============================================================================= 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. TYR 16 0.840 1.460 -8.506 6.313 -99.200 -91.000 PHE 17 1.000 -5.808 -8.634 2.076 -99.200 -91.000 TYR 20 0.840 -11.976 -2.146 5.546 -99.200 -91.000 PHE 22 1.000 -5.095 5.554 2.532 -99.200 -91.000 PHE 43 1.000 6.305 -4.450 10.064 -99.200 -91.000 TRP 52 1.040 -1.342 6.700 9.341 -99.200 -91.000 TRP6 52 1.020 -2.484 6.792 7.291 -99.200 -91.000 TRP 53 1.040 2.723 -0.845 9.988 -99.200 -91.000 TRP6 53 1.020 1.769 -2.985 9.833 -99.200 -91.000 TYR 63 0.840 5.600 7.268 6.216 -99.200 -91.000 TYR 68 0.840 -8.411 2.409 6.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhcA13 GLY 1 HA2 -0.01 -0.04 0.12 -0.51 4.01 3.57 1uhcA13 GLY 1 HA3 -0.01 -0.13 0.19 -0.51 4.01 3.55 1uhcA13 SER 2 H 0.00 0.04 0.07 -0.55 8.46 8.02 1uhcA13 SER 2 HA 0.02 -0.07 0.40 -0.75 4.49 4.08 1uhcA13 SER 2 HB2 0.03 -0.02 0.05 -0.04 3.95 3.96 1uhcA13 SER 2 HB3 0.02 -0.04 0.02 -0.04 3.93 3.88 1uhcA13 SER 3 H 0.01 0.06 0.07 -0.55 8.46 8.05 1uhcA13 SER 3 HA 0.01 0.26 0.93 -0.75 4.49 4.94 1uhcA13 SER 3 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1uhcA13 SER 3 HB3 0.01 0.03 -0.09 -0.04 3.93 3.83 1uhcA13 GLY 4 H 0.01 0.20 0.18 -0.55 8.43 8.27 1uhcA13 GLY 4 HA2 0.01 0.16 0.88 -0.51 4.01 4.55 1uhcA13 GLY 4 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1uhcA13 SER 5 H 0.01 0.36 0.21 -0.55 8.46 8.49 1uhcA13 SER 5 HA 0.01 0.09 0.57 -0.75 4.49 4.40 1uhcA13 SER 5 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1uhcA13 SER 5 HB3 0.01 0.10 -0.12 -0.04 3.93 3.88 1uhcA13 SER 6 H 0.01 0.08 0.08 -0.55 8.46 8.08 1uhcA13 SER 6 HA 0.00 -0.05 0.42 -0.75 4.49 4.11 1uhcA13 SER 6 HB2 0.01 0.18 -0.17 -0.04 3.95 3.92 1uhcA13 SER 6 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 1uhcA13 GLY 7 H 0.00 0.05 0.11 -0.55 8.43 8.05 1uhcA13 GLY 7 HA2 0.01 0.12 0.50 -0.51 4.01 4.12 1uhcA13 GLY 7 HA3 0.00 -0.01 0.31 -0.51 4.01 3.81 1uhcA13 SER 8 H 0.01 0.36 0.28 -0.55 8.46 8.55 1uhcA13 SER 8 HA 0.00 0.05 0.40 -0.75 4.49 4.19 1uhcA13 SER 8 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 1uhcA13 SER 8 HB3 0.00 0.17 -0.19 -0.04 3.93 3.88 1uhcA13 GLU 9 H 0.00 0.15 0.08 -0.55 8.60 8.28 1uhcA13 GLU 9 HA 0.00 0.21 0.81 -0.75 4.29 4.56 1uhcA13 GLU 9 HB2 0.00 -0.03 0.21 -0.04 2.09 2.23 1uhcA13 GLU 9 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1uhcA13 GLU 9 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 1uhcA13 GLU 9 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.20 1uhcA13 ALA 10 H 0.01 0.50 0.14 -0.55 8.40 8.49 1uhcA13 ALA 10 HA 0.00 0.09 0.63 -0.75 4.34 4.31 1uhcA13 ALA 10 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1uhcA13 GLU 11 H 0.00 0.04 0.08 -0.55 8.60 8.18 1uhcA13 GLU 11 HA 0.00 -0.11 0.44 -0.75 4.29 3.87 1uhcA13 GLU 11 HB2 0.01 0.14 -0.17 -0.04 2.09 2.03 1uhcA13 GLU 11 HB3 0.02 0.17 0.07 -0.04 1.99 2.21 1uhcA13 GLU 11 HG2 0.02 0.00 0.04 -0.04 2.34 2.37 1uhcA13 GLU 11 HG3 0.01 -0.09 0.06 -0.04 2.34 2.28 1uhcA13 GLY 12 H -0.01 -0.01 0.09 -0.55 8.43 7.95 1uhcA13 GLY 12 