============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 -2.340 -3.110 -2.210 -99.200 -91.000 HIS 12 0.900 -11.896 -1.132 -0.216 -99.200 -91.000 TRP 26 1.040 -0.047 2.815 -0.144 -99.200 -91.000 TRP6 26 1.020 -0.785 2.245 -2.354 -99.200 -91.000 HIS 33 0.900 10.915 2.050 -1.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzwA8 ASN 12 HA -0.02 -0.01 0.19 -0.75 4.76 4.16 2jzwA8 ASN 12 HB2 -0.04 -0.08 0.11 -0.04 2.88 2.83 2jzwA8 ASN 12 HB3 -0.02 0.00 0.07 -0.04 2.79 2.81 2jzwA8 ASN 12 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.89 2jzwA8 ASN 12 HD22 -0.03 -0.00 -0.07 -0.04 7.74 7.60 2jzwA8 VAL 13 H -0.07 0.16 0.14 -0.55 8.24 7.93 2jzwA8 VAL 13 HA -0.08 0.10 0.53 -0.75 4.13 3.93 2jzwA8 VAL 13 HB -0.03 0.16 -0.45 -0.04 2.12 1.77 2jzwA8 VAL 13 HG13 -0.10 0.04 -0.59 -0.04 0.97 0.28 2jzwA8 VAL 13 HG23 -0.05 0.00 -0.06 -0.04 0.95 0.80 2jzwA8 LYS 14 H -0.29 0.20 0.09 -0.55 8.42 7.87 2jzwA8 LYS 14 HA -0.31 0.12 0.76 -0.75 4.32 4.14 2jzwA8 LYS 14 HB2 -0.32 0.14 -0.05 -0.04 1.87 1.60 2jzwA8 LYS 14 HB3 -0.20 0.01 0.03 -0.04 1.79 1.60 2jzwA8 LYS 14 HG2 -0.17 -0.04 -0.00 -0.04 1.46 1.20 2jzwA8 LYS 14 HG3 -0.39 -0.05 0.07 -0.04 1.46 1.05 2jzwA8 LYS 14 HD2 -0.16 0.05 -0.03 -0.04 1.69 1.51 2jzwA8 LYS 14 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 2jzwA8 LYS 14 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2jzwA8 LYS 14 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.91 2jzwA8 CYS 15 H -0.47 0.47 -0.14 -0.55 8.50 7.81 2jzwA8 CYS 15 HA -0.50 -0.17 0.46 -0.75 4.58 3.62 2jzwA8 CYS 15 HB2 -0.81 0.33 -0.10 -0.04 2.97 2.34 2jzwA8 CYS 15 HB3 -0.37 -0.08 -0.09 -0.04 2.97 2.39 2jzwA8 PHE 16 H -0.49 0.01 0.26 -0.55 8.34 7.57 2jzwA8 PHE 16 HA -0.36 0.21 0.52 -0.75 4.62 4.24 2jzwA8 PHE 16 HB2 -1.83 -0.04 0.14 -0.04 3.15 1.37 2jzwA8 PHE 16 HB3 -0.61 0.00 0.12 -0.04 3.06 2.53 2jzwA8 PHE 16 HD2 -0.16 -0.12 0.13 -0.04 7.28 7.09 2jzwA8 PHE 16 HE2 -0.00 -0.02 0.06 -0.04 7.38 7.38 2jzwA8 PHE 16 HZ 0.01 0.03 0.05 -0.04 7.32 7.37 2jzwA8 ASN 17 H -0.50 -0.07 0.00 -0.55 8.53 7.42 2jzwA8 ASN 17 HA -0.40 0.13 0.42 -0.75 4.76 4.15 2jzwA8 ASN 17 HB2 -0.28 -0.14 0.11 -0.04 2.88 2.54 2jzwA8 ASN 17 HB3 -0.12 -0.01 0.04 -0.04 2.79 2.65 2jzwA8 ASN 17 HD21 0.03 0.19 0.08 -0.04 7.03 7.29 2jzwA8 ASN 17 HD22 0.05 0.36 0.01 -0.04 7.74 8.12 2jzwA8 CYS 18 H -0.22 -0.12 -0.60 -0.55 8.50 7.01 2jzwA8 CYS 18 HA -0.06 0.21 0.46 -0.75 4.58 4.44 