============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 17 0.840 -21.153 -6.425 -14.460 -99.200 -91.000 HIS 35 0.900 -14.230 -1.656 -4.875 -99.200 -91.000 TYR 47 0.840 8.142 3.640 0.671 -99.200 -91.000 PHE 52 1.000 -1.041 -3.650 -0.603 -99.200 -91.000 PHE 53 1.000 -11.263 -3.254 1.021 -99.200 -91.000 HIS 61 0.900 4.395 -3.694 0.021 -99.200 -91.000 TYR 67 0.840 10.615 -1.657 -5.449 -99.200 -91.000 PHE 79 1.000 19.551 5.735 -5.486 -99.200 -91.000 PHE 83 1.000 27.861 -1.058 -3.074 -99.200 -91.000 TRP 86 1.040 25.785 2.875 2.813 -99.200 -91.000 TRP6 86 1.020 28.084 2.431 2.525 -99.200 -91.000 HIS 88 0.900 21.025 9.924 -3.472 -99.200 -91.000 HIS 93 0.900 20.624 12.811 1.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wjpA12 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 1wjpA12 GLY 1 HA3 0.00 -0.06 0.16 -0.51 4.01 3.59 1wjpA12 SER 2 H 0.00 0.16 0.05 -0.55 8.46 8.13 1wjpA12 SER 2 HA 0.00 0.07 0.56 -0.75 4.49 4.37 1wjpA12 SER 2 HB2 0.00 0.11 -0.31 -0.04 3.95 3.71 1wjpA12 SER 2 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 1wjpA12 SER 3 H 0.00 0.19 0.16 -0.55 8.46 8.26 1wjpA12 SER 3 HA 0.00 0.16 0.96 -0.75 4.49 4.86 1wjpA12 SER 3 HB2 0.00 0.07 0.06 -0.04 3.95 4.04 1wjpA12 SER 3 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 1wjpA12 GLY 4 H 0.00 0.10 0.09 -0.55 8.43 8.07 1wjpA12 GLY 4 HA2 0.00 0.23 0.90 -0.51 4.01 4.63 1wjpA12 GLY 4 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 1wjpA12 SER 5 H 0.00 0.17 0.17 -0.55 8.46 8.26 1wjpA12 SER 5 HA 0.00 0.15 0.96 -0.75 4.49 4.85 1wjpA12 SER 5 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1wjpA12 SER 5 HB3 0.00 0.04 0.09 -0.04 3.93 4.01 1wjpA12 SER 6 H 0.00 0.07 0.13 -0.55 8.46 8.12 1wjpA12 SER 6 HA 0.00 -0.00 0.31 -0.75 4.49 4.04 1wjpA12 SER 6 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1wjpA12 SER 6 HB3 0.00 0.06 -0.09 -0.04 3.93 3.86 1wjpA12 GLY 7 H -0.00 0.02 0.10 -0.55 8.43 8.00 1wjpA12 GLY 7 HA2 0.00 0.15 0.47 -0.51 4.01 4.13 1wjpA12 GLY 7 HA3 -0.00 -0.06 0.42 -0.51 4.01 3.86 1wjpA12 ALA 8 H -0.00 0.14 0.04 -0.55 8.40 8.03 1wjpA12 ALA 8 HA -0.00 0.08 0.49 -0.75 4.34 4.15 1wjpA12 ALA 8 HB3 -0.00 0.00 -0.08 -0.04 1.41 1.30 1wjpA12 SER 9 H -0.00 0.18 0.05 -0.55 8.46 8.15 1wjpA12 SER 9 HA -0.00 0.20 0.96 -0.75 4.49 4.90 1wjpA12 SER 9 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 1wjpA12 SER 9 HB3 -0.00 0.09 0.05 -0.04 3.93 4.03 1wjpA12 PRO 10 HA -0.00 0.08 0.37 -0.51 4.44 4.38 1wjpA12 PRO 10 HB2 -0.00 0.00 0.04 -0.04 2.28 2.28 1wjpA12 PRO 10 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 1wjpA12 PRO 10 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.94 1wjpA12 PRO 10 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1wjpA12 PRO 10 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 1wjpA12 PRO 10 HD3 -0.00 0.26 0.14 -0.04 3.65 4.01 1wjpA12 VAL 11 H -0.00 0.18 0.13 -0.55 8.24 7.99 1wjpA12 VAL 11 HA -0.01 0.18 0.88 -0.75 4.13 4.43 1wjpA12 VAL 11 HB -0.01 -0.00 -0.06 -0.04 2.12 2.00 1wjpA12 VAL 11 HG13 -0.00 0.05 -0.24 -0.04 0.97 0.74 1wjpA12 VAL 11 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.97 1wjpA12 GLU 12 H -0.01 0.21 0.03 -0.55 8.60 8.29 1wjpA12 GLU 12 HA -0.01 0.18 0.90 -0.75 4.29 4.60 1wjpA12 GLU 12 HB2 -0.01 -0.00 0.17 -0.04 2.09 2.21 1wjpA12 GLU 12 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1wjpA12 GLU 12 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1wjpA12 GLU 12 HG3 -0.01 -0.03 -0.15 -0.04 2.34 2.11 1wjpA12 ASN 13 H -0.01 0.26 0.05 -0.55 8.53 8.29 1wjpA12 ASN 13 HA -0.02 0.21 0.88 -0.75 4.76 5.08 1wjpA12 ASN 13 HB2 -0.02 0.00 0.05 -0.04 2.88 2.87 1wjpA12 ASN 13 HB3 -0.02 0.02 -0.13 -0.04 2.79 2.62 1wjpA12 ASN 13 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.90 1wjpA12 ASN 13 HD22 -0.01 -0.00 -0.09 -0.04 7.74 7.60 1wjpA12 LYS 14 H -0.03 0.16 0.10 -0.55 8.42 8.10 1wjpA12 LYS 14 HA -0.03 0.15 0.86 -0.75 4.32 4.54 1wjpA12 LYS 14 HB2 -0.03 0.01 0.00 -0.04 1.87 1.81 1wjpA12 LYS 14 HB3 -0.05 0.00 0.07 -0.04 1.79 1.77 1wjpA12 LYS 14 HG2 -0.07 0.16 -0.20 -0.04 1.46 1.31 1wjpA12 LYS 14 HG3 -0.04 -0.06 0.06 -0.04 1.46 1.38 1wjpA12 LYS 14 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1wjpA12 LYS 14 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1wjpA12 LYS 14 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1wjpA12 LYS 14 