============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 13 1.000 -0.635 0.478 6.685 -99.200 -91.000 PHE 22 1.000 -7.413 -6.681 11.835 -99.200 -91.000 HIS 25 0.900 0.807 -7.231 0.422 -99.200 -91.000 PHE 28 1.000 -5.173 -13.313 1.000 -99.200 -91.000 TYR 30 0.840 -1.053 -10.083 5.227 -99.200 -91.000 TYR 41 0.840 10.086 -8.989 11.043 -99.200 -91.000 TRP 42 1.040 2.746 -5.464 9.485 -99.200 -91.000 TRP6 42 1.020 0.958 -4.408 10.605 -99.200 -91.000 HIS 61 0.900 2.596 4.993 2.348 -99.200 -91.000 HIS 69 0.900 -1.637 -14.611 2.479 -99.200 -91.000 HIS 71 0.900 -6.232 -16.908 4.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rprA4 GLY 1 HA2 0.01 -0.06 0.16 -0.51 4.01 3.61 2rprA4 GLY 1 HA3 0.01 -0.02 0.19 -0.51 4.01 3.68 2rprA4 SER 2 H 0.01 0.17 -0.04 -0.55 8.46 8.06 2rprA4 SER 2 HA 0.01 0.16 0.90 -0.75 4.49 4.80 2rprA4 SER 2 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 2rprA4 SER 2 HB3 0.02 -0.00 0.18 -0.04 3.93 4.08 2rprA4 SER 3 H 0.01 0.14 -0.13 -0.55 8.46 7.94 2rprA4 SER 3 HA 0.01 0.21 0.77 -0.75 4.49 4.73 2rprA4 SER 3 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 2rprA4 SER 3 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 2rprA4 GLY 4 H 0.01 0.02 0.04 -0.55 8.43 7.95 2rprA4 GLY 4 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 2rprA4 GLY 4 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 2rprA4 SER 5 H 0.01 0.16 0.28 -0.55 8.46 8.37 2rprA4 SER 5 HA 0.00 0.03 0.69 -0.75 4.49 4.46 2rprA4 SER 5 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2rprA4 SER 5 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 2rprA4 SER 6 H 0.00 0.06 0.16 -0.55 8.46 8.13 2rprA4 SER 6 HA 0.00 0.10 0.48 -0.75 4.49 4.32 2rprA4 SER 6 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2rprA4 SER 6 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 2rprA4 GLY 7 H -0.00 0.06 0.17 -0.55 8.43 8.11 2rprA4 GLY 7 HA2 -0.01 0.01 0.27 -0.51 4.01 3.76 2rprA4 GLY 7 HA3 -0.01 0.23 0.90 -0.51 4.01 4.62 2rprA4 LEU 8 H -0.00 -0.06 0.10 -0.55 8.37 7.86 2rprA4 LEU 8 HA -0.01 0.10 0.59 -0.75 4.35 4.27 2rprA4 LEU 8 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 2rprA4 LEU 8 HB3 0.01 -0.09 0.19 -0.04 1.64 1.72 2rprA4 LEU 8 HG 0.02 -0.02 -0.15 -0.04 1.64 1.45 2rprA4 LEU 8 HD13 0.02 0.02 -0.23 -0.04 0.93 0.71 2rprA4 LEU 8 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2rprA4 ARG 9 H -0.05 0.19 0.28 -0.55 8.46 8.33 2rprA4 ARG 9 HA -0.09 0.05 0.55 -0.75 4.34 4.10 2rprA4 ARG 9 HB2 -0.08 -0.05 0.23 -0.04 1.90 1.96 2rprA4 ARG 9 HB3 -0.10 0.08 0.08 -0.04 1.80 1.81 2rprA4 ARG 9 HG2 -0.04 -0.01 -0.05 -0.04 1.67 1.52 2rprA4 ARG 9 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.62 2rprA4 ARG 9 HD2 -0.06 0.01 0.04 -0.04 3.22 3.17 2rprA4 ARG 9 HD3 -0.05 0.01 0.03 -0.04 3.22 3.16 2rprA4 PRO 10 HA -1.25 0.13 0.47 -0.51 4.44 3.28 2rprA4 PRO 10 HB2 -0.27 -0.03 0.14 -0.04 2.28 2.08 2rprA4 PRO 10 HB3 -0.41 0.02 0.16 -0.04 2.02 1.74 2rprA4 PRO 10 HG2 -0.14 -0.01 -0.02 -0.04 2.03 1.82 2rprA4 PRO 10 HG3 -0.10 0.01 0.08 -0.04 2.03 1.97 2rprA4 PRO 10 HD2 -0.12 0.03 0.21 -0.04 3.68 3.76 2rprA4 PRO 10 HD3 -0.13 0.16 0.23 -0.04 3.65 3.87 2rprA4 LEU 11 H -0.21 0.18 0.22 -0.55 8.37 8.01 2rprA4 LEU 11 HA -0.22 0.03 0.57 -0.75 4.35 3.98 2rprA4 LEU 11 HB2 -0.07 0.26 -0.48 -0.04 1.64 1.31 2rprA4 LEU 11 HB3 0.23 -0.05 -0.15 -0.04 1.64 1.63 2rprA4 LEU 11 HG -1.23 0.08 -0.15 -0.04 1.64 0.31 2rprA4 LEU 11 HD13 -0.40 0.01 0.06 -0.04 0.93 0.55 2rprA4 LEU 11 HD23 -0.21 0.01 -0.28 -0.04 