============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 21 1.000 -1.696 11.927 -7.116 -99.200 -91.000 PHE 33 1.000 8.751 3.297 -3.040 -99.200 -91.000 PHE 36 1.000 4.060 6.370 -1.949 -99.200 -91.000 HIS 44 0.900 6.978 -9.537 -0.314 -99.200 -91.000 PHE 54 1.000 13.623 -0.554 -2.708 -99.200 -91.000 PHE 73 1.000 2.203 -4.056 -13.913 -99.200 -91.000 PHE 77 1.000 9.224 -2.824 -15.509 -99.200 -91.000 TYR 81 0.840 12.473 -3.219 -12.291 -99.200 -91.000 TYR 83 0.840 11.983 8.034 -13.937 -99.200 -91.000 TYR 87 0.840 14.085 8.768 -9.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jr5A20 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.88 1jr5A20 MET 1 HB2 -0.03 0.02 -0.06 -0.04 2.15 2.04 1jr5A20 MET 1 HB3 -0.00 -0.16 0.09 -0.04 2.03 1.92 1jr5A20 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.63 1jr5A20 MET 1 HG3 -0.00 0.05 0.03 -0.04 2.56 2.59 1jr5A20 MET 1 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 1jr5A20 ASN 2 H -0.02 -0.02 0.12 -0.55 8.53 8.07 1jr5A20 ASN 2 HA -0.09 0.18 0.51 -0.75 4.76 4.61 1jr5A20 ASN 2 HB2 -0.02 -0.04 -0.12 -0.04 2.88 2.66 1jr5A20 ASN 2 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 1jr5A20 ASN 2 HD21 -0.04 -0.07 0.12 -0.04 7.03 7.00 1jr5A20 ASN 2 HD22 -0.04 -0.01 0.07 -0.04 7.74 7.73 1jr5A20 LYS 3 H 0.00 0.15 0.20 -0.55 8.42 8.21 1jr5A20 LYS 3 HA 0.08 0.26 0.80 -0.75 4.32 4.71 1jr5A20 LYS 3 HB2 0.01 0.02 -0.09 -0.04 1.87 1.77 1jr5A20 LYS 3 HB3 0.03 -0.18 -0.01 -0.04 1.79 1.59 1jr5A20 LYS 3 HG2 0.03 -0.06 0.19 -0.04 1.46 1.59 1jr5A20 LYS 3 HG3 0.02 0.19 0.05 -0.04 1.46 1.68 1jr5A20 LYS 3 HD2 0.00 0.08 0.03 -0.04 1.69 1.76 1jr5A20 LYS 3 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 1jr5A20 LYS 3 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 1jr5A20 LYS 3 HE3 0.01 -0.11 0.11 -0.04 2.99 2.96 1jr5A20 ASN 4 H 0.12 0.28 0.18 -0.55 8.53 8.56 1jr5A20 ASN 4 HA 0.13 0.12 0.44 -0.75 4.76 4.70 1jr5A20 ASN 4 HB2 0.03 -0.05 0.11 -0.04 2.88 2.93 1jr5A20 ASN 4 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.75 1jr5A20 ASN 4 HD21 0.07 0.11 0.01 -0.04 7.03 7.19 1jr5A20 ASN 4 HD22 0.09 -0.16 0.15 -0.04 7.74 7.78 1jr5A20 ILE 5 H 0.03 0.11 -0.12 -0.55 8.25 7.71 1jr5A20 ILE 5 HA -0.05 0.07 0.30 -0.75 4.18 3.74 1jr5A20 ILE 5 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 1jr5A20 ILE 5 HG12 -0.13 0.05 -0.06 -0.04 1.49 1.31 1jr5A20 ILE 5 HG13 -0.18 -0.04 0.13 -0.04 1.21 1.08 1jr5A20 ILE 5 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1jr5A20 ILE 5 HD13 -0.13 -0.03 0.09 -0.04 0.88 0.77 1jr5A20 ASP 6 H 0.05 0.22 -0.70 -0.55 8.40 7.42 1jr5A20 ASP 6 HA 0.02 0.12 0.52 -0.75 4.63 4.53 1jr5A20 ASP 6 HB2 0.07 0.14 0.22 -0.04 2.71 3.11 1jr5A20 ASP 6 HB3 0.04 0.08 0.04 -0.04 2.70 2.83 1jr5A20 THR 7 H 0.16 0.25 0.13 -0.55 8.28 8.27 1jr5A20 THR 7 HA 0.09 0.09 0.43 -0.75 4.39 4.25 1jr5A20 THR 7 HB 0.07 -0.00 -0.01 -0.04 4.32 4.34 1jr5A20 THR 7 HG23 0.09 -0.03 -0.24 -0.04 1.22 1.00 1jr5A20 VAL 8 H 0.06 0.43 -0.63 -0.55 8.24 7.55 1jr5A20 VAL 8 HA 0.12 0.07 0.52 -0.75 4.13 4.09 1jr5A20 VAL 8 HB 0.01 -0.02 -0.00 -0.04 2.12 2.07 1jr5A20 VAL 8 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 1jr5A20 VAL 8 HG23 0.08 -0.07 -0.28 -0.04 0.95 0.65 1jr5A20 ARG 9 H -0.03 0.59 0.01 -0.55 8.46 8.48 1jr5A20 ARG 9 HA -0.10 -0.03 0.35 -0.75 4.34 3.80 1jr5A20 ARG 9 HB2 -0.37 -0.03 0.22 -0.04 1.90 1.68 1jr5A20 ARG 9 HB3 -0.04 0.16 0.35 -0.04 1.80 2.23 1jr5A20 ARG 9 HG2 0.32 -0.06 -0.01 -0.04 1.67 1.88 1jr5A20 ARG 9 HG3 0.11 -0.01 0.04 -0.04 1.67 1.76 1jr5A20 ARG 9 HD2 0.18 -0.02 -0.03 -0.04 3.22 3.30 1jr5A20 ARG 9 HD3 0.08 0.09 0.02 -0.04 3.22 3.37 1jr5A20 GLU 10 H 0.08 0.42 -0.53 -0.55 8.60 8.02 1jr5A20 GLU 10 HA 0.13 0.06 0.54 -0.75 4.29 4.26 1jr5A20 GLU 10 HB2 0.07 -0.01 0.05 -0.04 2.09 2.16 1jr5A20 GLU 10 HB3 0.08 0.14 0.08 -0.04 1.99 2.24 1jr5A20 