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.86 1wjpA12 GLU 15 H -0.03 0.13 0.12 -0.55 8.60 8.27 1wjpA12 GLU 15 HA -0.01 -0.00 0.32 -0.75 4.29 3.84 1wjpA12 GLU 15 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.14 1wjpA12 GLU 15 HB3 0.01 0.00 -0.04 -0.04 1.99 1.91 1wjpA12 GLU 15 HG2 0.03 0.02 0.04 -0.04 2.34 2.40 1wjpA12 GLU 15 HG3 0.00 0.01 0.10 -0.04 2.34 2.41 1wjpA12 VAL 16 H -0.03 0.14 0.19 -0.55 8.24 8.00 1wjpA12 VAL 16 HA -0.31 0.15 0.87 -0.75 4.13 4.09 1wjpA12 VAL 16 HB -0.09 0.19 -0.05 -0.04 2.12 2.12 1wjpA12 VAL 16 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 1wjpA12 VAL 16 HG23 -0.10 -0.06 -0.05 -0.04 0.95 0.70 1wjpA12 TYR 17 H -0.27 0.19 0.02 -0.55 8.29 7.68 1wjpA12 TYR 17 HA -0.02 0.18 0.75 -0.75 4.56 4.71 1wjpA12 TYR 17 HB2 -0.03 -0.09 0.02 -0.04 3.06 2.92 1wjpA12 TYR 17 HB3 -0.02 0.07 -0.04 -0.04 2.98 2.94 1wjpA12 TYR 17 HD2 -0.02 -0.02 -0.56 -0.04 7.15 6.51 1wjpA12 TYR 17 HE2 -0.01 -0.07 -0.07 -0.04 6.85 6.66 1wjpA12 GLN 18 H 0.07 0.26 0.09 -0.55 8.47 8.34 1wjpA12 GLN 18 HA -0.03 0.19 0.45 -0.75 4.36 4.22 1wjpA12 GLN 18 HB2 0.01 0.04 -0.03 -0.04 2.15 2.12 1wjpA12 GLN 18 HB3 -0.01 0.04 -0.20 -0.04 2.02 1.80 1wjpA12 GLN 18 HG2 -0.04 0.15 -0.40 -0.04 2.40 2.08 1wjpA12 GLN 18 HG3 -0.03 -0.10 -0.34 -0.04 2.39 1.89 1wjpA12 GLN 18 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1wjpA12 GLN 18 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1wjpA12 CYS 19 H -0.06 0.18 -0.03 -0.55 8.50 8.03 1wjpA12 CYS 19 HA 0.01 0.17 0.53 -0.75 4.58 4.54 1wjpA12 CYS 19 HB2 -0.11 0.22 0.10 -0.04 2.97 3.14 1wjpA12 CYS 19 HB3 -0.04 -0.32 0.17 -0.04 2.97 2.74 1wjpA12 ARG 20 H 0.02 0.22 0.13 -0.55 8.46 8.28 1wjpA12 ARG 20 HA -0.00 0.17 0.50 -0.75 4.34 4.26 1wjpA12 ARG 20 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 1wjpA12 ARG 20 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 1wjpA12 ARG 20 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1wjpA12 ARG 20 HG3 -0.01 0.02 0.03 -0.04 1.67 1.68 1wjpA12 ARG 20 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1wjpA12 ARG 20 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.07 1wjpA12 LEU 21 H 0.03 -0.24 -0.87 -0.55 8.37 6.74 1wjpA12 LEU 21 HA -0.02 0.31 0.89 -0.75 4.35 4.78 1wjpA12 LEU 21 HB2 0.07 -0.14 -0.05 -0.04 1.64 1.48 1wjpA12 LEU 21 HB3 0.01 0.18 -0.09 -0.04 1.64 1.70 1wjpA12 LEU 21 HG 0.03 -0.23 -0.35 -0.04 1.64 1.05 1wjpA12 LEU 21 HD13 0.02 0.07 -0.31 -0.04 0.93 0.67 1wjpA12 LEU 21 HD23 -0.02 0.11 -0.13 -0.04 0.89 0.80 1wjpA12 CYS 22 H 0.04 -0.09 0.05 -0.55 8.50 7.95 1wjpA12 CYS 22 HA 0.01 0.31 0.88 -0.75 4.58 5.03 1wjpA12 CYS 22 HB2 -0.06 0.05 0.15 -0.04 2.97 3.06 1wjpA12 CYS 22 HB3 0.07 0.02 -0.00 -0.04 2.97 3.03 1wjpA12 ASN 23 H -0.01 0.08 -0.06 -0.55 8.53 7.99 1wjpA12 ASN 23 HA -0.02 0.19 0.32 -0.75 4.76 4.49 1wjpA12 ASN 23 HB2 -0.02 -0.04 0.16 -0.04 2.88 2.94 1wjpA12 ASN 23 HB3 -0.01 0.04 -0.05 -0.04 2.79 2.72 1wjpA12 ASN 23 HD21 -0.03 -0.13 0.14 -0.04 7.03 6.96 1wjpA12 ASN 23 HD22 -0.02 -0.06 -0.02 -0.04 7.74 7.60 1wjpA12 ALA 24 H -0.09 -0.10 -0.26 -0.55 8.40 7.40 1wjpA12 ALA 24 HA -0.10 0.20 0.80 -0.75 4.34 4.48 1wjpA12 ALA 24 HB3 -0.24 0.01 0.02 -0.04 1.41 1.17 1wjpA12 LYS 25 H -0.08 0.19 0.15 -0.55 8.42 8.13 1wjpA12 LYS 25 HA -0.06 -0.00 0.24 -0.75 4.32 3.74 1wjpA12 LYS 25 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 1wjpA12 LYS 25 HB3 -0.06 0.08 0.00 -0.04 1.79 1.76 1wjpA12 LYS 25 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.29 1wjpA12 LYS 25 HG3 -0.05 0.02 0.09 -0.04 1.46 1.48 1wjpA12 LYS 25 HD2 -0.04 0.01 0.01 -0.04 1.69 1.64 1wjpA12 LYS 25 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 1wjpA12 LYS 25 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 1wjpA12 LYS 25 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1wjpA12 LEU 26 H -0.04 0.45 0.27 -0.55 8.37 8.51 1wjpA12 LEU 26 HA -0.08 0.19 0.77 -0.75 4.35 4.48 1wjpA12 LEU 26 HB2 0.05 0.21 0.12 -0.04 1.64 1.99 1wjpA12 LEU 26 HB3 0.03 -0.36 0.16 -0.04 1.64 1.43 1wjpA12 LEU 26 HG -0.01 -0.11 -0.53 -0.04 1.64 0.96 1wjpA12 LEU 26 HD13 -0.17 0.02 -0.02 -0.04 0.93 0.72 1wjpA12 LEU 26 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.65 1wjpA12 SER 27 H -0.00 0.07 0.19 -0.55 8.46 8.18 1wjpA12 SER 27 HA -0.04 0.27 0.87 -0.75 4.49 4.84 1wjpA12 SER 27 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 1wjpA12 