============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 -11.670 -10.697 -1.494 -99.200 -91.000 PHE 60 1.000 -0.176 -2.335 -4.850 -99.200 -91.000 HIS 71 0.900 -10.375 8.841 -5.947 -99.200 -91.000 HIS 72 0.900 -14.651 7.161 -6.439 -99.200 -91.000 HIS 73 0.900 -12.643 15.928 -8.135 -99.200 -91.000 HIS 74 0.900 -18.354 14.240 -4.441 -99.200 -91.000 HIS 75 0.900 -17.056 17.987 -14.065 -99.200 -91.000 HIS 76 0.900 -21.930 21.296 -7.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jr2A3 MET 1 HA 0.01 -0.04 0.21 -0.75 4.52 3.95 2jr2A3 MET 1 HB2 0.01 -0.03 0.02 -0.04 2.15 2.10 2jr2A3 MET 1 HB3 0.01 0.04 -0.10 -0.04 2.03 1.94 2jr2A3 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2jr2A3 MET 1 HG3 0.01 0.00 -0.00 -0.04 2.56 2.53 2jr2A3 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jr2A3 PRO 2 HA 0.00 0.05 0.49 -0.51 4.44 4.48 2jr2A3 PRO 2 HB2 0.01 -0.12 0.05 -0.04 2.28 2.18 2jr2A3 PRO 2 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2jr2A3 PRO 2 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 2jr2A3 PRO 2 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2jr2A3 PRO 2 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2jr2A3 PRO 2 HD3 0.01 0.18 0.16 -0.04 3.65 3.95 2jr2A3 ILE 3 H 0.00 0.14 0.12 -0.55 8.25 7.97 2jr2A3 ILE 3 HA 0.01 0.17 0.38 -0.75 4.18 3.99 2jr2A3 ILE 3 HB -0.00 0.01 0.20 -0.04 1.89 2.06 2jr2A3 ILE 3 HG12 -0.00 -0.03 0.13 -0.04 1.49 1.56 2jr2A3 ILE 3 HG13 -0.00 -0.02 0.06 -0.04 1.21 1.21 2jr2A3 ILE 3 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 2jr2A3 ILE 3 HD13 -0.00 0.00 0.05 -0.04 0.88 0.89 2jr2A3 VAL 4 H 0.00 0.51 -0.65 -0.55 8.24 7.56 2jr2A3 VAL 4 HA -0.02 0.23 0.89 -0.75 4.13 4.48 2jr2A3 VAL 4 HB -0.00 -0.22 0.17 -0.04 2.12 2.03 2jr2A3 VAL 4 HG13 -0.02 -0.03 -0.00 -0.04 0.97 0.88 2jr2A3 VAL 4 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.73 2jr2A3 SER 5 H 0.00 0.11 0.09 -0.55 8.46 8.11 2jr2A3 SER 5 HA 0.03 0.01 0.27 -0.75 4.49 4.05 2jr2A3 SER 5 HB2 0.06 0.17 -0.12 -0.04 3.95 4.01 2jr2A3 SER 5 HB3 0.10 -0.03 0.14 -0.04 3.93 4.10 2jr2A3 LYS 6 H -0.03 -0.01 -0.30 -0.55 8.42 7.53 2jr2A3 LYS 6 HA -0.28 0.12 0.41 -0.75 4.32 3.82 2jr2A3 LYS 6 HB2 -0.06 -0.06 0.13 -0.04 1.87 1.84 2jr2A3 LYS 6 HB3 -0.12 0.04 0.02 -0.04 1.79 1.69 2jr2A3 LYS 6 HG2 -0.10 0.14 -0.07 -0.04 1.46 1.39 2jr2A3 LYS 6 HG3 -0.05 -0.13 -0.09 -0.04 1.46 1.14 2jr2A3 LYS 6 HD2 -0.07 0.02 -0.00 -0.04 1.69 1.60 2jr2A3 LYS 6 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 2jr2A3 LYS 6 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2jr2A3 LYS 6 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 2jr2A3 TYR 7 H -0.61 0.29 0.34 -0.55 8.29 7.75 2jr2A3 TYR 7 HA 0.01 0.06 0.60 -0.75 4.56 4.47 2jr2A3 TYR 7 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 2jr2A3 TYR 7 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 2jr2A3 TYR 7 HD2 0.01 0.05 -0.11 -0.04 7.15 7.06 2jr2A3 TYR 7 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2jr2A3 SER 8 H 0.14 0.10 0.19 -0.55 8.46 8.34 2jr2A3 SER 8 HA 0.07 0.29 0.88 -0.75 4.49 4.97 2jr2A3 SER 8 HB2 0.06 -0.11 0.11 -0.04 3.95 3.96 2jr2A3 SER 8 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 2jr2A3 ASN 9 H 0.06 0.25 0.17 -0.55 8.53 8.47 2jr2A3 ASN 9 HA 