2jzwA8 CYS 18 HB2 -0.01 0.02 0.07 -0.04 2.97 3.01 2jzwA8 CYS 18 HB3 -0.00 0.12 -0.26 -0.04 2.97 2.79 2jzwA8 GLY 19 H -0.21 0.06 -0.10 -0.55 8.43 7.64 2jzwA8 GLY 19 HA2 -0.18 0.11 0.36 -0.51 4.01 3.78 2jzwA8 GLY 19 HA3 -0.10 0.16 0.74 -0.51 4.01 4.29 2jzwA8 LYS 20 H -0.08 0.14 -0.30 -0.55 8.42 7.63 2jzwA8 LYS 20 HA -0.07 -0.02 0.34 -0.75 4.32 3.81 2jzwA8 LYS 20 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2jzwA8 LYS 20 HB3 0.13 -0.04 0.06 -0.04 1.79 1.90 2jzwA8 LYS 20 HG2 0.09 -0.01 -0.02 -0.04 1.46 1.49 2jzwA8 LYS 20 HG3 0.10 0.22 -0.15 -0.04 1.46 1.59 2jzwA8 LYS 20 HD2 -0.03 -0.16 0.10 -0.04 1.69 1.56 2jzwA8 LYS 20 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2jzwA8 LYS 20 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 2jzwA8 LYS 20 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2jzwA8 GLU 21 H -0.11 0.06 0.23 -0.55 8.60 8.23 2jzwA8 GLU 21 HA -0.26 0.12 0.61 -0.75 4.29 4.01 2jzwA8 GLU 21 HB2 -0.08 -0.01 0.16 -0.04 2.09 2.12 2jzwA8 GLU 21 HB3 -0.11 0.07 0.32 -0.04 1.99 2.23 2jzwA8 GLU 21 HG2 -0.09 -0.00 0.07 -0.04 2.34 2.28 2jzwA8 GLU 21 HG3 -0.15 0.05 0.14 -0.04 2.34 2.33 2jzwA8 GLY 22 H -0.10 0.24 0.22 -0.55 8.43 8.25 2jzwA8 GLY 22 HA2 -0.03 0.00 0.44 -0.51 4.01 3.91 2jzwA8 GLY 22 HA3 0.01 0.09 0.55 -0.51 4.01 4.15 2jzwA8 HIS 23 H -0.22 0.56 -0.51 -0.55 8.41 7.70 2jzwA8 HIS 23 HA -0.03 0.12 0.64 -0.75 4.63 4.61 2jzwA8 HIS 23 HB2 -0.03 -0.10 0.04 -0.04 3.26 3.14 2jzwA8 HIS 23 HB3 -0.03 0.02 -0.06 -0.04 3.20 3.09 2jzwA8 HIS 23 HD2 -0.06 0.13 -0.21 -0.04 6.97 6.79 2jzwA8 HIS 23 HE1 -0.06 -0.09 -0.07 -0.04 7.75 7.48 2jzwA8 THR 24 H 0.09 0.11 0.08 -0.55 8.28 8.02 2jzwA8 THR 24 HA -0.10 0.18 0.53 -0.75 4.39 4.24 2jzwA8 THR 24 HB 0.13 -0.15 0.07 -0.04 4.32 4.33 2jzwA8 THR 24 HG23 0.11 0.06 -0.06 -0.04 1.22 1.29 2jzwA8 ALA 25 H 0.16 0.17 0.20 -0.55 8.40 8.38 2jzwA8 ALA 25 HA -0.08 0.05 0.48 -0.75 4.34 4.04 2jzwA8 ALA 25 HB3 -0.16 0.00 0.17 -0.04 1.41 1.38 2jzwA8 ARG 26 H 0.12 0.01 -0.08 -0.55 8.46 7.96 2jzwA8 ARG 26 HA 0.10 0.13 0.24 -0.75 4.34 4.05 2jzwA8 ARG 26 HB2 0.07 0.09 0.01 -0.04 1.90 2.03 2jzwA8 ARG 26 HB3 0.11 -0.02 0.08 -0.04 1.80 1.93 2jzwA8 ARG 26 HG2 0.10 -0.14 0.02 -0.04 1.67 1.60 2jzwA8 ARG 26 HG3 0.07 0.04 -0.06 -0.04 1.67 1.67 2jzwA8 ARG 26 HD2 0.05 0.06 -0.03 -0.04 3.22 3.26 2jzwA8 ARG 26 HD3 0.07 0.00 0.01 -0.04 3.22 3.26 2jzwA8 ASN 27 H 0.09 -0.07 -0.40 -0.55 8.53 7.60 2jzwA8 