SER 27 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 1wjpA12 SER 28 H 0.07 0.08 0.12 -0.55 8.46 8.18 1wjpA12 SER 28 HA 0.14 0.20 0.42 -0.75 4.49 4.50 1wjpA12 SER 28 HB2 0.06 -0.10 -0.11 -0.04 3.95 3.75 1wjpA12 SER 28 HB3 0.09 -0.11 0.12 -0.04 3.93 3.99 1wjpA12 LEU 29 H 0.31 0.27 0.15 -0.55 8.37 8.55 1wjpA12 LEU 29 HA -0.22 0.11 0.38 -0.75 4.35 3.86 1wjpA12 LEU 29 HB2 -0.06 0.05 0.16 -0.04 1.64 1.75 1wjpA12 LEU 29 HB3 -0.05 0.03 0.05 -0.04 1.64 1.62 1wjpA12 LEU 29 HG -0.24 -0.02 0.04 -0.04 1.64 1.38 1wjpA12 LEU 29 HD13 -0.93 0.01 0.02 -0.04 0.93 -0.01 1wjpA12 LEU 29 HD23 -0.12 0.02 -0.00 -0.04 0.89 0.75 1wjpA12 LEU 30 H 0.04 0.10 -0.23 -0.55 8.37 7.74 1wjpA12 LEU 30 HA 0.00 0.14 0.43 -0.75 4.35 4.17 1wjpA12 LEU 30 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1wjpA12 LEU 30 HB3 0.03 -0.00 0.02 -0.04 1.64 1.64 1wjpA12 LEU 30 HG 0.01 0.06 -0.02 -0.04 1.64 1.66 1wjpA12 LEU 30 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 1wjpA12 LEU 30 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1wjpA12 GLU 31 H 0.05 0.08 -0.15 -0.55 8.60 8.04 1wjpA12 GLU 31 HA 0.05 0.08 0.35 -0.75 4.29 4.01 1wjpA12 GLU 31 HB2 0.04 -0.02 0.16 -0.04 2.09 2.23 1wjpA12 GLU 31 HB3 0.04 -0.03 0.10 -0.04 1.99 2.05 1wjpA12 GLU 31 HG2 0.04 0.05 0.12 -0.04 2.34 2.51 1wjpA12 GLU 31 HG3 0.05 0.05 0.10 -0.04 2.34 2.50 1wjpA12 GLN 32 H 0.04 0.23 -0.90 -0.55 8.47 7.30 1wjpA12 GLN 32 HA 0.04 0.07 0.53 -0.75 4.36 4.25 1wjpA12 GLN 32 HB2 0.05 -0.02 0.01 -0.04 2.15 2.15 1wjpA12 GLN 32 HB3 -0.03 0.17 0.17 -0.04 2.02 2.28 1wjpA12 GLN 32 HG2 0.01 -0.04 -0.17 -0.04 2.40 2.15 1wjpA12 GLN 32 HG3 0.02 -0.01 -0.26 -0.04 2.39 2.10 1wjpA12 GLN 32 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.97 1wjpA12 GLN 32 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1wjpA12 GLY 33 H -0.00 0.46 0.18 -0.55 8.43 8.52 1wjpA12 GLY 33 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 1wjpA12 GLY 33 HA3 -0.01 0.05 0.36 -0.51 4.01 3.91 1wjpA12 SER 34 H 0.04 0.30 -0.59 -0.55 8.46 7.66 1wjpA12 SER 34 HA 0.02 0.19 0.76 -0.75 4.49 4.71 1wjpA12 SER 34 HB2 0.04 -0.00 -0.05 -0.04 3.95 3.89 1wjpA12 SER 34 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 1wjpA12 HIS 35 H 0.14 0.45 -0.04 -0.55 8.41 8.41 1wjpA12 HIS 35 HA 0.03 0.02 0.48 -0.75 4.63 4.41 1wjpA12 HIS 35 HB2 0.02 0.00 0.25 -0.04 3.26 3.49 1wjpA12 HIS 35 HB3 0.01 0.10 0.31 -0.04 3.20 3.58 1wjpA12 HIS 35 HD2 0.00 -0.05 -0.24 -0.04 6.97 6.63 1wjpA12 HIS 35 HE1 -0.09 0.03 0.03 -0.04 7.75 7.67 1wjpA12 GLU 36 H 0.09 0.41 -0.43 -0.55 8.60 8.13 1wjpA12 GLU 36 HA 0.04 0.03 0.46 -0.75 4.29 4.07 1wjpA12 GLU 36 HB2 0.04 0.15 0.02 -0.04 2.09 2.26 1wjpA12 GLU 36 HB3 0.02 0.04 -0.01 -0.04 1.99 1.99 1wjpA12 GLU 36 HG2 0.09 -0.11 -0.01 -0.04 2.34 2.28 1wjpA12 GLU 36 HG3 0.08 0.11 0.03 -0.04 2.34 2.51 1wjpA12 ARG 37 H -0.00 0.35 -0.56 -0.55 8.46 7.70 1wjpA12 ARG 37 HA -0.01 0.14 0.57 -0.75 4.34 4.28 1wjpA12 ARG 37 HB2 -0.00 0.24 0.24 -0.04 1.90 2.34 1wjpA12 ARG 37 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1wjpA12 ARG 37 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 1wjpA12 ARG 37 HG3 0.00 0.24 0.14 -0.04 1.67 2.01 1wjpA12 ARG 37 HD2 -0.00 0.00 0.05 -0.04 3.22 3.23 1wjpA12 ARG 37 HD3 0.00 -0.04 0.08 -0.04 3.22 3.22 1wjpA12 LEU 38 H -0.05 0.28 -0.02 -0.55 8.37 8.03 1wjpA12 LEU 38 HA -0.03 0.17 0.73 -0.75 4.35 4.46 1wjpA12 LEU 38 HB2 -0.04 0.03 0.04 -0.04 1.64 1.62 1wjpA12 LEU 38 HB3 -0.02 0.03 0.07 -0.04 1.64 1.67 1wjpA12 LEU 38 HG -0.13 0.04 0.18 -0.04 1.64 1.70 1wjpA12 LEU 38 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1wjpA12 LEU 38 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.79 1wjpA12 CYS 39 H -0.15 0.34 -0.08 -0.55 8.50 8.06 1wjpA12 CYS 39 HA -0.02 0.20 0.54 -0.75 4.58 4.54 1wjpA12 CYS 39 HB2 -0.66 -0.01 0.17 -0.04 2.97 2.43 1wjpA12 CYS 39 HB3 -0.15 0.00 0.14 -0.04 2.97 2.92 1wjpA12 ARG 40 H -0.03 0.05 -0.72 -0.55 8.46 7.20 1wjpA12 ARG 40 HA -0.01 0.14 0.59 -0.75 4.34 4.30 1wjpA12 ARG 40 HB2 -0.02 -0.03 0.02 -0.04 1.90 1.83 1wjpA12 ARG 40 HB3 -0.01 0.14 0.05 -0.04 1.80 1.94 1wjpA12 ARG 40 HG2 -0.02 0.07 0.12 -0.04 1.67 1.81 1wjpA12 ARG 40 HG3 -0.02 0.02 -0.33 -0.04 1.67 1.31 1wjpA12 ARG 40 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1wjpA12 ARG 40 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1wjpA12 ASN 41 H -0.02 0.04 -0.32 -0.55 8.53 7.69 1wjpA12 ASN 41 HA -0.01 0.18 0.65 -0.75 4.76 4.83 1wjpA12 ASN 41 HB2 -0.01 -0.00 0.03 -0.04 2.88 2.86 1wjpA12 ASN 41 HB3 -0.02 0.13 0.16 -0.04 2.79 3.03 1wjpA12 ASN 41 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 1wjpA12 ASN 41 HD22 -0.01 0.01 0.00 -0.04 7.74 7.69 1wjpA12 ALA 42 H -0.01 0.38 -0.12 -0.55 8.40 8.10 1wjpA12 ALA 42 HA -0.02 -0.06 0.35 -0.75 4.34 3.85 1wjpA12 ALA 42 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1wjpA12 ALA 43 H 0.04 0.26 -0.60 -0.55 8.40 7.55 1wjpA12 ALA 43 HA 0.01 0.18 0.80 -0.75 4.34 4.57 1wjpA12 ALA 43 HB3 0.08 -0.07 -0.16 -0.04 1.41 1.22 1wjpA12 VAL 44 H 0.01 0.29 -0.07 -0.55 8.24 7.92 1wjpA12 VAL 44 HA 0.04 0.43 0.90 -0.75 4.13 4.75 1wjpA12 VAL 44 HB -0.01 -0.05 0.14 -0.04 2.12 2.15 1wjpA12 VAL 44 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1wjpA12 VAL 44 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.90 1wjpA12 CYS 45 H 0.09 0.16 0.00 -0.55 8.50 8.21 1wjpA12 CYS 45 HA -0.07 0.19 0.44 -0.75 4.58 4.38 1wjpA12 CYS 45 HB2 0.24 0.10 0.10 -0.04 2.97 3.37 1wjpA12 CYS 45 HB3 0.13 -0.25 0.24 -0.04 2.97 3.05 1wjpA12 PRO 46 HA -0.08 0.15 0.34 -0.51 4.44 4.34 1wjpA12 PRO 46 HB2 -0.13 0.05 0.07 -0.04 2.28 2.23 1wjpA12 PRO 46 HB3 -0.11 0.08 0.12 -0.04 2.02 2.07 1wjpA12 PRO 46 HG2 -0.78 0.01 -0.02 -0.04 2.03 1.19 1wjpA12 PRO 46 HG3 -0.24 0.07 0.07 -0.04 2.03 1.89 1wjpA12 PRO 46 HD2 -0.42 -0.03 0.22 -0.04 3.68 3.41 1wjpA12 PRO 46 HD3 -0.17 0.38 0.31 -0.04 3.65 4.12 1wjpA12 TYR 47 H -0.14 -0.17 -0.87 -0.55 8.29 6.57 1wjpA12 TYR 47 HA 0.05 0.27 0.67 -0.75 4.56 4.80 1wjpA12 TYR 47 HB2 0.12 -0.17 -0.03 -0.04 3.06 2.94 1wjpA12 TYR 47 HB3 0.19 0.01 -0.30 -0.04 2.98 2.83 1wjpA12 TYR 47 HD2 0.07 0.01 -0.14 -0.04 7.15 7.04 1wjpA12 TYR 47 HE2 0.03 0.02 -0.06 -0.04 6.85 6.79 1wjpA12 CYS 48 H 0.10 -0.09 0.02 -0.55 8.50 7.97 1wjpA12 CYS 48 HA -0.60 0.29 0.82 -0.75 4.58 4.34 1wjpA12 CYS 48 HB2 -0.25 0.08 0.03 -0.04 2.97 2.79 1wjpA12 CYS 48 HB3 -0.38 -0.06 -0.04 -0.04 2.97 2.45 1wjpA12 SER 49 H -0.03 0.14 0.09 -0.55 8.46 8.12 1wjpA12 SER 49 HA -0.04 0.15 0.28 -0.75 4.49 4.13 1wjpA12 SER 49 HB2 -0.06 -0.03 -0.33 -0.04 3.95 3.49 1wjpA12 SER 49 HB3 -0.07 0.17 0.36 -0.04 3.93 4.36 1wjpA12 LEU 50 H 0.01 -0.13 0.12 -0.55 8.37 7.82 1wjpA12 LEU 50 HA -0.13 0.24 0.60 -0.75 4.35 4.31 1wjpA12 LEU 50 HB2 0.05 -0.16 0.11 -0.04 1.64 1.60 1wjpA12 LEU 50 HB3 -0.31 -0.00 0.08 -0.04 1.64 1.37 1wjpA12 LEU 50 HG -0.10 0.02 -0.11 -0.04 1.64 1.40 1wjpA12 LEU 50 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.43 1wjpA12 LEU 50 HD23 -0.28 0.01 0.03 -0.04 0.89 0.61 1wjpA12 ARG 51 H -0.39 0.11 0.08 -0.55 8.46 7.71 1wjpA12 ARG 51 HA -0.01 0.33 0.73 -0.75 4.34 4.63 1wjpA12 ARG 51 HB2 -0.12 -0.09 0.13 -0.04 1.90 1.78 1wjpA12 ARG 51 HB3 -0.05 0.05 0.09 -0.04 1.80 1.85 1wjpA12 ARG 51 HG2 -0.03 0.34 0.05 -0.04 1.67 1.98 1wjpA12 ARG 51 HG3 -0.07 -0.04 -0.85 -0.04 1.67 0.67 1wjpA12 ARG 51 HD2 -0.04 -0.08 -0.01 -0.04 3.22 3.05 1wjpA12 ARG 51 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.09 1wjpA12 PHE 52 H 0.21 0.48 0.16 -0.55 8.34 8.64 1wjpA12 PHE 52 HA 0.03 0.18 0.91 -0.75 4.62 4.99 1wjpA12 PHE 52 HB2 -0.02 0.06 0.07 -0.04 3.15 3.23 1wjpA12 PHE 52 HB3 0.02 -0.14 0.10 -0.04 3.06 3.00 1wjpA12 PHE 52 HD2 -0.01 0.09 -0.04 -0.04 7.28 7.28 1wjpA12 PHE 52 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.16 1wjpA12 PHE 52 HZ -0.41 0.02 -0.04 -0.04 7.32 6.85 1wjpA12 PHE 53 H 0.32 0.11 0.14 -0.55 8.34 8.36 1wjpA12 PHE 53 HA 0.04 0.11 0.40 -0.75 4.62 4.42 1wjpA12 PHE 53 HB2 0.08 0.00 0.12 -0.04 3.15 3.31 1wjpA12 PHE 53 HB3 0.09 -0.06 0.18 -0.04 3.06 3.23 1wjpA12 PHE 53 HD2 0.05 0.01 0.05 -0.04 7.28 7.35 1wjpA12 PHE 53 HE2 0.06 0.01 -0.02 -0.04 7.38 7.38 1wjpA12 PHE 53 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 1wjpA12 SER 54 H -0.07 0.00 -0.05 -0.55 8.46 7.79 1wjpA12 SER 54 HA -0.37 0.35 0.89 -0.75 4.49 4.60 1wjpA12 SER 54 HB2 -0.41 -0.06 0.06 -0.04 3.95 3.50 1wjpA12 SER 54 HB3 -0.29 -0.12 0.06 -0.04 3.93 3.54 1wjpA12 PRO 55 HA -0.05 0.13 0.32 -0.51 4.44 4.33 1wjpA12 PRO 55 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.19 1wjpA12 PRO 55 HB3 -0.05 0.34 0.10 -0.04 2.02 2.37 1wjpA12 PRO 55 HG2 -0.08 -0.03 0.08 -0.04 2.03 1.95 1wjpA12 PRO 55 HG3 -0.07 0.12 0.08 -0.04 2.03 2.13 1wjpA12 PRO 55 HD2 -0.19 0.05 0.22 -0.04 3.68 3.72 1wjpA12 PRO 55 HD3 -0.13 