0.10 0.12 0.36 -0.75 4.76 4.58 2jr2A3 ASN 9 HB2 0.04 0.00 0.12 -0.04 2.88 3.00 2jr2A3 ASN 9 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 2jr2A3 ASN 9 HD21 0.04 0.01 0.03 -0.04 7.03 7.06 2jr2A3 ASN 9 HD22 0.04 0.05 0.02 -0.04 7.74 7.82 2jr2A3 GLU 10 H 0.04 0.08 -0.23 -0.55 8.60 7.94 2jr2A3 GLU 10 HA 0.02 0.12 0.41 -0.75 4.29 4.09 2jr2A3 GLU 10 HB2 0.03 -0.03 0.04 -0.04 2.09 2.08 2jr2A3 GLU 10 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 2jr2A3 GLU 10 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 2jr2A3 GLU 10 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2jr2A3 ARG 11 H 0.05 0.18 -0.28 -0.55 8.46 7.85 2jr2A3 ARG 11 HA 0.01 0.10 0.49 -0.75 4.34 4.19 2jr2A3 ARG 11 HB2 0.04 -0.04 0.11 -0.04 1.90 1.98 2jr2A3 ARG 11 HB3 0.06 0.12 0.12 -0.04 1.80 2.05 2jr2A3 ARG 11 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.52 2jr2A3 ARG 11 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 2jr2A3 ARG 11 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 2jr2A3 ARG 11 HD3 0.05 0.02 -0.00 -0.04 3.22 3.25 2jr2A3 VAL 12 H 0.03 0.31 -0.17 -0.55 8.24 7.85 2jr2A3 VAL 12 HA -0.09 0.06 0.39 -0.75 4.13 3.74 2jr2A3 VAL 12 HB 0.03 0.14 0.19 -0.04 2.12 2.44 2jr2A3 VAL 12 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 2jr2A3 VAL 12 HG23 0.00 0.06 -0.04 -0.04 0.95 0.93 2jr2A3 GLU 13 H 0.02 0.53 -0.13 -0.55 8.60 8.48 2jr2A3 GLU 13 HA 0.02 0.06 0.45 -0.75 4.29 4.06 2jr2A3 GLU 13 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 2jr2A3 GLU 13 HB3 0.02 0.08 0.07 -0.04 1.99 2.12 2jr2A3 GLU 13 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 2jr2A3 GLU 13 HG3 0.04 -0.00 0.07 -0.04 2.34 2.41 2jr2A3 LYS 14 H 0.01 0.33 -0.34 -0.55 8.42 7.86 2jr2A3 LYS 14 HA 0.01 0.02 0.50 -0.75 4.32 4.09 2jr2A3 LYS 14 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 2jr2A3 LYS 14 HB3 0.00 0.15 0.24 -0.04 1.79 2.14 2jr2A3 LYS 14 HG2 0.00 -0.02 -0.22 -0.04 1.46 1.17 2jr2A3 LYS 14 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2jr2A3 LYS 14 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2jr2A3 LYS 14 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2jr2A3 LYS 14 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2jr2A3 LYS 14 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2jr2A3 ILE 15 H -0.01 0.63 -0.13 -0.55 8.25 8.18 2jr2A3 ILE 15 HA -0.01 0.01 0.42 -0.75 4.18 3.85 2jr2A3 ILE 15 HB -0.04 0.15 0.14 -0.04 1.89 2.10 2jr2A3 ILE 15 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.39 2jr2A3 ILE 15 HG13 -0.04 0.33 0.13 -0.04 1.21 1.59 2jr2A3 ILE 15 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2jr2A3 ILE 15 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.69 2jr2A3 ILE 16 H -0.00 0.40 -0.22 -0.55 8.25 7.87 2jr2A3 ILE 16 HA 0.01 0.03 0.47 -0.75 4.18 3.93 2jr2A3 ILE 16 HB 0.02 0.16 0.19 -0.04 1.89 2.22 2jr2A3 ILE 16 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 2jr2A3 ILE 16 HG13 0.01 0.33 0.15 -0.04 1.21 1.66 2jr2A3 ILE 16 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2jr2A3 ILE 16 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 2jr2A3 GLN 17 H 0.01 0.64 -0.11 -0.55 8.47 8.46 2jr2A3 GLN 17 HA 0.02 0.00 0.45 -0.75 4.36 4.08 2jr2A3 GLN 17 HB2 0.02 0.02 0.14 -0.04 2.15 2.28 2jr2A3 