============================================================================= 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 -5.435 0.197 7.467 -99.200 -91.000 TYR 18 0.840 -0.793 5.885 -1.155 -99.200 -91.000 HIS 22 0.900 1.487 -4.284 -6.126 -99.200 -91.000 TYR 33 0.840 1.267 -6.889 -0.972 -99.200 -91.000 PHE 38 1.000 -0.930 2.772 10.663 -99.200 -91.000 TYR 40 0.840 2.795 5.336 0.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeiA10 ASP 1 HA 0.09 -0.03 0.23 -0.75 4.63 4.16 1jeiA10 ASP 1 HB2 0.07 0.01 0.01 -0.04 2.71 2.76 1jeiA10 ASP 1 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 1jeiA10 ASN 2 H 0.13 0.19 0.05 -0.55 8.53 8.35 1jeiA10 ASN 2 HA 0.08 0.07 0.69 -0.75 4.76 4.84 1jeiA10 ASN 2 HB2 0.04 0.35 0.30 -0.04 2.88 3.53 1jeiA10 ASN 2 HB3 0.05 -0.02 0.12 -0.04 2.79 2.90 1jeiA10 ASN 2 HD21 0.05 0.03 0.01 -0.04 7.03 7.08 1jeiA10 ASN 2 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 1jeiA10 TYR 3 H 0.30 0.21 -0.83 -0.55 8.29 7.42 1jeiA10 TYR 3 HA 0.04 0.08 0.22 -0.75 4.56 4.15 1jeiA10 TYR 3 HB2 0.04 0.01 -0.02 -0.04 3.06 3.05 1jeiA10 TYR 3 HB3 0.03 -0.00 -0.08 -0.04 2.98 2.89 1jeiA10 TYR 3 HD2 0.06 -0.10 -0.06 -0.04 7.15 7.00 1jeiA10 TYR 3 HE2 0.12 -0.00 -0.01 -0.04 6.85 6.91 1jeiA10 ALA 4 H 0.12 -0.02 -0.76 -0.55 8.40 7.20 1jeiA10 ALA 4 HA 0.06 0.16 0.71 -0.75 4.34 4.51 1jeiA10 ALA 4 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 1jeiA10 ASP 5 H 0.05 0.00 -0.02 -0.55 8.40 7.88 1jeiA10 ASP 5 HA 0.02 -0.03 0.52 -0.75 4.63 4.38 1jeiA10 ASP 5 HB2 0.03 -0.01 0.15 -0.04 2.71 2.84 1jeiA10 ASP 5 HB3 0.02 0.03 0.22 -0.04 2.70 2.94 1jeiA10 LEU 6 H 0.00 0.13 0.16 -0.55 8.37 8.12 1jeiA10 LEU 6 HA -0.01 -0.03 0.34 -0.75 4.35 3.90 1jeiA10 LEU 6 HB2 -0.04 -0.16 0.05 -0.04 1.64 1.44 1jeiA10 LEU 6 HB3 -0.01 0.29 0.10 -0.04 1.64 1.97 1jeiA10 LEU 6 HG 0.00 0.01 -0.97 -0.04 1.64 0.65 1jeiA10 LEU 6 HD13 -0.03 -0.04 -0.13 -0.04 0.93 0.69 1jeiA10 LEU 6 HD23 -0.04 -0.04 -0.30 -0.04 0.89 0.47 1jeiA10 SER 7 H -0.01 0.08 0.15 -0.55 8.46 8.14 1jeiA10 SER 7 HA -0.01 0.12 0.36 -0.75 4.49 4.20 1jeiA10 SER 7 HB2 -0.01 0.02 0.16 -0.04 3.95 4.08 1jeiA10 SER 7 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 1jeiA10 ASP 8 H -0.01 0.15 0.17 -0.55 8.40 8.16 1jeiA10 ASP 8 HA -0.02 0.06 0.38 -0.75 4.63 4.30 1jeiA10 ASP 8 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 1jeiA10 ASP 8 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 1jeiA10 THR 9 H -0.02 0.02 -0.34 -0.55 8.28 7.39 1jeiA10 THR 9 HA -0.04 0.05 0.34 -0.75 4.39 3.98 1jeiA10 THR 