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1uhcA13 GLY 12 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.78 1uhcA13 ASN 13 H 0.02 -0.01 0.15 -0.55 8.53 8.15 1uhcA13 ASN 13 HA 0.03 0.15 0.42 -0.75 4.76 4.60 1uhcA13 ASN 13 HB2 0.02 -0.04 0.18 -0.04 2.88 3.00 1uhcA13 ASN 13 HB3 0.04 -0.10 0.13 -0.04 2.79 2.82 1uhcA13 ASN 13 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 1uhcA13 ASN 13 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1uhcA13 GLN 14 H 0.05 -0.06 0.01 -0.55 8.47 7.93 1uhcA13 GLN 14 HA 0.13 0.04 0.29 -0.75 4.36 4.06 1uhcA13 GLN 14 HB2 0.06 -0.05 0.02 -0.04 2.15 2.14 1uhcA13 GLN 14 HB3 0.34 0.01 -0.04 -0.04 2.02 2.29 1uhcA13 GLN 14 HG2 0.24 0.04 0.03 -0.04 2.40 2.67 1uhcA13 GLN 14 HG3 0.10 -0.04 0.06 -0.04 2.39 2.47 1uhcA13 GLN 14 HE21 0.04 -0.05 0.04 -0.04 6.97 6.96 1uhcA13 GLN 14 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1uhcA13 VAL 15 H 0.20 0.14 0.09 -0.55 8.24 8.12 1uhcA13 VAL 15 HA 0.17 0.13 0.81 -0.75 4.13 4.49 1uhcA13 VAL 15 HB 0.09 -0.04 0.13 -0.04 2.12 2.25 1uhcA13 VAL 15 HG13 0.12 -0.02 -0.08 -0.04 0.97 0.95 1uhcA13 VAL 15 HG23 0.07 0.11 -0.20 -0.04 0.95 0.89 1uhcA13 TYR 16 H 0.31 0.24 0.20 -0.55 8.29 8.49 1uhcA13 TYR 16 HA -0.06 0.17 1.28 -0.75 4.56 5.19 1uhcA13 TYR 16 HB2 0.03 -0.00 0.18 -0.04 3.06 3.23 1uhcA13 TYR 16 HB3 0.01 -0.00 0.09 -0.04 2.98 3.03 1uhcA13 TYR 16 HD2 0.10 -0.13 -0.29 -0.04 7.15 6.80 1uhcA13 TYR 16 HE2 0.15 -0.03 -0.09 -0.04 6.85 6.84 1uhcA13 PHE 17 H -0.45 0.61 0.26 -0.55 8.34 8.21 1uhcA13 PHE 17 HA 0.07 0.20 0.76 -0.75 4.62 4.91 1uhcA13 PHE 17 HB2 0.02 -0.00 -0.64 -0.04 3.15 2.48 1uhcA13 PHE 17 HB3 0.02 -0.03 -0.41 -0.04 3.06 2.60 1uhcA13 PHE 17 HD2 -0.03 0.07 -0.65 -0.04 7.28 6.62 1uhcA13 PHE 17 HE2 -0.10 0.03 -0.22 -0.04 7.38 7.04 1uhcA13 PHE 17 HZ -0.08 0.04 -0.14 -0.04 7.32 7.09 1uhcA13 ALA 18 H 0.25 0.53 0.04 -0.55 8.40 8.68 1uhcA13 ALA 18 HA 0.08 0.29 0.63 -0.75 4.34 4.58 1uhcA13 ALA 18 HB3 0.17 0.04 0.13 -0.04 1.41 1.71 1uhcA13 VAL 19 H -0.06 0.22 -0.21 -0.55 8.24 7.64 1uhcA13 VAL 19 HA 0.07 0.04 0.28 -0.75 4.13 3.78 1uhcA13 VAL 19 HB -0.81 -0.09 0.11 -0.04 2.12 1.28 1uhcA13 VAL 19 HG13 -0.80 -0.01 -0.04 -0.04 0.97 0.07 1uhcA13 VAL 19 HG23 -0.26 -0.06 -0.16 -0.04 0.95 0.43 1uhcA13 TYR 20 H -0.00 0.09 -0.06 -0.55 8.29 7.77 1uhcA13 TYR 20 HA 0.08 0.20 0.87 -0.75 4.56 4.95 1uhcA13 TYR 20 HB2 0.18 0.04 -0.11 -0.04 3.06 3.12 1uhcA13 TYR 20 HB3 0.08 -0.04 0.09 -0.04 2.98 3.08 1uhcA13 TYR 20 HD2 -0.31 0.01 -0.04 -0.04 7.15 6.77 1uhcA13 TYR 20 HE2 -0.20 0.05 -0.01 -0.04 6.85 6.65 1uhcA13 THR 21 H 0.26 0.13 0.08 -0.55 8.28 8.20 1uhcA13 THR 21 HA 0.19 0.12 0.44 -0.75 4.39 4.39 1uhcA13 THR 21 HB 0.13 0.00 0.19 -0.04 4.32 4.60 1uhcA13 THR 21 HG23 0.08 0.03 -0.06 -0.04 1.22 1.22 1uhcA13 PHE 22 H 0.31 0.90 0.44 -0.55 8.34 9.43 1uhcA13 PHE 22 HA 0.05 0.11 0.86 -0.75 4.62 4.89 1uhcA13 PHE 22 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.10 1uhcA13 PHE 22 HB3 0.06 0.11 0.20 -0.04 3.06 3.38 1uhcA13 PHE 22 HD2 -0.22 -0.01 0.00 -0.04 7.28 7.02 1uhcA13 PHE 22 HE2 0.15 -0.01 -0.07 -0.04 7.38 7.41 1uhcA13 PHE 22 HZ 0.36 -0.15 0.06 -0.04 7.32 7.55 1uhcA13 LYS 23 