============================================================================= 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 -2.048 -2.742 -2.022 -99.200 -91.000 HIS 12 0.900 -13.099 -0.064 -0.155 -99.200 -91.000 TRP 26 1.040 -0.081 1.636 -0.454 -99.200 -91.000 TRP6 26 1.020 -0.853 1.048 -2.643 -99.200 -91.000 HIS 33 0.900 11.353 2.465 -0.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2exfA2 ASN 12 HA -0.05 -0.09 0.23 -0.75 4.76 4.09 2exfA2 ASN 12 HB2 -0.05 -0.01 -0.00 -0.04 2.88 2.78 2exfA2 ASN 12 HB3 -0.06 0.01 -0.01 -0.04 2.79 2.69 2exfA2 ASN 12 HD21 -0.04 -0.04 0.07 -0.04 7.03 6.98 2exfA2 ASN 12 HD22 -0.03 0.01 0.04 -0.04 7.74 7.71 2exfA2 VAL 13 H -0.09 0.12 0.14 -0.55 8.24 7.86 2exfA2 VAL 13 HA -0.15 0.16 0.72 -0.75 4.13 4.11 2exfA2 VAL 13 HB -0.20 -0.09 -0.09 -0.04 2.12 1.69 2exfA2 VAL 13 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.64 2exfA2 VAL 13 HG23 -0.12 -0.02 -0.31 -0.04 0.95 0.45 2exfA2 LYS 14 H -0.28 0.19 -0.02 -0.55 8.42 7.76 2exfA2 LYS 14 HA -0.23 0.12 0.48 -0.75 4.32 3.93 2exfA2 LYS 14 HB2 -0.20 -0.00 0.05 -0.04 1.87 1.67 2exfA2 LYS 14 HB3 -0.15 0.14 0.13 -0.04 1.79 1.86 2exfA2 LYS 14 HG2 -0.13 0.03 -0.46 -0.04 1.46 0.86 2exfA2 LYS 14 HG3 -0.18 -0.05 -0.07 -0.04 1.46 1.13 2exfA2 LYS 14 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.48 2exfA2 LYS 14 HD3 -0.10 0.00 -0.03 -0.04 1.68 1.51 2exfA2 LYS 14 HE2 -0.09 0.06 -0.01 -0.04 2.99 2.91 2exfA2 LYS 14 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2exfA2 CYS 15 H -0.31 0.47 -0.19 -0.55 8.50 7.92 2exfA2 CYS 15 HA -0.31 -0.18 0.33 -0.75 4.58 3.67 2exfA2 CYS 15 HB2 -0.29 0.29 -0.16 -0.04 2.97 2.76 2exfA2 CYS 15 HB3 -0.19 0.02 -0.12 -0.04 2.97 2.65 2exfA2 PHE 16 H -0.46 -0.01 0.23 -0.55 8.34 7.55 2exfA2 PHE 16 HA -0.45 0.20 0.47 -0.75 4.62 4.07 2exfA2 PHE 16 HB2 -1.74 -0.11 0.19 -0.04 3.15 1.45 2exfA2 PHE 16 HB3 -2.00 0.07 0.05 -0.04 3.06 1.14 2exfA2 PHE 16 HD2 -0.64 -0.03 0.10 -0.04 7.28 6.67 2exfA2 PHE 16 HE2 -0.00 0.01 0.04 -0.04 7.38 7.39 2exfA2 PHE 16 HZ 0.07 0.03 0.03 -0.04 7.32 7.40 2exfA2 ASN 17 H -0.16 -0.06 -0.06 -0.55 8.53 7.71 2exfA2 ASN 17 HA 0.04 0.07 0.30 -0.75 4.76 4.43 2exfA2 ASN 17 HB2 0.12 -0.06 0.14 -0.04 2.88 3.04 2exfA2 ASN 17 HB3 0.05 -0.07 0.02 -0.04 2.79 2.75 2exfA2 ASN 17 HD21 0.10 0.23 0.14 -0.04 7.03 7.45 2exfA2 ASN 17 HD22 0.08 0.30 -0.00 -0.04 7.74 8.07 2exfA2 CYS 18 H -0.04 -0.11 -0.52 -0.55 8.50 7.27 2exfA2 CYS 18 HA 0.01 0.24 0.78 -0.75 4.58 4.87 