG 17 HD3 -1.05 -0.03 -0.05 -0.04 3.22 2.05 1jeiA9 TYR 18 H -0.15 -0.05 -0.34 -0.55 8.29 7.20 1jeiA9 TYR 18 HA -0.08 0.19 0.66 -0.75 4.56 4.57 1jeiA9 TYR 18 HB2 -0.55 0.01 -0.06 -0.04 3.06 2.42 1jeiA9 TYR 18 HB3 -1.17 0.05 -0.12 -0.04 2.98 1.69 1jeiA9 TYR 18 HD2 -0.12 0.07 0.01 -0.04 7.15 7.07 1jeiA9 TYR 18 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 1jeiA9 ASN 19 H -0.04 -0.16 -0.56 -0.55 8.53 7.22 1jeiA9 ASN 19 HA 0.04 0.06 0.14 -0.75 4.76 4.26 1jeiA9 ASN 19 HB2 0.06 -0.02 -0.42 -0.04 2.88 2.46 1jeiA9 ASN 19 HB3 0.12 0.18 0.39 -0.04 2.79 3.45 1jeiA9 ASN 19 HD21 0.05 -0.06 0.00 -0.04 7.03 6.98 1jeiA9 ASN 19 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.74 1jeiA9 ILE 20 H -0.03 -0.03 -0.17 -0.55 8.25 7.47 1jeiA9 ILE 20 HA 0.13 0.15 0.49 -0.75 4.18 4.19 1jeiA9 ILE 20 HB -0.04 -0.03 0.18 -0.04 1.89 1.96 1jeiA9 ILE 20 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 1jeiA9 ILE 20 HG13 -0.28 -0.07 -0.21 -0.04 1.21 0.60 1jeiA9 ILE 20 HG23 0.15 0.01 -0.14 -0.04 0.93 0.91 1jeiA9 ILE 20 HD13 -0.15 0.02 0.07 -0.04 0.88 0.78 1jeiA9 PRO 21 HA 0.10 0.05 0.38 -0.51 4.44 4.46 1jeiA9 PRO 21 HB2 0.08 -0.03 0.12 -0.04 2.28 2.41 1jeiA9 PRO 21 HB3 0.07 0.03 0.12 -0.04 2.02 2.19 1jeiA9 PRO 21 HG2 0.10 -0.02 0.14 -0.04 2.03 2.21 1jeiA9 PRO 21 HG3 0.08 0.03 0.11 -0.04 2.03 2.21 1jeiA9 PRO 21 HD2 0.14 0.03 0.21 -0.04 3.68 4.01 1jeiA9 PRO 21 HD3 0.12 0.29 0.27 -0.04 3.65 4.28 1jeiA9 HIS 22 H 0.16 0.27 0.40 -0.55 8.41 8.70 1jeiA9 HIS 22 HA 0.22 0.09 0.82 -0.75 4.63 5.00 1jeiA9 HIS 22 HB2 -0.97 -0.11 -0.02 -0.04 3.26 2.13 1jeiA9 HIS 22 HB3 -0.18 0.06 -0.09 -0.04 3.20 2.94 1jeiA9 HIS 22 HD2 -0.36 -0.03 -0.20 -0.04 6.97 6.33 1jeiA9 HIS 22 HE1 -0.07 -0.07 0.05 -0.04 7.75 7.61 1jeiA9 GLY 23 H 0.18 0.10 -0.02 -0.55 8.43 8.15 1jeiA9 GLY 23 HA2 -0.23 0.21 0.92 -0.51 4.01 4.40 1jeiA9 GLY 23 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.83 1jeiA9 PRO 24 HA 0.02 0.09 0.50 -0.51 4.44 4.54 1jeiA9 PRO 24 HB2 0.06 -0.02 -0.12 -0.04 2.28 2.16 1jeiA9 PRO 24 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1jeiA9 PRO 24 HG2 0.07 -0.00 0.07 -0.04 2.03 2.13 1jeiA9 PRO 24 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1jeiA9 PRO 24 HD2 0.10 0.08 0.21 -0.04 3.68 4.03 1jeiA9 PRO 24 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1jeiA9 VAL 25 H 0.04 0.16 0.12 -0.55 8.24 8.01 1jeiA9 VAL 25 HA 0.26 0.20 0.74 -0.75 