0.89 0.38 2rprA4 GLU 12 H -0.38 0.24 0.19 -0.55 8.60 8.11 2rprA4 GLU 12 HA -0.03 0.18 0.95 -0.75 4.29 4.64 2rprA4 GLU 12 HB2 -0.08 -0.01 0.04 -0.04 2.09 1.99 2rprA4 GLU 12 HB3 -0.16 0.04 0.13 -0.04 1.99 1.96 2rprA4 GLU 12 HG2 -0.05 -0.06 -0.13 -0.04 2.34 2.06 2rprA4 GLU 12 HG3 0.01 0.03 0.15 -0.04 2.34 2.49 2rprA4 PHE 13 H 0.16 0.25 0.25 -0.55 8.34 8.44 2rprA4 PHE 13 HA -0.01 -0.01 0.91 -0.75 4.62 4.75 2rprA4 PHE 13 HB2 0.03 -0.01 0.00 -0.04 3.15 3.13 2rprA4 PHE 13 HB3 0.03 0.14 0.24 -0.04 3.06 3.44 2rprA4 PHE 13 HD2 -0.10 0.01 -0.08 -0.04 7.28 7.07 2rprA4 PHE 13 HE2 -0.09 0.04 -0.15 -0.04 7.38 7.14 2rprA4 PHE 13 HZ 0.00 0.06 -0.20 -0.04 7.32 7.14 2rprA4 LEU 14 H 0.28 0.58 0.31 -0.55 8.37 9.00 2rprA4 LEU 14 HA 0.15 0.19 0.78 -0.75 4.35 4.71 2rprA4 LEU 14 HB2 0.23 -0.12 -0.14 -0.04 1.64 1.57 2rprA4 LEU 14 HB3 0.21 0.09 -0.09 -0.04 1.64 1.80 2rprA4 LEU 14 HG 0.09 0.16 -0.24 -0.04 1.64 1.60 2rprA4 LEU 14 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.75 2rprA4 LEU 14 HD23 0.08 0.01 -0.18 -0.04 0.89 0.76 2rprA4 ARG 15 H 0.12 0.23 0.18 -0.55 8.46 8.43 2rprA4 ARG 15 HA 0.08 0.17 1.12 -0.75 4.34 4.95 2rprA4 ARG 15 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 2rprA4 ARG 15 HB3 0.04 0.13 0.08 -0.04 1.80 2.01 2rprA4 ARG 15 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 2rprA4 ARG 15 HG3 0.07 0.02 -0.17 -0.04 1.67 1.54 2rprA4 ARG 15 HD2 0.10 -0.19 -0.23 -0.04 3.22 2.86 2rprA4 ARG 15 HD3 0.07 0.05 0.02 -0.04 3.22 3.31 2rprA4 THR 16 H 0.01 0.67 0.29 -0.55 8.28 8.70 2rprA4 THR 16 HA 0.08 0.20 0.88 -0.75 4.39 4.79 2rprA4 THR 16 HB 0.05 -0.17 0.10 -0.04 4.32 4.25 2rprA4 THR 16 HG23 -0.06 -0.01 -0.28 -0.04 1.22 0.82 2rprA4 SER 17 H 0.04 -0.03 0.15 -0.55 8.46 8.07 2rprA4 SER 17 HA 0.01 0.28 0.86 -0.75 4.49 4.89 2rprA4 SER 17 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 2rprA4 SER 17 HB3 0.03 0.06 -0.01 -0.04 3.93 3.97 2rprA4 LEU 18 H 0.02 -0.15 0.12 -0.55 8.37 7.83 2rprA4 LEU 18 HA 0.01 0.23 0.74 -0.75 4.35 4.58 2rprA4 LEU 18 HB2 0.03 -0.10 0.11 -0.04 1.64 1.64 2rprA4 LEU 18 HB3 0.02 0.06 0.05 -0.04 1.64 1.72 2rprA4 LEU 18 HG 0.03 -0.10 0.05 -0.04 1.64 1.58 2rprA4 LEU 18 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2rprA4 LEU 18 HD23 0.02 0.03 -0.06 -0.04 0.89 0.83 2rprA4 GLY 19 H -0.00 -0.13 -0.02 -0.55 8.43 7.73 2rprA4 GLY 19 HA2 -0.03 0.18 0.53 -0.51 4.01 4.18 2rprA4 GLY 19 HA3 -0.08 -0.10 0.34 -0.51 4.01 3.66 2rprA4 GLY 20 H -0.21 0.04 -0.06 -0.55 8.43 7.65 2rprA4 GLY 20 HA2 -0.05 0.26 0.63 -0.51 4.01 4.34 2rprA4 GLY 20 HA3 -0.08 0.01 0.36 -0.51 4.01 3.79 2rprA4 ARG 21 H -0.08 0.18 0.22 -0.55 8.46 8.22 2rprA4 ARG 21 HA 0.02 0.24 1.14 -0.75 4.34 4.98 2rprA4 ARG 21 HB2 0.07 0.03 0.02 -0.04 1.90 1.98 2rprA4 ARG 21 HB3 0.16 -0.05 0.09 -0.04 1.80 1.97 2rprA4 ARG 21 HG2 0.40 -0.03 -0.08 -0.04 1.67 1.91 2rprA4 ARG 21 HG3 0.20 0.19 0.30 -0.04 1.67 2.32 2rprA4 ARG 21 HD2 0.15 -0.03 -0.02 -0.04 3.22 3.28 2rprA4 ARG 21 HD3 0.07 0.00 -0.01 -0.04 3.22 3.24 2rprA4 PHE 22 H 0.25 0.76 0.41 -0.55 8.34 9.21 2rprA4 PHE 22 HA 0.30 0.27 1.03 -0.75 4.62 5.46 2rprA4 PHE 22 HB2 0.12 -0.00 -0.07 -0.04 3.15 3.16 2rprA4 PHE 22 HB3 0.11 -0.04 -0.05 -0.04 3.06 3.04 2rprA4 PHE 22 HD2 0.15 0.17 -0.02 -0.04 7.28 7.53 2rprA4 PHE 22 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 2rprA4 PHE 22 HZ 0.06 0.00 -0.05 -0.04 7.32 7.29 2rprA4 LEU 23 H 0.37 0.38 0.25 -0.55 8.37 8.81 2rprA4 LEU 23 HA -0.22 0.24 1.07 -0.75 4.35 4.68 2rprA4 LEU 23 HB2 -1.58 0.06 -0.16 -0.04 1.64 -0.07 