H -1.35 0.25 0.20 -0.55 8.42 6.97 1uhcA13 LYS 23 HA -0.28 0.05 0.79 -0.75 4.32 4.13 1uhcA13 LYS 23 HB2 -0.18 0.01 -0.26 -0.04 1.87 1.41 1uhcA13 LYS 23 HB3 -0.25 0.04 -0.10 -0.04 1.79 1.43 1uhcA13 LYS 23 HG2 -0.10 0.03 -0.02 -0.04 1.46 1.34 1uhcA13 LYS 23 HG3 -0.12 -0.13 0.13 -0.04 1.46 1.29 1uhcA13 LYS 23 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1uhcA13 LYS 23 HD3 -0.05 0.02 -0.15 -0.04 1.68 1.46 1uhcA13 LYS 23 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1uhcA13 LYS 23 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1uhcA13 ALA 24 H -0.16 0.12 0.03 -0.55 8.40 7.84 1uhcA13 ALA 24 HA -0.05 0.01 0.39 -0.75 4.34 3.93 1uhcA13 ALA 24 HB3 0.01 0.03 -0.08 -0.04 1.41 1.32 1uhcA13 ARG 25 H -0.01 -0.00 0.26 -0.55 8.46 8.15 1uhcA13 ARG 25 HA -0.06 0.25 0.93 -0.75 4.34 4.71 1uhcA13 ARG 25 HB2 -0.01 -0.05 0.11 -0.04 1.90 1.92 1uhcA13 ARG 25 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.76 1uhcA13 ARG 25 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1uhcA13 ARG 25 HG3 -0.06 0.04 -0.05 -0.04 1.67 1.56 1uhcA13 ARG 25 HD2 -0.25 -0.02 -0.50 -0.04 3.22 2.41 1uhcA13 ARG 25 HD3 -0.17 -0.07 -0.00 -0.04 3.22 2.94 1uhcA13 ASN 26 H -0.02 -0.07 0.22 -0.55 8.53 8.11 1uhcA13 ASN 26 HA -0.03 0.34 1.00 -0.75 4.76 5.32 1uhcA13 ASN 26 HB2 -0.05 -0.13 -0.03 -0.04 2.88 2.62 1uhcA13 ASN 26 HB3 -0.06 0.10 0.09 -0.04 2.79 2.88 1uhcA13 ASN 26 HD21 -0.20 -0.01 0.01 -0.04 7.03 6.78 1uhcA13 ASN 26 HD22 -0.34 0.04 0.00 -0.04 7.74 7.40 1uhcA13 PRO 27 HA -0.01 0.17 0.48 -0.51 4.44 4.57 1uhcA13 PRO 27 HB2 -0.01 0.04 0.25 -0.04 2.28 2.52 1uhcA13 PRO 27 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 1uhcA13 PRO 27 HG2 -0.01 0.02 0.10 -0.04 2.03 2.09 1uhcA13 PRO 27 HG3 -0.02 0.06 0.09 -0.04 2.03 2.13 1uhcA13 PRO 27 HD2 -0.03 0.07 0.13 -0.04 3.68 3.81 1uhcA13 PRO 27 HD3 -0.02 0.19 0.22 -0.04 3.65 3.99 1uhcA13 ASN 28 H 0.00 0.51 -0.19 -0.55 8.53 8.32 1uhcA13 ASN 28 HA -0.01 0.16 0.52 -0.75 4.76 4.67 1uhcA13 ASN 28 HB2 0.01 -0.11 -0.18 -0.04 2.88 2.56 1uhcA13 ASN 28 HB3 0.04 -0.09 -0.04 -0.04 2.79 2.65 1uhcA13 ASN 28 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.04 1uhcA13 ASN 28 HD22 -0.04 -0.06 0.08 -0.04 7.74 7.68 1uhcA13 GLU 29 H 0.02 -0.01 0.11 -0.55 8.60 8.18 1uhcA13 GLU 29 HA 0.17 0.06 0.48 -0.75 4.29 4.24 1uhcA13 GLU 29 HB2 0.12 -0.23 0.22 -0.04 2.09 2.16 1uhcA13 GLU 29 HB3 0.43 0.19 0.10 -0.04 1.99 2.67 1uhcA13 GLU 29 HG2 -0.09 0.21 0.13 -0.04 2.34 2.54 1uhcA13 GLU 29 HG3 -0.07 -0.13 0.14 -0.04 2.34 2.24 1uhcA13 LEU 30 H 0.26 0.21 -0.15 -0.55 8.37 8.15 1uhcA13 LEU 30 HA 0.10 0.18 0.84 -0.75 4.35 4.72 1uhcA13 LEU 30 HB2 0.07 0.09 -0.26 -0.04 1.64 1.50 1uhcA13 LEU 30 HB3 0.13 0.03 -0.01 -0.04 1.64 1.75 1uhcA13 LEU 30 HG 0.13 0.17 -0.41 -0.04 1.64 1.47 1uhcA13 LEU 30 HD13 0.05 0.06 -0.03 -0.04 0.93 0.97 1uhcA13 LEU 30 HD23 0.10 -0.00 -0.15 -0.04 0.89 0.79 1uhcA13 SER 31 H 0.09 0.17 0.10 -0.55 8.46 8.27 1uhcA13 SER 31 HA 0.12 0.03 0.41 -0.75 4.49 4.30 1uhcA13 SER 31 HB2 -0.04 -0.25 0.16 -0.04 3.95 3.79 1uhcA13 SER 31 HB3 0.03 0.03 0.16 -0.04 3.93 4.10 1uhcA13 VAL 32 H 0.25 0.39 0.03 -0.55 8.24 8.36 