============================================================================= 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 -5.001 -0.011 7.228 -99.200 -91.000 TYR 18 0.840 -1.040 5.600 -1.187 -99.200 -91.000 HIS 22 0.900 1.421 -4.408 -6.330 -99.200 -91.000 TYR 33 0.840 1.715 -6.869 -0.875 -99.200 -91.000 PHE 38 1.000 -2.081 3.698 10.070 -99.200 -91.000 TYR 40 0.840 3.472 5.052 0.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeiA2 ASP 1 HA 0.07 0.00 0.22 -0.75 4.63 4.16 1jeiA2 ASP 1 HB2 0.13 0.00 0.06 -0.04 2.71 2.87 1jeiA2 ASP 1 HB3 0.13 0.02 -0.05 -0.04 2.70 2.76 1jeiA2 ASN 2 H 0.25 0.16 0.04 -0.55 8.53 8.44 1jeiA2 ASN 2 HA 0.10 -0.02 0.48 -0.75 4.76 4.57 1jeiA2 ASN 2 HB2 0.06 0.28 0.26 -0.04 2.88 3.43 1jeiA2 ASN 2 HB3 0.06 0.11 0.05 -0.04 2.79 2.97 1jeiA2 ASN 2 HD21 0.07 0.02 -0.11 -0.04 7.03 6.97 1jeiA2 ASN 2 HD22 0.06 0.04 -0.20 -0.04 7.74 7.60 1jeiA2 TYR 3 H 0.31 0.22 0.08 -0.55 8.29 8.35 1jeiA2 TYR 3 HA 0.06 0.15 0.35 -0.75 4.56 4.37 1jeiA2 TYR 3 HB2 0.04 -0.03 0.10 -0.04 3.06 3.14 1jeiA2 TYR 3 HB3 0.03 0.01 0.04 -0.04 2.98 3.02 1jeiA2 TYR 3 HD2 0.07 -0.12 0.00 -0.04 7.15 7.06 1jeiA2 TYR 3 HE2 0.16 0.04 0.03 -0.04 6.85 7.03 1jeiA2 ALA 4 H 0.12 -0.11 -0.70 -0.55 8.40 7.16 1jeiA2 ALA 4 HA 0.05 0.21 0.79 -0.75 4.34 4.64 1jeiA2 ALA 4 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.38 1jeiA2 ASP 5 H 0.05 -0.02 -0.06 -0.55 8.40 7.82 1jeiA2 ASP 5 HA 0.02 0.02 0.59 -0.75 4.63 4.51 1jeiA2 ASP 5 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 1jeiA2 ASP 5 HB3 0.03 0.07 0.25 -0.04 2.70 3.01 1jeiA2 LEU 6 H 0.01 0.19 0.07 -0.55 8.37 8.09 1jeiA2 LEU 6 HA -0.01 0.02 0.38 -0.75 4.35 3.99 1jeiA2 LEU 6 HB2 -0.03 -0.13 -0.01 -0.04 1.64 1.43 1jeiA2 LEU 6 HB3 -0.01 0.30 -0.08 -0.04 1.64 1.81 1jeiA2 LEU 6 HG -0.00 -0.02 -0.72 -0.04 1.64 0.85 1jeiA2 LEU 6 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.65 1jeiA2 LEU 6 HD23 -0.06 -0.05 -0.30 -0.04 0.89 0.44 1jeiA2 SER 7 H -0.00 0.10 0.12 -0.55 8.46 8.12 1jeiA2 SER 7 HA -0.00 0.11 0.35 -0.75 4.49 4.19 1jeiA2 SER 7 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 1jeiA2 SER 7 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 1jeiA2 ASP 8 H -0.01 0.15 0.16 -0.55 8.40 8.16 1jeiA2 ASP 8 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1jeiA2 ASP 8 HB2 -0.00 0.07 0.07 -0.04 2.71 2.81 1jeiA2 ASP 8 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 1jeiA2 THR 9 H -0.01 0.01 -0.40 -0.55 8.28 7.32 1jeiA2 THR 9 HA -0.03 0.05 0.35 -0.75 4.39 4.01 1jeiA2 THR 9 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 1jeiA2 THR 9 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.99 1jeiA2 GLU 10 H -0.03 0.15 -0.23 -0.55 8.60 7.95 1jeiA2 GLU 10 HA -0.05 0.03 0.34 -0.75 4.29 3.86 1jeiA2 GLU 10 HB2 -0.03 0.15 0.05 -0.04 2.09 2.22 1jeiA2 GLU 10 HB3 -0.03 0.07 -0.03 -0.04 1.99 1.96 1jeiA2 GLU 10 HG2 -0.01 -0.17 -0.03 -0.04 2.34 2.09 1jeiA2 GLU 10 HG3 -0.01 0.13 0.03 -0.04 2.34 2.45 1jeiA2 LEU 11 H -0.04 0.56 -0.26 -0.55 8.37 8.09 1jeiA2 LEU 11 HA -0.06 0.06 0.30 -0.75 4.35 3.90 1jeiA2 LEU 11 HB2 -0.02 0.04 0.01 -0.04 1.64 1.63 1jeiA2 LEU 11 HB3 -0.02 0.01 0.08 -0.04 1.64 1.66 1jeiA2 LEU 11 HG -0.01 0.00 -0.04 -0.04 1.64 1.55 1jeiA2 LEU 11 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.91 1jeiA2 LEU 11 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 1jeiA2 THR 12 H -0.07 0.69 -0.25 -0.55 8.28 8.10 1jeiA2 THR 12 HA -0.27 0.03 0.48 -0.75 4.39 3.87 1jeiA2 THR 12 HB -0.08 0.07 0.05 -0.04 4.32 4.32 1jeiA2 THR 12 HG23 -0.12 -0.01 0.02 -0.04 1.22 1.06 1jeiA2 THR 13 H -0.09 0.37 -0.21 -0.55 8.28 7.80 1jeiA2 THR 13 HA -0.11 0.04 0.54 -0.75 4.39 4.11 1jeiA2 THR 13 HB -0.07 0.01 0.06 -0.04 4.32 4.28 1jeiA2 THR 13 HG23 -0.07 -0.02 0.05 -0.04 1.22 1.14 1jeiA2 LEU 14 H -0.12 0.23 -0.78 -0.55 8.37 7.14 1jeiA2 LEU 14 HA -0.08 0.12 0.86 -0.75 4.35 4.51 1jeiA2 LEU 14 HB2 -0.08 0.09 0.05 -0.04 1.64 1.66 1jeiA2 LEU 14 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1jeiA2 LEU 14 HG -0.06 0.10 -0.31 -0.04 1.64 1.32 1jeiA2 LEU 14 HD13 -0.07 -0.04 -0.21 -0.04 0.93 0.57 1jeiA2 LEU 14 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1jeiA2 LEU 15 H -0.20 0.14 0.10 -0.55 8.37 7.86 1jeiA2 LEU 15 HA -0.24 0.15 0.85 -0.75 4.35 4.36 1jeiA2 LEU 15 HB2 -0.34 0.27 0.11 -0.04 1.64 1.63 1jeiA2 LEU 15 HB3 -0.86 -0.04 0.05 -0.04 1.64 0.76 1jeiA2 LEU 15 HG -0.27 -0.11 -0.06 -0.04 1.64 1.17 1jeiA2 LEU 15 HD13 -0.87 0.01 0.01 -0.04 0.93 0.04 1jeiA2 LEU 15 HD23 -0.08 0.10 -0.35 -0.04 0.89 0.52 1jeiA2 ARG 16 H -0.21 0.03 0.02 -0.55 8.46 7.75 1jeiA2 ARG 16 HA -0.03 0.18 0.86 -0.75 4.34 4.60 1jeiA2 ARG 16 HB2 -0.22 -0.09 0.09 -0.04 1.90 1.64 1jeiA2 ARG 16 HB3 -0.11 0.04 0.05 -0.04 1.80 1.74 1jeiA2 ARG 16 HG2 0.04 0.01 0.16 -0.04 1.67 1.84 1jeiA2 ARG 16 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 1jeiA2 ARG 16 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.06 1jeiA2 ARG 16 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1jeiA2 