GLU 10 HG2 0.08 0.11 0.13 -0.04 2.34 2.62 1jr5A20 GLU 10 HG3 0.06 -0.04 -0.14 -0.04 2.34 2.18 1jr5A20 ILE 11 H 0.13 0.47 -0.17 -0.55 8.25 8.14 1jr5A20 ILE 11 HA 0.38 -0.06 0.34 -0.75 4.18 4.08 1jr5A20 ILE 11 HB 0.18 0.15 0.38 -0.04 1.89 2.56 1jr5A20 ILE 11 HG12 0.08 -0.05 0.04 -0.04 1.49 1.51 1jr5A20 ILE 11 HG13 0.08 0.04 0.10 -0.04 1.21 1.38 1jr5A20 ILE 11 HG23 0.20 -0.03 -0.14 -0.04 0.93 0.92 1jr5A20 ILE 11 HD13 0.10 -0.04 -0.06 -0.04 0.88 0.84 1jr5A20 ILE 12 H 0.16 0.77 -0.21 -0.55 8.25 8.43 1jr5A20 ILE 12 HA 0.03 0.04 0.30 -0.75 4.18 3.79 1jr5A20 ILE 12 HB 0.17 -0.01 -0.11 -0.04 1.89 1.90 1jr5A20 ILE 12 HG12 0.16 0.00 -0.23 -0.04 1.49 1.37 1jr5A20 ILE 12 HG13 0.16 0.18 0.04 -0.04 1.21 1.54 1jr5A20 ILE 12 HG23 0.17 -0.00 -0.29 -0.04 0.93 0.76 1jr5A20 ILE 12 HD13 0.21 -0.02 -0.01 -0.04 0.88 1.01 1jr5A20 THR 13 H 0.18 0.48 -0.08 -0.55 8.28 8.31 1jr5A20 THR 13 HA 0.11 -0.02 0.36 -0.75 4.39 4.08 1jr5A20 THR 13 HB 0.16 0.06 0.28 -0.04 4.32 4.77 1jr5A20 THR 13 HG23 0.08 -0.03 -0.06 -0.04 1.22 1.17 1jr5A20 VAL 14 H 0.20 0.75 0.01 -0.55 8.24 8.65 1jr5A20 VAL 14 HA 0.28 -0.01 0.36 -0.75 4.13 4.00 1jr5A20 VAL 14 HB 0.36 -0.03 -0.03 -0.04 2.12 2.37 1jr5A20 VAL 14 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.97 1jr5A20 VAL 14 HG23 0.39 0.03 -0.04 -0.04 0.95 1.29 1jr5A20 ALA 15 H 0.48 0.60 -0.02 -0.55 8.40 8.91 1jr5A20 ALA 15 HA -0.23 -0.06 0.35 -0.75 4.34 3.64 1jr5A20 ALA 15 HB3 -0.45 0.08 0.10 -0.04 1.41 1.11 1jr5A20 SER 16 H 0.04 0.56 -0.50 -0.55 8.46 8.01 1jr5A20 SER 16 HA -0.07 -0.03 0.53 -0.75 4.49 4.16 1jr5A20 SER 16 HB2 -0.07 -0.11 0.07 -0.04 3.95 3.79 1jr5A20 SER 16 HB3 -0.00 0.24 0.14 -0.04 3.93 4.26 1jr5A20 ILE 17 H 0.04 0.67 0.09 -0.55 8.25 8.50 1jr5A20 ILE 17 HA -0.25 -0.01 0.39 -0.75 4.18 3.56 1jr5A20 ILE 17 HB 0.20 0.10 0.15 -0.04 1.89 2.30 1jr5A20 ILE 17 HG12 0.00 -0.06 -0.00 -0.04 1.49 1.39 1jr5A20 ILE 17 HG13 0.11 0.22 -0.04 -0.04 1.21 1.46 1jr5A20 ILE 17 HG23 -0.07 -0.03 -0.02 -0.04 0.93 0.78 1jr5A20 ILE 17 HD13 0.14 -0.03 -0.04 -0.04 0.88 0.92 1jr5A20 LEU 18 H -0.06 0.55 -0.27 -0.55 8.37 8.04 1jr5A20 LEU 18 HA 0.06 0.05 0.32 -0.75 4.35 4.03 1jr5A20 LEU 18 HB2 -0.37 0.22 0.15 -0.04 1.64 1.61 1jr5A20 LEU 18 HB3 -0.23 -0.03 -0.12 -0.04 1.64 1.21 1jr5A20 LEU 18 HG -0.70 0.02 -0.04 -0.04 1.64 0.88 1jr5A20 LEU 18 HD13 -1.46 -0.02 -0.11 -0.04 0.93 -0.69 1jr5A20 LEU 18 HD23 -0.11 -0.00 0.01 -0.04 0.89 0.75 1jr5A20 ILE 19 H -0.11 0.59 -0.19 -0.55 8.25 7.99 1jr5A20 ILE 19 HA -0.06 -0.19 0.24 -0.75 4.18 3.42 1jr5A20 ILE 19 HB -0.07 0.17 0.21 -0.04 1.89 2.16 1jr5A20 ILE 19 HG12 0.04 0.00 0.03 -0.04 1.49 1.53 1jr5A20 ILE 19 HG13 -0.04 -0.19 0.03 -0.04 1.21 0.98 1jr5A20 ILE 19 HG23 -0.09 0.05 -0.08 -0.04 0.93 0.77 1jr5A20 ILE 19 HD13 0.16 0.03 -0.04 -0.04 0.88 0.99 1jr5A20 LYS 20 H -0.17 0.54 -0.43 -0.55 8.42 7.80 1jr5A20 LYS 20 HA -0.12 0.02 0.52 -0.75 4.32 3.99 1jr5A20 LYS 20 HB2 -0.21 -0.05 0.07 -0.04 1.87 1.64 1jr5A20 LYS 20 HB3 -0.44 0.15 0.22 -0.04 1.79 1.68 1jr5A20 LYS 20 HG2 -0.22 -0.04 0.04 -0.04 1.46 1.20 1jr5A20 LYS 20 HG3 -0.25 -0.06 0.01 -0.04 1.46 1.13 1jr5A20 LYS 20 HD2 -1.69 0.21 -0.03 -0.04 1.69 0.13 1jr5A20 LYS 20 HD3 -0.83 -0.05 -0.22 -0.04 1.68 0.54 1jr5A20 LYS 20 HE2 -0.28 -0.03 -0.01 -0.04 2.99 2.63 1jr5A20 LYS 20 HE3 -0.65 -0.02 -0.01 -0.04 2.99 2.27 1jr5A20 PHE 21 H -0.11 0.44 -0.26 -0.55 8.34 7.86 1jr5A20 PHE 21 HA -0.00 0.12 0.69 -0.75 4.62 4.68 1jr5A20 PHE 21 HB2 -0.00 0.03 0.16 -0.04 3.15 3.29 1jr5A20 PHE 21 HB3 0.01 -0.06 0.19 -0.04 3.06 3.16 1jr5A20 PHE 21 HD2 0.03 -0.01 -0.09 -0.04 7.28 7.17 1jr5A20 PHE 21 HE2 0.04 -0.03 -0.05 -0.04 7.38 7.30 1jr5A20 PHE 21 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 1jr5A20 SER 22 H 0.04 0.31 -0.86 -0.55 8.46 7.40 1jr5A20 SER 22 HA 0.01 0.04 0.32 -0.75 4.49 4.11 1jr5A20 SER 22 HB2 0.05 0.01 -0.21 -0.04 3.95 3.77 