ASN 27 HA 0.03 0.06 0.42 -0.75 4.76 4.51 2jzwA8 ASN 27 HB2 0.07 -0.06 0.07 -0.04 2.88 2.92 2jzwA8 ASN 27 HB3 0.15 0.03 0.08 -0.04 2.79 3.01 2jzwA8 ASN 27 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 2jzwA8 ASN 27 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 2jzwA8 CYS 28 H 0.11 0.31 -0.17 -0.55 8.50 8.21 2jzwA8 CYS 28 HA -0.10 -0.07 0.24 -0.75 4.58 3.89 2jzwA8 CYS 28 HB2 0.19 -0.02 0.02 -0.04 2.97 3.13 2jzwA8 CYS 28 HB3 0.04 0.04 0.15 -0.04 2.97 3.16 2jzwA8 ARG 29 H -0.05 0.11 0.17 -0.55 8.46 8.13 2jzwA8 ARG 29 HA 0.01 0.12 0.61 -0.75 4.34 4.33 2jzwA8 ARG 29 HB2 -0.02 0.07 0.17 -0.04 1.90 2.08 2jzwA8 ARG 29 HB3 -0.03 -0.05 0.25 -0.04 1.80 1.93 2jzwA8 ARG 29 HG2 -0.00 -0.00 0.00 -0.04 1.67 1.63 2jzwA8 ARG 29 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2jzwA8 ARG 29 HD2 -0.02 -0.02 0.07 -0.04 3.22 3.21 2jzwA8 ARG 29 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.18 2jzwA8 ALA 30 H 0.03 0.54 0.03 -0.55 8.40 8.45 2jzwA8 ALA 30 HA 0.01 0.11 0.63 -0.75 4.34 4.34 2jzwA8 ALA 30 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 2jzwA8 PRO 31 HA 0.05 -0.01 0.47 -0.51 4.44 4.44 2jzwA8 PRO 31 HB2 0.04 0.05 0.06 -0.04 2.28 2.39 2jzwA8 PRO 31 HB3 0.04 0.01 0.11 -0.04 2.02 2.13 2jzwA8 PRO 31 HG2 0.02 0.02 0.09 -0.04 2.03 2.13 2jzwA8 PRO 31 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2jzwA8 PRO 31 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 2jzwA8 PRO 31 HD3 0.02 0.12 0.21 -0.04 3.65 3.96 2jzwA8 ARG 32 H 0.09 0.04 0.21 -0.55 8.46 8.25 2jzwA8 ARG 32 HA 0.22 0.17 0.71 -0.75 4.34 4.69 2jzwA8 ARG 32 HB2 0.39 -0.12 0.17 -0.04 1.90 2.31 2jzwA8 ARG 32 HB3 0.28 0.04 0.07 -0.04 1.80 2.16 2jzwA8 ARG 32 HG2 0.15 -0.04 0.05 -0.04 1.67 1.80 2jzwA8 ARG 32 HG3 0.11 -0.04 0.14 -0.04 1.67 1.84 2jzwA8 ARG 32 HD2 0.06 0.11 0.01 -0.04 3.22 3.36 2jzwA8 ARG 32 HD3 0.05 -0.07 0.01 -0.04 3.22 3.17 2jzwA8 LYS 33 H 0.42 0.04 0.12 -0.55 8.42 8.44 2jzwA8 LYS 33 HA 0.12 0.12 0.45 -0.75 4.32 4.25 2jzwA8 LYS 33 HB2 0.42 0.05 0.04 -0.04 1.87 2.34 2jzwA8 LYS 33 HB3 0.18 -0.00 -0.01 -0.04 1.79 1.91 2jzwA8 LYS 33 HG2 0.14 0.08 -0.29 -0.04 1.46 1.35 2jzwA8 LYS 33 HG3 0.01 -0.23 -0.07 -0.04 1.46 1.13 2jzwA8 LYS 33 HD2 0.07 -0.03 0.00 -0.04 1.69 1.69 2jzwA8 LYS 33 HD3 0.11 -0.00 0.03 -0.04 1.68 1.78 2jzwA8 LYS 33 HE2 0.12 -0.02 0.00 -0.04 2.99 3.05 2jzwA8 LYS 33 HE3 0.27 -0.02 0.02 -0.04 2.99 3.22 2jzwA8 LYS 34 H 0.01 