ARG 17 H -0.17 -0.03 -0.21 -0.55 8.46 7.50 1jeiA2 ARG 17 HA -0.15 0.14 0.61 -0.75 4.34 4.19 1jeiA2 ARG 17 HB2 -0.26 -0.06 0.13 -0.04 1.90 1.67 1jeiA2 ARG 17 HB3 -0.20 0.13 0.15 -0.04 1.80 1.84 1jeiA2 ARG 17 HG2 -0.38 0.29 0.23 -0.04 1.67 1.77 1jeiA2 ARG 17 HG3 -0.67 -0.13 -0.14 -0.04 1.67 0.69 1jeiA2 ARG 17 HD2 -1.52 -0.02 -0.08 -0.04 3.22 1.56 1jeiA2 ARG 17 HD3 -0.91 -0.02 -0.28 -0.04 3.22 1.97 1jeiA2 TYR 18 H -0.13 -0.08 -0.29 -0.55 8.29 7.24 1jeiA2 TYR 18 HA -0.03 0.20 0.74 -0.75 4.56 4.71 1jeiA2 TYR 18 HB2 -0.43 0.01 0.01 -0.04 3.06 2.61 1jeiA2 TYR 18 HB3 -0.79 0.05 -0.06 -0.04 2.98 2.14 1jeiA2 TYR 18 HD2 0.01 0.09 0.02 -0.04 7.15 7.22 1jeiA2 TYR 18 HE2 0.06 -0.02 -0.02 -0.04 6.85 6.83 1jeiA2 ASN 19 H -0.04 -0.17 -0.37 -0.55 8.53 7.40 1jeiA2 ASN 19 HA 0.03 0.07 0.19 -0.75 4.76 4.29 1jeiA2 ASN 19 HB2 0.03 -0.08 0.11 -0.04 2.88 2.89 1jeiA2 ASN 19 HB3 0.04 0.05 -0.34 -0.04 2.79 2.50 1jeiA2 ASN 19 HD21 0.08 -0.04 0.06 -0.04 7.03 7.08 1jeiA2 ASN 19 HD22 0.05 -0.08 0.07 -0.04 7.74 7.74 1jeiA2 ILE 20 H -0.08 -0.10 -0.05 -0.55 8.25 7.48 1jeiA2 ILE 20 HA -0.05 0.10 0.43 -0.75 4.18 3.91 1jeiA2 ILE 20 HB -0.17 -0.07 0.18 -0.04 1.89 1.79 1jeiA2 ILE 20 HG12 -0.21 0.08 0.13 -0.04 1.49 1.45 1jeiA2 ILE 20 HG13 -0.41 -0.13 0.01 -0.04 1.21 0.64 1jeiA2 ILE 20 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.69 1jeiA2 ILE 20 HD13 -0.15 0.07 0.21 -0.04 0.88 0.97 1jeiA2 PRO 21 HA -0.06 0.08 0.42 -0.51 4.44 4.37 1jeiA2 PRO 21 HB2 0.02 -0.04 0.17 -0.04 2.28 2.38 1jeiA2 PRO 21 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1jeiA2 PRO 21 HG2 0.05 -0.02 0.15 -0.04 2.03 2.18 1jeiA2 PRO 21 HG3 0.04 0.02 0.12 -0.04 2.03 2.18 1jeiA2 PRO 21 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 1jeiA2 PRO 21 HD3 0.03 0.21 0.24 -0.04 3.65 4.09 1jeiA2 HIS 22 H -0.27 0.41 0.42 -0.55 8.41 8.43 1jeiA2 HIS 22 HA -0.12 0.07 0.84 -0.75 4.63 4.67 1jeiA2 HIS 22 HB2 -0.96 -0.12 -0.06 -0.04 3.26 2.08 1jeiA2 HIS 22 HB3 -0.81 0.04 -0.10 -0.04 3.20 2.28 1jeiA2 HIS 22 HD2 -0.07 0.11 -0.25 -0.04 6.97 6.72 1jeiA2 HIS 22 HE1 -0.09 -0.08 0.11 -0.04 7.75 7.65 1jeiA2 GLY 23 H 0.27 0.08 -0.03 -0.55 8.43 8.21 1jeiA2 GLY 23 HA2 -0.11 0.22 0.89 -0.51 4.01 4.51 1jeiA2 GLY 23 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 1jeiA2 PRO 24 HA 0.09 0.12 0.50 -0.51 4.44 4.64 1jeiA2 PRO 24 HB2 0.05 -0.05 -0.05 -0.04 2.28 2.19 1jeiA2 PRO 24 HB3 0.04 0.07 0.06 -0.04 2.02 2.16 1jeiA2 PRO 24 HG2 0.05 -0.04 0.14 -0.04 