2exfA2 CYS 18 HB2 0.04 0.04 0.01 -0.04 2.97 3.02 2exfA2 CYS 18 HB3 0.05 0.02 -0.37 -0.04 2.97 2.63 2exfA2 GLY 19 H -0.09 0.14 -0.07 -0.55 8.43 7.87 2exfA2 GLY 19 HA2 -0.12 0.11 0.25 -0.51 4.01 3.74 2exfA2 GLY 19 HA3 -0.06 0.15 0.66 -0.51 4.01 4.25 2exfA2 LYS 20 H -0.03 0.15 -0.40 -0.55 8.42 7.59 2exfA2 LYS 20 HA -0.08 0.00 0.32 -0.75 4.32 3.81 2exfA2 LYS 20 HB2 0.11 -0.04 0.03 -0.04 1.87 1.93 2exfA2 LYS 20 HB3 0.03 0.06 0.02 -0.04 1.79 1.85 2exfA2 LYS 20 HG2 -0.00 0.00 0.02 -0.04 1.46 1.43 2exfA2 LYS 20 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 2exfA2 LYS 20 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 2exfA2 LYS 20 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 2exfA2 LYS 20 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2exfA2 LYS 20 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 2exfA2 GLU 21 H -0.13 0.06 0.20 -0.55 8.60 8.18 2exfA2 GLU 21 HA -0.27 0.12 0.39 -0.75 4.29 3.79 2exfA2 GLU 21 HB2 -0.10 -0.03 0.14 -0.04 2.09 2.07 2exfA2 GLU 21 HB3 -0.12 -0.01 0.31 -0.04 1.99 2.13 2exfA2 GLU 21 HG2 -0.09 -0.02 0.12 -0.04 2.34 2.31 2exfA2 GLU 21 HG3 -0.13 0.14 0.27 -0.04 2.34 2.58 2exfA2 GLY 22 H -0.12 0.18 0.13 -0.55 8.43 8.07 2exfA2 GLY 22 HA2 -0.04 0.02 0.41 -0.51 4.01 3.88 2exfA2 GLY 22 HA3 -0.01 0.09 0.51 -0.51 4.01 4.10 2exfA2 HIS 23 H -0.36 0.61 -0.38 -0.55 8.41 7.74 2exfA2 HIS 23 HA -0.02 0.11 0.67 -0.75 4.63 4.63 2exfA2 HIS 23 HB2 -0.02 -0.10 0.02 -0.04 3.26 3.13 2exfA2 HIS 23 HB3 -0.02 0.03 -0.02 -0.04 3.20 3.15 2exfA2 HIS 23 HD2 -0.03 0.02 -0.33 -0.04 6.97 6.58 2exfA2 HIS 23 HE1 -0.03 -0.07 -0.10 -0.04 7.75 7.51 2exfA2 THR 24 H 0.11 0.09 0.12 -0.55 8.28 8.05 2exfA2 THR 24 HA -0.11 0.18 0.71 -0.75 4.39 4.41 2exfA2 THR 24 HB 0.01 -0.09 0.17 -0.04 4.32 4.37 2exfA2 THR 24 HG23 -0.06 0.06 -0.18 -0.04 1.22 1.00 2exfA2 ALA 25 H 0.02 0.17 0.19 -0.55 8.40 8.23 2exfA2 ALA 25 HA 0.08 0.05 0.43 -0.75 4.34 4.14 2exfA2 ALA 25 HB3 0.20 0.02 0.17 -0.04 1.41 1.75 2exfA2 ARG 26 H 0.13 -0.00 -0.20 -0.55 8.46 7.84 2exfA2 ARG 26 HA 0.11 0.16 0.35 -0.75 4.34 4.21 2exfA2 ARG 26 HB2 0.07 0.09 0.03 -0.04 1.90 2.05 2exfA2 ARG 26 HB3 0.11 -0.03 0.08 -0.04 1.80 1.93 2exfA2 ARG 26 HG2 0.08 -0.18 0.03 -0.04 1.67 1.56 2exfA2 ARG 26 HG3 0.06 0.10 -0.11 -0.04 1.67 1.68 2exfA2 ARG 26 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 2exfA2 ARG 26 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2exfA2 ASN 27 H 0.08 -0.04 -0.17 -0.55 8.53 7.86 2exfA2 ASN 27 