============================================================================= 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. PHE 2 1.000 31.708 15.989 -12.289 -99.200 -91.000 TYR 38 0.840 4.185 11.812 18.098 -99.200 -91.000 PHE 39 1.000 9.511 12.127 20.480 -99.200 -91.000 TYR 51 0.840 10.363 1.730 10.967 -99.200 -91.000 TYR 69 0.840 10.769 10.989 -13.261 -99.200 -91.000 TYR 95 0.840 0.818 3.908 2.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jrfB1 MET 1 HA -0.33 -0.06 0.13 -0.75 4.52 3.51 3jrfB1 MET 1 HB2 -0.05 0.23 0.08 -0.04 2.15 2.37 3jrfB1 MET 1 HB3 -0.11 -0.09 0.13 -0.04 2.03 1.92 3jrfB1 MET 1 HG2 -0.05 -0.01 0.02 -0.04 2.63 2.55 3jrfB1 MET 1 HG3 -0.03 -0.02 0.03 -0.04 2.56 2.51 3jrfB1 MET 1 HE3 -0.07 -0.00 0.03 -0.04 2.10 2.01 3jrfB1 PHE 2 H -0.22 0.05 0.10 -0.55 8.34 7.71 3jrfB1 PHE 2 HA 0.00 0.17 0.81 -0.75 4.62 4.85 3jrfB1 PHE 2 HB2 -0.00 -0.03 -0.12 -0.04 3.15 2.95 3jrfB1 PHE 2 HB3 -0.00 0.03 0.07 -0.04 3.06 3.12 3jrfB1 PHE 2 HD2 0.00 0.01 0.01 -0.04 7.28 7.25 3jrfB1 PHE 2 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 3jrfB1 PHE 2 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 3jrfB1 GLU 3 H 0.15 0.15 0.10 -0.55 8.60 8.46 3jrfB1 GLU 3 HA 0.06 0.13 0.84 -0.75 4.29 4.57 3jrfB1 GLU 3 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 3jrfB1 GLU 3 HB3 0.04 0.06 0.01 -0.04 1.99 2.05 3jrfB1 GLU 3 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 3jrfB1 GLU 3 HG3 0.04 0.01 -0.08 -0.04 2.34 2.27 3jrfB1 GLN 4 H 0.04 0.10 0.13 -0.55 8.47 8.20 3jrfB1 GLN 4 HA 0.03 0.03 0.35 -0.75 4.36 4.02 3jrfB1 GLN 4 HB2 0.03 0.04 0.11 -0.04 2.15 2.28 3jrfB1 GLN 4 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 3jrfB1 GLN 4 HG2 0.01 -0.10 -0.32 -0.04 2.40 1.96 3jrfB1 GLN 4 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 3jrfB1 GLN 4 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3jrfB1 GLN 4 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 3jrfB1 ARG 5 H 0.01 0.18 0.07 -0.55 8.46 8.16 3jrfB1 ARG 5 HA 0.00 0.09 0.68 -0.75 4.34 4.36 3jrfB1 ARG 5 HB2 -0.00 0.11 -0.03 -0.04 1.90 1.94 3jrfB1 ARG 5 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.83 3jrfB1 ARG 5 HG2 -0.01 -0.06 -0.24 -0.04 1.67 1.32 3jrfB1 ARG 5 HG3 -0.01 -0.02 -0.21 -0.04 1.67 1.40 3jrfB1 ARG 5 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 3jrfB1 ARG 5 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.15 3jrfB1 VAL 6 H 0.00 0.16 0.03 -0.55 8.24 7.88 3jrfB1 VAL 6 HA -0.00 0.12 0.35 -0.75 4.13 3.84 3jrfB1 VAL 6 HB 0.00 -0.10 0.08 -0.04 2.12 2.07 3jrfB1 VAL 6 HG13 0.00 0.03 0.01 -0.04 0.97 0.98 3jrfB1 VAL 6 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 3jrfB1 ASN 7 H -0.00 0.16 0.20 -0.55 8.53 8.34 3jrfB1 ASN 7 HA -0.01 0.16 0.31 -0.75 4.76 4.46 3jrfB1 ASN 7 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.90 3jrfB1 ASN 7 HB3 -0.01 0.06 0.11 -0.04 2.79 2.91 3jrfB1 ASN 7 HD21 -0.01 0.05 0.05 -0.04 7.03 7.08 3jrfB1 ASN 7 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 3jrfB1 SER 8 H -0.00 0.03 -0.16 -0.55 8.46 7.79 3jrfB1 SER 8 HA -0.00 0.02 0.56 -0.75 4.49 4.31 3jrfB1 SER 8 HB2 -0.00 0.06 -0.04 -0.04 3.95 3.93 3jrfB1 SER 8 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 3jrfB1 ASP 9 H -0.01 0.41 -0.26 -0.55 8.40 8.00 3jrfB1 ASP 9 HA -0.01 0.17 0.61 -0.75 4.63 4.65 3jrfB1 ASP 9 HB2 -0.00 0.08 0.03 -0.04 2.71 2.78 3jrfB1 ASP 9 HB3 -0.00 -0.11 -0.07 -0.04 2.70 2.48 3jrfB1 VAL 10 H -0.01 0.20 -0.37 -0.55 8.24 7.52 3jrfB1 VAL 10 HA -0.02 0.10 0.54 -0.75 4.13 4.00 3jrfB1 VAL 10 HB -0.02 0.04 0.10 -0.04 2.12 2.20 3jrfB1 VAL 10 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 3jrfB1 VAL 10 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 3jrfB1 LEU 11 H -0.02 0.19 -0.08 -0.55 8.37 7.92 3jrfB1 LEU 11 HA -0.02 0.21 0.87 -0.75 4.35 4.65 3jrfB1 LEU 11 HB2 -0.02 -0.10 0.20 -0.04 1.64 1.68 3jrfB1 LEU 11 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 3jrfB1 LEU 11 HG -0.03 0.06 -0.22 -0.04 1.64 1.41 3jrfB1 LEU 11 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3jrfB1 LEU 11 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 3jrfB1 THR 12 H -0.02 0.28 0.10 -0.55 8.28 8.10 3jrfB1 THR 12 HA -0.01 0.02 1.06 -0.75 4.39 4.70 3jrfB1 THR 12 HB -0.01 