2.03 2.14 1jeiA2 PRO 24 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1jeiA2 PRO 24 HD2 0.10 0.07 0.22 -0.04 3.68 4.04 1jeiA2 PRO 24 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 1jeiA2 VAL 25 H 0.10 0.20 0.08 -0.55 8.24 8.07 1jeiA2 VAL 25 HA 0.20 0.13 0.53 -0.75 4.13 4.24 1jeiA2 VAL 25 HB 0.06 -0.04 0.20 -0.04 2.12 2.30 1jeiA2 VAL 25 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1jeiA2 VAL 25 HG23 0.09 0.04 -0.06 -0.04 0.95 0.98 1jeiA2 VAL 26 H 0.04 0.44 -0.04 -0.55 8.24 8.13 1jeiA2 VAL 26 HA 0.02 0.19 0.59 -0.75 4.13 4.17 1jeiA2 VAL 26 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1jeiA2 VAL 26 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1jeiA2 VAL 26 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1jeiA2 GLY 27 H -0.00 0.20 0.08 -0.55 8.43 8.16 1jeiA2 GLY 27 HA2 -0.01 0.14 0.55 -0.51 4.01 4.18 1jeiA2 GLY 27 HA3 -0.01 0.07 0.40 -0.51 4.01 3.96 1jeiA2 SER 28 H -0.04 0.27 -0.75 -0.55 8.46 7.39 1jeiA2 SER 28 HA -0.03 0.24 0.80 -0.75 4.49 4.74 1jeiA2 SER 28 HB2 -0.04 0.05 -0.01 -0.04 3.95 3.91 1jeiA2 SER 28 HB3 -0.03 0.10 0.03 -0.04 3.93 3.99 1jeiA2 THR 29 H -0.09 0.14 0.06 -0.55 8.28 7.85 1jeiA2 THR 29 HA -0.17 0.14 0.59 -0.75 4.39 4.20 1jeiA2 THR 29 HB -0.52 0.06 0.17 -0.04 4.32 3.99 1jeiA2 THR 29 HG23 -0.10 0.01 0.03 -0.04 1.22 1.12 1jeiA2 ARG 30 H -0.11 0.00 -0.83 -0.55 8.46 6.97 1jeiA2 ARG 30 HA -0.08 0.11 0.34 -0.75 4.34 3.96 1jeiA2 ARG 30 HB2 -0.05 -0.05 -0.01 -0.04 1.90 1.76 1jeiA2 ARG 30 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 1jeiA2 ARG 30 HG2 -0.01 0.12 -0.01 -0.04 1.67 1.72 1jeiA2 ARG 30 HG3 -0.01 -0.10 0.02 -0.04 1.67 1.54 1jeiA2 ARG 30 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1jeiA2 ARG 30 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 1jeiA2 ARG 31 H -0.07 0.19 -0.12 -0.55 8.46 7.91 1jeiA2 ARG 31 HA -0.01 0.10 0.34 -0.75 4.34 4.02 1jeiA2 ARG 31 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 1jeiA2 ARG 31 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 1jeiA2 ARG 31 HG2 0.01 -0.00 -0.51 -0.04 1.67 1.12 1jeiA2 ARG 31 HG3 0.02 0.05 -0.11 -0.04 1.67 1.59 1jeiA2 ARG 31 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 1jeiA2 ARG 31 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.09 1jeiA2 LEU 32 H -0.11 0.10 -0.28 -0.55 8.37 7.53 1jeiA2 LEU 32 HA -0.00 0.01 0.27 -0.75 4.35 3.87 1jeiA2 LEU 32 HB2 -0.14 -0.07 0.10 -0.04 1.64 1.48 1jeiA2 LEU 32 HB3 -0.38 0.19 0.00 -0.04 1.64 1.41 1jeiA2 