4.13 4.56 1jeiA9 VAL 25 HB 0.02 -0.05 0.17 -0.04 2.12 2.22 1jeiA9 VAL 25 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.91 1jeiA9 VAL 25 HG23 -0.12 0.03 -0.08 -0.04 0.95 0.75 1jeiA9 VAL 26 H 0.17 0.33 0.01 -0.55 8.24 8.20 1jeiA9 VAL 26 HA 0.05 0.19 0.69 -0.75 4.13 4.30 1jeiA9 VAL 26 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 1jeiA9 VAL 26 HG13 0.05 0.03 -0.49 -0.04 0.97 0.52 1jeiA9 VAL 26 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.77 1jeiA9 GLY 27 H 0.03 0.21 0.13 -0.55 8.43 8.25 1jeiA9 GLY 27 HA2 0.02 0.07 0.41 -0.51 4.01 3.99 1jeiA9 GLY 27 HA3 0.01 0.10 0.35 -0.51 4.01 3.97 1jeiA9 SER 28 H 0.01 0.11 -0.09 -0.55 8.46 7.94 1jeiA9 SER 28 HA -0.01 0.07 0.37 -0.75 4.49 4.17 1jeiA9 SER 28 HB2 -0.00 0.08 -0.07 -0.04 3.95 3.91 1jeiA9 SER 28 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 1jeiA9 THR 29 H 0.01 0.16 -0.81 -0.55 8.28 7.09 1jeiA9 THR 29 HA -0.11 0.15 0.84 -0.75 4.39 4.51 1jeiA9 THR 29 HB -0.22 0.02 0.20 -0.04 4.32 4.29 1jeiA9 THR 29 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.03 1jeiA9 ARG 30 H -0.01 0.51 0.03 -0.55 8.46 8.44 1jeiA9 ARG 30 HA 0.12 0.08 0.55 -0.75 4.34 4.34 1jeiA9 ARG 30 HB2 0.01 0.12 0.25 -0.04 1.90 2.24 1jeiA9 ARG 30 HB3 0.02 0.00 -0.05 -0.04 1.80 1.74 1jeiA9 ARG 30 HG2 0.08 0.05 -0.36 -0.04 1.67 1.40 1jeiA9 ARG 30 HG3 0.03 -0.12 -0.30 -0.04 1.67 1.25 1jeiA9 ARG 30 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1jeiA9 ARG 30 HD3 0.05 0.02 -0.06 -0.04 3.22 3.20 1jeiA9 ARG 31 H -0.03 0.20 0.02 -0.55 8.46 8.10 1jeiA9 ARG 31 HA -0.01 0.09 0.36 -0.75 4.34 4.03 1jeiA9 ARG 31 HB2 -0.01 0.05 0.06 -0.04 1.90 1.96 1jeiA9 ARG 31 HB3 -0.04 0.00 0.10 -0.04 1.80 1.82 1jeiA9 ARG 31 HG2 -0.03 0.01 -0.52 -0.04 1.67 1.08 1jeiA9 ARG 31 HG3 -0.01 0.03 -0.12 -0.04 1.67 1.53 1jeiA9 ARG 31 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1jeiA9 ARG 31 HD3 -0.02 0.03 -0.08 -0.04 3.22 3.11 1jeiA9 LEU 32 H -0.15 0.11 -0.26 -0.55 8.37 7.53 1jeiA9 LEU 32 HA -0.11 0.03 0.26 -0.75 4.35 3.78 1jeiA9 LEU 32 HB2 -0.24 -0.03 0.08 -0.04 1.64 1.41 1jeiA9 LEU 32 HB3 -0.70 0.15 -0.06 -0.04 1.64 0.98 1jeiA9 LEU 32 HG -0.19 0.02 0.03 -0.04 1.64 1.46 1jeiA9 LEU 32 HD13 -0.21 0.01 -0.02 -0.04 0.93 0.67 1jeiA9 LEU 32 HD23 -0.07 -0.01 0.05 -0.04 0.89 0.83 1jeiA9 TYR 33 H -0.15 0.22 -1.09 -0.55 8.29 6.72 1jeiA9 TYR 33 HA -0.01 0.16 0.89 -0.75 4.56 4.85 1jeiA9 TYR 33 HB2 -0.02 