HA 0.02 0.13 0.46 -0.75 4.76 4.61 2exfA2 ASN 27 HB2 0.10 -0.19 0.11 -0.04 2.88 2.86 2exfA2 ASN 27 HB3 0.00 0.05 0.04 -0.04 2.79 2.84 2exfA2 ASN 27 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2exfA2 ASN 27 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2exfA2 CYS 28 H 0.08 0.16 -0.57 -0.55 8.50 7.62 2exfA2 CYS 28 HA -0.15 0.04 0.47 -0.75 4.58 4.19 2exfA2 CYS 28 HB2 0.19 0.01 -0.07 -0.04 2.97 3.06 2exfA2 CYS 28 HB3 0.08 0.07 0.18 -0.04 2.97 3.26 2exfA2 ARG 29 H -0.06 0.25 0.11 -0.55 8.46 8.20 2exfA2 ARG 29 HA 0.02 0.17 0.63 -0.75 4.34 4.40 2exfA2 ARG 29 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.01 2exfA2 ARG 29 HB3 -0.00 -0.02 0.13 -0.04 1.80 1.87 2exfA2 ARG 29 HG2 0.00 0.07 -0.15 -0.04 1.67 1.56 2exfA2 ARG 29 HG3 -0.03 0.11 0.05 -0.04 1.67 1.76 2exfA2 ARG 29 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2exfA2 ARG 29 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 2exfA2 ALA 30 H 0.03 0.50 -0.41 -0.55 8.40 7.98 2exfA2 ALA 30 HA 0.01 0.17 0.73 -0.75 4.34 4.50 2exfA2 ALA 30 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 2exfA2 PRO 31 HA 0.04 0.01 0.43 -0.51 4.44 4.41 2exfA2 PRO 31 HB2 0.03 0.03 0.19 -0.04 2.28 2.49 2exfA2 PRO 31 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2exfA2 PRO 31 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2exfA2 PRO 31 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2exfA2 PRO 31 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 2exfA2 PRO 31 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 2exfA2 ARG 32 H 0.07 0.11 0.29 -0.55 8.46 8.38 2exfA2 ARG 32 HA 0.15 0.15 0.63 -0.75 4.34 4.52 2exfA2 ARG 32 HB2 0.30 -0.14 0.19 -0.04 1.90 2.21 2exfA2 ARG 32 HB3 0.16 0.11 0.13 -0.04 1.80 2.16 2exfA2 ARG 32 HG2 0.08 -0.04 0.08 -0.04 1.67 1.75 2exfA2 ARG 32 HG3 0.09 0.15 -0.16 -0.04 1.67 1.71 2exfA2 ARG 32 HD2 0.16 -0.06 0.04 -0.04 3.22 3.33 2exfA2 ARG 32 HD3 0.14 0.08 0.07 -0.04 3.22 3.47 2exfA2 LYS 33 H 0.31 0.07 0.14 -0.55 8.42 8.39 2exfA2 LYS 33 HA 0.07 0.10 0.56 -0.75 4.32 4.29 2exfA2 LYS 33 HB2 0.23 0.10 -0.00 -0.04 1.87 2.15 2exfA2 LYS 33 HB3 0.38 -0.07 0.03 -0.04 1.79 2.08 2exfA2 LYS 33 HG2 0.05 -0.05 -0.51 -0.04 1.46 0.91 2exfA2 LYS 33 HG3 -0.10 -0.01 -0.58 -0.04 1.46 0.73 2exfA2 LYS 33 HD2 0.10 0.08 -0.10 -0.04 1.69 1.73 2exfA2 LYS 33 HD3 -0.01 0.07 -0.38 -0.04 1.68 1.32 2exfA2 LYS 33 HE2 -0.02 -0.40 0.05 -0.04 2.99 2.58 2exfA2 LYS 33 HE3 0.04 0.06 0.03 -0.04 2.99 3.08 2exfA2 LYS 34 