1jr5A20 SER 22 HB3 0.04 0.07 0.19 -0.04 3.93 4.18 1jr5A20 ARG 23 H 0.02 0.61 -0.24 -0.55 8.46 8.29 1jr5A20 ARG 23 HA -0.01 0.18 0.84 -0.75 4.34 4.59 1jr5A20 ARG 23 HB2 -0.04 -0.17 -0.02 -0.04 1.90 1.63 1jr5A20 ARG 23 HB3 -0.03 -0.11 0.12 -0.04 1.80 1.75 1jr5A20 ARG 23 HG2 0.16 0.11 -0.20 -0.04 1.67 1.70 1jr5A20 ARG 23 HG3 0.11 -0.09 0.01 -0.04 1.67 1.66 1jr5A20 ARG 23 HD2 0.05 0.13 -0.48 -0.04 3.22 2.88 1jr5A20 ARG 23 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 1jr5A20 GLU 24 H -0.04 0.26 -0.35 -0.55 8.60 7.92 1jr5A20 GLU 24 HA -0.13 0.06 0.29 -0.75 4.29 3.75 1jr5A20 GLU 24 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 1jr5A20 GLU 24 HB3 -0.08 0.05 -0.06 -0.04 1.99 1.86 1jr5A20 GLU 24 HG2 -0.31 -0.03 0.01 -0.04 2.34 1.97 1jr5A20 GLU 24 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1jr5A20 ASP 25 H -0.07 0.12 -0.66 -0.55 8.40 7.24 1jr5A20 ASP 25 HA -0.11 0.11 0.34 -0.75 4.63 4.22 1jr5A20 ASP 25 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 1jr5A20 ASP 25 HB3 -0.04 0.03 -0.07 -0.04 2.70 2.58 1jr5A20 ILE 26 H -0.09 0.42 -0.22 -0.55 8.25 7.81 1jr5A20 ILE 26 HA -0.03 0.04 0.50 -0.75 4.18 3.94 1jr5A20 ILE 26 HB -0.15 0.11 0.06 -0.04 1.89 1.87 1jr5A20 ILE 26 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1jr5A20 ILE 26 HG13 -0.04 -0.05 0.05 -0.04 1.21 1.13 1jr5A20 ILE 26 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1jr5A20 ILE 26 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1jr5A20 VAL 27 H -0.16 0.35 -0.11 -0.55 8.24 7.77 1jr5A20 VAL 27 HA -0.17 0.03 0.42 -0.75 4.13 3.66 1jr5A20 VAL 27 HB -0.21 0.04 -0.04 -0.04 2.12 1.87 1jr5A20 VAL 27 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1jr5A20 VAL 27 HG23 -0.17 0.02 -0.05 -0.04 0.95 0.71 1jr5A20 GLU 28 H -0.26 0.21 -0.68 -0.55 8.60 7.32 1jr5A20 GLU 28 HA -0.91 0.09 0.60 -0.75 4.29 3.32 1jr5A20 GLU 28 HB2 -0.28 0.07 0.12 -0.04 2.09 1.96 1jr5A20 GLU 28 HB3 -0.27 -0.07 0.11 -0.04 1.99 1.71 1jr5A20 GLU 28 HG2 -1.65 -0.04 -0.12 -0.04 2.34 0.49 1jr5A20 GLU 28 HG3 -0.44 -0.02 -0.10 -0.04 2.34 1.73 1jr5A20 ASN 29 H -0.06 0.31 -0.44 -0.55 8.53 7.80 1jr5A20 ASN 29 HA 0.03 0.27 0.97 -0.75 4.76 5.28 1jr5A20 ASN 29 HB2 -0.02 0.19 -0.04 -0.04 2.88 2.98 1jr5A20 ASN 29 HB3 0.03 -0.28 0.01 -0.04 2.79 2.50 1jr5A20 ASN 29 HD21 0.00 0.03 0.00 -0.04 7.03 7.03 1jr5A20 ASN 29 HD22 0.01 0.00 0.03 -0.04 7.74 7.75 1jr5A20 ARG 30 H 0.08 0.23 0.17 -0.55 8.46 8.39 1jr5A20 ARG 30 HA 0.20 0.15 0.41 -0.75 4.34 4.35 1jr5A20 ARG 30 HB2 0.10 -0.03 0.25 -0.04 1.90 2.17 1jr5A20 ARG 30 HB3 0.14 -0.01 0.04 -0.04 1.80 1.93 1jr5A20 ARG 30 HG2 0.26 -0.02 0.05 -0.04 1.67 1.92 1jr5A20 ARG 30 HG3 0.14 0.24 0.16 -0.04 1.67 2.16 1jr5A20 ARG 30 HD2 0.10 -0.05 0.02 -0.04 3.22 3.25 1jr5A20 ARG 30 HD3 0.09 0.02 -0.01 -0.04 3.22 3.29 1jr5A20 ALA 31 H 0.08 0.16 0.07 -0.55 8.40 8.16 1jr5A20 ALA 31 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1jr5A20 ALA 31 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 1jr5A20 ASN 32 H 0.08 0.01 -0.64 -0.55 8.53 7.43 1jr5A20 ASN 32 HA 0.07 0.02 0.38 -0.75 4.76 4.47 1jr5A20 ASN 32 HB2 0.05 0.18 0.21 -0.04 2.88 3.28 1jr5A20 ASN 32 HB3 0.04 -0.03 0.16 -0.04 2.79 2.93 1jr5A20 ASN 32 HD21 -0.03 0.25 0.30 -0.04 7.03 7.51 1jr5A20 ASN 32 HD22 -0.01 -0.06 -0.05 -0.04 7.74 7.58 1jr5A20 PHE 33 H 0.21 0.69 0.08 -0.55 8.34 8.77 1jr5A20 PHE 33 HA 0.09 -0.04 0.35 -0.75 4.62 4.27 1jr5A20 PHE 33 HB2 -0.02 0.17 0.15 -0.04 3.15 3.42 1jr5A20 PHE 33 HB3 -0.01 0.04 0.11 -0.04 3.06 3.15 1jr5A20 PHE 33 HD2 -0.16 0.00 -0.01 -0.04 7.28 7.07 1jr5A20 PHE 33 HE2 0.01 -0.07 0.01 -0.04 7.38 7.29 1jr5A20 PHE 33 HZ 0.04 -0.06 0.11 -0.04 7.32 7.36 1jr5A20 ILE 34 H 0.12 0.57 -0.37 -0.55 8.25 8.03 1jr5A20 ILE 34 HA -0.12 -0.07 0.34 -0.75 4.18 3.57 1jr5A20 ILE 34 HB 0.05 0.13 0.11 -0.04 1.89 2.14 1jr5A20 ILE 34 HG12 0.14 -0.20 -0.13 -0.04 1.49 1.25 1jr5A20 ILE 34 HG13 0.15 0.21 -0.02 -0.04 1.21 1.51 1jr5A20 ILE 34 HG23 0.02 -0.01 -0.41 -0.04 0.93 0.49 1jr5A20 ILE 34 HD13 0.11 -0.05 -0.23 -0.04 0.88 0.67 1jr5A20 ALA 35 H 0.05 0.64 0.02 -0.55 8.40 8.56 1jr5A20 ALA 35 HA 0.01 0.00 0.36 -0.75 4.34 3.96 1jr5A20 ALA 35 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1jr5A20 PHE 36 H 0.17 0.60 -0.30 -0.55 8.34 8.25 1jr5A20 PHE 36 HA 0.00 0.01 0.36 -0.75 4.62 4.23 1jr5A20 PHE 36 HB2 0.07 0.01 0.02 -0.04 3.15 3.21 1jr5A20 PHE 36 HB3 -0.01 0.17 0.19 -0.04 3.06 3.37 1jr5A20 PHE 36 HD2 0.09 0.04 -0.02 -0.04 7.28 7.35 1jr5A20 PHE 36 HE2 0.22 -0.05 -0.19 -0.04 7.38 7.32 1jr5A20 PHE 36 HZ 0.13 0.05 -0.21 -0.04 7.32 7.25 1jr5A20 LEU 37 H -0.19 0.73 -0.01 -0.55 8.37 8.36 1jr5A20 LEU 37 HA -0.45 -0.03 0.42 -0.75 4.35 3.53 1jr5A20 LEU 37 HB2 -0.29 0.15 0.22 -0.04 1.64 1.68 1jr5A20 LEU 37 HB3 -0.24 -0.09 -0.01 -0.04 1.64 1.26 1jr5A20 LEU 37 HG -1.15 0.19 0.12 -0.04 1.64 0.77 1jr5A20 LEU 37 HD13 -0.85 -0.04 -0.08 -0.04 0.93 -0.08 1jr5A20 LEU 37 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.61 1jr5A20 ASN 38 H -0.12 0.67 -0.05 -0.55 8.53 8.48 1jr5A20 ASN 38 HA -0.08 0.04 0.69 -0.75 4.76 4.66 1jr5A20 ASN 38 HB2 -0.03 -0.04 0.19 -0.04 2.88 2.95 1jr5A20 ASN 38 HB3 -0.04 -0.19 0.25 -0.04 2.79 2.76 1jr5A20 ASN 38 HD21 -0.02 -0.02 -0.40 -0.04 7.03 6.55 1jr5A20 ASN 38 HD22 -0.00 -0.10 0.03 -0.04 7.74 7.62 1jr5A20 GLU 39 H -0.11 0.36 -0.35 -0.55 8.60 7.96 1jr5A20 GLU 39 HA -0.04 0.13 0.88 -0.75 4.29 4.51 1jr5A20 GLU 39 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.04 1jr5A20 GLU 39 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 1jr5A20 GLU 39 HG2 0.05 -0.02 -0.08 -0.04 2.34 2.25 1jr5A20 GLU 39 HG3 -0.06 0.07 0.09 -0.04 2.34 2.39 1jr5A20 ILE 40 H -0.21 0.49 0.12 -0.55 8.25 8.09 1jr5A20 ILE 40 HA -0.08 0.12 0.63 -0.75 4.18 4.10 1jr5A20 ILE 40 HB -0.12 -0.02 0.07 -0.04 1.89 1.77 1jr5A20 ILE 40 HG12 -0.19 0.01 -0.39 -0.04 1.49 0.89 1jr5A20 ILE 40 HG13 -0.30 -0.06 -0.09 -0.04 1.21 0.71 1jr5A20 ILE 40 HG23 -0.38 0.03 0.04 -0.04 0.93 0.59 1jr5A20 ILE 40 HD13 -0.64 -0.02 0.06 -0.04 0.88 0.24 1jr5A20 GLY 41 H -0.13 0.13 -0.13 -0.55 8.43 7.75 1jr5A20 GLY 41 HA2 -0.05 0.03 0.15 -0.51 4.01 3.62 1jr5A20 GLY 41 HA3 -0.05 0.20 0.90 -0.51 4.01 4.55 1jr5A20 VAL 42 H -0.12 0.51 0.31 -0.55 8.24 8.39 1jr5A20 VAL 42 HA -0.04 0.16 0.92 -0.75 4.13 4.42 1jr5A20 VAL 42 HB -0.18 0.10 0.21 -0.04 2.12 2.21 1jr5A20 VAL 42 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.69 1jr5A20 VAL 42 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.80 1jr5A20 THR 43 H 0.00 0.25 0.17 -0.55 8.28 8.16 1jr5A20 THR 43 HA 0.02 0.25 0.56 -0.75 4.39 4.47 1jr5A20 THR 43 HB 0.02 -0.36 -0.03 -0.04 4.32 3.91 1jr5A20 THR 43 HG23 -0.01 0.04 -0.68 -0.04 1.22 0.53 1jr5A20 HIS 44 H 0.10 0.39 0.18 -0.55 8.41 8.53 1jr5A20 HIS 44 HA 0.01 0.18 0.83 -0.75 4.63 4.90 1jr5A20 HIS 44 HB2 0.03 -0.02 -0.11 -0.04 3.26 3.13 1jr5A20 HIS 44 HB3 0.02 0.08 0.01 -0.04 3.20 3.26 1jr5A20 HIS 44 HD2 0.02 0.04 -0.05 -0.04 6.97 6.93 1jr5A20 HIS 44 HE1 0.02 -0.19 -0.64 -0.04 7.75 6.90 1jr5A20 GLU 45 H 0.00 -0.16 0.08 -0.55 8.60 7.98 1jr5A20 GLU 45 HA -0.09 0.15 0.29 -0.75 4.29 3.89 1jr5A20 GLU 45 HB2 -0.03 0.02 0.21 -0.04 2.09 2.24 1jr5A20 GLU 45 HB3 -0.12 0.24 0.30 -0.04 1.99 2.37 1jr5A20 GLU 45 HG2 0.06 -0.23 -0.48 -0.04 2.34 1.65 1jr5A20 GLU 45 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 1jr5A20 GLY 46 H -0.02 0.06 0.08 -0.55 8.43 8.00 1jr5A20 GLY 46 HA2 -0.01 0.05 0.28 -0.51 4.01 3.83 1jr5A20 GLY 46 HA3 -0.01 0.16 0.47 -0.51 4.01 4.12 1jr5A20 ARG 47 H 0.01 -0.18 -0.26 -0.55 8.46 7.47 1jr5A20 ARG 47 HA 0.00 0.13 0.69 -0.75 4.34 4.41 1jr5A20 ARG 47 HB2 0.02 -0.03 -0.03 -0.04 1.90 1.82 1jr5A20 ARG 47 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.76 1jr5A20 ARG 47 HG2 0.01 0.12 -0.67 -0.04 1.67 1.08 1jr5A20 ARG 47 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.48 1jr5A20 ARG 47 HD2 0.00 0.08 0.12 -0.04 3.22 3.38 1jr5A20 ARG 47 HD3 0.00 0.04 -0.11 -0.04 3.22 3.12 1jr5A20 LYS 48 H -0.00 0.15 0.05 -0.55 8.42 8.07 1jr5A20 LYS 48 HA -0.01 0.31 0.55 -0.75 4.32 4.42 1jr5A20 LYS 48 HB2 -0.04 -0.19 0.29 -0.04 1.87 1.90 1jr5A20 LYS 48 HB3 -0.03 0.13 0.19 -0.04 1.79 2.04 1jr5A20 LYS 48 HG2 -0.02 0.13 0.13 -0.04 1.46 1.66 1jr5A20 LYS 48 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.51 1jr5A20 LYS 48 HD2 -0.00 -0.12 -0.13 -0.04 1.69 1.40 1jr5A20 LYS 48 HD3 -0.00 0.02 -0.35 -0.04 1.68 1.30 1jr5A20 LYS 48 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 1jr5A20 LYS 48 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1jr5A20 LEU 49 H -0.03 0.29 0.16 -0.55 8.37 8.25 1jr5A20 LEU 49 HA 0.02 0.13 0.83 -0.75 4.35 4.58 1jr5A20 LEU 49 HB2 -0.01 0.11 -0.06 -0.04 1.64 1.63 1jr5A20 LEU 49 HB3 0.04 -0.30 0.05 -0.04 1.64 1.40 1jr5A20 LEU 49 HG -0.03 0.04 -0.36 -0.04 1.64 1.25 1jr5A20 LEU 49 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1jr5A20 LEU 49 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 1jr5A20 ASN 50 H 0.03 -0.09 0.17 -0.55 8.53 8.09 1jr5A20 ASN 50 HA 0.01 0.33 0.92 -0.75 4.76 5.27 1jr5A20 ASN 50 HB2 0.02 -0.16 0.13 -0.04 2.88 2.83 1jr5A20 ASN 50 HB3 0.02 0.09 0.04 -0.04 2.79 2.89 1jr5A20 ASN 50 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1jr5A20 ASN 50 HD22 0.01 0.05 -0.07 -0.04 7.74 7.68 1jr5A20 GLN 51 H 0.04 -0.28 0.19 -0.55 8.47 7.88 1jr5A20 GLN 51 HA 0.09 0.12 0.32 -0.75 4.36 4.13 1jr5A20 GLN 51 HB2 0.03 -0.05 -0.35 -0.04 2.15 1.74 1jr5A20 GLN 51 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 1jr5A20 GLN 51 HG2 0.06 0.12 0.33 -0.04 2.40 2.87 1jr5A20 GLN 51 HG3 0.04 0.02 0.07 -0.04 2.39 2.47 1jr5A20 GLN 51 HE21 0.06 0.05 0.06 -0.04 6.97 7.09 1jr5A20 GLN 51 HE22 0.06 -0.07 0.02 -0.04 7.69 7.66 1jr5A20 ASN 52 H 0.03 0.04 0.19 -0.55 8.53 8.24 1jr5A20 ASN 52 HA -0.02 0.26 0.77 -0.75 4.76 5.02 1jr5A20 ASN 52 HB2 0.00 0.06 0.05 -0.04 2.88 2.95 1jr5A20 ASN 52 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 1jr5A20 ASN 52 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 1jr5A20 ASN 52 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1jr5A20 SER 53 H 0.03 -0.15 0.08 -0.55 8.46 7.88 1jr5A20 SER 53 HA 0.02 0.16 0.33 -0.75 4.49 4.25 1jr5A20 SER 53 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 1jr5A20 SER 53 HB3 0.04 0.20 0.08 -0.04 3.93 4.21 1jr5A20 PHE 54 H 0.18 0.07 -0.19 -0.55 8.34 7.85 1jr5A20 PHE 54 HA 0.00 0.07 0.30 -0.75 4.62 4.24 1jr5A20 PHE 54 HB2 0.07 0.06 -0.00 -0.04 3.15 3.24 1jr5A20 PHE 54 HB3 0.05 -0.04 -0.02 -0.04 3.06 3.00 1jr5A20 PHE 54 HD2 0.12 -0.06 -0.09 -0.04 7.28 7.20 1jr5A20 PHE 54 HE2 0.10 0.00 -0.08 -0.04 7.38 7.36 1jr5A20 PHE 54 HZ 0.05 0.48 -0.00 -0.04 7.32 7.80 1jr5A20 ARG 55 H -0.26 0.10 -0.39 -0.55 8.46 7.37 1jr5A20 ARG 55 HA -0.74 0.06 0.33 -0.75 4.34 3.24 1jr5A20 ARG 55 HB2 -0.16 0.09 0.17 -0.04 1.90 1.96 1jr5A20 ARG 55 HB3 -0.19 0.00 -0.00 -0.04 1.80 1.57 1jr5A20 ARG 55 HG2 -0.34 -0.00 -0.01 -0.04 1.67 1.27 1jr5A20 ARG 55 HG3 -0.34 0.01 0.03 -0.04 1.67 1.33 1jr5A20 ARG 55 HD2 -0.05 0.04 0.01 -0.04 3.22 3.18 1jr5A20 ARG 55 HD3 -0.08 -0.04 0.04 -0.04 3.22 3.10 1jr5A20 LYS 56 H -0.10 0.57 -0.20 -0.55 8.42 8.14 1jr5A20 LYS 56 HA -0.06 0.05 0.51 -0.75 4.32 4.07 1jr5A20 LYS 56 HB2 -0.02 0.02 -0.06 -0.04 1.87 1.77 1jr5A20 LYS 56 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.76 1jr5A20 LYS 56 HG2 -0.05 0.00 0.04 -0.04 1.46 1.42 1jr5A20 LYS 56 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.34 1jr5A20 LYS 56 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1jr5A20 LYS 56 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1jr5A20 LYS 56 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 