============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 5 0.900 -9.488 2.804 3.326 -99.200 -91.000 TYR 10 0.840 2.406 0.989 -6.306 -99.200 -91.000 PHE 15 1.000 8.956 -5.369 -11.591 -99.200 -91.000 HIS 23 0.900 2.121 3.786 -2.897 -99.200 -91.000 HIS 29 0.900 3.244 8.748 9.565 -99.200 -91.000 HIS 36 0.900 -3.247 -6.723 -1.219 -99.200 -91.000 TRP 38 1.040 -0.236 -7.413 -11.564 -99.200 -91.000 TRP6 38 1.020 1.972 -8.240 -11.600 -99.200 -91.000 PHE 41 1.000 -5.509 -3.274 -2.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jkzA2 LYS 1 HA -0.01 -0.08 0.16 -0.75 4.32 3.64 1jkzA2 LYS 1 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 1jkzA2 LYS 1 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.82 1jkzA2 LYS 1 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1jkzA2 LYS 1 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1jkzA2 LYS 1 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1jkzA2 LYS 1 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1jkzA2 LYS 1 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1jkzA2 LYS 1 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1jkzA2 THR 2 H -0.02 0.11 0.13 -0.55 8.28 7.95 1jkzA2 THR 2 HA -0.02 0.14 0.96 -0.75 4.39 4.72 1jkzA2 THR 2 HB -0.03 0.03 -0.07 -0.04 4.32 4.21 1jkzA2 THR 2 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.92 1jkzA2 CYS 3 H -0.04 0.90 0.32 -0.55 8.50 9.14 1jkzA2 CYS 3 HA -0.12 0.14 1.00 -0.75 4.58 4.85 1jkzA2 CYS 3 HB2 -0.03 0.05 0.08 -0.04 2.97 3.03 1jkzA2 CYS 3 HB3 -0.16 0.02 -0.03 -0.04 2.97 2.75 1jkzA2 GLU 4 H -0.23 0.20 0.18 -0.55 8.60 8.21 1jkzA2 GLU 4 HA -0.11 0.44 1.13 -0.75 4.29 4.99 1jkzA2 GLU 4 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.05 1jkzA2 GLU 4 HB3 0.09 -0.03 -0.14 -0.04 1.99 1.87 1jkzA2 GLU 4 HG2 -0.00 0.01 -0.23 -0.04 2.34 2.07 1jkzA2 GLU 4 HG3 -0.04 -0.01 -0.27 -0.04 2.34 1.98 1jkzA2 HIS 5 H -0.02 0.76 0.36 -0.55 8.41 8.96 1jkzA2 HIS 5 HA -0.09 0.12 0.85 -0.75 4.63 4.76 1jkzA2 HIS 5 HB2 -0.04 0.01 0.00 -0.04 3.26 3.20 1jkzA2 HIS 5 HB3 -0.07 0.04 -0.01 -0.04 3.20 3.12 1jkzA2 HIS 5 HD2 -0.02 0.03 -0.18 -0.04 6.97 6.76 1jkzA2 HIS 5 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1jkzA2 LEU 6 H -0.20 0.16 0.15 -0.55 8.37 7.93 1jkzA2 LEU 6 HA -0.38 0.27 0.98 -0.75 4.35 4.46 1jkzA2 LEU 6 