GLN 17 HB3 0.01 0.15 0.23 -0.04 2.02 2.37 2jr2A3 GLN 17 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 2jr2A3 GLN 17 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.18 2jr2A3 GLN 17 HE21 0.01 -0.08 0.08 -0.04 6.97 6.94 2jr2A3 GLN 17 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2jr2A3 ASP 18 H 0.00 0.74 -0.07 -0.55 8.40 8.53 2jr2A3 ASP 18 HA 0.00 -0.01 0.39 -0.75 4.63 4.26 2jr2A3 ASP 18 HB2 -0.00 0.12 0.22 -0.04 2.71 3.01 2jr2A3 ASP 18 HB3 -0.00 0.02 0.01 -0.04 2.70 2.68 2jr2A3 LEU 19 H 0.00 0.65 -0.18 -0.55 8.37 8.30 2jr2A3 LEU 19 HA 0.00 0.01 0.48 -0.75 4.35 4.08 2jr2A3 LEU 19 HB2 0.01 0.16 0.19 -0.04 1.64 1.95 2jr2A3 LEU 19 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 2jr2A3 LEU 19 HG -0.00 0.29 0.11 -0.04 1.64 1.99 2jr2A3 LEU 19 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 2jr2A3 LEU 19 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2jr2A3 LEU 20 H 0.01 0.57 -0.12 -0.55 8.37 8.28 2jr2A3 LEU 20 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2jr2A3 LEU 20 HB2 0.01 0.14 0.21 -0.04 1.64 1.96 2jr2A3 LEU 20 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 2jr2A3 LEU 20 HG 0.01 0.39 0.10 -0.04 1.64 2.10 2jr2A3 LEU 20 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2jr2A3 LEU 20 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 2jr2A3 ASP 21 H 0.01 0.70 -0.13 -0.55 8.40 8.44 2jr2A3 ASP 21 HA 0.01 0.00 0.43 -0.75 4.63 4.32 2jr2A3 ASP 21 HB2 0.00 0.17 0.17 -0.04 2.71 3.02 2jr2A3 ASP 21 HB3 0.00 -0.04 -0.00 -0.04 2.70 2.62 2jr2A3 VAL 22 H 0.00 0.43 -0.30 -0.55 8.24 7.83 2jr2A3 VAL 22 HA 0.00 0.02 0.48 -0.75 4.13 3.88 2jr2A3 VAL 22 HB 0.00 0.21 0.22 -0.04 2.12 2.50 2jr2A3 VAL 22 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 2jr2A3 VAL 22 HG23 0.00 0.08 0.08 -0.04 0.95 1.07 2jr2A3 LEU 23 H 0.00 0.52 -0.10 -0.55 8.37 8.25 2jr2A3 LEU 23 HA 0.00 -0.00 0.36 -0.75 4.35 3.95 2jr2A3 LEU 23 HB2 0.00 0.16 0.16 -0.04 1.64 1.93 2jr2A3 LEU 23 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 2jr2A3 LEU 23 HG 0.00 0.29 0.08 -0.04 1.64 1.98 2jr2A3 LEU 23 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2jr2A3 LEU 23 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2jr2A3 VAL 24 H 0.00 0.50 -0.22 -0.55 8.24 7.98 2jr2A3 VAL 24 HA 0.00 0.05 0.62 -0.75 4.13 4.05 2jr2A3 VAL 24 HB 0.00 0.08 0.11 -0.04 2.12 2.27 2jr2A3 VAL 24 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2jr2A3 VAL 24 HG23 0.01 0.05 0.02 -0.04 0.95 0.99 2jr2A3 LYS 25 H 0.00 0.52 -0.13 -0.55 8.42 8.26 2jr2A3 LYS 25 HA 0.00 -0.00 0.44 -0.75 4.32 4.00 2jr2A3 LYS 25 HB2 0.00 0.08 0.16 -0.04 1.87 2.06 2jr2A3 LYS 25 HB3 0.00 0.10 0.23 -0.04 1.79 2.09 2jr2A3 LYS 25 HG2 0.00 -0.00 -0.15 -0.04 1.46 1.27 2jr2A3 LYS 25 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2jr2A3 LYS 25 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2jr2A3 LYS 25 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2jr2A3 LYS 25 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 2jr2A3 LYS 25 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 2jr2A3 GLU 26 H 0.00 0.44 -0.24 -0.55 8.60 8.26 2jr2A3 GLU 26 HA 0.00 0.09 0.60 -0.75 4.29 4.23 2jr2A3 GLU 26 HB2 0.00 -0.01 -0.04 -0.04 2.09 2.01 2jr2A3 GLU 26 