1uhcA13 VAL 32 HA 0.12 0.06 0.73 -0.75 4.13 4.29 1uhcA13 VAL 32 HB 0.15 0.09 0.04 -0.04 2.12 2.35 1uhcA13 VAL 32 HG13 0.15 0.05 -0.32 -0.04 0.97 0.80 1uhcA13 VAL 32 HG23 0.27 -0.01 0.03 -0.04 0.95 1.20 1uhcA13 SER 33 H 0.10 0.09 0.11 -0.55 8.46 8.21 1uhcA13 SER 33 HA 0.11 0.08 0.55 -0.75 4.49 4.48 1uhcA13 SER 33 HB2 0.06 0.05 0.04 -0.04 3.95 4.07 1uhcA13 SER 33 HB3 0.06 -0.08 0.18 -0.04 3.93 4.05 1uhcA13 ALA 34 H 0.08 0.07 0.08 -0.55 8.40 8.08 1uhcA13 ALA 34 HA 0.12 0.31 0.01 -0.75 4.34 4.03 1uhcA13 ALA 34 HB3 0.08 -0.04 0.00 -0.04 1.41 1.42 1uhcA13 ASN 35 H 0.07 0.83 0.10 -0.55 8.53 8.98 1uhcA13 ASN 35 HA -0.34 0.05 0.18 -0.75 4.76 3.90 1uhcA13 ASN 35 HB2 -0.11 0.15 -0.29 -0.04 2.88 2.59 1uhcA13 ASN 35 HB3 -0.24 -0.04 0.16 -0.04 2.79 2.63 1uhcA13 ASN 35 HD21 -0.11 -0.01 -0.12 -0.04 7.03 6.75 1uhcA13 ASN 35 HD22 -0.14 -0.02 -0.05 -0.04 7.74 7.48 1uhcA13 GLN 36 H 0.11 0.28 -0.62 -0.55 8.47 7.69 1uhcA13 GLN 36 HA 0.05 0.08 0.56 -0.75 4.36 4.30 1uhcA13 GLN 36 HB2 0.07 -0.09 -0.11 -0.04 2.15 1.98 1uhcA13 GLN 36 HB3 0.12 0.30 -0.04 -0.04 2.02 2.36 1uhcA13 GLN 36 HG2 0.09 -0.15 0.05 -0.04 2.40 2.35 1uhcA13 GLN 36 HG3 0.10 0.14 -0.32 -0.04 2.39 2.27 1uhcA13 GLN 36 HE21 0.07 -0.01 0.01 -0.04 6.97 7.00 1uhcA13 GLN 36 HE22 0.05 -0.10 0.03 -0.04 7.69 7.63 1uhcA13 LYS 37 H 0.07 0.13 0.18 -0.55 8.42 8.25 1uhcA13 LYS 37 HA 0.20 0.11 0.40 -0.75 4.32 4.28 1uhcA13 LYS 37 HB2 0.07 0.02 0.14 -0.04 1.87 2.06 1uhcA13 LYS 37 HB3 0.07 -0.06 0.02 -0.04 1.79 1.78 1uhcA13 LYS 37 HG2 0.16 0.03 -0.09 -0.04 1.46 1.52 1uhcA13 LYS 37 HG3 0.09 0.02 -0.02 -0.04 1.46 1.50 1uhcA13 LYS 37 HD2 0.09 -0.04 -0.20 -0.04 1.69 1.51 1uhcA13 LYS 37 HD3 0.13 0.06 0.02 -0.04 1.68 1.85 1uhcA13 LYS 37 HE2 0.08 0.08 -0.01 -0.04 2.99 3.10 1uhcA13 LYS 37 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.94 1uhcA13 LEU 38 H 0.15 0.87 0.41 -0.55 8.37 9.25 1uhcA13 LEU 38 HA 0.07 0.03 0.57 -0.75 4.35 4.27 1uhcA13 LEU 38 HB2 0.09 -0.11 -0.21 -0.04 1.64 1.37 1uhcA13 LEU 38 HB3 0.09 0.07 -0.06 -0.04 1.64 1.70 1uhcA13 LEU 38 HG 0.15 0.14 -0.18 -0.04 1.64 1.71 1uhcA13 LEU 38 HD13 0.14 0.02 -0.41 -0.04 0.93 0.63 1uhcA13 LEU 38 HD23 0.11 0.01 -0.11 -0.04 0.89 0.87 1uhcA13 LYS 39 H 0.03 0.21 0.04 -0.55 8.42 8.14 1uhcA13 LYS 39 HA 0.00 0.15 0.76 -0.75 4.32 4.47 1uhcA13 LYS 39 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1uhcA13 LYS 39 HB3 -0.01 -0.03 0.21 -0.04 1.79 1.92 1uhcA13 LYS 39 HG2 -0.03 0.08 0.04 -0.04 1.46 1.51 1uhcA13 LYS 39 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.45 1uhcA13 LYS 39 HD2 -0.03 -0.11 0.01 -0.04 1.69 1.52 1uhcA13 LYS 39 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.50 1uhcA13 LYS 39 HE2 -0.11 -0.07 -0.57 -0.04 2.99 2.20 1uhcA13 LYS 39 HE3 -0.12 0.04 -0.56 -0.04 2.99 2.31 1uhcA13 ILE 40 H -0.14 0.20 0.13 -0.55 8.25 7.89 1uhcA13 ILE 40 HA -0.14 0.02 0.40 -0.75 4.18 3.70 1uhcA13 ILE 40 HB -0.59 -0.01 0.09 -0.04 1.89 1.33 1uhcA13 ILE 40 HG12 -0.25 0.04 0.03 -0.04 1.49 1.26 1uhcA13 ILE 40 HG13 -0.13 0.00 -0.07 -0.04 1.21 0.97 1uhcA13 ILE 40 HG23 -1.06 0.00 -0.20 -0.04 0.93 -0.37 1uhcA13 ILE 40 HD13 0.10 -0.02 -0.35 -0.04 