2rprA4 LEU 23 HB3 -0.40 -0.13 -0.02 -0.04 1.64 1.05 2rprA4 LEU 23 HG -0.51 -0.01 -0.56 -0.04 1.64 0.52 2rprA4 LEU 23 HD13 -0.95 0.03 -0.13 -0.04 0.93 -0.15 2rprA4 LEU 23 HD23 -1.02 -0.02 -0.24 -0.04 0.89 -0.44 2rprA4 VAL 24 H -0.27 0.50 0.12 -0.55 8.24 8.04 2rprA4 VAL 24 HA 0.03 0.28 0.77 -0.75 4.13 4.45 2rprA4 VAL 24 HB -0.13 -0.02 -0.04 -0.04 2.12 1.89 2rprA4 VAL 24 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 2rprA4 VAL 24 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.62 2rprA4 HIS 25 H 0.19 0.41 0.04 -0.55 8.41 8.50 2rprA4 HIS 25 HA -0.12 0.09 0.64 -0.75 4.63 4.49 2rprA4 HIS 25 HB2 -0.32 0.14 -0.27 -0.04 3.26 2.77 2rprA4 HIS 25 HB3 -0.37 -0.03 -0.20 -0.04 3.20 2.56 2rprA4 HIS 25 HD2 -0.34 -0.02 -0.26 -0.04 6.97 6.31 2rprA4 HIS 25 HE1 -0.05 0.03 -0.07 -0.04 7.75 7.62 2rprA4 GLU 26 H -0.05 0.22 0.08 -0.55 8.60 8.29 2rprA4 GLU 26 HA -0.20 0.08 0.30 -0.75 4.29 3.71 2rprA4 GLU 26 HB2 -0.35 0.14 -0.40 -0.04 2.09 1.44 2rprA4 GLU 26 HB3 -0.12 0.02 0.23 -0.04 1.99 2.07 2rprA4 GLU 26 HG2 -0.45 -0.02 -0.04 -0.04 2.34 1.79 2rprA4 GLU 26 HG3 -0.24 0.03 -0.07 -0.04 2.34 2.02 2rprA4 SER 27 H -0.15 0.07 -0.16 -0.55 8.46 7.67 2rprA4 SER 27 HA -0.18 0.02 0.19 -0.75 4.49 3.76 2rprA4 SER 27 HB2 -0.56 0.21 0.03 -0.04 3.95 3.58 2rprA4 SER 27 HB3 -0.28 -0.11 0.10 -0.04 3.93 3.60 2rprA4 PHE 28 H -0.03 0.06 -0.75 -0.55 8.34 7.07 2rprA4 PHE 28 HA -0.12 0.13 0.82 -0.75 4.62 4.70 2rprA4 PHE 28 HB2 -0.07 0.31 -0.02 -0.04 3.15 3.34 2rprA4 PHE 28 HB3 -0.37 -0.17 0.08 -0.04 3.06 2.56 2rprA4 PHE 28 HD2 -0.32 -0.04 0.01 -0.04 7.28 6.88 2rprA4 PHE 28 HE2 -0.15 -0.01 -0.39 -0.04 7.38 6.79 2rprA4 PHE 28 HZ -0.19 0.12 0.08 -0.04 7.32 7.29 2rprA4 LEU 29 H -0.04 0.17 0.14 -0.55 8.37 8.09 2rprA4 LEU 29 HA 0.11 0.36 0.93 -0.75 4.35 4.99 2rprA4 LEU 29 HB2 -0.18 -0.06 0.04 -0.04 1.64 1.40 2rprA4 LEU 29 HB3 -0.35 0.03 -0.04 -0.04 1.64 1.24 2rprA4 LEU 29 HG -0.10 0.02 -0.43 -0.04 1.64 1.09 2rprA4 LEU 29 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.44 2rprA4 LEU 29 HD23 -0.20 0.03 -0.14 -0.04 0.89 0.54 2rprA4 TYR 30 H 0.39 0.48 0.29 -0.55 8.29 8.91 2rprA4 TYR 30 HA 0.24 0.04 0.84 -0.75 4.56 4.93 2rprA4 TYR 30 HB2 0.21 0.05 -0.13 -0.04 3.06 3.15 2rprA4 TYR 30 HB3 0.37 -0.11 -0.23 -0.04 2.98 2.96 2rprA4 TYR 30 HD2 0.14 0.13 -0.27 -0.04 7.15 7.12 2rprA4 TYR 30 HE2 0.18 0.10 -0.25 -0.04 6.85 6.84 2rprA4 ARG 31 H 0.53 0.46 0.29 -0.55 8.46 9.18 2rprA4 ARG 31 HA 0.66 0.19 1.02 -0.75 4.34 5.46 2rprA4 ARG 31 HB2 0.21 0.04 -0.01 -0.04 1.90 2.10 2rprA4 ARG 31 HB3 0.21 0.06 0.10 -0.04 1.80 2.13 2rprA4 ARG 31 HG2 0.56 -0.01 -0.28 -0.04 1.67 1.90 2rprA4 ARG 31 HG3 0.30 0.18 -0.04 -0.04 1.67 2.06 2rprA4 ARG 31 HD2 0.29 -0.05 0.06 -0.04 3.22 3.47 2rprA4 ARG 31 HD3 0.17 0.04 -0.01 -0.04 3.22 3.38 2rprA4 LYS 32 H 0.06 0.17 0.12 -0.55 8.42 8.22 2rprA4 LYS 32 HA -1.45 0.18 0.56 -0.75 4.32 2.85 2rprA4 LYS 32 HB2 -1.82 -0.02 0.05 -0.04 1.87 0.04 2rprA4 LYS 32 HB3 -0.43 -0.03 0.15 -0.04 1.79 1.44 2rprA4 LYS 32 HG2 -0.46 0.03 -0.45 -0.04 1.46 0.54 2rprA4 LYS 32 HG3 -0.82 0.03 -0.07 -0.04 1.46 0.55 2rprA4 LYS 32 HD2 -0.23 -0.01 -0.07 -0.04 1.69 1.33 2rprA4 LYS 32 HD3 -0.21 -0.02 -0.07 -0.04 1.68 1.33 2rprA4 LYS 32 HE2 -0.11 -0.00 -0.10 -0.04 2.99 2.73 2rprA4 LYS 32 HE3 -0.18 -0.01 -0.27 -0.04 2.99 2.50 2rprA4 GLU 33 H -0.30 0.54 0.34 -0.55 8.60 8.63 2rprA4 GLU 33 HA -0.07 0.12 0.63 -0.75 4.29 4.21 2rprA4 GLU 33 HB2 0.03 0.01 -0.06 -0.04 2.09 2.04 2rprA4 GLU 33 HB3 0.02 -0.11 -0.01 -0.04 1.99 1.84 2rprA4 GLU 33 HG2 -0.06 -0.00 -0.33 -0.04 2.34 1.91 2rprA4 GLU 33 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2rprA4 LYS 34 H -0.12 0.16 0.20 -0.55 8.42 8.11 2rprA4 LYS 34 HA -0.13 0.24 0.66 -0.75 4.32 4.33 2rprA4 LYS 34 HB2 -0.17 -0.06 0.12 -0.04 1.87 1.72 2rprA4 LYS 34 HB3 -0.14 0.12 -0.14 -0.04 1.79 1.59 2rprA4 LYS 34 HG2 -0.21 -0.08 -0.06 -0.04 1.46 1.07 2rprA4 LYS 34 HG3 -0.51 -0.06 -0.22 -0.04 1.46 0.62 2rprA4 LYS 34 HD2 -0.32 0.04 -0.08 -0.04 1.69 1.29 2rprA4 LYS 34 HD3 -0.23 0.04 -0.09 -0.04 1.68 1.35 2rprA4 LYS 34 HE2 -1.84 -0.06 -0.10 -0.04 2.99 0.95 2rprA4 LYS 34 HE3 -0.51 0.03 -0.07 -0.04 2.99 2.41 2rprA4 ALA 35 H -0.11 0.25 0.13 -0.55 8.40 8.13 2rprA4 ALA 35 HA 0.04 0.15 0.97 -0.75 4.34 4.74 2rprA4 ALA 35 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.32 2rprA4 ALA 36 H 0.12 0.45 0.06 -0.55 8.40 8.49 2rprA4 ALA 36 HA -0.02 0.18 0.67 -0.75 4.34 4.42 2rprA4 ALA 36 HB3 0.12 0.01 0.16 -0.04 1.41 1.65 2rprA4 GLY 37 H 0.00 0.40 -0.59 -0.55 8.43 7.70 2rprA4 GLY 37 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 2rprA4 GLY 37 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 2rprA4 GLU 38 H 0.04 0.54 -0.08 -0.55 8.60 8.56 2rprA4 GLU 38 HA 0.03 0.22 0.88 -0.75 4.29 4.67 2rprA4 GLU 38 HB2 0.04 -0.01 0.04 -0.04 2.09 2.12 2rprA4 GLU 38 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 2rprA4 GLU 38 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 2rprA4 GLU 38 HG3 0.02 0.06 -0.15 -0.04 2.34 2.23 2rprA4 LYS 39 H 0.08 0.05 -0.05 -0.55 8.42 7.95 2rprA4 LYS 39 HA 0.09 0.34 0.84 -0.75 4.32 4.84 2rprA4 LYS 39 HB2 0.16 -0.06 0.09 -0.04 1.87 2.02 2rprA4 LYS 39 HB3 0.09 -0.01 -0.05 -0.04 1.79 1.78 2rprA4 LYS 39 HG2 0.03 0.04 -0.15 -0.04 1.46 1.35 2rprA4 LYS 39 HG3 0.06 -0.02 -0.14 -0.04 1.46 1.31 2rprA4 LYS 39 HD2 0.04 0.04 -0.05 -0.04 1.69 1.67 2rprA4 LYS 39 HD3 0.09 -0.01 0.00 -0.04 1.68 1.72 2rprA4 LYS 39 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2rprA4 LYS 39 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 2rprA4 VAL 40 H 0.16 0.63 0.30 -0.55 8.24 8.78 2rprA4 VAL 40 HA 0.09 0.15 1.12 -0.75 4.13 4.74 2rprA4 VAL 40 HB 0.51 -0.07 0.13 -0.04 2.12 2.65 2rprA4 VAL 40 HG13 -0.36 0.04 -0.04 -0.04 0.97 0.56 2rprA4 VAL 40 HG23 0.14 0.04 -0.24 -0.04 0.95 0.85 2rprA4 TYR 41 H 0.24 0.42 0.20 -0.55 8.29 8.60 2rprA4 TYR 41 HA 0.10 0.18 0.78 -0.75 4.56 4.87 2rprA4 TYR 41 HB2 -0.08 -0.14 0.14 -0.04 3.06 2.94 2rprA4 TYR 41 HB3 0.00 0.07 0.06 -0.04 2.98 3.08 2rprA4 TYR 41 HD2 0.01 -0.03 -0.13 -0.04 7.15 6.96 2rprA4 TYR 41 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.73 2rprA4 TRP 42 H 0.30 0.58 0.50 -0.55 7.97 8.80 2rprA4 TRP 42 HA 0.16 0.28 0.97 -0.75 4.62 5.28 2rprA4 TRP 42 HB2 0.04 0.00 -0.03 -0.04 3.23 3.20 2rprA4 TRP 42 HB3 0.22 -0.16 -0.12 -0.04 3.23 3.13 2rprA4 TRP 42 HD1 0.02 0.16 -0.12 -0.04 7.22 7.24 2rprA4 TRP 42 HE1 0.11 -0.00 -0.11 -0.04 10.20 10.16 2rprA4 TRP 42 HE3 0.24 -0.16 -0.70 -0.04 7.59 6.93 2rprA4 TRP 42 HZ2 0.15 0.04 -0.12 -0.04 7.44 7.47 2rprA4 TRP 42 HZ3 0.19 0.02 -0.18 -0.04 7.13 7.13 2rprA4 TRP 42 HH2 0.15 0.03 -0.16 -0.04 7.19 7.18 2rprA4 MET 43 H 0.50 0.28 0.31 -0.55 8.47 9.01 2rprA4 MET 43 HA 0.32 0.28 0.95 -0.75 4.52 5.31 2rprA4 MET 43 HB2 0.14 0.11 -0.02 -0.04 2.15 2.33 2rprA4 MET 43 HB3 0.17 0.02 -0.15 -0.04 2.03 2.02 2rprA4 MET 43 HG2 0.17 0.11 0.01 -0.04 2.63 2.88 2rprA4 MET 43 HG3 0.17 -0.06 -0.08 -0.04 2.56 2.54 2rprA4 MET 43 HE3 0.04 -0.00 -0.11 -0.04 2.10 2.00 2rprA4 CYS 44 H 0.17 0.75 0.21 -0.55 8.50 9.08 2rprA4 