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 2jr2A3 GLU 26 HG2 0.00 0.29 0.06 -0.04 2.34 2.65 2jr2A3 GLU 26 HG3 0.00 -0.08 -0.03 -0.04 2.34 2.19 2jr2A3 GLU 27 H 0.00 0.04 -0.57 -0.55 8.60 7.52 2jr2A3 GLU 27 HA 0.00 0.01 0.44 -0.75 4.29 3.98 2jr2A3 GLU 27 HB2 0.00 0.15 0.02 -0.04 2.09 2.23 2jr2A3 GLU 27 HB3 0.00 -0.11 0.20 -0.04 1.99 2.05 2jr2A3 GLU 27 HG2 0.00 -0.09 0.09 -0.04 2.34 2.30 2jr2A3 GLU 27 HG3 0.00 0.34 -0.04 -0.04 2.34 2.59 2jr2A3 VAL 28 H 0.00 0.44 0.14 -0.55 8.24 8.27 2jr2A3 VAL 28 HA 0.00 0.15 0.71 -0.75 4.13 4.24 2jr2A3 VAL 28 HB 0.00 -0.15 0.07 -0.04 2.12 2.00 2jr2A3 VAL 28 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2jr2A3 VAL 28 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 2jr2A3 THR 29 H 0.00 0.06 0.16 -0.55 8.28 7.95 2jr2A3 THR 29 HA 0.00 0.31 0.79 -0.75 4.39 4.74 2jr2A3 THR 29 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 2jr2A3 THR 29 HG23 0.00 0.05 0.03 -0.04 1.22 1.26 2jr2A3 PRO 30 HA -0.00 0.13 0.42 -0.51 4.44 4.48 2jr2A3 PRO 30 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 2jr2A3 PRO 30 HB3 -0.01 0.09 0.09 -0.04 2.02 2.16 2jr2A3 PRO 30 HG2 -0.00 0.08 0.11 -0.04 2.03 2.17 2jr2A3 PRO 30 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 2jr2A3 PRO 30 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 2jr2A3 PRO 30 HD3 -0.00 0.26 0.24 -0.04 3.65 4.10 2jr2A3 ASP 31 H -0.00 0.17 -0.10 -0.55 8.40 7.91 2jr2A3 ASP 31 HA -0.00 0.12 0.40 -0.75 4.63 4.39 2jr2A3 ASP 31 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 2jr2A3 ASP 31 HB3 -0.00 0.06 0.01 -0.04 2.70 2.74 2jr2A3 LEU 32 H 0.00 0.03 -0.26 -0.55 8.37 7.59 2jr2A3 LEU 32 HA 0.00 0.09 0.42 -0.75 4.35 4.10 2jr2A3 LEU 32 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 2jr2A3 LEU 32 HB3 0.00 -0.03 0.17 -0.04 1.64 1.75 2jr2A3 LEU 32 HG 0.00 0.03 -0.18 -0.04 1.64 1.45 2jr2A3 LEU 32 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 2jr2A3 LEU 32 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 2jr2A3 ALA 33 H 0.00 0.68 -0.17 -0.55 8.40 8.37 2jr2A3 ALA 33 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2jr2A3 ALA 33 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 2jr2A3 LEU 34 H 0.00 0.56 -0.17 -0.55 8.37 8.22 2jr2A3 LEU 34 HA 0.01 0.01 0.37 -0.75 4.35 3.99 2jr2A3 LEU 34 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 2jr2A3 LEU 34 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 2jr2A3 LEU 34 HG -0.00 0.31 0.12 -0.04 1.64 2.03 2jr2A3 LEU 34 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2jr2A3 LEU 34 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 2jr2A3 MET 35 H 0.00 0.46 -0.18 -0.55 8.47 8.20 2jr2A3 MET 35 HA 0.01 0.01 0.38 -0.75 4.52 4.17 2jr2A3 MET 35 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2jr2A3 MET 35 HB3 0.00 0.10 0.15 -0.04 2.03 2.24 2jr2A3 MET 35 HG2 0.00 0.00 -0.14 -0.04 2.63 2.45 2jr2A3 MET 35 HG3 0.00 -0.03 0.06 -0.04 2.56 2.55 2jr2A3 MET 35 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2jr2A3 CYS 36 H 0.01 0.55 -0.19 -0.55 8.50 8.31 2jr2A3 CYS 36 HA 0.00 0.03 0.48 -0.75 4.58 4.34 2jr2A3 CYS 36 HB2 0.00 0.08 0.17 -0.04 2.97 3.18 2jr2A3 CYS 36 HB3 0.00 -0.04 0.03 -0.04 2.97 2.92 2jr2A3 LEU 37 H 0.01 0.77 0.04 -0.55 8.37 8.65 2jr2A3 LEU 37 HA 0.01 -0.00 0.41 -0.75 