0.16 -0.33 -0.04 4.32 4.10 3jrfB1 THR 12 HG23 -0.01 0.02 -0.54 -0.04 1.22 0.65 3jrfB1 VAL 13 H -0.01 0.50 0.17 -0.55 8.24 8.34 3jrfB1 VAL 13 HA -0.01 0.13 0.66 -0.75 4.13 4.16 3jrfB1 VAL 13 HB -0.01 -0.01 -0.03 -0.04 2.12 2.03 3jrfB1 VAL 13 HG13 -0.01 0.05 0.00 -0.04 0.97 0.97 3jrfB1 VAL 13 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.76 3jrfB1 SER 14 H -0.01 0.13 0.18 -0.55 8.46 8.21 3jrfB1 SER 14 HA -0.00 0.26 1.05 -0.75 4.49 5.04 3jrfB1 SER 14 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 3jrfB1 SER 14 HB3 -0.00 0.04 -0.00 -0.04 3.93 3.92 3jrfB1 THR 15 H -0.00 0.64 0.41 -0.55 8.28 8.78 3jrfB1 THR 15 HA -0.00 0.17 0.86 -0.75 4.39 4.66 3jrfB1 THR 15 HB -0.00 0.05 0.08 -0.04 4.32 4.40 3jrfB1 THR 15 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 3jrfB1 VAL 16 H -0.00 0.21 0.19 -0.55 8.24 8.08 3jrfB1 VAL 16 HA -0.00 0.21 0.78 -0.75 4.13 4.36 3jrfB1 VAL 16 HB -0.00 -0.02 0.08 -0.04 2.12 2.15 3jrfB1 VAL 16 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.86 3jrfB1 VAL 16 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 3jrfB1 ASN 17 H 0.00 0.16 0.16 -0.55 8.53 8.30 3jrfB1 ASN 17 HA 0.00 0.28 0.93 -0.75 4.76 5.22 3jrfB1 ASN 17 HB2 0.00 -0.05 0.17 -0.04 2.88 2.95 3jrfB1 ASN 17 HB3 0.00 0.09 -0.04 -0.04 2.79 2.80 3jrfB1 ASN 17 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 3jrfB1 ASN 17 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 3jrfB1 SER 18 H 0.00 0.18 0.15 -0.55 8.46 8.25 3jrfB1 SER 18 HA 0.00 0.13 0.40 -0.75 4.49 4.27 3jrfB1 SER 18 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 3jrfB1 SER 18 HB3 0.00 0.06 0.08 -0.04 3.93 4.04 3jrfB1 GLN 19 H 0.00 -0.01 -0.36 -0.55 8.47 7.56 3jrfB1 GLN 19 HA 0.00 0.24 0.75 -0.75 4.36 4.59 3jrfB1 GLN 19 HB2 0.00 -0.06 -0.01 -0.04 2.15 2.05 3jrfB1 GLN 19 HB3 0.00 0.07 0.12 -0.04 2.02 2.16 3jrfB1 GLN 19 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 3jrfB1 GLN 19 HG3 0.00 0.08 -0.08 -0.04 2.39 2.35 3jrfB1 GLN 19 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3jrfB1 GLN 19 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 3jrfB1 ASP 20 H 0.00 0.47 -0.37 -0.55 8.40 7.94 3jrfB1 ASP 20 HA 0.00 0.04 0.29 -0.75 4.63 4.21 3jrfB1 ASP 20 HB2 0.00 0.01 -0.33 -0.04 2.71 2.36 3jrfB1 ASP 20 HB3 0.00 0.00 0.24 -0.04 2.70 2.90 3jrfB1 GLN 21 H 0.00 -0.10 -0.18 -0.55 8.47 7.64 3jrfB1 GLN 21 HA 0.00 0.22 0.87 -0.75 4.36 4.70 3jrfB1 GLN 21 HB2 0.00 0.14 -0.17 -0.04 2.15 2.09 3jrfB1 GLN 21 HB3 0.00 -0.13 -0.06 -0.04 2.02 1.80 3jrfB1 GLN 21 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 3jrfB1 GLN 21 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 3jrfB1 GLN 21 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.91 3jrfB1 GLN 21 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 3jrfB1 VAL 22 H 0.00 0.17 0.13 -0.55 8.24 7.99 3jrfB1 VAL 22 HA -0.00 0.27 0.63 -0.75 4.13 4.27 3jrfB1 VAL 22 HB -0.00 -0.03 0.14 -0.04 2.12 2.19 3jrfB1 VAL 22 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 3jrfB1 VAL 22 HG23 -0.00 0.00 0.01 -0.04 0.95 0.91 3jrfB1 THR 23 H -0.00 0.47 0.37 -0.55 8.28 8.57 3jrfB1 THR 23 HA -0.00 0.17 0.78 -0.75 4.39 4.59 3jrfB1 THR 23 HB 0.00 0.02 -0.18 -0.04 4.32 4.13 3jrfB1 THR 23 HG23 -0.00 -0.02 -0.25 -0.04 1.22 0.91 3jrfB1 GLN 24 H -0.00 0.17 0.07 -0.55 8.47 8.15 3jrfB1 GLN 24 HA -0.00 0.36 1.06 -0.75 4.36 5.02 3jrfB1 GLN 24 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.20 3jrfB1 GLN 24 HB3 -0.01 0.06 -0.10 -0.04 2.02 1.93 3jrfB1 GLN 24 HG2 -0.00 -0.09 -0.25 -0.04 2.40 2.02 3jrfB1 GLN 24 HG3 -0.00 0.01 -0.08 -0.04 2.39 2.28 3jrfB1 GLN 24 HE21 -0.01 0.04 -0.24 -0.04 6.97 6.72 3jrfB1 GLN 24 HE22 -0.01 -0.02 -0.22 -0.04 7.69 7.40 3jrfB1 LYS 25 H -0.00 0.17 0.09 -0.55 8.42 8.12 3jrfB1 LYS 25 HA -0.00 0.11 0.63 -0.75 4.32 4.30 3jrfB1 LYS 25 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.92 3jrfB1 LYS 25 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 3jrfB1 LYS 25 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 3jrfB1 LYS 25 HG3 -0.00 0.15 -0.14 -0.04 1.46 1.42 3jrfB1 LYS 25 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 3jrfB1 LYS 25 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 3jrfB1 LYS 25 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 