0.88 0.57 1uhcA13 LEU 41 H -0.14 0.90 0.56 -0.55 8.37 9.14 1uhcA13 LEU 41 HA -0.14 0.04 0.57 -0.75 4.35 4.05 1uhcA13 LEU 41 HB2 -0.07 -0.07 0.28 -0.04 1.64 1.75 1uhcA13 LEU 41 HB3 -0.07 -0.07 0.06 -0.04 1.64 1.52 1uhcA13 LEU 41 HG -0.05 0.09 0.06 -0.04 1.64 1.71 1uhcA13 LEU 41 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1uhcA13 LEU 41 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1uhcA13 GLU 42 H -0.14 0.11 0.29 -0.55 8.60 8.31 1uhcA13 GLU 42 HA -0.23 0.30 0.97 -0.75 4.29 4.58 1uhcA13 GLU 42 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1uhcA13 GLU 42 HB3 0.02 -0.10 0.07 -0.04 1.99 1.94 1uhcA13 GLU 42 HG2 -0.04 0.16 -0.06 -0.04 2.34 2.36 1uhcA13 GLU 42 HG3 -0.01 0.00 -0.11 -0.04 2.34 2.18 1uhcA13 PHE 43 H 0.00 0.18 0.07 -0.55 8.34 8.04 1uhcA13 PHE 43 HA -1.18 0.18 0.85 -0.75 4.62 3.71 1uhcA13 PHE 43 HB2 -0.25 0.00 0.07 -0.04 3.15 2.92 1uhcA13 PHE 43 HB3 -0.33 0.03 0.16 -0.04 3.06 2.88 1uhcA13 PHE 43 HD2 -1.30 -0.01 -0.04 -0.04 7.28 5.89 1uhcA13 PHE 43 HE2 -0.71 0.02 -0.08 -0.04 7.38 6.58 1uhcA13 PHE 43 HZ -0.48 -0.00 -0.07 -0.04 7.32 6.73 1uhcA13 LYS 44 H 0.13 0.13 -0.20 -0.55 8.42 7.93 1uhcA13 LYS 44 HA 0.24 0.28 0.46 -0.75 4.32 4.55 1uhcA13 LYS 44 HB2 0.09 -0.20 0.02 -0.04 1.87 1.74 1uhcA13 LYS 44 HB3 0.13 0.12 -0.26 -0.04 1.79 1.74 1uhcA13 LYS 44 HG2 0.08 -0.01 -0.16 -0.04 1.46 1.33 1uhcA13 LYS 44 HG3 0.10 -0.08 -0.15 -0.04 1.46 1.30 1uhcA13 LYS 44 HD2 0.06 0.01 0.04 -0.04 1.69 1.76 1uhcA13 LYS 44 HD3 0.06 0.00 -0.05 -0.04 1.68 1.65 1uhcA13 LYS 44 HE2 0.10 -0.10 -0.18 -0.04 2.99 2.77 1uhcA13 LYS 44 HE3 0.09 0.17 -0.12 -0.04 2.99 3.08 1uhcA13 ASP 45 H 0.03 -0.14 0.17 -0.55 8.40 7.92 1uhcA13 ASP 45 HA -0.29 0.30 0.92 -0.75 4.63 4.81 1uhcA13 ASP 45 HB2 -0.71 -0.09 0.20 -0.04 2.71 2.07 1uhcA13 ASP 45 HB3 -0.31 0.24 0.01 -0.04 2.70 2.60 1uhcA13 VAL 46 H -0.18 0.19 0.15 -0.55 8.24 7.86 1uhcA13 VAL 46 HA 0.09 0.15 0.48 -0.75 4.13 4.10 1uhcA13 VAL 46 HB 0.06 0.07 0.04 -0.04 2.12 2.25 1uhcA13 VAL 46 HG13 0.23 0.02 0.03 -0.04 0.97 1.22 1uhcA13 VAL 46 HG23 0.02 -0.02 0.08 -0.04 0.95 0.99 1uhcA13 THR 47 H -0.06 0.03 -0.15 -0.55 8.28 7.54 1uhcA13 THR 47 HA 0.00 0.24 0.62 -0.75 4.39 4.49 1uhcA13 THR 47 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 1uhcA13 THR 47 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1uhcA13 GLY 48 H 0.02 0.35 -0.93 -0.55 8.43 7.33 1uhcA13 GLY 48 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 1uhcA13 GLY 48 HA3 0.03 0.07 0.29 -0.51 4.01 3.90 1uhcA13 ASN 49 H 0.03 -0.13 -0.11 -0.55 8.53 7.77 1uhcA13 ASN 49 HA 0.06 0.32 1.02 -0.75 4.76 5.40 1uhcA13 ASN 49 HB2 0.02 0.15 -0.18 -0.04 2.88 2.83 1uhcA13 ASN 49 HB3 0.05 -0.12 0.02 -0.04 2.79 2.70 1uhcA13 ASN 49 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.98 1uhcA13 ASN 49 HD22 0.09 0.06 -0.05 -0.04 7.74 7.79 1uhcA13 THR 50 H 0.10 0.26 0.06 -0.55 8.28 8.15 1uhcA13 THR 50 HA 0.30 0.28 0.64 -0.75 4.39 4.85 1uhcA13 THR 50 HB 0.30 0.06 0.19 -0.04 4.32 4.83 1uhcA13 THR 50 HG23 0.13 0.01 -0.01 -0.04 1.22 1.30 1uhcA13 GLU 51 H 0.13 0.09 -0.77 -0.55 8.60 7.50 1uhcA13 GLU 51 HA -0.12 0.27 0.90 -0.75 4.29 