9 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 1jeiA10 THR 9 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.01 1jeiA10 GLU 10 H -0.04 0.13 -0.23 -0.55 8.60 7.92 1jeiA10 GLU 10 HA -0.06 0.02 0.31 -0.75 4.29 3.80 1jeiA10 GLU 10 HB2 -0.04 0.24 0.02 -0.04 2.09 2.27 1jeiA10 GLU 10 HB3 -0.05 0.06 -0.09 -0.04 1.99 1.87 1jeiA10 GLU 10 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.26 1jeiA10 GLU 10 HG3 -0.02 -0.15 0.00 -0.04 2.34 2.13 1jeiA10 LEU 11 H -0.05 0.54 -0.23 -0.55 8.37 8.07 1jeiA10 LEU 11 HA -0.09 0.04 0.31 -0.75 4.35 3.86 1jeiA10 LEU 11 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1jeiA10 LEU 11 HB3 -0.07 0.04 0.13 -0.04 1.64 1.69 1jeiA10 LEU 11 HG -0.06 -0.01 -0.03 -0.04 1.64 1.51 1jeiA10 LEU 11 HD13 0.09 -0.02 0.01 -0.04 0.93 0.96 1jeiA10 LEU 11 HD23 -0.21 -0.02 -0.20 -0.04 0.89 0.42 1jeiA10 THR 12 H -0.11 0.68 -0.16 -0.55 8.28 8.14 1jeiA10 THR 12 HA -0.34 0.01 0.47 -0.75 4.39 3.78 1jeiA10 THR 12 HB -0.10 0.07 0.05 -0.04 4.32 4.31 1jeiA10 THR 12 HG23 -0.13 -0.01 0.03 -0.04 1.22 1.07 1jeiA10 THR 13 H -0.11 0.48 -0.17 -0.55 8.28 7.93 1jeiA10 THR 13 HA -0.12 0.03 0.58 -0.75 4.39 4.12 1jeiA10 THR 13 HB -0.09 0.00 0.05 -0.04 4.32 4.24 1jeiA10 THR 13 HG23 -0.08 -0.02 0.05 -0.04 1.22 1.13 1jeiA10 LEU 14 H -0.16 0.30 -0.62 -0.55 8.37 7.35 1jeiA10 LEU 14 HA -0.16 0.14 0.89 -0.75 4.35 4.47 1jeiA10 LEU 14 HB2 -0.11 0.05 0.02 -0.04 1.64 1.57 1jeiA10 LEU 14 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.57 1jeiA10 LEU 14 HG -0.09 0.11 -0.28 -0.04 1.64 1.34 1jeiA10 LEU 14 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 1jeiA10 LEU 14 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1jeiA10 LEU 15 H -0.24 0.11 0.04 -0.55 8.37 7.74 1jeiA10 LEU 15 HA -0.18 0.13 0.88 -0.75 4.35 4.42 1jeiA10 LEU 15 HB2 -0.46 0.22 0.08 -0.04 1.64 1.43 1jeiA10 LEU 15 HB3 -0.94 -0.02 0.07 -0.04 1.64 0.70 1jeiA10 LEU 15 HG -0.34 -0.14 -0.04 -0.04 1.64 1.08 1jeiA10 LEU 15 HD13 -0.06 -0.02 0.08 -0.04 0.93 0.88 1jeiA10 LEU 15 HD23 -0.06 0.11 -0.29 -0.04 0.89 0.61 1jeiA10 ARG 16 H -0.23 0.07 0.07 -0.55 8.46 7.82 1jeiA10 ARG 16 HA -0.04 0.17 0.90 -0.75 4.34 4.62 1jeiA10 ARG 16 HB2 -0.21 -0.08 0.13 -0.04 1.90 1.70 1jeiA10 ARG 16 HB3 -0.11 0.05 0.07 -0.04 1.80 1.77 1jeiA10 ARG 16 HG2 0.05 -0.00 0.17 -0.04 1.67 1.85 1jeiA10 ARG 16 HG3 0.03 -0.03 0.05 -0.04 1.67 1.67 1jeiA10 ARG 16 HD2 -0.05 0.03 -0.11 -0.04 3.22 3.05 1jeiA10 ARG 16 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1jeiA10 ARG 17 H -0.18 0.00 -0.15 -0.55 8.46 7.58 1jeiA10 