0.09 0.12 -0.55 8.42 8.08 2jzwA8 LYS 34 HA -0.04 0.14 0.71 -0.75 4.32 4.38 2jzwA8 LYS 34 HB2 -0.02 -0.02 0.19 -0.04 1.87 1.98 2jzwA8 LYS 34 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.69 2jzwA8 LYS 34 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 2jzwA8 LYS 34 HG3 0.00 0.04 -0.01 -0.04 1.46 1.44 2jzwA8 LYS 34 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2jzwA8 LYS 34 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2jzwA8 LYS 34 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2jzwA8 LYS 34 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.93 2jzwA8 GLY 35 H -0.07 0.08 0.05 -0.55 8.43 7.94 2jzwA8 GLY 35 HA2 -0.21 0.07 0.63 -0.51 4.01 3.99 2jzwA8 GLY 35 HA3 -0.17 0.07 0.13 -0.51 4.01 3.52 2jzwA8 CYS 36 H -0.35 0.50 -0.10 -0.55 8.50 8.00 2jzwA8 CYS 36 HA -0.26 -0.20 0.32 -0.75 4.58 3.68 2jzwA8 CYS 36 HB2 -0.58 0.27 -0.07 -0.04 2.97 2.54 2jzwA8 CYS 36 HB3 -0.13 -0.10 -0.13 -0.04 2.97 2.57 2jzwA8 TRP 37 H -0.08 -0.05 0.21 -0.55 7.97 7.50 2jzwA8 TRP 37 HA 0.02 0.18 0.43 -0.75 4.62 4.50 2jzwA8 TRP 37 HB2 0.05 -0.17 0.19 -0.04 3.23 3.26 2jzwA8 TRP 37 HB3 0.12 0.16 0.06 -0.04 3.23 3.53 2jzwA8 TRP 37 HD1 0.03 0.08 0.02 -0.04 7.22 7.31 2jzwA8 TRP 37 HE1 0.03 -0.10 0.03 -0.04 10.20 10.13 2jzwA8 TRP 37 HE3 -0.23 -0.03 0.09 -0.04 7.59 7.37 2jzwA8 TRP 37 HZ2 0.03 0.10 -0.00 -0.04 7.44 7.52 2jzwA8 TRP 37 HZ3 -0.34 -0.00 0.06 -0.04 7.13 6.81 2jzwA8 TRP 37 HH2 -0.01 0.02 0.02 -0.04 7.19 7.17 2jzwA8 LYS 38 H 0.22 -0.10 -0.10 -0.55 8.42 7.89 2jzwA8 LYS 38 HA 0.15 0.19 0.47 -0.75 4.32 4.38 2jzwA8 LYS 38 HB2 0.14 -0.13 0.16 -0.04 1.87 1.99 2jzwA8 LYS 38 HB3 0.10 0.12 0.04 -0.04 1.79 2.01 2jzwA8 LYS 38 HG2 0.13 0.09 0.05 -0.04 1.46 1.68 2jzwA8 LYS 38 HG3 0.22 -0.11 0.02 -0.04 1.46 1.54 2jzwA8 LYS 38 HD2 0.13 -0.03 0.01 -0.04 1.69 1.76 2jzwA8 LYS 38 HD3 0.09 0.14 0.07 -0.04 1.68 1.95 2jzwA8 LYS 38 HE2 0.21 -0.12 0.01 -0.04 2.99 3.05 2jzwA8 LYS 38 HE3 0.12 0.17 -0.01 -0.04 2.99 3.22 2jzwA8 CYS 39 H 0.11 -0.00 -0.01 -0.55 8.50 8.06 2jzwA8 CYS 39 HA 0.07 0.16 0.39 -0.75 4.58 4.44 2jzwA8 CYS 39 HB2 0.07 0.05 0.14 -0.04 2.97 3.19 2jzwA8 CYS 39 HB3 0.10 -0.10 0.13 -0.04 2.97 3.05 2jzwA8 GLY 40 H 0.05 0.10 -0.41 -0.55 8.43 7.63 2jzwA8 GLY 40 HA2 0.03 0.17 0.20 -0.51 4.01 3.91 2jzwA8 GLY 40 HA3 0.03 0.15 0.65 -0.51 4.01 4.32 2jzwA8 LYS 41 H 0.03 0.12 -0.40 -0.55 8.42 7.62 2jzwA8 LYS 41 HA -0.02 0.02 0.33 -0.75 4.32 3.90 