HB2 -1.59 -0.06 0.02 -0.04 1.64 -0.03 1jkzA2 LEU 6 HB3 -0.40 -0.03 0.13 -0.04 1.64 1.29 1jkzA2 LEU 6 HG -0.33 0.09 0.01 -0.04 1.64 1.37 1jkzA2 LEU 6 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1jkzA2 LEU 6 HD23 -0.06 0.03 -0.39 -0.04 0.89 0.44 1jkzA2 ALA 7 H -0.05 0.41 0.26 -0.55 8.40 8.46 1jkzA2 ALA 7 HA 0.00 0.10 0.67 -0.75 4.34 4.36 1jkzA2 ALA 7 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1jkzA2 ASP 8 H 0.03 0.21 0.16 -0.55 8.40 8.26 1jkzA2 ASP 8 HA 0.07 0.10 0.43 -0.75 4.63 4.47 1jkzA2 ASP 8 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 1jkzA2 ASP 8 HB3 0.03 0.02 0.11 -0.04 2.70 2.83 1jkzA2 THR 9 H 0.14 0.01 -0.43 -0.55 8.28 7.45 1jkzA2 THR 9 HA 0.09 0.25 0.87 -0.75 4.39 4.85 1jkzA2 THR 9 HB 0.15 -0.02 0.13 -0.04 4.32 4.54 1jkzA2 THR 9 HG23 0.08 0.01 0.05 -0.04 1.22 1.32 1jkzA2 TYR 10 H 0.16 0.26 -0.41 -0.55 8.29 7.75 1jkzA2 TYR 10 HA -0.56 0.14 0.72 -0.75 4.56 4.10 1jkzA2 TYR 10 HB2 0.03 0.05 -0.02 -0.04 3.06 3.07 1jkzA2 TYR 10 HB3 -0.02 0.13 0.06 -0.04 2.98 3.10 1jkzA2 TYR 10 HD2 -0.76 0.13 -0.00 -0.04 7.15 6.47 1jkzA2 TYR 10 HE2 0.02 0.10 -0.24 -0.04 6.85 6.68 1jkzA2 ARG 11 H -1.97 0.03 0.01 -0.55 8.46 5.97 1jkzA2 ARG 11 HA -0.24 0.23 0.79 -0.75 4.34 4.36 1jkzA2 ARG 11 HB2 -0.53 0.03 0.03 -0.04 1.90 1.39 1jkzA2 ARG 11 HB3 -0.24 -0.02 0.12 -0.04 1.80 1.63 1jkzA2 ARG 11 HG2 -0.25 0.11 -0.21 -0.04 1.67 1.28 1jkzA2 ARG 11 HG3 -0.70 -0.06 -0.06 -0.04 1.67 0.81 1jkzA2 ARG 11 HD2 -0.12 0.02 -0.02 -0.04 3.22 3.06 1jkzA2 ARG 11 HD3 -0.07 0.02 -0.05 -0.04 3.22 3.08 1jkzA2 GLY 12 H -0.18 0.05 0.06 -0.55 8.43 7.82 1jkzA2 GLY 12 HA2 -0.05 0.18 0.57 -0.51 4.01 4.20 1jkzA2 GLY 12 HA3 -0.04 -0.08 0.42 -0.51 4.01 3.81 1jkzA2 VAL 13 H 0.07 0.05 0.14 -0.55 8.24 7.94 1jkzA2 VAL 13 HA 0.14 0.21 0.65 -0.75 4.13 4.38 1jkzA2 VAL 13 HB 0.18 -0.04 0.04 -0.04 2.12 2.26 1jkzA2 VAL 13 HG13 -0.33 0.02 -0.02 -0.04 0.97 0.59 1jkzA2 VAL 13 HG23 -0.17 0.01 0.02 -0.04 0.95 0.77 1jkzA2 CYS 14 H 0.54 0.17 0.17 -0.55 8.50 8.83 1jkzA2 CYS 14 HA 0.40 0.10 0.83 -0.75 4.58 5.14 1jkzA2 CYS 14 HB2 0.38 0.12 -0.12 -0.04 2.97 3.31 1jkzA2 CYS 14 HB3 0.23 -0.02 0.01 -0.04 2.97 3.15 1jkzA2 PHE 15 H 0.45 0.02 0.19 -0.55 8.34 8.44 1jkzA2 PHE 15 HA 0.14 0.26 0.93 -0.75 4.62 5.19 1jkzA2 PHE 15 HB2 0.07 -0.05 0.08 -0.04 3.15 3.21 1jkzA2 PHE 