0.26 0.15 -0.04 3.65 3.89 1wjpA12 GLU 56 H -0.11 0.15 -0.14 -0.55 8.60 7.94 1wjpA12 GLU 56 HA -0.07 0.13 0.39 -0.75 4.29 3.99 1wjpA12 GLU 56 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.97 1wjpA12 GLU 56 HB3 -0.06 0.06 -0.07 -0.04 1.99 1.88 1wjpA12 GLU 56 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1wjpA12 GLU 56 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 1wjpA12 LEU 57 H -0.12 0.06 -0.38 -0.55 8.37 7.39 1wjpA12 LEU 57 HA -0.12 0.10 0.35 -0.75 4.35 3.92 1wjpA12 LEU 57 HB2 -0.05 0.08 0.10 -0.04 1.64 1.73 1wjpA12 LEU 57 HB3 -0.16 0.05 -0.05 -0.04 1.64 1.44 1wjpA12 LEU 57 HG -0.01 -0.02 0.01 -0.04 1.64 1.57 1wjpA12 LEU 57 HD13 0.18 -0.01 0.05 -0.04 0.93 1.11 1wjpA12 LEU 57 HD23 0.03 0.02 0.01 -0.04 0.89 0.92 1wjpA12 LYS 58 H -0.29 0.31 -0.19 -0.55 8.42 7.69 1wjpA12 LYS 58 HA -1.25 0.00 0.31 -0.75 4.32 2.64 1wjpA12 LYS 58 HB2 -0.05 0.06 0.03 -0.04 1.87 1.88 1wjpA12 LYS 58 HB3 -0.11 0.19 0.07 -0.04 1.79 1.90 1wjpA12 LYS 58 HG2 0.03 -0.13 -0.07 -0.04 1.46 1.26 1wjpA12 LYS 58 HG3 0.08 0.00 -0.32 -0.04 1.46 1.17 1wjpA12 LYS 58 HD2 -0.06 0.12 -0.54 -0.04 1.69 1.17 1wjpA12 LYS 58 HD3 0.01 -0.09 -0.21 -0.04 1.68 1.34 1wjpA12 LYS 58 HE2 -0.05 0.03 -0.18 -0.04 2.99 2.75 1wjpA12 LYS 58 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.81 1wjpA12 GLN 59 H -0.14 0.41 -0.31 -0.55 8.47 7.88 1wjpA12 GLN 59 HA -0.04 -0.02 0.32 -0.75 4.36 3.87 1wjpA12 GLN 59 HB2 -0.07 0.26 0.13 -0.04 2.15 2.42 1wjpA12 GLN 59 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 1wjpA12 GLN 59 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.32 1wjpA12 GLN 59 HG3 -0.06 0.27 0.12 -0.04 2.39 2.67 1wjpA12 GLN 59 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1wjpA12 GLN 59 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.58 1wjpA12 GLU 60 H -0.12 0.40 -0.33 -0.55 8.60 8.01 1wjpA12 GLU 60 HA -0.03 0.01 0.38 -0.75 4.29 3.90 1wjpA12 GLU 60 HB2 -0.08 0.08 0.08 -0.04 2.09 2.13 1wjpA12 GLU 60 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 1wjpA12 GLU 60 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.25 1wjpA12 GLU 60 HG3 -0.09 0.22 0.18 -0.04 2.34 2.61 1wjpA12 HIS 61 H -0.11 0.42 -0.21 -0.55 8.41 7.97 1wjpA12 HIS 61 HA 0.00 0.08 0.46 -0.75 4.63 4.41 1wjpA12 HIS 61 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 1wjpA12 HIS 61 HB3 -0.28 0.12 0.23 -0.04 3.20 3.22 1wjpA12 HIS 61 HD2 0.17 -0.04 -0.06 -0.04 6.97 6.99 1wjpA12 HIS 61 HE1 0.19 0.00 -0.02 -0.04 7.75 7.88 1wjpA12 GLU 62 H 0.06 0.57 0.06 -0.55 8.60 8.74 1wjpA12 GLU 62 HA 0.04 -0.11 0.35 -0.75 4.29 3.82 1wjpA12 GLU 62 HB2 0.05 0.12 0.11 -0.04 2.09 2.32 1wjpA12 GLU 62 HB3 0.17 0.06 -0.05 -0.04 1.99 2.13 1wjpA12 GLU 62 HG2 0.23 -0.05 0.03 -0.04 2.34 2.51 1wjpA12 GLU 62 HG3 0.13 -0.08 0.01 -0.04 2.34 2.36 1wjpA12 SER 63 H -0.01 0.46 -0.34 -0.55 8.46 8.02 1wjpA12 SER 63 HA -0.01 -0.00 0.37 -0.75 4.49 4.09 1wjpA12 SER 63 HB2 -0.01 0.09 0.11 -0.04 3.95 4.09 1wjpA12 SER 63 HB3 -0.02 0.10 0.00 -0.04 3.93 3.97 1wjpA12 LYS 64 H -0.08 0.44 -0.32 -0.55 8.42 7.90 1wjpA12 LYS 64 HA -0.04 0.15 0.85 -0.75 4.32 4.52 1wjpA12 LYS 64 HB2 -0.01 -0.09 0.19 -0.04 1.87 1.93 1wjpA12 LYS 64 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1wjpA12 LYS 64 HG2 -0.04 0.26 0.28 -0.04 1.46 1.92 1wjpA12 LYS 64 HG3 0.03 -0.14 -0.00 -0.04 1.46 1.31 1wjpA12 LYS 64 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 1wjpA12 LYS 64 HD3 0.04 -0.08 -0.08 -0.04 1.68 1.53 1wjpA12 LYS 64 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1wjpA12 LYS 64 HE3 0.06 -0.05 0.01 -0.04 2.99 2.97 1wjpA12 CYS 65 H -0.16 0.48 -0.30 -0.55 8.50 7.97 1wjpA12 CYS 65 HA -0.27 0.02 0.53 -0.75 4.58 4.11 1wjpA12 CYS 65 HB2 -0.65 -0.02 -0.16 -0.04 2.97 2.10 1wjpA12 CYS 65 HB3 -0.03 0.17 0.22 -0.04 2.97 3.29 1wjpA12 GLU 66 H 0.07 0.21 0.22 -0.55 8.60 8.55 1wjpA12 GLU 66 HA -0.05 0.14 0.38 -0.75 4.29 4.00 1wjpA12 GLU 66 HB2 -0.12 0.03 0.09 -0.04 2.09 2.04 1wjpA12 GLU 66 HB3 -0.01 0.08 0.15 -0.04 1.99 2.17 1wjpA12 GLU 66 HG2 0.20 -0.09 0.11 -0.04 2.34 2.52 1wjpA12 GLU 66 HG3 -0.38 0.04 -0.17 -0.04 2.34 1.79 1wjpA12 TYR 67 H 0.25 0.02 -0.41 -0.55 8.29 7.60 1wjpA12 TYR 67 HA 0.01 0.18 0.51 -0.75 4.56 4.51 1wjpA12 TYR 67 HB2 0.16 -0.14 -0.19 -0.04 3.06 2.85 1wjpA12 TYR 67 HB3 0.12 0.12 -0.14 -0.04 2.98 3.03 1wjpA12 TYR 67 HD2 0.10 -0.05 -0.05 -0.04 7.15 7.12 1wjpA12 TYR 67 HE2 