4.58 1uhcA13 GLU 51 HB2 0.19 -0.03 -0.06 -0.04 2.09 2.15 1uhcA13 GLU 51 HB3 0.10 0.00 -0.02 -0.04 1.99 2.03 1uhcA13 GLU 51 HG2 0.02 0.08 -0.26 -0.04 2.34 2.13 1uhcA13 GLU 51 HG3 0.06 -0.00 -0.10 -0.04 2.34 2.27 1uhcA13 TRP 52 H 0.20 0.18 -0.10 -0.55 7.97 7.71 1uhcA13 TRP 52 HA -0.14 0.05 1.02 -0.75 4.62 4.79 1uhcA13 TRP 52 HB2 -0.18 -0.12 0.01 -0.04 3.23 2.90 1uhcA13 TRP 52 HB3 -0.08 0.10 -0.13 -0.04 3.23 3.08 1uhcA13 TRP 52 HD1 -0.08 -0.13 -0.32 -0.04 7.22 6.65 1uhcA13 TRP 52 HE1 -0.04 0.02 -0.07 -0.04 10.20 10.06 1uhcA13 TRP 52 HE3 -0.05 0.08 -0.97 -0.04 7.59 6.61 1uhcA13 TRP 52 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.39 1uhcA13 TRP 52 HZ3 -0.26 0.10 0.06 -0.04 7.13 6.99 1uhcA13 TRP 52 HH2 0.12 0.03 0.03 -0.04 7.19 7.34 1uhcA13 TRP 53 H 0.04 0.19 0.08 -0.55 7.97 7.73 1uhcA13 TRP 53 HA 0.05 0.15 0.54 -0.75 4.62 4.61 1uhcA13 TRP 53 HB2 -0.07 -0.03 -0.05 -0.04 3.23 3.04 1uhcA13 TRP 53 HB3 -0.16 0.11 0.12 -0.04 3.23 3.27 1uhcA13 TRP 53 HD1 0.06 -0.01 -0.64 -0.04 7.22 6.59 1uhcA13 TRP 53 HE1 0.16 0.12 -0.08 -0.04 10.20 10.36 1uhcA13 TRP 53 HE3 -0.13 -0.02 -0.11 -0.04 7.59 7.29 1uhcA13 TRP 53 HZ2 0.17 0.02 -0.03 -0.04 7.44 7.56 1uhcA13 TRP 53 HZ3 0.11 -0.01 -0.08 -0.04 7.13 7.11 1uhcA13 TRP 53 HH2 0.21 0.01 -0.06 -0.04 7.19 7.31 1uhcA13 LEU 54 H 0.14 0.39 0.22 -0.55 8.37 8.58 1uhcA13 LEU 54 HA 0.23 0.20 0.99 -0.75 4.35 5.01 1uhcA13 LEU 54 HB2 0.31 0.10 -0.01 -0.04 1.64 2.00 1uhcA13 LEU 54 HB3 0.05 -0.23 0.26 -0.04 1.64 1.67 1uhcA13 LEU 54 HG -0.05 0.01 -0.18 -0.04 1.64 1.37 1uhcA13 LEU 54 HD13 -0.36 0.05 -0.19 -0.04 0.93 0.38 1uhcA13 LEU 54 HD23 -0.10 -0.00 -0.06 -0.04 0.89 0.70 1uhcA13 ALA 55 H 0.11 0.43 0.23 -0.55 8.40 8.62 1uhcA13 ALA 55 HA 0.00 0.35 0.99 -0.75 4.34 4.93 1uhcA13 ALA 55 HB3 0.08 -0.01 -0.14 -0.04 1.41 1.30 1uhcA13 GLU 56 H 0.00 0.43 0.22 -0.55 8.60 8.71 1uhcA13 GLU 56 HA 0.01 0.45 1.12 -0.75 4.29 5.12 1uhcA13 GLU 56 HB2 -0.02 -0.03 -0.09 -0.04 2.09 1.91 1uhcA13 GLU 56 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.09 1uhcA13 GLU 56 HG2 0.00 -0.11 -0.36 -0.04 2.34 1.83 1uhcA13 GLU 56 HG3 -0.01 0.03 -0.50 -0.04 2.34 1.82 1uhcA13 VAL 57 H 0.03 0.54 0.16 -0.55 8.24 8.43 1uhcA13 VAL 57 HA 0.03 0.10 1.02 -0.75 4.13 4.54 1uhcA13 VAL 57 HB 0.05 0.04 0.07 -0.04 2.12 2.24 1uhcA13 VAL 57 HG13 0.07 0.09 -0.05 -0.04 0.97 1.03 1uhcA13 VAL 57 HG23 0.07 0.03 0.00 -0.04 0.95 1.01 1uhcA13 ASN 58 H 0.03 0.16 0.16 -0.55 8.53 8.33 1uhcA13 ASN 58 HA 0.02 0.03 0.35 -0.75 4.76 4.41 1uhcA13 ASN 58 HB2 0.03 0.15 -0.27 -0.04 2.88 2.75 1uhcA13 ASN 58 HB3 0.02 0.02 0.25 -0.04 2.79 3.04 1uhcA13 ASN 58 HD21 0.03 0.01 -0.12 -0.04 7.03 6.91 1uhcA13 ASN 58 HD22 0.03 0.01 0.00 -0.04 7.74 7.73 1uhcA13 GLY 59 H 0.01 0.07 -0.12 -0.55 8.43 7.84 1uhcA13 GLY 59 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 1uhcA13 GLY 59 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1uhcA13 LYS 60 H 0.01 0.11 -0.91 -0.55 8.42 7.07 1uhcA13 LYS 60 HA -0.00 0.10 0.92 -0.75 4.32 4.59 1uhcA13 LYS 60 HB2 0.02 0.28 0.11 -0.04 1.87 2.25 1uhcA13 LYS 60 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.68 1uhcA13 LYS 60 