0.10 0.14 -0.04 3.06 3.24 1jeiA9 TYR 33 HB3 -0.05 0.00 0.02 -0.04 2.98 2.91 1jeiA9 TYR 33 HD2 0.02 -0.01 0.01 -0.04 7.15 7.13 1jeiA9 TYR 33 HE2 0.08 0.12 0.03 -0.04 6.85 7.04 1jeiA9 GLU 34 H 0.03 0.41 0.23 -0.55 8.60 8.72 1jeiA9 GLU 34 HA -0.13 0.12 0.54 -0.75 4.29 4.07 1jeiA9 GLU 34 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 1jeiA9 GLU 34 HB3 -0.17 0.00 0.13 -0.04 1.99 1.91 1jeiA9 GLU 34 HG2 -0.09 0.05 0.00 -0.04 2.34 2.26 1jeiA9 GLU 34 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1jeiA9 LYS 35 H 0.01 0.21 -0.73 -0.55 8.42 7.36 1jeiA9 LYS 35 HA 0.11 0.18 0.78 -0.75 4.32 4.64 1jeiA9 LYS 35 HB2 0.02 -0.05 -0.14 -0.04 1.87 1.66 1jeiA9 LYS 35 HB3 -0.00 0.18 -0.17 -0.04 1.79 1.76 1jeiA9 LYS 35 HG2 0.06 -0.05 -0.15 -0.04 1.46 1.28 1jeiA9 LYS 35 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.27 1jeiA9 LYS 35 HD2 0.01 0.08 -0.10 -0.04 1.69 1.64 1jeiA9 LYS 35 HD3 0.06 -0.03 -0.45 -0.04 1.68 1.22 1jeiA9 LYS 35 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1jeiA9 LYS 35 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1jeiA9 LYS 36 H 0.06 0.27 -0.12 -0.55 8.42 8.07 1jeiA9 LYS 36 HA 0.12 0.03 0.46 -0.75 4.32 4.17 1jeiA9 LYS 36 HB2 0.11 0.07 0.22 -0.04 1.87 2.23 1jeiA9 LYS 36 HB3 0.13 0.01 0.02 -0.04 1.79 1.91 1jeiA9 LYS 36 HG2 0.06 -0.02 0.16 -0.04 1.46 1.62 1jeiA9 LYS 36 HG3 0.12 0.07 0.12 -0.04 1.46 1.74 1jeiA9 LYS 36 HD2 0.12 0.04 0.04 -0.04 1.69 1.84 1jeiA9 LYS 36 HD3 0.10 -0.07 0.07 -0.04 1.68 1.74 1jeiA9 LYS 36 HE2 0.06 0.03 0.03 -0.04 2.99 3.08 1jeiA9 LYS 36 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 1jeiA9 ILE 37 H 0.06 0.25 -0.27 -0.55 8.25 7.74 1jeiA9 ILE 37 HA -0.02 0.07 0.25 -0.75 4.18 3.73 1jeiA9 ILE 37 HB -0.02 0.31 0.13 -0.04 1.89 2.27 1jeiA9 ILE 37 HG12 0.04 0.08 0.12 -0.04 1.49 1.69 1jeiA9 ILE 37 HG13 -0.04 -0.03 0.04 -0.04 1.21 1.14 1jeiA9 ILE 37 HG23 -0.22 -0.01 -0.41 -0.04 0.93 0.24 1jeiA9 ILE 37 HD13 0.06 -0.02 0.07 -0.04 0.88 0.95 1jeiA9 PHE 38 H 0.26 0.31 -1.34 -0.55 8.34 7.02 1jeiA9 PHE 38 HA 0.25 0.17 0.85 -0.75 4.62 5.15 1jeiA9 PHE 38 HB2 0.38 0.03 -0.01 -0.04 3.15 3.50 1jeiA9 PHE 38 HB3 0.14 0.12 0.18 -0.04 3.06 3.46 1jeiA9 PHE 38 HD2 0.05 0.01 -0.06 -0.04 7.28 7.23 1jeiA9 PHE 38 HE2 -0.05 -0.00 -0.03 -0.04 7.38 7.26 1jeiA9 PHE 38 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 1jeiA9 GLU 39 H 0.31 0.30 0.17 -0.55 8.60 8.84 1jeiA9 GLU 39 