0.07 0.02 -0.02 -0.04 6.85 6.88 1wjpA12 LYS 68 H -0.06 0.31 -0.45 -0.55 8.42 7.67 1wjpA12 LYS 68 HA -1.18 0.01 0.36 -0.75 4.32 2.76 1wjpA12 LYS 68 HB2 -0.16 0.01 0.20 -0.04 1.87 1.88 1wjpA12 LYS 68 HB3 -0.14 0.21 0.17 -0.04 1.79 1.99 1wjpA12 LYS 68 HG2 -0.09 0.08 -0.02 -0.04 1.46 1.39 1wjpA12 LYS 68 HG3 -0.21 -0.03 -0.30 -0.04 1.46 0.88 1wjpA12 LYS 68 HD2 -0.30 -0.08 0.01 -0.04 1.69 1.27 1wjpA12 LYS 68 HD3 0.09 0.05 -0.11 -0.04 1.68 1.67 1wjpA12 LYS 68 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 1wjpA12 LYS 68 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1wjpA12 LYS 69 H -0.12 0.25 -0.16 -0.55 8.42 7.83 1wjpA12 LYS 69 HA -0.09 0.13 0.47 -0.75 4.32 4.08 1wjpA12 LYS 69 HB2 -0.05 -0.01 0.03 -0.04 1.87 1.80 1wjpA12 LYS 69 HB3 -0.07 0.04 0.05 -0.04 1.79 1.77 1wjpA12 LYS 69 HG2 -0.07 0.03 -0.14 -0.04 1.46 1.24 1wjpA12 LYS 69 HG3 -0.05 -0.05 -0.05 -0.04 1.46 1.26 1wjpA12 LYS 69 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 1wjpA12 LYS 69 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 1wjpA12 LYS 69 HE2 -0.07 0.07 0.11 -0.04 2.99 3.06 1wjpA12 LYS 69 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.86 1wjpA12 LEU 70 H -0.08 0.10 -0.51 -0.55 8.37 7.34 1wjpA12 LEU 70 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1wjpA12 LEU 70 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 1wjpA12 LEU 70 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.57 1wjpA12 LEU 70 HG -0.09 0.14 0.02 -0.04 1.64 1.67 1wjpA12 LEU 70 HD13 -0.26 0.01 -0.13 -0.04 0.93 0.51 1wjpA12 LEU 70 HD23 -0.01 -0.04 -0.39 -0.04 0.89 0.40 1wjpA12 THR 71 H -0.08 0.25 -0.74 -0.55 8.28 7.16 1wjpA12 THR 71 HA 0.13 0.05 0.63 -0.75 4.39 4.45 1wjpA12 THR 71 HB -0.29 0.10 0.14 -0.04 4.32 4.23 1wjpA12 THR 71 HG23 0.25 -0.04 -0.31 -0.04 1.22 1.08 1wjpA12 CYS 72 H 0.16 0.55 -0.09 -0.55 8.50 8.57 1wjpA12 CYS 72 HA 0.03 0.14 0.43 -0.75 4.58 4.42 1wjpA12 CYS 72 HB2 0.18 0.17 0.12 -0.04 2.97 3.39 1wjpA12 CYS 72 HB3 0.19 -0.18 0.21 -0.04 2.97 3.15 1wjpA12 LEU 73 H 0.02 0.66 0.29 -0.55 8.37 8.79 1wjpA12 LEU 73 HA 0.10 0.03 0.21 -0.75 4.35 3.94 1wjpA12 LEU 73 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 1wjpA12 LEU 73 HB3 0.06 0.00 0.07 -0.04 1.64 1.73 1wjpA12 LEU 73 HG -0.00 0.19 0.19 -0.04 1.64 1.98 1wjpA12 LEU 73 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1wjpA12 LEU 73 HD23 0.13 0.01 0.03 -0.04 0.89 1.02 1wjpA12 GLU 74 H -0.02 -0.06 -0.86 -0.55 8.60 7.11 1wjpA12 GLU 74 HA -0.01 0.06 0.37 -0.75 4.29 3.96 1wjpA12 GLU 74 HB2 -0.26 -0.03 0.06 -0.04 2.09 1.81 1wjpA12 GLU 74 HB3 -0.22 -0.08 0.11 -0.04 1.99 1.76 1wjpA12 GLU 74 HG2 -0.10 -0.00 0.02 -0.04 2.34 2.21 1wjpA12 GLU 74 HG3 -0.60 0.00 0.01 -0.04 2.34 1.71 1wjpA12 CYS 75 H 0.11 0.09 0.02 -0.55 8.50 8.17 1wjpA12 CYS 75 HA 0.11 0.23 0.83 -0.75 4.58 4.99 1wjpA12 CYS 75 HB2 0.15 0.02 0.14 -0.04 2.97 3.25 1wjpA12 CYS 75 HB3 0.25 -0.01 0.00 -0.04 2.97 3.17 1wjpA12 MET 76 H 0.09 0.29 -0.62 -0.55 8.47 7.68 1wjpA12 MET 76 HA 0.11 -0.04 -0.01 -0.75 4.52 3.83 1wjpA12 MET 76 HB2 0.06 0.03 -0.29 -0.04 2.15 1.91 1wjpA12 MET 76 HB3 0.07 -0.02 0.15 -0.04 2.03 2.19 1wjpA12 MET 76 HG2 0.08 0.12 -0.06 -0.04 2.63 2.73 1wjpA12 MET 76 HG3 0.05 -0.02 -0.05 -0.04 2.56 2.50 1wjpA12 MET 76 HE3 0.21 -0.01 -0.13 -0.04 2.10 2.12 1wjpA12 ARG 77 H 0.13 0.11 -0.30 -0.55 8.46 7.86 1wjpA12 ARG 77 HA 0.00 0.22 0.97 -0.75 4.34 4.79 1wjpA12 ARG 77 HB2 0.08 0.13 -0.09 -0.04 1.90 1.98 1wjpA12 ARG 77 HB3 0.16 -0.12 0.13 -0.04 1.80 1.92 1wjpA12 ARG 77 HG2 -0.48 -0.04 -0.12 -0.04 1.67 0.99 1wjpA12 ARG 77 HG3 -0.22 0.07 0.03 -0.04 1.67 1.51 1wjpA12 ARG 77 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1wjpA12 ARG 77 HD3 -0.37 -0.06 -0.00 -0.04 3.22 2.74 1wjpA12 THR 78 H 0.02 0.22 0.08 -0.55 8.28 8.05 1wjpA12 THR 78 HA 0.21 0.19 0.69 -0.75 4.39 4.73 1wjpA12 THR 78 HB 0.08 -0.02 0.03 -0.04 4.32 4.37 1wjpA12 THR 78 HG23 0.27 0.04 -0.05 -0.04 1.22 1.44 1wjpA12 PHE 79 H 0.30 0.40 0.23 -0.55 8.34 8.72 1wjpA12 PHE 79 HA 0.02 0.20 0.90 -0.75 4.62 4.98 1wjpA12 PHE 79 HB2 0.02 0.15 0.14 -0.04 3.15 3.41 1wjpA12 PHE 79 HB3 0.02 -0.32 0.22 -0.04 3.06 2.94 1wjpA12 PHE 79 HD2 -0.02 0.03 -0.12 -0.04 7.28 7.14 1wjpA12 PHE 79 HE2 -0.21 0.02 -0.04 -0.04 7.38 7.10 1wjpA12 PHE 79 HZ -0.78 -0.01 -0.00 -0.04 7.32 6.49 1wjpA12 LYS 80 H 0.23 0.05 0.19 -0.55 8.42 8.33 1wjpA12 LYS 80 HA 0.07 0.21 0.71 -0.75 4.32 4.56 1wjpA12 LYS 80 HB2 0.11 -0.09 0.17 -0.04 1.87 2.01 1wjpA12 LYS 80 HB3 0.06 0.02 0.03 -0.04 1.79 1.87 1wjpA12 LYS 80 HG2 0.05 0.01 0.02 -0.04 1.46 1.51 1wjpA12 LYS 80 HG3 0.06 0.07 -0.01 -0.04 1.46 1.55 1wjpA12 LYS 80 HD2 0.04 -0.06 -0.14 -0.04 1.69 1.49 1wjpA12 LYS 80 HD3 0.07 -0.04 0.07 -0.04 1.68 1.74 1wjpA12 LYS 80 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1wjpA12 LYS 80 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1wjpA12 SER 81 H 0.15 -0.00 0.16 -0.55 8.46 8.22 1wjpA12 SER 81 HA 0.02 0.34 0.88 -0.75 4.49 4.98 1wjpA12 SER 81 HB2 0.07 0.14 -0.05 -0.04 3.95 4.06 1wjpA12 SER 81 HB3 0.14 -0.14 0.06 -0.04 3.93 3.94 1wjpA12 SER 82 H 0.03 0.22 0.17 -0.55 8.46 8.34 1wjpA12 SER 82 HA 0.01 0.21 0.51 -0.75 4.49 4.47 1wjpA12 SER 82 HB2 -0.02 0.10 0.04 -0.04 3.95 4.03 1wjpA12 SER 82 HB3 -0.02 0.08 0.09 -0.04 3.93 4.04 1wjpA12 PHE 83 H 0.17 0.10 0.04 -0.55 8.34 8.10 1wjpA12 PHE 83 HA 0.05 0.13 0.38 -0.75 4.62 4.42 1wjpA12 PHE 83 HB2 -0.04 0.07 0.08 -0.04 3.15 3.22 1wjpA12 PHE 83 HB3 0.02 -0.05 0.08 -0.04 3.06 3.06 1wjpA12 PHE 83 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.10 1wjpA12 PHE 83 HE2 0.10 0.02 -0.05 -0.04 7.38 7.41 1wjpA12 PHE 83 HZ 0.11 0.03 -0.03 -0.04 7.32 7.38 1wjpA12 SER 84 H 0.20 -0.01 -0.40 -0.55 8.46 7.71 1wjpA12 SER 84 HA 0.01 0.11 0.38 -0.75 4.49 4.24 1wjpA12 SER 84 HB2 0.20 -0.04 0.09 -0.04 3.95 4.16 1wjpA12 SER 84 HB3 0.18 0.02 0.10 -0.04 3.93 4.19 1wjpA12 ILE 85 H -0.14 0.32 -0.13 -0.55 8.25 7.75 1wjpA12 ILE 85 HA -1.53 0.04 0.43 -0.75 4.18 2.36 1wjpA12 ILE 85 HB -0.63 0.02 0.16 -0.04 1.89 1.40 1wjpA12 ILE 85 HG12 -0.20 -0.04 -0.23 -0.04 1.49 0.99 1wjpA12 ILE 85 HG13 -0.80 -0.06 0.05 -0.04 1.21 0.35 1wjpA12 ILE 85 HG23 -0.07 0.05 0.16 -0.04 0.93 1.02 1wjpA12 ILE 85 HD13 0.04 0.06 -0.09 -0.04 0.88 0.84 1wjpA12 TRP 86 H 0.02 0.60 -0.21 -0.55 7.97 7.82 1wjpA12 TRP 86 HA -0.15 0.04 0.34 -0.75 4.62 4.09 1wjpA12 TRP 86 HB2 -0.13 0.09 0.11 -0.04 3.23 3.25 1wjpA12 TRP 86 HB3 -0.30 0.15 0.13 -0.04 3.23 3.17 1wjpA12 TRP 86 HD1 -0.08 0.04 0.01 -0.04 7.22 7.16 1wjpA12 TRP 86 HE1 -0.04 0.09 -0.03 -0.04 10.20 10.17 1wjpA12 TRP 86 HE3 -0.38 0.06 -0.04 -0.04 7.59 7.19 1wjpA12 TRP 86 HZ2 -0.02 0.03 -0.04 -0.04 7.44 7.36 1wjpA12 TRP 86 HZ3 -0.03 -0.01 -0.04 -0.04 7.13 7.01 1wjpA12 TRP 86 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 1wjpA12 ARG 87 H -0.17 0.43 -0.35 -0.55 8.46 7.83 1wjpA12 ARG 87 HA -0.53 0.03 0.44 -0.75 4.34 3.52 1wjpA12 ARG 87 HB2 -0.16 0.19 0.14 -0.04 1.90 2.03 1wjpA12 ARG 87 HB3 -0.18 -0.04 0.06 -0.04 1.80 1.61 1wjpA12 ARG 87 HG2 -0.40 0.17 0.11 -0.04 1.67 1.51 1wjpA12 ARG 87 HG3 -0.26 -0.03 0.05 -0.04 1.67 1.38 1wjpA12 ARG 87 HD2 -0.45 -0.04 -0.01 -0.04 3.22 2.68 1wjpA12 ARG 87 HD3 -0.12 -0.00 -0.01 -0.04 3.22 3.05 1wjpA12 HIS 88 H -0.16 0.41 -0.18 -0.55 8.41 7.93 1wjpA12 HIS 88 HA -0.06 0.03 0.52 -0.75 4.63 4.37 1wjpA12 HIS 88 HB2 0.06 -0.02 0.14 -0.04 3.26 3.40 1wjpA12 HIS 88 HB3 -0.48 0.19 0.25 -0.04 3.20 3.12 1wjpA12 HIS 88 HD2 0.03 0.02 -0.12 -0.04 6.97 6.85 1wjpA12 HIS 88 HE1 0.15 0.03 0.02 -0.04 7.75 7.91 1wjpA12 GLN 89 H -0.18 0.51 -0.25 -0.55 8.47 8.00 1wjpA12 GLN 89 HA -0.03 0.05 0.82 -0.75 4.36 4.45 1wjpA12 GLN 89 HB2 -0.12 0.14 0.06 -0.04 2.15 2.19 1wjpA12 GLN 89 HB3 -0.11 -0.03 0.11 -0.04 2.02 1.95 1wjpA12 GLN 89 HG2 -0.03 -0.06 -0.03 -0.04 2.40 2.24 1wjpA12 GLN 89 HG3 0.00 0.12 -0.08 -0.04 2.39 2.40 1wjpA12 GLN 89 HE21 -0.04 0.06 -0.02 -0.04 6.97 6.94 1wjpA12 GLN 89 HE22 -0.12 -0.09 0.00 -0.04 7.69 7.45 1wjpA12 VAL 90 H -0.40 0.35 -0.10 -0.55 8.24 7.54 1wjpA12 VAL 90 HA -0.31 -0.04 0.69 -0.75 4.13 3.70 1wjpA12 VAL 90 HB -0.91 0.01 0.07 -0.04 2.12 1.26 1wjpA12 VAL 90 HG13 -0.55 -0.01 -0.09 -0.04 0.97 0.28 1wjpA12 VAL 90 HG23 -1.48 -0.03 -0.16 -0.04 0.95 -0.76 1wjpA12 GLU 91 H -0.27 0.41 -0.01 -0.55 8.60 8.18 1wjpA12 GLU 91 HA -0.17 0.15 0.73 -0.75 4.29 4.25 1wjpA12 GLU 91 HB2 -0.14 0.08 0.18 -0.04 2.09 2.17 1wjpA12 GLU 91 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.83 1wjpA12 GLU 91 HG2 -0.19 -0.02 -0.03 -0.04 2.34 2.06 1wjpA12 GLU 91 HG3 -0.22 0.05 0.12 -0.04 2.34 2.25 1wjpA12 VAL 92 H -0.22 0.10 -0.12 -0.55 8.24 7.46 1wjpA12 VAL 92 HA -0.18 0.16 0.67 -0.75 4.13 4.02 1wjpA12 VAL 92 HB -0.48 0.12 0.30 -0.04 2.12 2.02 1wjpA12 VAL 92 HG13 -0.36 -0.01 -0.02 -0.04 0.97 0.54 1wjpA12 VAL 92 HG23 -0.17 -0.04 