LEU 32 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 1jeiA2 LEU 32 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 1jeiA2 LEU 32 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1jeiA2 TYR 33 H -0.09 0.30 -0.95 -0.55 8.29 7.00 1jeiA2 TYR 33 HA -0.01 0.14 0.72 -0.75 4.56 4.67 1jeiA2 TYR 33 HB2 -0.03 0.13 0.14 -0.04 3.06 3.26 1jeiA2 TYR 33 HB3 -0.05 0.01 -0.01 -0.04 2.98 2.88 1jeiA2 TYR 33 HD2 0.01 0.01 -0.21 -0.04 7.15 6.92 1jeiA2 TYR 33 HE2 0.06 0.04 -0.13 -0.04 6.85 6.78 1jeiA2 GLU 34 H 0.04 0.37 0.19 -0.55 8.60 8.65 1jeiA2 GLU 34 HA -0.17 0.10 0.43 -0.75 4.29 3.90 1jeiA2 GLU 34 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 1jeiA2 GLU 34 HB3 -0.14 -0.00 0.14 -0.04 1.99 1.95 1jeiA2 GLU 34 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 1jeiA2 GLU 34 HG3 -0.05 0.01 -0.03 -0.04 2.34 2.23 1jeiA2 LYS 35 H 0.08 0.13 -1.00 -0.55 8.42 7.07 1jeiA2 LYS 35 HA 0.20 0.13 0.83 -0.75 4.32 4.73 1jeiA2 LYS 35 HB2 0.08 -0.04 -0.06 -0.04 1.87 1.80 1jeiA2 LYS 35 HB3 0.06 0.22 -0.28 -0.04 1.79 1.74 1jeiA2 LYS 35 HG2 0.04 -0.08 -0.12 -0.04 1.46 1.27 1jeiA2 LYS 35 HG3 0.08 0.22 -0.08 -0.04 1.46 1.64 1jeiA2 LYS 35 HD2 0.06 -0.01 -0.11 -0.04 1.69 1.59 1jeiA2 LYS 35 HD3 0.10 -0.00 -0.75 -0.04 1.68 0.99 1jeiA2 LYS 35 HE2 0.13 -0.02 0.21 -0.04 2.99 3.27 1jeiA2 LYS 35 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 1jeiA2 LYS 36 H 0.12 0.26 -0.19 -0.55 8.42 8.07 1jeiA2 LYS 36 HA 0.12 0.00 0.62 -0.75 4.32 4.31 1jeiA2 LYS 36 HB2 0.18 0.14 0.34 -0.04 1.87 2.49 1jeiA2 LYS 36 HB3 0.10 -0.03 0.31 -0.04 1.79 2.12 1jeiA2 LYS 36 HG2 0.11 -0.09 0.09 -0.04 1.46 1.53 1jeiA2 LYS 36 HG3 0.16 -0.02 0.10 -0.04 1.46 1.66 1jeiA2 LYS 36 HD2 0.10 0.02 0.09 -0.04 1.69 1.86 1jeiA2 LYS 36 HD3 0.10 -0.05 0.04 -0.04 1.68 1.73 1jeiA2 LYS 36 HE2 0.07 -0.01 0.03 -0.04 2.99 3.04 1jeiA2 LYS 36 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 1jeiA2 ILE 37 H 0.17 0.12 -1.26 -0.55 8.25 6.73 1jeiA2 ILE 37 HA -0.00 0.20 0.67 -0.75 4.18 4.29 1jeiA2 ILE 37 HB 0.01 0.29 -0.31 -0.04 1.89 1.83 1jeiA2 ILE 37 HG12 0.01 0.02 0.17 -0.04 1.49 1.65 1jeiA2 ILE 37 HG13 -0.01 0.02 0.01 -0.04 1.21 1.20 1jeiA2 ILE 37 HG23 -0.09 -0.08 -0.33 -0.04 0.93 0.39 1jeiA2 ILE 37 HD13 0.09 -0.03 0.02 -0.04 0.88 0.92 1jeiA2 PHE 38 H 0.30 0.14 0.02 -0.55 8.34 8.25 1jeiA2 PHE 38 HA 0.21 0.24 0.85 -0.75 4.62 5.17 1jeiA2 PHE 38 HB2 0.32 0.09 0.06 -0.04 3.15 3.58 1jeiA2 PHE 38 HB3 0.11 -0.04 0.17 -0.04 3.06 3.26 1jeiA2 PHE 38 HD2 -0.15 