4.35 4.01 2jr2A3 LEU 37 HB2 0.03 0.08 0.16 -0.04 1.64 1.86 2jr2A3 LEU 37 HB3 0.05 -0.05 0.02 -0.04 1.64 1.61 2jr2A3 LEU 37 HG 0.01 0.17 0.09 -0.04 1.64 1.87 2jr2A3 LEU 37 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.78 2jr2A3 LEU 37 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 2jr2A3 GLY 38 H 0.02 0.73 -0.17 -0.55 8.43 8.46 2jr2A3 GLY 38 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 2jr2A3 GLY 38 HA3 0.03 0.10 0.32 -0.51 4.01 3.94 2jr2A3 ASN 39 H 0.01 0.48 -0.18 -0.55 8.53 8.29 2jr2A3 ASN 39 HA -0.01 0.02 0.44 -0.75 4.76 4.46 2jr2A3 ASN 39 HB2 -0.00 0.13 0.17 -0.04 2.88 3.14 2jr2A3 ASN 39 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 2jr2A3 ASN 39 HD21 0.00 0.60 0.21 -0.04 7.03 7.80 2jr2A3 ASN 39 HD22 0.00 -0.10 0.04 -0.04 7.74 7.64 2jr2A3 ALA 40 H -0.01 0.52 -0.20 -0.55 8.40 8.17 2jr2A3 ALA 40 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2jr2A3 ALA 40 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2jr2A3 VAL 41 H -0.03 0.75 -0.03 -0.55 8.24 8.38 2jr2A3 VAL 41 HA -0.15 -0.00 0.48 -0.75 4.13 3.71 2jr2A3 VAL 41 HB -0.07 0.15 0.18 -0.04 2.12 2.34 2jr2A3 VAL 41 HG13 -0.59 -0.02 -0.08 -0.04 0.97 0.24 2jr2A3 VAL 41 HG23 0.01 0.08 0.04 -0.04 0.95 1.04 2jr2A3 THR 42 H -0.05 0.62 -0.13 -0.55 8.28 8.17 2jr2A3 THR 42 HA -0.06 -0.02 0.32 -0.75 4.39 3.87 2jr2A3 THR 42 HB -0.02 0.11 0.13 -0.04 4.32 4.49 2jr2A3 THR 42 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2jr2A3 ASN 43 H -0.04 0.36 -0.56 -0.55 8.53 7.75 2jr2A3 ASN 43 HA -0.03 0.05 0.56 -0.75 4.76 4.58 2jr2A3 ASN 43 HB2 -0.02 0.04 0.13 -0.04 2.88 2.98 2jr2A3 ASN 43 HB3 -0.03 0.17 0.20 -0.04 2.79 3.09 2jr2A3 ASN 43 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 2jr2A3 ASN 43 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 2jr2A3 ILE 44 H -0.06 0.48 -0.01 -0.55 8.25 8.10 2jr2A3 ILE 44 HA -0.04 0.05 0.43 -0.75 4.18 3.86 2jr2A3 ILE 44 HB -0.11 0.08 0.18 -0.04 1.89 2.00 2jr2A3 ILE 44 HG12 -0.06 0.32 0.15 -0.04 1.49 1.87 2jr2A3 ILE 44 HG13 -0.06 -0.06 0.02 -0.04 1.21 1.06 2jr2A3 ILE 44 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2jr2A3 ILE 44 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.77 2jr2A3 ILE 45 H -0.09 0.66 -0.09 -0.55 8.25 8.18 2jr2A3 ILE 45 HA -0.07 0.02 0.39 -0.75 4.18 3.77 2jr2A3 ILE 45 HB -0.08 0.08 0.02 -0.04 1.89 1.88 2jr2A3 ILE 45 HG12 -0.16 -0.06 -0.04 -0.04 1.49 1.18 2jr2A3 ILE 45 HG13 -0.20 0.27 0.04 -0.04 1.21 1.28 2jr2A3 ILE 45 HG23 -0.05 -0.03 0.04 -0.04 0.93 0.84 2jr2A3 ILE 45 HD13 -0.23 -0.03 -0.08 -0.04 0.88 0.49 2jr2A3 ALA 46 H -0.04 0.26 -0.76 -0.55 8.40 7.31 2jr2A3 ALA 46 HA -0.02 0.05 0.55 -0.75 4.34 4.16 2jr2A3 ALA 46 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 2jr2A3 GLN 47 H -0.03 0.32 -0.51 -0.55 8.47 7.71 2jr2A3 GLN 47 HA -0.01 0.08 0.56 -0.75 4.36 4.23 2jr2A3 GLN 47 HB2 -0.02 0.17 0.11 -0.04 2.15 2.37 2jr2A3 GLN 47 HB3 -0.01 -0.09 0.12 -0.04 2.02 2.00 2jr2A3 GLN 47 HG2 -0.02 -0.06 0.00 -0.04 2.40 2.29 2jr2A3 GLN 47 HG3 -0.02 0.26 0.09 -0.04 2.39 2.67 2jr2A3 GLN 47 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 2jr2A3 GLN 47 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.66 2jr2A3 VAL 48 H -0.02 0.20 -0.40 -0.55 8.24 7.47 2jr2A3 VAL 48 HA -0.01 0.19 0.87 -0.75 4.13 4.42 2jr2A3 VAL 48 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 2jr2A3 VAL 48 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 2jr2A3 VAL 48 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 2jr2A3 PRO 49 HA -0.00 0.11 0.47 -0.51 4.44 4.51 2jr2A3 PRO 49 HB2 -0.00 -0.17 0.05 -0.04 2.28 2.12 2jr2A3 PRO 49 HB3 -0.00 0.11 0.15 -0.04 2.02 2.24 2jr2A3 PRO 49 HG2 -0.00 -0.07 0.13 -0.04 2.03 2.05 2jr2A3 PRO 49 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 2jr2A3 PRO 49 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 2jr2A3 PRO 49 HD3 -0.00 0.23 0.18 -0.04 3.65 4.02 2jr2A3 GLU 50 H -0.00 0.22 0.22 -0.55 8.60 8.49 2jr2A3 GLU 50 HA -0.00 0.13 0.33 -0.75 4.29 3.99 2jr2A3 GLU 50 HB2 -0.00 0.01 0.11 -0.04 2.09 2.17 2jr2A3 GLU 50 HB3 -0.00 0.12 0.15 -0.04 1.99 2.22 2jr2A3 GLU 50 HG2 -0.00 -0.12 0.15 -0.04 2.34 2.32 2jr2A3 GLU 50 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 2jr2A3 SER 51 H -0.00 0.06 -0.36 -0.55 8.46 7.61 2jr2A3 SER 51 HA 0.00 0.11 0.49 -0.75 4.49 4.34 2jr2A3 SER 51 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 2jr2A3 SER 51 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2jr2A3 LYS 52 H 0.00 0.33 -0.16 -0.55 8.42 8.04 2jr2A3 LYS 52 HA 0.01 0.12 0.69 -0.75 4.32 4.39 2jr2A3 LYS 52 HB2 0.00 0.12 0.08 -0.04 1.87 2.03 2jr2A3 LYS 52 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2jr2A3 LYS 52 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 2jr2A3 LYS 52 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.29 2jr2A3 LYS 52 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 2jr2A3 LYS 52 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2jr2A3 LYS 52 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jr2A3 LYS 52 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 2jr2A3 ARG 53 H -0.00 0.36 -0.08 -0.55 8.46 8.18 2jr2A3 ARG 53 HA -0.01 0.08 0.25 -0.75 4.34 3.90 2jr2A3 ARG 53 HB2 -0.01 0.17 -0.20 -0.04 1.90 1.83 2jr2A3 ARG 53 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.85 2jr2A3 ARG 53 HG2 -0.01 -0.11 -0.15 -0.04 1.67 1.35 2jr2A3 ARG 53 HG3 -0.02 0.37 0.04 -0.04 1.67 2.02 2jr2A3 ARG 53 HD2 -0.01 -0.11 -0.01 -0.04 3.22 3.06 2jr2A3 ARG 53 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2jr2A3 VAL 54 H 0.00 0.38 -0.23 -0.55 8.24 7.84 2jr2A3 VAL 54 HA 0.01 0.06 0.40 -0.75 4.13 3.84 2jr2A3 VAL 54 HB 0.01 0.05 0.06 -0.04 2.12 2.19 2jr2A3 VAL 54 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 2jr2A3 VAL 54 HG23 0.00 0.06 0.07 -0.04 0.95 1.04 2jr2A3 ALA 55 H 0.01 0.20 -0.28 -0.55 8.40 7.79 2jr2A3 ALA 55 HA 0.02 0.03 0.37 -0.75 4.34 4.00 2jr2A3 ALA 55 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2jr2A3 VAL 56 H 0.01 0.74 -0.10 -0.55 8.24 8.35 2jr2A3 VAL 56 HA 0.04 0.01 0.38 -0.75 4.13 3.81 2jr2A3 VAL 56 HB -0.01 0.11 0.08 -0.04 2.12 2.27 2jr2A3 VAL 56 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2jr2A3 VAL 56 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 2jr2A3 VAL 57 H 0.02 0.56 -0.12 -0.55 8.24 8.14 2jr2A3 VAL 57 HA 0.06 0.02 0.34 -0.75 4.13 3.80 2jr2A3 VAL 57 HB -0.01 0.06 0.11 -0.04 2.12 2.25 2jr2A3 VAL 57 HG13 0.02 0.04 0.09 -0.04 0.97 1.08 2jr2A3 VAL 57 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 2jr2A3 ASP 