2jzwA8 LYS 41 HB2 0.18 -0.07 0.03 -0.04 1.87 1.97 2jzwA8 LYS 41 HB3 0.08 0.10 0.02 -0.04 1.79 1.94 2jzwA8 LYS 41 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 2jzwA8 LYS 41 HG3 0.05 0.03 -0.03 -0.04 1.46 1.48 2jzwA8 LYS 41 HD2 0.04 0.04 -0.00 -0.04 1.69 1.72 2jzwA8 LYS 41 HD3 0.08 -0.05 -0.01 -0.04 1.68 1.66 2jzwA8 LYS 41 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 2jzwA8 LYS 41 HE3 0.07 0.03 -0.02 -0.04 2.99 3.03 2jzwA8 GLU 42 H -0.06 0.12 0.18 -0.55 8.60 8.29 2jzwA8 GLU 42 HA -0.27 0.04 0.72 -0.75 4.29 4.03 2jzwA8 GLU 42 HB2 -0.11 0.01 0.12 -0.04 2.09 2.07 2jzwA8 GLU 42 HB3 -0.09 0.02 0.07 -0.04 1.99 1.94 2jzwA8 GLU 42 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 2jzwA8 GLU 42 HG3 -0.04 0.04 -0.08 -0.04 2.34 2.22 2jzwA8 GLY 43 H -0.11 0.18 0.15 -0.55 8.43 8.10 2jzwA8 GLY 43 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 2jzwA8 GLY 43 HA3 0.01 0.12 0.52 -0.51 4.01 4.16 2jzwA8 HIS 44 H -0.27 0.15 -0.30 -0.55 8.41 7.44 2jzwA8 HIS 44 HA -0.07 0.09 0.40 -0.75 4.63 4.29 2jzwA8 HIS 44 HB2 -0.05 -0.07 0.03 -0.04 3.26 3.13 2jzwA8 HIS 44 HB3 -0.04 0.18 -0.20 -0.04 3.20 3.10 2jzwA8 HIS 44 HD2 -0.04 0.16 -0.28 -0.04 6.97 6.76 2jzwA8 HIS 44 HE1 -0.02 -0.06 -0.13 -0.04 7.75 7.50 2jzwA8 GLN 45 H 0.03 0.14 0.12 -0.55 8.47 8.22 2jzwA8 GLN 45 HA -0.27 0.21 0.71 -0.75 4.36 4.25 2jzwA8 GLN 45 HB2 -0.10 -0.05 0.10 -0.04 2.15 2.05 2jzwA8 GLN 45 HB3 -0.24 -0.07 0.15 -0.04 2.02 1.81 2jzwA8 GLN 45 HG2 -0.31 0.11 -0.10 -0.04 2.40 2.06 2jzwA8 GLN 45 HG3 -0.15 -0.00 -0.12 -0.04 2.39 2.08 2jzwA8 GLN 45 HE21 -0.20 0.06 -0.04 -0.04 6.97 6.74 2jzwA8 GLN 45 HE22 -0.14 0.04 -0.01 -0.04 7.69 7.53 2jzwA8 MET 46 H -0.19 0.17 0.20 -0.55 8.47 8.10 2jzwA8 MET 46 HA 0.08 0.01 0.44 -0.75 4.52 4.29 2jzwA8 MET 46 HB2 0.19 -0.24 0.26 -0.04 2.15 2.33 2jzwA8 MET 46 HB3 0.12 0.03 0.20 -0.04 2.03 2.34 2jzwA8 MET 46 HG2 0.16 -0.01 0.09 -0.04 2.63 2.82 2jzwA8 MET 46 HG3 0.31 0.05 0.05 -0.04 2.56 2.93 2jzwA8 MET 46 HE3 -0.19 -0.03 -0.01 -0.04 2.10 1.83 2jzwA8 LYS 47 H -0.04 -0.03 -0.14 -0.55 8.42 7.65 2jzwA8 LYS 47 HA 0.00 0.13 0.39 -0.75 4.32 4.09 2jzwA8 LYS 47 HB2 -0.05 -0.18 0.10 -0.04 1.87 1.70 2jzwA8 LYS 47 HB3 -0.02 0.13 -0.00 -0.04 1.79 1.85 2jzwA8 LYS 47 HG2 -0.04 0.10 0.05 -0.04 1.46 1.52 2jzwA8 LYS 47 HG3 -0.08 -0.10 0.07 -0.04 1.46 1.31 2jzwA8 LYS 47 HD2 -0.03 0.07 0.01 -0.04 1.69 1.70 2jzwA8 LYS 47 