3jrfB1 LYS 25 HE3 -0.00 -0.07 -0.25 -0.04 2.99 2.62 3jrfB1 PRO 26 HA -0.01 0.30 0.73 -0.51 4.44 4.94 3jrfB1 PRO 26 HB2 -0.00 -0.24 0.06 -0.04 2.28 2.05 3jrfB1 PRO 26 HB3 -0.01 0.27 0.25 -0.04 2.02 2.49 3jrfB1 PRO 26 HG2 -0.00 -0.03 0.04 -0.04 2.03 1.99 3jrfB1 PRO 26 HG3 -0.00 0.13 -0.10 -0.04 2.03 2.01 3jrfB1 PRO 26 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 3jrfB1 PRO 26 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 3jrfB1 LEU 27 H -0.01 0.60 0.38 -0.55 8.37 8.78 3jrfB1 LEU 27 HA -0.02 0.07 0.42 -0.75 4.35 4.06 3jrfB1 LEU 27 HB2 -0.02 0.14 0.01 -0.04 1.64 1.72 3jrfB1 LEU 27 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 3jrfB1 LEU 27 HG -0.03 -0.07 -0.11 -0.04 1.64 1.39 3jrfB1 LEU 27 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 3jrfB1 LEU 27 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 3jrfB1 ARG 28 H -0.01 0.20 0.04 -0.55 8.46 8.13 3jrfB1 ARG 28 HA -0.01 0.06 0.47 -0.75 4.34 4.12 3jrfB1 ARG 28 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.87 3jrfB1 ARG 28 HB3 0.00 0.03 -0.09 -0.04 1.80 1.70 3jrfB1 ARG 28 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 3jrfB1 ARG 28 HG3 -0.01 0.02 0.11 -0.04 1.67 1.76 3jrfB1 ARG 28 HD2 -0.00 0.03 0.11 -0.04 3.22 3.31 3jrfB1 ARG 28 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 3jrfB1 ASP 29 H -0.00 0.30 -0.51 -0.55 8.40 7.64 3jrfB1 ASP 29 HA 0.00 -0.00 0.24 -0.75 4.63 4.11 3jrfB1 ASP 29 HB2 -0.00 0.23 0.08 -0.04 2.71 2.98 3jrfB1 ASP 29 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 3jrfB1 SER 30 H -0.01 0.28 -0.12 -0.55 8.46 8.06 3jrfB1 SER 30 HA -0.01 0.02 0.49 -0.75 4.49 4.24 3jrfB1 SER 30 HB2 -0.02 0.13 0.17 -0.04 3.95 4.19 3jrfB1 SER 30 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 3jrfB1 VAL 31 H -0.02 0.53 -0.10 -0.55 8.24 8.10 3jrfB1 VAL 31 HA -0.04 0.02 0.36 -0.75 4.13 3.72 3jrfB1 VAL 31 HB -0.02 0.08 0.20 -0.04 2.12 2.34 3jrfB1 VAL 31 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 3jrfB1 VAL 31 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 3jrfB1 LYS 32 H -0.00 0.71 0.01 -0.55 8.42 8.59 3jrfB1 LYS 32 HA 0.03 -0.04 0.39 -0.75 4.32 3.94 3jrfB1 LYS 32 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 3jrfB1 LYS 32 HB3 0.02 0.03 0.07 -0.04 1.79 1.86 3jrfB1 LYS 32 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 3jrfB1 LYS 32 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 3jrfB1 LYS 32 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 3jrfB1 LYS 32 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 3jrfB1 LYS 32 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3jrfB1 LYS 32 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3jrfB1 GLN 33 H 0.00 0.65 -0.05 -0.55 8.47 8.53 3jrfB1 GLN 33 HA 0.02 -0.06 0.38 -0.75 4.36 3.94 3jrfB1 GLN 33 HB2 -0.00 0.20 0.25 -0.04 2.15 2.56 3jrfB1 GLN 33 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.93 3jrfB1 GLN 33 HG2 0.01 0.01 0.09 -0.04 2.40 2.47 3jrfB1 GLN 33 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 3jrfB1 GLN 33 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3jrfB1 GLN 33 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 3jrfB1 ALA 34 H -0.02 0.63 -0.11 -0.55 8.40 8.36 3jrfB1 ALA 34 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 3jrfB1 ALA 34 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 3jrfB1 LEU 35 H -0.04 0.60 -0.10 -0.55 8.37 8.28 3jrfB1 LEU 35 HA -0.24 0.01 0.60 -0.75 4.35 3.97 3jrfB1 LEU 35 HB2 0.01 0.16 0.21 -0.04 1.64 1.97 3jrfB1 LEU 35 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 3jrfB1 LEU 35 HG -0.10 0.09 0.03 -0.04 1.64 1.61 3jrfB1 LEU 35 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 3jrfB1 LEU 35 HD23 -0.24 -0.02 0.01 -0.04 0.89 0.60 3jrfB1 LYS 36 H 0.04 0.70 0.09 -0.55 8.42 8.70 3jrfB1 LYS 36 HA 0.23 -0.04 0.45 -0.75 4.32 4.20 3jrfB1 LYS 36 HB2 0.09 -0.06 0.10 -0.04 1.87 1.96 3jrfB1 LYS 36 HB3 0.05 0.15 0.19 -0.04 1.79 2.14 3jrfB1 LYS 36 HG2 0.05 0.06 -0.26 -0.04 1.46 1.26 3jrfB1 LYS 36 HG3 0.08 -0.08 -0.04 -0.04 1.46 1.38 3jrfB1 LYS 36 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.66 3jrfB1 LYS 36 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 3jrfB1 LYS 36 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3jrfB1 