H -0.03 0.09 0.11 -0.55 8.42 8.04 2exfA2 LYS 34 HA -0.09 0.15 0.67 -0.75 4.32 4.30 2exfA2 LYS 34 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 2exfA2 LYS 34 HB3 -0.06 -0.09 0.15 -0.04 1.79 1.74 2exfA2 LYS 34 HG2 -0.09 -0.02 -0.12 -0.04 1.46 1.19 2exfA2 LYS 34 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 2exfA2 LYS 34 HD2 -0.07 -0.08 -0.03 -0.04 1.69 1.46 2exfA2 LYS 34 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.56 2exfA2 LYS 34 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 2exfA2 LYS 34 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 2exfA2 GLY 35 H -0.11 0.02 -0.01 -0.55 8.43 7.79 2exfA2 GLY 35 HA2 -0.22 0.04 0.33 -0.51 4.01 3.65 2exfA2 GLY 35 HA3 -0.19 0.03 0.11 -0.51 4.01 3.45 2exfA2 CYS 36 H -0.28 0.69 0.04 -0.55 8.50 8.40 2exfA2 CYS 36 HA -0.15 -0.25 0.31 -0.75 4.58 3.74 2exfA2 CYS 36 HB2 -0.10 0.35 0.04 -0.04 2.97 3.22 2exfA2 CYS 36 HB3 0.01 -0.34 0.03 -0.04 2.97 2.63 2exfA2 TRP 37 H -0.05 -0.05 0.21 -0.55 7.97 7.54 2exfA2 TRP 37 HA -0.04 0.19 0.41 -0.75 4.62 4.43 2exfA2 TRP 37 HB2 -0.25 -0.18 0.21 -0.04 3.23 2.97 2exfA2 TRP 37 HB3 -0.10 0.10 -0.01 -0.04 3.23 3.18 2exfA2 TRP 37 HD1 -0.03 0.09 -0.03 -0.04 7.22 7.21 2exfA2 TRP 37 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.15 2exfA2 TRP 37 HE3 -1.18 -0.03 0.08 -0.04 7.59 6.42 2exfA2 TRP 37 HZ2 0.01 0.07 0.04 -0.04 7.44 7.51 2exfA2 TRP 37 HZ3 -0.53 0.02 0.06 -0.04 7.13 6.63 2exfA2 TRP 37 HH2 -0.01 -0.00 0.05 -0.04 7.19 7.19 2exfA2 LYS 38 H 0.17 -0.12 -0.08 -0.55 8.42 7.84 2exfA2 LYS 38 HA 0.13 0.20 0.38 -0.75 4.32 4.28 2exfA2 LYS 38 HB2 0.13 0.04 0.08 -0.04 1.87 2.08 2exfA2 LYS 38 HB3 0.10 -0.15 0.17 -0.04 1.79 1.87 2exfA2 LYS 38 HG2 0.07 -0.00 0.02 -0.04 1.46 1.51 2exfA2 LYS 38 HG3 0.07 -0.03 -0.11 -0.04 1.46 1.35 2exfA2 LYS 38 HD2 0.08 0.07 -0.06 -0.04 1.69 1.74 2exfA2 LYS 38 HD3 0.09 0.00 0.00 -0.04 1.68 1.73 2exfA2 LYS 38 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2exfA2 LYS 38 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 2exfA2 CYS 39 H 0.10 -0.04 -0.00 -0.55 8.50 8.01 2exfA2 CYS 39 HA 0.06 0.17 0.41 -0.75 4.58 4.47 2exfA2 CYS 39 HB2 0.07 0.08 0.06 -0.04 2.97 3.14 2exfA2 CYS 39 HB3 0.07 -0.07 0.08 -0.04 2.97 3.02 2exfA2 GLY 40 H 0.06 -0.05 -0.28 -0.55 8.43 7.61 2exfA2 GLY 40 HA2 0.04 0.22 0.18 -0.51 4.01 3.94 2exfA2 GLY 40 HA3 0.03 0.19 0.67 -0.51 4.01 4.39 2exfA2 LYS 41 H 0.02 -0.01 -0.14 -0.55 8.42 7.74 2exfA2 LYS 41 HA -0.07 0.11 0.48 -0.75 4.32 