0.07 -0.04 0.95 0.77 1wjpA12 HIS 93 H -0.18 0.16 0.09 -0.55 8.41 7.94 1wjpA12 HIS 93 HA -0.10 0.10 0.47 -0.75 4.63 4.34 1wjpA12 HIS 93 HB2 -0.15 0.09 0.22 -0.04 3.26 3.38 1wjpA12 HIS 93 HB3 -0.08 -0.01 0.05 -0.04 3.20 3.12 1wjpA12 HIS 93 HD2 -0.04 0.03 0.01 -0.04 6.97 6.93 1wjpA12 HIS 93 HE1 0.07 -0.01 0.01 -0.04 7.75 7.77 1wjpA12 ASN 94 H -0.11 -0.15 -0.72 -0.55 8.53 7.01 1wjpA12 ASN 94 HA -0.15 0.15 0.25 -0.75 4.76 4.26 1wjpA12 ASN 94 HB2 -0.05 0.08 0.18 -0.04 2.88 3.04 1wjpA12 ASN 94 HB3 -0.08 -0.06 0.08 -0.04 2.79 2.69 1wjpA12 ASN 94 HD21 -0.12 0.20 -0.14 -0.04 7.03 6.93 1wjpA12 ASN 94 HD22 -0.11 0.28 -0.23 -0.04 7.74 7.65 1wjpA12 GLN 95 H -0.10 0.61 0.01 -0.55 8.47 8.44 1wjpA12 GLN 95 HA -0.02 0.21 0.87 -0.75 4.36 4.66 1wjpA12 GLN 95 HB2 -0.04 0.01 0.05 -0.04 2.15 2.12 1wjpA12 GLN 95 HB3 -0.01 -0.08 0.07 -0.04 2.02 1.96 1wjpA12 GLN 95 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 1wjpA12 GLN 95 HG3 -0.00 0.20 -0.27 -0.04 2.39 2.28 1wjpA12 GLN 95 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 1wjpA12 GLN 95 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1wjpA12 ASN 96 H -0.02 0.27 -0.13 -0.55 8.53 8.10 1wjpA12 ASN 96 HA 0.14 0.06 0.40 -0.75 4.76 4.61 1wjpA12 ASN 96 HB2 0.15 0.00 0.08 -0.04 2.88 3.07 1wjpA12 ASN 96 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 1wjpA12 ASN 96 HD21 -0.00 0.06 0.05 -0.04 7.03 7.10 1wjpA12 ASN 96 HD22 0.01 -0.01 0.03 -0.04 7.74 7.74 1wjpA12 ASN 97 H 0.16 0.53 0.27 -0.55 8.53 8.94 1wjpA12 ASN 97 HA 0.06 0.13 0.66 -0.75 4.76 4.86 1wjpA12 ASN 97 HB2 0.04 -0.11 0.12 -0.04 2.88 2.88 1wjpA12 ASN 97 HB3 0.04 -0.00 -0.05 -0.04 2.79 2.73 1wjpA12 ASN 97 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 1wjpA12 ASN 97 HD22 0.06 -0.02 -0.08 -0.04 7.74 7.66 1wjpA12 MET 98 H 0.03 0.08 0.10 -0.55 8.47 8.13 1wjpA12 MET 98 HA -0.00 -0.02 0.35 -0.75 4.52 4.10 1wjpA12 MET 98 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.22 1wjpA12 MET 98 HB3 -0.02 0.05 -0.05 -0.04 2.03 1.97 1wjpA12 MET 98 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 1wjpA12 MET 98 HG3 -0.01 0.02 0.05 -0.04 2.56 2.59 1wjpA12 MET 98 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1wjpA12 ALA 99 H -0.07 0.08 0.21 -0.55 8.40 8.07 1wjpA12 ALA 99 HA -0.23 0.24 0.85 -0.75 4.34 4.44 1wjpA12 ALA 99 HB3 -0.51 0.01 0.07 -0.04 1.41 0.94 1wjpA12 PRO 100 HA -0.09 0.15 0.35 -0.51 4.44 4.34 1wjpA12 PRO 100 HB2 -0.08 0.02 0.16 -0.04 2.28 2.34 1wjpA12 PRO 100 HB3 -0.08 0.07 0.11 -0.04 2.02 2.08 1wjpA12 PRO 100 HG2 -0.15 -0.01 -0.07 -0.04 2.03 1.76 1wjpA12 PRO 100 HG3 -0.09 -0.04 -0.00 -0.04 2.03 1.86 1wjpA12 PRO 100 HD2 -0.44 0.09 0.14 -0.04 3.68 3.43 1wjpA12 PRO 100 HD3 -0.16 0.24 0.16 -0.04 3.65 3.84 1wjpA12 THR 101 H -0.19 0.13 -1.33 -0.55 8.28 6.34 1wjpA12 THR 101 HA -0.12 0.07 0.37 -0.75 4.39 3.95 1wjpA12 THR 101 HB -0.11 -0.01 0.12 -0.04 4.32 4.28 1wjpA12 THR 101 HG23 -0.29 -0.02 -0.06 -0.04 1.22 0.81 1wjpA12 SER 102 H -0.08 0.75 -0.40 -0.55 8.46 8.19 1wjpA12 SER 102 HA -0.05 0.09 0.84 -0.75 4.49 4.62 1wjpA12 SER 102 HB2 -0.05 0.02 -0.13 -0.04 3.95 3.76 1wjpA12 SER 102 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 1wjpA12 GLY 103 H -0.04 0.09 -0.06 -0.55 8.43 7.87 1wjpA12 GLY 103 HA2 -0.03 0.00 0.40 -0.51 4.01 3.87 1wjpA12 GLY 103 HA3 -0.03 0.12 0.48 -0.51 4.01 4.07 1wjpA12 PRO 104 HA -0.05 0.03 0.42 -0.51 4.44 4.34 1wjpA12 PRO 104 HB2 -0.04 0.02 -0.09 -0.04 2.28 2.14 1wjpA12 PRO 104 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1wjpA12 PRO 104 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1wjpA12 PRO 104 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 1wjpA12 PRO 104 HD2 -0.03 0.11 0.22 -0.04 3.68 3.94 1wjpA12 PRO 104 HD3 -0.04 0.09 0.16 -0.04 3.65 3.82 1wjpA12 SER 105 H -0.04 0.11 0.13 -0.55 8.46 8.12 1wjpA12 SER 105 HA -0.02 0.18 0.94 -0.75 4.49 4.83 1wjpA12 SER 105 HB2 -0.02 0.06 0.06 -0.04 3.95 4.00 1wjpA12 SER 105 HB3 -0.03 0.09 0.05 -0.04 3.93 3.99 1wjpA12 SER 106 H -0.02 0.19 0.08 -0.55 8.46 8.16 1wjpA12 SER 106 HA -0.02 0.05 0.52 -0.75 4.49 4.29 1wjpA12 SER 106 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 1wjpA12 SER 106 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 1wjpA12 GLY 107 H -0.01 0.06 0.07 -0.55 8.43 8.00 1wjpA12 GLY 107 HA2 -0.01 0.26 0.65 -0.51 4.01 4.41 1wjpA12 GLY 107 HA3 -0.01 0.04 0.19 -0.51 4.01 3.73