LYS 36 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 3jrfB1 ASN 37 H 0.02 0.72 -0.15 -0.55 8.53 8.57 3jrfB1 ASN 37 HA 0.03 -0.01 0.44 -0.75 4.76 4.46 3jrfB1 ASN 37 HB2 0.01 0.12 0.08 -0.04 2.88 3.05 3jrfB1 ASN 37 HB3 0.02 0.11 -0.02 -0.04 2.79 2.86 3jrfB1 ASN 37 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3jrfB1 ASN 37 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 3jrfB1 TYR 38 H 0.00 0.32 -0.38 -0.55 8.29 7.68 3jrfB1 TYR 38 HA -0.09 0.07 0.52 -0.75 4.56 4.31 3jrfB1 TYR 38 HB2 -0.17 0.05 0.12 -0.04 3.06 3.01 3jrfB1 TYR 38 HB3 -0.42 0.03 0.26 -0.04 2.98 2.81 3jrfB1 TYR 38 HD2 -0.45 0.02 -0.05 -0.04 7.15 6.62 3jrfB1 TYR 38 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.69 3jrfB1 PHE 39 H -0.13 0.58 0.03 -0.55 8.34 8.27 3jrfB1 PHE 39 HA -0.17 0.03 0.57 -0.75 4.62 4.30 3jrfB1 PHE 39 HB2 0.02 0.09 0.22 -0.04 3.15 3.44 3jrfB1 PHE 39 HB3 -0.01 -0.05 0.04 -0.04 3.06 2.99 3jrfB1 PHE 39 HD2 0.02 0.00 -0.04 -0.04 7.28 7.22 3jrfB1 PHE 39 HE2 0.11 -0.04 -0.04 -0.04 7.38 7.36 3jrfB1 PHE 39 HZ 0.09 -0.05 -0.02 -0.04 7.32 7.30 3jrfB1 ALA 40 H 0.13 0.52 0.05 -0.55 8.40 8.55 3jrfB1 ALA 40 HA 0.04 -0.03 0.42 -0.75 4.34 4.01 3jrfB1 ALA 40 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 3jrfB1 GLN 41 H -0.03 0.32 -0.52 -0.55 8.47 7.69 3jrfB1 GLN 41 HA -0.02 0.05 0.51 -0.75 4.36 4.14 3jrfB1 GLN 41 HB2 -0.02 0.12 0.14 -0.04 2.15 2.35 3jrfB1 GLN 41 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 3jrfB1 GLN 41 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.38 3jrfB1 GLN 41 HG3 -0.02 -0.01 0.15 -0.04 2.39 2.47 3jrfB1 GLN 41 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 3jrfB1 GLN 41 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 3jrfB1 LEU 42 H -0.06 0.50 -0.50 -0.55 8.37 7.77 3jrfB1 LEU 42 HA -0.15 0.12 0.53 -0.75 4.35 4.09 3jrfB1 LEU 42 HB2 -0.28 0.20 0.21 -0.04 1.64 1.74 3jrfB1 LEU 42 HB3 -0.05 -0.07 0.20 -0.04 1.64 1.68 3jrfB1 LEU 42 HG -0.05 -0.15 -0.09 -0.04 1.64 1.31 3jrfB1 LEU 42 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.69 3jrfB1 LEU 42 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 3jrfB1 ASN 43 H -0.02 0.18 0.09 -0.55 8.53 8.23 3jrfB1 ASN 43 HA -0.01 -0.01 0.34 -0.75 4.76 4.32 3jrfB1 ASN 43 HB2 -0.02 0.18 -0.22 -0.04 2.88 2.78 3jrfB1 ASN 43 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.81 3jrfB1 ASN 43 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3jrfB1 ASN 43 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 3jrfB1 GLY 44 H -0.01 0.06 0.01 -0.55 8.43 7.94 3jrfB1 GLY 44 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 3jrfB1 GLY 44 HA3 -0.01 0.02 0.34 -0.51 4.01 3.86 3jrfB1 GLN 45 H -0.02 0.14 -0.46 -0.55 8.47 7.59 3jrfB1 GLN 45 HA 0.00 0.08 0.76 -0.75 4.36 4.45 3jrfB1 GLN 45 HB2 -0.01 0.09 0.05 -0.04 2.15 2.23 3jrfB1 GLN 45 HB3 -0.02 0.09 0.07 -0.04 2.02 2.11 3jrfB1 GLN 45 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 3jrfB1 GLN 45 HG3 0.01 0.06 -0.16 -0.04 2.39 2.26 3jrfB1 GLN 45 HE21 0.01 -0.05 0.07 -0.04 6.97 6.95 3jrfB1 GLN 45 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 3jrfB1 ASP 46 H 0.01 0.11 0.11 -0.55 8.40 8.09 3jrfB1 ASP 46 HA 0.03 0.08 0.41 -0.75 4.63 4.39 3jrfB1 ASP 46 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 3jrfB1 ASP 46 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 3jrfB1 VAL 47 H 0.06 0.22 0.19 -0.55 8.24 8.16 3jrfB1 VAL 47 HA 0.09 0.16 0.79 -0.75 4.13 4.42 3jrfB1 VAL 47 HB 0.14 -0.03 0.06 -0.04 2.12 2.24 3jrfB1 VAL 47 HG13 0.24 -0.04 -0.03 -0.04 0.97 1.09 3jrfB1 VAL 47 HG23 0.12 0.05 -0.10 -0.04 0.95 0.98 3jrfB1 ASN 48 H 0.07 0.15 0.09 -0.55 8.53 8.29 3jrfB1 ASN 48 HA 0.06 0.11 0.42 -0.75 4.76 4.60 3jrfB1 ASN 48 HB2 0.04 0.01 0.21 -0.04 2.88 3.09 3jrfB1 ASN 48 HB3 0.04 0.07 -0.28 -0.04 2.79 2.58 3jrfB1 ASN 48 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 3jrfB1 ASN 48 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 3jrfB1 ASP 49 H 0.07 0.11 0.03 -0.55 8.40 8.06 3jrfB1 ASP 49 HA 0.06 0.11 0.56 -0.75 4.63 4.61 3jrfB1 ASP 49 HB2 0.04 -0.03 0.20 -0.04 2.71 2.87 3jrfB1 ASP 49 HB3 0.04 0.14 0.13 -0.04 2.70 2.97 3jrfB1 LEU 50 H 0.08 0.21 0.06 -0.55 8.37 8.17 3jrfB1 LEU 50 HA -0.03 0.17 0.41 -0.75 4.35 4.15 3jrfB1 LEU 50 