15 HB3 0.07 0.03 0.03 -0.04 3.06 3.15 1jkzA2 PHE 15 HD2 0.09 -0.04 -0.17 -0.04 7.28 7.12 1jkzA2 PHE 15 HE2 0.04 0.02 -0.11 -0.04 7.38 7.28 1jkzA2 PHE 15 HZ 0.00 0.00 -0.05 -0.04 7.32 7.23 1jkzA2 THR 16 H 0.23 0.03 0.23 -0.55 8.28 8.22 1jkzA2 THR 16 HA 0.07 0.29 0.96 -0.75 4.39 4.95 1jkzA2 THR 16 HB 0.06 -0.01 0.13 -0.04 4.32 4.45 1jkzA2 THR 16 HG23 0.09 0.10 -0.15 -0.04 1.22 1.22 1jkzA2 ASN 17 H 0.02 0.28 0.18 -0.55 8.53 8.46 1jkzA2 ASN 17 HA -0.01 0.01 0.42 -0.75 4.76 4.42 1jkzA2 ASN 17 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 1jkzA2 ASN 17 HB3 -0.03 0.07 0.15 -0.04 2.79 2.94 1jkzA2 ASN 17 HD21 -0.06 0.01 0.08 -0.04 7.03 7.01 1jkzA2 ASN 17 HD22 -0.07 0.06 0.05 -0.04 7.74 7.75 1jkzA2 ALA 18 H 0.04 0.02 -0.53 -0.55 8.40 7.39 1jkzA2 ALA 18 HA 0.04 0.11 0.44 -0.75 4.34 4.17 1jkzA2 ALA 18 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1jkzA2 SER 19 H 0.10 0.37 -0.15 -0.55 8.46 8.24 1jkzA2 SER 19 HA 0.15 0.07 0.35 -0.75 4.49 4.31 1jkzA2 SER 19 HB2 0.32 0.06 -0.00 -0.04 3.95 4.29 1jkzA2 SER 19 HB3 0.19 -0.04 0.17 -0.04 3.93 4.21 1jkzA2 CYS 20 H 0.11 0.12 -0.16 -0.55 8.50 8.02 1jkzA2 CYS 20 HA 0.14 0.03 0.22 -0.75 4.58 4.22 1jkzA2 CYS 20 HB2 -0.01 0.16 -0.24 -0.04 2.97 2.84 1jkzA2 CYS 20 HB3 -0.00 -0.02 -0.48 -0.04 2.97 2.43 1jkzA2 ASP 21 H 0.05 0.27 -0.27 -0.55 8.40 7.90 1jkzA2 ASP 21 HA 0.02 -0.08 0.43 -0.75 4.63 4.24 1jkzA2 ASP 21 HB2 0.02 0.07 0.21 -0.04 2.71 2.97 1jkzA2 ASP 21 HB3 0.04 0.00 0.24 -0.04 2.70 2.94 1jkzA2 ASP 22 H 0.07 0.48 0.05 -0.55 8.40 8.46 1jkzA2 ASP 22 HA 0.06 0.02 0.34 -0.75 4.63 4.30 1jkzA2 ASP 22 HB2 0.06 -0.03 0.13 -0.04 2.71 2.84 1jkzA2 ASP 22 HB3 0.11 0.07 0.17 -0.04 2.70 3.01 1jkzA2 HIS 23 H 0.22 0.57 -0.16 -0.55 8.41 8.49 1jkzA2 HIS 23 HA 0.10 -0.00 0.31 -0.75 4.63 4.28 1jkzA2 HIS 23 HB2 0.25 -0.04 0.02 -0.04 3.26 3.45 1jkzA2 HIS 23 HB3 0.10 0.01 0.15 -0.04 3.20 3.41 1jkzA2 HIS 23 HD2 0.15 0.01 0.02 -0.04 6.97 7.10 1jkzA2 HIS 23 HE1 0.04 0.03 -0.13 -0.04 7.75 7.64 1jkzA2 CYS 24 H 0.01 1.04 -0.07 -0.55 8.50 8.93 1jkzA2 CYS 24 HA -0.25 -0.10 0.35 -0.75 4.58 3.83 1jkzA2 CYS 24 HB2 -0.03 0.11 0.07 -0.04 2.97 3.08 1jkzA2 CYS 24 HB3 -0.05 -0.02 -0.17 -0.04 2.97 2.69 1jkzA2 LYS 25 H 0.00 0.88 -0.04 -0.55 8.42 8.70 1jkzA2 LYS 25 HA -0.00 -0.02 0.33 -0.75 4.32 3.88 1jkzA2 LYS 25 HB2 0.04 