0.01 -0.09 -0.04 7.28 7.01 1jeiA2 PHE 38 HE2 -0.15 0.01 -0.01 -0.04 7.38 7.19 1jeiA2 PHE 38 HZ -0.08 0.00 0.00 -0.04 7.32 7.21 1jeiA2 GLU 39 H 0.28 0.21 0.15 -0.55 8.60 8.68 1jeiA2 GLU 39 HA 0.07 0.05 0.34 -0.75 4.29 4.00 1jeiA2 GLU 39 HB2 0.11 0.04 0.01 -0.04 2.09 2.20 1jeiA2 GLU 39 HB3 0.06 0.07 -0.00 -0.04 1.99 2.08 1jeiA2 GLU 39 HG2 0.16 0.03 0.10 -0.04 2.34 2.59 1jeiA2 GLU 39 HG3 0.10 0.04 0.02 -0.04 2.34 2.45 1jeiA2 TYR 40 H 0.15 -0.04 -0.54 -0.55 8.29 7.32 1jeiA2 TYR 40 HA -0.08 0.10 0.16 -0.75 4.56 3.97 1jeiA2 TYR 40 HB2 -0.09 -0.00 -0.14 -0.04 3.06 2.79 1jeiA2 TYR 40 HB3 -0.25 0.01 -0.28 -0.04 2.98 2.42 1jeiA2 TYR 40 HD2 -0.49 -0.07 -0.13 -0.04 7.15 6.42 1jeiA2 TYR 40 HE2 -0.19 -0.07 -0.03 -0.04 6.85 6.52 1jeiA2 GLU 41 H -0.10 0.15 -1.06 -0.55 8.60 7.05 1jeiA2 GLU 41 HA -0.21 0.27 0.81 -0.75 4.29 4.40 1jeiA2 GLU 41 HB2 -0.15 0.03 0.01 -0.04 2.09 1.94 1jeiA2 GLU 41 HB3 -0.12 -0.04 -0.06 -0.04 1.99 1.73 1jeiA2 GLU 41 HG2 -0.19 0.14 -0.20 -0.04 2.34 2.04 1jeiA2 GLU 41 HG3 -0.14 0.00 -0.12 -0.04 2.34 2.05 1jeiA2 THR 42 H -0.24 0.35 0.12 -0.55 8.28 7.95 1jeiA2 THR 42 HA -0.12 0.05 0.42 -0.75 4.39 3.99 1jeiA2 THR 42 HB -0.17 -0.01 0.01 -0.04 4.32 4.11 1jeiA2 THR 42 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.24 1jeiA2 GLN 43 H -0.10 0.33 -0.90 -0.55 8.47 7.25 1jeiA2 GLN 43 HA -0.04 0.11 0.79 -0.75 4.36 4.47 1jeiA2 GLN 43 HB2 -0.03 0.18 0.07 -0.04 2.15 2.33 1jeiA2 GLN 43 HB3 -0.02 -0.05 0.09 -0.04 2.02 1.99 1jeiA2 GLN 43 HG2 0.02 -0.09 -0.49 -0.04 2.40 1.79 1jeiA2 GLN 43 HG3 0.05 -0.13 -0.03 -0.04 2.39 2.25 1jeiA2 GLN 43 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1jeiA2 GLN 43 HE22 0.07 -0.05 -0.07 -0.04 7.69 7.61 1jeiA2 ARG 44 H -0.08 0.24 -0.30 -0.55 8.46 7.77 1jeiA2 ARG 44 HA -0.08 -0.05 0.26 -0.75 4.34 3.71 1jeiA2 ARG 44 HB2 -0.14 0.20 0.43 -0.04 1.90 2.36 1jeiA2 ARG 44 HB3 -0.10 -0.14 0.12 -0.04 1.80 1.64 1jeiA2 ARG 44 HG2 -0.06 -0.20 -0.90 -0.04 1.67 0.47 1jeiA2 ARG 44 HG3 -0.06 0.05 -0.15 -0.04 1.67 1.46 1jeiA2 ARG 44 HD2 -0.04 -0.02 -0.08 -0.04 3.22 3.05 1jeiA2 ARG 44 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1jeiA2 ARG 45 H -0.24 0.05 -0.09 -0.55 8.46 7.63 1jeiA2 ARG 45 HA -0.40 0.33 0.72 -0.75 4.34 4.24 1jeiA2 ARG 45 HB2 -0.12 0.16 -0.03 -0.04 1.90 1.87 1jeiA2 ARG 45 HB3 -0.15 -0.28 0.06 -0.04 1.80 1.39 1jeiA2 ARG 45 HG2 -0.17 0.04 -0.21 -0.04 1.67 1.29 1jeiA2 ARG 45 HG3 -0.07 0.06 0.03 -0.04 1.67 1.65 1jeiA2 ARG 45 HD2 -0.01 -0.12 0.02 -0.04 