HB2 0.11 0.01 0.06 -0.04 1.64 1.78 3jrfB1 LEU 50 HB3 0.10 0.02 0.02 -0.04 1.64 1.74 3jrfB1 LEU 50 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 3jrfB1 LEU 50 HD13 -0.22 0.02 0.01 -0.04 0.93 0.70 3jrfB1 LEU 50 HD23 0.20 0.02 -0.03 -0.04 0.89 1.04 3jrfB1 TYR 51 H 0.17 0.09 -0.05 -0.55 8.29 7.95 3jrfB1 TYR 51 HA -0.01 0.12 0.44 -0.75 4.56 4.36 3jrfB1 TYR 51 HB2 0.01 0.03 0.10 -0.04 3.06 3.16 3jrfB1 TYR 51 HB3 0.01 -0.00 0.08 -0.04 2.98 3.02 3jrfB1 TYR 51 HD2 0.01 0.00 -0.08 -0.04 7.15 7.04 3jrfB1 TYR 51 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 3jrfB1 GLU 52 H 0.13 0.08 -0.21 -0.55 8.60 8.05 3jrfB1 GLU 52 HA 0.03 0.05 0.26 -0.75 4.29 3.88 3jrfB1 GLU 52 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 3jrfB1 GLU 52 HB3 0.04 0.09 -0.05 -0.04 1.99 2.03 3jrfB1 GLU 52 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 3jrfB1 GLU 52 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 3jrfB1 LEU 53 H -0.02 0.21 -0.43 -0.55 8.37 7.58 3jrfB1 LEU 53 HA -0.04 0.07 0.40 -0.75 4.35 4.02 3jrfB1 LEU 53 HB2 -0.06 0.13 0.16 -0.04 1.64 1.84 3jrfB1 LEU 53 HB3 -0.14 0.03 0.13 -0.04 1.64 1.61 3jrfB1 LEU 53 HG -0.10 0.00 -0.01 -0.04 1.64 1.49 3jrfB1 LEU 53 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 3jrfB1 LEU 53 HD23 -0.29 -0.00 -0.05 -0.04 0.89 0.50 3jrfB1 VAL 54 H -0.14 0.49 -0.07 -0.55 8.24 7.97 3jrfB1 VAL 54 HA -0.15 0.07 0.39 -0.75 4.13 3.69 3jrfB1 VAL 54 HB -0.23 0.04 0.24 -0.04 2.12 2.12 3jrfB1 VAL 54 HG13 -0.15 -0.01 -0.14 -0.04 0.97 0.63 3jrfB1 VAL 54 HG23 -0.16 0.03 0.05 -0.04 0.95 0.84 3jrfB1 LEU 55 H -0.28 0.56 0.06 -0.55 8.37 8.17 3jrfB1 LEU 55 HA -0.16 -0.03 0.37 -0.75 4.35 3.78 3jrfB1 LEU 55 HB2 -0.41 0.09 0.10 -0.04 1.64 1.38 3jrfB1 LEU 55 HB3 -0.08 0.07 0.07 -0.04 1.64 1.66 3jrfB1 LEU 55 HG -0.01 -0.05 -0.04 -0.04 1.64 1.51 3jrfB1 LEU 55 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3jrfB1 LEU 55 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 3jrfB1 ALA 56 H -0.03 0.59 -0.31 -0.55 8.40 8.10 3jrfB1 ALA 56 HA 0.13 -0.04 0.50 -0.75 4.34 4.18 3jrfB1 ALA 56 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 3jrfB1 GLU 57 H -0.08 0.50 -0.19 -0.55 8.60 8.28 3jrfB1 GLU 57 HA -0.10 0.02 0.35 -0.75 4.29 3.81 3jrfB1 GLU 57 HB2 -0.09 0.08 0.16 -0.04 2.09 2.20 3jrfB1 GLU 57 HB3 -0.10 -0.00 0.13 -0.04 1.99 1.97 3jrfB1 GLU 57 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.21 3jrfB1 GLU 57 HG3 -0.08 -0.02 0.16 -0.04 2.34 2.36 3jrfB1 VAL 58 H -0.11 0.26 -0.55 -0.55 8.24 7.30 3jrfB1 VAL 58 HA -0.09 0.16 0.90 -0.75 4.13 4.35 3jrfB1 VAL 58 HB -0.10 0.03 -0.01 -0.04 2.12 2.00 3jrfB1 VAL 58 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 3jrfB1 VAL 58 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.69 3jrfB1 GLU 59 H -0.09 0.68 0.22 -0.55 8.60 8.87 3jrfB1 GLU 59 HA -0.06 -0.02 0.48 -0.75 4.29 3.93 3jrfB1 GLU 59 HB2 -0.02 0.15 0.16 -0.04 2.09 2.34 3jrfB1 GLU 59 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 3jrfB1 GLU 59 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 3jrfB1 GLU 59 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 3jrfB1 GLN 60 H -0.37 0.40 -0.22 -0.55 8.47 7.73 3jrfB1 GLN 60 HA -0.49 -0.01 0.26 -0.75 4.36 3.36 3jrfB1 GLN 60 HB2 -0.28 0.12 0.09 -0.04 2.15 2.04 3jrfB1 GLN 60 HB3 -0.25 -0.03 -0.01 -0.04 2.02 1.69 3jrfB1 GLN 60 HG2 -1.32 -0.06 0.05 -0.04 2.40 1.02 3jrfB1 GLN 60 HG3 -1.08 0.11 0.14 -0.04 2.39 1.52 3jrfB1 GLN 60 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.94 3jrfB1 GLN 60 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 3jrfB1 PRO 61 HA -0.07 0.02 0.49 -0.51 4.44 4.37 3jrfB1 PRO 61 HB2 -0.06 0.04 -0.07 -0.04 2.28 2.14 3jrfB1 PRO 61 HB3 -0.06 -0.00 0.08 -0.04 2.02 1.99 3jrfB1 PRO 61 HG2 -0.08 0.13 0.09 -0.04 2.03 2.13 3jrfB1 PRO 61 HG3 -0.09 0.01 0.04 -0.04 2.03 1.94 3jrfB1 PRO 61 HD2 -0.12 0.45 -0.23 -0.04 3.68 3.73 3jrfB1 PRO 61 HD3 -0.17 0.09 -0.10 -0.04 3.65 3.43 3jrfB1 LEU 62 H -0.08 0.51 -0.19 -0.55 8.37 8.05 3jrfB1 LEU 62 HA -0.05 0.02 0.60 -0.75 4.35 4.17 3jrfB1 LEU 62 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 3jrfB1 LEU 62 HB3 -0.05 0.11 0.16 -0.04 1.64 1.82 3jrfB1 LEU 62 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 3jrfB1 LEU 62 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 