1jr5A20 LYS 56 HE3 -0.00 -0.19 -0.34 -0.04 2.99 2.42 1jr5A20 ILE 57 H -0.05 0.41 -0.22 -0.55 8.25 7.84 1jr5A20 ILE 57 HA -0.10 0.01 0.38 -0.75 4.18 3.71 1jr5A20 ILE 57 HB 0.04 0.01 0.18 -0.04 1.89 2.08 1jr5A20 ILE 57 HG12 -0.16 -0.05 -0.06 -0.04 1.49 1.18 1jr5A20 ILE 57 HG13 -0.42 -0.01 0.02 -0.04 1.21 0.76 1jr5A20 ILE 57 HG23 0.18 0.00 -0.13 -0.04 0.93 0.95 1jr5A20 ILE 57 HD13 -0.29 0.00 -0.15 -0.04 0.88 0.40 1jr5A20 VAL 58 H -0.01 0.59 -0.07 -0.55 8.24 8.21 1jr5A20 VAL 58 HA 0.09 -0.00 0.47 -0.75 4.13 3.93 1jr5A20 VAL 58 HB 0.02 0.05 -0.06 -0.04 2.12 2.09 1jr5A20 VAL 58 HG13 0.21 -0.01 -0.01 -0.04 0.97 1.12 1jr5A20 VAL 58 HG23 -0.07 0.06 0.06 -0.04 0.95 0.97 1jr5A20 SER 59 H -0.06 0.45 -0.13 -0.55 8.46 8.17 1jr5A20 SER 59 HA -0.02 0.02 0.39 -0.75 4.49 4.13 1jr5A20 SER 59 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.93 1jr5A20 SER 59 HB3 -0.07 0.23 0.21 -0.04 3.93 4.26 1jr5A20 GLU 60 H -0.01 0.31 -0.70 -0.55 8.60 7.66 1jr5A20 GLU 60 HA 0.01 0.12 0.80 -0.75 4.29 4.46 1jr5A20 GLU 60 HB2 0.00 0.09 0.11 -0.04 2.09 2.24 1jr5A20 GLU 60 HB3 0.02 -0.12 0.14 -0.04 1.99 1.99 1jr5A20 GLU 60 HG2 -0.00 -0.03 -0.16 -0.04 2.34 2.10 1jr5A20 GLU 60 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.24 1jr5A20 LEU 61 H 0.02 0.32 -0.26 -0.55 8.37 7.91 1jr5A20 LEU 61 HA 0.03 -0.08 0.78 -0.75 4.35 4.32 1jr5A20 LEU 61 HB2 0.04 0.27 0.18 -0.04 1.64 2.10 1jr5A20 LEU 61 HB3 0.08 0.06 0.16 -0.04 1.64 1.90 1jr5A20 LEU 61 HG 0.02 -0.14 0.12 -0.04 1.64 1.60 1jr5A20 LEU 61 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 1jr5A20 LEU 61 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 1jr5A20 THR 62 H 0.02 0.00 0.26 -0.55 8.28 8.01 1jr5A20 THR 62 HA 0.04 0.39 0.95 -0.75 4.39 5.01 1jr5A20 THR 62 HB 0.02 0.20 0.05 -0.04 4.32 4.55 1jr5A20 THR 62 HG23 0.01 -0.00 0.11 -0.04 1.22 1.29 1jr5A20 GLN 63 H 0.04 0.28 0.17 -0.55 8.47 8.41 1jr5A20 GLN 63 HA 0.07 0.12 0.39 -0.75 4.36 4.18 1jr5A20 GLN 63 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 1jr5A20 GLN 63 HB3 0.06 0.10 0.14 -0.04 2.02 2.27 1jr5A20 GLN 63 HG2 0.02 -0.13 0.06 -0.04 2.40 2.31 1jr5A20 GLN 63 HG3 0.02 0.07 -0.00 -0.04 2.39 2.43 1jr5A20 GLN 63 HE21 0.02 -0.02 0.05 -0.04 6.97 6.97 1jr5A20 GLN 63 HE22 0.02 0.07 0.05 -0.04 7.69 7.79 1jr5A20 GLU 64 H 0.01 0.05 -0.49 -0.55 8.60 7.62 1jr5A20 GLU 64 HA -0.02 0.15 0.55 -0.75 4.29 4.22 1jr5A20 GLU 64 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1jr5A20 GLU 64 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1jr5A20 GLU 64 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.28 1jr5A20 GLU 64 HG3 -0.01 0.02 0.02 -0.04 2.34 2.34 1jr5A20 ASP 65 H -0.01 0.19 -0.07 -0.55 8.40 7.96 1jr5A20 ASP 65 HA -0.05 0.08 0.40 -0.75 4.63 4.30 1jr5A20 ASP 65 HB2 -0.01 -0.01 0.20 -0.04 2.71 2.85 1jr5A20 ASP 65 HB3 -0.01 0.18 0.20 -0.04 2.70 3.03 1jr5A20 LYS 66 H -0.06 0.25 -0.49 -0.55 8.42 7.57 1jr5A20 LYS 66 HA -0.30 0.04 0.36 -0.75 4.32 3.67 1jr5A20 LYS 66 HB2 -0.15 0.02 0.02 -0.04 1.87 1.72 1jr5A20 LYS 66 HB3 -0.02 0.11 0.15 -0.04 1.79 1.99 1jr5A20 LYS 66 HG2 -0.04 0.03 -0.10 -0.04 1.46 1.31 1jr5A20 LYS 66 HG3 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1jr5A20 LYS 66 HD2 0.28 0.01 -0.03 -0.04 1.69 1.91 1jr5A20 LYS 66 HD3 0.30 0.00 -0.02 -0.04 1.68 1.93 1jr5A20 LYS 66 HE2 0.09 -0.11 0.17 -0.04 2.99 3.09 1jr5A20 LYS 66 HE3 0.06 0.03 0.09 -0.04 2.99 3.13 1jr5A20 LYS 67 H -0.07 0.59 0.08 -0.55 8.42 8.46 1jr5A20 LYS 67 HA -0.11 0.01 0.32 -0.75 4.32 3.78 1jr5A20 LYS 67 HB2 -0.04 0.06 0.14 -0.04 1.87 1.99 1jr5A20 LYS 67 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.76 1jr5A20 LYS 67 HG2 -0.01 0.29 0.19 -0.04 1.46 1.89 1jr5A20 LYS 67 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1jr5A20 LYS 67 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 1jr5A20 LYS 67 