CYS 44 HA -0.37 0.20 0.58 -0.75 4.58 4.24 2rprA4 CYS 44 HB2 -0.12 0.08 0.14 -0.04 2.97 3.03 2rprA4 CYS 44 HB3 -0.00 -0.02 0.03 -0.04 2.97 2.94 2rprA4 ARG 45 H 0.01 0.49 0.33 -0.55 8.46 8.74 2rprA4 ARG 45 HA 0.16 0.12 0.37 -0.75 4.34 4.24 2rprA4 ARG 45 HB2 0.27 0.02 0.06 -0.04 1.90 2.20 2rprA4 ARG 45 HB3 0.15 0.01 -0.12 -0.04 1.80 1.80 2rprA4 ARG 45 HG2 -0.14 0.00 -0.04 -0.04 1.67 1.45 2rprA4 ARG 45 HG3 -0.06 -0.02 -0.40 -0.04 1.67 1.14 2rprA4 ARG 45 HD2 -0.24 0.02 -0.07 -0.04 3.22 2.88 2rprA4 ARG 45 HD3 -0.81 -0.01 -0.09 -0.04 3.22 2.27 2rprA4 ASP 46 H -0.06 0.08 -0.77 -0.55 8.40 7.11 2rprA4 ASP 46 HA -0.06 0.08 0.66 -0.75 4.63 4.55 2rprA4 ASP 46 HB2 -0.24 0.05 0.07 -0.04 2.71 2.55 2rprA4 ASP 46 HB3 -0.27 -0.05 0.19 -0.04 2.70 2.52 2rprA4 GLN 47 H 0.02 0.36 -0.69 -0.55 8.47 7.62 2rprA4 GLN 47 HA 0.02 0.01 0.57 -0.75 4.36 4.21 2rprA4 GLN 47 HB2 0.03 0.07 0.06 -0.04 2.15 2.27 2rprA4 GLN 47 HB3 0.05 0.22 0.06 -0.04 2.02 2.31 2rprA4 GLN 47 HG2 0.03 -0.02 -0.35 -0.04 2.40 2.03 2rprA4 GLN 47 HG3 0.06 -0.01 -0.10 -0.04 2.39 2.29 2rprA4 GLN 47 HE21 0.08 0.38 -0.04 -0.04 6.97 7.35 2rprA4 GLN 47 HE22 0.09 0.14 0.13 -0.04 7.69 8.01 2rprA4 ALA 48 H 0.01 0.07 -0.14 -0.55 8.40 7.80 2rprA4 ALA 48 HA 0.01 0.26 0.76 -0.75 4.34 4.61 2rprA4 ALA 48 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2rprA4 ARG 49 H -0.01 -0.02 0.01 -0.55 8.46 7.89 2rprA4 ARG 49 HA -0.01 0.22 0.64 -0.75 4.34 4.44 2rprA4 ARG 49 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 2rprA4 ARG 49 HB3 -0.05 -0.07 0.12 -0.04 1.80 1.76 2rprA4 ARG 49 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.63 2rprA4 ARG 49 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 2rprA4 ARG 49 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 2rprA4 ARG 49 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 2rprA4 LEU 50 H -0.05 0.01 0.02 -0.55 8.37 7.80 2rprA4 LEU 50 HA -0.02 0.19 0.58 -0.75 4.35 4.35 2rprA4 LEU 50 HB2 -0.13 0.13 0.17 -0.04 1.64 1.77 2rprA4 LEU 50 HB3 0.01 0.00 0.12 -0.04 1.64 1.74 2rprA4 LEU 50 HG -0.16 -0.10 0.03 -0.04 1.64 1.37 2rprA4 LEU 50 HD13 -0.73 -0.01 0.02 -0.04 0.93 0.16 2rprA4 LEU 50 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.79 2rprA4 GLY 51 H -0.00 -0.05 -1.14 -0.55 8.43 6.69 2rprA4 GLY 51 HA2 0.01 0.37 0.08 -0.51 4.01 3.96 2rprA4 GLY 51 HA3 0.01 0.02 0.19 -0.51 4.01 3.72 2rprA4 CYS 52 H 0.03 0.40 -0.32 -0.55 8.50 8.06 2rprA4 CYS 52 HA 0.01 0.06 0.61 -0.75 4.58 4.50 2rprA4 CYS 52 HB2 0.24 0.08 -0.03 -0.04 2.97 3.22 2rprA4 CYS 52 HB3 0.08 -0.06 -0.20 -0.04 2.97 2.75 2rprA4 ARG 53 H -0.04 0.18 0.20 -0.55 8.46 8.26 2rprA4 ARG 53 HA 0.01 0.22 0.73 -0.75 4.34 4.55 2rprA4 ARG 53 HB2 -0.00 -0.03 0.19 -0.04 1.90 2.02 2rprA4 ARG 53 HB3 0.00 0.08 0.04 -0.04 1.80 1.88 2rprA4 ARG 53 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 2rprA4 ARG 53 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2rprA4 ARG 53 HD2 -0.01 0.15 0.14 -0.04 3.22 3.47 2rprA4 ARG 53 HD3 -0.02 -0.03 0.10 -0.04 3.22 3.23 2rprA4 SER 54 H -0.10 -0.01 -0.33 -0.55 8.46 7.47 2rprA4 SER 54 HA -0.13 0.02 0.49 -0.75 4.49 4.12 2rprA4 SER 54 HB2 -0.63 0.16 0.08 -0.04 3.95 3.51 2rprA4 SER 54 HB3 -0.37 -0.15 0.04 -0.04 3.93 3.41 2rprA4 ARG 55 H 0.03 0.02 0.36 -0.55 8.46 8.31 2rprA4 ARG 55 HA 0.24 0.25 1.11 -0.75 4.34 5.19 2rprA4 ARG 55 HB2 0.08 -0.05 0.16 -0.04 1.90 2.05 2rprA4 ARG 55 HB3 0.12 -0.01 0.11 -0.04 1.80 1.98 2rprA4 ARG 55 HG2 0.14 -0.05 0.01 -0.04 1.67 1.72 2rprA4 ARG 55 HG3 0.17 0.15 0.16 -0.04 1.67 