4.09 2exfA2 LYS 41 HB2 0.10 -0.09 0.07 -0.04 1.87 1.91 2exfA2 LYS 41 HB3 -0.00 0.09 0.05 -0.04 1.79 1.89 2exfA2 LYS 41 HG2 0.03 0.04 0.00 -0.04 1.46 1.49 2exfA2 LYS 41 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 2exfA2 LYS 41 HD2 0.10 -0.09 -0.05 -0.04 1.69 1.61 2exfA2 LYS 41 HD3 0.11 0.01 -0.01 -0.04 1.68 1.74 2exfA2 LYS 41 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2exfA2 LYS 41 HE3 0.04 0.07 -0.04 -0.04 2.99 3.02 2exfA2 GLU 42 H -0.14 0.15 0.21 -0.55 8.60 8.27 2exfA2 GLU 42 HA -0.30 0.11 0.74 -0.75 4.29 4.10 2exfA2 GLU 42 HB2 -0.10 0.07 0.09 -0.04 2.09 2.10 2exfA2 GLU 42 HB3 -0.13 -0.00 0.08 -0.04 1.99 1.89 2exfA2 GLU 42 HG2 -0.09 0.07 0.09 -0.04 2.34 2.36 2exfA2 GLU 42 HG3 -0.07 0.03 0.12 -0.04 2.34 2.38 2exfA2 GLY 43 H -0.14 0.17 0.04 -0.55 8.43 7.96 2exfA2 GLY 43 HA2 -0.06 0.04 0.36 -0.51 4.01 3.85 2exfA2 GLY 43 HA3 -0.04 0.16 0.62 -0.51 4.01 4.24 2exfA2 HIS 44 H -0.38 0.27 -0.78 -0.55 8.41 6.97 2exfA2 HIS 44 HA -0.06 0.14 0.74 -0.75 4.63 4.69 2exfA2 HIS 44 HB2 -0.05 -0.03 -0.05 -0.04 3.26 3.10 2exfA2 HIS 44 HB3 -0.04 0.07 -0.12 -0.04 3.20 3.07 2exfA2 HIS 44 HD2 -0.05 0.03 -0.31 -0.04 6.97 6.60 2exfA2 HIS 44 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 2exfA2 GLN 45 H -0.00 0.13 0.11 -0.55 8.47 8.16 2exfA2 GLN 45 HA -0.21 0.25 0.51 -0.75 4.36 4.15 2exfA2 GLN 45 HB2 -0.12 -0.07 0.09 -0.04 2.15 2.02 2exfA2 GLN 45 HB3 -0.30 -0.07 0.16 -0.04 2.02 1.78 2exfA2 GLN 45 HG2 -0.15 -0.01 -0.11 -0.04 2.40 2.09 2exfA2 GLN 45 HG3 -0.19 0.05 0.01 -0.04 2.39 2.22 2exfA2 GLN 45 HE21 -0.26 -0.06 0.01 -0.04 6.97 6.63 2exfA2 GLN 45 HE22 -0.36 0.17 0.03 -0.04 7.69 7.48 2exfA2 MET 46 H -0.23 0.23 0.19 -0.55 8.47 8.11 2exfA2 MET 46 HA 0.05 0.07 0.53 -0.75 4.52 4.40 2exfA2 MET 46 HB2 0.06 -0.32 0.25 -0.04 2.15 2.10 2exfA2 MET 46 HB3 -0.01 0.08 0.22 -0.04 2.03 2.28 2exfA2 MET 46 HG2 0.08 0.01 0.10 -0.04 2.63 2.78 2exfA2 MET 46 HG3 0.14 0.03 0.06 -0.04 2.56 2.76 2exfA2 MET 46 HE3 0.10 0.00 0.01 -0.04 2.10 2.17 2exfA2 LYS 47 H -0.06 0.01 -0.07 -0.55 8.42 7.74 2exfA2 LYS 47 HA 0.02 0.14 0.44 -0.75 4.32 4.17 2exfA2 LYS 47 HB2 -0.04 -0.07 0.04 -0.04 1.87 1.76 2exfA2 LYS 47 HB3 -0.00 0.10 0.02 -0.04 1.79 1.87 2exfA2 LYS 47 HG2 -0.05 -0.14 0.09 -0.04 1.46 1.32 2exfA2 LYS 47 HG3 -0.00 0.06 0.04 -0.04 1.46 1.52 2exfA2 LYS 47 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.64 2exfA2 LYS 47 HD3 0.10 0.00 0.01 -0.04 1.68 1.75 2exfA2 LYS 47 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 