ARG 17 HA -0.13 0.15 0.62 -0.75 4.34 4.23 1jeiA10 ARG 17 HB2 -0.21 -0.05 0.15 -0.04 1.90 1.75 1jeiA10 ARG 17 HB3 -0.20 0.16 0.14 -0.04 1.80 1.86 1jeiA10 ARG 17 HG2 -0.60 -0.05 -0.10 -0.04 1.67 0.88 1jeiA10 ARG 17 HG3 -0.38 0.14 0.13 -0.04 1.67 1.53 1jeiA10 ARG 17 HD2 -0.32 -0.44 -0.13 -0.04 3.22 2.28 1jeiA10 ARG 17 HD3 -1.31 0.03 -0.55 -0.04 3.22 1.34 1jeiA10 TYR 18 H -0.11 -0.13 -0.37 -0.55 8.29 7.12 1jeiA10 TYR 18 HA -0.07 0.23 0.73 -0.75 4.56 4.70 1jeiA10 TYR 18 HB2 -0.47 -0.04 -0.10 -0.04 3.06 2.41 1jeiA10 TYR 18 HB3 -0.73 0.04 -0.15 -0.04 2.98 2.10 1jeiA10 TYR 18 HD2 -0.20 0.07 0.00 -0.04 7.15 6.98 1jeiA10 TYR 18 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 1jeiA10 ASN 19 H 0.01 -0.19 -0.38 -0.55 8.53 7.43 1jeiA10 ASN 19 HA 0.08 0.06 0.21 -0.75 4.76 4.36 1jeiA10 ASN 19 HB2 0.07 -0.03 -0.39 -0.04 2.88 2.50 1jeiA10 ASN 19 HB3 0.11 0.19 0.43 -0.04 2.79 3.48 1jeiA10 ASN 19 HD21 0.04 -0.06 0.01 -0.04 7.03 6.97 1jeiA10 ASN 19 HD22 0.05 0.02 -0.00 -0.04 7.74 7.77 1jeiA10 ILE 20 H 0.05 0.00 -0.09 -0.55 8.25 7.66 1jeiA10 ILE 20 HA 0.14 0.14 0.47 -0.75 4.18 4.17 1jeiA10 ILE 20 HB 0.02 -0.01 0.18 -0.04 1.89 2.04 1jeiA10 ILE 20 HG12 0.04 0.00 -0.07 -0.04 1.49 1.42 1jeiA10 ILE 20 HG13 -0.15 -0.04 -0.17 -0.04 1.21 0.81 1jeiA10 ILE 20 HG23 0.18 -0.00 -0.20 -0.04 0.93 0.87 1jeiA10 ILE 20 HD13 -0.07 -0.02 0.07 -0.04 0.88 0.82 1jeiA10 PRO 21 HA 0.05 0.06 0.35 -0.51 4.44 4.39 1jeiA10 PRO 21 HB2 0.07 -0.03 0.14 -0.04 2.28 2.42 1jeiA10 PRO 21 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 1jeiA10 PRO 21 HG2 0.10 -0.02 0.12 -0.04 2.03 2.19 1jeiA10 PRO 21 HG3 0.07 0.03 0.11 -0.04 2.03 2.20 1jeiA10 PRO 21 HD2 0.14 0.03 0.19 -0.04 3.68 4.00 1jeiA10 PRO 21 HD3 0.11 0.26 0.25 -0.04 3.65 4.22 1jeiA10 HIS 22 H -0.03 0.33 0.45 -0.55 8.41 8.62 1jeiA10 HIS 22 HA 0.27 0.05 0.82 -0.75 4.63 5.02 1jeiA10 HIS 22 HB2 -1.11 -0.13 -0.03 -0.04 3.26 1.95 1jeiA10 HIS 22 HB3 -0.27 0.05 -0.06 -0.04 3.20 2.87 1jeiA10 HIS 22 HD2 -0.27 0.05 -0.24 -0.04 6.97 6.47 1jeiA10 HIS 22 HE1 -0.08 -0.07 0.09 -0.04 7.75 7.65 1jeiA10 GLY 23 H 0.24 0.08 -0.02 -0.55 8.43 8.18 1jeiA10 GLY 23 HA2 -0.18 0.22 0.88 -0.51 4.01 4.42 1jeiA10 GLY 23 HA3 0.00 0.00 0.37 -0.51 4.01 3.88 1jeiA10 PRO 24 HA 0.05 0.12 0.51 -0.51 4.44 4.61 1jeiA10 PRO 24 HB2 0.06 -0.03 -0.06 -0.04 2.28 2.20 1jeiA10 PRO 24 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 1jeiA10 PRO 24 HG2 0.07 -0.02 0.12 -0.04 2.03 2.16 1jeiA10 PRO 24 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1jeiA10 PRO 24 HD2 0.10 