2.11 2rprA4 ARG 55 HD2 0.08 -0.03 -0.15 -0.04 3.22 3.08 2rprA4 ARG 55 HD3 0.07 -0.12 -0.83 -0.04 3.22 2.30 2rprA4 ALA 56 H 0.21 0.57 0.34 -0.55 8.40 8.97 2rprA4 ALA 56 HA 0.01 0.10 0.85 -0.75 4.34 4.55 2rprA4 ALA 56 HB3 -0.11 -0.05 -0.08 -0.04 1.41 1.13 2rprA4 ILE 57 H -0.06 0.57 0.27 -0.55 8.25 8.48 2rprA4 ILE 57 HA 0.01 0.29 1.06 -0.75 4.18 4.78 2rprA4 ILE 57 HB -0.17 0.00 0.03 -0.04 1.89 1.72 2rprA4 ILE 57 HG12 -1.40 -0.03 -0.15 -0.04 1.49 -0.13 2rprA4 ILE 57 HG13 -0.49 -0.07 -0.35 -0.04 1.21 0.25 2rprA4 ILE 57 HG23 -0.13 0.01 -0.22 -0.04 0.93 0.54 2rprA4 ILE 57 HD13 -0.55 0.01 -0.11 -0.04 0.88 0.19 2rprA4 THR 58 H 0.24 0.65 0.31 -0.55 8.28 8.93 2rprA4 THR 58 HA 0.02 0.13 0.85 -0.75 4.39 4.64 2rprA4 THR 58 HB 0.14 0.31 0.01 -0.04 4.32 4.74 2rprA4 THR 58 HG23 -0.19 -0.05 -0.22 -0.04 1.22 0.72 2rprA4 GLN 59 H 0.06 0.27 -0.14 -0.55 8.47 8.10 2rprA4 GLN 59 HA 0.08 0.26 0.93 -0.75 4.36 4.88 2rprA4 GLN 59 HB2 0.03 -0.04 -0.19 -0.04 2.15 1.91 2rprA4 GLN 59 HB3 0.04 -0.00 0.15 -0.04 2.02 2.16 2rprA4 GLN 59 HG2 0.05 0.09 -0.10 -0.04 2.40 2.40 2rprA4 GLN 59 HG3 0.04 -0.06 -0.14 -0.04 2.39 2.20 2rprA4 GLN 59 HE21 0.03 0.00 -0.07 -0.04 6.97 6.89 2rprA4 GLN 59 HE22 0.02 0.03 -0.04 -0.04 7.69 7.67 2rprA4 GLY 60 H 0.09 0.27 -0.00 -0.55 8.43 8.25 2rprA4 GLY 60 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 2rprA4 GLY 60 HA3 0.07 0.09 0.58 -0.51 4.01 4.24 2rprA4 HIS 61 H 0.14 0.33 0.25 -0.55 8.41 8.59 2rprA4 HIS 61 HA 0.11 0.17 0.79 -0.75 4.63 4.95 2rprA4 HIS 61 HB2 0.03 -0.05 -0.10 -0.04 3.26 3.11 2rprA4 HIS 61 HB3 0.03 0.08 -0.08 -0.04 3.20 3.19 2rprA4 HIS 61 HD2 0.19 0.09 0.12 -0.04 6.97 7.32 2rprA4 HIS 61 HE1 0.05 0.00 0.07 -0.04 7.75 7.83 2rprA4 ARG 62 H 0.10 0.09 -0.10 -0.55 8.46 7.99 2rprA4 ARG 62 HA -0.06 0.54 0.87 -0.75 4.34 4.95 2rprA4 ARG 62 HB2 -0.04 -0.00 0.22 -0.04 1.90 2.05 2rprA4 ARG 62 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 2rprA4 ARG 62 HG2 0.02 -0.13 0.06 -0.04 1.67 1.59 2rprA4 ARG 62 HG3 -0.03 0.04 -0.28 -0.04 1.67 1.36 2rprA4 ARG 62 HD2 0.00 0.04 0.04 -0.04 3.22 3.27 2rprA4 ARG 62 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2rprA4 ILE 63 H -0.11 0.27 0.23 -0.55 8.25 8.09 2rprA4 ILE 63 HA -0.13 0.10 0.71 -0.75 4.18 4.11 2rprA4 ILE 63 HB -0.33 0.10 -0.29 -0.04 1.89 1.32 2rprA4 ILE 63 HG12 -0.53 -0.00 -0.27 -0.04 1.49 0.64 2rprA4 ILE 63 HG13 -0.35 -0.01 -0.16 -0.04 1.21 0.65 2rprA4 ILE 63 HG23 -0.56 -0.01 -0.06 -0.04 0.93 0.25 2rprA4 ILE 63 HD13 -0.76 -0.02 -0.21 -0.04 0.88 -0.15 2rprA4 MET 64 H -0.14 0.33 0.17 -0.55 8.47 8.28 2rprA4 MET 64 HA -0.07 0.14 0.91 -0.75 4.52 4.75 2rprA4 MET 64 HB2 -0.07 0.08 0.15 -0.04 2.15 2.27 2rprA4 MET 64 HB3 -0.04 0.04 0.02 -0.04 2.03 2.01 2rprA4 MET 64 HG2 -0.04 0.04 0.08 -0.04 2.63 2.67 2rprA4 MET 64 HG3 -0.05 -0.03 -0.34 -0.04 2.56 2.10 2rprA4 MET 64 HE3 -0.03 -0.02 -0.15 -0.04 2.10 1.87 2rprA4 VAL 65 H 0.02 0.19 0.18 -0.55 8.24 8.08 2rprA4 VAL 65 HA 0.05 0.13 0.96 -0.75 4.13 4.52 2rprA4 VAL 65 HB 0.09 0.01 0.07 -0.04 2.12 2.25 2rprA4 VAL 65 HG13 0.10 -0.04 -0.04 -0.04 0.97 0.95 2rprA4 VAL 65 HG23 0.30 -0.00 -0.12 -0.04 0.95 1.09 2rprA4 MET 66 H 0.04 0.64 0.43 -0.55 8.47 9.03 2rprA4 MET 66 HA 0.01 0.17 0.90 -0.75 4.52 4.84 2rprA4 MET 66 HB2 0.03 -0.14 0.23 -0.04 2.15 2.22 2rprA4 MET 66 HB3 0.02 0.00 0.03 -0.04 2.03 2.05 2rprA4 MET 66 HG2 0.00 0.01 -0.35 -0.04 2.63 2.25 2rprA4 MET 66 HG3 0.03 -0.06 -0.26 -0.04 2.56 2.22 2rprA4 MET 66 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.99 2rprA4 ARG 67 