58 H 0.05 0.49 -0.22 -0.55 8.40 8.17 2jr2A3 ASP 58 HA 0.05 0.03 0.49 -0.75 4.63 4.45 2jr2A3 ASP 58 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 2jr2A3 ASP 58 HB3 0.03 0.09 0.13 -0.04 2.70 2.91 2jr2A3 ASN 59 H 0.06 0.56 -0.09 -0.55 8.53 8.52 2jr2A3 ASN 59 HA 0.04 0.01 0.50 -0.75 4.76 4.55 2jr2A3 ASN 59 HB2 0.06 0.15 0.19 -0.04 2.88 3.25 2jr2A3 ASN 59 HB3 0.06 -0.04 0.02 -0.04 2.79 2.78 2jr2A3 ASN 59 HD21 0.03 0.68 0.17 -0.04 7.03 7.87 2jr2A3 ASN 59 HD22 0.02 -0.09 0.03 -0.04 7.74 7.66 2jr2A3 PHE 60 H 0.19 0.61 -0.21 -0.55 8.34 8.38 2jr2A3 PHE 60 HA 0.00 0.01 0.47 -0.75 4.62 4.35 2jr2A3 PHE 60 HB2 0.00 0.08 0.10 -0.04 3.15 3.29 2jr2A3 PHE 60 HB3 -0.00 0.19 0.21 -0.04 3.06 3.42 2jr2A3 PHE 60 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.22 2jr2A3 PHE 60 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 2jr2A3 PHE 60 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2jr2A3 THR 61 H 0.16 0.68 -0.04 -0.55 8.28 8.54 2jr2A3 THR 61 HA -0.11 -0.01 0.37 -0.75 4.39 3.90 2jr2A3 THR 61 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 2jr2A3 THR 61 HG23 0.13 0.04 0.07 -0.04 1.22 1.42 2jr2A3 LYS 62 H 0.00 0.67 -0.21 -0.55 8.42 8.33 2jr2A3 LYS 62 HA -0.02 -0.00 0.44 -0.75 4.32 3.98 2jr2A3 LYS 62 HB2 0.01 0.23 0.17 -0.04 1.87 2.24 2jr2A3 LYS 62 HB3 -0.00 0.06 0.13 -0.04 1.79 1.93 2jr2A3 LYS 62 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.36 2jr2A3 LYS 62 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 2jr2A3 LYS 62 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2jr2A3 LYS 62 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 2jr2A3 LYS 62 HE2 0.02 0.06 -0.11 -0.04 2.99 2.92 2jr2A3 LYS 62 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 2jr2A3 ALA 63 H -0.05 0.61 -0.15 -0.55 8.40 8.26 2jr2A3 ALA 63 HA -0.04 -0.01 0.42 -0.75 4.34 3.95 2jr2A3 ALA 63 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 2jr2A3 LEU 64 H -0.22 0.50 -0.30 -0.55 8.37 7.81 2jr2A3 LEU 64 HA -0.22 0.01 0.43 -0.75 4.35 3.82 2jr2A3 LEU 64 HB2 -0.22 0.16 0.24 -0.04 1.64 1.78 2jr2A3 LEU 64 HB3 -0.16 -0.04 -0.01 -0.04 1.64 1.38 2jr2A3 LEU 64 HG -0.88 0.09 -0.02 -0.04 1.64 0.79 2jr2A3 LEU 64 HD13 -0.23 -0.03 -0.06 -0.04 0.93 0.58 2jr2A3 LEU 64 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.58 2jr2A3 LYS 65 H -0.09 0.56 -0.03 -0.55 8.42 8.31 2jr2A3 LYS 65 HA -0.05 0.01 0.35 -0.75 4.32 3.88 2jr2A3 LYS 65 HB2 -0.03 0.10 0.12 -0.04 1.87 2.01 2jr2A3 LYS 65 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.75 2jr2A3 LYS 65 HG2 -0.04 -0.06 0.05 -0.04 1.46 1.37 2jr2A3 LYS 65 HG3 -0.04 0.25 0.14 -0.04 1.46 1.77 2jr2A3 LYS 65 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 2jr2A3 LYS 65 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2jr2A3 LYS 65 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2jr2A3 LYS 65 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.98 2jr2A3 GLN 66 H -0.05 0.41 -0.32 -0.55 8.47 7.96 2jr2A3 GLN 66 HA -0.02 0.01 0.45 -0.75 4.36 4.05 2jr2A3 GLN 66 HB2 -0.03 0.09 0.19 -0.04 2.15 2.35 2jr2A3 GLN 66 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 2jr2A3 GLN 66 HG2 -0.02 0.16 0.08 -0.04 2.40 2.58 2jr2A3 GLN 66 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 2jr2A3 GLN 66 