3.22 3.07 1jeiA2 ARG 45 HD3 0.06 0.03 -0.01 -0.04 3.22 3.27 1jeiA2 ARG 46 H -0.22 -0.07 0.16 -0.55 8.46 7.78 1jeiA2 ARG 46 HA -0.50 0.32 0.96 -0.75 4.34 4.37 1jeiA2 ARG 46 HB2 0.10 0.07 0.04 -0.04 1.90 2.06 1jeiA2 ARG 46 HB3 0.12 0.13 -0.04 -0.04 1.80 1.96 1jeiA2 ARG 46 HG2 -0.05 -0.05 0.15 -0.04 1.67 1.69 1jeiA2 ARG 46 HG3 -0.01 -0.20 0.06 -0.04 1.67 1.47 1jeiA2 ARG 46 HD2 0.10 0.08 -0.01 -0.04 3.22 3.34 1jeiA2 ARG 46 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1jeiA2 LEU 47 H -0.08 0.02 0.16 -0.55 8.37 7.93 1jeiA2 LEU 47 HA -0.03 -0.02 0.34 -0.75 4.35 3.88 1jeiA2 LEU 47 HB2 -0.06 0.29 -0.16 -0.04 1.64 1.68 1jeiA2 LEU 47 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.76 1jeiA2 LEU 47 HG -0.10 -0.21 -0.11 -0.04 1.64 1.18 1jeiA2 LEU 47 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 1jeiA2 LEU 47 HD23 -0.04 0.00 0.04 -0.04 0.89 0.85 1jeiA2 SER 48 H 0.00 -0.07 -0.64 -0.55 8.46 7.20 1jeiA2 SER 48 HA 0.02 0.23 0.86 -0.75 4.49 4.84 1jeiA2 SER 48 HB2 0.05 -0.03 0.10 -0.04 3.95 4.02 1jeiA2 SER 48 HB3 0.04 0.08 -0.05 -0.04 3.93 3.96 1jeiA2 PRO 49 HA 0.02 0.11 0.48 -0.51 4.44 4.54 1jeiA2 PRO 49 HB2 0.01 -0.21 0.03 -0.04 2.28 2.07 1jeiA2 PRO 49 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1jeiA2 PRO 49 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1jeiA2 PRO 49 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 1jeiA2 PRO 49 HD2 0.01 0.22 -0.00 -0.04 3.68 3.86 1jeiA2 PRO 49 HD3 0.00 -0.04 -0.68 -0.04 3.65 2.89 1jeiA2 PRO 50 HA 0.01 0.14 0.46 -0.51 4.44 4.54 1jeiA2 PRO 50 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 1jeiA2 PRO 50 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 1jeiA2 PRO 50 HG2 0.02 -0.09 0.14 -0.04 2.03 2.05 1jeiA2 PRO 50 HG3 0.02 0.14 0.12 -0.04 2.03 2.27 1jeiA2 PRO 50 HD2 0.02 -0.00 0.22 -0.04 3.68 3.87 1jeiA2 PRO 50 HD3 0.03 0.59 0.45 -0.04 3.65 4.67 1jeiA2 SER 51 H 0.01 0.16 0.01 -0.55 8.46 8.10 1jeiA2 SER 51 HA 0.01 0.26 0.81 -0.75 4.49 4.81 1jeiA2 SER 51 HB2 0.00 0.02 0.21 -0.04 3.95 4.14 1jeiA2 SER 51 HB3 0.01 0.03 0.00 -0.04 3.93 3.92 1jeiA2 SER 52 H 0.01 0.04 -0.43 -0.55 8.46 7.53 1jeiA2 SER 52 HA 0.01 0.23 0.90 -0.75 4.49 4.87 1jeiA2 SER 52 HB2 0.01 -0.08 -0.05 -0.04 3.95 3.79 1jeiA2 SER 52 HB3 0.01 -0.01 -0.05 -0.04 3.93 3.83 1jeiA2 SER 53 H 0.01 -0.04 -0.10 -0.55 8.46 7.78 1jeiA2 SER 53 HA 0.00 0.09 0.19 -0.75 4.49 4.03 1jeiA2 SER 53 HB2 0.00 0.07 0.06 -0.04 3.95 4.04 1jeiA2 SER 53 HB3 0.00 0.03 0.05 -0.04 3.93 3.97