H -0.00 0.03 0.33 -0.55 8.46 8.26 2rprA4 ARG 67 HA -0.02 0.25 0.93 -0.75 4.34 4.75 2rprA4 ARG 67 HB2 -0.05 -0.08 0.19 -0.04 1.90 1.93 2rprA4 ARG 67 HB3 -0.07 -0.04 0.17 -0.04 1.80 1.82 2rprA4 ARG 67 HG2 -0.02 0.02 0.05 -0.04 1.67 1.69 2rprA4 ARG 67 HG3 -0.00 -0.03 -0.14 -0.04 1.67 1.46 2rprA4 ARG 67 HD2 -0.01 0.13 0.05 -0.04 3.22 3.35 2rprA4 ARG 67 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 2rprA4 SER 68 H -0.07 0.11 0.13 -0.55 8.46 8.08 2rprA4 SER 68 HA -0.06 0.20 0.74 -0.75 4.49 4.62 2rprA4 SER 68 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 2rprA4 SER 68 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 2rprA4 HIS 69 H -0.01 0.23 0.18 -0.55 8.41 8.27 2rprA4 HIS 69 HA -0.33 0.10 1.00 -0.75 4.63 4.64 2rprA4 HIS 69 HB2 -0.47 0.11 0.17 -0.04 3.26 3.03 2rprA4 HIS 69 HB3 -1.29 -0.03 0.09 -0.04 3.20 1.94 2rprA4 HIS 69 HD2 -0.05 0.00 -0.02 -0.04 6.97 6.86 2rprA4 HIS 69 HE1 -0.45 -0.05 -0.12 -0.04 7.75 7.08 2rprA4 CYS 70 H -0.20 0.14 0.15 -0.55 8.50 8.03 2rprA4 CYS 70 HA -0.05 0.17 0.65 -0.75 4.58 4.60 2rprA4 CYS 70 HB2 -0.03 -0.05 0.09 -0.04 2.97 2.94 2rprA4 CYS 70 HB3 0.02 0.11 0.08 -0.04 2.97 3.14 2rprA4 HIS 71 H -0.44 0.05 -0.48 -0.55 8.41 6.99 2rprA4 HIS 71 HA 0.02 0.18 0.74 -0.75 4.63 4.82 2rprA4 HIS 71 HB2 0.02 0.04 0.09 -0.04 3.26 3.37 2rprA4 HIS 71 HB3 -0.02 0.10 -0.09 -0.04 3.20 3.15 2rprA4 HIS 71 HD2 -0.08 0.11 -0.06 -0.04 6.97 6.89 2rprA4 HIS 71 HE1 -0.67 -0.05 -0.04 -0.04 7.75 6.94 2rprA4 GLN 72 H 0.18 0.12 0.14 -0.55 8.47 8.37 2rprA4 GLN 72 HA 0.23 0.19 0.77 -0.75 4.36 4.79 2rprA4 GLN 72 HB2 0.08 -0.04 0.10 -0.04 2.15 2.25 2rprA4 GLN 72 HB3 0.05 0.08 0.11 -0.04 2.02 2.21 2rprA4 GLN 72 HG2 0.07 -0.06 -0.06 -0.04 2.40 2.31 2rprA4 GLN 72 HG3 0.04 0.00 0.02 -0.04 2.39 2.41 2rprA4 GLN 72 HE21 0.06 -0.03 -0.23 -0.04 6.97 6.73 2rprA4 GLN 72 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.66 2rprA4 PRO 73 HA -0.06 0.07 0.47 -0.51 4.44 4.42 2rprA4 PRO 73 HB2 -0.38 -0.10 0.05 -0.04 2.28 1.82 2rprA4 PRO 73 HB3 -1.24 0.20 0.11 -0.04 2.02 1.04 2rprA4 PRO 73 HG2 -0.19 -0.04 0.09 -0.04 2.03 1.86 2rprA4 PRO 73 HG3 -0.39 0.07 0.08 -0.04 2.03 1.75 2rprA4 PRO 73 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 2rprA4 PRO 73 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 2rprA4 ASP 74 H -0.08 0.27 0.12 -0.55 8.40 8.17 2rprA4 ASP 74 HA -0.04 0.24 0.95 -0.75 4.63 5.02 2rprA4 ASP 74 HB2 -0.01 0.10 0.11 -0.04 2.71 2.86 2rprA4 ASP 74 HB3 -0.03 -0.29 0.26 -0.04 2.70 2.60 2rprA4 LEU 75 H -0.08 0.33 -0.00 -0.55 8.37 8.07 2rprA4 LEU 75 HA -0.08 0.05 0.35 -0.75 4.35 3.92 2rprA4 LEU 75 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.59 2rprA4 LEU 75 HB3 -0.06 0.04 0.11 -0.04 1.64 1.69 2rprA4 LEU 75 HG -0.08 0.03 0.05 -0.04 1.64 1.59 2rprA4 LEU 75 HD13 -0.07 0.02 0.00 -0.04 0.93 0.85 2rprA4 LEU 75 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.70 2rprA4 ALA 76 H -0.04 -0.00 -0.74 -0.55 8.40 7.07 2rprA4 ALA 76 HA -0.03 0.15 0.48 -0.75 4.34 4.20 2rprA4 ALA 76 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 2rprA4 GLY 77 H -0.03 0.16 0.02 -0.55 8.43 8.03 2rprA4 GLY 77 HA2 -0.02 0.12 0.47 -0.51 4.01 4.07 2rprA4 GLY 77 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 2rprA4 LEU 78 H -0.05 0.43 -0.19 -0.55 8.37 8.02 2rprA4 LEU 78 HA -0.05 0.10 0.41 -0.75 4.35 4.05 2rprA4 LEU 78 HB2 -0.07 0.01 -0.11 -0.04 1.64 1.44 2rprA4 LEU 78 HB3 -0.06 -0.00 -0.01 -0.04 1.64 1.53 2rprA4 LEU 78 HG -0.04 0.05 -0.48 -0.04 1.64 1.13 2rprA4 LEU 78 