0.06 0.22 -0.04 3.68 4.02 1jeiA10 PRO 24 HD3 0.03 0.17 0.19 -0.04 3.65 3.99 1jeiA10 VAL 25 H 0.06 0.19 0.08 -0.55 8.24 8.03 1jeiA10 VAL 25 HA 0.25 0.10 0.59 -0.75 4.13 4.32 1jeiA10 VAL 25 HB 0.01 -0.03 0.23 -0.04 2.12 2.29 1jeiA10 VAL 25 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1jeiA10 VAL 25 HG23 -0.14 0.03 -0.04 -0.04 0.95 0.76 1jeiA10 VAL 26 H 0.14 0.35 -0.03 -0.55 8.24 8.15 1jeiA10 VAL 26 HA 0.04 0.19 0.62 -0.75 4.13 4.24 1jeiA10 VAL 26 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1jeiA10 VAL 26 HG13 0.05 0.00 -0.18 -0.04 0.97 0.81 1jeiA10 VAL 26 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 1jeiA10 GLY 27 H 0.03 0.20 0.09 -0.55 8.43 8.20 1jeiA10 GLY 27 HA2 0.02 0.10 0.72 -0.51 4.01 4.35 1jeiA10 GLY 27 HA3 0.02 0.08 0.39 -0.51 4.01 3.99 1jeiA10 SER 28 H 0.01 0.08 0.07 -0.55 8.46 8.08 1jeiA10 SER 28 HA -0.01 0.10 0.37 -0.75 4.49 4.20 1jeiA10 SER 28 HB2 -0.00 0.24 0.41 -0.04 3.95 4.56 1jeiA10 SER 28 HB3 0.00 -0.13 -0.33 -0.04 3.93 3.42 1jeiA10 THR 29 H -0.01 0.23 -0.05 -0.55 8.28 7.90 1jeiA10 THR 29 HA -0.15 0.21 0.59 -0.75 4.39 4.28 1jeiA10 THR 29 HB -0.54 0.02 0.14 -0.04 4.32 3.90 1jeiA10 THR 29 HG23 -0.11 0.03 0.02 -0.04 1.22 1.12 1jeiA10 ARG 30 H -0.02 -0.10 -0.49 -0.55 8.46 7.30 1jeiA10 ARG 30 HA 0.10 0.11 0.49 -0.75 4.34 4.29 1jeiA10 ARG 30 HB2 0.05 0.13 0.12 -0.04 1.90 2.16 1jeiA10 ARG 30 HB3 0.01 -0.03 0.07 -0.04 1.80 1.82 1jeiA10 ARG 30 HG2 0.02 0.05 -0.13 -0.04 1.67 1.57 1jeiA10 ARG 30 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 1jeiA10 ARG 30 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 1jeiA10 ARG 30 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 1jeiA10 ARG 31 H -0.04 0.24 -0.26 -0.55 8.46 7.85 1jeiA10 ARG 31 HA -0.01 0.15 0.43 -0.75 4.34 4.16 1jeiA10 ARG 31 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 1jeiA10 ARG 31 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 1jeiA10 ARG 31 HG2 -0.00 0.01 0.15 -0.04 1.67 1.79 1jeiA10 ARG 31 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1jeiA10 ARG 31 HD2 -0.02 -0.00 -0.07 -0.04 3.22 3.08 1jeiA10 ARG 31 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1jeiA10 LEU 32 H -0.14 0.16 -0.94 -0.55 8.37 6.90 1jeiA10 LEU 32 HA -0.06 0.23 0.86 -0.75 4.35 4.63 1jeiA10 LEU 32 HB2 -0.15 0.00 -0.01 -0.04 1.64 1.44 1jeiA10 LEU 32 HB3 -0.42 0.13 0.14 -0.04 1.64 1.45 1jeiA10 LEU 32 HG -0.17 -0.01 -0.26 -0.04 1.64 1.15 1jeiA10 LEU 32 HD13 -0.04 0.00 0.04 -0.04 0.93 0.89 1jeiA10 LEU 32 HD23 -0.24 0.01 -0.00 -0.04 0.89 0.61 1jeiA10 