3jrfB1 LEU 62 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 3jrfB1 LEU 63 H -0.07 0.73 -0.09 -0.55 8.37 8.39 3jrfB1 LEU 63 HA -0.01 -0.03 0.31 -0.75 4.35 3.87 3jrfB1 LEU 63 HB2 -0.04 0.17 0.12 -0.04 1.64 1.84 3jrfB1 LEU 63 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.48 3jrfB1 LEU 63 HG -0.01 0.11 0.02 -0.04 1.64 1.72 3jrfB1 LEU 63 HD13 0.10 -0.03 -0.20 -0.04 0.93 0.76 3jrfB1 LEU 63 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 3jrfB1 ASP 64 H -0.05 0.74 0.05 -0.55 8.40 8.60 3jrfB1 ASP 64 HA -0.01 0.01 0.39 -0.75 4.63 4.26 3jrfB1 ASP 64 HB2 -0.06 0.17 0.15 -0.04 2.71 2.93 3jrfB1 ASP 64 HB3 -0.03 0.03 0.17 -0.04 2.70 2.82 3jrfB1 MET 65 H -0.03 0.74 -0.17 -0.55 8.47 8.47 3jrfB1 MET 65 HA 0.01 -0.03 0.17 -0.75 4.52 3.92 3jrfB1 MET 65 HB2 -0.03 0.25 0.21 -0.04 2.15 2.55 3jrfB1 MET 65 HB3 -0.03 0.01 0.07 -0.04 2.03 2.04 3jrfB1 MET 65 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 3jrfB1 MET 65 HG3 0.00 -0.05 0.04 -0.04 2.56 2.51 3jrfB1 MET 65 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 3jrfB1 VAL 66 H -0.01 0.65 -0.15 -0.55 8.24 8.18 3jrfB1 VAL 66 HA 0.02 -0.01 0.44 -0.75 4.13 3.83 3jrfB1 VAL 66 HB 0.00 0.15 0.14 -0.04 2.12 2.36 3jrfB1 VAL 66 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.80 3jrfB1 VAL 66 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 3jrfB1 MET 67 H 0.02 0.65 -0.13 -0.55 8.47 8.47 3jrfB1 MET 67 HA 0.04 -0.03 0.43 -0.75 4.52 4.20 3jrfB1 MET 67 HB2 0.02 0.17 0.11 -0.04 2.15 2.41 3jrfB1 MET 67 HB3 0.02 -0.06 -0.04 -0.04 2.03 1.90 3jrfB1 MET 67 HG2 0.02 0.12 0.01 -0.04 2.63 2.74 3jrfB1 MET 67 HG3 0.02 0.02 -0.06 -0.04 2.56 2.50 3jrfB1 MET 67 HE3 0.02 0.01 -0.11 -0.04 2.10 1.97 3jrfB1 GLN 68 H 0.03 0.49 -0.02 -0.55 8.47 8.42 3jrfB1 GLN 68 HA 0.02 0.01 0.58 -0.75 4.36 4.22 3jrfB1 GLN 68 HB2 0.04 0.18 0.16 -0.04 2.15 2.49 3jrfB1 GLN 68 HB3 0.04 -0.03 -0.04 -0.04 2.02 1.94 3jrfB1 GLN 68 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 3jrfB1 GLN 68 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 3jrfB1 GLN 68 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 3jrfB1 GLN 68 HE22 0.00 0.03 -0.04 -0.04 7.69 7.63 3jrfB1 TYR 69 H 0.16 0.47 -0.18 -0.55 8.29 8.19 3jrfB1 TYR 69 HA -0.01 0.03 0.48 -0.75 4.56 4.31 3jrfB1 TYR 69 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 3jrfB1 TYR 69 HB3 -0.01 0.15 0.13 -0.04 2.98 3.21 3jrfB1 TYR 69 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 3jrfB1 TYR 69 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 3jrfB1 THR 70 H 0.10 0.40 -0.20 -0.55 8.28 8.04 3jrfB1 THR 70 HA -0.05 0.18 0.76 -0.75 4.39 4.52 3jrfB1 THR 70 HB 0.03 -0.13 0.24 -0.04 4.32 4.41 3jrfB1 THR 70 HG23 0.16 0.03 -0.09 -0.04 1.22 1.28 3jrfB1 ARG 71 H -0.03 0.41 -0.77 -0.55 8.46 7.51 3jrfB1 ARG 71 HA -0.02 0.09 0.31 -0.75 4.34 3.97 3jrfB1 ARG 71 HB2 -0.04 0.00 -0.14 -0.04 1.90 1.69 3jrfB1 ARG 71 HB3 -0.03 -0.04 0.19 -0.04 1.80 1.88 3jrfB1 ARG 71 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.52 3jrfB1 ARG 71 HG3 -0.05 0.05 0.06 -0.04 1.67 1.69 3jrfB1 ARG 71 HD2 -0.15 0.01 0.04 -0.04 3.22 3.08 3jrfB1 ARG 71 HD3 -0.13 0.06 -0.13 -0.04 3.22 2.98 3jrfB1 GLY 72 H 0.01 0.51 -0.34 -0.55 8.43 8.06 3jrfB1 GLY 72 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 3jrfB1 GLY 72 HA3 0.00 0.09 0.63 -0.51 4.01 4.22 3jrfB1 ASN 73 H 0.01 0.75 -0.02 -0.55 8.53 8.71 3jrfB1 ASN 73 HA 0.01 0.06 0.68 -0.75 4.76 4.75 3jrfB1 ASN 73 HB2 -0.00 0.18 0.11 -0.04 2.88 3.12 3jrfB1 ASN 73 HB3 0.01 -0.02 0.22 -0.04 2.79 2.95 3jrfB1 ASN 73 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 3jrfB1 ASN 73 HD22 -0.00 0.13 0.02 -0.04 7.74 7.85 3jrfB1 GLN 74 H 0.01 0.21 0.21 -0.55 8.47 8.36 3jrfB1 GLN 74 HA 0.02 0.14 0.43 -0.75 4.36 4.19 3jrfB1 GLN 74 HB2 0.01 -0.05 0.18 -0.04 2.15 2.24 3jrfB1 GLN 74 HB3 0.01 -0.00 0.01 -0.04 2.02 2.00 3jrfB1 GLN 74 HG2 0.02 0.04 -0.06 -0.04 2.40 2.36 3jrfB1 GLN 74 HG3 0.01 0.14 0.08 -0.04 2.39 2.57 3jrfB1 GLN 74 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3jrfB1 GLN 74 HE22 0.01 0.09 -0.03 -0.04 7.69 7.73 3jrfB1 THR 75 H 0.01 0.15 0.07 -0.55 8.28 7.96 3jrfB1 THR 75 HA 0.01 0.02 0.35 -0.75 4.39 4.01 3jrfB1 THR 75 HB 0.01 0.00 0.08 -0.04 4.32 4.37 3jrfB1 THR 75 