HA -0.05 0.03 0.53 -0.75 4.29 4.04 1jeiA9 GLU 39 HB2 0.07 0.02 0.09 -0.04 2.09 2.22 1jeiA9 GLU 39 HB3 0.23 -0.02 0.12 -0.04 1.99 2.28 1jeiA9 GLU 39 HG2 0.14 0.03 0.13 -0.04 2.34 2.60 1jeiA9 GLU 39 HG3 0.06 0.09 -0.37 -0.04 2.34 2.09 1jeiA9 TYR 40 H 0.13 0.33 -0.32 -0.55 8.29 7.88 1jeiA9 TYR 40 HA -0.11 0.08 0.33 -0.75 4.56 4.11 1jeiA9 TYR 40 HB2 -0.11 0.08 -0.08 -0.04 3.06 2.91 1jeiA9 TYR 40 HB3 -0.28 -0.04 -0.12 -0.04 2.98 2.50 1jeiA9 TYR 40 HD2 -0.50 -0.02 -0.23 -0.04 7.15 6.36 1jeiA9 TYR 40 HE2 -0.22 -0.01 -0.09 -0.04 6.85 6.49 1jeiA9 GLU 41 H -0.06 0.13 -0.59 -0.55 8.60 7.54 1jeiA9 GLU 41 HA -0.10 0.26 0.74 -0.75 4.29 4.44 1jeiA9 GLU 41 HB2 -0.07 0.08 0.08 -0.04 2.09 2.13 1jeiA9 GLU 41 HB3 -0.07 -0.04 -0.05 -0.04 1.99 1.79 1jeiA9 GLU 41 HG2 -0.03 0.08 -0.11 -0.04 2.34 2.24 1jeiA9 GLU 41 HG3 0.04 0.02 -0.06 -0.04 2.34 2.31 1jeiA9 THR 42 H -0.22 0.36 0.11 -0.55 8.28 7.98 1jeiA9 THR 42 HA -0.13 0.02 0.41 -0.75 4.39 3.94 1jeiA9 THR 42 HB -0.27 0.02 0.13 -0.04 4.32 4.16 1jeiA9 THR 42 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1jeiA9 GLN 43 H -0.12 0.27 -0.81 -0.55 8.47 7.27 1jeiA9 GLN 43 HA -0.06 0.04 0.67 -0.75 4.36 4.25 1jeiA9 GLN 43 HB2 -0.13 0.21 0.05 -0.04 2.15 2.23 1jeiA9 GLN 43 HB3 -0.08 -0.11 0.12 -0.04 2.02 1.91 1jeiA9 GLN 43 HG2 -0.04 -0.17 0.00 -0.04 2.40 2.15 1jeiA9 GLN 43 HG3 -0.02 -0.11 -0.01 -0.04 2.39 2.21 1jeiA9 GLN 43 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1jeiA9 GLN 43 HE22 0.04 -0.07 -0.02 -0.04 7.69 7.60 1jeiA9 ARG 44 H -0.09 0.23 -0.68 -0.55 8.46 7.36 1jeiA9 ARG 44 HA -0.07 -0.05 0.26 -0.75 4.34 3.73 1jeiA9 ARG 44 HB2 -0.08 0.34 0.09 -0.04 1.90 2.21 1jeiA9 ARG 44 HB3 -0.06 -0.23 0.08 -0.04 1.80 1.55 1jeiA9 ARG 44 HG2 -0.06 -0.01 -0.40 -0.04 1.67 1.17 1jeiA9 ARG 44 HG3 -0.05 0.01 -0.20 -0.04 1.67 1.39 1jeiA9 ARG 44 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 1jeiA9 ARG 44 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1jeiA9 ARG 45 H -0.08 -0.02 -0.04 -0.55 8.46 7.77 1jeiA9 ARG 45 HA -0.27 0.19 0.45 -0.75 4.34 3.96 1jeiA9 ARG 45 HB2 -0.16 0.33 0.10 -0.04 1.90 2.13 1jeiA9 ARG 45 HB3 -0.04 -0.21 -0.11 -0.04 1.80 1.40 1jeiA9 ARG 45 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 1jeiA9 ARG 45 HG3 0.01 0.07 -0.03 -0.04 1.67 1.67 1jeiA9 ARG 45 HD2 0.10 -0.10 -0.00 -0.04 3.22 3.17 1jeiA9 ARG 45 HD3 0.22 -0.01 -0.02 -0.04 3.22 3.37 1jeiA9 ARG 46 H -0.02 0.04 0.11 -0.55 8.46 8.04 1jeiA9 ARG 46 HA -0.01 0.31 0.76 -0.75 4.34 4.64 1jeiA9 ARG 46 HB2 0.00 -0.17 0.24 -0.04 1.90 1.93 1jeiA9 ARG 46 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1jeiA9 ARG 46 HG2 0.03 0.20 -0.04 -0.04 1.67 1.82 1jeiA9 ARG 46 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 1jeiA9 ARG 46 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 1jeiA9 ARG 46 HD3 0.03 -0.04 0.05 -0.04 3.22 3.22 1jeiA9 LEU 47 H -0.01 0.08 0.14 -0.55 8.37 8.04 1jeiA9 LEU 47 HA -0.01 -0.01 0.34 -0.75 4.35 3.91 1jeiA9 LEU 47 HB2 -0.02 0.35 0.17 -0.04 1.64 2.10 1jeiA9 LEU 47 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.69 1jeiA9 LEU 47 HG -0.03 -0.27 -0.34 -0.04 1.64 0.96 1jeiA9 LEU 47 HD13 -0.05 0.05 -0.25 -0.04 0.93 0.63 1jeiA9 LEU 47 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1jeiA9 SER 48 H -0.00 -0.10 -0.71 -0.55 8.46 7.10 1jeiA9 SER 48 HA -0.00 0.01 0.24 -0.75 4.49 3.99 1jeiA9 SER 48 HB2 -0.01 0.10 -0.54 -0.04 3.95 3.46 1jeiA9 SER 48 HB3 -0.00 -0.07 0.15 -0.04 3.93 3.96 1jeiA9 PRO 49 HA 0.01 0.16 0.49 -0.51 4.44 4.59 1jeiA9 PRO 49 HB2 0.01 0.05 -0.09 -0.04 2.28 2.20 1jeiA9 PRO 49 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1jeiA9 PRO 49 HG2 0.01 0.08 0.09 -0.04 2.03 2.16 1jeiA9 PRO 49 HG3 0.01 -0.01 0.06 -0.04 2.03 2.06 1jeiA9 PRO 49 HD2 0.00 0.17 0.08 -0.04 3.68 3.89 1jeiA9 PRO 49 HD3 0.00 -0.15 0.10 -0.04 3.65 3.56 1jeiA9 PRO 50 HA 0.00 0.13 0.45 -0.51 4.44 4.51 1jeiA9 PRO 50 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 1jeiA9 PRO 50 HB3 0.00 0.07 0.08 -0.04 2.02 2.14 1jeiA9 PRO 50 HG2 0.01 -0.12 0.15 -0.04 2.03 2.02 1jeiA9 PRO 50 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 1jeiA9 PRO 50 HD2 0.01 -0.04 0.25 -0.04 3.68 3.86 1jeiA9 PRO 50 HD3 0.01 0.61 0.46 -0.04 3.65 4.68 1jeiA9 SER 51 H 0.01 0.11 0.05 -0.55 8.46 8.08 1jeiA9 SER 51 HA 0.01 0.22 0.65 -0.75 4.49 4.62 1jeiA9 SER 51 HB2 0.01 -0.01 0.13 -0.04 3.95 4.03 1jeiA9 SER 51 HB3 0.01 0.03 0.12 -0.04 3.93 4.04 1jeiA9 SER 52 H 0.01 0.05 -0.20 -0.55 8.46 7.77 1jeiA9 SER 52 HA 0.01 0.21 0.77 -0.75 4.49 4.74 1jeiA9 SER 52 HB2 0.02 0.06 -0.10 -0.04 3.95 3.88 1jeiA9 SER 52 HB3 0.02 -0.08 0.15 -0.04 3.93 3.98 1jeiA9 SER 53 H 0.03 0.18 0.05 -0.55 8.46 8.17 1jeiA9 SER 53 HA 0.03 0.04 0.17 -0.75 4.49 3.98 1jeiA9 SER 53 HB2 0.05 -0.00 0.06 -0.04 3.95 4.02 1jeiA9 SER 53 HB3 0.03 0.25 0.24 -0.04 3.93 4.41