0.01 0.09 -0.04 1.87 1.96 1jkzA2 LYS 25 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.73 1jkzA2 LYS 25 HG2 -0.02 0.21 -0.02 -0.04 1.46 1.59 1jkzA2 LYS 25 HG3 0.01 0.07 -0.08 -0.04 1.46 1.42 1jkzA2 LYS 25 HD2 0.02 -0.11 -0.11 -0.04 1.69 1.45 1jkzA2 LYS 25 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1jkzA2 LYS 25 HE2 0.00 -0.12 0.01 -0.04 2.99 2.84 1jkzA2 LYS 25 HE3 0.01 -0.10 0.01 -0.04 2.99 2.87 1jkzA2 ASN 26 H 0.04 0.83 -0.14 -0.55 8.53 8.71 1jkzA2 ASN 26 HA 0.06 0.06 0.61 -0.75 4.76 4.74 1jkzA2 ASN 26 HB2 0.08 0.07 0.02 -0.04 2.88 3.01 1jkzA2 ASN 26 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.73 1jkzA2 ASN 26 HD21 0.07 -0.02 -0.14 -0.04 7.03 6.91 1jkzA2 ASN 26 HD22 0.05 -0.08 -0.04 -0.04 7.74 7.64 1jkzA2 LYS 27 H -0.01 0.90 0.08 -0.55 8.42 8.84 1jkzA2 LYS 27 HA 0.04 0.04 0.62 -0.75 4.32 4.27 1jkzA2 LYS 27 HB2 -0.25 0.03 0.07 -0.04 1.87 1.67 1jkzA2 LYS 27 HB3 -0.02 -0.12 -0.02 -0.04 1.79 1.59 1jkzA2 LYS 27 HG2 0.23 0.00 0.08 -0.04 1.46 1.73 1jkzA2 LYS 27 HG3 0.38 0.02 0.00 -0.04 1.46 1.83 1jkzA2 LYS 27 HD2 0.12 -0.06 0.05 -0.04 1.69 1.76 1jkzA2 LYS 27 HD3 0.10 0.01 -0.05 -0.04 1.68 1.70 1jkzA2 LYS 27 HE2 0.18 -0.09 -0.02 -0.04 2.99 3.02 1jkzA2 LYS 27 HE3 0.20 0.31 0.07 -0.04 2.99 3.52 1jkzA2 ALA 28 H -0.07 0.45 0.03 -0.55 8.40 8.27 1jkzA2 ALA 28 HA 0.02 0.14 0.84 -0.75 4.34 4.59 1jkzA2 ALA 28 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.31 1jkzA2 HIS 29 H 0.11 0.17 -0.18 -0.55 8.41 7.97 1jkzA2 HIS 29 HA -0.01 0.25 0.37 -0.75 4.63 4.49 1jkzA2 HIS 29 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 1jkzA2 HIS 29 HB3 -0.00 -0.08 0.15 -0.04 3.20 3.23 1jkzA2 HIS 29 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 1jkzA2 HIS 29 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1jkzA2 LEU 30 H -0.07 0.20 0.15 -0.55 8.37 8.10 1jkzA2 LEU 30 HA -0.14 0.12 0.91 -0.75 4.35 4.49 1jkzA2 LEU 30 HB2 -0.04 0.13 0.04 -0.04 1.64 1.73 1jkzA2 LEU 30 HB3 -0.05 -0.09 0.18 -0.04 1.64 1.65 1jkzA2 LEU 30 HG -0.03 -0.10 0.01 -0.04 1.64 1.48 1jkzA2 LEU 30 HD13 -0.01 0.05 -0.48 -0.04 0.93 0.45 1jkzA2 LEU 30 HD23 0.00 -0.03 -0.33 -0.04 0.89 0.49 1jkzA2 ILE 31 H -0.07 0.22 0.26 -0.55 8.25 8.12 1jkzA2 ILE 31 HA -0.07 0.11 0.57 -0.75 4.18 4.04 1jkzA2 ILE 31 HB -0.03 -0.02 0.05 -0.04 1.89 1.85 1jkzA2 ILE 