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 3jrfB1 ARG 76 H 0.02 0.05 -0.45 -0.55 8.46 7.52 3jrfB1 ARG 76 HA 0.02 0.05 0.37 -0.75 4.34 4.03 3jrfB1 ARG 76 HB2 0.03 0.10 0.09 -0.04 1.90 2.08 3jrfB1 ARG 76 HB3 0.05 0.06 -0.02 -0.04 1.80 1.84 3jrfB1 ARG 76 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.56 3jrfB1 ARG 76 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 3jrfB1 ARG 76 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 3jrfB1 ARG 76 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3jrfB1 ALA 77 H 0.03 0.47 -0.02 -0.55 8.40 8.34 3jrfB1 ALA 77 HA 0.04 0.04 0.40 -0.75 4.34 4.07 3jrfB1 ALA 77 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 3jrfB1 ALA 78 H 0.02 0.83 -0.10 -0.55 8.40 8.60 3jrfB1 ALA 78 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 3jrfB1 ALA 78 HB3 0.01 0.07 -0.03 -0.04 1.41 1.42 3jrfB1 LEU 79 H 0.01 0.61 -0.07 -0.55 8.37 8.38 3jrfB1 LEU 79 HA 0.01 -0.04 0.42 -0.75 4.35 3.99 3jrfB1 LEU 79 HB2 0.02 0.14 0.23 -0.04 1.64 1.98 3jrfB1 LEU 79 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 3jrfB1 LEU 79 HG 0.01 0.03 0.07 -0.04 1.64 1.71 3jrfB1 LEU 79 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3jrfB1 LEU 79 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 3jrfB1 MET 80 H 0.02 0.67 -0.20 -0.55 8.47 8.41 3jrfB1 MET 80 HA 0.00 -0.01 0.39 -0.75 4.52 4.15 3jrfB1 MET 80 HB2 0.04 -0.01 0.07 -0.04 2.15 2.20 3jrfB1 MET 80 HB3 0.02 0.13 0.21 -0.04 2.03 2.35 3jrfB1 MET 80 HG2 -0.03 -0.01 -0.11 -0.04 2.63 2.44 3jrfB1 MET 80 HG3 -0.03 -0.04 0.05 -0.04 2.56 2.50 3jrfB1 MET 80 HE3 -0.40 -0.01 -0.02 -0.04 2.10 1.64 3jrfB1 MET 81 H 0.00 0.43 -0.11 -0.55 8.47 8.24 3jrfB1 MET 81 HA -0.01 0.10 0.66 -0.75 4.52 4.51 3jrfB1 MET 81 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 3jrfB1 MET 81 HB3 -0.00 -0.08 -0.00 -0.04 2.03 1.90 3jrfB1 MET 81 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.53 3jrfB1 MET 81 HG3 -0.01 0.06 -0.05 -0.04 2.56 2.52 3jrfB1 MET 81 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.97 3jrfB1 GLY 82 H 0.00 0.40 -0.23 -0.55 8.43 8.06 3jrfB1 GLY 82 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 3jrfB1 GLY 82 HA3 0.00 0.10 0.69 -0.51 4.01 4.28 3jrfB1 ILE 83 H 0.01 0.38 0.07 -0.55 8.25 8.15 3jrfB1 ILE 83 HA 0.01 0.15 0.92 -0.75 4.18 4.51 3jrfB1 ILE 83 HB 0.01 -0.10 -0.01 -0.04 1.89 1.75 3jrfB1 ILE 83 HG12 0.01 0.05 0.02 -0.04 1.49 1.53 3jrfB1 ILE 83 HG13 0.01 0.02 -0.18 -0.04 1.21 1.02 3jrfB1 ILE 83 HG23 0.01 0.03 -0.28 -0.04 0.93 0.65 3jrfB1 ILE 83 HD13 0.02 0.00 -0.12 -0.04 0.88 0.73 3jrfB1 ASN 84 H 0.01 0.12 0.11 -0.55 8.53 8.23 3jrfB1 ASN 84 HA 0.01 0.11 0.36 -0.75 4.76 4.48 3jrfB1 ASN 84 HB2 0.01 0.13 0.16 -0.04 2.88 3.14 3jrfB1 ASN 84 HB3 0.01 -0.22 0.04 -0.04 2.79 2.57 3jrfB1 ASN 84 HD21 0.00 0.06 0.05 -0.04 7.03 7.10 3jrfB1 ASN 84 HD22 0.00 0.09 0.07 -0.04 7.74 7.86 3jrfB1 ARG 85 H 0.01 0.19 0.17 -0.55 8.46 8.28 3jrfB1 ARG 85 HA 0.01 0.16 0.42 -0.75 4.34 4.17 3jrfB1 ARG 85 HB2 0.01 0.08 0.12 -0.04 1.90 2.06 3jrfB1 ARG 85 HB3 0.01 -0.00 0.11 -0.04 1.80 1.87 3jrfB1 ARG 85 HG2 0.01 0.02 -0.16 -0.04 1.67 1.50 3jrfB1 ARG 85 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 3jrfB1 ARG 85 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 3jrfB1 ARG 85 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 3jrfB1 GLY 86 H 0.01 0.08 -0.20 -0.55 8.43 7.77 3jrfB1 GLY 86 HA2 0.01 0.14 0.39 -0.51 4.01 4.03 3jrfB1 GLY 86 HA3 0.00 0.10 0.25 -0.51 4.01 3.86 3jrfB1 THR 87 H 0.01 0.18 -0.28 -0.55 8.28 7.64 3jrfB1 THR 87 HA 0.01 0.14 0.53 -0.75 4.39 4.31 3jrfB1 THR 87 HB 0.01 0.05 0.06 -0.04 4.32 4.40 3jrfB1 THR 87 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 3jrfB1 LEU 88 H 0.01 0.31 -0.37 -0.55 8.37 7.78 3jrfB1 LEU 88 HA 0.03 0.09 0.40 -0.75 4.35 4.11 3jrfB1 LEU 88 HB2 0.02 0.06 0.00 -0.04 1.64 1.68 3jrfB1 LEU 88 HB3 0.02 0.14 0.06 -0.04 1.64 1.82 3jrfB1 LEU 88 HG 0.02 -0.01 -0.41 -0.04 1.64 1.20 3jrfB1 LEU 88 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 3jrfB1 LEU 88 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 3jrfB1 ARG 89 H 0.01 0.21 -0.42 -0.55 8.46 7.71 3jrfB1 ARG 89 HA 0.02 0.07 0.37 -0.75 4.34 4.04 3jrfB1 ARG 89 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 3jrfB1 