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 2jzwA8 LYS 47 HE2 -0.06 -0.04 0.03 -0.04 2.99 2.87 2jzwA8 LYS 47 HE3 -0.04 0.06 0.02 -0.04 2.99 2.98 2jzwA8 ASP 48 H -0.01 -0.12 -0.14 -0.55 8.40 7.59 2jzwA8 ASP 48 HA -0.01 0.05 0.33 -0.75 4.63 4.25 2jzwA8 ASP 48 HB2 0.10 0.03 0.14 -0.04 2.71 2.94 2jzwA8 ASP 48 HB3 0.02 0.08 0.02 -0.04 2.70 2.79 2jzwA8 CYS 49 H 0.10 0.37 -0.32 -0.55 8.50 8.10 2jzwA8 CYS 49 HA -0.20 -0.06 0.24 -0.75 4.58 3.81 2jzwA8 CYS 49 HB2 0.21 0.03 0.03 -0.04 2.97 3.20 2jzwA8 CYS 49 HB3 0.07 0.23 -0.01 -0.04 2.97 3.22 2jzwA8 THR 50 H -0.10 0.01 0.08 -0.55 8.28 7.73 2jzwA8 THR 50 HA -0.01 0.15 0.47 -0.75 4.39 4.24 2jzwA8 THR 50 HB -0.04 0.20 -0.07 -0.04 4.32 4.37 2jzwA8 THR 50 HG23 -0.07 -0.02 -0.01 -0.04 1.22 1.08 2jzwA8 GLU 51 H 0.00 0.02 -0.05 -0.55 8.60 8.03 2jzwA8 GLU 51 HA -0.01 0.23 0.66 -0.75 4.29 4.42 2jzwA8 GLU 51 HB2 0.05 -0.13 0.19 -0.04 2.09 2.15 2jzwA8 GLU 51 HB3 0.03 0.10 0.11 -0.04 1.99 2.19 2jzwA8 GLU 51 HG2 -0.08 -0.18 -0.06 -0.04 2.34 1.98 2jzwA8 GLU 51 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 2jzwA8 ARG 52 H 0.04 0.06 0.04 -0.55 8.46 8.06 2jzwA8 ARG 52 HA 0.02 0.18 0.51 -0.75 4.34 4.30 2jzwA8 ARG 52 HB2 0.05 -0.06 0.13 -0.04 1.90 1.98 2jzwA8 ARG 52 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 2jzwA8 ARG 52 HG2 0.03 0.06 -0.04 -0.04 1.67 1.67 2jzwA8 ARG 52 HG3 0.04 -0.09 0.05 -0.04 1.67 1.62 2jzwA8 ARG 52 HD2 0.03 0.02 0.01 -0.04 3.22 3.23 2jzwA8 ARG 52 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2jzwA8 GLN 53 H 0.02 0.55 -0.33 -0.55 8.47 8.16 2jzwA8 GLN 53 HA 0.03 0.04 0.30 -0.75 4.36 3.99 2jzwA8 GLN 53 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 2jzwA8 GLN 53 HB3 0.02 0.02 -0.00 -0.04 2.02 2.01 2jzwA8 GLN 53 HG2 0.02 0.07 -0.14 -0.04 2.40 2.31 2jzwA8 GLN 53 HG3 0.01 -0.10 -0.46 -0.04 2.39 1.80 2jzwA8 GLN 53 HE21 0.00 0.16 -0.09 -0.04 6.97 6.99 2jzwA8 GLN 53 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 2jzwA8 ALA 54 H 0.04 0.39 0.28 -0.55 8.40 8.56 2jzwA8 ALA 54 HA 0.02 0.04 0.54 -0.75 4.34 4.19 2jzwA8 ALA 54 HB3 0.02 0.02 -0.10 -0.04 1.41 1.30 2jzwA8 ASN 55 H 0.02 0.10 0.01 -0.55 8.53 8.12 2jzwA8 ASN 55 HA 0.02 0.06 0.16 -0.75 4.76 4.25 2jzwA8 ASN 55 HB2 0.01 0.02 0.05 -0.04 2.88 2.91 2jzwA8 ASN 55 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.74 2jzwA8 ASN 55 HD21 0.02 -0.10 -0.33 -0.04 7.03 6.58 2jzwA8 ASN 55 HD22 0.02 0.04 -0.15 -0.04 7.74 7.60