31 HG12 -0.04 0.23 0.27 -0.04 1.49 1.91 1jkzA2 ILE 31 HG13 -0.02 -0.03 0.07 -0.04 1.21 1.18 1jkzA2 ILE 31 HG23 -0.05 -0.00 0.07 -0.04 0.93 0.90 1jkzA2 ILE 31 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1jkzA2 SER 32 H -0.03 0.25 0.18 -0.55 8.46 8.32 1jkzA2 SER 32 HA -0.01 0.14 0.55 -0.75 4.49 4.41 1jkzA2 SER 32 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 1jkzA2 SER 32 HB3 -0.01 0.16 -0.17 -0.04 3.93 3.86 1jkzA2 GLY 33 H -0.00 0.21 0.14 -0.55 8.43 8.23 1jkzA2 GLY 33 HA2 0.03 0.20 0.81 -0.51 4.01 4.54 1jkzA2 GLY 33 HA3 0.01 0.06 0.19 -0.51 4.01 3.76 1jkzA2 THR 34 H 0.02 0.42 0.26 -0.55 8.28 8.43 1jkzA2 THR 34 HA -0.09 0.16 0.99 -0.75 4.39 4.70 1jkzA2 THR 34 HB -0.23 0.03 -0.00 -0.04 4.32 4.08 1jkzA2 THR 34 HG23 -0.31 0.03 0.02 -0.04 1.22 0.92 1jkzA2 CYS 35 H -0.21 0.09 0.15 -0.55 8.50 7.99 1jkzA2 CYS 35 HA -0.13 0.42 0.76 -0.75 4.58 4.88 1jkzA2 CYS 35 HB2 -0.16 -0.04 0.05 -0.04 2.97 2.79 1jkzA2 CYS 35 HB3 -0.11 -0.01 -0.12 -0.04 2.97 2.69 1jkzA2 HIS 36 H -0.02 0.86 0.23 -0.55 8.41 8.94 1jkzA2 HIS 36 HA -0.28 0.13 0.88 -0.75 4.63 4.61 1jkzA2 HIS 36 HB2 -1.14 0.00 -0.03 -0.04 3.26 2.06 1jkzA2 HIS 36 HB3 -0.60 0.03 -0.06 -0.04 3.20 2.53 1jkzA2 HIS 36 HD2 -0.31 0.00 -0.02 -0.04 6.97 6.59 1jkzA2 HIS 36 HE1 -0.19 -0.01 -0.12 -0.04 7.75 7.39 1jkzA2 ASN 37 H -0.18 0.21 0.10 -0.55 8.53 8.12 1jkzA2 ASN 37 HA -0.13 0.06 0.32 -0.75 4.76 4.26 1jkzA2 ASN 37 HB2 0.17 0.16 -0.08 -0.04 2.88 3.09 1jkzA2 ASN 37 HB3 0.16 0.04 0.19 -0.04 2.79 3.13 1jkzA2 ASN 37 HD21 0.10 0.05 -0.24 -0.04 7.03 6.89 1jkzA2 ASN 37 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.63 1jkzA2 TRP 38 H -0.33 0.02 -0.43 -0.55 7.97 6.68 1jkzA2 TRP 38 HA 0.05 -0.07 0.23 -0.75 4.62 4.07 1jkzA2 TRP 38 HB2 0.06 0.33 0.26 -0.04 3.23 3.83 1jkzA2 TRP 38 HB3 0.05 -0.07 0.20 -0.04 3.23 3.37 1jkzA2 TRP 38 HD1 0.02 0.17 -0.28 -0.04 7.22 7.09 1jkzA2 TRP 38 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 1jkzA2 TRP 38 HE3 -0.07 -0.28 0.16 -0.04 7.59 7.36 1jkzA2 TRP 38 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1jkzA2 TRP 38 HZ3 -0.30 0.22 0.11 -0.04 7.13 7.12 1jkzA2 TRP 38 HH2 -0.14 0.01 0.02 -0.04 7.19 7.04 1jkzA2 LYS 39 H 0.20 0.49 -0.55 -0.55 8.42 8.01 1jkzA2 LYS 39 HA 0.28 0.24 0.81 -0.75 4.32 4.89 1jkzA2 LYS 39 HB2 0.47 0.10 0.02 -0.04 