ARG 89 HB3 0.01 0.08 0.19 -0.04 1.80 2.04 3jrfB1 ARG 89 HG2 0.00 0.05 -0.18 -0.04 1.67 1.50 3jrfB1 ARG 89 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 3jrfB1 ARG 89 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 3jrfB1 ARG 89 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3jrfB1 LYS 90 H 0.01 0.28 -0.30 -0.55 8.42 7.85 3jrfB1 LYS 90 HA -0.01 0.05 0.47 -0.75 4.32 4.08 3jrfB1 LYS 90 HB2 -0.01 0.03 0.11 -0.04 1.87 1.97 3jrfB1 LYS 90 HB3 -0.00 0.02 0.22 -0.04 1.79 1.98 3jrfB1 LYS 90 HG2 -0.03 0.02 -0.35 -0.04 1.46 1.05 3jrfB1 LYS 90 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.37 3jrfB1 LYS 90 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 3jrfB1 LYS 90 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3jrfB1 LYS 90 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3jrfB1 LYS 90 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 3jrfB1 LYS 91 H 0.01 0.69 -0.08 -0.55 8.42 8.49 3jrfB1 LYS 91 HA -0.04 0.01 0.46 -0.75 4.32 4.00 3jrfB1 LYS 91 HB2 0.05 0.10 0.12 -0.04 1.87 2.11 3jrfB1 LYS 91 HB3 0.14 -0.01 -0.12 -0.04 1.79 1.76 3jrfB1 LYS 91 HG2 0.11 -0.03 -0.00 -0.04 1.46 1.50 3jrfB1 LYS 91 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 3jrfB1 LYS 91 HD2 0.03 0.05 -0.12 -0.04 1.69 1.61 3jrfB1 LYS 91 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 3jrfB1 LYS 91 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.89 3jrfB1 LYS 91 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3jrfB1 LEU 92 H 0.03 0.36 -0.52 -0.55 8.37 7.70 3jrfB1 LEU 92 HA 0.11 0.05 0.22 -0.75 4.35 3.98 3jrfB1 LEU 92 HB2 0.03 0.11 0.10 -0.04 1.64 1.83 3jrfB1 LEU 92 HB3 0.04 -0.10 -0.21 -0.04 1.64 1.32 3jrfB1 LEU 92 HG 0.04 0.13 -0.04 -0.04 1.64 1.73 3jrfB1 LEU 92 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 3jrfB1 LEU 92 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 3jrfB1 LYS 93 H 0.00 0.46 -0.19 -0.55 8.42 8.13 3jrfB1 LYS 93 HA 0.00 -0.06 0.49 -0.75 4.32 4.00 3jrfB1 LYS 93 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 3jrfB1 LYS 93 HB3 -0.03 0.09 0.15 -0.04 1.79 1.97 3jrfB1 LYS 93 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 3jrfB1 LYS 93 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 3jrfB1 LYS 93 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 3jrfB1 LYS 93 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 3jrfB1 LYS 93 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3jrfB1 LYS 93 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3jrfB1 LYS 94 H -0.09 0.47 -0.10 -0.55 8.42 8.15 3jrfB1 LYS 94 HA -0.14 -0.01 0.39 -0.75 4.32 3.80 3jrfB1 LYS 94 HB2 -0.21 -0.02 0.11 -0.04 1.87 1.71 3jrfB1 LYS 94 HB3 -0.43 0.25 0.11 -0.04 1.79 1.68 3jrfB1 LYS 94 HG2 -0.87 0.04 -0.32 -0.04 1.46 0.26 3jrfB1 LYS 94 HG3 -0.30 -0.05 0.02 -0.04 1.46 1.09 3jrfB1 LYS 94 HD2 -0.24 -0.05 -0.02 -0.04 1.69 1.35 3jrfB1 LYS 94 HD3 -0.63 0.02 -0.03 -0.04 1.68 1.00 3jrfB1 LYS 94 HE2 -0.40 0.03 -0.05 -0.04 2.99 2.53 3jrfB1 LYS 94 HE3 -0.16 -0.03 -0.02 -0.04 2.99 2.73 3jrfB1 TYR 95 H -0.03 0.31 -0.35 -0.55 8.29 7.67 3jrfB1 TYR 95 HA -0.01 0.19 0.92 -0.75 4.56 4.91 3jrfB1 TYR 95 HB2 -0.01 0.01 0.00 -0.04 3.06 3.02 3jrfB1 TYR 95 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.05 3jrfB1 TYR 95 HD2 -0.01 0.07 -0.03 -0.04 7.15 7.14 3jrfB1 TYR 95 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.72 3jrfB1 GLY 96 H 0.03 0.45 -0.29 -0.55 8.43 8.07 3jrfB1 GLY 96 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 3jrfB1 GLY 96 HA3 0.04 0.04 0.41 -0.51 4.01 3.98 3jrfB1 MET 97 H 0.06 0.60 0.03 -0.55 8.47 8.62 3jrfB1 MET 97 HA 0.03 0.23 0.76 -0.75 4.52 4.78 3jrfB1 MET 97 HB2 0.05 -0.06 -0.02 -0.04 2.15 2.08 3jrfB1 MET 97 HB3 0.03 -0.01 0.08 -0.04 2.03 2.08 3jrfB1 MET 97 HG2 0.04 0.10 -0.21 -0.04 2.63 2.52 3jrfB1 MET 97 HG3 0.12 -0.02 -0.27 -0.04 2.56 2.35 3jrfB1 MET 97 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 3jrfB1 ASN 98 H 0.02 0.05 -0.30 -0.55 8.53 7.75 3jrfB1 ASN 98 HA 0.02 0.25 0.65 -0.75 4.76 4.92 3jrfB1 ASN 98 HB2 0.01 0.01 0.00 -0.04 2.88 2.86 3jrfB1 ASN 98 HB3 0.02 -0.03 -0.17 -0.04 2.79 2.56 3jrfB1 ASN 98 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 3jrfB1 ASN 98 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70