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1uhcA13 LYS 60 HG3 0.01 0.18 -0.10 -0.04 1.46 1.51 1uhcA13 LYS 60 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1uhcA13 LYS 60 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1uhcA13 LYS 60 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1uhcA13 LYS 60 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 1uhcA13 LYS 61 H -0.02 0.17 0.12 -0.55 8.42 8.14 1uhcA13 LYS 61 HA -0.02 0.21 0.89 -0.75 4.32 4.64 1uhcA13 LYS 61 HB2 -0.06 0.01 0.07 -0.04 1.87 1.86 1uhcA13 LYS 61 HB3 -0.09 -0.03 -0.03 -0.04 1.79 1.60 1uhcA13 LYS 61 HG2 -0.03 0.00 -0.15 -0.04 1.46 1.24 1uhcA13 LYS 61 HG3 -0.03 -0.03 -0.20 -0.04 1.46 1.17 1uhcA13 LYS 61 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.53 1uhcA13 LYS 61 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 1uhcA13 LYS 61 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 1uhcA13 LYS 61 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1uhcA13 GLY 62 H -0.03 0.40 0.24 -0.55 8.43 8.49 1uhcA13 GLY 62 HA2 -0.08 0.24 0.56 -0.51 4.01 4.22 1uhcA13 GLY 62 HA3 0.04 0.03 0.25 -0.51 4.01 3.83 1uhcA13 TYR 63 H 0.03 0.19 0.02 -0.55 8.29 7.98 1uhcA13 TYR 63 HA 0.17 0.21 0.69 -0.75 4.56 4.88 1uhcA13 TYR 63 HB2 0.02 -0.09 0.11 -0.04 3.06 3.05 1uhcA13 TYR 63 HB3 0.18 0.02 -0.04 -0.04 2.98 3.10 1uhcA13 TYR 63 HD2 0.06 0.12 -0.14 -0.04 7.15 7.15 1uhcA13 TYR 63 HE2 0.04 0.04 0.01 -0.04 6.85 6.90 1uhcA13 VAL 64 H 0.32 0.39 0.34 -0.55 8.24 8.74 1uhcA13 VAL 64 HA 0.13 0.20 0.85 -0.75 4.13 4.56 1uhcA13 VAL 64 HB -0.08 -0.02 -0.17 -0.04 2.12 1.80 1uhcA13 VAL 64 HG13 -0.13 0.03 -0.01 -0.04 0.97 0.82 1uhcA13 VAL 64 HG23 0.13 0.04 0.00 -0.04 0.95 1.08 1uhcA13 PRO 65 HA -2.32 0.14 0.68 -0.51 4.44 2.42 1uhcA13 PRO 65 HB2 -0.80 -0.08 0.10 -0.04 2.28 1.46 1uhcA13 PRO 65 HB3 -2.23 0.07 0.12 -0.04 2.02 -0.06 1uhcA13 PRO 65 HG2 -1.39 0.04 0.14 -0.04 2.03 0.78 1uhcA13 PRO 65 HG3 -1.69 0.08 0.11 -0.04 2.03 0.48 1uhcA13 PRO 65 HD2 -0.99 0.16 0.17 -0.04 3.68 2.98 1uhcA13 PRO 65 HD3 -1.37 0.19 0.24 -0.04 3.65 2.68 1uhcA13 SER 66 H -0.87 0.51 0.36 -0.55 8.46 7.91 1uhcA13 SER 66 HA -0.84 0.04 0.21 -0.75 4.49 3.14 1uhcA13 SER 66 HB2 -1.55 0.02 -0.02 -0.04 3.95 2.36 1uhcA13 SER 66 HB3 -1.29 -0.12 -0.23 -0.04 3.93 2.25 1uhcA13 ASN 67 H -0.51 0.01 -0.60 -0.55 8.53 6.89 1uhcA13 ASN 67 HA -0.24 0.12 0.46 -0.75 4.76 4.35 1uhcA13 ASN 67 HB2 -0.20 -0.04 0.06 -0.04 2.88 2.66 1uhcA13 ASN 67 HB3 0.05 0.03 -0.08 -0.04 2.79 2.74 1uhcA13 ASN 67 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1uhcA13 ASN 67 HD22 -0.05 0.00 0.02 -0.04 7.74 7.67 1uhcA13 TYR 68 H -0.12 0.86 -0.27 -0.55 8.29 8.20 1uhcA13 TYR 68 HA -0.07 0.15 0.90 -0.75 4.56 4.78 1uhcA13 TYR 68 HB2 -0.36 0.14 0.18 -0.04 3.06 2.98 1uhcA13 TYR 68 HB3 -0.06 -0.04 0.22 -0.04 2.98 3.06 1uhcA13 TYR 68 HD2 -0.03 -0.09 -0.18 -0.04 7.15 6.80 1uhcA13 TYR 68 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1uhcA13 ILE 69 H -0.20 0.31 -0.36 -0.55 8.25 7.45 1uhcA13 ILE 69 HA -0.06 0.20 0.87 -0.75 4.18 4.44 1uhcA13 ILE 69 HB -0.26 0.13 0.02 -0.04 1.89 1.74 1uhcA13 ILE 69 HG12 -0.34 -0.01 -0.29 -0.04 1.49 0.81 1uhcA13 ILE 69 HG13 -0.44 -0.09 -0.14 -0.04 1.21 0.50 1uhcA13 ILE 69 HG23 0.39 -0.02 -0.05 -0.04 0.93 1.21 1uhcA13 ILE 69 HD13 0.01 0.01 -0.30 -0.04 0.88 0.56 1uhcA13 ARG 70 H -0.16 0.23 0.24 -0.55 8.46 8.22 1uhcA13 ARG 70 HA -0.37 0.07 0.52 -0.75 4.34 3.81 1uhcA13 ARG 70 HB2 -0.88 0.10 -0.34 -0.04 1.90 0.73 1uhcA13 ARG 70 HB3 -2.33 -0.01 -0.15 -0.04 1.80 -0.73 1uhcA13 ARG 70 HG2 -0.28 0.22 0.19 -0.04 1.67 1.75 1uhcA13 ARG 70 HG3 -0.15 -0.04 -0.03 -0.04 1.67 1.40 1uhcA13 ARG 70 HD2 -0.12 -0.02 0.05 -0.04 3.22 3.10 1uhcA13 ARG 70 HD3 -0.36 0.01 0.07 -0.04 3.22 2.91 1uhcA13 LYS 71 H -0.49 0.25 0.09 -0.55 8.42 7.71 1uhcA13 LYS 71 HA -0.69 0.18 1.17 -0.75 4.32 4.23 1uhcA13 LYS 71 HB2 -1.84 -0.04 -0.03 -0.04 1.87 -0.09 1uhcA13 LYS 71 HB3 -0.52 -0.04 0.10 -0.04 1.79 1.28 1uhcA13 LYS 71 HG2 -0.21 0.01 -0.04 -0.04 1.46 1.17 1uhcA13 LYS 71 HG3 -0.28 0.14 -0.16 -0.04 1.46 1.12 1uhcA13 LYS 71 HD2 -0.07 -0.07 -0.02 -0.04 1.69 1.49 1uhcA13 LYS 71 HD3 -0.31 -0.04 -0.03 -0.04 1.68 1.25 1uhcA13 LYS 71 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1uhcA13 LYS 71 HE3 -0.06 0.06 -0.02 -0.04 2.99 2.93 1uhcA13 THR 72 H 0.01 0.14 0.09 -0.55 8.28 7.97 1uhcA13 THR 72 HA 0.40 0.00 0.26 -0.75 4.39 4.30 1uhcA13 THR 72 HB 0.07 -0.01 0.19 -0.04 4.32 4.53 1uhcA13 THR 72 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1uhcA13 GLU 73 H 0.06 0.14 0.19 -0.55 8.60 8.44 1uhcA13 GLU 73 HA 0.08 0.11 0.83 -0.75 4.29 4.55 1uhcA13 GLU 73 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 1uhcA13 GLU 73 HB3 0.01 0.04 -0.10 -0.04 1.99 1.91 1uhcA13 GLU 73 HG2 0.04 0.01 -0.08 -0.04 2.34 2.26 1uhcA13 GLU 73 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1uhcA13 SER 74 H 0.01 0.11 0.19 -0.55 8.46 8.22 1uhcA13 SER 74 HA -0.01 0.19 0.83 -0.75 4.49 4.74 1uhcA13 SER 74 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1uhcA13 SER 74 HB3 -0.03 0.06 0.08 -0.04 3.93 4.00 1uhcA13 GLY 75 H -0.01 0.24 0.20 -0.55 8.43 8.32 1uhcA13 GLY 75 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1uhcA13 GLY 75 HA3 -0.00 0.18 0.58 -0.51 4.01 4.26 1uhcA13 PRO 76 HA -0.00 0.08 0.51 -0.51 4.44 4.52 1uhcA13 PRO 76 HB2 0.00 0.02 0.23 -0.04 2.28 2.49 1uhcA13 PRO 76 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1uhcA13 PRO 76 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 1uhcA13 PRO 76 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1uhcA13 PRO 76 HD2 -0.00 0.16 0.10 -0.04 3.68 3.89 1uhcA13 PRO 76 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1uhcA13 SER 77 H 0.00 0.66 -0.14 -0.55 8.46 8.44 1uhcA13 SER 77 HA 0.00 0.01 0.48 -0.75 4.49 4.23 1uhcA13 SER 77 HB2 0.00 -0.02 -0.51 -0.04 3.95 3.37 1uhcA13 SER 77 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 1uhcA13 SER 78 H 0.00 0.11 0.05 -0.55 8.46 8.08 1uhcA13 SER 78 HA 0.01 0.09 0.37 -0.75 4.49 4.20 1uhcA13 SER 78 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1uhcA13 SER 78 HB3 0.01 -0.08 0.13 -0.04 3.93 3.94 1uhcA13 GLY 79 H 0.01 -0.00 -0.26 -0.55 8.43 7.63 1uhcA13 GLY 79 HA2 0.01 0.01 0.09 -0.51 4.01 3.61 1uhcA13 GLY 79 HA3 0.01 0.24 0.39 -0.51 4.01 4.15