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1jr5A20 LYS 67 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1jr5A20 LYS 67 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1jr5A20 THR 68 H -0.11 0.45 -0.67 -0.55 8.28 7.40 1jr5A20 THR 68 HA -0.07 0.05 0.52 -0.75 4.39 4.14 1jr5A20 THR 68 HB -0.10 0.10 0.15 -0.04 4.32 4.43 1jr5A20 THR 68 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.09 1jr5A20 LEU 69 H -0.25 0.61 0.14 -0.55 8.37 8.33 1jr5A20 LEU 69 HA -0.32 0.07 0.60 -0.75 4.35 3.94 1jr5A20 LEU 69 HB2 -0.49 -0.04 0.16 -0.04 1.64 1.23 1jr5A20 LEU 69 HB3 -0.35 0.21 0.27 -0.04 1.64 1.74 1jr5A20 LEU 69 HG -0.43 -0.07 0.00 -0.04 1.64 1.09 1jr5A20 LEU 69 HD13 -0.97 0.07 -0.12 -0.04 0.93 -0.13 1jr5A20 LEU 69 HD23 -1.27 -0.02 0.04 -0.04 0.89 -0.40 1jr5A20 ILE 70 H -0.34 0.58 -0.30 -0.55 8.25 7.64 1jr5A20 ILE 70 HA -0.41 0.13 0.20 -0.75 4.18 3.35 1jr5A20 ILE 70 HB -0.21 0.07 -0.03 -0.04 1.89 1.68 1jr5A20 ILE 70 HG12 -1.65 0.04 -0.12 -0.04 1.49 -0.28 1jr5A20 ILE 70 HG13 -0.67 0.11 -0.36 -0.04 1.21 0.24 1jr5A20 ILE 70 HG23 -0.09 0.04 -0.11 -0.04 0.93 0.73 1jr5A20 ILE 70 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.75 1jr5A20 ASP 71 H -0.11 0.40 -0.32 -0.55 8.40 7.82 1jr5A20 ASP 71 HA -0.03 -0.01 0.31 -0.75 4.63 4.15 1jr5A20 ASP 71 HB2 -0.05 0.12 0.26 -0.04 2.71 3.00 1jr5A20 ASP 71 HB3 -0.01 0.02 0.01 -0.04 2.70 2.67 1jr5A20 GLU 72 H 0.07 0.08 -0.81 -0.55 8.60 7.40 1jr5A20 GLU 72 HA 0.03 0.17 0.86 -0.75 4.29 4.60 1jr5A20 GLU 72 HB2 0.37 0.05 0.05 -0.04 2.09 2.51 1jr5A20 GLU 72 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.99 1jr5A20 GLU 72 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1jr5A20 GLU 72 HG3 0.06 -0.01 -0.16 -0.04 2.34 2.20 1jr5A20 PHE 73 H 0.32 0.35 -0.03 -0.55 8.34 8.44 1jr5A20 PHE 73 HA -0.03 0.11 0.71 -0.75 4.62 4.65 1jr5A20 PHE 73 HB2 -0.33 0.07 0.07 -0.04 3.15 2.92 1jr5A20 PHE 73 HB3 0.01 -0.12 0.03 -0.04 3.06 2.93 1jr5A20 PHE 73 HD2 -0.01 -0.09 0.02 -0.04 7.28 7.16 1jr5A20 PHE 73 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 1jr5A20 PHE 73 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1jr5A20 ASN 74 H 0.02 0.27 -0.68 -0.55 8.53 7.60 1jr5A20 ASN 74 HA -0.00 0.07 0.33 -0.75 4.76 4.41 1jr5A20 ASN 74 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 1jr5A20 ASN 74 HB3 0.02 -0.04 0.06 -0.04 2.79 2.79 1jr5A20 ASN 74 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.90 1jr5A20 ASN 74 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1jr5A20 GLU 75 H 0.04 0.21 0.02 -0.55 8.60 8.33 1jr5A20 GLU 75 HA 0.10 0.15 0.71 -0.75 4.29 4.49 1jr5A20 GLU 75 HB2 0.03 0.02 0.19 -0.04 2.09 2.29 1jr5A20 GLU 75 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 1jr5A20 GLU 75 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 1jr5A20 GLU 75 HG3 0.02 0.01 -0.12 -0.04 2.34 2.21 1jr5A20 GLY 76 H 0.11 0.17 -0.84 -0.55 8.43 7.32 1jr5A20 GLY 76 HA2 0.04 0.24 0.82 -0.51 4.01 4.60 1jr5A20 GLY 76 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 1jr5A20 PHE 77 H 0.33 0.21 -0.17 -0.55 8.34 8.15 1jr5A20 PHE 77 HA 0.08 0.20 0.90 -0.75 4.62 5.05 1jr5A20 PHE 77 HB2 0.16 -0.01 0.09 -0.04 3.15 3.35 1jr5A20 PHE 77 HB3 0.19 0.22 -0.03 -0.04 3.06 3.40 1jr5A20 PHE 77 HD2 -0.00 0.07 -0.05 -0.04 7.28 7.25 1jr5A20 PHE 77 HE2 -0.58 0.01 -0.07 -0.04 7.38 6.69 1jr5A20 PHE 77 HZ -0.26 -0.02 -0.09 -0.04 7.32 6.91 1jr5A20 GLU 78 H 0.17 0.16 -0.02 -0.55 8.60 8.35 1jr5A20 GLU 78 HA -0.22 0.10 0.47 -0.75 4.29 3.90 1jr5A20 GLU 78 HB2 0.14 0.09 0.14 -0.04 2.09 2.41 1jr5A20 GLU 78 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 1jr5A20 GLU 78 HG2 0.01 0.01 0.09 -0.04 2.34 2.42 1jr5A20 GLU 78 HG3 0.03 -0.01 0.11 -0.04 2.34 2.43 1jr5A20 GLY 79 H -0.10 0.05 -0.68 -0.55 8.43 7.16 1jr5A20 GLY 79 HA2 -0.06 0.24 0.83 -0.51 4.01 4.51 1jr5A20 GLY 79 HA3 -0.30 0.12 0.21 -0.51 