2exfA2 LYS 47 HE3 0.08 0.03 0.01 -0.04 2.99 3.06 2exfA2 ASP 48 H -0.02 -0.13 -0.36 -0.55 8.40 7.34 2exfA2 ASP 48 HA -0.01 0.11 0.36 -0.75 4.63 4.33 2exfA2 ASP 48 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 2exfA2 ASP 48 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 2exfA2 CYS 49 H 0.02 0.41 -0.10 -0.55 8.50 8.28 2exfA2 CYS 49 HA -0.38 -0.07 0.26 -0.75 4.58 3.64 2exfA2 CYS 49 HB2 0.11 0.09 0.08 -0.04 2.97 3.21 2exfA2 CYS 49 HB3 -0.01 0.13 0.05 -0.04 2.97 3.10 2exfA2 THR 50 H -0.25 0.07 0.07 -0.55 8.28 7.62 2exfA2 THR 50 HA -0.06 0.15 0.63 -0.75 4.39 4.36 2exfA2 THR 50 HB -0.06 0.18 -0.07 -0.04 4.32 4.32 2exfA2 THR 50 HG23 -0.09 -0.02 0.02 -0.04 1.22 1.09 2exfA2 GLU 51 H -0.09 -0.00 -0.09 -0.55 8.60 7.88 2exfA2 GLU 51 HA -0.04 0.20 0.63 -0.75 4.29 4.32 2exfA2 GLU 51 HB2 -0.02 -0.10 0.14 -0.04 2.09 2.07 2exfA2 GLU 51 HB3 -0.00 0.10 0.09 -0.04 1.99 2.14 2exfA2 GLU 51 HG2 -0.05 0.11 -0.00 -0.04 2.34 2.36 2exfA2 GLU 51 HG3 -0.17 -0.13 -0.01 -0.04 2.34 2.00 2exfA2 ARG 52 H -0.00 0.08 -0.06 -0.55 8.46 7.92 2exfA2 ARG 52 HA -0.00 0.14 0.28 -0.75 4.34 4.00 2exfA2 ARG 52 HB2 0.00 0.06 0.03 -0.04 1.90 1.96 2exfA2 ARG 52 HB3 -0.00 0.18 -0.03 -0.04 1.80 1.91 2exfA2 ARG 52 HG2 0.00 -0.07 -0.17 -0.04 1.67 1.39 2exfA2 ARG 52 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2exfA2 ARG 52 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 2exfA2 ARG 52 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 2exfA2 GLN 53 H 0.01 0.15 -0.08 -0.55 8.47 8.00 2exfA2 GLN 53 HA 0.03 0.08 0.32 -0.75 4.36 4.04 2exfA2 GLN 53 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 2exfA2 GLN 53 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2exfA2 GLN 53 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 2exfA2 GLN 53 HG3 0.01 -0.11 0.00 -0.04 2.39 2.25 2exfA2 GLN 53 HE21 0.03 0.04 -0.00 -0.04 6.97 6.99 2exfA2 GLN 53 HE22 0.04 0.36 0.11 -0.04 7.69 8.16 2exfA2 ALA 54 H 0.01 0.08 -0.23 -0.55 8.40 7.72 2exfA2 ALA 54 HA 0.02 0.11 0.58 -0.75 4.34 4.30 2exfA2 ALA 54 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2exfA2 ASN 55 H 0.02 0.48 -0.31 -0.55 8.53 8.18 2exfA2 ASN 55 HA 0.01 0.09 0.12 -0.75 4.76 4.23 2exfA2 ASN 55 HB2 0.02 0.17 0.05 -0.04 2.88 3.08 2exfA2 ASN 55 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 2exfA2 ASN 55 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 2exfA2 ASN 55 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68