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 2jr2A3 GLN 66 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2jr2A3 SER 67 H -0.05 0.72 -0.08 -0.55 8.46 8.51 2jr2A3 SER 67 HA 0.01 0.02 0.23 -0.75 4.49 3.99 2jr2A3 SER 67 HB2 -0.02 -0.08 0.02 -0.04 3.95 3.84 2jr2A3 SER 67 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 2jr2A3 VAL 68 H -0.05 0.40 -0.39 -0.55 8.24 7.64 2jr2A3 VAL 68 HA -0.09 0.05 0.56 -0.75 4.13 3.90 2jr2A3 VAL 68 HB -0.05 0.09 0.13 -0.04 2.12 2.25 2jr2A3 VAL 68 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.76 2jr2A3 VAL 68 HG23 -0.09 0.06 -0.00 -0.04 0.95 0.88 2jr2A3 LEU 69 H -0.02 0.44 -0.07 -0.55 8.37 8.18 2jr2A3 LEU 69 HA -0.01 0.05 0.49 -0.75 4.35 4.13 2jr2A3 LEU 69 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 2jr2A3 LEU 69 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 2jr2A3 LEU 69 HG -0.02 0.23 0.15 -0.04 1.64 1.96 2jr2A3 LEU 69 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 2jr2A3 LEU 69 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 2jr2A3 GLU 70 H 0.01 0.62 -0.11 -0.55 8.60 8.58 2jr2A3 GLU 70 HA 0.02 0.10 0.56 -0.75 4.29 4.21 2jr2A3 GLU 70 HB2 0.02 0.08 0.04 -0.04 2.09 2.18 2jr2A3 GLU 70 HB3 0.02 -0.09 0.15 -0.04 1.99 2.03 2jr2A3 GLU 70 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2jr2A3 GLU 70 HG3 0.01 -0.08 -0.00 -0.04 2.34 2.23 2jr2A3 HIS 71 H 0.08 0.24 -0.98 -0.55 8.41 7.20 2jr2A3 HIS 71 HA -0.10 -0.02 0.64 -0.75 4.63 4.39 2jr2A3 HIS 71 HB2 -0.09 0.23 0.22 -0.04 3.26 3.58 2jr2A3 HIS 71 HB3 -0.08 0.01 0.10 -0.04 3.20 3.20 2jr2A3 HIS 71 HD2 -0.28 -0.04 0.06 -0.04 6.97 6.67 2jr2A3 HIS 71 HE1 -0.07 -0.09 0.00 -0.04 7.75 7.55 2jr2A3 HIS 72 H -0.28 0.10 0.18 -0.55 8.41 7.86 2jr2A3 HIS 72 HA -0.08 0.01 0.39 -0.75 4.63 4.20 2jr2A3 HIS 72 HB2 -0.16 -0.01 -0.01 -0.04 3.26 3.04 2jr2A3 HIS 72 HB3 -0.11 0.02 0.13 -0.04 3.20 3.20 2jr2A3 HIS 72 HD2 -0.19 -0.02 -0.12 -0.04 6.97 6.59 2jr2A3 HIS 72 HE1 0.04 -0.01 0.03 -0.04 7.75 7.76 2jr2A3 HIS 73 H 0.08 0.17 0.22 -0.55 8.41 8.33 2jr2A3 HIS 73 HA 0.01 0.15 0.87 -0.75 4.63 4.90 2jr2A3 HIS 73 HB2 0.02 0.22 -0.12 -0.04 3.26 3.33 2jr2A3 HIS 73 HB3 0.05 -0.04 0.02 -0.04 3.20 3.18 2jr2A3 HIS 73 HD2 0.10 -0.06 -0.27 -0.04 6.97 6.69 2jr2A3 HIS 73 HE1 0.06 -0.02 0.01 -0.04 7.75 7.75 2jr2A3 HIS 74 H -0.26 0.18 0.07 -0.55 8.41 7.85 2jr2A3 HIS 74 HA -0.06 0.10 0.59 -0.75 4.63 4.50 2jr2A3 HIS 74 HB2 -0.24 -0.00 0.19 -0.04 3.26 3.17 2jr2A3 HIS 74 HB3 -0.09 0.01 0.02 -0.04 3.20 3.10 2jr2A3 HIS 74 HD2 -0.06 0.02 0.02 -0.04 6.97 6.90 2jr2A3 HIS 74 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.64 2jr2A3 HIS 75 H 0.11 0.36 0.21 -0.55 8.41 8.54 2jr2A3 HIS 75 HA 0.12 0.04 0.58 -0.75 4.63 4.62 2jr2A3 HIS 75 HB2 0.09 0.05 0.09 -0.04 3.26 3.45 2jr2A3 HIS 75 HB3 0.05 -0.01 0.22 -0.04 3.20 3.42 2jr2A3 HIS 75 HD2 0.06 -0.02 -0.08 -0.04 6.97 6.88 2jr2A3 HIS 75 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 2jr2A3 HIS 76 H -0.04 0.21 0.11 -0.55 8.41 8.14 2jr2A3 HIS 76 HA -0.04 0.16 0.46 -0.75 4.63 4.45 2jr2A3 HIS 76 HB2 0.02 0.07 -0.40 -0.04 3.26 2.91 2jr2A3 HIS 76 HB3 -0.01 0.04 -0.11 -0.04 3.20 3.07 2jr2A3 HIS 76 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2jr2A3 HIS 76 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71