4.01 3.52 1jr5A20 VAL 80 H -0.16 0.16 -0.16 -0.55 8.24 7.53 1jr5A20 VAL 80 HA -0.12 0.28 0.90 -0.75 4.13 4.43 1jr5A20 VAL 80 HB -0.08 0.07 -0.12 -0.04 2.12 1.95 1jr5A20 VAL 80 HG13 0.08 0.02 0.10 -0.04 0.97 1.14 1jr5A20 VAL 80 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1jr5A20 TYR 81 H -0.19 0.46 0.25 -0.55 8.29 8.26 1jr5A20 TYR 81 HA -0.12 0.12 0.46 -0.75 4.56 4.26 1jr5A20 TYR 81 HB2 -0.26 -0.01 0.09 -0.04 3.06 2.84 1jr5A20 TYR 81 HB3 -1.38 0.16 0.13 -0.04 2.98 1.84 1jr5A20 TYR 81 HD2 -0.28 0.01 -0.07 -0.04 7.15 6.77 1jr5A20 TYR 81 HE2 0.11 0.00 -0.07 -0.04 6.85 6.85 1jr5A20 ARG 82 H -0.20 -0.02 -0.33 -0.55 8.46 7.36 1jr5A20 ARG 82 HA -0.34 0.18 0.59 -0.75 4.34 4.02 1jr5A20 ARG 82 HB2 -0.01 0.07 -0.10 -0.04 1.90 1.82 1jr5A20 ARG 82 HB3 -0.13 0.03 0.01 -0.04 1.80 1.67 1jr5A20 ARG 82 HG2 -0.19 -0.21 -0.11 -0.04 1.67 1.12 1jr5A20 ARG 82 HG3 -0.07 0.15 0.08 -0.04 1.67 1.79 1jr5A20 ARG 82 HD2 -0.31 0.02 -0.23 -0.04 3.22 2.66 1jr5A20 ARG 82 HD3 -0.15 -0.03 -0.10 -0.04 3.22 2.90 1jr5A20 TYR 83 H 0.05 -0.08 -0.61 -0.55 8.29 7.10 1jr5A20 TYR 83 HA -0.58 0.08 0.31 -0.75 4.56 3.61 1jr5A20 TYR 83 HB2 -0.14 -0.03 -0.09 -0.04 3.06 2.76 1jr5A20 TYR 83 HB3 -0.05 0.05 -0.11 -0.04 2.98 2.84 1jr5A20 TYR 83 HD2 0.06 -0.14 -0.10 -0.04 7.15 6.94 1jr5A20 TYR 83 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1jr5A20 LEU 84 H -0.12 0.50 -0.26 -0.55 8.37 7.94 1jr5A20 LEU 84 HA -0.10 0.14 0.29 -0.75 4.35 3.92 1jr5A20 LEU 84 HB2 -0.44 -0.02 0.03 -0.04 1.64 1.18 1jr5A20 LEU 84 HB3 -0.17 0.22 0.10 -0.04 1.64 1.75 1jr5A20 LEU 84 HG -0.09 -0.09 -0.09 -0.04 1.64 1.33 1jr5A20 LEU 84 HD13 -0.13 -0.09 -0.20 -0.04 0.93 0.48 1jr5A20 LEU 84 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.57 1jr5A20 GLU 85 H -0.24 0.09 -0.99 -0.55 8.60 6.92 1jr5A20 GLU 85 HA -0.03 0.29 0.20 -0.75 4.29 4.01 1jr5A20 GLU 85 HB2 -0.24 0.20 0.12 -0.04 2.09 2.14 1jr5A20 GLU 85 HB3 -0.15 -0.05 -0.07 -0.04 1.99 1.68 1jr5A20 GLU 85 HG2 -0.14 -0.01 -0.03 -0.04 2.34 2.11 1jr5A20 GLU 85 HG3 -0.41 0.30 0.11 -0.04 2.34 2.30 1jr5A20 MET 86 H -0.34 0.45 -0.01 -0.55 8.47 8.03 1jr5A20 MET 86 HA -0.16 -0.01 0.29 -0.75 4.52 3.89 1jr5A20 MET 86 HB2 -0.77 0.08 0.00 -0.04 2.15 1.42 1jr5A20 MET 86 HB3 -0.25 -0.04 0.05 -0.04 2.03 1.75 1jr5A20 MET 86 HG2 -0.24 -0.05 0.02 -0.04 2.63 2.32 1jr5A20 MET 86 HG3 -0.40 0.28 0.09 -0.04 2.56 2.48 1jr5A20 MET 86 HE3 -1.17 0.01 -0.04 -0.04 2.10 0.86 1jr5A20 TYR 87 H -0.37 0.31 -0.68 -0.55 8.29 7.00 1jr5A20 TYR 87 HA -0.05 0.11 0.61 -0.75 4.56 4.48 1jr5A20 TYR 87 HB2 -0.09 0.03 -0.03 -0.04 3.06 2.94 1jr5A20 TYR 87 HB3 -0.05 -0.16 -0.05 -0.04 2.98 2.68 1jr5A20 TYR 87 HD2 -0.10 0.04 -0.24 -0.04 7.15 6.82 1jr5A20 TYR 87 HE2 -0.01 -0.07 -0.12 -0.04 6.85 6.61 1jr5A20 THR 88 H 0.04 0.21 -0.48 -0.55 8.28 7.50 1jr5A20 THR 88 HA 0.14 -0.00 0.62 -0.75 4.39 4.40 1jr5A20 THR 88 HB 0.45 -0.16 0.04 -0.04 4.32 4.62 1jr5A20 THR 88 HG23 0.18 -0.03 -0.42 -0.04 1.22 0.91 1jr5A20 ASN 89 H 0.04 0.17 0.03 -0.55 8.53 8.23 1jr5A20 ASN 89 HA 0.02 0.06 0.97 -0.75 4.76 5.06 1jr5A20 ASN 89 HB2 -0.04 0.00 -0.08 -0.04 2.88 2.72 1jr5A20 ASN 89 HB3 -0.06 -0.15 -0.16 -0.04 2.79 2.38 1jr5A20 ASN 89 HD21 -0.07 -0.09 -0.20 -0.04 7.03 6.63 1jr5A20 ASN 89 HD22 -0.05 -0.01 -0.06 -0.04 7.74 7.58 1jr5A20 LYS 90 H -0.05 0.13 0.03 -0.55 8.42 7.97 1jr5A20 LYS 90 HA -0.04 0.20 0.50 -0.75 4.32 4.22 1jr5A20 LYS 90 HB2 -0.07 0.02 0.06 -0.04 1.87 1.84 1jr5A20 LYS 90 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.61 1jr5A20 LYS 90 HG2 -0.05 0.00 0.05 -0.04 1.46 1.42 1jr5A20 LYS 90 HG3 -0.07 0.03 0.04 -0.04 1.46 1.42 1jr5A20 LYS 90 HD2 -0.15 0.06 0.06 -0.04 1.69 1.63 1jr5A20 LYS 90 HD3 -0.15 -0.02 0.05 -0.04 1.68 1.52 1jr5A20 LYS 90 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.92 1jr5A20 LYS 90 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88