TYR 33 H -0.15 0.28 0.10 -0.55 8.29 7.97 1jeiA10 TYR 33 HA 0.00 0.15 0.66 -0.75 4.56 4.62 1jeiA10 TYR 33 HB2 -0.03 -0.02 0.20 -0.04 3.06 3.17 1jeiA10 TYR 33 HB3 -0.05 0.07 0.02 -0.04 2.98 2.97 1jeiA10 TYR 33 HD2 0.02 -0.02 -0.06 -0.04 7.15 7.05 1jeiA10 TYR 33 HE2 0.08 0.11 -0.05 -0.04 6.85 6.96 1jeiA10 GLU 34 H 0.05 0.47 0.09 -0.55 8.60 8.67 1jeiA10 GLU 34 HA -0.14 0.13 0.42 -0.75 4.29 3.94 1jeiA10 GLU 34 HB2 -0.02 0.05 0.05 -0.04 2.09 2.14 1jeiA10 GLU 34 HB3 -0.14 0.05 0.08 -0.04 1.99 1.93 1jeiA10 GLU 34 HG2 0.00 -0.07 0.08 -0.04 2.34 2.31 1jeiA10 GLU 34 HG3 -0.04 0.07 0.02 -0.04 2.34 2.36 1jeiA10 LYS 35 H 0.03 -0.08 -1.25 -0.55 8.42 6.56 1jeiA10 LYS 35 HA 0.15 0.20 0.73 -0.75 4.32 4.65 1jeiA10 LYS 35 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 1jeiA10 LYS 35 HB3 0.02 0.02 -0.29 -0.04 1.79 1.50 1jeiA10 LYS 35 HG2 -0.00 0.15 0.22 -0.04 1.46 1.79 1jeiA10 LYS 35 HG3 0.02 0.11 0.06 -0.04 1.46 1.60 1jeiA10 LYS 35 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 1jeiA10 LYS 35 HD3 0.08 -0.02 -0.81 -0.04 1.68 0.88 1jeiA10 LYS 35 HE2 0.08 -0.06 0.09 -0.04 2.99 3.06 1jeiA10 LYS 35 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 1jeiA10 LYS 36 H 0.08 0.28 -0.14 -0.55 8.42 8.08 1jeiA10 LYS 36 HA 0.13 0.04 0.55 -0.75 4.32 4.28 1jeiA10 LYS 36 HB2 0.15 0.05 0.32 -0.04 1.87 2.35 1jeiA10 LYS 36 HB3 0.14 -0.02 0.03 -0.04 1.79 1.90 1jeiA10 LYS 36 HG2 0.05 0.07 0.14 -0.04 1.46 1.68 1jeiA10 LYS 36 HG3 0.11 -0.03 0.03 -0.04 1.46 1.53 1jeiA10 LYS 36 HD2 0.11 -0.04 0.08 -0.04 1.69 1.80 1jeiA10 LYS 36 HD3 0.07 -0.03 0.04 -0.04 1.68 1.72 1jeiA10 LYS 36 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 1jeiA10 LYS 36 HE3 0.05 -0.03 0.01 -0.04 2.99 2.99 1jeiA10 ILE 37 H 0.09 0.31 -0.13 -0.55 8.25 7.97 1jeiA10 ILE 37 HA 0.04 0.05 0.28 -0.75 4.18 3.80 1jeiA10 ILE 37 HB 0.00 0.34 0.18 -0.04 1.89 2.37 1jeiA10 ILE 37 HG12 0.04 0.04 0.14 -0.04 1.49 1.67 1jeiA10 ILE 37 HG13 -0.04 -0.02 0.05 -0.04 1.21 1.16 1jeiA10 ILE 37 HG23 -0.19 -0.01 -0.37 -0.04 0.93 0.32 1jeiA10 ILE 37 HD13 0.05 -0.02 0.07 -0.04 0.88 0.93 1jeiA10 PHE 38 H 0.29 0.20 -1.47 -0.55 8.34 6.80 1jeiA10 PHE 38 HA 0.26 0.18 0.81 -0.75 4.62 5.12 1jeiA10 PHE 38 HB2 0.39 0.04 -0.05 -0.04 3.15 3.50 1jeiA10 PHE 38 HB3 0.15 0.13 0.14 -0.04 3.06 3.44 1jeiA10 PHE 38 HD2 0.05 0.00 -0.08 -0.04 7.28 7.21 1jeiA10 PHE 38 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 1jeiA10 PHE 38 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1jeiA10 GLU 39 H 0.33 0.30 0.15 -0.55 8.60 8.84 1jeiA10 GLU 39 HA -0.02 0.08 0.47 -0.75 4.29 4.07 1jeiA10 GLU 39 HB2 0.08 0.03 0.06 -0.04 2.09 2.22 1jeiA10 GLU 39 HB3 0.23 0.01 0.12 -0.04 1.99 2.30 1jeiA10 GLU 39 HG2 0.15 0.05 0.16 -0.04 2.34 2.66 1jeiA10 GLU 39 HG3 0.08 0.05 -0.33 -0.04 2.34 2.09 1jeiA10 TYR 40 H 0.15 0.32 -0.42 -0.55 8.29 7.80 1jeiA10 TYR 40 HA -0.09 0.03 0.42 -0.75 4.56 4.17 1jeiA10 TYR 40 HB2 -0.07 0.02 -0.04 -0.04 3.06 2.93 1jeiA10 TYR 40 HB3 -0.16 -0.01 -0.06 -0.04 2.98 2.71 1jeiA10 TYR 40 HD2 -0.39 -0.02 -0.27 -0.04 7.15 6.43 1jeiA10 TYR 40 HE2 -0.60 0.02 -0.09 -0.04 6.85 6.14 1jeiA10 GLU 41 H 0.01 0.25 -0.40 -0.55 8.60 7.91 1jeiA10 GLU 41 HA -0.13 0.16 0.57 -0.75 4.29 4.13 1jeiA10 GLU 41 HB2 -0.04 0.10 0.07 -0.04 2.09 2.18 1jeiA10 GLU 41 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.85 1jeiA10 GLU 41 HG2 0.05 0.02 -0.06 -0.04 2.34 2.32 1jeiA10 GLU 41 HG3 0.13 0.02 -0.00 -0.04 2.34 2.45 1jeiA10 THR 42 H -0.14 0.08 -0.43 -0.55 8.28 7.24 1jeiA10 THR 42 HA -0.11 0.17 0.75 -0.75 4.39 4.45 1jeiA10 THR 42 HB -0.21 0.01 0.08 -0.04 4.32 4.17 1jeiA10 THR 42 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.17 1jeiA10 GLN 43 H -0.15 0.14 -0.41 -0.55 8.47 7.50 1jeiA10 GLN 43 HA -0.06 0.07 0.82 -0.75 4.36 4.44 1jeiA10 GLN 43 HB2 -0.15 0.10 0.26 -0.04 2.15 2.31 1jeiA10 GLN 43 HB3 -0.10 -0.09 0.02 -0.04 2.02 1.81 1jeiA10 GLN 43 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.28 1jeiA10 GLN 43 HG3 -0.01 -0.12 -0.09 -0.04 2.39 2.13 1jeiA10 GLN 43 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 1jeiA10 GLN 43 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 1jeiA10 ARG 44 H -0.27 0.40 0.17 -0.55 8.46 8.20 1jeiA10 ARG 44 HA -0.12 0.08 0.43 -0.75 4.34 3.98 1jeiA10 ARG 44 HB2 -0.14 -0.01 -0.11 -0.04 1.90 1.60 1jeiA10 ARG 44 HB3 -0.10 -0.13 0.04 -0.04 1.80 1.57 1jeiA10 ARG 44 HG2 -0.07 0.08 0.13 -0.04 1.67 1.77 1jeiA10 ARG 44 HG3 -0.08 -0.04 -0.69 -0.04 1.67 0.82 1jeiA10 ARG 44 HD2 -0.04 -0.02 -0.08 -0.04 3.22 3.03 1jeiA10 ARG 44 HD3 -0.06 -0.04 -0.06 -0.04 3.22 3.03 1jeiA10 ARG 45 H -0.11 0.02 -0.01 -0.55 8.46 7.81 1jeiA10 ARG 45 HA -0.18 0.12 0.47 -0.75 4.34 4.00 1jeiA10 ARG 45 HB2 -0.21 0.23 0.14 -0.04 1.90 2.01 1jeiA10 ARG 45 HB3 -0.10 -0.09 -0.24 -0.04 1.80 1.33 1jeiA10 ARG 45 HG2 -0.01 -0.05 -0.14 -0.04 1.67 1.43 1jeiA10 ARG 45 HG3 0.01 0.00 -0.16 -0.04 1.67 1.48 1jeiA10 ARG 45 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1jeiA10 ARG 45 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 1jeiA10 ARG 46 H -0.05 0.19 -0.01 -0.55 8.46 8.04 1jeiA10 ARG 46 HA -0.01 