1.87 2.41 1jkzA2 LYS 39 HB3 0.19 -0.06 0.10 -0.04 1.79 1.97 1jkzA2 LYS 39 HG2 0.22 0.04 -0.09 -0.04 1.46 1.59 1jkzA2 LYS 39 HG3 0.27 0.15 -0.19 -0.04 1.46 1.65 1jkzA2 LYS 39 HD2 0.24 -0.03 -0.04 -0.04 1.69 1.82 1jkzA2 LYS 39 HD3 0.12 -0.02 -0.03 -0.04 1.68 1.71 1jkzA2 LYS 39 HE2 0.13 0.01 -0.02 -0.04 2.99 3.07 1jkzA2 LYS 39 HE3 0.17 0.05 0.00 -0.04 2.99 3.18 1jkzA2 CYS 40 H -0.02 0.26 0.15 -0.55 8.50 8.34 1jkzA2 CYS 40 HA 0.03 0.24 1.03 -0.75 4.58 5.12 1jkzA2 CYS 40 HB2 -0.42 0.06 0.08 -0.04 2.97 2.64 1jkzA2 CYS 40 HB3 -0.03 0.05 -0.12 -0.04 2.97 2.83 1jkzA2 PHE 41 H 0.32 0.55 0.26 -0.55 8.34 8.92 1jkzA2 PHE 41 HA 0.03 0.21 0.86 -0.75 4.62 4.97 1jkzA2 PHE 41 HB2 0.28 -0.02 0.04 -0.04 3.15 3.41 1jkzA2 PHE 41 HB3 0.05 0.02 -0.17 -0.04 3.06 2.92 1jkzA2 PHE 41 HD2 0.02 -0.10 -0.42 -0.04 7.28 6.74 1jkzA2 PHE 41 HE2 0.01 0.06 -0.14 -0.04 7.38 7.26 1jkzA2 PHE 41 HZ 0.02 0.03 -0.11 -0.04 7.32 7.21 1jkzA2 CYS 42 H 0.05 0.90 0.35 -0.55 8.50 9.25 1jkzA2 CYS 42 HA 0.03 0.18 1.09 -0.75 4.58 5.13 1jkzA2 CYS 42 HB2 0.00 0.02 0.14 -0.04 2.97 3.10 1jkzA2 CYS 42 HB3 -0.02 0.10 0.05 -0.04 2.97 3.06 1jkzA2 THR 43 H 0.01 0.61 0.38 -0.55 8.28 8.73 1jkzA2 THR 43 HA -0.03 0.29 1.04 -0.75 4.39 4.94 1jkzA2 THR 43 HB 0.01 -0.05 -0.09 -0.04 4.32 4.15 1jkzA2 THR 43 HG23 -0.00 -0.04 0.04 -0.04 1.22 1.18 1jkzA2 GLN 44 H -0.04 0.91 0.39 -0.55 8.47 9.20 1jkzA2 GLN 44 HA -0.02 0.06 0.97 -0.75 4.36 4.62 1jkzA2 GLN 44 HB2 0.01 0.02 -0.11 -0.04 2.15 2.03 1jkzA2 GLN 44 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1jkzA2 GLN 44 HG2 0.01 0.22 -0.10 -0.04 2.40 2.49 1jkzA2 GLN 44 HG3 -0.01 -0.03 0.11 -0.04 2.39 2.42 1jkzA2 GLN 44 HE21 0.01 0.06 -0.00 -0.04 6.97 6.99 1jkzA2 GLN 44 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 1jkzA2 ASN 45 H -0.02 0.12 0.18 -0.55 8.53 8.27 1jkzA2 ASN 45 HA -0.01 0.07 0.54 -0.75 4.76 4.60 1jkzA2 ASN 45 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.98 1jkzA2 ASN 45 HB3 -0.01 0.08 0.07 -0.04 2.79 2.89 1jkzA2 ASN 45 HD21 -0.02 0.02 0.10 -0.04 7.03 7.09 1jkzA2 ASN 45 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 1jkzA2 CYS 46 H -0.01 0.44 0.25 -0.55 8.50 8.64 1jkzA2 CYS 46 HA 0.00 0.14 0.44 -0.75 4.58 4.41 1jkzA2 CYS 46 HB2 0.01 -0.01 0.01 -0.04 2.97 2.94 1jkzA2 CYS 46 HB3 0.01 0.09 -0.24 -0.04 2.97 2.80