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 2rprA4 LEU 78 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 2rprA4 GLU 79 H -0.03 0.41 -0.21 -0.55 8.60 8.22 2rprA4 GLU 79 HA -0.02 0.02 0.39 -0.75 4.29 3.93 2rprA4 GLU 79 HB2 -0.02 0.22 0.24 -0.04 2.09 2.48 2rprA4 GLU 79 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 2rprA4 GLU 79 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 2rprA4 GLU 79 HG3 -0.03 0.10 0.15 -0.04 2.34 2.52 2rprA4 ALA 80 H -0.01 0.32 -0.44 -0.55 8.40 7.72 2rprA4 ALA 80 HA 0.00 0.05 0.36 -0.75 4.34 3.99 2rprA4 ALA 80 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2rprA4 LEU 81 H -0.00 0.31 -0.53 -0.55 8.37 7.60 2rprA4 LEU 81 HA 0.04 0.09 0.49 -0.75 4.35 4.22 2rprA4 LEU 81 HB2 0.01 0.22 0.16 -0.04 1.64 1.98 2rprA4 LEU 81 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.59 2rprA4 LEU 81 HG 0.01 0.07 0.01 -0.04 1.64 1.68 2rprA4 LEU 81 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 2rprA4 LEU 81 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.92 2rprA4 ARG 82 H 0.01 0.33 -0.06 -0.55 8.46 8.19 2rprA4 ARG 82 HA 0.03 0.07 0.56 -0.75 4.34 4.25 2rprA4 ARG 82 HB2 0.00 0.04 0.13 -0.04 1.90 2.04 2rprA4 ARG 82 HB3 0.01 -0.01 0.08 -0.04 1.80 1.85 2rprA4 ARG 82 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 2rprA4 ARG 82 HG3 0.03 0.03 0.02 -0.04 1.67 1.71 2rprA4 ARG 82 HD2 0.00 -0.06 -0.10 -0.04 3.22 3.02 2rprA4 ARG 82 HD3 0.01 0.12 0.05 -0.04 3.22 3.36 2rprA4 GLN 83 H 0.01 0.36 -0.34 -0.55 8.47 7.95 2rprA4 GLN 83 HA 0.01 0.09 0.63 -0.75 4.36 4.34 2rprA4 GLN 83 HB2 0.00 -0.07 0.01 -0.04 2.15 2.06 2rprA4 GLN 83 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2rprA4 GLN 83 HG2 0.01 0.03 -0.21 -0.04 2.40 2.18 2rprA4 GLN 83 HG3 0.01 0.02 -0.14 -0.04 2.39 2.23 2rprA4 GLN 83 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2rprA4 GLN 83 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.58 2rprA4 ARG 84 H 0.02 0.40 -0.11 -0.55 8.46 8.21 2rprA4 ARG 84 HA 0.02 0.08 0.51 -0.75 4.34 4.19 2rprA4 ARG 84 HB2 0.02 -0.07 0.15 -0.04 1.90 1.96 2rprA4 ARG 84 HB3 0.02 -0.02 0.16 -0.04 1.80 1.92 2rprA4 ARG 84 HG2 0.03 -0.13 0.03 -0.04 1.67 1.56 2rprA4 ARG 84 HG3 0.03 0.10 0.21 -0.04 1.67 1.97 2rprA4 ARG 84 HD2 0.05 -0.09 -0.03 -0.04 3.22 3.12 2rprA4 ARG 84 HD3 0.04 0.10 -0.57 -0.04 3.22 2.74 2rprA4 GLU 85 H 0.03 -0.03 -0.74 -0.55 8.60 7.31 2rprA4 GLU 85 HA 0.03 0.10 0.73 -0.75 4.29 4.39 2rprA4 GLU 85 HB2 0.04 0.00 0.22 -0.04 2.09 2.31 2rprA4 GLU 85 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 2rprA4 GLU 85 HG2 0.06 0.11 0.07 -0.04 2.34 2.53 2rprA4 GLU 85 HG3 0.07 -0.20 0.10 -0.04 2.34 2.27 2rprA4 ARG 86 H 0.02 0.19 0.01 -0.55 8.46 8.13 2rprA4 ARG 86 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2rprA4 ARG 86 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 2rprA4 ARG 86 HB3 0.02 -0.05 0.15 -0.04 1.80 1.87 2rprA4 ARG 86 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 2rprA4 ARG 86 HG3 0.03 -0.06 0.12 -0.04 1.67 1.72 2rprA4 ARG 86 HD2 0.02 -0.07 0.07 -0.04 3.22 3.20 2rprA4 ARG 86 HD3 0.02 0.22 0.14 -0.04 3.22 3.56 2rprA4 LEU 87 H 0.01 0.14 0.07 -0.55 8.37 8.04 2rprA4 LEU 87 HA 0.01 0.30 0.65 -0.75 4.35 4.56 2rprA4 LEU 87 HB2 0.01 0.13 -0.16 -0.04 1.64 1.59 2rprA4 LEU 87 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2rprA4 LEU 87 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 2rprA4 LEU 87 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2rprA4 LEU 87 HD23 0.01 0.03 0.04 -0.04 0.89 0.92