0.15 0.80 -0.75 4.34 4.52 1jeiA10 ARG 46 HB2 -0.00 -0.00 0.15 -0.04 1.90 2.00 1jeiA10 ARG 46 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 1jeiA10 ARG 46 HG2 0.01 0.34 -0.58 -0.04 1.67 1.40 1jeiA10 ARG 46 HG3 0.02 -0.03 -0.19 -0.04 1.67 1.43 1jeiA10 ARG 46 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 1jeiA10 ARG 46 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 1jeiA10 LEU 47 H -0.02 0.14 0.01 -0.55 8.37 7.96 1jeiA10 LEU 47 HA -0.02 0.21 0.82 -0.75 4.35 4.60 1jeiA10 LEU 47 HB2 -0.02 0.01 0.02 -0.04 1.64 1.61 1jeiA10 LEU 47 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 1jeiA10 LEU 47 HG -0.04 -0.19 -0.19 -0.04 1.64 1.18 1jeiA10 LEU 47 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 1jeiA10 LEU 47 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.85 1jeiA10 SER 48 H -0.01 -0.03 -0.12 -0.55 8.46 7.76 1jeiA10 SER 48 HA -0.00 0.10 0.27 -0.75 4.49 4.09 1jeiA10 SER 48 HB2 -0.01 0.05 -0.52 -0.04 3.95 3.44 1jeiA10 SER 48 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.92 1jeiA10 PRO 49 HA 0.00 0.08 0.45 -0.51 4.44 4.47 1jeiA10 PRO 49 HB2 0.01 0.09 -0.08 -0.04 2.28 2.26 1jeiA10 PRO 49 HB3 0.01 0.10 0.05 -0.04 2.02 2.14 1jeiA10 PRO 49 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1jeiA10 PRO 49 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1jeiA10 PRO 49 HD2 -0.00 0.15 0.05 -0.04 3.68 3.84 1jeiA10 PRO 49 HD3 -0.00 -0.02 -0.01 -0.04 3.65 3.58 1jeiA10 PRO 50 HA 0.00 0.11 0.43 -0.51 4.44 4.48 1jeiA10 PRO 50 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 1jeiA10 PRO 50 HB3 0.00 0.05 0.07 -0.04 2.02 2.09 1jeiA10 PRO 50 HG2 0.00 -0.10 0.10 -0.04 2.03 1.99 1jeiA10 PRO 50 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1jeiA10 PRO 50 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 1jeiA10 PRO 50 HD3 -0.00 0.53 0.43 -0.04 3.65 4.57 1jeiA10 SER 51 H 0.00 0.05 -0.09 -0.55 8.46 7.88 1jeiA10 SER 51 HA 0.00 0.25 0.87 -0.75 4.49 4.87 1jeiA10 SER 51 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1jeiA10 SER 51 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 1jeiA10 SER 52 H 0.01 -0.04 0.06 -0.55 8.46 7.94 1jeiA10 SER 52 HA 0.01 0.26 0.77 -0.75 4.49 4.77 1jeiA10 SER 52 HB2 0.01 -0.11 0.02 -0.04 3.95 3.83 1jeiA10 SER 52 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 1jeiA10 SER 53 H 0.01 0.02 0.08 -0.55 8.46 8.03 1jeiA10 SER 53 HA 0.02 0.17 0.24 -0.75 4.49 4.16 1jeiA10 SER 53 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1jeiA10 SER 53 HB3 0.02 0.08 0.08 -0.04 3.93 4.06